Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806025281/gk2018sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806025281/gk2018Isup2.hkl |
CCDC reference: 618202
Data collection: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT (Bruker, 2000); 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.
(C14H16N)[Ni(C4N2S2)2] | Z = 4 |
Mr = 537.35 | F(000) = 1100 |
Triclinic, P1 | Dx = 1.479 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 7.006 (2) Å | Cell parameters from 995 reflections |
b = 14.897 (4) Å | θ = 2.6–26.5° |
c = 23.997 (6) Å | µ = 1.17 mm−1 |
α = 79.960 (11)° | T = 293 K |
β = 81.661 (10)° | Block, black |
γ = 80.280 (11)° | 0.39 × 0.31 × 0.25 mm |
V = 2413.5 (11) Å3 |
Bruker SMART CCD area-detector diffractometer | 8337 independent reflections |
Radiation source: fine-focus sealed tube | 5250 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.036 |
φ and ω scans | θmax = 25.0°, θmin = 2.1° |
Absorption correction: multi-scan (SADABS, Bruker, 2000) | h = −8→8 |
Tmin = 0.656, Tmax = 0.748 | k = −12→17 |
11998 measured reflections | l = −28→28 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.068 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.174 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.08P)2] where P = (Fo2 + 2Fc2)/3 |
8337 reflections | (Δ/σ)max = 0.008 |
581 parameters | Δρmax = 0.78 e Å−3 |
312 restraints | Δρmin = −0.64 e Å−3 |
Experimental. IR data (KBr,cm-1): 3085(w); 3030(w); 2989(w); 2924(w); 2855(w); 2207(s); 1630(s); 1561(m); 1543(m); 1498(s); 1449(s); 1387(m); 1333(s); 1241(s); 1192(s); 1159(m); 1142(m);1055(m); 1028(m); 916(m); 886(m); 804(m); 793(m); 765(m); 717(m); 695(m); 685(m); 584(m); 525(s); 503(s). |
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 | ||
Ni1 | 0.20840 (10) | 0.50294 (5) | 0.04660 (3) | 0.0520 (2) | |
Ni2 | 0.24806 (10) | 0.07631 (5) | 0.47818 (3) | 0.0531 (2) | |
S1 | 0.3140 (2) | 0.36494 (11) | 0.08327 (6) | 0.0634 (5) | |
S2 | 0.3044 (2) | 0.47544 (10) | −0.03901 (6) | 0.0553 (4) | |
S3 | 0.1184 (2) | 0.64434 (11) | 0.01180 (6) | 0.0544 (4) | |
S4 | 0.1008 (2) | 0.52517 (11) | 0.13223 (6) | 0.0599 (4) | |
S5 | 0.3047 (2) | 0.05781 (11) | 0.39068 (7) | 0.0618 (4) | |
S6 | 0.2204 (2) | 0.22353 (11) | 0.45621 (7) | 0.0663 (5) | |
