metal-organic compounds
In the title compound, [Ni(C26H28N2O2S2)], the three independent NiII complex cations are conformational isomers. The Ni atom has a square-planar environment and is coordinated by two imine functions and two S atoms. The Ni—N and Ni—S bond lengths are in the ranges 1.893 (4)–1.909 (4) and 2.1527 (13)–2.1613 (12) Å, respectively.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804003551/dn6125sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804003551/dn6125Isup2.hkl |
CCDC reference: 236045
Computing details top
Data collection: COLLECT (Nonius, 1998); cell refinement: HKL SCALEPACK; data reduction: HKL DENZO and SCALEPACK (Otwinowski & Minor 1997); program(s) used to solve structure: SHELXTL (Sheldrick, 1995); program(s) used to refine structure: JANA2000 (Petricek & Dusek, 2000); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: JANA2000.
(1S,2S)-[1,1'-Bis(4-methoxyphenyl)-3,3'-(1,2-cyclohexanediyldinitrilo)diprop- 1-enethiolato-κ4S,N,N',S']nickel(II) top
Crystal data top
[Ni(C13H14NOS)2] | F(000) = 3288 |
Mr = 523.3 | Dx = 1.45 Mg m−3 |
Orthorhombic, P212121 | Mo Kα radiation, λ = 0.71069 Å |
Hall symbol: P 2ac 2ab | Cell parameters from 5378 reflections |
a = 7.8637 (4) Å | θ = 2.9–30.0° |
b = 29.1592 (9) Å | µ = 1.01 mm−1 |
c = 31.2637 (9) Å | T = 150 K |
V = 7168.7 (5) Å3 | Thick plate, purple |
Z = 12 | 0.33 × 0.21 × 0.05 mm |
Data collection top
Nonius KappaCCD diffractometer | 20073 independent reflections |
Horizonally mounted graphite crystal monochromator | 16068 reflections with I > 3σ(I) |
Detector resolution: 9 pixels mm-1 | Rint = 0.046 |
φ and ω frames scans | θmax = 30.0°, θmin = 2.9° |
Absorption correction: gaussian (JANA2000; Petricek & Dusek, 2000) | h = −11→10 |
Tmin = 0.794, Tmax = 0.951 | k = −40→41 |
44477 measured reflections | l = −43→25 |
Refinement top
Refinement on F2 | (Δ/σ)max = 0.027 |
R[F > 3σ(F)] = 0.068 | Δρmax = 1.01 e Å−3 |
wR(F) = 0.169 | Δρmin = −0.87 e Å−3 |
S = 2.24 | Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) |
20073 reflections | Extinction coefficient: 20.5 (14) |
893 parameters | Absolute structure: Flack (1983), 8572 Friedel pairs |
H-atom parameters constrained | Absolute structure parameter: 0.046 (15) |
Weighting scheme based on measured s.u.'s w = 1/[σ2(I) + 0.001296I2] |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Nia | 0.51158 (7) | 0.513453 (16) | 0.142005 (16) | 0.02286 (15) | |
Nib | 0.49726 (8) | 0.489811 (16) | 0.474872 (16) | 0.02390 (15) | |
Nic | 0.50944 (8) | 0.488803 (17) | 0.808353 (16) | 0.02392 (15) | |
S1a | 0.52722 (16) | 0.46391 (3) | 0.09086 (3) | 0.0288 (3) | |
S1b | 0.50288 (18) | 0.44914 (3) | 0.41739 (3) | 0.0306 (3) | |
S1c | 0.50990 (17) | 0.43947 (3) | 0.75695 (3) | 0.0267 (3) | |
C2a | 0.4793 (6) | 0.40921 (12) | 0.10811 (13) | 0.0242 (12) | |
C2b | 0.4633 (6) | 0.39217 (13) | 0.42639 (13) | 0.0255 (13) | |
C2c | 0.4735 (6) | 0.38435 (13) | 0.77470 (13) | 0.0244 (12) | |
C3a | 0.4307 (7) | 0.39896 (15) | 0.14891 (14) | 0.0334 (14) | |
C3b | 0.4298 (8) | 0.37418 (15) | 0.46585 (16) | 0.0437 (18) | |
C3c | 0.4368 (7) | 0.37303 (15) | 0.81652 (14) | 0.0362 (15) | |
C4a | 0.4151 (7) | 0.42845 (15) | 0.18426 (14) | 0.0327 (15) | |
C4b | 0.4171 (7) | 0.39776 (16) | 0.50516 (14) | 0.0358 (15) | |
C4c | 0.4267 (7) | 0.40270 (15) | 0.85176 (14) | 0.0340 (15) | |
N5a | 0.4487 (4) | 0.47194 (12) | 0.18595 (11) | 0.0239 (10) | |
N5b | 0.4448 (5) | 0.44136 (11) | 0.51345 (11) | 0.0232 (10) | |
N5c | 0.4565 (4) | 0.44740 (12) | 0.85373 (11) | 0.0249 (11) | |
C6a | 0.4169 (3) | 0.49594 (13) | 0.22752 (13) | 0.0265 (13) | |
C6b | 0.4080 (4) | 0.45798 (13) | 0.55702 (12) | 0.0259 (13) | |
C6c | 0.4235 (4) | 0.47142 (13) | 0.89473 (13) | 0.0278 (13) | |
C7a | 0.4424 (2) | 0.46735 (10) | 0.26755 (3) | 0.0333 (14) | |
