Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806003527/hb6319sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806003527/hb6319Isup2.hkl |
CCDC reference: 601792
Data collection: COLLECT (Nonius, 1999); cell refinement: DENZO (Otwinowski and Minor, 1997); data reduction: DENZO; program(s) used to solve structure: SIR92 (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)(C7H7NO)] | F(000) = 1656 |
Mr = 799.21 | Dx = 1.394 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 8863 reflections |
a = 16.2055 (2) Å | θ = 2.4–28.2° |
b = 11.0902 (2) Å | µ = 0.69 mm−1 |
c = 21.4881 (4) Å | T = 110 K |
β = 99.6311 (6)° | Prism, red |
V = 3807.46 (11) Å3 | 0.30 × 0.20 × 0.20 mm |
Z = 4 |
Nonius KappaCCD diffractometer | 6048 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.080 |
Graphite monochromator | θmax = 28.2°, θmin = 2.4° |
Detector resolution: 56 microns pixels mm-1 | h = −21→21 |
1° \f and ω scans | k = −14→14 |
34397 measured reflections | l = −28→27 |
9172 independent reflections |
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)] = 0.053 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.147 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0771P)2 + 1.2795P] where P = (Fo2 + 2Fc2)/3 |
9172 reflections | (Δ/σ)max = 0.001 |
524 parameters | Δρmax = 0.61 e Å−3 |
0 restraints | Δρmin = −0.68 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. The C43—C48 phenyl ring as well as the terminal C57 methyl group reveal partial rotational disorder as it is reflected in somewhat high TDA's for the corresponding atoms. |
x | y | z | Uiso*/Ueq | ||
Zn | 0.283679 (18) | 0.01824 (3) | 0.967995 (15) | 0.01982 (11) | |
C1 | 0.37878 (16) | −0.1226 (3) | 0.87756 (13) | 0.0204 (6) | |
C2 | 0.45503 (16) | −0.1198 (3) | 0.85102 (13) | 0.0228 (6) | |
H2 | 0.4728 | −0.1787 | 0.8240 | 0.027* | |
C3 | 0.49635 (17) | −0.0180 (3) | 0.87174 (14) | 0.0234 (6) | |
H3 | 0.5485 | 0.0083 | 0.8619 | 0.028* | |
C4 | 0.44631 (16) | 0.0434 (3) | 0.91169 (13) | 0.0196 (6) | |
C5 | 0.46617 (16) | 0.1549 (3) | 0.94184 (13) | 0.0216 (6) | |
C6 | 0.42412 (16) | 0.2063 (3) | 0.98744 (13) | 0.0215 (6) | |
C7 | 0.44302 (17) | 0.3224 (3) | 1.01716 (14) | 0.0262 (7) | |
H7 | 0.4841 | 0.3780 | 1.0082 | 0.031* | |
C8 | 0.39150 (17) | 0.3370 (3) | 1.05998 (14) | 0.0261 (6) | |
H8 | 0.3900 | 0.4045 | 1.0870 | 0.031* | |
