Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805026243/hg6226sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805026243/hg6226Isup2.hkl |
CCDC reference: 283929
Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2000); software used to prepare material for publication: SHELXL97.
[Zn(C13H8NO2)2(C12H8N2)]·0.5C13H9NO2 | Z = 2 |
Mr = 771.59 | F(000) = 794 |
Triclinic, P1 | Dx = 1.453 Mg m−3 |
Hall symbol: -p 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.5062 (6) Å | Cell parameters from 4173 reflections |
b = 11.4587 (7) Å | θ = 2.2–25.3° |
c = 16.5322 (11) Å | µ = 0.75 mm−1 |
α = 92.931 (1)° | T = 293 K |
β = 101.219 (1)° | Plate, colorless |
γ = 90.509 (1)° | 0.36 × 0.16 × 0.13 mm |
V = 1763.78 (19) Å3 |
Bruker APEX area-detector diffractometer | 7498 independent reflections |
Radiation source: fine-focus sealed tube | 5775 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.024 |
φ and ω scans | θmax = 27.0°, θmin = 1.3° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −12→12 |
Tmin = 0.773, Tmax = 0.909 | k = −14→14 |
14563 measured reflections | l = −21→21 |
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)] = 0.060 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.156 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.082P)2 + 0.7982P] where P = (Fo2 + 2Fc2)/3 |
7498 reflections | (Δ/σ)max = 0.001 |
465 parameters | Δρmax = 0.68 e Å−3 |
10 restraints | Δρmin = −0.43 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) | |
Zn1 | 0.62156 (4) | 0.42749 (3) | 0.75451 (2) | 0.03705 (14) | |
O1 | 0.7257 (3) | 0.5767 (2) | 0.80792 (15) | 0.0516 (6) | |
O2 | 0.5358 (3) | 0.2807 (2) | 0.69113 (14) | 0.0475 (6) | |
N1 | 0.8175 (3) | 0.4005 (3) | 0.70540 (17) | 0.0449 (7) | |
O4 | 1.0013 (3) | 0.4554 (3) | 0.64876 (16) | 0.0621 (7) | |
N3 | 0.4849 (3) | 0.5205 (2) | 0.66132 (16) | 0.0415 (6) | |
O5 | 0.3358 (3) | 0.5460 (2) | 0.54126 (14) | 0.0494 (6) | |
N5 | 0.4466 (3) | 0.4267 (2) | 0.82815 (16) | 0.0402 (6) | |
N6 | 0.7132 (3) | 0.3437 (3) | 0.87096 (17) | 0.0457 (7) | |
C1 | 0.8170 (4) | 0.6441 (3) | 0.7818 (2) | 0.0493 (9) | |
C2 | 0.8352 (5) | 0.7608 (4) | 0.8117 (3) | 0.0655 (11) | |
H2 | 0.7811 | 0.7881 | 0.8496 | 0.079* | |
