Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804008591/cv6295sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804008591/cv6295Isup2.hkl |
CCDC reference: 239057
Data collection: COLLECT (Nonius, 1999); cell refinement: DENZO (Otwinowski & Minor, 1997); data reduction: DENZO; program(s) used to solve structure: SIR97 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996) and Mercury (Bruno et al., 2002); software used to prepare material for publication: SHELXL97.
[Zn(C44H28N4)]·1.79C2H6OS·0.21CHCl3 | Z = 2 |
Mr = 842.99 | F(000) = 875 |
Triclinic, P1 | Dx = 1.387 Mg m−3 |
a = 10.9118 (3) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 11.0998 (2) Å | Cell parameters from 6359 reflections |
c = 17.4255 (4) Å | θ = 2.2–27.0° |
α = 87.9607 (9)° | µ = 0.79 mm−1 |
β = 81.5984 (9)° | T = 110 K |
γ = 75.2901 (10)° | Rod, red |
V = 2019.60 (8) Å3 | 0.30 × 0.15 × 0.15 mm |
Nonius KappaCCD diffractometer | 8203 independent reflections |
Radiation source: fine-focus sealed tube | 6359 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.032 |
Detector resolution: 56 microns pixels mm-1 | θmax = 27.0°, θmin = 2.2° |
1° φ and ω scans | h = −12→13 |
Absorption correction: multi-scan (Blessing, 1995) | k = −13→14 |
Tmin = 0.798, Tmax = 0.891 | l = −22→22 |
16161 measured reflections |
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)] = 0.043 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.112 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0562P)2 + 0.8349P] where P = (Fo2 + 2Fc2)/3 |
8203 reflections | (Δ/σ)max = 0.094 |
555 parameters | Δρmax = 0.59 e Å−3 |
0 restraints | Δρmin = −0.59 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 > 2sigma(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. The asymmetric unit contains a 79:21% mixture of DMSO and chloroform as crystallization solvent. Due to technical problems with the instrument, only 93% of all data could be collected out to 2*theta=54 deg., and 96% of all data to 2*theta=50 deg. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Zn | 0.13460 (2) | 0.20473 (2) | 0.227315 (16) | 0.01888 (9) | |
C1 | −0.0100 (2) | 0.0215 (2) | 0.31276 (14) | 0.0201 (5) | |
C2 | −0.1330 (2) | 0.0166 (2) | 0.35424 (14) | 0.0225 (5) | |
H2 | −0.1531 | −0.0520 | 0.3828 | 0.027* | |
C3 | −0.2144 (2) | 0.1288 (2) | 0.34454 (15) | 0.0231 (5) | |
H3 | −0.3027 | 0.1533 | 0.3648 | 0.028* | |
C4 | −0.1424 (2) | 0.2042 (2) | 0.29775 (14) | 0.0196 (5) | |
C5 | −0.1934 (2) | 0.3254 (2) | 0.27172 (14) | 0.0198 (5) | |
