Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270107008633/gd3092sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108270107008633/gd3092Isup2.hkl |
CCDC reference: 645511
Data collection: X-AREA (Stoe & Cie, 2002); cell refinement: X-AREA; data reduction: X-RED32 (Stoe & Cie, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
[Zn(C15H11N7O4)(H2O)2](PF6)(NO3)·3H2O | Z = 2 |
Mr = 715.74 | F(000) = 724 |
Triclinic, P1 | Dx = 1.841 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 8.8127 (7) Å | Cell parameters from 14841 reflections |
b = 11.5868 (9) Å | θ = 1.8–28.0° |
c = 13.5365 (11) Å | µ = 1.13 mm−1 |
α = 81.433 (6)° | T = 296 K |
β = 77.957 (6)° | Prism, yellow |
γ = 73.665 (6)° | 0.64 × 0.43 × 0.24 mm |
V = 1291.22 (18) Å3 |
Stoe IPDS-II diffractometer | 6038 independent reflections |
Radiation source: sealed X-ray tube, 12 x 0.4 mm long-fine focus | 5161 reflections with I > 2σ(I) |
Plane graphite monochromator | Rint = 0.034 |
Detector resolution: 6.67 pixels mm-1 | θmax = 27.8°, θmin = 2.3° |
ω scans | h = −11→11 |
Absorption correction: integration (X-RED32; Stoe & Cie, 2002) | k = −15→15 |
Tmin = 0.669, Tmax = 0.836 | l = −17→16 |
18919 measured reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.030 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.083 | w = 1/[σ2(Fo2) + (0.0485P)2 + 0.2167P] where P = (Fo2 + 2Fc2)/3 |
S = 1.04 | (Δ/σ)max = 0.001 |
6038 reflections | Δρmax = 0.35 e Å−3 |
429 parameters | Δρmin = −0.34 e Å−3 |
10 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0030 (7) |
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 | ||
Zn1 | 0.56128 (2) | 0.385383 (16) | 0.726780 (16) | 0.03108 (7) | |
P1 | 0.27565 (7) | 0.03925 (5) | 0.89168 (5) | 0.05083 (15) | |
F1 | 0.4111 (2) | 0.10057 (17) | 0.89979 (15) | 0.0817 (5) | |
F2 | 0.3749 (2) | −0.08926 (15) | 0.92808 (18) | 0.0947 (6) | |
F3 | 0.1382 (2) | −0.01849 (16) | 0.87896 (15) | 0.0810 (5) | |
F4 | 0.1730 (2) | 0.16878 (14) | 0.85108 (15) | 0.0857 (5) | |
F5 | 0.1907 (3) | 0.06393 (18) | 1.00371 (14) | 0.0922 (6) | |
F6 | 0.3577 (2) | 0.01579 (17) | 0.77745 (13) | 0.0809 (5) | |
O1 | 0.74965 (16) | 0.41660 (11) | 0.61262 (10) | 0.0354 (3) | |
H1A | 0.8383 (17) | 0.396 (2) | 0.628 (2) | 0.054 (7)* | |
H1B | 0.737 (3) | 0.4848 (12) | 0.5856 (18) | 0.049 (7)* | |
O2 | 0.34621 (17) | 0.36206 (13) | 0.82151 (12) | 0.0411 (3) | |
H2A | 0.331 (3) | 0.2965 (14) | 0.842 (2) | 0.070 (9)* | |
H2B | 0.263 (2) | 0.404 (2) | 0.807 (2) | 0.071 (9)* | |