C3 | 0.9293 (5) | 0.8363 (4) | 0.7874 (3) | 0.0751 (13) | |
H3 | 0.9372 | 0.9133 | 0.8087 | 0.090* | |
C4 | 1.0114 (5) | 0.8001 (4) | 0.7325 (3) | 0.0803 (15) | |
H4 | 1.0749 | 0.8519 | 0.7161 | 0.096* | |
C5 | 0.9996 (4) | 0.6863 (4) | 0.7018 (3) | 0.0665 (11) | |
H5 | 1.0565 | 0.6610 | 0.6647 | 0.080* | |
C6 | 0.9031 (4) | 0.6073 (3) | 0.7252 (2) | 0.0503 (9) | |
C7 | 0.8996 (4) | 0.4867 (3) | 0.6941 (2) | 0.0472 (8) | |
C8 | 0.8678 (4) | 0.3007 (3) | 0.6670 (2) | 0.0479 (8) | |
C9 | 0.8273 (4) | 0.1842 (4) | 0.6626 (2) | 0.0568 (10) | |
H9 | 0.7520 | 0.1585 | 0.6861 | 0.068* | |
C10 | 0.9049 (4) | 0.1070 (4) | 0.6211 (3) | 0.0658 (11) | |
H10 | 0.8813 | 0.0276 | 0.6166 | 0.079* | |
C11 | 1.0150 (5) | 0.1461 (5) | 0.5870 (3) | 0.0748 (13) | |
H11 | 1.0643 | 0.0918 | 0.5599 | 0.090* | |
C12 | 1.0563 (5) | 0.2609 (5) | 0.5908 (3) | 0.0754 (13) | |
H12 | 1.1308 | 0.2867 | 0.5667 | 0.091* | |
C13 | 0.9809 (4) | 0.3349 (4) | 0.6322 (2) | 0.0582 (10) | |
C14 | 0.4699 (3) | 0.2621 (3) | 0.6145 (2) | 0.0425 (8) | |
C15 | 0.4476 (4) | 0.1462 (3) | 0.5813 (2) | 0.0534 (9) | |
H15 | 0.4817 | 0.0854 | 0.6144 | 0.064* | |
C16 | 0.3778 (4) | 0.1202 (4) | 0.5022 (3) | 0.0573 (10) | |
H16 | 0.3648 | 0.0424 | 0.4829 | 0.069* | |
C17 | 0.3262 (4) | 0.2071 (4) | 0.4500 (2) | 0.0573 (10) | |
H17 | 0.2808 | 0.1885 | 0.3957 | 0.069* | |
C18 | 0.3430 (4) | 0.3203 (3) | 0.4796 (2) | 0.0489 (8) | |
H18 | 0.3070 | 0.3792 | 0.4451 | 0.059* | |
C19 | 0.4139 (3) | 0.3507 (3) | 0.5617 (2) | 0.0408 (7) | |
C20 | 0.4175 (3) | 0.4713 (3) | 0.59140 (19) | 0.0397 (7) | |
C21 | 0.4409 (4) | 0.6371 (3) | 0.6600 (2) | 0.0411 (7) | |
C22 | 0.4724 (4) | 0.7292 (3) | 0.7190 (2) | 0.0527 (9) | |
H22 | 0.5320 | 0.7205 | 0.7700 | 0.063* | |
C23 | 0.4094 (5) | 0.8354 (3) | 0.6973 (3) | 0.0622 (11) | |
H23 | 0.4283 | 0.8997 | 0.7347 | 0.075* | |
C24 | 0.3202 (5) | 0.8476 (4) | 0.6226 (3) | 0.0653 (11) | |
H24 | 0.2797 | 0.9199 | 0.6109 | 0.078* | |
C25 | 0.2890 (5) | 0.7559 (4) | 0.5643 (3) | 0.0637 (11) | |
H25 | 0.2295 | 0.7640 | 0.5132 | 0.076* | |
C26 | 0.3510 (4) | 0.6527 (3) | 0.5865 (2) | 0.0462 (8) | |
C27 | 0.4837 (4) | 0.3816 (3) | 0.90330 (19) | 0.0387 (7) | |