C7b | 0.4404 (2) | 0.42408 (9) | 0.59306 (3) | 0.0278 (13) | |
C7c | 0.4536 (2) | 0.44401 (9) | 0.93556 (3) | 0.0315 (14) | |
C8a | 0.4219 (3) | 0.49695 (4) | 0.30762 (6) | 0.0371 (16) | |
C8b | 0.4069 (3) | 0.44744 (4) | 0.63660 (6) | 0.0356 (15) | |
C8c | 0.4237 (3) | 0.47407 (4) | 0.97444 (6) | 0.0382 (15) | |
C9a | 0.5328 (3) | 0.53966 (4) | 0.30682 (6) | 0.0352 (15) | |
C9b | 0.5121 (3) | 0.49129 (4) | 0.64145 (6) | 0.0321 (13) | |
C9c | 0.5336 (3) | 0.51789 (4) | 0.97350 (6) | 0.0365 (15) | |
C10a | 0.5000 (2) | 0.56836 (9) | 0.26675 (3) | 0.0310 (13) | |
C10b | 0.4856 (2) | 0.52457 (9) | 0.60496 (3) | 0.0320 (13) | |
C10c | 0.5022 (2) | 0.54468 (9) | 0.93255 (3) | 0.0312 (13) | |
C11a | 0.5302 (4) | 0.53794 (12) | 0.22695 (12) | 0.0247 (12) | |
C11b | 0.5198 (4) | 0.50112 (11) | 0.56257 (12) | 0.0244 (12) | |
C11c | 0.5342 (4) | 0.51404 (12) | 0.89341 (12) | 0.0262 (12) | |
N12a | 0.5107 (5) | 0.55999 (11) | 0.18487 (10) | 0.0233 (10) | |
N12b | 0.4933 (5) | 0.52867 (10) | 0.52382 (10) | 0.0226 (9) | |
N12c | 0.5115 (5) | 0.53527 (10) | 0.85135 (10) | 0.0214 (9) | |
C13a | 0.4833 (6) | 0.60367 (14) | 0.18122 (13) | 0.0288 (13) | |
C13b | 0.4653 (6) | 0.57240 (14) | 0.52569 (13) | 0.0299 (14) | |
C13c | 0.4787 (6) | 0.57895 (14) | 0.84708 (13) | 0.0293 (13) | |
C14a | 0.4677 (6) | 0.63017 (13) | 0.14353 (14) | 0.0303 (14) | |
C14b | 0.4528 (6) | 0.60454 (14) | 0.49307 (13) | 0.0285 (13) | |
C14c | 0.4663 (6) | 0.60464 (14) | 0.80935 (13) | 0.0308 (14) | |
C15a | 0.5049 (6) | 0.61556 (12) | 0.10243 (13) | 0.0256 (12) | |
C15b | 0.4941 (6) | 0.59691 (13) | 0.45066 (13) | 0.0259 (12) | |
C15c | 0.5045 (6) | 0.59083 (13) | 0.76873 (12) | 0.0252 (12) | |
S16a | 0.55888 (15) | 0.56023 (4) | 0.08987 (3) | 0.0267 (3) | |
S16b | 0.54650 (15) | 0.54427 (3) | 0.42968 (3) | 0.0255 (3) | |
S16c | 0.56023 (16) | 0.53520 (4) | 0.75620 (4) | 0.0296 (3) | |
C17a | 0.4809 (6) | 0.37357 (13) | 0.07380 (13) | 0.0243 (12) | |
C17b | 0.4581 (6) | 0.36271 (13) | 0.38715 (13) | 0.0267 (13) | |
C17c | 0.4696 (5) | 0.34969 (13) | 0.73979 (13) | 0.0246 (13) | |
C18a | 0.3686 (6) | 0.33736 (14) | 0.07404 (13) | 0.0290 (14) | |
C18b | 0.3525 (6) | 0.32455 (15) | 0.38521 (14) | 0.0299 (14) | |
C18c | 0.3527 (6) | 0.31309 (15) | 0.74036 (15) | 0.0297 (14) | |
C19a | 0.3683 (7) | 0.30454 (15) | 0.04170 (15) | 0.0337 (15) | |
C19b | 0.3465 (6) | 0.29602 (15) | 0.34913 (14) | 0.0299 (14) | |
C19c | 0.3410 (6) | 0.28216 (15) | 0.70645 (15) | 0.0335 (15) | |
C20a | 0.4829 (5) | 0.30752 (12) | 0.00821 (12) | 0.0253 (12) | |
C20b | 0.4472 (5) | 0.30716 (13) | 0.31326 (12) | 0.0266 (13) | |
C20c | 0.4482 (5) | 0.28754 (13) | 0.67144 (13) | 0.0291 (13) | |
C21a | 0.5965 (6) | 0.34439 (14) | 0.00671 (14) | 0.0270 (13) | |
C21b | 0.5473 (6) | 0.34670 (15) | 0.31469 (13) | 0.0306 (14) | |
C21c | 0.5619 (6) | 0.32365 (13) | 0.67001 (13) | 0.0254 (13) | |
C22a | 0.5961 (6) | 0.37678 (14) | 0.03897 (14) | 0.0261 (13) | |
C22b | 0.5526 (6) | 0.37349 (13) | 0.35118 (14) | 0.0296 (14) | |
C22c | 0.5725 (6) | 0.35432 (13) | 0.70403 (13) | 0.0240 (12) | |
C23a | 0.4908 (6) | 0.64688 (12) | 0.06478 (13) | 0.0261 (12) | |
C23b | 0.4896 (6) | 0.63446 (12) | 0.41850 (12) | 0.0246 (12) | |
C23c | 0.4972 (6) | 0.62255 (12) | 0.73116 (13) | 0.0273 (12) | |
C24a | 0.5847 (6) | 0.63811 (14) | 0.02711 (15) | 0.0308 (14) | |
C24b | 0.6045 (6) | 0.63441 (13) | 0.38407 (13) | 0.0256 (13) | |
C24c | 0.5992 (6) | 0.61535 (14) | 0.69528 (14) | 0.0279 (14) | |
C25a | 0.5680 (6) | 0.66567 (14) | −0.00810 (14) | 0.0309 (14) | |
C25b | 0.5998 (6) | 0.66738 (14) | 0.35268 (13) | 0.0264 (13) | |
C25c | 0.5943 (6) | 0.64519 (14) | 0.66082 (15) | 0.0298 (14) | |
C26a | 0.4602 (4) | 0.70318 (13) | −0.00700 (13) | 0.0279 (13) | |