S7 | 0.1828 (2) | 0.09420 (12) | 0.56570 (7) | 0.0685 (5) | |
S8 | 0.2711 (2) | −0.07045 (11) | 0.49912 (7) | 0.0604 (4) | |
N1 | 0.5774 (8) | 0.1447 (4) | 0.0425 (2) | 0.0797 (15) | |
N2 | 0.5518 (8) | 0.2818 (4) | −0.1150 (2) | 0.0702 (14) | |
N3 | −0.1353 (8) | 0.8624 (4) | 0.0602 (2) | 0.0808 (16) | |
N4 | −0.1380 (8) | 0.7128 (4) | 0.2129 (2) | 0.0845 (16) | |
N5 | 0.3515 (11) | 0.1875 (5) | 0.2454 (3) | 0.1032 (18) | |
N6 | 0.2160 (10) | 0.4073 (5) | 0.3321 (3) | 0.0975 (18) | |
N7 | 0.1114 (10) | −0.0399 (5) | 0.7100 (3) | 0.1012 (18) | |
N8 | 0.2354 (9) | −0.2560 (4) | 0.6222 (3) | 0.0867 (17) | |
N9 | 0.3630 (7) | 0.9731 (3) | 0.14166 (19) | 0.0585 (9) | |
N10 | 0.6522 (8) | 0.5345 (4) | 0.3149 (2) | 0.0713 (10) | |
C1 | 0.5016 (9) | 0.2194 (5) | 0.0348 (3) | 0.0612 (12) | |
C2 | 0.4105 (8) | 0.3134 (4) | 0.0253 (2) | 0.0569 (11) | |
C3 | 0.4048 (8) | 0.3615 (4) | −0.0282 (2) | 0.0552 (11) | |
C4 | 0.4855 (9) | 0.3182 (4) | −0.0769 (3) | 0.0582 (12) | |
C5 | −0.0678 (9) | 0.7866 (5) | 0.0647 (2) | 0.0628 (13) | |
C6 | 0.0134 (8) | 0.6917 (4) | 0.0720 (2) | 0.0580 (11) | |
C7 | 0.0064 (8) | 0.6407 (4) | 0.1234 (2) | 0.0584 (11) | |
C8 | −0.0732 (9) | 0.6800 (5) | 0.1733 (3) | 0.0651 (13) | |
C9 | 0.3239 (10) | 0.1796 (5) | 0.2938 (3) | 0.0749 (14) | |
C10 | 0.2943 (9) | 0.1682 (4) | 0.3541 (3) | 0.0666 (12) | |
C11 | 0.2532 (9) | 0.2407 (5) | 0.3835 (3) | 0.0670 (12) | |
C12 | 0.2337 (10) | 0.3328 (5) | 0.3555 (3) | 0.0736 (14) | |
C13 | 0.1432 (10) | −0.0283 (5) | 0.6613 (3) | 0.0768 (14) | |
C14 | 0.1850 (9) | −0.0154 (5) | 0.6010 (3) | 0.0691 (12) | |
C15 | 0.2247 (9) | −0.0889 (5) | 0.5720 (3) | 0.0666 (12) | |
C16 | 0.2298 (9) | −0.1820 (5) | 0.5993 (3) | 0.0699 (14) | |
C17 | 0.3535 (9) | 0.9534 (4) | 0.0898 (2) | 0.0617 (11) | |
H17 | 0.4413 | 0.9058 | 0.0761 | 0.074* | |
C18 | 0.2186 (9) | 1.0017 (4) | 0.0573 (2) | 0.0643 (12) | |
H18 | 0.2120 | 0.9870 | 0.0216 | 0.077* | |
C19 | 0.0897 (9) | 1.0732 (4) | 0.0773 (2) | 0.0648 (12) | |
H19 | −0.0047 | 1.1066 | 0.0552 | 0.078* | |
C20 | 0.1014 (9) | 1.0948 (4) | 0.1297 (2) | 0.0622 (11) | |
C21 | 0.2380 (9) | 1.0425 (4) | 0.1615 (2) | 0.0585 (11) | |
H21 | 0.2449 | 1.0551 | 0.1977 | 0.070* | |
C22 | 0.5110 (9) | 0.9167 (4) | 0.1773 (2) | 0.0637 (11) | |
H22 | 0.5695 | 0.8634 | 0.1585 | 0.076* | |
