Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803014752/cf6268sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536803014752/cf6268Isup2.hkl |
CCDC reference: 221617
Key indicators
- Single-crystal X-ray study
- T = 110 K
- Mean (C-C) = 0.005 Å
- R factor = 0.053
- wR factor = 0.134
- Data-to-parameter ratio = 16.0
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Data collection: COLLECT (Nonius, 1999); cell refinement: DENZO (Otwinowski, 1985); 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 (Cambridge Crystallographic Data Centre, 2002); software used to prepare material for publication: SHELXL97.
[Zn(C44H24Cl4N4)]·C6H5NO2 | Z = 2 |
Mr = 938.95 | F(000) = 956 |
Triclinic, P1 | Dx = 1.555 Mg m−3 |
a = 8.9390 (4) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 15.2220 (4) Å | Cell parameters from 8956 reflections |
c = 16.8100 (6) Å | θ = 2.3–27.5° |
α = 115.7470 (19)° | µ = 0.93 mm−1 |
β = 97.316 (2)° | T = 110 K |
γ = 96.671 (2)° | Prism, red |
V = 2005.47 (13) Å3 | 0.30 × 0.15 × 0.05 mm |
Nonius KappaCCD diffractometer | 8956 independent reflections |
Radiation source: fine-focus sealed tube | 5732 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.061 |
Detector resolution: 56 microns pixels mm-1 | θmax = 27.5°, θmin = 2.3° |
φ and ω scans | h = −11→11 |
Absorption correction: multi-scan (Blessing, 1995) | k = −19→19 |
Tmin = 0.768, Tmax = 0.955 | l = −21→21 |
19096 measured 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) = 0.134 | H-atom parameters constrained |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0546P)2] where P = (Fo2 + 2Fc2)/3 |
8956 reflections | (Δ/σ)max < 0.001 |
559 parameters | Δρmax = 0.40 e Å−3 |
0 restraints | Δρmin = −0.65 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 | ||
Zn | 0.20672 (5) | −0.04660 (3) | −0.09395 (2) | 0.01917 (12) | |
Cl1 | −0.44985 (11) | −0.65953 (6) | −0.26214 (6) | 0.0299 (2) | |
Cl2 | 0.38054 (11) | 0.11211 (7) | 0.52512 (6) | 0.0319 (2) | |
Cl3 | 0.82465 (10) | 0.57873 (6) | 0.07415 (6) | 0.0272 (2) | |
Cl4 | 0.07050 (12) | −0.23179 (7) | −0.71707 (6) | 0.0352 (2) | |
C1 | 0.0961 (4) | −0.1755 (2) | −0.2964 (2) | 0.0197 (7) | |
C2 | 0.0123 (4) | −0.2720 (2) | −0.3616 (2) | 0.0200 (7) | |
H2 | 0.0013 | −0.2993 | −0.4252 | 0.024* | |
C3 | −0.0480 (4) | −0.3168 (2) | −0.3160 (2) | 0.0211 (8) | |