C6 | −0.1241 (2) | 0.3980 (2) | 0.22436 (14) | 0.0198 (5) | |
C7 | −0.1763 (2) | 0.5238 (2) | 0.19919 (14) | 0.0228 (5) | |
H7 | −0.2629 | 0.5704 | 0.2102 | 0.027* | |
C8 | −0.0799 (2) | 0.5627 (2) | 0.15726 (15) | 0.0232 (5) | |
H8 | −0.0855 | 0.6420 | 0.1336 | 0.028* | |
C9 | 0.0340 (2) | 0.4609 (2) | 0.15492 (14) | 0.0197 (5) | |
C10 | 0.1548 (2) | 0.4642 (2) | 0.11569 (14) | 0.0201 (5) | |
C11 | 0.2656 (2) | 0.3657 (2) | 0.11184 (14) | 0.0203 (5) | |
C12 | 0.3885 (2) | 0.3687 (2) | 0.06822 (14) | 0.0234 (5) | |
H12 | 0.4080 | 0.4359 | 0.0378 | 0.028* | |
C13 | 0.4703 (2) | 0.2569 (2) | 0.07920 (14) | 0.0231 (5) | |
H13 | 0.5583 | 0.2313 | 0.0582 | 0.028* | |
C14 | 0.3985 (2) | 0.1845 (2) | 0.12870 (14) | 0.0197 (5) | |
C15 | 0.4476 (2) | 0.0609 (2) | 0.15096 (13) | 0.0188 (5) | |
C16 | 0.3767 (2) | −0.0142 (2) | 0.19454 (13) | 0.0183 (5) | |
C17 | 0.4268 (2) | −0.1430 (2) | 0.21407 (14) | 0.0218 (5) | |
H17 | 0.5119 | −0.1916 | 0.1997 | 0.026* | |
C18 | 0.3304 (2) | −0.1816 (2) | 0.25658 (14) | 0.0221 (5) | |
H18 | 0.3348 | −0.2625 | 0.2776 | 0.027* | |
C19 | 0.2192 (2) | −0.0774 (2) | 0.26415 (14) | 0.0201 (5) | |
C20 | 0.0991 (2) | −0.0790 (2) | 0.30596 (14) | 0.0208 (5) | |
N21 | −0.01710 (18) | 0.13659 (17) | 0.27972 (12) | 0.0205 (4) | |
N22 | 0.00418 (18) | 0.36198 (17) | 0.19644 (11) | 0.0200 (4) | |
N23 | 0.27382 (18) | 0.25292 (17) | 0.14785 (12) | 0.0202 (4) | |
N24 | 0.24939 (18) | 0.02413 (17) | 0.22570 (11) | 0.0191 (4) | |
C25 | −0.3337 (2) | 0.3803 (2) | 0.29319 (14) | 0.0208 (5) | |
C26 | −0.3878 (2) | 0.4126 (2) | 0.36934 (15) | 0.0248 (5) | |
H26 | −0.3347 | 0.3984 | 0.4091 | 0.030* | |
C27 | −0.5181 (2) | 0.4654 (2) | 0.38816 (16) | 0.0289 (6) | |
H27 | −0.5533 | 0.4870 | 0.4405 | 0.035* | |
C28 | −0.5967 (2) | 0.4868 (2) | 0.33112 (17) | 0.0308 (6) | |
H28 | −0.6856 | 0.5245 | 0.3438 | 0.037* | |
C29 | −0.5449 (2) | 0.4528 (3) | 0.25520 (17) | 0.0334 (6) | |
H29 | −0.5987 | 0.4652 | 0.2159 | 0.040* | |
C30 | −0.4141 (2) | 0.4007 (2) | 0.23643 (15) | 0.0272 (6) | |
H30 | −0.3792 | 0.3786 | 0.1841 | 0.033* | |
C31 | 0.1673 (2) | 0.5835 (2) | 0.07543 (14) | 0.0204 (5) | |
C32 | 0.2180 (2) | 0.6672 (2) | 0.11007 (16) | 0.0268 (6) | |
H32 | 0.2461 | 0.6482 | 0.1592 | 0.032* | |
C33 | 0.2281 (3) | 0.7783 (2) | 0.07356 (16) | 0.0289 (6) | |
H33 | 0.2619 | 0.8353 | 0.0981 | 0.035* | |
C34 | 0.1890 (2) | 0.8062 (2) | 0.00154 (15) | 0.0272 (6) | |
H34 | 0.1962 | 0.8820 | −0.0235 | 0.033* | |
C35 | 0.1397 (3) | 0.7234 (2) | −0.03369 (15) | 0.0288 (6) | |
H35 | 0.1134 | 0.7419 | −0.0833 | 0.035* | |