O3 | 0.61097 (19) | −0.13222 (11) | 0.56565 (12) | 0.0481 (4) | |
O4 | 0.52837 (17) | 0.25497 (10) | 0.62627 (11) | 0.0388 (3) | |
O5 | 0.0909 (2) | 0.86168 (13) | 0.52158 (13) | 0.0587 (4) | |
O6 | 0.40197 (16) | 0.49641 (10) | 0.61920 (10) | 0.0372 (3) | |
O7 | 1.04819 (19) | 0.52294 (14) | 0.77855 (14) | 0.0564 (4) | |
O8 | 0.8650 (2) | 0.64341 (16) | 0.70210 (16) | 0.0700 (5) | |
O9 | 0.9689 (3) | 0.71094 (17) | 0.80123 (19) | 0.0823 (6) | |
O10 | 0.70983 (19) | 0.63545 (12) | 0.50765 (12) | 0.0443 (3) | |
H10A | 0.694 (3) | 0.6969 (16) | 0.535 (2) | 0.063 (8)* | |
H10B | 0.641 (2) | 0.646 (2) | 0.4736 (17) | 0.053 (7)* | |
O11 | 1.0404 (2) | 0.34908 (16) | 0.65804 (16) | 0.0562 (4) | |
H11A | 1.034 (4) | 0.402 (2) | 0.694 (2) | 0.075 (10)* | |
H11B | 1.103 (3) | 0.358 (3) | 0.6050 (14) | 0.064 (9)* | |
O12 | −0.0874 (3) | 0.91021 (15) | 0.36087 (19) | 0.0745 (6) | |
H12A | −0.095 (4) | 0.855 (2) | 0.334 (2) | 0.082 (10)* | |
H12B | −0.047 (5) | 0.885 (4) | 0.4113 (19) | 0.110 (14)* | |
N1 | 0.67566 (18) | 0.39680 (13) | 0.85076 (11) | 0.0320 (3) | |
N2 | 0.70098 (18) | 0.19865 (12) | 0.77485 (12) | 0.0321 (3) | |
N3 | 0.73319 (19) | −0.09415 (12) | 0.68466 (13) | 0.0397 (4) | |
H3N | 0.7781 | −0.1697 | 0.6965 | 0.048* | |
N4 | 0.57755 (19) | 0.06123 (12) | 0.59374 (12) | 0.0350 (3) | |
H4N | 0.5230 | 0.0854 | 0.5454 | 0.042* | |
N5 | 0.48609 (18) | 0.57946 (12) | 0.76695 (12) | 0.0323 (3) | |
N6 | 0.2180 (2) | 0.84701 (13) | 0.65379 (14) | 0.0447 (4) | |
H6N | 0.1787 | 0.9227 | 0.6611 | 0.054* | |
N7 | 0.2467 (2) | 0.67921 (13) | 0.57134 (13) | 0.0384 (3) | |
H7N | 0.2246 | 0.6476 | 0.5242 | 0.046* | |
N8 | 0.9603 (2) | 0.62623 (15) | 0.76057 (14) | 0.0453 (4) | |
C1 | 0.6542 (2) | 0.50227 (16) | 0.88640 (14) | 0.0346 (4) | |
C2 | 0.7271 (3) | 0.5124 (2) | 0.96472 (16) | 0.0446 (4) | |
H2 | 0.7119 | 0.5870 | 0.9882 | 0.053* | |
C3 | 0.8228 (3) | 0.4091 (2) | 1.00719 (17) | 0.0487 (5) | |
H3 | 0.8730 | 0.4135 | 1.0600 | 0.058* | |
C4 | 0.8439 (2) | 0.2994 (2) | 0.97128 (16) | 0.0441 (4) | |
H4 | 0.9071 | 0.2289 | 0.9997 | 0.053* | |
C5 | 0.7685 (2) | 0.29677 (16) | 0.89164 (14) | 0.0350 (4) | |
C6 | 0.7807 (2) | 0.18665 (16) | 0.84530 (15) | 0.0376 (4) | |
H6 | 0.8438 | 0.1119 | 0.8667 | 0.045* | |
C7 | 0.6928 (2) | 0.10487 (14) | 0.72336 (14) | 0.0323 (3) | |
C8 | 0.7592 (2) | −0.01489 (15) | 0.73960 (15) | 0.0374 (4) | |
H8 | 0.8235 | −0.0434 | 0.7890 | 0.045* | |
C9 | 0.6401 (2) | −0.06020 (15) | 0.61210 (15) | 0.0355 (4) | |
