Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806034064/wn2064sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806034064/wn2064Isup2.hkl |
CCDC reference: 621528
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 (Macrae et al., 2006); software used to prepare material for publication: SHELXL97.
[Zn(C44H28N4)(C4H9NO)] | Z = 2 |
Mr = 765.20 | F(000) = 796 |
Triclinic, P1 | Dx = 1.396 Mg m−3 |
a = 10.5914 (1) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 11.9472 (1) Å | Cell parameters from 6755 reflections |
c = 14.7234 (3) Å | θ = 2.2–28.2° |
α = 85.2552 (6)° | µ = 0.72 mm−1 |
β = 80.3160 (6)° | T = 110 K |
γ = 83.4235 (5)° | Prism, red |
V = 1820.60 (4) Å3 | 0.35 × 0.25 × 0.20 mm |
Nonius KappaCCD diffractometer | 7524 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.029 |
Graphite monochromator | θmax = 28.2°, θmin = 2.2° |
Detector resolution: 12.8 pixels mm-1 | h = −13→13 |
φ and ω scans | k = −15→15 |
20517 measured reflections | l = −18→19 |
8687 independent 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)] = 0.036 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.096 | H-atom parameters constrained |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0468P)2 + 0.9708P] where P = (Fo2 + 2Fc2)/3 |
8687 reflections | (Δ/σ)max = 0.089 |
548 parameters | Δρmax = 0.43 e Å−3 |
0 restraints | Δρmin = −0.63 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Zn | 0.330465 (17) | 0.363087 (14) | 0.269205 (12) | 0.01412 (6) | |
C1 | 0.16111 (15) | 0.59130 (13) | 0.28207 (11) | 0.0152 (3) | |
C2 | 0.11454 (16) | 0.67990 (13) | 0.34365 (11) | 0.0184 (3) | |
H2 | 0.0666 | 0.7494 | 0.3293 | 0.022* | |
C3 | 0.15194 (16) | 0.64557 (13) | 0.42600 (12) | 0.0183 (3) | |
H3 | 0.1354 | 0.6866 | 0.4801 | 0.022* | |
C4 | 0.22199 (15) | 0.53456 (13) | 0.41600 (11) | 0.0148 (3) | |
C5 | 0.27585 (15) | 0.46903 (13) | 0.48692 (11) | 0.0151 (3) | |
C6 | 0.36170 (15) | 0.37004 (13) | 0.47273 (11) | 0.0155 (3) | |
C7 | 0.42164 (16) | 0.30316 (14) | 0.54368 (11) | 0.0182 (3) | |
H7 | 0.4028 | 0.3122 | 0.6082 | 0.022* | |
C8 | 0.50952 (17) | 0.22544 (14) | 0.50054 (11) | 0.0195 (3) | |
H8 | 0.5656 | 0.1709 | 0.5290 | 0.023* | |
C9 | 0.50204 (16) | 0.24089 (13) | 0.40326 (11) | 0.0164 (3) | |
C10 | 0.58137 (16) | 0.17914 (13) | 0.33500 (11) | 0.0157 (3) | |
C11 | 0.57193 (15) | 0.18891 (13) | 0.24065 (11) | 0.0148 (3) | |
C12 | 0.66098 (16) | 0.13063 (13) | 0.17004 (11) | 0.0169 (3) | |
H12 | 0.7350 | 0.0807 | 0.1790 | 0.020* | |