C36 | 0.1282 (3) | 0.6128 (2) | 0.00312 (15) | 0.0281 (6) | |
H36 | 0.0932 | 0.5567 | −0.0214 | 0.034* | |
C37 | 0.5886 (2) | 0.0036 (2) | 0.12930 (14) | 0.0195 (5) | |
C38 | 0.6340 (2) | −0.0785 (2) | 0.06737 (16) | 0.0286 (6) | |
H38 | 0.5759 | −0.0965 | 0.0366 | 0.034* | |
C39 | 0.7640 (3) | −0.1346 (2) | 0.05004 (17) | 0.0320 (6) | |
H39 | 0.7942 | −0.1906 | 0.0075 | 0.038* | |
C40 | 0.8496 (2) | −0.1093 (2) | 0.09436 (16) | 0.0294 (6) | |
H40 | 0.9384 | −0.1478 | 0.0825 | 0.035* | |
C41 | 0.8052 (2) | −0.0275 (3) | 0.15608 (16) | 0.0318 (6) | |
H41 | 0.8636 | −0.0100 | 0.1869 | 0.038* | |
C42 | 0.6750 (2) | 0.0293 (2) | 0.17307 (15) | 0.0262 (6) | |
H42 | 0.6451 | 0.0864 | 0.2151 | 0.031* | |
C43 | 0.0864 (2) | −0.1985 (2) | 0.34527 (15) | 0.0239 (5) | |
C44 | 0.1130 (3) | −0.2234 (2) | 0.42043 (16) | 0.0323 (6) | |
H44 | 0.1394 | −0.1640 | 0.4477 | 0.039* | |
C45 | 0.1013 (3) | −0.3356 (3) | 0.45643 (17) | 0.0357 (7) | |
H45 | 0.1182 | −0.3516 | 0.5083 | 0.043* | |
C46 | 0.0651 (3) | −0.4230 (2) | 0.41615 (18) | 0.0355 (7) | |
H46 | 0.0591 | −0.4998 | 0.4402 | 0.043* | |
C47 | 0.0377 (3) | −0.3996 (2) | 0.34204 (18) | 0.0350 (7) | |
H47 | 0.0123 | −0.4598 | 0.3149 | 0.042* | |
C48 | 0.0474 (3) | −0.2871 (2) | 0.30656 (17) | 0.0300 (6) | |
H48 | 0.0272 | −0.2706 | 0.2554 | 0.036* | |
S49 | 0.23927 (7) | 0.24791 (6) | 0.39412 (4) | 0.03066 (17) | |
O50 | 0.17015 (17) | 0.29085 (15) | 0.32552 (10) | 0.0290 (4) | |
C51 | 0.3986 (3) | 0.1664 (3) | 0.35689 (18) | 0.0381 (7) | |
H51A | 0.3963 | 0.1007 | 0.3215 | 0.057* | |
H51B | 0.4440 | 0.1292 | 0.3999 | 0.057* | |
H51C | 0.4432 | 0.2247 | 0.3288 | 0.057* | |
C52 | 0.1834 (3) | 0.1167 (3) | 0.43337 (18) | 0.0481 (8) | |
H52A | 0.0905 | 0.1423 | 0.4487 | 0.072* | |
H52B | 0.2250 | 0.0852 | 0.4788 | 0.072* | |
H52C | 0.2043 | 0.0509 | 0.3940 | 0.072* | |
S53 | 0.43730 (9) | 0.13359 (8) | 0.60560 (5) | 0.0334 (2) | 0.79 |
O54 | 0.3719 (3) | 0.0800 (3) | 0.55174 (16) | 0.0534 (8) | 0.79 |
C55 | 0.5477 (4) | 0.2053 (4) | 0.5461 (2) | 0.0463 (10) | 0.79 |
H55A | 0.6111 | 0.1418 | 0.5137 | 0.069* | 0.79 |
H55B | 0.5912 | 0.2452 | 0.5792 | 0.069* | 0.79 |
H55C | 0.5009 | 0.2681 | 0.5127 | 0.069* | 0.79 |
C56 | 0.3284 (5) | 0.2712 (4) | 0.6438 (3) | 0.0738 (16) | 0.79 |
H56A | 0.2868 | 0.3184 | 0.6019 | 0.111* | 0.79 |
H56B | 0.3744 | 0.3219 | 0.6675 | 0.111* | 0.79 |
H56C | 0.2634 | 0.2498 | 0.6831 | 0.111* | 0.79 |
C57 | 0.3916 (13) | 0.2614 (12) | 0.6256 (9) | 0.042 (4) | 0.21 |
H57 | 0.4224 | 0.3152 | 0.6594 | 0.050* | 0.21 |