C26b | 0.4823 (5) | 0.70280 (12) | 0.35594 (12) | 0.0313 (13) | |
C26c | 0.4827 (5) | 0.68278 (12) | 0.66170 (12) | 0.0267 (13) | |
C27a | 0.3664 (6) | 0.71275 (15) | 0.02898 (15) | 0.0326 (15) | |
C27b | 0.3669 (6) | 0.70421 (14) | 0.38944 (15) | 0.0304 (14) | |
C27c | 0.3772 (6) | 0.69030 (14) | 0.69669 (14) | 0.0296 (14) | |
C28a | 0.3828 (6) | 0.68494 (15) | 0.06534 (14) | 0.0287 (14) | |
C28b | 0.3712 (6) | 0.67001 (14) | 0.42069 (14) | 0.0276 (14) | |
C28c | 0.3858 (6) | 0.65984 (14) | 0.73157 (14) | 0.0294 (14) | |
O29a | 0.4956 (4) | 0.27708 (9) | −0.02519 (7) | 0.0339 (9) | |
O29b | 0.4549 (4) | 0.28182 (9) | 0.27667 (7) | 0.0322 (10) | |
O29c | 0.4492 (4) | 0.25986 (9) | 0.63642 (8) | 0.0394 (11) | |
C30a | 0.3903 (2) | 0.23667 (5) | −0.02235 (5) | 0.0375 (16) | |
C30b | 0.3600 (2) | 0.23897 (5) | 0.27674 (4) | 0.0414 (17) | |
C30c | 0.3416 (2) | 0.21984 (5) | 0.63642 (5) | 0.0427 (17) | |
O31a | 0.4565 (4) | 0.72818 (10) | −0.04383 (7) | 0.0392 (11) | |
O31b | 0.4883 (4) | 0.73454 (9) | 0.32303 (7) | 0.0375 (10) | |
O31c | 0.4865 (4) | 0.71100 (9) | 0.62597 (7) | 0.0334 (10) | |
C32a | 0.3612 (3) | 0.77068 (5) | −0.04364 (4) | 0.0491 (19) | |
C32b | 0.3704 (2) | 0.77175 (5) | 0.32408 (5) | 0.0435 (18) | |
C32c | 0.3858 (2) | 0.75174 (5) | 0.62780 (4) | 0.0389 (17) | |
H3a | 0.4033 | 0.3658 | 0.1534 | 0.04* | |
H3b | 0.4129 | 0.3402 | 0.466 | 0.0525* | |
H3c | 0.4152 | 0.3397 | 0.8219 | 0.0434* | |
H4a | 0.3738 | 0.4167 | 0.2125 | 0.0392* | |
H4b | 0.3827 | 0.3807 | 0.5315 | 0.0429* | |
H4c | 0.3925 | 0.3899 | 0.8802 | 0.0408* | |
H6a | 0.2931 | 0.5036 | 0.2291 | 0.0318* | |
H6b | 0.2823 | 0.4631 | 0.5584 | 0.0311* | |
H6c | 0.2986 | 0.4778 | 0.8958 | 0.0334* | |
H7a1 | 0.5587 | 0.4535 | 0.2672 | 0.04* | |
H7a2 | 0.357 | 0.4419 | 0.2681 | 0.04* | |
H7b1 | 0.5611 | 0.4134 | 0.5918 | 0.0334* | |
H7b2 | 0.363 | 0.3971 | 0.5898 | 0.0334* | |
H7c1 | 0.5732 | 0.4324 | 0.9359 | 0.0378* | |
H7c2 | 0.3741 | 0.4173 | 0.9364 | 0.0378* | |
H8a1 | 0.4497 | 0.4783 | 0.3335 | 0.0445* | |
H8a2 | 0.3 | 0.5061 | 0.3108 | 0.0445* | |
H8b1 | 0.4359 | 0.4257 | 0.6602 | 0.0427* | |
H8b2 | 0.2833 | 0.455 | 0.6392 | 0.0427* | |
H8c1 | 0.4493 | 0.4562 | 1.001 | 0.0458* | |
H8c2 | 0.3007 | 0.4827 | 0.9759 | 0.0458* | |
H9a1 | 0.6553 | 0.5305 | 0.3078 | 0.0423* | |
H9a2 | 0.5094 | 0.5586 | 0.3328 | 0.0423* | |
H9b1 | 0.6354 | 0.4832 | 0.6435 | 0.0385* | |
H9b2 | 0.4825 | 0.5066 | 0.6691 | 0.0385* | |
H9c1 | 0.6565 | 0.5093 | 0.9753 | 0.0437* | |
H9c2 | 0.505 | 0.5375 | 0.9987 | 0.0437* | |
H10a1 | 0.3796 | 0.5794 | 0.2669 | 0.0372* | |
H10a2 | 0.5802 | 0.595 | 0.2662 | 0.0372* | |
H10b1 | 0.3659 | 0.5361 | 0.6055 | 0.0384* | |
H10b2 | 0.5646 | 0.5512 | 0.6083 | 0.0384* | |
H10c1 | 0.382 | 0.5559 | 0.9321 | 0.0375* | |
H10c2 | 0.5801 | 0.5718 | 0.9315 | 0.0375* | |
H11a | 0.6539 | 0.53 | 0.2282 | 0.0296* | |
H11b | 0.645 | 0.4954 | 0.564 | 0.0293* | |
H11c | 0.6586 | 0.5071 | 0.8946 | 0.0315* | |
H13a | 0.4732 | 0.6182 | 0.2101 | 0.0346* | |
H13b | 0.4516 | 0.5826 | 0.556 | 0.0358* | |
H13c | 0.4615 | 0.5942 | 0.8754 | 0.0352* | |
H14a | 0.4262 | 0.6625 | 0.1462 | 0.0364* | |
H14b | 0.4104 | 0.6358 | 0.5008 | 0.0342* | |
H14c | 0.4248 | 0.637 | 0.8117 | 0.0369* | |
H18a | 0.2857 | 0.3349 | 0.0982 | 0.0349* | |
H18b | 0.279 | 0.3174 | 0.4104 | 0.0359* | |
H18c | 0.2759 | 0.309 | 0.7656 | 0.0356* | |
H19a | 0.2851 | 0.2786 | 0.0425 | 0.0404* | |
H19b | 0.2718 | 0.2683 | 0.349 | 0.0358* | |
H19c | 0.2568 | 0.2565 | 0.7072 | 0.0402* | |
H21a | 0.6784 | 0.3476 | −0.0176 | 0.0324* | |
H21b | 0.6162 | 0.356 | 0.2892 | 0.0367* | |
H21c | 0.6365 | 0.3276 | 0.6444 | 0.0305* | |
H22a | 0.6794 | 0.4026 | 0.0371 | 0.0313* | |
H22b | 0.6265 | 0.4014 | 0.3516 | 0.0355* | |
H22c | 0.6557 | 0.3802 | 0.7028 | 0.0288* | |
H24a | 0.6653 | 0.6116 | 0.0253 | 0.037* | |
