Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807016492/hk2215sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807016492/hk2215Isup2.hkl |
CCDC reference: 647237
Key indicators
- Single-crystal X-ray study
- T = 291 K
- Mean (C-C) = 0.005 Å
- Disorder in solvent or counterion
- R factor = 0.052
- wR factor = 0.140
- Data-to-parameter ratio = 15.5
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Ni1 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 3.00 Perc. PLAT322_ALERT_2_C Check Hybridisation of S1 in Main Residue . ? PLAT322_ALERT_2_C Check Hybridisation of S2 in Main Residue . ? PLAT322_ALERT_2_C Check Hybridisation of S3 in Main Residue . ? PLAT322_ALERT_2_C Check Hybridisation of S4 in Main Residue . ?
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000); software used to prepare material for publication: SHELXTL.
(C8H20N)2[Ni(C23H15N5O2S2)2]·0.5H2O | F(000) = 2620 |
Mr = 1243.28 | Dx = 1.357 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 10496 reflections |
a = 14.4474 (15) Å | θ = 0.0–26.0° |
b = 19.514 (2) Å | µ = 0.52 mm−1 |
c = 21.771 (2) Å | T = 291 K |
β = 97.642 (2)° | Prism, light yellow |
V = 6083.2 (11) Å3 | 0.3 × 0.25 × 0.2 mm |
Z = 4 |
Bruker SMART APEX CCD area-detector diffractometer | 11951 independent reflections |
Radiation source: fine-focus sealed tube | 10496 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.026 |
φ and ω scans | θmax = 26.0°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Bruker, 2000) | h = −17→17 |
Tmin = 0.86, Tmax = 0.90 | k = −24→22 |
32320 measured reflections | l = −26→19 |
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)] = 0.052 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.140 | H-atom parameters constrained |
S = 0.94 | w = 1/[σ2(Fo2) + (0.072P)2 + 7.8259P] where P = (Fo2 + 2Fc2)/3 |
11915 reflections | (Δ/σ)max = 0.001 |
769 parameters | Δρmax = 0.17 e Å−3 |
0 restraints | Δρmin = −0.34 e Å−3 |
Experimental. IR (cm-1): 3444, 2920, 1632, 1563, 1478, 1370, 1203, 765. |
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 | Occ. (<1) | |
Ni1 | 0.30645 (2) | 0.234619 (17) | 0.117421 (15) | 0.03143 (10) | |
S1 | 0.06604 (6) | 0.06080 (4) | 0.05879 (4) | 0.0523 (2) | |
S2 | 0.55712 (6) | 0.40612 (4) | 0.15116 (4) | 0.0539 (2) | |
S3 | 0.41493 (6) | 0.11230 (5) | 0.31345 (4) | 0.0500 (2) | |
S4 | 0.19392 (7) | 0.37631 (4) | −0.06159 (4) | 0.0527 (2) | |
O1 | 0.57749 (16) | 0.29760 (12) | 0.08946 (11) | 0.0546 (6) | |
O2 | 0.23666 (17) | 0.04285 (12) | 0.03850 (12) | 0.0562 (6) | |
O3 | 0.28437 (17) | 0.20061 (12) | 0.30731 (10) | 0.0543 (6) | |
O4 | 0.13582 (17) | 0.39632 (12) | 0.04483 (11) | 0.0559 (6) | |
O5 | 0.3541 (3) | 0.9401 (3) | 0.1063 (2) | 0.0583 (12) | 0.50 |
H5B | 0.3131 | 0.9566 | 0.0787 | 0.087* | 0.50 |
H5C | 0.3413 | 0.9512 | 0.1420 | 0.087* | 0.50 |
C1 | 0.3611 (2) | 0.12000 (16) | 0.04743 (15) | 0.0457 (7) | |
C2 | 0.4172 (2) | 0.08141 (17) | 0.01372 (15) | 0.0487 (7) | |
H2 | 0.3963 | 0.0399 | −0.0039 | 0.058* | |
C3 | 0.5038 (2) | 0.10566 (17) | 0.00689 (15) | 0.0476 (7) | |
H3 | 0.5423 | 0.0808 | −0.0159 | 0.057* | |
C4 | 0.5339 (2) | 0.16657 (18) | 0.03362 (15) | 0.0497 (8) | |
H4 | 0.5931 | 0.1832 | 0.0294 | 0.060* | |
C5 | 0.4760 (2) | 0.20278 (17) | 0.06661 (15) | 0.0465 (7) | |
C6 | 0.2648 (2) | 0.09962 (17) | 0.05743 (16) | 0.0493 (8) | |
C7 | 0.1241 (2) | 0.13744 (16) | 0.08683 (14) | 0.0456 (7) | |
C8 | −0.0218 (2) | 0.16223 (18) | 0.09953 (16) | 0.0513 (8) | |
C9 | −0.0964 (2) | 0.20209 (18) | 0.11289 (15) | 0.0494 (7) | |
C10 | −0.1852 (2) | 0.17480 (18) | 0.10210 (16) | 0.0527 (8) | |
H10 | −0.2360 | 0.2000 | 0.1119 | 0.063* | |