Cl58 | 0.3341 (4) | 0.1600 (4) | 0.6821 (2) | 0.0535 (10) | 0.21 |
Cl59 | 0.2705 (4) | 0.3614 (4) | 0.5757 (2) | 0.0477 (9) | 0.21 |
Cl60 | 0.5222 (4) | 0.1928 (4) | 0.5536 (2) | 0.0592 (11) | 0.21 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn | 0.01465 (14) | 0.01548 (15) | 0.02500 (16) | −0.00249 (11) | −0.00051 (11) | 0.00135 (11) |
C1 | 0.0163 (11) | 0.0178 (11) | 0.0258 (13) | −0.0050 (10) | −0.0012 (10) | 0.0019 (10) |
C2 | 0.0200 (12) | 0.0214 (12) | 0.0247 (13) | −0.0062 (10) | 0.0022 (10) | 0.0038 (10) |
C3 | 0.0165 (12) | 0.0205 (12) | 0.0292 (13) | −0.0028 (10) | 0.0028 (10) | 0.0022 (10) |
C4 | 0.0141 (11) | 0.0182 (11) | 0.0255 (12) | −0.0039 (9) | 0.0003 (10) | 0.0003 (10) |
C5 | 0.0160 (11) | 0.0195 (12) | 0.0234 (12) | −0.0039 (10) | −0.0015 (9) | −0.0015 (10) |
C6 | 0.0156 (11) | 0.0165 (11) | 0.0257 (12) | −0.0016 (9) | −0.0023 (10) | −0.0008 (10) |
C7 | 0.0175 (12) | 0.0176 (12) | 0.0289 (13) | 0.0012 (10) | 0.0008 (10) | 0.0007 (10) |
C8 | 0.0208 (12) | 0.0166 (11) | 0.0308 (14) | −0.0028 (10) | −0.0036 (11) | 0.0049 (10) |
C9 | 0.0165 (11) | 0.0157 (11) | 0.0264 (13) | −0.0034 (9) | −0.0029 (10) | 0.0015 (10) |
C10 | 0.0188 (12) | 0.0186 (12) | 0.0230 (12) | −0.0050 (10) | −0.0028 (10) | 0.0028 (10) |
C11 | 0.0180 (12) | 0.0163 (11) | 0.0255 (13) | −0.0040 (10) | 0.0003 (10) | −0.0003 (10) |
C12 | 0.0201 (12) | 0.0202 (12) | 0.0289 (13) | −0.0060 (10) | 0.0010 (10) | 0.0030 (10) |
C13 | 0.0181 (12) | 0.0216 (12) | 0.0280 (13) | −0.0045 (10) | 0.0004 (10) | 0.0016 (10) |
C14 | 0.0150 (11) | 0.0187 (12) | 0.0239 (12) | −0.0031 (10) | 0.0007 (10) | −0.0013 (10) |
C15 | 0.0168 (11) | 0.0180 (11) | 0.0211 (12) | −0.0037 (9) | −0.0015 (9) | −0.0037 (10) |
C16 | 0.0137 (11) | 0.0184 (11) | 0.0223 (12) | −0.0030 (9) | −0.0023 (9) | −0.0005 (10) |
C17 | 0.0185 (12) | 0.0176 (11) | 0.0271 (13) | −0.0008 (10) | −0.0019 (10) | −0.0013 (10) |
C18 | 0.0210 (12) | 0.0148 (11) | 0.0295 (13) | −0.0027 (10) | −0.0037 (10) | 0.0016 (10) |
C19 | 0.0174 (11) | 0.0170 (11) | 0.0251 (12) | −0.0040 (10) | −0.0013 (10) | 0.0009 (10) |
C20 | 0.0199 (12) | 0.0148 (11) | 0.0272 (13) | −0.0036 (10) | −0.0038 (10) | 0.0028 (10) |
N21 | 0.0142 (9) | 0.0165 (10) | 0.0294 (11) | −0.0019 (8) | −0.0021 (8) | 0.0027 (9) |
N22 | 0.0153 (9) | 0.0172 (10) | 0.0250 (11) | −0.0018 (8) | −0.0001 (8) | 0.0034 (8) |
N23 | 0.0158 (10) | 0.0167 (10) | 0.0261 (11) | −0.0019 (8) | −0.0009 (8) | 0.0024 (8) |
N24 | 0.0152 (9) | 0.0180 (10) | 0.0237 (10) | −0.0050 (8) | 0.0005 (8) | −0.0001 (8) |