H3 | −0.1090 | −0.3816 | −0.3413 | 0.025* | |
C4 | −0.0022 (4) | −0.2474 (2) | −0.2212 (2) | 0.0182 (7) | |
C5 | −0.0455 (4) | −0.2632 (2) | −0.1498 (2) | 0.0184 (7) | |
C6 | 0.0051 (4) | −0.1975 (2) | −0.0576 (2) | 0.0178 (7) | |
C7 | −0.0474 (4) | −0.2075 (2) | 0.0159 (2) | 0.0205 (7) | |
H7 | −0.1263 | −0.2583 | 0.0107 | 0.025* | |
C8 | 0.0342 (4) | −0.1325 (2) | 0.0932 (2) | 0.0215 (7) | |
H8 | 0.0232 | −0.1203 | 0.1523 | 0.026* | |
C9 | 0.1422 (4) | −0.0737 (2) | 0.0697 (2) | 0.0181 (7) | |
C10 | 0.2575 (4) | 0.0071 (2) | 0.1307 (2) | 0.0177 (7) | |
C11 | 0.3520 (4) | 0.0689 (2) | 0.1064 (2) | 0.0180 (7) | |
C12 | 0.4789 (4) | 0.1478 (2) | 0.1661 (2) | 0.0218 (8) | |
H12 | 0.5210 | 0.1634 | 0.2266 | 0.026* | |
C13 | 0.5261 (4) | 0.1950 (2) | 0.1193 (2) | 0.0235 (8) | |
H13 | 0.6072 | 0.2510 | 0.1415 | 0.028* | |
C14 | 0.4327 (4) | 0.1460 (2) | 0.0302 (2) | 0.0189 (7) | |
C15 | 0.4403 (4) | 0.1762 (2) | −0.0369 (2) | 0.0185 (7) | |
C16 | 0.3656 (4) | 0.1206 (2) | −0.1270 (2) | 0.0184 (7) | |
C17 | 0.3709 (4) | 0.1511 (2) | −0.1974 (2) | 0.0225 (8) | |
H17 | 0.4169 | 0.2144 | −0.1898 | 0.027* | |
C18 | 0.2976 (4) | 0.0723 (2) | −0.2758 (2) | 0.0203 (7) | |
H18 | 0.2847 | 0.0695 | −0.3339 | 0.024* | |
C19 | 0.2428 (4) | −0.0068 (2) | −0.2550 (2) | 0.0184 (7) | |
C20 | 0.1644 (4) | −0.1025 (2) | −0.3178 (2) | 0.0190 (7) | |
N21 | 0.0890 (3) | −0.16187 (19) | −0.21078 (18) | 0.0189 (6) | |
N22 | 0.1180 (3) | −0.11312 (18) | −0.02313 (18) | 0.0182 (6) | |
N23 | 0.3309 (3) | 0.06616 (19) | 0.02234 (18) | 0.0191 (6) | |
N24 | 0.2813 (3) | 0.02470 (18) | −0.16353 (18) | 0.0182 (6) | |
C25 | −0.1509 (4) | −0.3600 (2) | −0.1758 (2) | 0.0180 (7) | |
C26 | −0.2955 (4) | −0.3869 (2) | −0.2310 (2) | 0.0210 (7) | |
H26 | −0.3321 | −0.3418 | −0.2503 | 0.025* | |
C27 | −0.3870 (4) | −0.4797 (2) | −0.2580 (2) | 0.0236 (8) | |
H27 | −0.4850 | −0.4982 | −0.2963 | 0.028* | |
C28 | −0.3339 (4) | −0.5440 (2) | −0.2288 (2) | 0.0216 (8) | |
C29 | −0.1911 (4) | −0.5195 (2) | −0.1743 (2) | 0.0231 (8) | |
H29 | −0.1548 | −0.5652 | −0.1556 | 0.028* | |
C30 | −0.1013 (4) | −0.4267 (2) | −0.1472 (2) | 0.0219 (8) | |
H30 | −0.0041 | −0.4084 | −0.1082 | 0.026* | |
C31 | 0.2826 (4) | 0.0313 (2) | 0.2278 (2) | 0.0186 (7) | |
C32 | 0.3199 (4) | −0.0376 (2) | 0.2572 (2) | 0.0246 (8) | |
H32 | 0.3254 | −0.1024 | 0.2138 | 0.030* | |