C13 | 0.61850 (16) | 0.16094 (13) | 0.08861 (11) | 0.0166 (3) | |
H13 | 0.6567 | 0.1356 | 0.0298 | 0.020* | |
C14 | 0.50376 (16) | 0.23935 (13) | 0.10844 (11) | 0.0155 (3) | |
C15 | 0.43221 (16) | 0.29251 (13) | 0.04176 (11) | 0.0160 (3) | |
C16 | 0.33089 (16) | 0.37890 (13) | 0.05889 (11) | 0.0169 (3) | |
C17 | 0.25126 (17) | 0.42880 (14) | −0.00783 (12) | 0.0195 (3) | |
H17 | 0.2552 | 0.4071 | −0.0690 | 0.023* | |
C18 | 0.17010 (17) | 0.51228 (14) | 0.03360 (12) | 0.0194 (3) | |
H18 | 0.1063 | 0.5602 | 0.0069 | 0.023* | |
C19 | 0.19868 (16) | 0.51482 (13) | 0.12603 (11) | 0.0160 (3) | |
C20 | 0.14103 (15) | 0.59397 (13) | 0.18982 (11) | 0.0157 (3) | |
N21 | 0.22833 (13) | 0.50468 (11) | 0.32705 (9) | 0.0146 (3) | |
N22 | 0.40911 (13) | 0.32768 (11) | 0.38854 (9) | 0.0154 (3) | |
N23 | 0.47833 (13) | 0.25502 (11) | 0.20114 (9) | 0.0156 (3) | |
N24 | 0.29404 (13) | 0.43041 (11) | 0.14056 (9) | 0.0158 (3) | |
C25 | 0.24312 (16) | 0.50976 (13) | 0.58214 (11) | 0.0154 (3) | |
C26 | 0.11455 (16) | 0.53574 (13) | 0.62207 (12) | 0.0175 (3) | |
H26 | 0.0477 | 0.5262 | 0.5885 | 0.021* | |
C27 | 0.08329 (17) | 0.57520 (14) | 0.71000 (12) | 0.0201 (3) | |
H27 | −0.0043 | 0.5946 | 0.7354 | 0.024* | |
C28 | 0.18007 (18) | 0.58648 (14) | 0.76106 (12) | 0.0208 (3) | |
H28 | 0.1587 | 0.6115 | 0.8218 | 0.025* | |
C29 | 0.30795 (17) | 0.56083 (14) | 0.72249 (12) | 0.0205 (3) | |
H29 | 0.3743 | 0.5681 | 0.7571 | 0.025* | |
C30 | 0.33939 (16) | 0.52448 (13) | 0.63345 (12) | 0.0178 (3) | |
H30 | 0.4273 | 0.5094 | 0.6070 | 0.021* | |
C31 | 0.69242 (16) | 0.10220 (14) | 0.36318 (11) | 0.0166 (3) | |
C32 | 0.69398 (18) | −0.01479 (15) | 0.36781 (12) | 0.0226 (4) | |
H32 | 0.6217 | −0.0479 | 0.3556 | 0.027* | |
C33 | 0.80153 (19) | −0.08372 (15) | 0.39037 (13) | 0.0271 (4) | |
H33 | 0.8022 | −0.1635 | 0.3933 | 0.033* | |
C34 | 0.90710 (18) | −0.03593 (16) | 0.40840 (12) | 0.0263 (4) | |
H34 | 0.9803 | −0.0828 | 0.4235 | 0.032* | |
C35 | 0.90556 (18) | 0.08062 (16) | 0.40431 (13) | 0.0249 (4) | |
H35 | 0.9780 | 0.1135 | 0.4165 | 0.030* | |
C36 | 0.79871 (17) | 0.14954 (15) | 0.38247 (12) | 0.0207 (3) | |
H36 | 0.7979 | 0.2293 | 0.3806 | 0.025* | |
C37 | 0.47008 (15) | 0.25915 (13) | −0.05559 (11) | 0.0164 (3) | |
C38 | 0.46532 (16) | 0.14839 (14) | −0.07803 (12) | 0.0183 (3) | |
H38 | 0.4380 | 0.0932 | −0.0308 | 0.022* | |
C39 | 0.50016 (17) | 0.11815 (15) | −0.16874 (12) | 0.0211 (3) | |
H39 | 0.4977 | 0.0425 | −0.1832 | 0.025* | |
C40 | 0.53855 (17) | 0.19904 (15) | −0.23825 (12) | 0.0217 (3) | |