C11 | −0.1989 (2) | 0.10966 (19) | 0.07660 (16) | 0.0545 (8) | |
H11 | −0.2593 | 0.0924 | 0.0696 | 0.065* | |
C12 | −0.1283 (2) | 0.07031 (19) | 0.06145 (16) | 0.0540 (8) | |
H12 | −0.1394 | 0.0275 | 0.0431 | 0.065* | |
C13 | −0.0376 (2) | 0.09696 (18) | 0.07461 (16) | 0.0513 (8) | |
C14 | −0.0814 (3) | 0.27391 (17) | 0.13895 (17) | 0.0543 (8) | |
H14A | −0.1400 | 0.2926 | 0.1471 | 0.081* | |
H14B | −0.0557 | 0.3024 | 0.1094 | 0.081* | |
H14C | −0.0388 | 0.2722 | 0.1768 | 0.081* | |
C15 | 0.4999 (2) | 0.27215 (18) | 0.09608 (15) | 0.0504 (8) | |
C16 | 0.4474 (2) | 0.36138 (17) | 0.15069 (16) | 0.0506 (8) | |
C17 | 0.4246 (3) | 0.45565 (18) | 0.20482 (17) | 0.0576 (9) | |
C18 | 0.3749 (3) | 0.50164 (19) | 0.23918 (17) | 0.0619 (10) | |
C19 | 0.4220 (3) | 0.5605 (2) | 0.26041 (18) | 0.0661 (10) | |
H19 | 0.3918 | 0.5923 | 0.2825 | 0.079* | |
C20 | 0.5113 (3) | 0.5733 (2) | 0.24993 (19) | 0.0649 (10) | |
H20 | 0.5402 | 0.6132 | 0.2659 | 0.078* | |
C21 | 0.5592 (3) | 0.5308 (2) | 0.21769 (18) | 0.0647 (10) | |
H21 | 0.6196 | 0.5411 | 0.2103 | 0.078* | |
C23 | 0.2782 (3) | 0.4878 (2) | 0.25105 (19) | 0.0659 (10) | |
H23A | 0.2714 | 0.4398 | 0.2591 | 0.099* | |
H23B | 0.2354 | 0.5007 | 0.2154 | 0.099* | |
H23C | 0.2652 | 0.5138 | 0.2863 | 0.099* | |
C24 | 0.1721 (2) | 0.33713 (17) | 0.13843 (15) | 0.0510 (8) | |
C25 | 0.1119 (2) | 0.37453 (18) | 0.17089 (17) | 0.0542 (8) | |
H25 | 0.0753 | 0.4096 | 0.1517 | 0.065* | |
C26 | 0.1080 (2) | 0.35830 (18) | 0.23159 (15) | 0.0524 (8) | |
H26 | 0.0685 | 0.3827 | 0.2540 | 0.063* | |
C27 | 0.1616 (3) | 0.30662 (18) | 0.25977 (16) | 0.0546 (8) | |
H27 | 0.1596 | 0.2957 | 0.3012 | 0.065* | |
C28 | 0.5148 (3) | 0.4704 (2) | 0.19550 (18) | 0.0636 (10) | |
C29 | 0.2186 (2) | 0.27123 (17) | 0.22505 (15) | 0.0492 (7) | |
C30 | 0.1824 (2) | 0.34783 (18) | 0.07167 (15) | 0.0517 (8) | |
C31 | 0.2529 (2) | 0.31075 (18) | −0.01193 (15) | 0.0502 (8) | |
C32 | 0.3014 (2) | 0.28767 (18) | −0.10432 (16) | 0.0523 (8) | |
C33 | 0.3489 (3) | 0.25170 (18) | −0.14385 (16) | 0.0539 (8) | |
C34 | 0.3370 (3) | 0.27421 (18) | −0.20501 (17) | 0.0562 (8) | |
H34 | 0.3678 | 0.2510 | −0.2336 | 0.067* | |
C35 | 0.2822 (3) | 0.32872 (19) | −0.22476 (17) | 0.0569 (9) | |
H35 | 0.2756 | 0.3415 | −0.2663 | 0.068* | |
C36 | 0.2359 (2) | 0.36537 (19) | −0.18345 (16) | 0.0544 (8) | |
H36 | 0.1995 | 0.4034 | −0.1959 | 0.065* | |
C37 | 0.2468 (2) | 0.34237 (18) | −0.12257 (16) | 0.0532 (8) | |
C38 | 0.4076 (3) | 0.19058 (19) | −0.12413 (17) | 0.0563 (8) | |
H38A | 0.4576 | 0.2039 | −0.0929 | 0.084* | |
H38B | 0.4329 | 0.1721 | −0.1592 | 0.084* | |
H38C | 0.3699 | 0.1565 | −0.1076 | 0.084* | |
C39 | 0.2849 (2) | 0.21493 (17) | 0.25207 (15) | 0.0486 (7) | |
C40 | 0.3968 (2) | 0.13672 (17) | 0.23334 (15) | 0.0475 (7) | |
C41 | 0.5075 (3) | 0.05607 (18) | 0.23397 (15) | 0.0514 (8) | |
C42 | 0.5712 (3) | 0.01428 (18) | 0.21029 (17) | 0.0556 (8) | |
C43 | 0.6243 (3) | −0.02978 (18) | 0.25058 (16) | 0.0545 (8) | |
H43 | 0.6676 | −0.0583 | 0.2354 | 0.065* | |
C44 | 0.6146 (3) | −0.03230 (19) | 0.31221 (17) | 0.0557 (8) | |
H44 | 0.6504 | −0.0631 | 0.3379 | 0.067* | |
C45 | 0.5522 (3) | 0.01015 (18) | 0.33710 (17) | 0.0554 (8) | |
H45 | 0.5472 | 0.0100 | 0.3793 | 0.066* | |
C46 | 0.4977 (2) | 0.05295 (19) | 0.29618 (16) | 0.0535 (8) | |
C47 | 0.5855 (3) | 0.0189 (2) | 0.14303 (17) | 0.0599 (9) | |
H47A | 0.5271 | 0.0114 | 0.1173 | 0.090* | |
H47B | 0.6297 | −0.0153 | 0.1342 | 0.090* | |
H47C | 0.6090 | 0.0635 | 0.1348 | 0.090* | |
C54 | −0.0302 (2) | 0.11511 (19) | 0.88185 (17) | 0.0558 (8) | |
H54A | −0.0078 | 0.0971 | 0.9227 | 0.067* | |
H54B | −0.0225 | 0.0790 | 0.8523 | 0.067* | |
C55 | −0.1338 (2) | 0.12798 (19) | 0.87956 (17) | 0.0554 (8) | |