C33 | 0.3492 (4) | −0.0141 (2) | 0.3482 (2) | 0.0233 (8) | |
H33 | 0.3733 | −0.0623 | 0.3670 | 0.028* | |
C34 | 0.3425 (4) | 0.0807 (3) | 0.4107 (2) | 0.0238 (8) | |
C35 | 0.3054 (4) | 0.1513 (2) | 0.3846 (2) | 0.0256 (8) | |
H35 | 0.3002 | 0.2160 | 0.4284 | 0.031* | |
C36 | 0.2757 (4) | 0.1261 (2) | 0.2933 (2) | 0.0225 (8) | |
H36 | 0.2502 | 0.1744 | 0.2750 | 0.027* | |
C37 | 0.5365 (4) | 0.2757 (2) | −0.0099 (2) | 0.0184 (7) | |
C38 | 0.4895 (4) | 0.3622 (2) | 0.0454 (2) | 0.0218 (8) | |
H38 | 0.3964 | 0.3574 | 0.0662 | 0.026* | |
C39 | 0.5772 (4) | 0.4560 (2) | 0.0708 (2) | 0.0232 (8) | |
H39 | 0.5444 | 0.5147 | 0.1085 | 0.028* | |
C40 | 0.7125 (4) | 0.4615 (2) | 0.0400 (2) | 0.0202 (7) | |
C41 | 0.7626 (4) | 0.3772 (2) | −0.0147 (2) | 0.0221 (8) | |
H41 | 0.8554 | 0.3823 | −0.0357 | 0.027* | |
C42 | 0.6743 (4) | 0.2845 (2) | −0.0386 (2) | 0.0207 (7) | |
H42 | 0.7089 | 0.2261 | −0.0753 | 0.025* | |
C43 | 0.1478 (4) | −0.1298 (2) | −0.4162 (2) | 0.0196 (7) | |
C44 | 0.2406 (4) | −0.1902 (3) | −0.4684 (2) | 0.0260 (8) | |
H44 | 0.3200 | −0.2099 | −0.4403 | 0.031* | |
C45 | 0.2178 (4) | −0.2216 (3) | −0.5608 (2) | 0.0294 (9) | |
H45 | 0.2799 | −0.2634 | −0.5960 | 0.035* | |
C46 | 0.1037 (4) | −0.1911 (2) | −0.6008 (2) | 0.0242 (8) | |
C47 | 0.0130 (4) | −0.1296 (3) | −0.5504 (2) | 0.0257 (8) | |
H47 | −0.0637 | −0.1080 | −0.5782 | 0.031* | |
C48 | 0.0360 (4) | −0.1000 (2) | −0.4585 (2) | 0.0240 (8) | |
H48 | −0.0266 | −0.0581 | −0.4237 | 0.029* | |
C49 | 0.7346 (4) | 0.5717 (3) | 0.4446 (3) | 0.0310 (9) | |
H49 | 0.7146 | 0.6106 | 0.5027 | 0.037* | |
C50 | 0.7976 (5) | 0.6164 (3) | 0.3968 (3) | 0.0343 (10) | |
H50 | 0.8194 | 0.6868 | 0.4218 | 0.041* | |
C51 | 0.8291 (5) | 0.5589 (3) | 0.3128 (3) | 0.0358 (10) | |
H51 | 0.8739 | 0.5895 | 0.2805 | 0.043* | |
C52 | 0.7942 (4) | 0.4556 (3) | 0.2762 (3) | 0.0325 (9) | |
H52 | 0.8153 | 0.4159 | 0.2185 | 0.039* | |
C53 | 0.7300 (4) | 0.4103 (3) | 0.3220 (3) | 0.0280 (8) | |
H53 | 0.7057 | 0.3399 | 0.2967 | 0.034* | |
C54 | 0.7016 (4) | 0.4694 (3) | 0.4057 (2) | 0.0246 (8) | |
N55 | 0.6304 (4) | 0.4219 (2) | 0.4547 (2) | 0.0297 (7) | |
O56 | 0.6429 (4) | 0.4697 (2) | 0.53629 (18) | 0.0427 (7) | |
O57 | 0.5560 (3) | 0.33678 (19) | 0.4105 (2) | 0.0402 (7) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn | 0.0223 (2) | 0.0179 (2) | 0.0142 (2) | −0.00343 (15) | 0.00059 (15) | 0.00716 (16) |