H40 | 0.5609 | 0.1789 | −0.3004 | 0.026* | |
C41 | 0.54425 (17) | 0.30902 (15) | −0.21692 (12) | 0.0207 (3) | |
H41 | 0.5712 | 0.3640 | −0.2644 | 0.025* | |
C42 | 0.51063 (16) | 0.33891 (14) | −0.12624 (12) | 0.0194 (3) | |
H42 | 0.5152 | 0.4143 | −0.1120 | 0.023* | |
C43 | 0.05260 (16) | 0.68961 (13) | 0.15643 (11) | 0.0171 (3) | |
C44 | 0.09793 (18) | 0.76050 (14) | 0.08087 (12) | 0.0226 (4) | |
H44 | 0.1850 | 0.7484 | 0.0517 | 0.027* | |
C45 | 0.0168 (2) | 0.84891 (15) | 0.04772 (13) | 0.0281 (4) | |
H45 | 0.0489 | 0.8972 | −0.0034 | 0.034* | |
C46 | −0.1108 (2) | 0.86654 (15) | 0.08925 (13) | 0.0283 (4) | |
H46 | −0.1665 | 0.9260 | 0.0660 | 0.034* | |
C47 | −0.15661 (18) | 0.79718 (16) | 0.16464 (13) | 0.0251 (4) | |
H47 | −0.2437 | 0.8098 | 0.1937 | 0.030* | |
C48 | −0.07552 (17) | 0.70899 (14) | 0.19808 (12) | 0.0210 (3) | |
H48 | −0.1078 | 0.6616 | 0.2498 | 0.025* | |
O49 | 0.18926 (12) | 0.24833 (10) | 0.29374 (9) | 0.0218 (3) | |
C50 | 0.1695 (3) | 0.1727 (3) | 0.2443 (2) | 0.0193 (8) | 0.502 (4) |
C51 | 0.1061 (4) | 0.2021 (3) | 0.1583 (3) | 0.0287 (9) | 0.502 (4) |
H51A | 0.0223 | 0.1720 | 0.1678 | 0.043* | 0.502 (4) |
H51B | 0.1614 | 0.1689 | 0.1049 | 0.043* | 0.502 (4) |
H51C | 0.0940 | 0.2843 | 0.1470 | 0.043* | 0.502 (4) |
N52 | 0.2004 (3) | 0.0636 (2) | 0.2681 (2) | 0.0232 (8) | 0.502 (4) |
C53 | 0.1636 (4) | −0.0193 (3) | 0.2057 (3) | 0.0343 (10) | 0.502 (4) |
H53A | 0.0699 | −0.0116 | 0.2090 | 0.051* | 0.502 (4) |
H53B | 0.1931 | −0.0966 | 0.2262 | 0.051* | 0.502 (4) |
H53C | 0.2043 | −0.0027 | 0.1419 | 0.051* | 0.502 (4) |
C54 | 0.2625 (4) | 0.0344 (3) | 0.3504 (3) | 0.0279 (9) | 0.502 (4) |
H54A | 0.3562 | 0.0304 | 0.3323 | 0.042* | 0.502 (4) |
H54B | 0.2386 | −0.0390 | 0.3786 | 0.042* | 0.502 (4) |
H54C | 0.2341 | 0.0923 | 0.3949 | 0.042* | 0.502 (4) |
C50' | 0.2031 (3) | 0.1436 (3) | 0.2883 (2) | 0.0202 (8) | 0.498 (4) |
C51' | 0.2748 (4) | 0.0682 (3) | 0.3527 (3) | 0.0257 (9) | 0.498 (4) |
H51D | 0.3511 | 0.0285 | 0.3175 | 0.039* | 0.498 (4) |
H51E | 0.2189 | 0.0130 | 0.3857 | 0.039* | 0.498 (4) |
H51F | 0.3013 | 0.1136 | 0.3973 | 0.039* | 0.498 (4) |
N52' | 0.1543 (3) | 0.0998 (3) | 0.2241 (2) | 0.0273 (8) | 0.498 (4) |
C53' | 0.1655 (4) | −0.0291 (3) | 0.2227 (3) | 0.0293 (9) | 0.498 (4) |
H53D | 0.2066 | −0.0633 | 0.2746 | 0.044* | 0.498 (4) |
H53E | 0.2175 | −0.0524 | 0.1645 | 0.044* | 0.498 (4) |
H53F | 0.0794 | −0.0540 | 0.2281 | 0.044* | 0.498 (4) |
C54' | 0.0853 (4) | 0.1738 (4) | 0.1615 (3) | 0.0365 (10) | 0.498 (4) |
H54D | 0.1067 | 0.2513 | 0.1628 | 0.055* | 0.498 (4) |