C9 | 0.33899 (16) | 0.2309 (3) | 1.05705 (13) | 0.0205 (6) | |
C10 | 0.27769 (17) | 0.2095 (3) | 1.09499 (13) | 0.0227 (6) | |
C11 | 0.22334 (17) | 0.1091 (3) | 1.08886 (14) | 0.0238 (6) | |
C12 | 0.16597 (18) | 0.0806 (3) | 1.13181 (15) | 0.0301 (7) | |
H12 | 0.1593 | 0.1242 | 1.1687 | 0.036* | |
C13 | 0.12402 (19) | −0.0193 (3) | 1.10936 (16) | 0.0313 (7) | |
H13 | 0.0820 | −0.0593 | 1.1276 | 0.038* | |
C14 | 0.15429 (17) | −0.0545 (3) | 1.05288 (14) | 0.0249 (6) | |
C15 | 0.12582 (16) | −0.1542 (3) | 1.01504 (14) | 0.0228 (6) | |
C16 | 0.15909 (16) | −0.1939 (3) | 0.96235 (14) | 0.0229 (6) | |
C17 | 0.13138 (17) | −0.2998 (3) | 0.92589 (14) | 0.0252 (6) | |
H17 | 0.0844 | −0.3485 | 0.9300 | 0.030* | |
C18 | 0.18526 (17) | −0.3167 (3) | 0.88440 (14) | 0.0252 (6) | |
H18 | 0.1833 | −0.3798 | 0.8543 | 0.030* | |
C19 | 0.24573 (16) | −0.2210 (3) | 0.89482 (13) | 0.0218 (6) | |
C20 | 0.31705 (17) | −0.2124 (3) | 0.86596 (14) | 0.0229 (6) | |
N21 | 0.37588 (13) | −0.0234 (2) | 0.91547 (11) | 0.0202 (5) | |
N22 | 0.35934 (13) | 0.1538 (2) | 1.01168 (11) | 0.0216 (5) | |
N23 | 0.21579 (13) | 0.0247 (2) | 1.04169 (11) | 0.0223 (5) | |
N24 | 0.22697 (13) | −0.1448 (2) | 0.94143 (11) | 0.0223 (5) | |
C25 | 0.53576 (16) | 0.2260 (3) | 0.92199 (14) | 0.0220 (6) | |
C26 | 0.52996 (18) | 0.2638 (3) | 0.85936 (15) | 0.0309 (7) | |
H26 | 0.4834 | 0.2394 | 0.8290 | 0.037* | |
C27 | 0.5914 (2) | 0.3364 (3) | 0.84088 (15) | 0.0344 (8) | |
H27 | 0.5854 | 0.3641 | 0.7985 | 0.041* | |
C28 | 0.66094 (18) | 0.3686 (3) | 0.88370 (15) | 0.0296 (7) | |
H28 | 0.7033 | 0.4175 | 0.8710 | 0.035* | |
C29 | 0.66849 (17) | 0.3289 (3) | 0.94525 (15) | 0.0278 (7) | |
H29 | 0.7169 | 0.3496 | 0.9747 | 0.033* | |
C30 | 0.60627 (16) | 0.2591 (3) | 0.96472 (14) | 0.0248 (6) | |
H30 | 0.6120 | 0.2338 | 1.0075 | 0.030* | |
C31 | 0.26968 (17) | 0.2983 (3) | 1.14625 (14) | 0.0236 (6) | |
C32 | 0.33707 (19) | 0.3244 (3) | 1.19399 (15) | 0.0287 (7) | |
H32 | 0.3899 | 0.2880 | 1.1931 | 0.034* | |
C33 | 0.3276 (2) | 0.4031 (3) | 1.24273 (15) | 0.0314 (7) | |
H33 | 0.3740 | 0.4196 | 1.2749 | 0.038* | |
C34 | 0.2513 (2) | 0.4574 (3) | 1.24478 (15) | 0.0296 (7) | |
H34 | 0.2449 | 0.5100 | 1.2785 | 0.036* | |
C35 | 0.18442 (19) | 0.4343 (3) | 1.19713 (15) | 0.0291 (7) | |
H35 | 0.1321 | 0.4725 | 1.1979 | 0.035* | |