H55A | −0.1479 | 0.1739 | 0.8656 | 0.083* | |
H55B | −0.1515 | 0.1220 | 0.9202 | 0.083* | |
H55C | −0.1677 | 0.0962 | 0.8514 | 0.083* | |
C56 | 0.2792 (3) | 0.66353 (18) | 0.00604 (16) | 0.0561 (8) | |
H56A | 0.2261 | 0.6550 | −0.0253 | 0.067* | |
H56B | 0.3318 | 0.6752 | −0.0154 | 0.067* | |
C57 | 0.2568 (3) | 0.72540 (18) | 0.04449 (17) | 0.0579 (9) | |
H57A | 0.2171 | 0.7114 | 0.0743 | 0.087* | |
H57B | 0.2254 | 0.7596 | 0.0177 | 0.087* | |
H57C | 0.3137 | 0.7441 | 0.0657 | 0.087* | |
C58 | 0.3766 (2) | 0.61284 (19) | 0.09327 (16) | 0.0555 (8) | |
H58A | 0.3884 | 0.5710 | 0.1171 | 0.067* | |
H58B | 0.3536 | 0.6466 | 0.1202 | 0.067* | |
C59 | 0.4683 (2) | 0.63818 (18) | 0.07560 (16) | 0.0547 (8) | |
H59A | 0.4947 | 0.6037 | 0.0516 | 0.082* | |
H59B | 0.5107 | 0.6476 | 0.1124 | 0.082* | |
H59C | 0.4579 | 0.6793 | 0.0515 | 0.082* | |
C60 | 0.3355 (2) | 0.54824 (18) | −0.00189 (16) | 0.0528 (8) | |
H60A | 0.3815 | 0.5713 | −0.0231 | 0.063* | |
H60B | 0.2831 | 0.5373 | −0.0330 | 0.063* | |
C61 | 0.3782 (3) | 0.48078 (18) | 0.02220 (17) | 0.0563 (8) | |
H61A | 0.4417 | 0.4883 | 0.0404 | 0.084* | |
H61B | 0.3770 | 0.4489 | −0.0115 | 0.084* | |
H61C | 0.3430 | 0.4625 | 0.0529 | 0.084* | |
C62 | 0.2163 (3) | 0.5788 (2) | 0.06805 (17) | 0.0570 (9) | |
H62A | 0.1988 | 0.6163 | 0.0933 | 0.068* | |
H62B | 0.2315 | 0.5398 | 0.0952 | 0.068* | |
C63 | 0.1324 (2) | 0.56009 (19) | 0.02113 (16) | 0.0537 (8) | |
H63A | 0.0973 | 0.6007 | 0.0089 | 0.080* | |
H63B | 0.0935 | 0.5282 | 0.0395 | 0.080* | |
H63C | 0.1535 | 0.5395 | −0.0146 | 0.080* | |
N1 | 0.39096 (19) | 0.18040 (14) | 0.07206 (12) | 0.0466 (6) | |
N2 | 0.4321 (2) | 0.29848 (14) | 0.12475 (13) | 0.0497 (6) | |
N3 | 0.3880 (2) | 0.39346 (15) | 0.18017 (13) | 0.0544 (7) | |
N4 | 0.21840 (18) | 0.14828 (14) | 0.08454 (12) | 0.0461 (6) | |
N5 | 0.07132 (19) | 0.18343 (14) | 0.10718 (12) | 0.0474 (6) | |
N6 | 0.22352 (19) | 0.28611 (14) | 0.16507 (12) | 0.0476 (6) | |
N7 | 0.33479 (19) | 0.18711 (14) | 0.21118 (12) | 0.0498 (6) | |
N8 | 0.4495 (2) | 0.10293 (14) | 0.19847 (13) | 0.0501 (6) | |
N9 | 0.23888 (19) | 0.30394 (14) | 0.04901 (13) | 0.0500 (6) | |
N10 | 0.3027 (2) | 0.26995 (14) | −0.03981 (13) | 0.0516 (7) | |
N11 | 0.0334 (2) | 0.17247 (15) | 0.86957 (13) | 0.0525 (7) | |
N12 | 0.3017 (2) | 0.59893 (15) | 0.04107 (13) | 0.0523 (7) | |
C49 | 0.0147 (3) | 0.23940 (19) | 0.96365 (16) | 0.0560 (8) | |
H49A | 0.0523 | 0.2011 | 0.9794 | 0.084* | |
H49B | −0.0465 | 0.2351 | 0.9757 | 0.084* | |
H49C | 0.0431 | 0.2811 | 0.9802 | 0.084* | |
C53 | 0.0745 (3) | 0.23302 (19) | 0.77030 (18) | 0.0586 (9) | |
H53A | 0.1051 | 0.2637 | 0.8010 | 0.088* | |
H53B | 0.0339 | 0.2586 | 0.7401 | 0.088* | |
H53C | 0.1205 | 0.2095 | 0.7502 | 0.088* | |
C51 | 0.1711 (3) | 0.09532 (19) | 0.85820 (17) | 0.0564 (8) | |
H51A | 0.2196 | 0.0725 | 0.8850 | 0.085* | |
H51B | 0.1967 | 0.1148 | 0.8236 | 0.085* | |
H51C | 0.1232 | 0.0630 | 0.8434 | 0.085* | |
C48 | 0.0074 (3) | 0.24072 (19) | 0.89335 (17) | 0.0577 (9) | |
H48A | −0.0560 | 0.2521 | 0.8758 | 0.069* | |
H48B | 0.0487 | 0.2757 | 0.8807 | 0.069* | |
C50 | 0.1296 (3) | 0.1517 (2) | 0.89377 (17) | 0.0590 (9) | |
H50A | 0.1304 | 0.1367 | 0.9363 | 0.071* | |
H50B | 0.1697 | 0.1916 | 0.8943 | 0.071* | |
C52 | 0.0179 (2) | 0.18138 (19) | 0.80118 (17) | 0.0564 (8) | |
H52A | −0.0474 | 0.1930 | 0.7898 | 0.068* | |
H52B | 0.0275 | 0.1371 | 0.7829 | 0.068* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ni1 | 0.03385 (18) | 0.03197 (18) | 0.02935 (17) | 0.00108 (14) | 0.00739 (13) | −0.00926 (13) |
S1 | 0.0528 (5) | 0.0375 (4) | 0.0661 (5) | −0.0107 (3) | 0.0062 (4) | −0.0102 (4) |