Cl1 | 0.0338 (5) | 0.0192 (4) | 0.0295 (5) | −0.0063 (4) | 0.0096 (4) | 0.0065 (4) |
Cl2 | 0.0360 (6) | 0.0425 (5) | 0.0157 (4) | 0.0037 (4) | 0.0024 (4) | 0.0135 (4) |
Cl3 | 0.0273 (5) | 0.0202 (4) | 0.0281 (5) | −0.0065 (3) | 0.0017 (4) | 0.0093 (4) |
Cl4 | 0.0500 (6) | 0.0337 (5) | 0.0140 (4) | −0.0046 (4) | 0.0013 (4) | 0.0082 (4) |
C1 | 0.0210 (18) | 0.0220 (17) | 0.0147 (16) | 0.0007 (13) | 0.0012 (13) | 0.0086 (14) |
C2 | 0.0226 (19) | 0.0172 (16) | 0.0162 (17) | −0.0015 (13) | 0.0001 (13) | 0.0063 (14) |
C3 | 0.0257 (19) | 0.0169 (16) | 0.0169 (17) | −0.0017 (13) | −0.0010 (14) | 0.0070 (14) |
C4 | 0.0177 (18) | 0.0150 (15) | 0.0174 (17) | −0.0002 (12) | 0.0003 (13) | 0.0048 (14) |
C5 | 0.0180 (18) | 0.0205 (16) | 0.0173 (17) | 0.0013 (13) | 0.0031 (13) | 0.0099 (14) |
C6 | 0.0189 (18) | 0.0164 (16) | 0.0174 (17) | −0.0006 (13) | 0.0016 (13) | 0.0087 (14) |
C7 | 0.0231 (19) | 0.0200 (16) | 0.0212 (17) | 0.0018 (13) | 0.0063 (14) | 0.0119 (15) |
C8 | 0.0248 (19) | 0.0248 (18) | 0.0190 (17) | 0.0059 (14) | 0.0076 (14) | 0.0125 (15) |
C9 | 0.0229 (18) | 0.0165 (15) | 0.0154 (16) | 0.0045 (13) | 0.0034 (13) | 0.0077 (14) |
C10 | 0.0199 (18) | 0.0174 (16) | 0.0151 (16) | 0.0031 (13) | 0.0018 (13) | 0.0074 (14) |
C11 | 0.0232 (18) | 0.0179 (16) | 0.0103 (15) | 0.0007 (13) | 0.0002 (13) | 0.0057 (14) |
C12 | 0.0243 (19) | 0.0223 (17) | 0.0147 (16) | −0.0012 (14) | −0.0011 (14) | 0.0075 (15) |
C13 | 0.028 (2) | 0.0213 (17) | 0.0176 (17) | −0.0029 (14) | 0.0008 (14) | 0.0087 (15) |
C14 | 0.0209 (18) | 0.0161 (16) | 0.0145 (16) | −0.0010 (13) | −0.0003 (13) | 0.0045 (14) |
C15 | 0.0175 (17) | 0.0181 (16) | 0.0171 (16) | −0.0008 (13) | 0.0041 (13) | 0.0063 (14) |
C16 | 0.0185 (18) | 0.0157 (15) | 0.0195 (17) | −0.0006 (13) | 0.0043 (13) | 0.0075 (14) |
C17 | 0.0244 (19) | 0.0193 (17) | 0.0215 (18) | −0.0008 (14) | 0.0015 (14) | 0.0094 (15) |
C18 | 0.0219 (19) | 0.0220 (17) | 0.0149 (16) | −0.0021 (13) | 0.0002 (13) | 0.0089 (14) |
C19 | 0.0171 (17) | 0.0225 (17) | 0.0182 (17) | −0.0007 (13) | 0.0005 (13) | 0.0135 (15) |
C20 | 0.0194 (18) | 0.0202 (16) | 0.0168 (17) | 0.0021 (13) | 0.0004 (13) | 0.0091 (14) |
N21 | 0.0208 (15) | 0.0201 (14) | 0.0139 (14) | −0.0028 (11) | 0.0005 (11) | 0.0085 (12) |
N22 | 0.0184 (15) | 0.0168 (13) | 0.0149 (14) | −0.0017 (11) | 0.0000 (11) | 0.0052 (12) |