C25 | 0.0173 (12) | 0.0150 (11) | 0.0279 (13) | −0.0019 (10) | −0.0003 (10) | 0.0012 (10) |
C26 | 0.0198 (12) | 0.0228 (13) | 0.0299 (14) | −0.0042 (10) | 0.0003 (11) | 0.0002 (11) |
C27 | 0.0280 (14) | 0.0227 (13) | 0.0324 (14) | −0.0054 (11) | 0.0062 (12) | −0.0029 (11) |
C28 | 0.0167 (12) | 0.0227 (13) | 0.0467 (17) | 0.0000 (11) | 0.0057 (12) | 0.0039 (12) |
C29 | 0.0203 (13) | 0.0359 (15) | 0.0407 (16) | −0.0003 (12) | −0.0066 (12) | 0.0040 (13) |
C30 | 0.0212 (13) | 0.0290 (14) | 0.0290 (14) | −0.0033 (11) | −0.0014 (11) | 0.0012 (11) |
C31 | 0.0129 (11) | 0.0173 (11) | 0.0277 (13) | −0.0006 (9) | 0.0018 (10) | 0.0011 (10) |
C32 | 0.0272 (13) | 0.0254 (13) | 0.0295 (14) | −0.0073 (11) | −0.0093 (11) | 0.0065 (11) |
C33 | 0.0293 (14) | 0.0220 (13) | 0.0375 (15) | −0.0094 (11) | −0.0070 (12) | 0.0051 (11) |
C34 | 0.0212 (12) | 0.0204 (12) | 0.0338 (15) | −0.0005 (10) | 0.0059 (11) | 0.0096 (11) |
C35 | 0.0316 (14) | 0.0304 (14) | 0.0220 (13) | −0.0050 (12) | −0.0027 (11) | 0.0067 (11) |
C36 | 0.0315 (14) | 0.0263 (13) | 0.0261 (14) | −0.0082 (11) | −0.0021 (11) | 0.0025 (11) |
C37 | 0.0158 (11) | 0.0157 (11) | 0.0241 (12) | −0.0014 (9) | 0.0012 (10) | 0.0044 (10) |
C38 | 0.0236 (13) | 0.0263 (13) | 0.0341 (15) | −0.0033 (11) | −0.0023 (11) | −0.0055 (12) |
C39 | 0.0276 (14) | 0.0229 (13) | 0.0385 (16) | 0.0004 (11) | 0.0074 (12) | −0.0062 (12) |
C40 | 0.0188 (12) | 0.0235 (13) | 0.0386 (15) | 0.0017 (11) | 0.0045 (11) | 0.0119 (12) |
C41 | 0.0192 (13) | 0.0405 (16) | 0.0328 (15) | −0.0030 (12) | −0.0035 (11) | 0.0059 (13) |
C42 | 0.0190 (12) | 0.0331 (14) | 0.0234 (13) | −0.0022 (11) | 0.0000 (10) | −0.0016 (11) |
C43 | 0.0172 (12) | 0.0163 (12) | 0.0328 (14) | 0.0011 (10) | 0.0034 (10) | 0.0040 (11) |
C44 | 0.0332 (15) | 0.0280 (14) | 0.0349 (15) | −0.0076 (12) | −0.0037 (12) | 0.0074 (12) |
C45 | 0.0345 (15) | 0.0328 (15) | 0.0336 (15) | −0.0025 (13) | 0.0026 (13) | 0.0103 (13) |
C46 | 0.0311 (15) | 0.0199 (13) | 0.0472 (18) | −0.0013 (12) | 0.0107 (13) | 0.0062 (12) |
C47 | 0.0349 (15) | 0.0201 (13) | 0.0476 (18) | −0.0095 (12) | 0.0065 (13) | 0.0010 (12) |
C48 | 0.0287 (14) | 0.0216 (13) | 0.0378 (15) | −0.0063 (11) | 0.0005 (12) | 0.0024 (12) |
S49 | 0.0368 (4) | 0.0266 (3) | 0.0269 (3) | −0.0030 (3) | −0.0064 (3) | −0.0054 (3) |
O50 | 0.0315 (10) | 0.0225 (9) | 0.0325 (10) | −0.0035 (8) | −0.0085 (8) | −0.0024 (8) |
C51 | 0.0323 (15) | 0.0401 (16) | 0.0429 (17) | −0.0058 (13) | −0.0140 (13) | −0.0048 (14) |
C52 | 0.066 (2) | 0.0419 (18) | 0.0337 (17) | −0.0160 (17) | 0.0036 (16) | 0.0071 (14) |