H54E | −0.0075 | 0.1714 | 0.1808 | 0.055* | 0.498 (4) |
H54F | 0.1103 | 0.1488 | 0.0987 | 0.055* | 0.498 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn | 0.01512 (11) | 0.01297 (10) | 0.01418 (10) | 0.00123 (7) | −0.00358 (7) | −0.00154 (7) |
C1 | 0.0137 (7) | 0.0144 (7) | 0.0171 (8) | −0.0005 (6) | −0.0024 (6) | −0.0006 (6) |
C2 | 0.0213 (8) | 0.0133 (7) | 0.0200 (8) | 0.0027 (6) | −0.0043 (7) | −0.0020 (6) |
C3 | 0.0225 (9) | 0.0150 (7) | 0.0176 (8) | 0.0019 (6) | −0.0046 (6) | −0.0044 (6) |
C4 | 0.0133 (7) | 0.0145 (7) | 0.0169 (8) | −0.0009 (6) | −0.0025 (6) | −0.0027 (6) |
C5 | 0.0153 (8) | 0.0150 (7) | 0.0151 (7) | −0.0017 (6) | −0.0021 (6) | −0.0021 (6) |
C6 | 0.0163 (8) | 0.0155 (7) | 0.0145 (7) | −0.0010 (6) | −0.0027 (6) | 0.0002 (6) |
C7 | 0.0217 (8) | 0.0187 (8) | 0.0137 (7) | 0.0016 (6) | −0.0042 (6) | −0.0004 (6) |
C8 | 0.0248 (9) | 0.0175 (8) | 0.0153 (8) | 0.0030 (6) | −0.0054 (7) | 0.0010 (6) |
C9 | 0.0182 (8) | 0.0147 (7) | 0.0162 (8) | 0.0009 (6) | −0.0052 (6) | 0.0009 (6) |
C10 | 0.0162 (8) | 0.0135 (7) | 0.0177 (8) | −0.0003 (6) | −0.0048 (6) | 0.0006 (6) |
C11 | 0.0146 (8) | 0.0125 (7) | 0.0167 (8) | 0.0005 (6) | −0.0020 (6) | −0.0016 (6) |
C12 | 0.0157 (8) | 0.0165 (7) | 0.0176 (8) | 0.0023 (6) | −0.0022 (6) | −0.0018 (6) |
C13 | 0.0166 (8) | 0.0166 (7) | 0.0151 (8) | 0.0010 (6) | −0.0002 (6) | −0.0014 (6) |
C14 | 0.0165 (8) | 0.0145 (7) | 0.0149 (7) | −0.0004 (6) | −0.0017 (6) | −0.0013 (6) |
C15 | 0.0184 (8) | 0.0156 (7) | 0.0143 (7) | −0.0004 (6) | −0.0032 (6) | −0.0021 (6) |
C16 | 0.0195 (8) | 0.0159 (7) | 0.0157 (8) | 0.0006 (6) | −0.0052 (6) | −0.0020 (6) |
C17 | 0.0229 (9) | 0.0210 (8) | 0.0148 (8) | 0.0035 (6) | −0.0062 (6) | −0.0029 (6) |
C18 | 0.0218 (8) | 0.0197 (8) | 0.0166 (8) | 0.0039 (6) | −0.0074 (6) | −0.0005 (6) |
C19 | 0.0165 (8) | 0.0152 (7) | 0.0159 (8) | 0.0017 (6) | −0.0040 (6) | 0.0003 (6) |
C20 | 0.0148 (8) | 0.0139 (7) | 0.0179 (8) | −0.0005 (6) | −0.0030 (6) | 0.0009 (6) |
N21 | 0.0162 (7) | 0.0132 (6) | 0.0146 (6) | 0.0008 (5) | −0.0041 (5) | −0.0016 (5) |
N22 | 0.0166 (7) | 0.0144 (6) | 0.0150 (6) | 0.0014 (5) | −0.0034 (5) | −0.0021 (5) |
N23 | 0.0160 (7) | 0.0156 (6) | 0.0145 (6) | 0.0024 (5) | −0.0035 (5) | −0.0009 (5) |
N24 | 0.0168 (7) | 0.0155 (6) | 0.0145 (6) | 0.0025 (5) | −0.0033 (5) | −0.0014 (5) |
C25 | 0.0180 (8) | 0.0125 (7) | 0.0156 (8) | −0.0015 (6) | −0.0020 (6) | −0.0006 (6) |
C26 | 0.0162 (8) | 0.0165 (7) | 0.0196 (8) | −0.0019 (6) | −0.0028 (6) | −0.0011 (6) |