N23 | 0.0215 (16) | 0.0181 (13) | 0.0159 (14) | −0.0016 (11) | 0.0021 (11) | 0.0080 (12) |
N24 | 0.0199 (15) | 0.0138 (13) | 0.0176 (14) | −0.0011 (11) | 0.0015 (11) | 0.0059 (12) |
C25 | 0.0193 (18) | 0.0189 (16) | 0.0139 (16) | −0.0020 (13) | 0.0032 (13) | 0.0072 (14) |
C26 | 0.0222 (19) | 0.0202 (17) | 0.0175 (17) | 0.0016 (13) | 0.0003 (14) | 0.0073 (15) |
C27 | 0.0192 (18) | 0.0235 (17) | 0.0192 (17) | −0.0041 (14) | 0.0014 (14) | 0.0044 (15) |
C28 | 0.026 (2) | 0.0155 (16) | 0.0184 (17) | −0.0043 (13) | 0.0061 (14) | 0.0049 (14) |
C29 | 0.030 (2) | 0.0210 (17) | 0.0226 (18) | 0.0053 (14) | 0.0087 (15) | 0.0132 (15) |
C30 | 0.0194 (18) | 0.0276 (18) | 0.0142 (16) | −0.0029 (14) | 0.0011 (13) | 0.0079 (15) |
C31 | 0.0194 (18) | 0.0193 (16) | 0.0147 (16) | −0.0010 (13) | 0.0010 (13) | 0.0074 (14) |
C32 | 0.033 (2) | 0.0190 (17) | 0.0167 (17) | 0.0046 (14) | 0.0028 (15) | 0.0047 (15) |
C33 | 0.027 (2) | 0.0240 (18) | 0.0222 (18) | 0.0055 (14) | 0.0028 (15) | 0.0140 (16) |
C34 | 0.0234 (19) | 0.0332 (19) | 0.0129 (16) | −0.0006 (15) | 0.0014 (14) | 0.0108 (16) |
C35 | 0.035 (2) | 0.0206 (17) | 0.0180 (17) | 0.0030 (15) | 0.0058 (15) | 0.0068 (15) |
C36 | 0.030 (2) | 0.0178 (16) | 0.0204 (17) | 0.0055 (14) | 0.0051 (15) | 0.0090 (15) |
C37 | 0.0209 (18) | 0.0184 (16) | 0.0123 (16) | −0.0017 (13) | −0.0020 (13) | 0.0067 (14) |
C38 | 0.0211 (18) | 0.0224 (17) | 0.0193 (17) | 0.0000 (14) | 0.0063 (14) | 0.0077 (15) |
C39 | 0.0238 (19) | 0.0175 (16) | 0.0227 (18) | 0.0007 (13) | 0.0051 (15) | 0.0048 (15) |
C40 | 0.0217 (19) | 0.0177 (16) | 0.0191 (17) | −0.0043 (13) | −0.0020 (14) | 0.0103 (14) |
C41 | 0.0202 (18) | 0.0251 (17) | 0.0200 (17) | 0.0004 (14) | 0.0043 (14) | 0.0102 (15) |
C42 | 0.0202 (18) | 0.0195 (16) | 0.0202 (17) | 0.0029 (13) | 0.0035 (14) | 0.0074 (15) |
C43 | 0.0215 (18) | 0.0189 (16) | 0.0140 (16) | −0.0048 (13) | 0.0006 (13) | 0.0067 (14) |
C44 | 0.0206 (19) | 0.036 (2) | 0.0225 (18) | 0.0068 (15) | 0.0041 (15) | 0.0140 (17) |
C45 | 0.027 (2) | 0.035 (2) | 0.0224 (19) | 0.0065 (16) | 0.0079 (16) | 0.0097 (17) |
C46 | 0.032 (2) | 0.0224 (18) | 0.0140 (17) | −0.0076 (15) | 0.0010 (15) | 0.0084 (15) |
C47 | 0.029 (2) | 0.0273 (18) | 0.0205 (18) | 0.0015 (15) | 0.0000 (15) | 0.0134 (16) |
C48 | 0.028 (2) | 0.0212 (17) | 0.0192 (18) | 0.0023 (14) | 0.0031 (15) | 0.0068 (15) |