S2 | 0.0548 (5) | 0.0403 (4) | 0.0662 (5) | −0.0130 (4) | 0.0067 (4) | −0.0092 (4) |
S3 | 0.0614 (5) | 0.0585 (5) | 0.0317 (4) | −0.0078 (4) | 0.0123 (3) | 0.0012 (3) |
S4 | 0.0687 (5) | 0.0393 (4) | 0.0484 (5) | 0.0095 (4) | 0.0015 (4) | 0.0024 (3) |
O1 | 0.0531 (13) | 0.0585 (14) | 0.0551 (14) | −0.0123 (11) | 0.0184 (11) | −0.0081 (11) |
O2 | 0.0588 (14) | 0.0459 (13) | 0.0635 (15) | −0.0038 (11) | 0.0073 (12) | −0.0174 (11) |
O3 | 0.0664 (15) | 0.0558 (14) | 0.0435 (13) | 0.0037 (12) | 0.0171 (11) | −0.0041 (10) |
O4 | 0.0628 (15) | 0.0524 (14) | 0.0510 (13) | 0.0095 (11) | 0.0022 (11) | 0.0000 (11) |
O5 | 0.059 (3) | 0.069 (3) | 0.050 (3) | 0.004 (2) | 0.018 (2) | 0.005 (2) |
C1 | 0.0477 (17) | 0.0449 (17) | 0.0456 (17) | 0.0003 (14) | 0.0106 (14) | −0.0112 (13) |
C2 | 0.0533 (18) | 0.0484 (18) | 0.0459 (17) | −0.0030 (15) | 0.0118 (14) | −0.0065 (14) |
C3 | 0.0490 (17) | 0.0485 (18) | 0.0470 (17) | 0.0007 (14) | 0.0123 (14) | −0.0044 (14) |
C4 | 0.0456 (17) | 0.0560 (19) | 0.0492 (18) | −0.0001 (15) | 0.0130 (14) | −0.0063 (15) |
C5 | 0.0506 (18) | 0.0458 (17) | 0.0456 (17) | −0.0055 (14) | 0.0163 (14) | −0.0051 (14) |
C6 | 0.0461 (17) | 0.0488 (19) | 0.0531 (19) | −0.0033 (14) | 0.0073 (14) | −0.0107 (15) |
C7 | 0.0495 (17) | 0.0428 (17) | 0.0429 (16) | −0.0063 (14) | 0.0005 (14) | −0.0056 (13) |
C8 | 0.0507 (18) | 0.055 (2) | 0.0494 (18) | −0.0042 (15) | 0.0117 (15) | 0.0013 (15) |
C9 | 0.0492 (18) | 0.0537 (19) | 0.0460 (17) | −0.0032 (15) | 0.0083 (14) | −0.0002 (15) |
C10 | 0.0497 (18) | 0.055 (2) | 0.055 (2) | −0.0065 (15) | 0.0135 (15) | −0.0038 (16) |
C11 | 0.0523 (19) | 0.058 (2) | 0.054 (2) | −0.0064 (16) | 0.0091 (16) | −0.0033 (16) |
C12 | 0.056 (2) | 0.0526 (19) | 0.0532 (19) | −0.0073 (16) | 0.0060 (16) | 0.0005 (16) |
C13 | 0.0492 (18) | 0.055 (2) | 0.0506 (19) | −0.0065 (15) | 0.0087 (15) | −0.0044 (15) |
C14 | 0.057 (2) | 0.0515 (19) | 0.054 (2) | −0.0095 (16) | 0.0081 (16) | −0.0034 (15) |
C15 | 0.0540 (19) | 0.055 (2) | 0.0447 (17) | −0.0039 (16) | 0.0150 (15) | −0.0113 (15) |
C16 | 0.063 (2) | 0.0428 (17) | 0.0485 (18) | −0.0049 (15) | 0.0147 (16) | −0.0069 (14) |
C17 | 0.074 (2) | 0.0493 (19) | 0.0498 (19) | −0.0145 (17) | 0.0113 (17) | −0.0082 (15) |
C18 | 0.081 (3) | 0.051 (2) | 0.055 (2) | −0.0117 (18) | 0.0148 (19) | −0.0155 (16) |
C19 | 0.083 (3) | 0.058 (2) | 0.059 (2) | −0.016 (2) | 0.018 (2) | −0.0123 (18) |
C20 | 0.075 (3) | 0.056 (2) | 0.064 (2) | −0.0162 (19) | 0.014 (2) | −0.0151 (18) |
C21 | 0.077 (3) | 0.063 (2) | 0.055 (2) | −0.014 (2) | 0.0137 (19) | −0.0153 (18) |
C23 | 0.075 (3) | 0.062 (2) | 0.062 (2) | −0.011 (2) | 0.017 (2) | −0.0126 (19) |
C24 | 0.0586 (19) | 0.0486 (18) | 0.0456 (18) | 0.0095 (15) | 0.0064 (15) | −0.0089 (14) |
C25 | 0.058 (2) | 0.0519 (19) | 0.0534 (19) | 0.0083 (16) | 0.0101 (16) | −0.0081 (16) |
C26 | 0.060 (2) | 0.0533 (19) | 0.0457 (18) | 0.0009 (16) | 0.0147 (15) | −0.0095 (15) |
C27 | 0.062 (2) | 0.054 (2) | 0.0478 (19) | 0.0052 (17) | 0.0091 (16) | −0.0073 (15) |
C28 | 0.076 (2) | 0.055 (2) | 0.063 (2) | −0.0166 (19) | 0.0217 (19) | −0.0152 (18) |
C29 | 0.0573 (19) | 0.0465 (18) | 0.0443 (17) | −0.0004 (15) | 0.0087 (15) | −0.0099 (14) |
C30 | 0.058 (2) | 0.0505 (19) | 0.0450 (18) | 0.0045 (16) | 0.0028 (15) | −0.0085 (15) |
C31 | 0.0522 (18) | 0.0537 (19) | 0.0446 (17) | 0.0033 (15) | 0.0061 (14) | −0.0028 (15) |
C32 | 0.059 (2) | 0.0493 (18) | 0.0475 (18) | 0.0031 (16) | 0.0025 (15) | −0.0038 (15) |
C33 | 0.061 (2) | 0.0497 (19) | 0.0502 (19) | 0.0015 (16) | 0.0049 (16) | −0.0068 (15) |
C34 | 0.060 (2) | 0.053 (2) | 0.053 (2) | 0.0007 (16) | 0.0009 (16) | −0.0037 (16) |
C35 | 0.069 (2) | 0.055 (2) | 0.0464 (19) | −0.0007 (17) | 0.0030 (16) | −0.0008 (15) |