C36 | 0.19307 (18) | 0.3556 (3) | 1.14821 (14) | 0.0269 (7) | |
H36 | 0.1466 | 0.3405 | 1.1159 | 0.032* | |
C37 | 0.05731 (17) | −0.2316 (3) | 1.03294 (14) | 0.0246 (6) | |
C38 | −0.02632 (18) | −0.2072 (3) | 1.00844 (15) | 0.0288 (7) | |
H38 | −0.0406 | −0.1366 | 0.9839 | 0.035* | |
C39 | −0.08887 (18) | −0.2864 (3) | 1.02000 (15) | 0.0287 (7) | |
H39 | −0.1457 | −0.2695 | 1.0033 | 0.034* | |
C40 | −0.06907 (18) | −0.3885 (3) | 1.05526 (16) | 0.0312 (7) | |
H40 | −0.1121 | −0.4425 | 1.0622 | 0.037* | |
C41 | 0.01344 (19) | −0.4131 (3) | 1.08077 (17) | 0.0346 (8) | |
H41 | 0.0272 | −0.4834 | 1.1056 | 0.041* | |
C42 | 0.07645 (18) | −0.3335 (3) | 1.06963 (16) | 0.0313 (7) | |
H42 | 0.1330 | −0.3497 | 1.0875 | 0.038* | |
C43 | 0.32914 (17) | −0.3118 (3) | 0.82111 (15) | 0.0272 (7) | |
C44 | 0.3661 (3) | −0.4189 (4) | 0.8445 (2) | 0.0654 (14) | |
H44 | 0.3846 | −0.4283 | 0.8886 | 0.078* | |
C45 | 0.3761 (3) | −0.5127 (4) | 0.8033 (3) | 0.0766 (17) | |
H45 | 0.4025 | −0.5854 | 0.8193 | 0.092* | |
C47 | 0.3129 (3) | −0.3980 (4) | 0.7173 (2) | 0.0648 (13) | |
H47 | 0.2952 | −0.3890 | 0.6731 | 0.078* | |
C46 | 0.3485 (3) | −0.5010 (4) | 0.7402 (2) | 0.0561 (12) | |
H46 | 0.3545 | −0.5660 | 0.7126 | 0.067* | |
C48 | 0.3017 (3) | −0.3035 (3) | 0.75805 (18) | 0.0495 (10) | |
H48 | 0.2744 | −0.2320 | 0.7413 | 0.059* | |
N49 | 0.20726 (13) | 0.1283 (2) | 0.89617 (11) | 0.0217 (5) | |
C50 | 0.23414 (17) | 0.2342 (3) | 0.87631 (14) | 0.0256 (6) | |
H50 | 0.2896 | 0.2595 | 0.8925 | 0.031* | |
C51 | 0.18464 (17) | 0.3077 (3) | 0.83351 (14) | 0.0262 (6) | |
H51 | 0.2055 | 0.3825 | 0.8212 | 0.031* | |
C52 | 0.10344 (17) | 0.2707 (3) | 0.80845 (14) | 0.0258 (6) | |
C53 | 0.07705 (17) | 0.1590 (3) | 0.82675 (14) | 0.0249 (6) | |
H53 | 0.0232 | 0.1291 | 0.8092 | 0.030* | |
C54 | 0.13014 (17) | 0.0916 (3) | 0.87086 (14) | 0.0243 (6) | |
H54 | 0.1110 | 0.0161 | 0.8837 | 0.029* | |
C55 | 0.04636 (19) | 0.3554 (3) | 0.76633 (15) | 0.0334 (7) | |
O56 | 0.06617 (14) | 0.4591 (2) | 0.76096 (12) | 0.0411 (6) | |
C57 | −0.0353 (3) | 0.3064 (4) | 0.7340 (2) | 0.0731 (15) | |
H57A | −0.0667 | 0.3701 | 0.7087 | 0.110* | |
H57B | −0.0678 | 0.2775 | 0.7656 | 0.110* | |
H57C | −0.0253 | 0.2395 | 0.7064 | 0.110* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn | 0.01855 (17) | 0.02046 (19) | 0.02076 (19) | −0.00234 (12) | 0.00422 (12) | −0.00028 (14) |