S53 | 0.0415 (5) | 0.0297 (5) | 0.0306 (5) | −0.0114 (4) | −0.0052 (4) | −0.0009 (4) |
O54 | 0.065 (2) | 0.070 (2) | 0.0406 (16) | −0.0454 (17) | −0.0017 (14) | −0.0137 (14) |
C55 | 0.045 (2) | 0.049 (2) | 0.052 (3) | −0.029 (2) | 0.002 (2) | −0.004 (2) |
C56 | 0.058 (3) | 0.050 (3) | 0.098 (4) | −0.001 (2) | 0.022 (3) | −0.030 (3) |
C57 | 0.041 (8) | 0.034 (7) | 0.055 (9) | −0.001 (6) | −0.033 (7) | −0.001 (7) |
Cl58 | 0.057 (2) | 0.054 (2) | 0.063 (3) | −0.0330 (19) | −0.023 (2) | 0.0221 (19) |
Cl59 | 0.051 (2) | 0.053 (2) | 0.046 (2) | −0.0176 (18) | −0.0210 (17) | 0.0090 (17) |
Cl60 | 0.063 (3) | 0.059 (2) | 0.042 (2) | 0.006 (2) | 0.0003 (19) | −0.0060 (19) |
Zn—N23 | 2.063 (2) | C31—C32 | 1.390 (3) |
Zn—N22 | 2.0632 (19) | C31—C36 | 1.391 (4) |
Zn—N21 | 2.072 (2) | C32—C33 | 1.390 (4) |
Zn—N24 | 2.0753 (19) | C32—H32 | 0.9500 |
Zn—O50 | 2.1193 (17) | C33—C34 | 1.384 (4) |
C1—N21 | 1.371 (3) | C33—H33 | 0.9500 |
C1—C20 | 1.403 (3) | C34—C35 | 1.379 (4) |
C1—C2 | 1.442 (3) | C34—H34 | 0.9500 |
C2—C3 | 1.355 (3) | C35—C36 | 1.390 (4) |
C2—H2 | 0.9500 | C35—H35 | 0.9500 |
C3—C4 | 1.443 (3) | C36—H36 | 0.9500 |
C3—H3 | 0.9500 | C37—C42 | 1.384 (3) |
C4—N21 | 1.379 (3) | C37—C38 | 1.387 (3) |
C4—C5 | 1.405 (3) | C38—C39 | 1.389 (4) |
C5—C6 | 1.408 (3) | C38—H38 | 0.9500 |
C5—C25 | 1.494 (3) | C39—C40 | 1.381 (4) |
C6—N22 | 1.373 (3) | C39—H39 | 0.9500 |
C6—C7 | 1.447 (3) | C40—C41 | 1.382 (4) |
C7—C8 | 1.346 (3) | C40—H40 | 0.9500 |
C7—H7 | 0.9500 | C41—C42 | 1.393 (3) |
C8—C9 | 1.449 (3) | C41—H41 | 0.9500 |
C8—H8 | 0.9500 | C42—H42 | 0.9500 |
C9—N22 | 1.375 (3) | C43—C44 | 1.386 (4) |
C9—C10 | 1.403 (3) | C43—C48 | 1.395 (4) |
C10—C11 | 1.404 (3) | C44—C45 | 1.401 (4) |
C10—C31 | 1.504 (3) | C44—H44 | 0.9500 |
C11—N23 | 1.368 (3) | C45—C46 | 1.384 (4) |
C11—C12 | 1.449 (3) | C45—H45 | 0.9500 |
C12—C13 | 1.358 (3) | C46—C47 | 1.369 (4) |
C12—H12 | 0.9500 | C46—H46 | 0.9500 |
C13—C14 | 1.441 (3) | C47—C48 | 1.395 (4) |
C13—H13 | 0.9500 | C47—H47 | 0.9500 |
C14—N23 | 1.378 (3) | C48—H48 | 0.9500 |
C14—C15 | 1.403 (3) | S49—O50 | 1.5051 (19) |
C15—C16 | 1.408 (3) | S49—C51 | 1.782 (3) |
C15—C37 | 1.505 (3) | S49—C52 | 1.794 (3) |
C16—N24 | 1.379 (3) | C51—H51A | 0.9800 |
C16—C17 | 1.443 (3) | C51—H51B | 0.9800 |
C17—C18 | 1.349 (3) | C51—H51C | 0.9800 |
C17—H17 | 0.9500 | C52—H52A | 0.9800 |
C18—C19 | 1.441 (3) | C52—H52B | 0.9800 |
C18—H18 | 0.9500 | C52—H52C | 0.9800 |
C19—N24 | 1.378 (3) | S53—O54 | 1.482 (3) |
C19—C20 | 1.407 (3) | S53—C56 | 1.763 (4) |