C28 | 0.3137 (4) | 0.4641 (3) | 0.8057 (2) | 0.0512 (9) | |
H28 | 0.2864 | 0.4931 | 0.7536 | 0.061* | |
C29 | 0.2129 (4) | 0.4618 (4) | 0.8568 (2) | 0.0566 (10) | |
H29 | 0.1208 | 0.4891 | 0.8389 | 0.068* | |
C30 | 0.2509 (4) | 0.4192 (3) | 0.9332 (2) | 0.0566 (10) | |
H30 | 0.1855 | 0.4183 | 0.9683 | 0.068* | |
C31 | 0.3898 (4) | 0.3767 (3) | 0.9586 (2) | 0.0459 (8) | |
C32 | 0.4397 (5) | 0.3320 (3) | 1.0386 (2) | 0.0577 (10) | |
H32 | 0.3781 | 0.3296 | 1.0759 | 0.069* | |
C33 | 0.5740 (5) | 0.2939 (3) | 1.0600 (2) | 0.0584 (10) | |
H33 | 0.6040 | 0.2650 | 1.1120 | 0.070* | |
C34 | 0.6712 (4) | 0.2966 (3) | 1.0053 (2) | 0.0486 (8) | |
C35 | 0.8135 (5) | 0.2604 (4) | 1.0261 (2) | 0.0654 (11) | |
H35 | 0.8480 | 0.2321 | 1.0778 | 0.078* | |
C36 | 0.9009 (5) | 0.2669 (4) | 0.9703 (3) | 0.0718 (12) | |
H36 | 0.9959 | 0.2441 | 0.9836 | 0.086* | |
C37 | 0.8461 (4) | 0.3082 (4) | 0.8929 (2) | 0.0605 (10) | |
H37 | 0.9062 | 0.3109 | 0.8548 | 0.073* | |
C38 | 0.6268 (4) | 0.3399 (3) | 0.92652 (19) | 0.0403 (7) | |
O3 | 0.8284 (12) | −0.0278 (10) | 1.0071 (7) | 0.143 (3)* | 0.50 |
H3A | 0.7655 | −0.0139 | 0.9674 | 0.215* | 0.50 |
N7 | 0.5585 (6) | 0.0307 (6) | 0.9371 (4) | 0.071 (2)* | 0.50 |
O6 | 0.3834 (6) | −0.0003 (6) | 1.0087 (3) | 0.0790 (18)* | 0.50 |
C39 | 0.7672 (7) | −0.0594 (6) | 1.0702 (3) | 0.072 (2)* | 0.50 |
C40 | 0.8629 (4) | −0.1055 (7) | 1.1347 (5) | 0.075 (3)* | 0.50 |
H40 | 0.9595 | −0.1107 | 1.1322 | 0.091* | 0.50 |
C41 | 0.8142 (7) | −0.1437 (6) | 1.2030 (3) | 0.063 (2)* | 0.50 |
H41 | 0.8782 | −0.1745 | 1.2462 | 0.076* | 0.50 |
C42 | 0.6697 (8) | −0.1359 (6) | 1.2068 (3) | 0.071 (2)* | 0.50 |
H42 | 0.6371 | −0.1614 | 1.2525 | 0.085* | 0.50 |
C43 | 0.5741 (5) | −0.0898 (7) | 1.1423 (5) | 0.077 (3)* | 0.50 |
H43 | 0.4774 | −0.0845 | 1.1448 | 0.092* | 0.50 |
C44 | 0.6228 (6) | −0.0516 (6) | 1.0740 (3) | 0.0482 (17)* | 0.50 |
C45 | 0.5271 (7) | −0.0079 (9) | 1.0088 (5) | 0.061 (2)* | 0.50 |
C46 | 0.4321 (5) | 0.0680 (7) | 0.8924 (4) | 0.069 (2)* | 0.50 |
C47 | 0.4012 (7) | 0.1180 (7) | 0.8163 (4) | 0.079 (3)* | 0.50 |
H47 | 0.4746 | 0.1330 | 0.7881 | 0.095* | 0.50 |
C48 | 0.2608 (9) | 0.1456 (7) | 0.7823 (3) | 0.077 (3)* | 0.50 |
H48 | 0.2402 | 0.1791 | 0.7313 | 0.092* | 0.50 |