C1 | 0.0201 (13) | 0.0218 (15) | 0.0194 (15) | 0.0028 (11) | 0.0034 (10) | 0.0023 (12) |
C2 | 0.0228 (14) | 0.0236 (16) | 0.0223 (15) | 0.0020 (11) | 0.0050 (11) | 0.0022 (12) |
C3 | 0.0186 (13) | 0.0296 (16) | 0.0224 (15) | 0.0016 (11) | 0.0044 (11) | 0.0027 (13) |
C4 | 0.0185 (13) | 0.0222 (16) | 0.0176 (14) | 0.0000 (10) | 0.0018 (10) | 0.0039 (11) |
C5 | 0.0202 (13) | 0.0245 (16) | 0.0194 (14) | −0.0020 (11) | 0.0017 (10) | 0.0029 (12) |
C6 | 0.0174 (13) | 0.0229 (16) | 0.0232 (15) | −0.0038 (11) | 0.0008 (10) | 0.0028 (12) |
C7 | 0.0234 (14) | 0.0235 (16) | 0.0322 (17) | −0.0014 (11) | 0.0060 (12) | 0.0005 (13) |
C8 | 0.0248 (14) | 0.0234 (16) | 0.0301 (17) | −0.0032 (12) | 0.0050 (12) | −0.0034 (13) |
C9 | 0.0206 (13) | 0.0196 (15) | 0.0202 (15) | −0.0014 (11) | 0.0002 (10) | 0.0000 (12) |
C10 | 0.0252 (14) | 0.0224 (16) | 0.0203 (15) | 0.0004 (11) | 0.0031 (11) | 0.0002 (12) |
C11 | 0.0233 (14) | 0.0252 (16) | 0.0233 (16) | −0.0010 (11) | 0.0052 (11) | 0.0019 (12) |
C12 | 0.0363 (17) | 0.0287 (18) | 0.0281 (17) | −0.0071 (13) | 0.0133 (13) | −0.0057 (14) |
C13 | 0.0338 (17) | 0.0314 (18) | 0.0308 (18) | −0.0064 (13) | 0.0119 (13) | −0.0053 (14) |
C14 | 0.0210 (14) | 0.0260 (16) | 0.0289 (17) | −0.0034 (11) | 0.0078 (12) | 0.0016 (13) |
C15 | 0.0214 (13) | 0.0228 (16) | 0.0252 (16) | −0.0008 (11) | 0.0064 (11) | 0.0017 (12) |
C16 | 0.0210 (13) | 0.0221 (16) | 0.0252 (16) | −0.0027 (11) | 0.0029 (11) | 0.0016 (12) |
C17 | 0.0233 (14) | 0.0234 (16) | 0.0291 (17) | −0.0044 (11) | 0.0047 (12) | 0.0000 (13) |
C18 | 0.0284 (15) | 0.0224 (16) | 0.0248 (16) | −0.0016 (12) | 0.0038 (12) | −0.0033 (12) |
C19 | 0.0215 (13) | 0.0219 (15) | 0.0224 (15) | −0.0012 (11) | 0.0042 (11) | 0.0009 (12) |
C20 | 0.0235 (14) | 0.0219 (15) | 0.0230 (15) | 0.0039 (11) | 0.0032 (11) | −0.0003 (12) |
N21 | 0.0183 (11) | 0.0222 (13) | 0.0204 (12) | −0.0021 (9) | 0.0038 (9) | 0.0017 (10) |
N22 | 0.0178 (11) | 0.0231 (13) | 0.0236 (13) | −0.0011 (9) | 0.0029 (9) | 0.0005 (10) |
N23 | 0.0231 (12) | 0.0196 (12) | 0.0249 (14) | −0.0020 (9) | 0.0061 (10) | −0.0010 (10) |
N24 | 0.0216 (12) | 0.0220 (13) | 0.0237 (13) | −0.0010 (9) | 0.0048 (9) | 0.0015 (10) |
C25 | 0.0193 (13) | 0.0219 (15) | 0.0255 (16) | 0.0009 (11) | 0.0056 (11) | 0.0000 (12) |
C26 | 0.0286 (15) | 0.0354 (19) | 0.0276 (17) | −0.0067 (13) | 0.0014 (12) | 0.0025 (14) |