C27 | 0.0209 (9) | 0.0175 (8) | 0.0199 (8) | −0.0013 (6) | 0.0023 (7) | −0.0015 (6) |
C28 | 0.0286 (9) | 0.0184 (8) | 0.0147 (8) | −0.0022 (7) | −0.0012 (7) | −0.0024 (6) |
C29 | 0.0249 (9) | 0.0182 (8) | 0.0198 (8) | −0.0022 (6) | −0.0084 (7) | −0.0004 (6) |
C30 | 0.0177 (8) | 0.0169 (7) | 0.0189 (8) | −0.0002 (6) | −0.0037 (6) | −0.0012 (6) |
C31 | 0.0180 (8) | 0.0183 (8) | 0.0123 (7) | 0.0037 (6) | −0.0030 (6) | −0.0002 (6) |
C32 | 0.0244 (9) | 0.0198 (8) | 0.0242 (9) | 0.0026 (7) | −0.0094 (7) | −0.0017 (7) |
C33 | 0.0343 (11) | 0.0194 (8) | 0.0271 (10) | 0.0091 (7) | −0.0109 (8) | −0.0031 (7) |
C34 | 0.0235 (9) | 0.0333 (10) | 0.0199 (9) | 0.0120 (7) | −0.0067 (7) | −0.0024 (7) |
C35 | 0.0194 (9) | 0.0347 (10) | 0.0206 (9) | 0.0025 (7) | −0.0057 (7) | −0.0045 (7) |
C36 | 0.0228 (9) | 0.0219 (8) | 0.0174 (8) | −0.0004 (6) | −0.0051 (7) | −0.0001 (6) |
C37 | 0.0145 (8) | 0.0181 (8) | 0.0163 (8) | 0.0023 (6) | −0.0040 (6) | −0.0019 (6) |
C38 | 0.0182 (8) | 0.0176 (8) | 0.0188 (8) | −0.0003 (6) | −0.0028 (6) | −0.0013 (6) |
C39 | 0.0213 (9) | 0.0204 (8) | 0.0220 (9) | 0.0002 (6) | −0.0038 (7) | −0.0059 (7) |
C40 | 0.0205 (9) | 0.0294 (9) | 0.0146 (8) | 0.0028 (7) | −0.0034 (6) | −0.0045 (7) |
C41 | 0.0191 (8) | 0.0239 (8) | 0.0182 (8) | −0.0008 (6) | −0.0028 (6) | 0.0022 (7) |
C42 | 0.0207 (8) | 0.0175 (8) | 0.0201 (8) | −0.0004 (6) | −0.0046 (7) | −0.0012 (6) |
C43 | 0.0190 (8) | 0.0148 (7) | 0.0173 (8) | 0.0027 (6) | −0.0053 (6) | −0.0018 (6) |
C44 | 0.0241 (9) | 0.0192 (8) | 0.0228 (9) | 0.0025 (7) | −0.0026 (7) | 0.0003 (7) |
C45 | 0.0379 (11) | 0.0202 (9) | 0.0235 (9) | 0.0038 (7) | −0.0055 (8) | 0.0057 (7) |
C46 | 0.0369 (11) | 0.0208 (9) | 0.0264 (9) | 0.0125 (7) | −0.0131 (8) | −0.0014 (7) |
C47 | 0.0221 (9) | 0.0282 (9) | 0.0240 (9) | 0.0093 (7) | −0.0068 (7) | −0.0056 (7) |
C48 | 0.0229 (9) | 0.0206 (8) | 0.0183 (8) | 0.0030 (6) | −0.0040 (7) | −0.0008 (6) |
O49 | 0.0205 (6) | 0.0196 (6) | 0.0260 (6) | −0.0048 (5) | −0.0018 (5) | −0.0046 (5) |
C50 | 0.0171 (17) | 0.0206 (16) | 0.0198 (17) | −0.0066 (12) | 0.0025 (13) | −0.0045 (13) |
C51 | 0.031 (2) | 0.029 (2) | 0.028 (2) | −0.0059 (15) | −0.0064 (16) | −0.0035 (15) |
N52 | 0.0222 (16) | 0.0163 (14) | 0.0313 (17) | −0.0011 (11) | −0.0039 (13) | −0.0053 (12) |
C53 | 0.037 (2) | 0.028 (2) | 0.041 (2) | −0.0091 (16) | −0.0048 (18) | −0.0169 (17) |
C54 | 0.030 (2) | 0.0213 (18) | 0.031 (2) | 0.0038 (14) | −0.0071 (16) | 0.0016 (15) |
C50' | 0.0173 (17) | 0.0223 (17) | 0.0200 (17) | −0.0044 (12) | 0.0013 (13) | −0.0014 (13) |