C23 | 0.4104 (10) | 0.8802 (4) | 0.2355 (3) | 0.0666 (11) | |
C24 | 0.2456 (10) | 0.8397 (4) | 0.2383 (3) | 0.0731 (12) | |
H24 | 0.1957 | 0.8365 | 0.2050 | 0.088* | |
C25 | 0.1537 (11) | 0.8039 (5) | 0.2905 (3) | 0.0801 (13) | |
H25 | 0.0427 | 0.7764 | 0.2925 | 0.096* | |
C26 | 0.2288 (11) | 0.8097 (5) | 0.3389 (3) | 0.0816 (14) | |
H26 | 0.1664 | 0.7866 | 0.3740 | 0.098* | |
C27 | 0.3895 (11) | 0.8475 (5) | 0.3370 (3) | 0.0795 (13) | |
H27 | 0.4397 | 0.8495 | 0.3705 | 0.095* | |
C28 | 0.4811 (10) | 0.8840 (4) | 0.2848 (3) | 0.0732 (12) | |
H28 | 0.5920 | 0.9113 | 0.2834 | 0.088* | |
C29 | 0.6695 (10) | 0.9728 (5) | 0.1778 (3) | 0.0777 (17) | |
H29A | 0.7216 | 0.9936 | 0.1393 | 0.117* | |
H29B | 0.7713 | 0.9356 | 0.1979 | 0.117* | |
H29C | 0.6168 | 1.0251 | 0.1965 | 0.117* | |
C30 | −0.0354 (10) | 1.1738 (4) | 0.1527 (3) | 0.0762 (18) | |
H30A | −0.1640 | 1.1749 | 0.1430 | 0.114* | |
H30B | 0.0104 | 1.2310 | 0.1364 | 0.114* | |
H30C | −0.0393 | 1.1655 | 0.1934 | 0.114* | |
C31 | 0.5252 (10) | 0.6000 (5) | 0.2893 (2) | 0.0710 (12) | |
H31 | 0.4793 | 0.6535 | 0.3051 | 0.085* | |
C32 | 0.4631 (10) | 0.5887 (5) | 0.2406 (3) | 0.0747 (12) | |
H32 | 0.3722 | 0.6336 | 0.2231 | 0.090* | |
C33 | 0.5347 (10) | 0.5109 (5) | 0.2171 (3) | 0.0750 (12) | |
H33 | 0.4950 | 0.5037 | 0.1830 | 0.090* | |
C34 | 0.6629 (10) | 0.4441 (5) | 0.2431 (3) | 0.0754 (12) | |
C35 | 0.7193 (10) | 0.4575 (5) | 0.2921 (3) | 0.0725 (12) | |
H35 | 0.8070 | 0.4121 | 0.3106 | 0.087* | |
C36 | 0.7229 (11) | 0.5460 (5) | 0.3694 (3) | 0.0845 (12) | |
H36 | 0.7867 | 0.4855 | 0.3859 | 0.101* | |
C37 | 0.5499 (13) | 0.5739 (6) | 0.4107 (3) | 0.0953 (13) | |
C38 | 0.4129 (13) | 0.5167 (6) | 0.4259 (3) | 0.1024 (15) | |
H38 | 0.4289 | 0.4632 | 0.4096 | 0.123* | |
C39 | 0.2487 (13) | 0.5353 (6) | 0.4651 (3) | 0.1128 (16) | |
H39 | 0.1564 | 0.4955 | 0.4760 | 0.135* | |
C40 | 0.2329 (15) | 0.6163 (7) | 0.4864 (3) | 0.1167 (17) | |
H40 | 0.1198 | 0.6343 | 0.5097 | 0.140* | |
C41 | 0.3699 (14) | 0.6701 (7) | 0.4755 (3) | 0.1150 (16) | |
H41 | 0.3570 | 0.7207 | 0.4944 | 0.138* | |
C42 | 0.5328 (14) | 0.6523 (6) | 0.4364 (3) | 0.1075 (15) | |
H42 | 0.6271 | 0.6914 | 0.4276 | 0.129* | |
C43 | 0.8721 (12) | 0.6082 (6) | 0.3555 (3) | 0.102 (2) | |
H43A | 0.9792 | 0.5822 | 0.3307 | 0.153* | |
H43B | 0.9181 | 0.6157 | 0.3900 | 0.153* | |