C49 | 0.030 (2) | 0.0272 (19) | 0.025 (2) | −0.0058 (16) | 0.0000 (16) | 0.0069 (17) |
C50 | 0.035 (2) | 0.027 (2) | 0.030 (2) | −0.0060 (16) | −0.0024 (17) | 0.0094 (18) |
C51 | 0.030 (2) | 0.043 (2) | 0.037 (2) | −0.0029 (17) | 0.0054 (18) | 0.024 (2) |
C52 | 0.028 (2) | 0.037 (2) | 0.027 (2) | 0.0042 (17) | 0.0060 (16) | 0.0104 (18) |
C53 | 0.023 (2) | 0.0285 (19) | 0.027 (2) | 0.0022 (15) | 0.0016 (15) | 0.0098 (17) |
C54 | 0.0193 (19) | 0.0297 (19) | 0.0223 (18) | 0.0010 (14) | −0.0019 (14) | 0.0120 (16) |
N55 | 0.0309 (18) | 0.0283 (17) | 0.0285 (18) | 0.0000 (13) | −0.0003 (14) | 0.0149 (15) |
O56 | 0.0519 (19) | 0.0470 (17) | 0.0226 (15) | −0.0023 (14) | 0.0030 (13) | 0.0140 (14) |
O57 | 0.0477 (18) | 0.0258 (14) | 0.0437 (18) | −0.0035 (12) | 0.0078 (14) | 0.0158 (13) |
Zn—N23 | 2.022 (3) | C26—H26 | 0.950 |
Zn—N21 | 2.023 (3) | C27—C28 | 1.375 (5) |
Zn—N24 | 2.031 (3) | C27—H27 | 0.950 |
Zn—N22 | 2.043 (3) | C28—C29 | 1.380 (5) |
Cl1—C28 | 1.747 (3) | C29—C30 | 1.390 (5) |
Cl2—C34 | 1.744 (4) | C29—H29 | 0.950 |
Cl3—C40 | 1.752 (3) | C30—H30 | 0.950 |
Cl4—C46 | 1.747 (3) | C31—C32 | 1.394 (5) |
C1—N21 | 1.372 (4) | C31—C36 | 1.399 (4) |
C1—C20 | 1.408 (5) | C32—C33 | 1.393 (5) |
C1—C2 | 1.435 (4) | C32—H32 | 0.950 |
C2—C3 | 1.349 (5) | C33—C34 | 1.381 (5) |
C2—H2 | 0.950 | C33—H33 | 0.950 |
C3—C4 | 1.447 (4) | C34—C35 | 1.382 (5) |
C3—H3 | 0.950 | C35—C36 | 1.391 (5) |
C4—N21 | 1.381 (4) | C35—H35 | 0.950 |
C4—C5 | 1.413 (5) | C36—H36 | 0.950 |
C5—C6 | 1.406 (4) | C37—C42 | 1.392 (5) |
C5—C25 | 1.504 (4) | C37—C38 | 1.392 (4) |
C6—N22 | 1.381 (4) | C38—C39 | 1.400 (4) |
C6—C7 | 1.436 (5) | C38—H38 | 0.950 |
C7—C8 | 1.342 (5) | C39—C40 | 1.383 (5) |
C7—H7 | 0.950 | C39—H39 | 0.950 |
C8—C9 | 1.446 (5) | C40—C41 | 1.380 (5) |
C8—H8 | 0.950 | C41—C42 | 1.394 (5) |
C9—N22 | 1.383 (4) | C41—H41 | 0.950 |
C9—C10 | 1.402 (4) | C42—H42 | 0.950 |
C10—C11 | 1.415 (5) | C43—C48 | 1.384 (5) |
C10—C31 | 1.489 (4) | C43—C44 | 1.401 (5) |
C11—N23 | 1.384 (4) | C44—C45 | 1.390 (5) |
C11—C12 | 1.443 (4) | C44—H44 | 0.950 |
C12—C13 | 1.348 (5) | C45—C46 | 1.383 (5) |
C12—H12 | 0.950 | C45—H45 | 0.950 |
C13—C14 | 1.437 (4) | C46—C47 | 1.384 (5) |
C13—H13 | 0.950 | C47—C48 | 1.387 (5) |
C14—N23 | 1.376 (4) | C47—H47 | 0.950 |
C14—C15 | 1.397 (5) | C48—H48 | 0.950 |
C15—C16 | 1.397 (4) | C49—C54 | 1.378 (5) |
C15—C37 | 1.497 (4) | C49—C50 | 1.389 (6) |