C51' | 0.0241 (19) | 0.0193 (17) | 0.033 (2) | −0.0019 (13) | −0.0048 (15) | 0.0018 (14) |
N52' | 0.0249 (17) | 0.0257 (16) | 0.0329 (18) | −0.0025 (12) | −0.0043 (13) | −0.0127 (13) |
C53' | 0.039 (2) | 0.0179 (17) | 0.032 (2) | −0.0034 (15) | −0.0024 (17) | −0.0117 (15) |
C54' | 0.038 (2) | 0.046 (3) | 0.027 (2) | −0.0057 (19) | −0.0105 (18) | −0.0006 (18) |
Zn—N22 | 2.0612 (14) | C32—H32 | 0.9500 |
Zn—N21 | 2.0656 (13) | C33—C34 | 1.385 (3) |
Zn—N24 | 2.0751 (13) | C33—H33 | 0.9500 |
Zn—N23 | 2.0849 (14) | C34—C35 | 1.387 (3) |
Zn—O49 | 2.1102 (12) | C34—H34 | 0.9500 |
C1—N21 | 1.376 (2) | C35—C36 | 1.388 (2) |
C1—C20 | 1.407 (2) | C35—H35 | 0.9500 |
C1—C2 | 1.440 (2) | C36—H36 | 0.9500 |
C2—C3 | 1.355 (2) | C37—C42 | 1.398 (2) |
C2—H2 | 0.9500 | C37—C38 | 1.399 (2) |
C3—C4 | 1.450 (2) | C38—C39 | 1.391 (2) |
C3—H3 | 0.9500 | C38—H38 | 0.9500 |
C4—N21 | 1.375 (2) | C39—C40 | 1.390 (2) |
C4—C5 | 1.411 (2) | C39—H39 | 0.9500 |
C5—C6 | 1.414 (2) | C40—C41 | 1.386 (3) |
C5—C25 | 1.494 (2) | C40—H40 | 0.9500 |
C6—N22 | 1.372 (2) | C41—C42 | 1.388 (2) |
C6—C7 | 1.450 (2) | C41—H41 | 0.9500 |
C7—C8 | 1.354 (2) | C42—H42 | 0.9500 |
C7—H7 | 0.9500 | C43—C48 | 1.394 (2) |
C8—C9 | 1.443 (2) | C43—C44 | 1.394 (2) |
C8—H8 | 0.9500 | C44—C45 | 1.393 (2) |
C9—N22 | 1.375 (2) | C44—H44 | 0.9500 |
C9—C10 | 1.399 (2) | C45—C46 | 1.386 (3) |
C10—C11 | 1.404 (2) | C45—H45 | 0.9500 |
C10—C31 | 1.501 (2) | C46—C47 | 1.383 (3) |
C11—N23 | 1.372 (2) | C46—H46 | 0.9500 |
C11—C12 | 1.447 (2) | C47—C48 | 1.393 (2) |
C12—C13 | 1.358 (2) | C47—H47 | 0.9500 |
C12—H12 | 0.9500 | C48—H48 | 0.9500 |
C13—C14 | 1.451 (2) | O49—C50' | 1.251 (3) |
C13—H13 | 0.9500 | O49—C50 | 1.262 (4) |
C14—N23 | 1.370 (2) | C50—N52 | 1.339 (4) |
C14—C15 | 1.407 (2) | C50—C51 | 1.529 (5) |
C15—C16 | 1.407 (2) | C51—H51A | 0.9800 |
C15—C37 | 1.496 (2) | C51—H51B | 0.9800 |
C16—N24 | 1.373 (2) | C51—H51C | 0.9800 |
C16—C17 | 1.449 (2) | N52—C54 | 1.471 (5) |
C17—C18 | 1.354 (2) | N52—C53 | 1.529 (5) |
C17—H17 | 0.9500 | C53—H53A | 0.9800 |
C18—C19 | 1.446 (2) | C53—H53B | 0.9800 |
C18—H18 | 0.9500 | C53—H53C | 0.9800 |
C19—N24 | 1.374 (2) | C54—H54A | 0.9800 |
C19—C20 | 1.404 (2) | C54—H54B | 0.9800 |
C20—C43 | 1.497 (2) | C54—H54C | 0.9800 |
C25—C26 | 1.400 (2) | C50'—N52' | 1.320 (5) |
C25—C30 | 1.401 (2) | C50'—C51' | 1.494 (5) |
C26—C27 | 1.389 (2) | C51'—H51D | 0.9800 |
C26—H26 | 0.9500 | C51'—H51E | 0.9800 |
C27—C28 | 1.393 (3) | C51'—H51F | 0.9800 |
C27—H27 | 0.9500 | N52'—C54' | 1.452 (5) |