H43C | 0.8160 | 0.6671 | 0.3369 | 0.153* | |
C44 | 0.7439 (12) | 0.3567 (5) | 0.2192 (3) | 0.102 (2) | |
H44A | 0.6711 | 0.3516 | 0.1892 | 0.152* | |
H44B | 0.7339 | 0.3047 | 0.2488 | 0.152* | |
H44C | 0.8784 | 0.3580 | 0.2043 | 0.152* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ni1 | 0.0501 (5) | 0.0544 (5) | 0.0514 (4) | −0.0117 (4) | 0.0018 (3) | −0.0102 (4) |
Ni2 | 0.0437 (4) | 0.0569 (5) | 0.0579 (5) | −0.0015 (4) | 0.0018 (3) | −0.0189 (4) |
S1 | 0.0712 (11) | 0.0611 (10) | 0.0527 (9) | −0.0056 (8) | 0.0021 (8) | −0.0064 (8) |
S2 | 0.0567 (9) | 0.0550 (10) | 0.0542 (9) | −0.0108 (8) | −0.0010 (7) | −0.0106 (8) |
S3 | 0.0513 (9) | 0.0593 (10) | 0.0498 (8) | −0.0074 (7) | 0.0039 (7) | −0.0090 (7) |
S4 | 0.0660 (10) | 0.0615 (10) | 0.0478 (8) | −0.0070 (8) | 0.0012 (7) | −0.0051 (8) |
S5 | 0.0665 (10) | 0.0550 (10) | 0.0645 (9) | −0.0030 (8) | −0.0001 (8) | −0.0227 (8) |
S6 | 0.0727 (11) | 0.0589 (10) | 0.0672 (10) | 0.0018 (9) | −0.0018 (8) | −0.0255 (8) |
S7 | 0.0676 (11) | 0.0741 (12) | 0.0627 (9) | −0.0033 (9) | 0.0048 (8) | −0.0249 (9) |
S8 | 0.0573 (10) | 0.0582 (10) | 0.0641 (9) | −0.0051 (8) | 0.0010 (8) | −0.0155 (8) |
N1 | 0.081 (3) | 0.069 (3) | 0.080 (3) | −0.003 (3) | 0.003 (3) | −0.006 (3) |
N2 | 0.084 (3) | 0.063 (3) | 0.063 (3) | −0.011 (3) | 0.003 (3) | −0.016 (3) |
N3 | 0.085 (3) | 0.073 (3) | 0.069 (3) | 0.006 (3) | 0.011 (3) | −0.004 (3) |
N4 | 0.088 (4) | 0.096 (4) | 0.063 (3) | 0.001 (3) | 0.005 (3) | −0.019 (3) |
N5 | 0.136 (4) | 0.101 (4) | 0.076 (3) | −0.025 (3) | −0.006 (4) | −0.019 (3) |
N6 | 0.109 (4) | 0.077 (4) | 0.104 (4) | −0.015 (3) | −0.010 (3) | −0.006 (3) |
N7 | 0.106 (4) | 0.119 (4) | 0.076 (3) | −0.016 (3) | −0.006 (3) | −0.011 (4) |
N8 | 0.080 (3) | 0.087 (4) | 0.087 (4) | −0.015 (3) | −0.006 (3) | 0.003 (3) |
N9 | 0.0677 (19) | 0.0535 (19) | 0.0521 (17) | −0.0037 (16) | 0.0034 (16) | −0.0157 (16) |
N10 | 0.088 (2) | 0.068 (2) | 0.0553 (18) | −0.0007 (18) | −0.0064 (17) | −0.0135 (17) |
C1 | 0.061 (3) | 0.058 (3) | 0.063 (2) | −0.012 (2) | 0.000 (2) | −0.007 (2) |
C2 | 0.056 (2) | 0.055 (2) | 0.060 (2) | −0.013 (2) | −0.002 (2) | −0.009 (2) |
C3 | 0.055 (2) | 0.055 (2) | 0.058 (2) | −0.015 (2) | −0.002 (2) | −0.010 (2) |
C4 | 0.061 (3) | 0.056 (3) | 0.060 (2) | −0.016 (2) | −0.002 (2) | −0.011 (2) |