C36 | 0.057 (2) | 0.055 (2) | 0.0497 (19) | 0.0003 (16) | 0.0017 (15) | 0.0002 (15) |
C37 | 0.0538 (19) | 0.055 (2) | 0.0498 (19) | −0.0010 (16) | 0.0039 (15) | −0.0032 (15) |
C38 | 0.057 (2) | 0.058 (2) | 0.053 (2) | −0.0008 (16) | 0.0075 (16) | −0.0095 (16) |
C39 | 0.0568 (19) | 0.0475 (18) | 0.0427 (17) | 0.0037 (15) | 0.0111 (14) | −0.0048 (14) |
C40 | 0.0512 (18) | 0.0504 (18) | 0.0417 (16) | −0.0019 (15) | 0.0088 (14) | −0.0019 (14) |
C41 | 0.063 (2) | 0.0485 (18) | 0.0440 (17) | 0.0018 (16) | 0.0098 (15) | −0.0004 (14) |
C42 | 0.058 (2) | 0.052 (2) | 0.057 (2) | 0.0016 (16) | 0.0054 (16) | −0.0002 (16) |
C43 | 0.063 (2) | 0.0502 (19) | 0.0485 (19) | 0.0058 (16) | −0.0001 (16) | −0.0019 (15) |
C44 | 0.058 (2) | 0.053 (2) | 0.055 (2) | 0.0009 (16) | 0.0032 (16) | 0.0027 (16) |
C45 | 0.066 (2) | 0.0515 (19) | 0.0475 (19) | −0.0009 (17) | 0.0039 (16) | 0.0048 (15) |
C46 | 0.0556 (19) | 0.057 (2) | 0.0463 (18) | −0.0029 (16) | 0.0025 (15) | −0.0043 (15) |
C47 | 0.065 (2) | 0.061 (2) | 0.053 (2) | 0.0056 (18) | 0.0049 (17) | 0.0018 (17) |
C54 | 0.057 (2) | 0.060 (2) | 0.0513 (19) | 0.0037 (17) | 0.0090 (16) | −0.0085 (16) |
C55 | 0.061 (2) | 0.053 (2) | 0.0518 (19) | 0.0042 (16) | 0.0055 (16) | −0.0089 (16) |
C56 | 0.068 (2) | 0.052 (2) | 0.0499 (19) | 0.0047 (17) | 0.0120 (17) | −0.0065 (15) |
C57 | 0.071 (2) | 0.054 (2) | 0.0490 (19) | 0.0105 (17) | 0.0090 (17) | −0.0078 (16) |
C58 | 0.059 (2) | 0.056 (2) | 0.0507 (19) | 0.0063 (16) | 0.0055 (16) | −0.0077 (16) |
C59 | 0.060 (2) | 0.053 (2) | 0.0511 (19) | 0.0057 (16) | 0.0087 (16) | −0.0080 (15) |
C60 | 0.0555 (19) | 0.054 (2) | 0.0504 (19) | −0.0016 (16) | 0.0118 (15) | −0.0111 (15) |
C61 | 0.061 (2) | 0.054 (2) | 0.054 (2) | 0.0014 (16) | 0.0090 (17) | −0.0076 (16) |
C62 | 0.062 (2) | 0.057 (2) | 0.053 (2) | 0.0068 (17) | 0.0106 (16) | −0.0118 (16) |
C63 | 0.059 (2) | 0.0534 (19) | 0.0496 (19) | 0.0076 (16) | 0.0118 (16) | −0.0082 (15) |
N1 | 0.0500 (15) | 0.0469 (15) | 0.0446 (14) | −0.0006 (12) | 0.0128 (12) | −0.0054 (12) |
N2 | 0.0586 (16) | 0.0450 (15) | 0.0478 (15) | −0.0121 (13) | 0.0160 (13) | −0.0102 (12) |
N3 | 0.0663 (18) | 0.0475 (16) | 0.0513 (16) | −0.0109 (14) | 0.0149 (14) | −0.0103 (13) |
N4 | 0.0421 (13) | 0.0455 (15) | 0.0508 (15) | −0.0012 (11) | 0.0068 (11) | −0.0095 (12) |
N5 | 0.0492 (15) | 0.0469 (15) | 0.0472 (15) | −0.0027 (12) | 0.0102 (12) | −0.0024 (12) |
N6 | 0.0528 (15) | 0.0474 (15) | 0.0437 (14) | 0.0014 (12) | 0.0107 (12) | −0.0081 (12) |
N7 | 0.0536 (16) | 0.0521 (16) | 0.0433 (15) | 0.0020 (13) | 0.0054 (12) | −0.0014 (12) |
N8 | 0.0613 (17) | 0.0439 (15) | 0.0455 (15) | −0.0028 (13) | 0.0087 (13) | −0.0052 (12) |
N9 | 0.0536 (16) | 0.0526 (16) | 0.0435 (15) | 0.0020 (13) | 0.0049 (12) | −0.0062 (12) |
N10 | 0.0569 (16) | 0.0477 (16) | 0.0504 (16) | 0.0031 (13) | 0.0079 (13) | −0.0032 (12) |
N11 | 0.0570 (16) | 0.0511 (16) | 0.0482 (16) | 0.0000 (13) | 0.0026 (13) | −0.0016 (12) |
N12 | 0.0594 (17) | 0.0525 (16) | 0.0452 (15) | 0.0015 (13) | 0.0076 (13) | −0.0031 (12) |
C49 | 0.063 (2) | 0.057 (2) | 0.0461 (18) | −0.0008 (17) | 0.0016 (16) | −0.0051 (16) |
C53 | 0.058 (2) | 0.061 (2) | 0.058 (2) | −0.0045 (17) | 0.0118 (17) | −0.0010 (17) |
C51 | 0.057 (2) | 0.055 (2) | 0.059 (2) | −0.0027 (16) | 0.0160 (17) | −0.0030 (16) |
C48 | 0.057 (2) | 0.056 (2) | 0.061 (2) | −0.0066 (17) | 0.0098 (17) | −0.0015 (17) |
C50 | 0.061 (2) | 0.062 (2) | 0.054 (2) | −0.0033 (18) | 0.0079 (17) | 0.0028 (17) |
C52 | 0.0529 (19) | 0.057 (2) | 0.059 (2) | −0.0037 (16) | 0.0075 (16) | −0.0052 (17) |
Ni1—N6 | 1.963 (3) | C33—C38 | 1.493 (5) |
Ni1—N1 | 1.976 (3) | C34—C35 | 1.361 (5) |