H24b | 0.6932 | 0.61 | 0.3818 | 0.0307* | |
H24c | 0.6772 | 0.5883 | 0.6942 | 0.0335* | |
H25a | 0.6344 | 0.6584 | −0.0345 | 0.0371* | |
H25b | 0.6802 | 0.6656 | 0.328 | 0.0316* | |
H25c | 0.6702 | 0.6397 | 0.6357 | 0.0358* | |
H27a | 0.2873 | 0.7396 | 0.0287 | 0.0391* | |
H27b | 0.2816 | 0.7296 | 0.3911 | 0.0365* | |
H27c | 0.2972 | 0.717 | 0.6968 | 0.0355* | |
H28a | 0.3171 | 0.6923 | 0.0918 | 0.0344* | |
H28b | 0.2884 | 0.671 | 0.445 | 0.0331* | |
H28c | 0.3114 | 0.6648 | 0.7571 | 0.0353* | |
H30a1 | 0.268 | 0.246 | −0.021 | 0.045* | |
H30a2 | 0.4092 | 0.217 | −0.0481 | 0.045* | |
H30a3 | 0.4206 | 0.2191 | 0.004 | 0.045* | |
H30b1 | 0.2368 | 0.2455 | 0.2817 | 0.0496* | |
H30b2 | 0.3744 | 0.2233 | 0.2485 | 0.0496* | |
H30b3 | 0.4038 | 0.2187 | 0.3001 | 0.0496* | |
H30c1 | 0.2202 | 0.2295 | 0.6398 | 0.0512* | |
H30c2 | 0.3556 | 0.203 | 0.6088 | 0.0512* | |
H30c3 | 0.3742 | 0.1993 | 0.6607 | 0.0512* | |
H32a1 | 0.2393 | 0.7641 | −0.0368 | 0.0589* | |
H32a2 | 0.4094 | 0.7918 | −0.0216 | 0.0589* | |
H32a3 | 0.369 | 0.7854 | −0.0724 | 0.0589* | |
H32b1 | 0.2517 | 0.7594 | 0.3236 | 0.0522* | |
H32b2 | 0.388 | 0.79 | 0.3508 | 0.0522* | |
H32b3 | 0.3888 | 0.7919 | 0.2986 | 0.0522* | |
H32c1 | 0.2637 | 0.7433 | 0.632 | 0.0466* | |
H32c2 | 0.4247 | 0.7712 | 0.6522 | 0.0466* | |
H32c3 | 0.3986 | 0.7692 | 0.6005 | 0.0466* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Nia | 0.0222 (3) | 0.0258 (2) | 0.0206 (2) | −0.0009 (3) | 0.0017 (3) | −0.0020 (2) |
Nib | 0.0237 (3) | 0.0272 (2) | 0.0208 (3) | 0.0005 (3) | 0.0012 (3) | 0.0012 (2) |
Nic | 0.0239 (3) | 0.0276 (2) | 0.0203 (3) | 0.0002 (3) | 0.0016 (2) | 0.0005 (2) |
S1a | 0.0382 (7) | 0.0246 (5) | 0.0237 (5) | −0.0052 (5) | 0.0066 (5) | −0.0025 (4) |
S1b | 0.0409 (7) | 0.0274 (5) | 0.0234 (5) | −0.0030 (6) | 0.0045 (6) | 0.0003 (4) |
S1c | 0.0328 (6) | 0.0246 (4) | 0.0228 (5) | −0.0036 (5) | 0.0055 (5) | 0.0008 (4) |
C2a | 0.020 (2) | 0.0202 (17) | 0.033 (2) | 0.0015 (17) | 0.004 (2) | −0.0001 (15) |
C2b | 0.022 (2) | 0.0269 (19) | 0.028 (2) | 0.0041 (17) | 0.0022 (19) | 0.0011 (16) |
C2c | 0.021 (2) | 0.0258 (18) | 0.026 (2) | 0.0030 (18) | 0.0047 (19) | 0.0012 (16) |
C3a | 0.047 (3) | 0.027 (2) | 0.026 (2) | −0.005 (2) | 0.001 (2) | 0.0018 (18) |
C3b | 0.066 (4) | 0.026 (2) | 0.039 (3) | −0.009 (2) | 0.002 (3) | 0.000 (2) |
C3c | 0.052 (3) | 0.031 (2) | 0.025 (2) | −0.001 (2) | 0.001 (2) | 0.0069 (18) |
C4a | 0.041 (3) | 0.036 (2) | 0.022 (2) | −0.001 (2) | 0.013 (2) | 0.0047 (18) |
C4b | 0.047 (3) | 0.036 (2) | 0.025 (2) | −0.013 (2) | −0.002 (2) | 0.0027 (19) |
C4c | 0.041 (3) | 0.034 (2) | 0.027 (2) | 0.003 (2) | 0.006 (2) | 0.0096 (19) |
N5a | 0.0142 (18) | 0.0316 (17) | 0.0257 (18) | 0.0011 (14) | −0.0038 (15) | −0.0040 (14) |
N5b | 0.0221 (19) | 0.0294 (17) | 0.0181 (17) | 0.0009 (15) | 0.0034 (15) | −0.0012 (14) |
N5c | 0.0137 (18) | 0.0312 (18) | 0.0297 (19) | 0.0032 (14) | 0.0036 (15) | −0.0029 (15) |
C6a | 0.009 (2) | 0.041 (2) | 0.029 (2) | 0.0031 (17) | 0.0025 (18) | −0.0048 (18) |
C6b | 0.020 (2) | 0.035 (2) | 0.023 (2) | 0.0000 (19) | −0.0012 (18) | 0.0008 (18) |
C6c | 0.015 (2) | 0.045 (2) | 0.023 (2) | 0.0033 (19) | 0.0038 (18) | 0.0046 (19) |
C7a | 0.034 (3) | 0.043 (3) | 0.023 (2) | 0.001 (2) | 0.006 (2) | 0.0052 (19) |
C7b | 0.023 (2) | 0.036 (2) | 0.024 (2) | 0.0013 (19) | −0.002 (2) | 0.0007 (18) |
C7c | 0.028 (3) | 0.041 (2) | 0.025 (2) | 0.008 (2) | 0.005 (2) | 0.0091 (18) |
C8a | 0.034 (3) | 0.056 (3) | 0.021 (2) | 0.002 (2) | 0.002 (2) | 0.000 (2) |
C8b | 0.032 (3) | 0.049 (3) | 0.026 (2) | 0.001 (2) | 0.005 (2) | 0.003 (2) |
C8c | 0.035 (3) | 0.057 (3) | 0.024 (2) | 0.008 (2) | 0.003 (2) | 0.011 (2) |
C9a | 0.036 (3) | 0.055 (3) | 0.016 (2) | 0.002 (2) | −0.006 (2) | −0.0053 (19) |
C9b | 0.027 (2) | 0.052 (2) | 0.0165 (19) | 0.004 (2) | 0.000 (2) | −0.0018 (18) |