C27 | 0.0397 (17) | 0.040 (2) | 0.0246 (17) | −0.0086 (15) | 0.0082 (13) | 0.0076 (15) |
C28 | 0.0290 (15) | 0.0275 (17) | 0.0345 (18) | −0.0072 (12) | 0.0119 (13) | 0.0033 (14) |
C29 | 0.0210 (14) | 0.0269 (17) | 0.0348 (18) | −0.0018 (12) | 0.0027 (12) | 0.0035 (14) |
C30 | 0.0199 (13) | 0.0305 (17) | 0.0236 (16) | 0.0008 (12) | 0.0022 (11) | 0.0019 (13) |
C31 | 0.0274 (15) | 0.0216 (15) | 0.0223 (15) | −0.0042 (11) | 0.0053 (11) | 0.0002 (12) |
C32 | 0.0315 (15) | 0.0266 (17) | 0.0269 (17) | 0.0000 (13) | 0.0012 (12) | 0.0007 (13) |
C33 | 0.0397 (18) | 0.0302 (18) | 0.0217 (16) | −0.0066 (14) | −0.0024 (13) | 0.0000 (13) |
C34 | 0.0457 (19) | 0.0249 (18) | 0.0209 (16) | −0.0065 (13) | 0.0136 (13) | −0.0047 (13) |
C35 | 0.0324 (16) | 0.0280 (17) | 0.0289 (17) | −0.0005 (13) | 0.0111 (13) | −0.0035 (14) |
C36 | 0.0271 (15) | 0.0298 (17) | 0.0240 (16) | −0.0040 (12) | 0.0047 (12) | −0.0019 (13) |
C37 | 0.0249 (14) | 0.0242 (16) | 0.0266 (16) | −0.0038 (12) | 0.0097 (12) | −0.0041 (13) |
C38 | 0.0267 (15) | 0.0288 (18) | 0.0322 (18) | −0.0002 (12) | 0.0087 (12) | 0.0027 (14) |
C39 | 0.0224 (14) | 0.0349 (19) | 0.0297 (17) | −0.0035 (12) | 0.0071 (12) | −0.0047 (14) |
C40 | 0.0295 (16) | 0.0279 (18) | 0.0392 (19) | −0.0101 (13) | 0.0150 (14) | −0.0073 (15) |
C41 | 0.0309 (16) | 0.0273 (18) | 0.047 (2) | −0.0031 (13) | 0.0103 (14) | 0.0095 (15) |
C42 | 0.0218 (14) | 0.0312 (18) | 0.041 (2) | −0.0035 (12) | 0.0054 (13) | 0.0046 (15) |
C43 | 0.0229 (14) | 0.0253 (17) | 0.0352 (18) | −0.0049 (12) | 0.0100 (12) | −0.0057 (13) |
C44 | 0.063 (3) | 0.048 (3) | 0.074 (3) | 0.023 (2) | −0.020 (2) | −0.025 (2) |
C45 | 0.061 (3) | 0.050 (3) | 0.111 (5) | 0.024 (2) | −0.010 (3) | −0.039 (3) |
C47 | 0.108 (4) | 0.051 (3) | 0.040 (2) | −0.027 (3) | 0.025 (2) | −0.018 (2) |
C46 | 0.052 (2) | 0.046 (3) | 0.079 (3) | −0.0168 (19) | 0.037 (2) | −0.033 (2) |
C48 | 0.085 (3) | 0.032 (2) | 0.032 (2) | −0.0020 (19) | 0.0108 (19) | −0.0037 (16) |
N49 | 0.0196 (11) | 0.0229 (13) | 0.0230 (13) | 0.0004 (9) | 0.0041 (9) | 0.0007 (10) |
C50 | 0.0212 (14) | 0.0271 (17) | 0.0288 (17) | −0.0006 (12) | 0.0047 (12) | 0.0007 (13) |
C51 | 0.0290 (15) | 0.0221 (16) | 0.0285 (17) | −0.0002 (12) | 0.0077 (12) | 0.0022 (13) |
C52 | 0.0267 (15) | 0.0287 (17) | 0.0220 (15) | 0.0043 (12) | 0.0046 (11) | −0.0025 (13) |