C49 | 0.1512 (5) | 0.1233 (7) | 0.8244 (5) | 0.078 (3)* | 0.50 |
H49 | 0.0573 | 0.1418 | 0.8016 | 0.094* | 0.50 |
C50 | 0.1820 (6) | 0.0733 (8) | 0.9005 (5) | 0.106 (4)* | 0.50 |
H50 | 0.1087 | 0.0583 | 0.9287 | 0.128* | 0.50 |
C51 | 0.3225 (7) | 0.0457 (7) | 0.9346 (3) | 0.071 (3)* | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0373 (2) | 0.0424 (2) | 0.0310 (2) | −0.00467 (15) | 0.00604 (15) | 0.00097 (14) |
O1 | 0.0582 (15) | 0.0509 (15) | 0.0453 (14) | −0.0160 (12) | 0.0108 (12) | −0.0029 (11) |
O2 | 0.0529 (14) | 0.0443 (13) | 0.0419 (13) | −0.0027 (11) | 0.0017 (11) | −0.0014 (10) |
N1 | 0.0391 (15) | 0.0556 (18) | 0.0395 (15) | −0.0021 (13) | 0.0062 (12) | 0.0046 (13) |
O4 | 0.0431 (15) | 0.091 (2) | 0.0560 (16) | −0.0075 (14) | 0.0177 (12) | 0.0065 (15) |
N3 | 0.0471 (16) | 0.0436 (16) | 0.0332 (14) | −0.0049 (12) | 0.0078 (12) | −0.0012 (12) |
O5 | 0.0479 (14) | 0.0566 (15) | 0.0402 (13) | −0.0050 (11) | −0.0003 (11) | 0.0043 (11) |
N5 | 0.0429 (16) | 0.0442 (16) | 0.0313 (13) | −0.0089 (12) | 0.0030 (11) | −0.0009 (11) |
N6 | 0.0429 (16) | 0.0524 (18) | 0.0408 (15) | −0.0039 (13) | 0.0049 (13) | 0.0072 (13) |
C1 | 0.046 (2) | 0.053 (2) | 0.0431 (19) | −0.0107 (16) | −0.0049 (16) | 0.0040 (16) |
C2 | 0.068 (3) | 0.059 (3) | 0.065 (3) | −0.017 (2) | 0.003 (2) | 0.000 (2) |
C3 | 0.074 (3) | 0.054 (3) | 0.089 (3) | −0.025 (2) | −0.003 (3) | 0.003 (2) |
C4 | 0.062 (3) | 0.075 (3) | 0.102 (4) | −0.026 (2) | 0.006 (3) | 0.027 (3) |
C5 | 0.054 (2) | 0.073 (3) | 0.074 (3) | −0.008 (2) | 0.014 (2) | 0.017 (2) |
C6 | 0.0393 (19) | 0.059 (2) | 0.049 (2) | −0.0090 (16) | −0.0025 (16) | 0.0139 (17) |
C7 | 0.0356 (18) | 0.067 (2) | 0.0371 (18) | −0.0041 (16) | 0.0005 (14) | 0.0101 (16) |
C8 | 0.0410 (19) | 0.063 (2) | 0.0370 (18) | 0.0054 (17) | 0.0008 (15) | −0.0015 (16) |
C9 | 0.045 (2) | 0.072 (3) | 0.051 (2) | 0.0051 (19) | 0.0035 (17) | −0.0005 (19) |
C10 | 0.053 (2) | 0.073 (3) | 0.064 (3) | 0.009 (2) | −0.006 (2) | −0.010 (2) |
C11 | 0.052 (3) | 0.097 (4) | 0.071 (3) | 0.021 (2) | 0.006 (2) | −0.020 (3) |
C12 | 0.049 (2) | 0.109 (4) | 0.068 (3) | 0.002 (3) | 0.019 (2) | −0.013 (3) |
C13 | 0.045 (2) | 0.078 (3) | 0.050 (2) | −0.0047 (19) | 0.0054 (17) | 0.000 (2) |