C9c | 0.036 (3) | 0.055 (3) | 0.018 (2) | 0.005 (2) | −0.004 (2) | −0.012 (2) |
C10a | 0.033 (3) | 0.042 (2) | 0.0180 (19) | −0.005 (3) | −0.001 (2) | −0.0036 (16) |
C10b | 0.029 (3) | 0.045 (2) | 0.022 (2) | 0.000 (2) | 0.003 (2) | −0.0001 (17) |
C10c | 0.026 (2) | 0.049 (2) | 0.0193 (19) | 0.004 (3) | 0.002 (2) | −0.0030 (17) |
C11a | 0.021 (2) | 0.036 (2) | 0.0168 (19) | 0.0016 (18) | 0.0041 (17) | −0.0051 (16) |
C11b | 0.024 (2) | 0.032 (2) | 0.0172 (19) | −0.0042 (18) | 0.0063 (19) | 0.0048 (14) |
C11c | 0.022 (2) | 0.036 (2) | 0.021 (2) | −0.0005 (19) | 0.0007 (17) | −0.0036 (17) |
N12a | 0.0181 (18) | 0.0338 (16) | 0.0178 (16) | 0.0007 (18) | 0.0029 (16) | −0.0072 (13) |
N12b | 0.0235 (18) | 0.0296 (15) | 0.0147 (15) | −0.0001 (18) | −0.0021 (16) | −0.0016 (12) |
N12c | 0.0179 (17) | 0.0290 (16) | 0.0171 (15) | 0.0033 (16) | 0.0004 (15) | −0.0006 (12) |
C13a | 0.030 (3) | 0.035 (2) | 0.021 (2) | −0.001 (2) | −0.004 (2) | −0.0046 (16) |
C13b | 0.032 (3) | 0.032 (2) | 0.026 (2) | −0.0021 (19) | −0.003 (2) | 0.0020 (17) |
C13c | 0.032 (3) | 0.040 (2) | 0.0161 (19) | −0.003 (2) | −0.001 (2) | −0.0076 (16) |
C14a | 0.030 (3) | 0.0209 (18) | 0.040 (3) | −0.0054 (17) | −0.008 (2) | −0.0042 (17) |
C14b | 0.032 (3) | 0.026 (2) | 0.028 (2) | 0.0007 (18) | 0.005 (2) | −0.0042 (17) |
C14c | 0.042 (3) | 0.0245 (19) | 0.026 (2) | −0.002 (2) | −0.005 (2) | −0.0058 (16) |
C15a | 0.026 (2) | 0.0244 (18) | 0.026 (2) | −0.006 (2) | 0.004 (2) | −0.0067 (15) |
C15b | 0.021 (2) | 0.0260 (18) | 0.031 (2) | −0.001 (2) | −0.006 (2) | 0.0026 (16) |
C15c | 0.026 (2) | 0.0269 (18) | 0.023 (2) | 0.001 (2) | 0.000 (2) | −0.0057 (15) |
S16a | 0.0308 (6) | 0.0247 (5) | 0.0246 (5) | 0.0039 (4) | 0.0068 (5) | −0.0003 (4) |
S16b | 0.0317 (6) | 0.0233 (5) | 0.0217 (5) | 0.0025 (4) | 0.0060 (5) | 0.0022 (4) |
S16c | 0.0399 (7) | 0.0242 (5) | 0.0248 (5) | 0.0043 (5) | 0.0086 (5) | 0.0009 (4) |
C17a | 0.024 (2) | 0.0267 (18) | 0.022 (2) | 0.0077 (19) | −0.0043 (19) | −0.0017 (15) |
C17b | 0.027 (3) | 0.0233 (19) | 0.030 (2) | 0.0020 (17) | −0.005 (2) | 0.0077 (17) |
C17c | 0.022 (2) | 0.0247 (19) | 0.028 (2) | 0.0010 (17) | −0.0035 (19) | 0.0055 (16) |
C18a | 0.038 (3) | 0.028 (2) | 0.021 (2) | −0.005 (2) | 0.005 (2) | 0.0025 (18) |
C18b | 0.036 (3) | 0.030 (2) | 0.023 (2) | −0.003 (2) | 0.001 (2) | 0.0010 (18) |
C18c | 0.032 (3) | 0.026 (2) | 0.031 (3) | −0.0031 (19) | 0.008 (2) | 0.0020 (19) |
C19a | 0.041 (3) | 0.030 (2) | 0.030 (2) | −0.005 (2) | −0.003 (2) | −0.0008 (19) |
C19b | 0.032 (3) | 0.030 (2) | 0.028 (2) | −0.0022 (19) | −0.003 (2) | 0.0036 (19) |
C19c | 0.035 (3) | 0.028 (2) | 0.038 (3) | −0.003 (2) | 0.001 (2) | 0.006 (2) |
C20a | 0.024 (2) | 0.0249 (18) | 0.027 (2) | 0.0040 (19) | −0.002 (2) | −0.0051 (15) |
C20b | 0.030 (2) | 0.032 (2) | 0.019 (2) | 0.0087 (18) | −0.0084 (19) | 0.0002 (16) |
C20c | 0.030 (3) | 0.025 (2) | 0.032 (2) | 0.0016 (18) | 0.008 (2) | −0.0030 (18) |
C21a | 0.029 (3) | 0.023 (2) | 0.028 (2) | 0.0034 (18) | 0.007 (2) | 0.0012 (17) |
C21b | 0.033 (3) | 0.032 (2) | 0.026 (2) | 0.0038 (19) | 0.003 (2) | 0.0091 (17) |
C21c | 0.027 (2) | 0.024 (2) | 0.025 (2) | −0.0009 (17) | 0.008 (2) | 0.0027 (16) |
C22a | 0.024 (2) | 0.024 (2) | 0.029 (2) | 0.0033 (18) | 0.000 (2) | −0.0005 (17) |
C22b | 0.033 (3) | 0.0219 (19) | 0.034 (2) | 0.0019 (18) | 0.002 (2) | 0.0049 (17) |
C22c | 0.027 (2) | 0.0214 (19) | 0.023 (2) | 0.0019 (17) | 0.0006 (19) | −0.0008 (16) |
C23a | 0.025 (2) | 0.0238 (18) | 0.030 (2) | 0.002 (2) | −0.003 (2) | −0.0047 (15) |
C23b | 0.029 (2) | 0.0210 (17) | 0.023 (2) | −0.008 (2) | −0.003 (2) | −0.0014 (14) |
C23c | 0.028 (2) | 0.0229 (18) | 0.031 (2) | −0.003 (2) | −0.001 (2) | −0.0020 (15) |
C24a | 0.031 (3) | 0.021 (2) | 0.040 (3) | 0.0019 (18) | −0.001 (2) | −0.0066 (19) |