C10 | 0.5948 (2) | 0.14764 (14) | 0.64621 (14) | 0.0318 (3) | |
C11 | 0.5471 (2) | 0.60389 (16) | 0.83566 (15) | 0.0369 (4) | |
H11 | 0.5250 | 0.6823 | 0.8531 | 0.044* | |
C12 | 0.3819 (2) | 0.66073 (14) | 0.70943 (14) | 0.0326 (3) | |
C13 | 0.3163 (2) | 0.77968 (16) | 0.71708 (16) | 0.0409 (4) | |
H13 | 0.3392 | 0.8162 | 0.7669 | 0.049* | |
C14 | 0.1780 (2) | 0.80077 (16) | 0.57883 (16) | 0.0408 (4) | |
C15 | 0.3465 (2) | 0.60453 (14) | 0.63195 (14) | 0.0319 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.03582 (11) | 0.02593 (10) | 0.03140 (12) | −0.00389 (7) | −0.01115 (8) | −0.00306 (7) |
P1 | 0.0547 (3) | 0.0403 (3) | 0.0531 (3) | −0.0147 (2) | 0.0030 (3) | −0.0038 (2) |
F1 | 0.0849 (11) | 0.0866 (11) | 0.0872 (13) | −0.0438 (10) | −0.0080 (9) | −0.0185 (9) |
F2 | 0.0927 (13) | 0.0548 (9) | 0.1280 (18) | −0.0008 (9) | −0.0356 (12) | 0.0052 (10) |
F3 | 0.0638 (9) | 0.0761 (10) | 0.1056 (14) | −0.0325 (8) | −0.0036 (9) | −0.0047 (10) |
F4 | 0.0990 (13) | 0.0509 (8) | 0.0935 (13) | −0.0074 (8) | −0.0134 (11) | 0.0071 (8) |
F5 | 0.1180 (15) | 0.0882 (12) | 0.0574 (10) | −0.0283 (11) | 0.0167 (10) | −0.0085 (9) |
F6 | 0.0894 (12) | 0.0908 (12) | 0.0672 (11) | −0.0430 (10) | 0.0177 (9) | −0.0287 (9) |
O1 | 0.0384 (7) | 0.0284 (6) | 0.0370 (7) | −0.0050 (5) | −0.0081 (6) | −0.0013 (5) |
O2 | 0.0401 (7) | 0.0369 (7) | 0.0450 (8) | −0.0088 (6) | −0.0075 (6) | −0.0018 (6) |
O3 | 0.0639 (9) | 0.0252 (6) | 0.0582 (9) | −0.0042 (6) | −0.0234 (8) | −0.0093 (6) |
O4 | 0.0513 (8) | 0.0218 (5) | 0.0443 (8) | −0.0039 (5) | −0.0190 (6) | −0.0019 (5) |
O5 | 0.0696 (10) | 0.0389 (7) | 0.0596 (10) | 0.0083 (7) | −0.0301 (9) | 0.0032 (7) |
O6 | 0.0454 (7) | 0.0249 (5) | 0.0401 (7) | 0.0004 (5) | −0.0163 (6) | −0.0060 (5) |
O7 | 0.0502 (9) | 0.0467 (8) | 0.0662 (11) | 0.0060 (6) | −0.0247 (8) | −0.0017 (7) |
O8 | 0.0697 (11) | 0.0590 (10) | 0.0869 (14) | −0.0054 (8) | −0.0503 (11) | 0.0056 (9) |
O9 | 0.1091 (16) | 0.0472 (9) | 0.1002 (17) | −0.0103 (10) | −0.0520 (14) | −0.0090 (10) |
O10 | 0.0569 (9) | 0.0294 (6) | 0.0503 (9) | −0.0065 (6) | −0.0241 (7) | −0.0038 (6) |
O11 | 0.0489 (9) | 0.0534 (9) | 0.0658 (12) | −0.0102 (7) | −0.0128 (9) | −0.0063 (9) |
O12 | 0.1031 (15) | 0.0314 (8) | 0.0952 (16) | 0.0015 (8) | −0.0569 (13) | −0.0059 (9) |
N1 | 0.0354 (7) | 0.0314 (7) | 0.0305 (7) | −0.0062 (6) | −0.0113 (6) | −0.0036 (6) |
N2 | 0.0366 (7) | 0.0257 (6) | 0.0332 (8) | −0.0050 (5) | −0.0095 (6) | −0.0018 (5) |