C14 | 0.0323 (16) | 0.051 (2) | 0.0435 (19) | −0.0084 (14) | 0.0094 (14) | −0.0060 (15) |
C15 | 0.050 (2) | 0.051 (2) | 0.057 (2) | −0.0020 (17) | 0.0082 (18) | −0.0058 (17) |
C16 | 0.052 (2) | 0.055 (2) | 0.061 (2) | −0.0060 (18) | 0.0095 (19) | −0.0220 (19) |
C17 | 0.050 (2) | 0.074 (3) | 0.043 (2) | −0.0143 (19) | 0.0040 (17) | −0.0180 (19) |
C18 | 0.046 (2) | 0.060 (2) | 0.0419 (19) | −0.0066 (17) | 0.0115 (16) | 0.0003 (16) |
C19 | 0.0387 (17) | 0.0450 (19) | 0.0399 (17) | −0.0106 (14) | 0.0130 (14) | −0.0049 (14) |
C20 | 0.0364 (17) | 0.050 (2) | 0.0336 (16) | −0.0069 (14) | 0.0094 (14) | 0.0057 (14) |
C21 | 0.0442 (18) | 0.0407 (18) | 0.0416 (18) | 0.0003 (14) | 0.0154 (15) | 0.0067 (14) |
C22 | 0.061 (2) | 0.058 (2) | 0.0398 (19) | −0.0023 (18) | 0.0112 (17) | 0.0023 (16) |
C23 | 0.077 (3) | 0.047 (2) | 0.064 (3) | 0.000 (2) | 0.021 (2) | −0.0066 (19) |
C24 | 0.072 (3) | 0.045 (2) | 0.079 (3) | 0.009 (2) | 0.013 (2) | 0.011 (2) |
C25 | 0.064 (3) | 0.063 (3) | 0.061 (3) | 0.003 (2) | 0.003 (2) | 0.016 (2) |
C26 | 0.0443 (19) | 0.050 (2) | 0.0445 (19) | −0.0039 (16) | 0.0089 (15) | 0.0032 (16) |
C27 | 0.0469 (19) | 0.0355 (17) | 0.0338 (16) | −0.0101 (14) | 0.0099 (14) | −0.0049 (13) |
C28 | 0.046 (2) | 0.061 (2) | 0.044 (2) | −0.0072 (17) | 0.0046 (16) | −0.0009 (17) |
C29 | 0.043 (2) | 0.067 (3) | 0.059 (2) | −0.0057 (18) | 0.0102 (18) | −0.0012 (19) |
C30 | 0.054 (2) | 0.063 (2) | 0.058 (2) | −0.0117 (18) | 0.0268 (19) | −0.0078 (19) |
C31 | 0.055 (2) | 0.0448 (19) | 0.0386 (18) | −0.0126 (16) | 0.0146 (16) | −0.0049 (14) |
C32 | 0.080 (3) | 0.057 (2) | 0.041 (2) | −0.012 (2) | 0.024 (2) | −0.0004 (17) |
C33 | 0.085 (3) | 0.058 (2) | 0.0327 (18) | −0.004 (2) | 0.0126 (19) | 0.0059 (16) |
C34 | 0.059 (2) | 0.047 (2) | 0.0377 (18) | −0.0055 (17) | 0.0047 (16) | 0.0021 (15) |
C35 | 0.077 (3) | 0.071 (3) | 0.044 (2) | 0.003 (2) | −0.002 (2) | 0.0147 (19) |
C36 | 0.054 (2) | 0.089 (3) | 0.070 (3) | 0.015 (2) | 0.001 (2) | 0.023 (2) |
C37 | 0.051 (2) | 0.080 (3) | 0.052 (2) | 0.005 (2) | 0.0113 (18) | 0.014 (2) |
C38 | 0.051 (2) | 0.0365 (17) | 0.0322 (16) | −0.0085 (14) | 0.0071 (14) | −0.0023 (13) |