C28—C29 | 1.388 (3) | N52'—C53' | 1.533 (5) |
C28—H28 | 0.9500 | C53'—H53D | 0.9800 |
C29—C30 | 1.390 (2) | C53'—H53E | 0.9800 |
C29—H29 | 0.9500 | C53'—H53F | 0.9800 |
C30—H30 | 0.9500 | C54'—H54D | 0.9800 |
C31—C32 | 1.392 (2) | C54'—H54E | 0.9800 |
C31—C36 | 1.396 (2) | C54'—H54F | 0.9800 |
C32—C33 | 1.398 (2) | ||
N22—Zn—N21 | 88.53 (5) | C28—C29—C30 | 120.28 (16) |
N22—Zn—N24 | 163.00 (6) | C28—C29—H29 | 119.9 |
N21—Zn—N24 | 89.05 (5) | C30—C29—H29 | 119.9 |
N22—Zn—N23 | 89.19 (5) | C29—C30—C25 | 120.89 (16) |
N21—Zn—N23 | 161.88 (5) | C29—C30—H30 | 119.6 |
N24—Zn—N23 | 87.90 (5) | C25—C30—H30 | 119.6 |
N22—Zn—O49 | 99.16 (5) | C32—C31—C36 | 119.19 (15) |
N21—Zn—O49 | 101.11 (5) | C32—C31—C10 | 121.88 (15) |
N24—Zn—O49 | 97.81 (5) | C36—C31—C10 | 118.90 (14) |
N23—Zn—O49 | 97.01 (5) | C31—C32—C33 | 120.23 (17) |
N21—C1—C20 | 125.52 (14) | C31—C32—H32 | 119.9 |
N21—C1—C2 | 109.68 (14) | C33—C32—H32 | 119.9 |
C20—C1—C2 | 124.81 (14) | C34—C33—C32 | 120.14 (17) |
C3—C2—C1 | 107.17 (14) | C34—C33—H33 | 119.9 |
C3—C2—H2 | 126.4 | C32—C33—H33 | 119.9 |
C1—C2—H2 | 126.4 | C33—C34—C35 | 119.77 (16) |
C2—C3—C4 | 107.10 (14) | C33—C34—H34 | 120.1 |
C2—C3—H3 | 126.5 | C35—C34—H34 | 120.1 |
C4—C3—H3 | 126.5 | C34—C35—C36 | 120.37 (17) |
N21—C4—C5 | 125.96 (14) | C34—C35—H35 | 119.8 |
N21—C4—C3 | 109.30 (13) | C36—C35—H35 | 119.8 |
C5—C4—C3 | 124.74 (15) | C35—C36—C31 | 120.30 (16) |
C4—C5—C6 | 124.09 (15) | C35—C36—H36 | 119.8 |
C4—C5—C25 | 117.48 (14) | C31—C36—H36 | 119.8 |
C6—C5—C25 | 118.39 (14) | C42—C37—C38 | 118.63 (15) |
N22—C6—C5 | 125.14 (14) | C42—C37—C15 | 120.30 (14) |
N22—C6—C7 | 109.40 (14) | C38—C37—C15 | 121.07 (14) |
C5—C6—C7 | 125.28 (15) | C39—C38—C37 | 120.73 (15) |
C8—C7—C6 | 107.01 (14) | C39—C38—H38 | 119.6 |
C8—C7—H7 | 126.5 | C37—C38—H38 | 119.6 |
C6—C7—H7 | 126.5 | C40—C39—C38 | 119.80 (16) |
C7—C8—C9 | 107.19 (14) | C40—C39—H39 | 120.1 |
C7—C8—H8 | 126.4 | C38—C39—H39 | 120.1 |
C9—C8—H8 | 126.4 | C41—C40—C39 | 120.08 (16) |
N22—C9—C10 | 125.91 (15) | C41—C40—H40 | 120.0 |
N22—C9—C8 | 109.53 (14) | C39—C40—H40 | 120.0 |
C10—C9—C8 | 124.53 (15) | C40—C41—C42 | 120.10 (16) |
C9—C10—C11 | 125.54 (15) | C40—C41—H41 | 119.9 |
C9—C10—C31 | 117.58 (14) | C42—C41—H41 | 119.9 |
C11—C10—C31 | 116.71 (14) | C41—C42—C37 | 120.66 (15) |
N23—C11—C10 | 125.62 (15) | C41—C42—H42 | 119.7 |
N23—C11—C12 | 109.69 (14) | C37—C42—H42 | 119.7 |
C10—C11—C12 | 124.69 (15) | C48—C43—C44 | 118.65 (15) |
C13—C12—C11 | 106.91 (14) | C48—C43—C20 | 121.68 (15) |
C13—C12—H12 | 126.5 | C44—C43—C20 | 119.66 (15) |