C24b | 0.027 (2) | 0.023 (2) | 0.027 (2) | 0.0010 (18) | −0.0009 (19) | 0.0048 (17) |
C24c | 0.027 (3) | 0.025 (2) | 0.032 (2) | 0.0036 (18) | 0.004 (2) | −0.0055 (18) |
C25a | 0.035 (3) | 0.026 (2) | 0.031 (2) | 0.003 (2) | 0.007 (2) | −0.0040 (18) |
C25b | 0.033 (3) | 0.026 (2) | 0.019 (2) | −0.0004 (18) | 0.0003 (19) | 0.0034 (17) |
C25c | 0.028 (3) | 0.022 (2) | 0.040 (3) | 0.0004 (18) | 0.011 (2) | −0.0019 (18) |
C26a | 0.025 (3) | 0.028 (2) | 0.030 (2) | −0.0010 (18) | −0.002 (2) | −0.0048 (17) |
C26b | 0.039 (3) | 0.0280 (19) | 0.027 (2) | −0.004 (2) | 0.003 (2) | 0.0061 (16) |
C26c | 0.031 (3) | 0.0257 (18) | 0.023 (2) | −0.003 (2) | 0.000 (2) | −0.0038 (15) |
C27a | 0.036 (3) | 0.029 (2) | 0.033 (3) | 0.008 (2) | 0.001 (2) | −0.0031 (19) |
C27b | 0.031 (3) | 0.025 (2) | 0.035 (3) | −0.0007 (19) | 0.000 (2) | −0.0029 (19) |
C27c | 0.034 (3) | 0.025 (2) | 0.031 (2) | 0.0058 (19) | 0.004 (2) | 0.0012 (18) |
C28a | 0.028 (3) | 0.032 (2) | 0.026 (2) | 0.0031 (19) | 0.005 (2) | −0.0039 (18) |
C28b | 0.030 (3) | 0.026 (2) | 0.026 (2) | −0.0001 (18) | 0.003 (2) | 0.0010 (18) |
C28c | 0.039 (3) | 0.024 (2) | 0.026 (2) | 0.002 (2) | 0.002 (2) | −0.0046 (17) |
O29a | 0.0414 (19) | 0.0336 (14) | 0.0267 (15) | −0.0096 (18) | 0.0058 (17) | −0.0083 (12) |
O29b | 0.040 (2) | 0.0263 (15) | 0.0303 (16) | −0.0036 (14) | −0.0019 (15) | −0.0021 (12) |
O29c | 0.046 (2) | 0.0327 (16) | 0.0396 (19) | −0.0138 (15) | 0.0082 (18) | −0.0095 (14) |
C30a | 0.048 (3) | 0.029 (2) | 0.036 (3) | −0.006 (2) | 0.002 (2) | −0.009 (2) |
C30b | 0.052 (3) | 0.036 (3) | 0.036 (3) | −0.009 (2) | −0.003 (3) | −0.007 (2) |
C30c | 0.056 (4) | 0.033 (3) | 0.039 (3) | −0.016 (2) | 0.009 (3) | −0.012 (2) |
O31a | 0.054 (2) | 0.0360 (16) | 0.0275 (16) | 0.0132 (17) | 0.0025 (17) | 0.0049 (13) |
O31b | 0.041 (2) | 0.0371 (15) | 0.0340 (17) | 0.0108 (18) | 0.0069 (17) | 0.0144 (13) |
O31c | 0.046 (2) | 0.0280 (14) | 0.0266 (15) | 0.0030 (17) | 0.0048 (17) | 0.0042 (11) |
C32a | 0.061 (4) | 0.038 (3) | 0.049 (3) | 0.017 (3) | 0.000 (3) | −0.001 (2) |
C32b | 0.056 (4) | 0.036 (3) | 0.039 (3) | 0.010 (3) | 0.004 (3) | 0.015 (2) |
C32c | 0.049 (3) | 0.029 (2) | 0.039 (3) | 0.008 (2) | −0.001 (3) | −0.001 (2) |
Geometric parameters (Å, º) top
Nia—S1a | 2.1584 (11) | C26a—C27a | 1.374 (6) |
Nia—N5a | 1.897 (3) | C26a—O31a | 1.363 (5) |
Nia—N12a | 1.907 (3) | C26b—C27b | 1.387 (6) |
Nia—S16a | 2.1578 (12) | C26b—O31b | 1.385 (4) |
Nib—S1b | 2.1537 (11) | C26c—C27c | 1.390 (6) |
Nib—N5b | 1.903 (3) | C26c—O31c | 1.388 (4) |
Nib—N12b | 1.905 (3) | C27a—C28a | 1.402 (6) |
Nib—S16b | 2.1604 (11) | C27b—C28b | 1.396 (6) |
Nic—S1c | 2.1569 (11) | C27c—C28c | 1.408 (6) |
Nic—N5c | 1.909 (3) | O29a—C30a | 1.443 (3) |
Nic—N12c | 1.909 (3) | O29b—C30b | 1.455 (3) |
Nic—S16c | 2.1560 (12) | O29c—C30c | 1.441 (3) |
S1a—C2a | 1.726 (4) | O31a—C32a | 1.448 (3) |
S1b—C2b | 1.713 (4) | O31b—C32b | 1.428 (3) |
S1c—C2c | 1.724 (4) | O31c—C32c | 1.429 (3) |
S16a—C15a | 1.714 (4) | C3a—H3a | 1.000 |
S16b—C15b | 1.719 (4) | C3b—H3b | 1.000 |
S16c—C15c | 1.725 (4) | C3c—H3c | 1.000 |
C2a—C3a | 1.365 (6) | C4a—H4a | 1.000 |
C2a—C17a | 1.494 (5) | C4b—H4b | 1.000 |
C2b—C3b | 1.366 (6) | C4c—H4c | 1.000 |
C2b—C17b | 1.498 (6) | C6a—H6a | 1.000 |
C2c—C3c | 1.379 (6) | C6b—H6b | 1.000 |
C2c—C17c | 1.488 (6) | C6c—H6c | 1.000 |
C3a—C4a | 1.406 (6) | C7a—H7a1 | 1.0000 |
C3b—C4b | 1.412 (7) | C7a—H7a2 | 1.000 |
C3c—C4c | 1.403 (6) | C7b—H7b1 | 1.0000 |
C4a—N5a | 1.296 (6) | C7b—H7b2 | 1.000 |
C4b—N5b | 1.316 (6) | C7c—H7c1 | 1.0000 |
C4c—N5c | 1.326 (6) | C7c—H7c2 | 1.000 |
N5a—C6a | 1.497 (5) | C8a—H8a1 | 1.0000 |
N5b—C6b | 1.474 (5) | C8a—H8a2 | 1.000 |
N5c—C6c | 1.484 (5) | C8b—H8b1 | 1.0000 |
C6a—C7a | 1.517 (4) | C8b—H8b2 | 1.000 |
C6a—C11a | 1.515 (5) | C8c—H8c1 | 1.0000 |