Zn1—O2 | 2.013 (2) | C22—H22 | 0.9300 |
Zn1—O1 | 2.039 (2) | C23—C24 | 1.370 (6) |
Zn1—N3 | 2.147 (3) | C23—H23 | 0.9300 |
Zn1—N1 | 2.190 (3) | C24—C25 | 1.379 (6) |
Zn1—N6 | 2.222 (3) | C24—H24 | 0.9300 |
Zn1—N5 | 2.245 (3) | C25—C26 | 1.361 (5) |
O1—C1 | 1.306 (4) | C25—H25 | 0.9300 |
O2—C14 | 1.306 (4) | C27—C31 | 1.400 (5) |
N1—C7 | 1.297 (4) | C27—C38 | 1.433 (5) |
N1—C8 | 1.412 (5) | C28—C29 | 1.396 (5) |
O4—C7 | 1.373 (4) | C28—H28 | 0.9300 |
O4—C13 | 1.398 (5) | C29—C30 | 1.361 (6) |
N3—C20 | 1.305 (4) | C29—H29 | 0.9300 |
N3—C21 | 1.404 (4) | C30—C31 | 1.404 (5) |
O5—C20 | 1.363 (4) | C30—H30 | 0.9300 |
O5—C26 | 1.391 (4) | C31—C32 | 1.438 (5) |
N5—C28 | 1.327 (4) | C32—C33 | 1.340 (6) |
N5—C27 | 1.354 (4) | C32—H32 | 0.9300 |
N6—C37 | 1.319 (5) | C33—C34 | 1.414 (5) |
N6—C38 | 1.347 (4) | C33—H33 | 0.9300 |
C1—C2 | 1.399 (5) | C34—C35 | 1.401 (6) |
C1—C6 | 1.410 (5) | C34—C38 | 1.405 (5) |
C2—C3 | 1.368 (6) | C35—C36 | 1.361 (6) |
C2—H2 | 0.9300 | C35—H35 | 0.9300 |
C3—C4 | 1.359 (7) | C36—C37 | 1.392 (6) |
C3—H3 | 0.9300 | C36—H36 | 0.9300 |
C4—C5 | 1.370 (7) | C37—H37 | 0.9300 |
C4—H4 | 0.9300 | O3—C39 | 1.353 (11) |
C5—C6 | 1.404 (5) | O3—H3A | 0.8200 |
C5—H5 | 0.9300 | N7—C46 | 1.367 (6) |
C6—C7 | 1.447 (5) | N7—C45 | 1.370 (7) |
C8—C13 | 1.376 (5) | O6—C45 | 1.370 (7) |
C8—C9 | 1.381 (5) | O6—C51 | 1.382 (6) |
C9—C10 | 1.395 (6) | C39—C40 | 1.3900 |
C9—H9 | 0.9300 | C39—C44 | 1.3900 |
C10—C11 | 1.364 (7) | C40—C41 | 1.3900 |
C10—H10 | 0.9300 | C40—H40 | 0.9300 |
C11—C12 | 1.365 (7) | C41—C42 | 1.3900 |
C11—H11 | 0.9300 | C41—H41 | 0.9300 |
C12—C13 | 1.358 (6) | C42—C43 | 1.3900 |
C12—H12 | 0.9300 | C42—H42 | 0.9300 |
C14—C15 | 1.409 (5) | C43—C44 | 1.3900 |
C14—C19 | 1.412 (5) | C43—H43 | 0.9300 |
C15—C16 | 1.363 (5) | C44—C45 | 1.387 (6) |
C15—H15 | 0.9300 | C46—C47 | 1.3900 |
C16—C17 | 1.381 (6) | C46—C51 | 1.3900 |
C16—H16 | 0.9300 | C47—C48 | 1.3900 |
C17—C18 | 1.359 (5) | C47—H47 | 0.9300 |
C17—H17 | 0.9300 | C48—C49 | 1.3900 |
C18—C19 | 1.418 (5) | C48—H48 | 0.9300 |
C18—H18 | 0.9300 | C49—C50 | 1.3900 |
C19—C20 | 1.441 (5) | C49—H49 | 0.9300 |
C21—C26 | 1.364 (5) | C50—C51 | 1.3900 |
C21—C22 | 1.390 (5) | C50—H50 | 0.9300 |
C22—C23 | 1.393 (5) | ||