C5 | 0.059 (3) | 0.067 (3) | 0.056 (2) | −0.001 (2) | 0.003 (2) | −0.009 (2) |
C6 | 0.053 (2) | 0.066 (2) | 0.052 (2) | −0.005 (2) | 0.003 (2) | −0.012 (2) |
C7 | 0.055 (2) | 0.068 (3) | 0.050 (2) | −0.006 (2) | 0.001 (2) | −0.012 (2) |
C8 | 0.064 (3) | 0.074 (3) | 0.053 (2) | −0.002 (2) | 0.001 (2) | −0.013 (2) |
C9 | 0.091 (3) | 0.075 (3) | 0.065 (3) | −0.019 (3) | −0.006 (3) | −0.021 (3) |
C10 | 0.075 (3) | 0.068 (3) | 0.062 (2) | −0.017 (2) | −0.007 (2) | −0.019 (2) |
C11 | 0.071 (3) | 0.066 (3) | 0.067 (3) | −0.013 (2) | −0.008 (2) | −0.015 (2) |
C12 | 0.078 (3) | 0.069 (3) | 0.075 (3) | −0.014 (3) | −0.008 (2) | −0.013 (3) |
C13 | 0.070 (3) | 0.095 (3) | 0.065 (3) | −0.014 (3) | −0.002 (3) | −0.012 (3) |
C14 | 0.059 (2) | 0.088 (3) | 0.061 (2) | −0.014 (2) | −0.003 (2) | −0.011 (2) |
C15 | 0.054 (2) | 0.083 (3) | 0.063 (3) | −0.014 (2) | −0.003 (2) | −0.010 (2) |
C16 | 0.059 (3) | 0.084 (3) | 0.066 (3) | −0.015 (3) | −0.003 (2) | −0.010 (3) |
C17 | 0.071 (2) | 0.058 (2) | 0.053 (2) | −0.0031 (19) | 0.0044 (19) | −0.0167 (19) |
C18 | 0.073 (2) | 0.063 (2) | 0.054 (2) | −0.005 (2) | 0.001 (2) | −0.016 (2) |
C19 | 0.071 (2) | 0.063 (2) | 0.056 (2) | −0.005 (2) | 0.002 (2) | −0.012 (2) |
C20 | 0.070 (2) | 0.058 (2) | 0.055 (2) | −0.0042 (19) | 0.0069 (19) | −0.0159 (19) |
C21 | 0.068 (2) | 0.055 (2) | 0.050 (2) | −0.0055 (19) | 0.0055 (19) | −0.0177 (19) |
C22 | 0.074 (2) | 0.057 (2) | 0.0573 (19) | −0.0030 (18) | 0.0028 (19) | −0.0156 (18) |
C23 | 0.081 (2) | 0.055 (2) | 0.0599 (18) | −0.0014 (18) | 0.0030 (19) | −0.0150 (18) |
C24 | 0.084 (3) | 0.060 (2) | 0.066 (2) | 0.001 (2) | 0.004 (2) | −0.010 (2) |
C25 | 0.090 (3) | 0.065 (2) | 0.074 (2) | 0.004 (2) | 0.009 (2) | −0.008 (2) |
C26 | 0.097 (3) | 0.064 (2) | 0.070 (2) | 0.006 (2) | 0.012 (2) | −0.011 (2) |
C27 | 0.101 (3) | 0.062 (2) | 0.068 (2) | 0.004 (2) | 0.004 (2) | −0.016 (2) |
C28 | 0.092 (3) | 0.058 (2) | 0.065 (2) | −0.003 (2) | 0.001 (2) | −0.016 (2) |
C29 | 0.078 (4) | 0.078 (4) | 0.077 (3) | −0.015 (3) | −0.004 (3) | −0.013 (3) |
C30 | 0.081 (4) | 0.062 (3) | 0.075 (3) | 0.005 (3) | 0.012 (3) | −0.016 (3) |
C31 | 0.086 (3) | 0.066 (2) | 0.056 (2) | 0.001 (2) | −0.005 (2) | −0.011 (2) |
C32 | 0.087 (3) | 0.072 (3) | 0.058 (2) | 0.002 (2) | −0.005 (2) | −0.009 (2) |