C6b—C7b | 1.520 (4) | C8c—H8c2 | 1.000 |
C6b—C11b | 1.545 (5) | C9a—H9a1 | 1.000 |
C6c—C7c | 1.525 (4) | C9a—H9a2 | 1.0000 |
C6c—C11c | 1.518 (5) | C9b—H9b1 | 1.000 |
C7a—C8a | 1.530 (3) | C9b—H9b2 | 1.0000 |
C7b—C8b | 1.545 (2) | C9c—H9c1 | 1.000 |
C7c—C8c | 1.517 (2) | C9c—H9c2 | 1.0000 |
C8a—C9a | 1.521 (2) | C10a—H10a1 | 1.0000 |
C8b—C9b | 1.530 (2) | C10a—H10a2 | 1.000 |
C8c—C9c | 1.543 (2) | C10b—H10b1 | 1.0000 |
C9a—C10a | 1.528 (2) | C10b—H10b2 | 1.000 |
C9b—C10b | 1.512 (3) | C10c—H10c1 | 1.0000 |
C9c—C10c | 1.520 (2) | C10c—H10c2 | 1.000 |
C10a—C11a | 1.546 (4) | C11a—H11a | 1.000 |
C10b—C11b | 1.515 (4) | C11b—H11b | 1.000 |
C10c—C11c | 1.536 (4) | C11c—H11c | 1.000 |
C11a—N12a | 1.472 (5) | C13a—H13a | 1.000 |
C11b—N12b | 1.469 (5) | C13b—H13b | 1.000 |
C11c—N12c | 1.464 (5) | C13c—H13c | 1.000 |
N12a—C13a | 1.297 (5) | C14a—H14a | 1.000 |
N12b—C13b | 1.295 (5) | C14b—H14b | 1.000 |
N12c—C13c | 1.306 (5) | C14c—H14c | 1.000 |
C13a—C14a | 1.414 (6) | C18a—H18a | 1.000 |
C13b—C14b | 1.388 (6) | C18b—H18b | 1.000 |
C13c—C14c | 1.401 (6) | C18c—H18c | 1.000 |
C14a—C15a | 1.385 (6) | C19a—H19a | 1.000 |
C14b—C15b | 1.383 (6) | C19b—H19b | 1.000 |
C14c—C15c | 1.366 (6) | C19c—H19c | 1.000 |
C15a—C23a | 1.494 (6) | C21a—H21a | 1.000 |
C15b—C23b | 1.487 (5) | C21b—H21b | 1.000 |
C15c—C23c | 1.496 (5) | C21c—H21c | 1.000 |
C17a—C18a | 1.376 (6) | C22a—H22a | 1.000 |
C17a—C22a | 1.419 (6) | C22b—H22b | 1.000 |
C17b—C18b | 1.390 (6) | C22c—H22c | 1.000 |
C17b—C22b | 1.384 (6) | C24a—H24a | 1.000 |
C17c—C18c | 1.409 (6) | C24b—H24b | 1.000 |
C17c—C22c | 1.387 (6) | C24c—H24c | 1.000 |
C18a—C19a | 1.392 (6) | C25a—H25a | 1.000 |
C18b—C19b | 1.402 (6) | C25b—H25b | 1.000 |
C18c—C19c | 1.395 (6) | C25c—H25c | 1.000 |
C19a—C20a | 1.384 (6) | C27a—H27a | 1.000 |
C19b—C20b | 1.411 (6) | C27b—H27b | 1.000 |
C19c—C20c | 1.391 (6) | C27c—H27c | 1.000 |
C20a—C21a | 1.398 (6) | C28a—H28a | 1.000 |
C20a—O29a | 1.374 (4) | C28b—H28b | 1.000 |
C20b—C21b | 1.397 (6) | C28c—H28c | 1.000 |
C20b—O29b | 1.363 (5) | C30a—H30a1 | 1.0000 |
C20c—C21c | 1.382 (6) | C30a—H30a2 | 1.0000 |
C20c—O29c | 1.360 (5) | C30a—H30a3 | 1.0000 |
C21a—C22a | 1.382 (6) | C30b—H30b1 | 1.0000 |
C21b—C22b | 1.383 (6) | C30b—H30b2 | 1.0000 |
C21c—C22c | 1.392 (6) | C30b—H30b3 | 1.0000 |
C23a—C24a | 1.413 (6) | C30c—H30c1 | 1.0000 |
C23a—C28a | 1.398 (6) | C30c—H30c2 | 1.0000 |
C23b—C24b | 1.406 (6) | C30c—H30c3 | 1.0000 |
C23b—C28b | 1.395 (6) | C32a—H32a1 | 1.000 |
C23c—C24c | 1.395 (6) | C32a—H32a2 | 1.0000 |
C23c—C28c | 1.397 (6) | C32a—H32a3 | 1.0000 |
C24a—C25a | 1.369 (6) | C32b—H32b1 | 1.0000 |
C24b—C25b | 1.374 (6) | C32b—H32b2 | 1.0000 |
C24c—C25c | 1.385 (6) | C32b—H32b3 | 1.0000 |
C25a—C26a | 1.384 (6) | C32c—H32c1 | 1.0000 |
C25b—C26b | 1.389 (6) | C32c—H32c2 | 1.0000 |
C25c—C26c | 1.404 (6) | C32c—H32c3 | 1.0000 |
S1a—Nia—N5a | 97.14 (11) | C18a—C19a—C20a | 120.3 (4) |
S1a—Nia—N12a | 175.52 (11) | C18b—C19b—C20b | 118.9 (4) |
S1a—Nia—S16a | 81.58 (4) | C18c—C19c—C20c | 119.0 (4) |
N5a—Nia—N12a | 86.80 (14) | C19a—C20a—C21a | 119.3 (4) |
N5a—Nia—S16a | 174.61 (11) | C19a—C20a—O29a | 125.6 (3) |
N12a—Nia—S16a | 94.68 (10) | C21a—C20a—O29a | 115.1 (3) |
S1b—Nib—N5b | 97.16 (10) | C19b—C20b—C21b | 118.8 (4) |
S1b—Nib—N12b | 176.89 (10) | C19b—C20b—O29b | 124.5 (3) |
S1b—Nib—S16b | 81.68 (4) | C21b—C20b—O29b | 116.7 (3) |
N5b—Nib—N12b | 85.92 (14) | C19c—C20c—C21c | 120.3 (4) |
N5b—Nib—S16b | 177.53 (12) | C19c—C20c—O29c | 124.7 (4) |
N12b—Nib—S16b | 95.22 (10) | C21c—C20c—O29c | 115.0 (3) |
S1c—Nic—N5c | 97.60 (11) | C20a—C21a—C22a | 120.0 (4) |
S1c—Nic—N12c | 176.55 (10) | C20b—C21b—C22b | 120.6 (4) |
S1c—Nic—S16c | 81.65 (4) | C20c—C21c—C22c | 120.2 (4) |
N5c—Nic—N12c | 85.84 (14) | C17a—C22a—C21a | 121.1 (4) |