O2—Zn1—O1 | 172.54 (10) | C22—C21—N3 | 131.0 (3) |
O2—Zn1—N3 | 86.21 (10) | C21—C22—C23 | 116.0 (4) |
O1—Zn1—N3 | 92.73 (10) | C21—C22—H22 | 122.0 |
O2—Zn1—N1 | 89.45 (10) | C23—C22—H22 | 122.0 |
O1—Zn1—N1 | 83.64 (11) | C24—C23—C22 | 121.9 (4) |
N3—Zn1—N1 | 104.11 (10) | C24—C23—H23 | 119.1 |
O2—Zn1—N6 | 96.53 (10) | C22—C23—H23 | 119.1 |
O1—Zn1—N6 | 86.58 (10) | C23—C24—C25 | 121.9 (4) |
N3—Zn1—N6 | 163.40 (11) | C23—C24—H24 | 119.1 |
N1—Zn1—N6 | 92.31 (10) | C25—C24—H24 | 119.1 |
O2—Zn1—N5 | 89.64 (10) | C26—C25—C24 | 115.6 (4) |
O1—Zn1—N5 | 97.74 (10) | C26—C25—H25 | 122.2 |
N3—Zn1—N5 | 89.60 (10) | C24—C25—H25 | 122.2 |
N1—Zn1—N5 | 166.17 (10) | C25—C26—C21 | 124.3 (4) |
N6—Zn1—N5 | 74.09 (10) | C25—C26—O5 | 128.0 (3) |
C1—O1—Zn1 | 130.1 (2) | C21—C26—O5 | 107.7 (3) |
C14—O2—Zn1 | 131.4 (2) | N5—C27—C31 | 122.8 (3) |
C7—N1—C8 | 105.8 (3) | N5—C27—C38 | 117.6 (3) |
C7—N1—Zn1 | 122.3 (3) | C31—C27—C38 | 119.7 (3) |
C8—N1—Zn1 | 131.0 (2) | N5—C28—C29 | 123.0 (3) |
C7—O4—C13 | 104.8 (3) | N5—C28—H28 | 118.5 |
C20—N3—C21 | 105.0 (3) | C29—C28—H28 | 118.5 |
C20—N3—Zn1 | 123.5 (2) | C30—C29—C28 | 119.2 (4) |
C21—N3—Zn1 | 131.5 (2) | C30—C29—H29 | 120.4 |
C20—O5—C26 | 104.6 (3) | C28—C29—H29 | 120.4 |
C28—N5—C27 | 117.9 (3) | C29—C30—C31 | 119.5 (3) |
C28—N5—Zn1 | 127.3 (2) | C29—C30—H30 | 120.3 |
C27—N5—Zn1 | 114.8 (2) | C31—C30—H30 | 120.3 |
C37—N6—C38 | 118.1 (3) | C27—C31—C30 | 117.6 (3) |
C37—N6—Zn1 | 126.1 (2) | C27—C31—C32 | 119.3 (4) |
C38—N6—Zn1 | 115.5 (2) | C30—C31—C32 | 123.2 (3) |
O1—C1—C2 | 119.5 (4) | C33—C32—C31 | 120.6 (4) |
O1—C1—C6 | 124.5 (3) | C33—C32—H32 | 119.7 |
C2—C1—C6 | 116.1 (4) | C31—C32—H32 | 119.7 |
C3—C2—C1 | 122.7 (5) | C32—C33—C34 | 121.5 (3) |
C3—C2—H2 | 118.7 | C32—C33—H33 | 119.3 |
C1—C2—H2 | 118.7 | C34—C33—H33 | 119.3 |
C4—C3—C2 | 120.8 (5) | C35—C34—C38 | 117.1 (3) |
C4—C3—H3 | 119.6 | C35—C34—C33 | 123.2 (3) |
C2—C3—H3 | 119.6 | C38—C34—C33 | 119.7 (4) |
C3—C4—C5 | 119.2 (4) | C36—C35—C34 | 119.7 (4) |
C3—C4—H4 | 120.4 | C36—C35—H35 | 120.2 |
C5—C4—H4 | 120.4 | C34—C35—H35 | 120.2 |
C4—C5—C6 | 121.2 (4) | C35—C36—C37 | 119.1 (4) |
C4—C5—H5 | 119.4 | C35—C36—H36 | 120.5 |
C6—C5—H5 | 119.4 | C37—C36—H36 | 120.5 |