Ni1—N9 | 2.148 (3) | C34—H34 | 0.9300 |
Ni1—N4 | 2.174 (3) | C35—C36 | 1.388 (5) |
Ni1—N2 | 2.190 (3) | C35—H35 | 0.9300 |
Ni1—N7 | 2.230 (3) | C36—C37 | 1.388 (5) |
S1—C13 | 1.731 (3) | C36—H36 | 0.9300 |
S1—C7 | 1.782 (3) | C38—H38A | 0.9600 |
S2—C28 | 1.743 (4) | C38—H38B | 0.9600 |
S2—C16 | 1.809 (3) | C38—H38C | 0.9600 |
S3—C46 | 1.741 (4) | C39—N7 | 1.333 (4) |
S3—C40 | 1.793 (3) | C40—N8 | 1.321 (4) |
S4—C37 | 1.748 (4) | C40—N7 | 1.373 (4) |
S4—C31 | 1.813 (4) | C41—C42 | 1.379 (5) |
O1—C15 | 1.251 (4) | C41—C46 | 1.382 (5) |
O2—C6 | 1.232 (4) | C41—N8 | 1.401 (4) |
O3—C39 | 1.236 (4) | C42—C43 | 1.385 (5) |
O4—C30 | 1.259 (4) | C42—C47 | 1.509 (5) |
O5—H5B | 0.8501 | C43—C44 | 1.368 (5) |
O5—H5C | 0.8501 | C43—H43 | 0.9300 |
C1—N1 | 1.342 (4) | C44—C45 | 1.386 (5) |
C1—C2 | 1.386 (4) | C44—H44 | 0.9300 |
C1—C6 | 1.490 (4) | C45—C46 | 1.388 (5) |
C2—C3 | 1.364 (5) | C45—H45 | 0.9300 |
C2—H2 | 0.9300 | C47—H47A | 0.9600 |
C3—C4 | 1.369 (5) | C47—H47B | 0.9600 |
C3—H3 | 0.9300 | C47—H47C | 0.9600 |
C4—C5 | 1.370 (4) | C54—N11 | 1.495 (5) |
C4—H4 | 0.9300 | C54—C55 | 1.512 (5) |
C5—N1 | 1.324 (4) | C54—H54A | 0.9700 |
C5—C15 | 1.518 (4) | C54—H54B | 0.9700 |
C6—N4 | 1.343 (4) | C55—H55A | 0.9600 |
C7—N5 | 1.294 (4) | C55—H55B | 0.9600 |
C7—N4 | 1.386 (4) | C55—H55C | 0.9600 |
C8—C13 | 1.392 (5) | C56—N12 | 1.487 (4) |
C8—C9 | 1.392 (5) | C56—C57 | 1.528 (5) |
C8—N5 | 1.395 (4) | C56—H56A | 0.9700 |
C9—C10 | 1.380 (5) | C56—H56B | 0.9700 |
C9—C14 | 1.517 (5) | C57—H57A | 0.9600 |
C10—C11 | 1.391 (5) | C57—H57B | 0.9600 |
C10—H10 | 0.9300 | C57—H57C | 0.9600 |
C11—C12 | 1.351 (5) | C58—N12 | 1.486 (4) |
C11—H11 | 0.9300 | C58—C59 | 1.512 (5) |
C12—C13 | 1.403 (5) | C58—H58A | 0.9700 |
C12—H12 | 0.9300 | C58—H58B | 0.9700 |
C14—H14A | 0.9600 | C59—H59A | 0.9600 |
C14—H14B | 0.9600 | C59—H59B | 0.9600 |
C14—H14C | 0.9600 | C59—H59C | 0.9600 |
C15—N2 | 1.333 (4) | C60—N12 | 1.488 (4) |
C16—N3 | 1.299 (4) | C60—C61 | 1.517 (5) |
C16—N2 | 1.357 (4) | C60—H60A | 0.9700 |
C17—C28 | 1.375 (5) | C60—H60B | 0.9700 |
C17—N3 | 1.402 (4) | C61—H61A | 0.9600 |
C17—C18 | 1.423 (5) | C61—H61B | 0.9600 |
C18—C19 | 1.383 (5) | C61—H61C | 0.9600 |
C18—C23 | 1.478 (5) | C62—N12 | 1.487 (4) |
C19—C20 | 1.363 (5) | C62—C63 | 1.522 (5) |
C19—H19 | 0.9300 | C62—H62A | 0.9700 |
C20—C21 | 1.336 (5) | C62—H62B | 0.9700 |
C20—H20 | 0.9300 | C63—H63A | 0.9600 |
C21—C28 | 1.397 (5) | C63—H63B | 0.9600 |
C21—H21 | 0.9300 | C63—H63C | 0.9600 |
C23—H23A | 0.9600 | N11—C50 | 1.476 (5) |
C23—H23B | 0.9600 | N11—C52 | 1.486 (4) |
C23—H23C | 0.9600 | N11—C48 | 1.495 (5) |
C24—N6 | 1.328 (4) | C49—C48 | 1.520 (5) |
C24—C25 | 1.398 (5) | C49—H49A | 0.9600 |
C24—C30 | 1.495 (5) | C49—H49B | 0.9600 |
C25—C26 | 1.367 (5) | C49—H49C | 0.9600 |
C25—H25 | 0.9300 | C53—C52 | 1.511 (5) |
C26—C27 | 1.366 (5) | C53—H53A | 0.9600 |
C26—H26 | 0.9300 | C53—H53B | 0.9600 |
C27—C29 | 1.375 (5) | C53—H53C | 0.9600 |
C27—H27 | 0.9300 | C51—C50 | 1.514 (5) |
C29—N6 | 1.349 (4) | C51—H51A | 0.9600 |
C29—C39 | 1.523 (5) | C51—H51B | 0.9600 |
C30—N9 | 1.323 (4) | C51—H51C | 0.9600 |
C31—N10 | 1.280 (4) | C48—H48A | 0.9700 |
C31—N9 | 1.375 (4) | C48—H48B | 0.9700 |
C32—C37 | 1.356 (5) | C50—H50A | 0.9700 |
C32—C33 | 1.364 (5) | C50—H50B | 0.9700 |
C32—N10 | 1.444 (4) | C52—H52A | 0.9700 |
C33—C34 | 1.391 (5) | C52—H52B | 0.9700 |
N6—Ni1—N1 | 177.87 (12) | C41—C42—C47 | 120.8 (3) |
N6—Ni1—N9 | 77.93 (11) | C43—C42—C47 | 121.0 (3) |
N1—Ni1—N9 | 104.16 (11) | C44—C43—C42 | 121.5 (3) |
N6—Ni1—N4 | 101.49 (11) | C44—C43—H43 | 119.3 |
N1—Ni1—N4 | 78.11 (10) | C42—C43—H43 | 119.3 |
N9—Ni1—N4 | 93.88 (11) | C43—C44—C45 | 121.3 (3) |
