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
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.006 Å
- Disorder in main residue
- R factor = 0.060
- wR factor = 0.155
- Data-to-parameter ratio = 16.1
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C50
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C43 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C39 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C44 PLAT301_ALERT_3_C Main Residue Disorder ......................... 13.00 Perc.
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion
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 |