C20—C43 | 1.500 (3) | S53—C55 | 1.796 (4) |
C25—C26 | 1.391 (3) | C55—H55A | 0.9800 |
C25—C30 | 1.391 (4) | C55—H55B | 0.9800 |
C26—C27 | 1.388 (3) | C55—H55C | 0.9800 |
C26—H26 | 0.9500 | C56—H56A | 0.9800 |
C27—C28 | 1.382 (4) | C56—H56B | 0.9800 |
C27—H27 | 0.9500 | C56—H56C | 0.9800 |
C28—C29 | 1.386 (4) | C57—Cl58 | 1.651 (16) |
C28—H28 | 0.9500 | C57—Cl60 | 1.783 (16) |
C29—C30 | 1.392 (3) | C57—Cl59 | 1.805 (13) |
C29—H29 | 0.9500 | C57—H57 | 1.0000 |
C30—H30 | 0.9500 | ||
N23—Zn—N22 | 89.07 (8) | C26—C27—H27 | 119.9 |
N23—Zn—N21 | 163.99 (8) | C27—C28—C29 | 119.5 (2) |
N22—Zn—N21 | 88.72 (8) | C27—C28—H28 | 120.3 |
N23—Zn—N24 | 88.60 (7) | C29—C28—H28 | 120.3 |
N22—Zn—N24 | 160.77 (8) | C28—C29—C30 | 120.1 (3) |
N21—Zn—N24 | 88.28 (7) | C28—C29—H29 | 120.0 |
N23—Zn—O50 | 97.37 (7) | C30—C29—H29 | 120.0 |
N22—Zn—O50 | 93.62 (7) | C29—C30—C25 | 120.9 (2) |
N21—Zn—O50 | 98.59 (8) | C29—C30—H30 | 119.5 |
N24—Zn—O50 | 105.61 (7) | C25—C30—H30 | 119.5 |
N21—C1—C20 | 125.7 (2) | C32—C31—C36 | 118.5 (2) |
N21—C1—C2 | 110.0 (2) | C32—C31—C10 | 120.5 (2) |
C20—C1—C2 | 124.3 (2) | C36—C31—C10 | 121.0 (2) |
C3—C2—C1 | 106.7 (2) | C33—C32—C31 | 120.7 (2) |
C3—C2—H2 | 126.6 | C33—C32—H32 | 119.7 |
C1—C2—H2 | 126.6 | C31—C32—H32 | 119.7 |
C2—C3—C4 | 107.5 (2) | C34—C33—C32 | 120.2 (2) |
C2—C3—H3 | 126.3 | C34—C33—H33 | 119.9 |
C4—C3—H3 | 126.3 | C32—C33—H33 | 119.9 |
N21—C4—C5 | 125.4 (2) | C35—C34—C33 | 119.7 (2) |
N21—C4—C3 | 109.25 (19) | C35—C34—H34 | 120.2 |
C5—C4—C3 | 125.3 (2) | C33—C34—H34 | 120.2 |
C4—C5—C6 | 125.4 (2) | C34—C35—C36 | 120.3 (2) |
C4—C5—C25 | 117.6 (2) | C34—C35—H35 | 119.9 |
C6—C5—C25 | 117.0 (2) | C36—C35—H35 | 119.9 |
N22—C6—C5 | 125.5 (2) | C35—C36—C31 | 120.7 (2) |
N22—C6—C7 | 109.3 (2) | C35—C36—H36 | 119.7 |
C5—C6—C7 | 125.2 (2) | C31—C36—H36 | 119.7 |
C8—C7—C6 | 107.5 (2) | C42—C37—C38 | 118.9 (2) |
C8—C7—H7 | 126.3 | C42—C37—C15 | 119.9 (2) |
C6—C7—H7 | 126.3 | C38—C37—C15 | 121.2 (2) |
C7—C8—C9 | 107.1 (2) | C37—C38—C39 | 120.5 (2) |
C7—C8—H8 | 126.4 | C37—C38—H38 | 119.7 |
C9—C8—H8 | 126.4 | C39—C38—H38 | 119.7 |
N22—C9—C10 | 126.1 (2) | C40—C39—C38 | 120.3 (2) |
N22—C9—C8 | 109.4 (2) | C40—C39—H39 | 119.8 |
C10—C9—C8 | 124.6 (2) | C38—C39—H39 | 119.8 |
C9—C10—C11 | 125.3 (2) | C39—C40—C41 | 119.6 (2) |
C9—C10—C31 | 117.4 (2) | C39—C40—H40 | 120.2 |
C11—C10—C31 | 117.3 (2) | C41—C40—H40 | 120.2 |
N23—C11—C10 | 125.5 (2) | C40—C41—C42 | 120.0 (3) |
N23—C11—C12 | 109.9 (2) | C40—C41—H41 | 120.0 |
C10—C11—C12 | 124.6 (2) | C42—C41—H41 | 120.0 |
C13—C12—C11 | 106.8 (2) | C37—C42—C41 | 120.7 (2) |