N6—Ni1—N2 | 103.21 (11) | C43—C44—H44 | 119.4 |
N1—Ni1—N2 | 77.28 (10) | C45—C44—H44 | 119.4 |
N9—Ni1—N2 | 89.32 (11) | C44—C45—C46 | 116.9 (3) |
N4—Ni1—N2 | 155.21 (10) | C44—C45—H45 | 121.6 |
N6—Ni1—N7 | 77.27 (11) | C46—C45—H45 | 121.6 |
N1—Ni1—N7 | 100.62 (11) | C41—C46—C45 | 122.1 (3) |
N9—Ni1—N7 | 155.20 (10) | C41—C46—S3 | 110.2 (3) |
N4—Ni1—N7 | 90.42 (10) | C45—C46—S3 | 127.6 (3) |
N2—Ni1—N7 | 96.91 (10) | C42—C47—H47A | 109.5 |
C13—S1—C7 | 88.30 (16) | C42—C47—H47B | 109.5 |
C28—S2—C16 | 88.79 (17) | H47A—C47—H47B | 109.5 |
C46—S3—C40 | 89.01 (16) | C42—C47—H47C | 109.5 |
C37—S4—C31 | 88.14 (16) | H47A—C47—H47C | 109.5 |
H5B—O5—H5C | 109.5 | H47B—C47—H47C | 109.5 |
N1—C1—C2 | 120.6 (3) | N11—C54—C55 | 119.9 (3) |
N1—C1—C6 | 115.6 (3) | N11—C54—H54A | 107.3 |
C2—C1—C6 | 123.7 (3) | C55—C54—H54A | 107.3 |
C3—C2—C1 | 118.6 (3) | N11—C54—H54B | 107.3 |
C3—C2—H2 | 120.7 | C55—C54—H54B | 107.3 |
C1—C2—H2 | 120.7 | H54A—C54—H54B | 106.9 |
C2—C3—C4 | 120.0 (3) | C54—C55—H55A | 109.5 |
C2—C3—H3 | 120.0 | C54—C55—H55B | 109.5 |
C4—C3—H3 | 120.0 | H55A—C55—H55B | 109.5 |
C3—C4—C5 | 119.3 (3) | C54—C55—H55C | 109.5 |
C3—C4—H4 | 120.4 | H55A—C55—H55C | 109.5 |
C5—C4—H4 | 120.4 | H55B—C55—H55C | 109.5 |
N1—C5—C4 | 121.1 (3) | N12—C56—C57 | 115.9 (3) |
N1—C5—C15 | 114.7 (3) | N12—C56—H56A | 108.3 |
C4—C5—C15 | 124.1 (3) | C57—C56—H56A | 108.3 |
O2—C6—N4 | 128.4 (3) | N12—C56—H56B | 108.3 |
O2—C6—C1 | 117.6 (3) | C57—C56—H56B | 108.3 |
N4—C6—C1 | 113.9 (3) | H56A—C56—H56B | 107.4 |
N5—C7—N4 | 122.3 (3) | C56—C57—H57A | 109.5 |
N5—C7—S1 | 115.3 (2) | C56—C57—H57B | 109.5 |
N4—C7—S1 | 122.4 (2) | H57A—C57—H57B | 109.5 |
C13—C8—C9 | 120.0 (3) | C56—C57—H57C | 109.5 |
C13—C8—N5 | 115.1 (3) | H57A—C57—H57C | 109.5 |
C9—C8—N5 | 124.8 (3) | H57B—C57—H57C | 109.5 |
C10—C9—C8 | 118.5 (3) | N12—C58—C59 | 116.1 (3) |
C10—C9—C14 | 120.3 (3) | N12—C58—H58A | 108.3 |
C8—C9—C14 | 121.2 (3) | C59—C58—H58A | 108.3 |
C9—C10—C11 | 120.0 (3) | N12—C58—H58B | 108.3 |
C9—C10—H10 | 120.0 | C59—C58—H58B | 108.3 |
C11—C10—H10 | 120.0 | H58A—C58—H58B | 107.4 |
C12—C11—C10 | 123.1 (3) | C58—C59—H59A | 109.5 |
C12—C11—H11 | 118.5 | C58—C59—H59B | 109.5 |
C10—C11—H11 | 118.5 | H59A—C59—H59B | 109.5 |
C11—C12—C13 | 117.0 (3) | C58—C59—H59C | 109.5 |
C11—C12—H12 | 121.5 | H59A—C59—H59C | 109.5 |
C13—C12—H12 | 121.5 | H59B—C59—H59C | 109.5 |
C8—C13—C12 | 121.3 (3) | N12—C60—C61 | 120.8 (3) |
C8—C13—S1 | 110.4 (2) | N12—C60—H60A | 107.1 |
C12—C13—S1 | 128.1 (3) | C61—C60—H60A | 107.1 |
C9—C14—H14A | 109.5 | N12—C60—H60B | 107.1 |
C9—C14—H14B | 109.5 | C61—C60—H60B | 107.1 |
H14A—C14—H14B | 109.5 | H60A—C60—H60B | 106.8 |
C9—C14—H14C | 109.5 | C60—C61—H61A | 109.5 |
H14A—C14—H14C | 109.5 | C60—C61—H61B | 109.5 |
H14B—C14—H14C | 109.5 | H61A—C61—H61B | 109.5 |
O1—C15—N2 | 128.8 (3) | C60—C61—H61C | 109.5 |
O1—C15—C5 | 117.5 (3) | H61A—C61—H61C | 109.5 |
N2—C15—C5 | 113.7 (3) | H61B—C61—H61C | 109.5 |
N3—C16—N2 | 124.1 (3) | N12—C62—C63 | 115.2 (3) |
N3—C16—S2 | 113.6 (2) | N12—C62—H62A | 108.5 |
N2—C16—S2 | 122.2 (3) | C63—C62—H62A | 108.5 |
C28—C17—N3 | 116.2 (3) | N12—C62—H62B | 108.5 |
C28—C17—C18 | 120.0 (3) | C63—C62—H62B | 108.5 |
N3—C17—C18 | 123.8 (3) | H62A—C62—H62B | 107.5 |
C19—C18—C17 | 116.0 (4) | C62—C63—H63A | 109.5 |
C19—C18—C23 | 121.9 (4) | C62—C63—H63B | 109.5 |
C17—C18—C23 | 122.1 (3) | H63A—C63—H63B | 109.5 |
C20—C19—C18 | 122.1 (4) | C62—C63—H63C | 109.5 |
C20—C19—H19 | 119.0 | H63A—C63—H63C | 109.5 |
C18—C19—H19 | 119.0 | H63B—C63—H63C | 109.5 |
C21—C20—C19 | 122.8 (4) | C5—N1—C1 | 120.4 (3) |
C21—C20—H20 | 118.6 | C5—N1—Ni1 | 120.7 (2) |
C19—C20—H20 | 118.6 | C1—N1—Ni1 | 118.9 (2) |
C20—C21—C28 | 117.3 (4) | C15—N2—C16 | 117.1 (3) |