C16—N24 | 1.387 (4) | C49—H49 | 0.950 |
C16—C17 | 1.451 (5) | C50—C51 | 1.388 (6) |
C17—C18 | 1.353 (5) | C50—H50 | 0.950 |
C17—H17 | 0.950 | C51—C52 | 1.395 (5) |
C18—C19 | 1.444 (5) | C51—H51 | 0.950 |
C18—H18 | 0.950 | C52—C53 | 1.372 (6) |
C19—N24 | 1.378 (4) | C52—H52 | 0.950 |
C19—C20 | 1.402 (4) | C53—C54 | 1.378 (5) |
C20—C43 | 1.503 (5) | C53—H53 | 0.950 |
C25—C30 | 1.391 (5) | C54—N55 | 1.466 (5) |
C25—C26 | 1.393 (5) | N55—O56 | 1.224 (4) |
C26—C27 | 1.396 (4) | N55—O57 | 1.229 (4) |
N23—Zn—N21 | 177.96 (11) | C26—C27—H27 | 120.3 |
N23—Zn—N24 | 90.09 (11) | C27—C28—C29 | 121.5 (3) |
N21—Zn—N24 | 89.95 (11) | C27—C28—Cl1 | 119.1 (3) |
N23—Zn—N22 | 90.01 (11) | C29—C28—Cl1 | 119.4 (3) |
N21—Zn—N22 | 90.10 (11) | C28—C29—C30 | 118.7 (3) |
N24—Zn—N22 | 175.73 (11) | C28—C29—H29 | 120.7 |
N21—C1—C20 | 125.0 (3) | C30—C29—H29 | 120.7 |
N21—C1—C2 | 110.3 (3) | C25—C30—C29 | 121.4 (3) |
C20—C1—C2 | 124.5 (3) | C25—C30—H30 | 119.3 |
C3—C2—C1 | 107.3 (3) | C29—C30—H30 | 119.3 |
C3—C2—H2 | 126.3 | C32—C31—C36 | 117.7 (3) |
C1—C2—H2 | 126.3 | C32—C31—C10 | 121.6 (3) |
C2—C3—C4 | 106.9 (3) | C36—C31—C10 | 120.6 (3) |
C2—C3—H3 | 126.5 | C33—C32—C31 | 121.9 (3) |
C4—C3—H3 | 126.5 | C33—C32—H32 | 119.1 |
N21—C4—C5 | 124.8 (3) | C31—C32—H32 | 119.1 |
N21—C4—C3 | 109.6 (3) | C34—C33—C32 | 118.5 (3) |
C5—C4—C3 | 125.6 (3) | C34—C33—H33 | 120.7 |
C6—C5—C4 | 125.4 (3) | C32—C33—H33 | 120.7 |
C6—C5—C25 | 118.1 (3) | C33—C34—C35 | 121.6 (3) |
C4—C5—C25 | 116.5 (3) | C33—C34—Cl2 | 119.3 (3) |
N22—C6—C5 | 124.7 (3) | C35—C34—Cl2 | 119.1 (3) |
N22—C6—C7 | 108.8 (3) | C34—C35—C36 | 118.9 (3) |
C5—C6—C7 | 126.5 (3) | C34—C35—H35 | 120.5 |
C8—C7—C6 | 108.1 (3) | C36—C35—H35 | 120.5 |
C8—C7—H7 | 125.9 | C35—C36—C31 | 121.4 (3) |
C6—C7—H7 | 125.9 | C35—C36—H36 | 119.3 |
C7—C8—C9 | 107.3 (3) | C31—C36—H36 | 119.3 |
C7—C8—H8 | 126.3 | C42—C37—C38 | 118.3 (3) |
C9—C8—H8 | 126.3 | C42—C37—C15 | 121.4 (3) |
N22—C9—C10 | 125.5 (3) | C38—C37—C15 | 120.2 (3) |
N22—C9—C8 | 108.8 (3) | C37—C38—C39 | 121.1 (3) |
C10—C9—C8 | 125.7 (3) | C37—C38—H38 | 119.4 |
C9—C10—C11 | 124.3 (3) | C39—C38—H38 | 119.4 |
C9—C10—C31 | 118.7 (3) | C40—C39—C38 | 118.7 (3) |
C11—C10—C31 | 117.0 (3) | C40—C39—H39 | 120.7 |
N23—C11—C10 | 124.7 (3) | C38—C39—H39 | 120.7 |
N23—C11—C12 | 109.5 (3) | C41—C40—C39 | 121.7 (3) |