C13—C12—H12 | 126.6 | C37—C42—H42 | 119.7 |
C11—C12—H12 | 126.6 | C41—C42—H42 | 119.7 |
C12—C13—C14 | 107.1 (2) | C44—C43—C48 | 118.6 (2) |
C12—C13—H13 | 126.5 | C44—C43—C20 | 121.0 (2) |
C14—C13—H13 | 126.5 | C48—C43—C20 | 120.4 (2) |
N23—C14—C15 | 125.4 (2) | C43—C44—C45 | 120.5 (3) |
N23—C14—C13 | 109.8 (2) | C43—C44—H44 | 119.8 |
C15—C14—C13 | 124.7 (2) | C45—C44—H44 | 119.8 |
C14—C15—C16 | 125.5 (2) | C46—C45—C44 | 119.7 (3) |
C14—C15—C37 | 118.1 (2) | C46—C45—H45 | 120.1 |
C16—C15—C37 | 116.3 (2) | C44—C45—H45 | 120.1 |
N24—C16—C15 | 125.3 (2) | C47—C46—C45 | 120.6 (3) |
N24—C16—C17 | 109.6 (2) | C47—C46—H46 | 119.7 |
C15—C16—C17 | 125.0 (2) | C45—C46—H46 | 119.7 |
C18—C17—C16 | 107.2 (2) | C46—C47—C48 | 119.7 (3) |
C18—C17—H17 | 126.4 | C46—C47—H47 | 120.1 |
C16—C17—H17 | 126.4 | C48—C47—H47 | 120.1 |
C17—C18—C19 | 107.3 (2) | C43—C48—C47 | 120.8 (3) |
C17—C18—H18 | 126.3 | C43—C48—H48 | 119.6 |
C19—C18—H18 | 126.3 | C47—C48—H48 | 119.6 |
N24—C19—C20 | 125.4 (2) | O50—S49—C51 | 107.09 (12) |
N24—C19—C18 | 109.7 (2) | O50—S49—C52 | 105.97 (14) |
C20—C19—C18 | 124.9 (2) | C51—S49—C52 | 98.02 (15) |
C1—C20—C19 | 125.3 (2) | S49—O50—Zn | 135.80 (10) |
C1—C20—C43 | 117.5 (2) | S49—C51—H51A | 109.5 |
C19—C20—C43 | 117.2 (2) | S49—C51—H51B | 109.5 |
C1—N21—C4 | 106.51 (19) | H51A—C51—H51B | 109.5 |
C1—N21—Zn | 126.74 (15) | S49—C51—H51C | 109.5 |
C4—N21—Zn | 126.18 (15) | H51A—C51—H51C | 109.5 |
C6—N22—C9 | 106.79 (18) | H51B—C51—H51C | 109.5 |
C6—N22—Zn | 126.73 (16) | S49—C52—H52A | 109.5 |
C9—N22—Zn | 125.55 (15) | S49—C52—H52B | 109.5 |
C11—N23—C14 | 106.38 (19) | H52A—C52—H52B | 109.5 |
C11—N23—Zn | 126.47 (15) | S49—C52—H52C | 109.5 |
C14—N23—Zn | 126.62 (15) | H52A—C52—H52C | 109.5 |
C19—N24—C16 | 106.19 (18) | H52B—C52—H52C | 109.5 |
C19—N24—Zn | 126.86 (15) | O54—S53—C56 | 106.7 (2) |
C16—N24—Zn | 126.44 (15) | O54—S53—C55 | 106.30 (18) |
C26—C25—C30 | 118.2 (2) | C56—S53—C55 | 97.6 (2) |
C26—C25—C5 | 121.7 (2) | Cl58—C57—Cl60 | 114.3 (8) |
C30—C25—C5 | 120.1 (2) | Cl58—C57—Cl59 | 111.9 (8) |
C27—C26—C25 | 121.0 (2) | Cl60—C57—Cl59 | 107.1 (8) |
C27—C26—H26 | 119.5 | Cl58—C57—H57 | 107.8 |
C25—C26—H26 | 119.5 | Cl60—C57—H57 | 107.7 |
C28—C27—C26 | 120.3 (2) | Cl59—C57—H57 | 107.8 |
C28—C27—H27 | 119.9 |
D—H···A | D—H | H···A | D···A | D—H···A |
C34—H34···Cg1i | 0.95 | 2.66 | 3.582 (3) | 163 |
C28—H28···Cg2ii | 0.95 | 2.78 | 3.705 (3) | 165 |
C40—H40···Cg3iii | 0.95 | 2.77 | 3.702 (3) | 167 |
Symmetry codes: (i) −x+1, −y, −z; (ii) x−1, y+1, z; (iii) x+1, y−1, z. |