C53 | 0.0193 (13) | 0.0320 (18) | 0.0226 (16) | 0.0004 (12) | 0.0012 (11) | −0.0021 (13) |
C54 | 0.0222 (14) | 0.0260 (17) | 0.0245 (16) | −0.0018 (11) | 0.0035 (11) | −0.0011 (12) |
C55 | 0.0330 (17) | 0.038 (2) | 0.0285 (18) | 0.0082 (14) | 0.0037 (13) | 0.0006 (15) |
O56 | 0.0385 (13) | 0.0366 (15) | 0.0474 (16) | 0.0078 (10) | 0.0046 (11) | 0.0156 (12) |
C57 | 0.072 (3) | 0.046 (3) | 0.081 (4) | 0.007 (2) | −0.046 (3) | 0.009 (2) |
Zn—N22 | 2.064 (2) | C29—C30 | 1.390 (4) |
Zn—N24 | 2.065 (2) | C29—H29 | 0.9500 |
Zn—N21 | 2.070 (2) | C30—H30 | 0.9500 |
Zn—N23 | 2.075 (2) | C31—C32 | 1.398 (4) |
Zn—N49 | 2.183 (2) | C31—C36 | 1.401 (4) |
C1—N21 | 1.375 (4) | C32—C33 | 1.391 (4) |
C1—C20 | 1.403 (4) | C32—H32 | 0.9500 |
C1—C2 | 1.445 (4) | C33—C34 | 1.382 (4) |
C2—C3 | 1.349 (4) | C33—H33 | 0.9500 |
C2—H2 | 0.9500 | C34—C35 | 1.385 (4) |
C3—C4 | 1.446 (4) | C34—H34 | 0.9500 |
C3—H3 | 0.9500 | C35—C36 | 1.391 (4) |
C4—N21 | 1.374 (3) | C35—H35 | 0.9500 |
C4—C5 | 1.408 (4) | C36—H36 | 0.9500 |
C5—C6 | 1.405 (4) | C37—C42 | 1.383 (4) |
C5—C25 | 1.496 (4) | C37—C38 | 1.396 (4) |
C6—N22 | 1.377 (3) | C38—C39 | 1.395 (4) |
C6—C7 | 1.447 (4) | C38—H38 | 0.9500 |
C7—C8 | 1.352 (4) | C39—C40 | 1.370 (5) |
C7—H7 | 0.9500 | C39—H39 | 0.9500 |
C8—C9 | 1.447 (4) | C40—C41 | 1.385 (4) |
C8—H8 | 0.9500 | C40—H40 | 0.9500 |
C9—N22 | 1.378 (4) | C41—C42 | 1.400 (4) |
C9—C10 | 1.407 (4) | C41—H41 | 0.9500 |
C10—C11 | 1.412 (4) | C42—H42 | 0.9500 |
C10—C31 | 1.500 (4) | C43—C48 | 1.357 (5) |
C11—N23 | 1.370 (4) | C43—C44 | 1.386 (5) |
C11—C12 | 1.450 (4) | C44—C45 | 1.394 (6) |
C12—C13 | 1.347 (4) | C44—H44 | 0.9500 |
C12—H12 | 0.9500 | C45—C46 | 1.359 (7) |
C13—C14 | 1.437 (4) | C45—H45 | 0.9500 |
C13—H13 | 0.9500 | C47—C46 | 1.336 (6) |
C14—N23 | 1.379 (4) | C47—C48 | 1.397 (5) |
C14—C15 | 1.404 (4) | C47—H47 | 0.9500 |
C15—C16 | 1.404 (4) | C46—H46 | 0.9500 |
C15—C37 | 1.503 (4) | C48—H48 | 0.9500 |
C16—N24 | 1.369 (3) | N49—C54 | 1.340 (4) |
C16—C17 | 1.441 (4) | N49—C50 | 1.347 (4) |
C17—C18 | 1.361 (4) | C50—C51 | 1.381 (4) |
C17—H17 | 0.9500 | C50—H50 | 0.9500 |
C18—C19 | 1.436 (4) | C51—C52 | 1.398 (4) |
C18—H18 | 0.9500 | C51—H51 | 0.9500 |
C19—N24 | 1.383 (4) | C52—C53 | 1.388 (4) |
C19—C20 | 1.403 (4) | C52—C55 | 1.509 (4) |
C20—C43 | 1.499 (4) | C53—C54 | 1.387 (4) |