C33 | 0.090 (3) | 0.073 (3) | 0.059 (2) | −0.005 (2) | −0.002 (2) | −0.015 (2) |
C34 | 0.091 (3) | 0.067 (2) | 0.065 (2) | −0.002 (2) | 0.004 (2) | −0.020 (2) |
C35 | 0.086 (2) | 0.065 (2) | 0.062 (2) | 0.001 (2) | 0.001 (2) | −0.014 (2) |
C36 | 0.105 (3) | 0.084 (2) | 0.062 (2) | −0.002 (2) | −0.013 (2) | −0.015 (2) |
C37 | 0.123 (3) | 0.095 (3) | 0.064 (2) | 0.010 (2) | −0.011 (2) | −0.023 (2) |
C38 | 0.126 (3) | 0.108 (3) | 0.066 (2) | 0.014 (3) | −0.008 (2) | −0.028 (2) |
C39 | 0.134 (3) | 0.119 (3) | 0.074 (3) | 0.019 (3) | −0.006 (3) | −0.023 (3) |
C40 | 0.139 (4) | 0.118 (3) | 0.076 (3) | 0.027 (3) | −0.003 (3) | −0.022 (3) |
C41 | 0.146 (4) | 0.108 (3) | 0.077 (3) | 0.023 (3) | −0.004 (3) | −0.023 (3) |
C42 | 0.139 (3) | 0.101 (3) | 0.073 (2) | 0.013 (3) | −0.008 (2) | −0.020 (2) |
C43 | 0.115 (4) | 0.110 (4) | 0.085 (4) | −0.030 (4) | −0.018 (4) | −0.007 (4) |
C44 | 0.125 (5) | 0.079 (4) | 0.097 (4) | −0.004 (4) | 0.008 (4) | −0.032 (4) |
Ni1—S1 | 2.1430 (18) | C21—H21 | 0.9300 |
Ni1—S4 | 2.1458 (16) | C22—C29 | 1.501 (8) |
Ni1—S3 | 2.1501 (18) | C22—C23 | 1.524 (8) |
Ni1—S2 | 2.1543 (16) | C22—H22 | 0.9800 |
Ni2—S5 | 2.1367 (17) | C23—C28 | 1.361 (9) |
Ni2—S7 | 2.1369 (18) | C23—C24 | 1.378 (9) |
Ni2—S8 | 2.1400 (19) | C24—C25 | 1.383 (8) |
Ni2—S6 | 2.1468 (19) | C24—H24 | 0.9300 |
S1—C2 | 1.704 (6) | C25—C26 | 1.363 (9) |
S2—C3 | 1.714 (6) | C25—H25 | 0.9300 |
S3—C6 | 1.732 (6) | C26—C27 | 1.333 (10) |
S4—C7 | 1.724 (6) | C26—H26 | 0.9300 |
S5—C10 | 1.719 (7) | C27—C28 | 1.388 (8) |
S6—C11 | 1.707 (6) | C27—H27 | 0.9300 |
S7—C14 | 1.701 (7) | C28—H28 | 0.9300 |
S8—C15 | 1.713 (6) | C29—H29A | 0.9600 |
N1—C1 | 1.146 (7) | C29—H29B | 0.9600 |
N2—C4 | 1.144 (7) | C29—H29C | 0.9600 |
N3—C5 | 1.142 (7) | C30—H30A | 0.9600 |
N4—C8 | 1.143 (7) | C30—H30B | 0.9600 |
N5—C9 | 1.139 (8) | C30—H30C | 0.9600 |
N6—C12 | 1.149 (8) | C31—C32 | 1.353 (8) |
N7—C13 | 1.147 (8) | C31—H31 | 0.9300 |
N8—C16 | 1.140 (8) | C32—C33 | 1.364 (8) |
N9—C17 | 1.341 (7) | C32—H32 | 0.9300 |
N9—C21 | 1.344 (7) | C33—C34 | 1.353 (9) |
N9—C22 | 1.491 (7) | C33—H33 | 0.9300 |
N10—C31 | 1.332 (7) | C34—C35 | 1.349 (9) |
N10—C35 | 1.340 (7) | C34—C44 | 1.505 (9) |
N10—C36 | 1.511 (8) | C35—H35 | 0.9300 |
C1—C2 | 1.432 (8) | C36—C43 | 1.477 (10) |
C2—C3 | 1.360 (8) | C36—C37 | 1.499 (10) |