C10—C11—C12 | 125.7 (3) | C41—C40—Cl3 | 119.6 (3) |
C13—C12—C11 | 106.6 (3) | C39—C40—Cl3 | 118.7 (2) |
C13—C12—H12 | 126.7 | C40—C41—C42 | 118.7 (3) |
C11—C12—H12 | 126.7 | C40—C41—H41 | 120.6 |
C12—C13—C14 | 108.2 (3) | C42—C41—H41 | 120.6 |
C12—C13—H13 | 125.9 | C37—C42—C41 | 121.4 (3) |
C14—C13—H13 | 125.9 | C37—C42—H42 | 119.3 |
N23—C14—C15 | 125.3 (3) | C41—C42—H42 | 119.3 |
N23—C14—C13 | 109.1 (3) | C48—C43—C44 | 118.4 (3) |
C15—C14—C13 | 125.6 (3) | C48—C43—C20 | 120.9 (3) |
C16—C15—C14 | 125.1 (3) | C44—C43—C20 | 120.6 (3) |
C16—C15—C37 | 117.7 (3) | C45—C44—C43 | 120.7 (4) |
C14—C15—C37 | 117.2 (3) | C45—C44—H44 | 119.7 |
N24—C16—C15 | 124.5 (3) | C43—C44—H44 | 119.7 |
N24—C16—C17 | 109.6 (3) | C46—C45—C44 | 119.2 (3) |
C15—C16—C17 | 125.8 (3) | C46—C45—H45 | 120.4 |
C18—C17—C16 | 106.9 (3) | C44—C45—H45 | 120.4 |
C18—C17—H17 | 126.5 | C45—C46—C47 | 121.2 (3) |
C16—C17—H17 | 126.5 | C45—C46—Cl4 | 120.0 (3) |
C17—C18—C19 | 107.4 (3) | C47—C46—Cl4 | 118.9 (3) |
C17—C18—H18 | 126.3 | C46—C47—C48 | 118.9 (4) |
C19—C18—H18 | 126.3 | C46—C47—H47 | 120.6 |
N24—C19—C20 | 124.3 (3) | C48—C47—H47 | 120.6 |
N24—C19—C18 | 110.0 (3) | C43—C48—C47 | 121.6 (3) |
C20—C19—C18 | 125.7 (3) | C43—C48—H48 | 119.2 |
C19—C20—C1 | 125.3 (3) | C47—C48—H48 | 119.2 |
C19—C20—C43 | 118.1 (3) | C54—C49—C50 | 118.3 (3) |
C1—C20—C43 | 116.6 (3) | C54—C49—H49 | 120.8 |
C1—N21—C4 | 105.8 (3) | C50—C49—H49 | 120.8 |
C1—N21—Zn | 126.7 (2) | C51—C50—C49 | 120.4 (3) |
C4—N21—Zn | 127.2 (2) | C51—C50—H50 | 119.8 |
C6—N22—C9 | 106.8 (3) | C49—C50—H50 | 119.8 |
C6—N22—Zn | 126.5 (2) | C50—C51—C52 | 119.2 (4) |
C9—N22—Zn | 126.0 (2) | C50—C51—H51 | 120.4 |
C14—N23—C11 | 106.4 (3) | C52—C51—H51 | 120.4 |
C14—N23—Zn | 126.1 (2) | C53—C52—C51 | 121.0 (4) |
C11—N23—Zn | 126.5 (2) | C53—C52—H52 | 119.5 |
C19—N24—C16 | 106.0 (3) | C51—C52—H52 | 119.5 |
C19—N24—Zn | 127.1 (2) | C52—C53—C54 | 118.4 (3) |
C16—N24—Zn | 126.4 (2) | C52—C53—H53 | 120.8 |
C30—C25—C26 | 118.6 (3) | C54—C53—H53 | 120.8 |
C30—C25—C5 | 119.5 (3) | C49—C54—C53 | 122.6 (4) |
C26—C25—C5 | 121.8 (3) | C49—C54—N55 | 118.5 (3) |
C25—C26—C27 | 120.4 (3) | C53—C54—N55 | 118.9 (3) |
C25—C26—H26 | 119.8 | O56—N55—O57 | 123.5 (3) |
C27—C26—H26 | 119.8 | O56—N55—C54 | 118.9 (3) |
C28—C27—C26 | 119.4 (3) | O57—N55—C54 | 117.6 (3) |
C28—C27—H27 | 120.3 |
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