C5—C6—C1 | 120.1 (4) | N6—C37—C36 | 123.2 (4) |
C5—C6—C7 | 119.0 (4) | N6—C37—H37 | 118.4 |
C1—C6—C7 | 120.8 (3) | C36—C37—H37 | 118.4 |
N1—C7—O4 | 113.8 (3) | N6—C38—C34 | 122.8 (3) |
N1—C7—C6 | 129.5 (3) | N6—C38—C27 | 117.9 (3) |
O4—C7—C6 | 116.6 (3) | C34—C38—C27 | 119.2 (3) |
C13—C8—C9 | 119.9 (4) | C46—N7—C45 | 106.0 (4) |
C13—C8—N1 | 108.2 (3) | C45—O6—C51 | 106.1 (4) |
C9—C8—N1 | 131.9 (3) | O3—C39—C40 | 113.8 (7) |
C8—C9—C10 | 116.6 (4) | O3—C39—C44 | 126.2 (7) |
C8—C9—H9 | 121.7 | C40—C39—C44 | 120.0 |
C10—C9—H9 | 121.7 | C41—C40—C39 | 120.0 |
C11—C10—C9 | 121.0 (5) | C41—C40—H40 | 120.0 |
C11—C10—H10 | 119.5 | C39—C40—H40 | 120.0 |
C9—C10—H10 | 119.5 | C40—C41—C42 | 120.0 |
C10—C11—C12 | 123.2 (4) | C40—C41—H41 | 120.0 |
C10—C11—H11 | 118.4 | C42—C41—H41 | 120.0 |
C12—C11—H11 | 118.4 | C43—C42—C41 | 120.0 |
C13—C12—C11 | 115.2 (4) | C43—C42—H42 | 120.0 |
C13—C12—H12 | 122.4 | C41—C42—H42 | 120.0 |
C11—C12—H12 | 122.4 | C42—C43—C44 | 120.0 |
C12—C13—C8 | 124.2 (4) | C42—C43—H43 | 120.0 |
C12—C13—O4 | 128.3 (4) | C44—C43—H43 | 120.0 |
C8—C13—O4 | 107.5 (3) | C45—C44—C43 | 120.1 (7) |
O2—C14—C15 | 119.0 (3) | C45—C44—C39 | 119.9 (7) |
O2—C14—C19 | 124.6 (3) | C43—C44—C39 | 120.0 |
C15—C14—C19 | 116.4 (3) | O6—C45—N7 | 111.1 (4) |
C16—C15—C14 | 122.3 (4) | O6—C45—C44 | 122.2 (7) |
C16—C15—H15 | 118.9 | N7—C45—C44 | 126.7 (6) |
C14—C15—H15 | 118.9 | N7—C46—C47 | 131.0 (5) |
C15—C16—C17 | 121.3 (4) | N7—C46—C51 | 109.0 (5) |
C15—C16—H16 | 119.3 | C47—C46—C51 | 120.0 |
C17—C16—H16 | 119.3 | C46—C47—C48 | 120.0 |
C18—C17—C16 | 118.7 (3) | C46—C47—H47 | 120.0 |
C18—C17—H17 | 120.7 | C48—C47—H47 | 120.0 |
C16—C17—H17 | 120.7 | C49—C48—C47 | 120.0 |
C17—C18—C19 | 121.6 (4) | C49—C48—H48 | 120.0 |
C17—C18—H18 | 119.2 | C47—C48—H48 | 120.0 |
C19—C18—H18 | 119.2 | C50—C49—C48 | 120.0 |
C14—C19—C18 | 119.8 (3) | C50—C49—H49 | 120.0 |
C14—C19—C20 | 121.2 (3) | C48—C49—H49 | 120.0 |
C18—C19—C20 | 118.8 (3) | C49—C50—C51 | 120.0 |
N3—C20—O5 | 114.0 (3) | C49—C50—H50 | 120.0 |
N3—C20—C19 | 129.5 (3) | C51—C50—H50 | 120.0 |
O5—C20—C19 | 116.5 (3) | O6—C51—C50 | 132.2 (5) |
C26—C21—C22 | 120.3 (3) | O6—C51—C46 | 107.8 (5) |
C26—C21—N3 | 108.7 (3) | C50—C51—C46 | 120.0 |