C11—C12—H12 | 126.5 | C45—C44—C43 | 120.63 (17) |
C12—C13—C14 | 107.00 (14) | C45—C44—H44 | 119.7 |
C12—C13—H13 | 126.5 | C43—C44—H44 | 119.7 |
C14—C13—H13 | 126.5 | C46—C45—C44 | 120.11 (17) |
N23—C14—C15 | 125.74 (15) | C46—C45—H45 | 119.9 |
N23—C14—C13 | 109.52 (14) | C44—C45—H45 | 119.9 |
C15—C14—C13 | 124.72 (15) | C47—C46—C45 | 119.76 (16) |
C14—C15—C16 | 124.75 (15) | C47—C46—H46 | 120.1 |
C14—C15—C37 | 117.98 (14) | C45—C46—H46 | 120.1 |
C16—C15—C37 | 117.20 (14) | C46—C47—C48 | 120.23 (17) |
N24—C16—C15 | 125.34 (15) | C46—C47—H47 | 119.9 |
N24—C16—C17 | 109.62 (14) | C48—C47—H47 | 119.9 |
C15—C16—C17 | 125.03 (15) | C47—C48—C43 | 120.62 (16) |
C18—C17—C16 | 106.89 (15) | C47—C48—H48 | 119.7 |
C18—C17—H17 | 126.6 | C43—C48—H48 | 119.7 |
C16—C17—H17 | 126.6 | C50'—O49—C50 | 38.26 (17) |
C17—C18—C19 | 107.22 (14) | C50'—O49—Zn | 128.97 (15) |
C17—C18—H18 | 126.4 | C50—O49—Zn | 129.72 (17) |
C19—C18—H18 | 126.4 | O49—C50—N52 | 120.2 (3) |
N24—C19—C20 | 125.27 (15) | O49—C50—C51 | 121.4 (3) |
N24—C19—C18 | 109.52 (14) | N52—C50—C51 | 118.3 (3) |
C20—C19—C18 | 125.17 (15) | C50—N52—C54 | 118.8 (3) |
C19—C20—C1 | 125.21 (15) | C50—N52—C53 | 114.8 (3) |
C19—C20—C43 | 117.25 (14) | C54—N52—C53 | 126.4 (3) |
C1—C20—C43 | 117.54 (14) | O49—C50'—N52' | 119.2 (3) |
C4—N21—C1 | 106.72 (13) | O49—C50'—C51' | 120.9 (3) |
C4—N21—Zn | 126.66 (10) | N52'—C50'—C51' | 120.0 (3) |
C1—N21—Zn | 126.47 (11) | C50'—C51'—H51D | 109.5 |
C6—N22—C9 | 106.76 (13) | C50'—C51'—H51E | 109.5 |
C6—N22—Zn | 126.30 (11) | H51D—C51'—H51E | 109.5 |
C9—N22—Zn | 125.74 (11) | C50'—C51'—H51F | 109.5 |
C14—N23—C11 | 106.87 (13) | H51D—C51'—H51F | 109.5 |
C14—N23—Zn | 126.87 (11) | H51E—C51'—H51F | 109.5 |
C11—N23—Zn | 126.21 (11) | C50'—N52'—C54' | 119.5 (3) |
C16—N24—C19 | 106.65 (13) | C50'—N52'—C53' | 118.1 (3) |
C16—N24—Zn | 125.75 (10) | C54'—N52'—C53' | 122.3 (3) |
C19—N24—Zn | 124.93 (11) | N52'—C53'—H53D | 109.4 |
C26—C25—C30 | 118.14 (15) | N52'—C53'—H53E | 109.5 |
C26—C25—C5 | 120.54 (15) | H53D—C53'—H53E | 109.5 |
C30—C25—C5 | 121.32 (15) | N52'—C53'—H53F | 109.5 |
C27—C26—C25 | 120.94 (16) | H53D—C53'—H53F | 109.5 |
C27—C26—H26 | 119.5 | H53E—C53'—H53F | 109.5 |
C25—C26—H26 | 119.5 | N52'—C54'—H54D | 109.5 |
C26—C27—C28 | 120.17 (16) | N52'—C54'—H54E | 109.5 |
C26—C27—H27 | 119.9 | H54D—C54'—H54E | 109.5 |
C28—C27—H27 | 119.9 | N52'—C54'—H54F | 109.5 |
C29—C28—C27 | 119.53 (16) | H54D—C54'—H54F | 109.5 |
C29—C28—H28 | 120.2 | H54E—C54'—H54F | 109.5 |
C27—C28—H28 | 120.2 |