C25—C30 | 1.390 (4) | C53—H53 | 0.9500 |
C25—C26 | 1.397 (4) | C54—H54 | 0.9500 |
C26—C27 | 1.390 (4) | C55—O56 | 1.205 (4) |
C26—H26 | 0.9500 | C55—C57 | 1.491 (5) |
C27—C28 | 1.377 (4) | C57—H57A | 0.9800 |
C27—H27 | 0.9500 | C57—H57B | 0.9800 |
C28—C29 | 1.380 (4) | C57—H57C | 0.9800 |
C28—H28 | 0.9500 | ||
N22—Zn—N24 | 165.14 (9) | C27—C28—C29 | 119.3 (3) |
N22—Zn—N21 | 88.98 (9) | C27—C28—H28 | 120.4 |
N24—Zn—N21 | 89.01 (9) | C29—C28—H28 | 120.4 |
N22—Zn—N23 | 88.75 (9) | C28—C29—C30 | 120.9 (3) |
N24—Zn—N23 | 88.44 (9) | C28—C29—H29 | 119.5 |
N21—Zn—N23 | 161.29 (9) | C30—C29—H29 | 119.5 |
N22—Zn—N49 | 97.94 (9) | C25—C30—C29 | 120.4 (3) |
N24—Zn—N49 | 96.92 (9) | C25—C30—H30 | 119.8 |
N21—Zn—N49 | 96.60 (9) | C29—C30—H30 | 119.8 |
N23—Zn—N49 | 102.11 (9) | C32—C31—C36 | 118.1 (3) |
N21—C1—C20 | 125.4 (2) | C32—C31—C10 | 121.5 (3) |
N21—C1—C2 | 109.4 (2) | C36—C31—C10 | 120.4 (3) |
C20—C1—C2 | 125.2 (3) | C33—C32—C31 | 120.7 (3) |
C3—C2—C1 | 107.3 (3) | C33—C32—H32 | 119.6 |
C3—C2—H2 | 126.3 | C31—C32—H32 | 119.6 |
C1—C2—H2 | 126.3 | C34—C33—C32 | 120.6 (3) |
C2—C3—C4 | 107.0 (2) | C34—C33—H33 | 119.7 |
C2—C3—H3 | 126.5 | C32—C33—H33 | 119.7 |
C4—C3—H3 | 126.5 | C33—C34—C35 | 119.3 (3) |
N21—C4—C5 | 125.0 (2) | C33—C34—H34 | 120.4 |
N21—C4—C3 | 109.6 (2) | C35—C34—H34 | 120.4 |
C5—C4—C3 | 125.4 (2) | C34—C35—C36 | 120.6 (3) |
C6—C5—C4 | 125.3 (3) | C34—C35—H35 | 119.7 |
C6—C5—C25 | 117.5 (3) | C36—C35—H35 | 119.7 |
C4—C5—C25 | 117.2 (2) | C35—C36—C31 | 120.6 (3) |
N22—C6—C5 | 125.5 (3) | C35—C36—H36 | 119.7 |
N22—C6—C7 | 109.2 (2) | C31—C36—H36 | 119.7 |
C5—C6—C7 | 125.3 (2) | C42—C37—C38 | 119.0 (3) |
C8—C7—C6 | 107.4 (3) | C42—C37—C15 | 120.5 (3) |
C8—C7—H7 | 126.3 | C38—C37—C15 | 120.3 (3) |
C6—C7—H7 | 126.3 | C39—C38—C37 | 119.9 (3) |
C7—C8—C9 | 107.3 (3) | C39—C38—H38 | 120.0 |
C7—C8—H8 | 126.3 | C37—C38—H38 | 120.0 |
C9—C8—H8 | 126.3 | C40—C39—C38 | 120.6 (3) |
N22—C9—C10 | 125.5 (3) | C40—C39—H39 | 119.7 |
N22—C9—C8 | 109.1 (2) | C38—C39—H39 | 119.7 |
C10—C9—C8 | 125.4 (3) | C39—C40—C41 | 120.2 (3) |
C9—C10—C11 | 124.7 (3) | C39—C40—H40 | 119.9 |
C9—C10—C31 | 118.1 (2) | C41—C40—H40 | 119.9 |
C11—C10—C31 | 117.2 (2) | C40—C41—C42 | 119.4 (3) |
N23—C11—C10 | 125.8 (3) | C40—C41—H41 | 120.3 |
N23—C11—C12 | 109.6 (2) | C42—C41—H41 | 120.3 |
C10—C11—C12 | 124.7 (3) | C37—C42—C41 | 120.8 (3) |