N5c—Nic—S16c | 177.96 (11) | C17b—C22b—C21b | 121.7 (4) |
N12c—Nic—S16c | 94.91 (10) | C17c—C22c—C21c | 121.2 (4) |
C3a—C2a—C17a | 121.4 (3) | C15a—C23a—C24a | 120.5 (4) |
C3b—C2b—C17b | 120.9 (4) | C15a—C23a—C28a | 121.4 (4) |
C3c—C2c—C17c | 121.9 (4) | C24a—C23a—C28a | 118.1 (4) |
C2a—C3a—C4a | 128.7 (4) | C15b—C23b—C24b | 120.1 (4) |
C2b—C3b—C4b | 127.8 (4) | C15b—C23b—C28b | 122.0 (4) |
C2c—C3c—C4c | 127.5 (4) | C24b—C23b—C28b | 117.9 (4) |
C3a—C4a—N5a | 127.8 (4) | C15c—C23c—C24c | 121.1 (4) |
C3b—C4b—N5b | 129.1 (4) | C15c—C23c—C28c | 119.9 (4) |
C3c—C4c—N5c | 129.2 (4) | C24c—C23c—C28c | 119.0 (4) |
C4a—N5a—C6a | 117.3 (3) | C23a—C24a—C25a | 120.9 (4) |
C4b—N5b—C6b | 117.8 (3) | C23b—C24b—C25b | 121.9 (4) |
C4c—N5c—C6c | 118.2 (3) | C23c—C24c—C25c | 121.0 (4) |
N5a—C6a—C7a | 115.9 (3) | C24a—C25a—C26a | 120.2 (4) |
N5a—C6a—C11a | 105.6 (3) | C24b—C25b—C26b | 119.1 (4) |
C7a—C6a—C11a | 112.1 (3) | C24c—C25c—C26c | 119.5 (4) |
N5b—C6b—C7b | 116.0 (3) | C25a—C26a—C27a | 120.6 (4) |
N5b—C6b—C11b | 105.0 (3) | C25a—C26a—O31a | 114.5 (4) |
C7b—C6b—C11b | 110.5 (3) | C27a—C26a—O31a | 124.8 (3) |
N5c—C6c—C7c | 116.7 (3) | C25b—C26b—C27b | 120.8 (4) |
N5c—C6c—C11c | 105.2 (3) | C25b—C26b—O31b | 114.8 (3) |
C7c—C6c—C11c | 111.3 (3) | C27b—C26b—O31b | 124.3 (4) |
C6a—C7a—C8a | 110.6 (2) | C25c—C26c—C27c | 120.8 (4) |
C6b—C7b—C8b | 109.7 (2) | C25c—C26c—O31c | 115.7 (3) |
C6c—C7c—C8c | 110.1 (2) | C27c—C26c—O31c | 123.5 (3) |
C7a—C8a—C9a | 112.84 (16) | C26a—C27a—C28a | 119.8 (4) |
C7b—C8b—C9b | 111.32 (16) | C26b—C27b—C28b | 119.4 (4) |
C7c—C8c—C9c | 112.09 (16) | C26c—C27c—C28c | 118.8 (4) |
C8a—C9a—C10a | 111.42 (16) | C23a—C28a—C27a | 120.3 (4) |
C8b—C9b—C10b | 112.78 (16) | C23b—C28b—C27b | 120.8 (4) |
C8c—C9c—C10c | 110.55 (16) | C23c—C28c—C27c | 121.0 (4) |
C9a—C10a—C11a | 108.6 (2) | C20a—O29a—C30a | 116.0 (2) |
C9b—C10b—C11b | 110.2 (2) | C20b—O29b—C30b | 116.2 (2) |
C9c—C10c—C11c | 110.2 (2) | C20c—O29c—C30c | 118.5 (3) |
C6a—C11a—C10a | 111.3 (3) | C26a—O31a—C32a | 117.7 (2) |
C6a—C11a—N12a | 107.6 (3) | C26b—O31b—C32b | 117.9 (3) |
C10a—C11a—N12a | 116.9 (3) | C26c—O31c—C32c | 116.7 (2) |
C6b—C11b—C10b | 111.4 (3) | H7a1—C7a—H7a2 | 108.3 |
C6b—C11b—N12b | 105.8 (3) | H7b1—C7b—H7b2 | 109.2 |
C10b—C11b—N12b | 116.7 (3) | H7c1—C7c—H7c2 | 108.8 |
C6c—C11c—C10c | 111.1 (3) | H8a1—C8a—H8a2 | 105.88 |
C6c—C11c—N12c | 107.5 (3) | H8b1—C8b—H8b2 | 107.55 |
C10c—C11c—N12c | 116.7 (3) | H8c1—C8c—H8c2 | 106.71 |
C11a—N12a—C13a | 121.7 (3) | H9a1—C9a—H9a2 | 107.45 |
C11b—N12b—C13b | 121.7 (3) | H9b1—C9b—H9b2 | 105.95 |
C11c—N12c—C13c | 121.9 (3) | H9c1—C9c—H9c2 | 108.37 |
N12a—C13a—C14a | 128.6 (4) | H10a1—C10a—H10a2 | 110.3 |
N12b—C13b—C14b | 130.0 (4) | H10b1—C10b—H10b2 | 108.7 |
N12c—C13c—C14c | 128.4 (4) | H10c1—C10c—H10c2 | 108.7 |
C13a—C14a—C15a | 125.9 (4) | H30a1—C30a—H30a2 | 109.47 |
C13b—C14b—C15b | 125.4 (4) | H30a1—C30a—H30a3 | 109.47 |
C13c—C14c—C15c | 127.6 (4) | H30a2—C30a—H30a3 | 109.47 |
C14a—C15a—C23a | 121.8 (3) | H30b1—C30b—H30b2 | 109.47 |
C14b—C15b—C23b | 121.6 (3) | H30b1—C30b—H30b3 | 109.47 |
C14c—C15c—C23c | 122.6 (4) | H30b2—C30b—H30b3 | 109.47 |
C2a—C17a—C18a | 121.6 (4) | H30c1—C30c—H30c2 | 109.47 |
C2a—C17a—C22a | 120.7 (4) | H30c1—C30c—H30c3 | 109.47 |
C18a—C17a—C22a | 117.7 (4) | H30c2—C30c—H30c3 | 109.47 |
C2b—C17b—C18b | 120.7 (4) | H32a1—C32a—H32a2 | 109.47 |
C2b—C17b—C22b | 121.4 (4) | H32a1—C32a—H32a3 | 109.47 |
C18b—C17b—C22b | 117.8 (4) | H32a2—C32a—H32a3 | 109.47 |
C2c—C17c—C18c | 121.2 (4) | H32b1—C32b—H32b2 | 109.47 |
C2c—C17c—C22c | 120.9 (4) | H32b1—C32b—H32b3 | 109.47 |
C18c—C17c—C22c | 117.7 (4) | H32b2—C32b—H32b3 | 109.47 |
C17a—C18a—C19a | 121.6 (4) | H32c1—C32c—H32c2 | 109.47 |
C17b—C18b—C19b | 122.0 (4) | H32c1—C32c—H32c3 | 109.47 |
C17c—C18c—C19c | 121.6 (4) | H32c2—C32c—H32c3 | 109.47 |