C3—C4 | 1.431 (8) | C36—H36 | 0.9800 |
C5—C6 | 1.423 (9) | C37—C38 | 1.358 (11) |
C6—C7 | 1.329 (8) | C37—C42 | 1.395 (11) |
C7—C8 | 1.426 (8) | C38—C39 | 1.398 (10) |
C9—C10 | 1.414 (8) | C38—H38 | 0.9300 |
C10—C11 | 1.360 (8) | C39—C40 | 1.372 (12) |
C11—C12 | 1.412 (9) | C39—H39 | 0.9300 |
C13—C14 | 1.419 (9) | C40—C41 | 1.321 (13) |
C14—C15 | 1.367 (9) | C40—H40 | 0.9300 |
C15—C16 | 1.425 (9) | C41—C42 | 1.389 (10) |
C17—C18 | 1.344 (8) | C41—H41 | 0.9300 |
C17—H17 | 0.9300 | C42—H42 | 0.9300 |
C18—C19 | 1.382 (8) | C43—H43A | 0.9600 |
C18—H18 | 0.9300 | C43—H43B | 0.9600 |
C19—C20 | 1.369 (8) | C43—H43C | 0.9600 |
C19—H19 | 0.9300 | C44—H44A | 0.9600 |
C20—C21 | 1.363 (8) | C44—H44B | 0.9600 |
C20—C30 | 1.517 (8) | C44—H44C | 0.9600 |
S1—Ni1—S4 | 86.12 (6) | C28—C23—C22 | 122.1 (7) |
S1—Ni1—S3 | 176.16 (7) | C24—C23—C22 | 119.1 (6) |
S4—Ni1—S3 | 92.94 (6) | C23—C24—C25 | 120.5 (7) |
S1—Ni1—S2 | 92.65 (7) | C23—C24—H24 | 119.8 |
S4—Ni1—S2 | 176.75 (7) | C25—C24—H24 | 119.8 |
S3—Ni1—S2 | 88.47 (6) | C26—C25—C24 | 118.8 (8) |
S5—Ni2—S7 | 178.32 (8) | C26—C25—H25 | 120.6 |
S5—Ni2—S8 | 87.33 (7) | C24—C25—H25 | 120.6 |
S7—Ni2—S8 | 92.33 (7) | C27—C26—C25 | 121.7 (7) |
S5—Ni2—S6 | 92.09 (7) | C27—C26—H26 | 119.2 |
S7—Ni2—S6 | 88.22 (7) | C25—C26—H26 | 119.2 |
S8—Ni2—S6 | 178.88 (8) | C26—C27—C28 | 119.5 (8) |
C2—S1—Ni1 | 103.3 (2) | C26—C27—H27 | 120.2 |
C3—S2—Ni1 | 102.5 (2) | C28—C27—H27 | 120.2 |
C6—S3—Ni1 | 102.2 (2) | C23—C28—C27 | 120.7 (7) |
C7—S4—Ni1 | 102.6 (2) | C23—C28—H28 | 119.7 |
C10—S5—Ni2 | 104.0 (2) | C27—C28—H28 | 119.7 |
C11—S6—Ni2 | 103.5 (2) | C22—C29—H29A | 109.5 |
C14—S7—Ni2 | 103.6 (2) | C22—C29—H29B | 109.5 |
C15—S8—Ni2 | 103.6 (3) | H29A—C29—H29B | 109.5 |
C17—N9—C21 | 120.0 (5) | C22—C29—H29C | 109.5 |
C17—N9—C22 | 119.5 (5) | H29A—C29—H29C | 109.5 |
C21—N9—C22 | 120.5 (5) | H29B—C29—H29C | 109.5 |
C31—N10—C35 | 120.1 (6) | C20—C30—H30A | 109.5 |
C31—N10—C36 | 120.7 (6) | C20—C30—H30B | 109.5 |
C35—N10—C36 | 119.2 (6) | H30A—C30—H30B | 109.5 |
N1—C1—C2 | 178.8 (7) | C20—C30—H30C | 109.5 |
C3—C2—C1 | 121.3 (6) | H30A—C30—H30C | 109.5 |
C3—C2—S1 | 120.5 (5) | H30B—C30—H30C | 109.5 |
C1—C2—S1 | 118.2 (4) | N10—C31—C32 | 120.0 (6) |
C2—C3—C4 | 120.5 (5) | N10—C31—H31 | 120.0 |
C2—C3—S2 | 121.0 (5) | C32—C31—H31 | 120.0 |