C13—C12—C11 | 106.9 (3) | C37—C42—H42 | 119.6 |
C13—C12—H12 | 126.6 | C41—C42—H42 | 119.6 |
C11—C12—H12 | 126.6 | C48—C43—C44 | 118.1 (3) |
C12—C13—C14 | 107.6 (3) | C48—C43—C20 | 122.4 (3) |
C12—C13—H13 | 126.2 | C44—C43—C20 | 119.5 (3) |
C14—C13—H13 | 126.2 | C43—C44—C45 | 119.8 (5) |
N23—C14—C15 | 125.3 (3) | C43—C44—H44 | 120.1 |
N23—C14—C13 | 109.5 (3) | C45—C44—H44 | 120.1 |
C15—C14—C13 | 125.3 (3) | C46—C45—C44 | 120.6 (5) |
C14—C15—C16 | 125.5 (3) | C46—C45—H45 | 119.7 |
C14—C15—C37 | 119.1 (2) | C44—C45—H45 | 119.7 |
C16—C15—C37 | 115.3 (3) | C46—C47—C48 | 120.2 (4) |
N24—C16—C15 | 125.3 (3) | C46—C47—H47 | 119.9 |
N24—C16—C17 | 109.9 (2) | C48—C47—H47 | 119.9 |
C15—C16—C17 | 124.5 (3) | C47—C46—C45 | 119.9 (4) |
C18—C17—C16 | 107.0 (3) | C47—C46—H46 | 120.0 |
C18—C17—H17 | 126.5 | C45—C46—H46 | 120.0 |
C16—C17—H17 | 126.5 | C43—C48—C47 | 121.4 (4) |
C17—C18—C19 | 107.0 (3) | C43—C48—H48 | 119.3 |
C17—C18—H18 | 126.5 | C47—C48—H48 | 119.3 |
C19—C18—H18 | 126.5 | C54—N49—C50 | 117.7 (3) |
N24—C19—C20 | 125.1 (3) | C54—N49—Zn | 119.8 (2) |
N24—C19—C18 | 109.7 (2) | C50—N49—Zn | 122.44 (18) |
C20—C19—C18 | 124.9 (3) | N49—C50—C51 | 122.9 (3) |
C19—C20—C1 | 125.8 (3) | N49—C50—H50 | 118.5 |
C19—C20—C43 | 116.1 (3) | C51—C50—H50 | 118.5 |
C1—C20—C43 | 118.0 (2) | C50—C51—C52 | 119.2 (3) |
C4—N21—C1 | 106.6 (2) | C50—C51—H51 | 120.4 |
C4—N21—Zn | 126.50 (19) | C52—C51—H51 | 120.4 |
C1—N21—Zn | 126.93 (18) | C53—C52—C51 | 117.9 (3) |
C6—N22—C9 | 107.0 (2) | C53—C52—C55 | 122.6 (3) |
C6—N22—Zn | 124.67 (19) | C51—C52—C55 | 119.4 (3) |
C9—N22—Zn | 125.44 (17) | C54—C53—C52 | 119.3 (3) |
C11—N23—C14 | 106.5 (2) | C54—C53—H53 | 120.4 |
C11—N23—Zn | 126.51 (18) | C52—C53—H53 | 120.4 |
C14—N23—Zn | 127.0 (2) | N49—C54—C53 | 122.9 (3) |
C16—N24—C19 | 106.3 (2) | N49—C54—H54 | 118.6 |
C16—N24—Zn | 127.05 (19) | C53—C54—H54 | 118.6 |
C19—N24—Zn | 126.42 (18) | O56—C55—C57 | 122.2 (3) |
C30—C25—C26 | 118.2 (3) | O56—C55—C52 | 120.4 (3) |
C30—C25—C5 | 121.8 (3) | C57—C55—C52 | 117.4 (3) |
C26—C25—C5 | 120.0 (2) | C55—C57—H57A | 109.5 |
C27—C26—C25 | 120.9 (3) | C55—C57—H57B | 109.5 |
C27—C26—H26 | 119.6 | H57A—C57—H57B | 109.5 |
C25—C26—H26 | 119.6 | C55—C57—H57C | 109.5 |
C28—C27—C26 | 120.3 (3) | H57A—C57—H57C | 109.5 |
C28—C27—H27 | 119.8 | H57B—C57—H57C | 109.5 |
C26—C27—H27 | 119.8 |