C20—C21—H21 | 121.3 | C15—N2—Ni1 | 113.6 (2) |
C28—C21—H21 | 121.3 | C16—N2—Ni1 | 129.2 (2) |
C18—C23—H23A | 109.5 | C16—N3—C17 | 111.5 (3) |
C18—C23—H23B | 109.5 | C6—N4—C7 | 117.3 (3) |
H23A—C23—H23B | 109.5 | C6—N4—Ni1 | 112.8 (2) |
C18—C23—H23C | 109.5 | C7—N4—Ni1 | 129.9 (2) |
H23A—C23—H23C | 109.5 | C7—N5—C8 | 110.9 (3) |
H23B—C23—H23C | 109.5 | C24—N6—C29 | 119.1 (3) |
N6—C24—C25 | 121.3 (3) | C24—N6—Ni1 | 119.9 (2) |
N6—C24—C30 | 114.0 (3) | C29—N6—Ni1 | 121.1 (2) |
C25—C24—C30 | 124.6 (3) | C39—N7—C40 | 116.2 (3) |
C26—C25—C24 | 118.4 (3) | C39—N7—Ni1 | 113.1 (2) |
C26—C25—H25 | 120.8 | C40—N7—Ni1 | 130.6 (2) |
C24—C25—H25 | 120.8 | C40—N8—C41 | 110.9 (3) |
C27—C26—C25 | 120.8 (3) | C30—N9—C31 | 118.3 (3) |
C27—C26—H26 | 119.6 | C30—N9—Ni1 | 113.3 (2) |
C25—C26—H26 | 119.6 | C31—N9—Ni1 | 128.2 (2) |
C26—C27—C29 | 118.0 (3) | C31—N10—C32 | 112.2 (3) |
C26—C27—H27 | 121.0 | C50—N11—C52 | 113.5 (3) |
C29—C27—H27 | 121.0 | C50—N11—C54 | 107.6 (3) |
C17—C28—C21 | 121.7 (4) | C52—N11—C54 | 104.6 (3) |
C17—C28—S2 | 109.9 (3) | C50—N11—C48 | 112.9 (3) |
C21—C28—S2 | 128.4 (3) | C52—N11—C48 | 103.4 (3) |
N6—C29—C27 | 122.4 (3) | C54—N11—C48 | 114.6 (3) |
N6—C29—C39 | 114.7 (3) | C58—N12—C56 | 108.9 (3) |
C27—C29—C39 | 122.8 (3) | C58—N12—C62 | 107.7 (3) |
O4—C30—N9 | 129.2 (3) | C56—N12—C62 | 106.9 (3) |
O4—C30—C24 | 116.1 (3) | C58—N12—C60 | 109.6 (3) |
N9—C30—C24 | 114.7 (3) | C56—N12—C60 | 108.0 (3) |
N10—C31—N9 | 124.2 (3) | C62—N12—C60 | 115.5 (3) |
N10—C31—S4 | 113.9 (3) | C48—C49—H49A | 109.5 |
N9—C31—S4 | 121.7 (2) | C48—C49—H49B | 109.5 |
C37—C32—C33 | 122.9 (3) | H49A—C49—H49B | 109.5 |
C37—C32—N10 | 113.9 (3) | C48—C49—H49C | 109.5 |
C33—C32—N10 | 123.2 (3) | H49A—C49—H49C | 109.5 |
C32—C33—C34 | 115.6 (3) | H49B—C49—H49C | 109.5 |
C32—C33—C38 | 122.9 (3) | C52—C53—H53A | 109.5 |
C34—C33—C38 | 121.4 (3) | C52—C53—H53B | 109.5 |
C35—C34—C33 | 122.8 (4) | H53A—C53—H53B | 109.5 |
C35—C34—H34 | 118.6 | C52—C53—H53C | 109.5 |
C33—C34—H34 | 118.6 | H53A—C53—H53C | 109.5 |
C34—C35—C36 | 120.5 (3) | H53B—C53—H53C | 109.5 |
C34—C35—H35 | 119.7 | C50—C51—H51A | 109.5 |
C36—C35—H35 | 119.7 | C50—C51—H51B | 109.5 |
C35—C36—C37 | 116.7 (3) | H51A—C51—H51B | 109.5 |
C35—C36—H36 | 121.7 | C50—C51—H51C | 109.5 |
C37—C36—H36 | 121.7 | H51A—C51—H51C | 109.5 |
C32—C37—C36 | 121.5 (3) | H51B—C51—H51C | 109.5 |
C32—C37—S4 | 111.8 (3) | N11—C48—C49 | 110.3 (3) |
C36—C37—S4 | 126.7 (3) | N11—C48—H48A | 109.6 |
C33—C38—H38A | 109.5 | C49—C48—H48A | 109.6 |
C33—C38—H38B | 109.5 | N11—C48—H48B | 109.6 |
H38A—C38—H38B | 109.5 | C49—C48—H48B | 109.6 |
C33—C38—H38C | 109.5 | H48A—C48—H48B | 108.1 |
H38A—C38—H38C | 109.5 | N11—C50—C51 | 115.8 (3) |
H38B—C38—H38C | 109.5 | N11—C50—H50A | 108.3 |
O3—C39—N7 | 129.2 (3) | C51—C50—H50A | 108.3 |
O3—C39—C29 | 117.0 (3) | N11—C50—H50B | 108.3 |
N7—C39—C29 | 113.8 (3) | C51—C50—H50B | 108.3 |
N8—C40—N7 | 123.7 (3) | H50A—C50—H50B | 107.4 |
N8—C40—S3 | 113.9 (2) | N11—C52—C53 | 120.3 (3) |
N7—C40—S3 | 122.4 (2) | N11—C52—H52A | 107.2 |
C42—C41—C46 | 120.1 (3) | C53—C52—H52A | 107.2 |
C42—C41—N8 | 124.0 (3) | N11—C52—H52B | 107.2 |
C46—C41—N8 | 115.9 (3) | C53—C52—H52B | 107.2 |
C41—C42—C43 | 118.1 (3) | H52A—C52—H52B | 106.9 |
D—H···A | D—H | H···A | D···A | D—H···A |
O5—H5B···O2i | 0.85 | 2.14 | 2.900 (6) | 150 |
C12—H12···O2ii | 0.93 | 2.52 | 3.340 (4) | 147 |
C56—H56B···O1iii | 0.97 | 2.27 | 3.214 (5) | 164 |
C57—H57A···O3iv | 0.96 | 2.59 | 3.392 (4) | 141 |
C62—H62A···S3iv | 0.97 | 2.78 | 3.461 (4) | 128 |
Symmetry codes: (i) x, y+1, z; (ii) −x, −y, −z; (iii) −x+1, −y+1, −z; (iv) −x+1/2, y+1/2, −z+1/2. |
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