C4—C3—S2 | 118.5 (4) | C31—C32—C33 | 119.6 (7) |
N2—C4—C3 | 178.5 (7) | C31—C32—H32 | 120.2 |
N3—C5—C6 | 178.2 (7) | C33—C32—H32 | 120.2 |
C7—C6—C5 | 121.1 (5) | C34—C33—C32 | 120.5 (7) |
C7—C6—S3 | 121.1 (5) | C34—C33—H33 | 119.8 |
C5—C6—S3 | 117.8 (4) | C32—C33—H33 | 119.8 |
C6—C7—C8 | 121.3 (6) | C35—C34—C33 | 118.1 (6) |
C6—C7—S4 | 121.2 (5) | C35—C34—C44 | 119.6 (7) |
C8—C7—S4 | 117.5 (4) | C33—C34—C44 | 122.3 (7) |
N4—C8—C7 | 178.9 (7) | N10—C35—C34 | 121.7 (6) |
N5—C9—C10 | 178.5 (9) | N10—C35—H35 | 119.1 |
C11—C10—C9 | 122.6 (6) | C34—C35—H35 | 119.1 |
C11—C10—S5 | 119.4 (5) | C43—C36—C37 | 116.4 (7) |
C9—C10—S5 | 117.9 (5) | C43—C36—N10 | 108.9 (6) |
C10—C11—C12 | 121.8 (6) | C37—C36—N10 | 108.9 (6) |
C10—C11—S6 | 121.0 (5) | C43—C36—H36 | 107.4 |
C12—C11—S6 | 117.2 (5) | C37—C36—H36 | 107.4 |
N6—C12—C11 | 178.8 (8) | N10—C36—H36 | 107.4 |
N7—C13—C14 | 179.1 (9) | C38—C37—C42 | 119.6 (8) |
C15—C14—C13 | 120.9 (7) | C38—C37—C36 | 118.0 (8) |
C15—C14—S7 | 120.8 (5) | C42—C37—C36 | 122.2 (9) |
C13—C14—S7 | 118.3 (6) | C37—C38—C39 | 122.5 (9) |
C14—C15—C16 | 123.2 (6) | C37—C38—H38 | 118.8 |
C14—C15—S8 | 119.6 (5) | C39—C38—H38 | 118.8 |
C16—C15—S8 | 117.1 (5) | C40—C39—C38 | 115.5 (10) |
N8—C16—C15 | 178.5 (8) | C40—C39—H39 | 122.3 |
N9—C17—C18 | 120.8 (6) | C38—C39—H39 | 122.3 |
N9—C17—H17 | 119.6 | C41—C40—C39 | 123.5 (10) |
C18—C17—H17 | 119.6 | C41—C40—H40 | 118.3 |
C17—C18—C19 | 119.7 (6) | C39—C40—H40 | 118.3 |
C17—C18—H18 | 120.2 | C40—C41—C42 | 121.1 (10) |
C19—C18—H18 | 120.2 | C40—C41—H41 | 119.5 |
C20—C19—C18 | 119.8 (6) | C42—C41—H41 | 119.5 |
C20—C19—H19 | 120.1 | C41—C42—C37 | 117.6 (10) |
C18—C19—H19 | 120.1 | C41—C42—H42 | 121.2 |
C21—C20—C19 | 118.3 (6) | C37—C42—H42 | 121.2 |
C21—C20—C30 | 120.4 (6) | C36—C43—H43A | 109.5 |
C19—C20—C30 | 121.3 (6) | C36—C43—H43B | 109.5 |
N9—C21—C20 | 121.5 (5) | H43A—C43—H43B | 109.5 |
N9—C21—H21 | 119.3 | C36—C43—H43C | 109.5 |
C20—C21—H21 | 119.3 | H43A—C43—H43C | 109.5 |
N9—C22—C29 | 108.5 (5) | H43B—C43—H43C | 109.5 |
N9—C22—C23 | 109.6 (5) | C34—C44—H44A | 109.5 |
C29—C22—C23 | 115.7 (6) | C34—C44—H44B | 109.5 |
N9—C22—H22 | 107.6 | H44A—C44—H44B | 109.5 |
C29—C22—H22 | 107.6 | C34—C44—H44C | 109.5 |
C23—C22—H22 | 107.6 | H44A—C44—H44C | 109.5 |
C28—C23—C24 | 118.8 (6) | H44B—C44—H44C | 109.5 |