N3 | 0.0450 (9) | 0.0210 (6) | 0.0491 (10) | 0.0012 (6) | −0.0130 (7) | −0.0036 (6) |
N4 | 0.0447 (8) | 0.0228 (6) | 0.0374 (8) | −0.0044 (6) | −0.0132 (7) | −0.0024 (6) |
N5 | 0.0352 (7) | 0.0273 (6) | 0.0326 (8) | −0.0033 (5) | −0.0087 (6) | −0.0028 (5) |
N6 | 0.0541 (10) | 0.0226 (7) | 0.0519 (10) | 0.0020 (6) | −0.0141 (8) | −0.0027 (6) |
N7 | 0.0461 (9) | 0.0290 (7) | 0.0369 (9) | 0.0006 (6) | −0.0150 (7) | −0.0023 (6) |
N8 | 0.0394 (9) | 0.0426 (9) | 0.0491 (10) | −0.0057 (7) | −0.0115 (8) | 0.0059 (8) |
C1 | 0.0370 (9) | 0.0361 (8) | 0.0313 (9) | −0.0076 (7) | −0.0084 (7) | −0.0057 (7) |
C2 | 0.0495 (11) | 0.0507 (11) | 0.0385 (11) | −0.0127 (9) | −0.0128 (9) | −0.0129 (9) |
C3 | 0.0516 (12) | 0.0624 (13) | 0.0376 (11) | −0.0120 (10) | −0.0203 (9) | −0.0098 (9) |
C4 | 0.0439 (10) | 0.0516 (11) | 0.0366 (10) | −0.0055 (8) | −0.0181 (8) | −0.0009 (8) |
C5 | 0.0359 (9) | 0.0379 (9) | 0.0301 (9) | −0.0055 (7) | −0.0110 (7) | −0.0002 (7) |
C6 | 0.0397 (9) | 0.0307 (8) | 0.0390 (10) | −0.0020 (7) | −0.0126 (8) | 0.0013 (7) |
C7 | 0.0352 (8) | 0.0255 (7) | 0.0349 (9) | −0.0058 (6) | −0.0054 (7) | −0.0032 (6) |
C8 | 0.0386 (9) | 0.0291 (8) | 0.0426 (10) | −0.0026 (7) | −0.0125 (8) | −0.0017 (7) |
C9 | 0.0404 (9) | 0.0241 (7) | 0.0391 (10) | −0.0050 (6) | −0.0048 (8) | −0.0038 (7) |
C10 | 0.0365 (8) | 0.0225 (7) | 0.0353 (9) | −0.0057 (6) | −0.0063 (7) | −0.0027 (6) |
C11 | 0.0435 (10) | 0.0302 (8) | 0.0380 (10) | −0.0071 (7) | −0.0098 (8) | −0.0077 (7) |
C12 | 0.0362 (8) | 0.0259 (7) | 0.0335 (9) | −0.0038 (6) | −0.0080 (7) | −0.0018 (6) |
C13 | 0.0483 (10) | 0.0293 (8) | 0.0436 (11) | −0.0040 (7) | −0.0120 (9) | −0.0054 (7) |
C14 | 0.0452 (10) | 0.0293 (8) | 0.0405 (11) | 0.0006 (7) | −0.0094 (8) | 0.0029 (7) |
C15 | 0.0345 (8) | 0.0266 (7) | 0.0314 (9) | −0.0027 (6) | −0.0075 (7) | −0.0003 (6) |
Zn1—O1 | 2.0917 (14) | N2—C7 | 1.401 (2) |
Zn1—O2 | 2.1168 (15) | N3—C9 | 1.354 (3) |
Zn1—N1 | 2.1672 (15) | N3—C8 | 1.357 (2) |
Zn1—O6 | 2.2419 (13) | N3—H3N | 0.8600 |
Zn1—N2 | 2.2443 (14) | N4—C9 | 1.364 (2) |
Zn1—N5 | 2.2732 (14) | N4—C10 | 1.368 (2) |
Zn1—O4 | 2.2896 (13) | N4—H4N | 0.8600 |
P1—F2 | 1.5663 (17) | N5—C11 | 1.268 (2) |
P1—F5 | 1.5738 (18) | N5—C12 | 1.389 (2) |
P1—F1 | 1.5799 (17) | N6—C13 | 1.350 (3) |
P1—F3 | 1.5883 (17) | N6—C14 | 1.363 (3) |
P1—F6 | 1.5923 (17) | N6—H6N | 0.8600 |
P1—F4 | 1.6033 (17) | N7—C15 | 1.363 (2) |
O1—H1A | 0.81 (2) | N7—C14 | 1.378 (2) |
O1—H1B | 0.81 (2) | N7—H7N | 0.8600 |
O2—H2A | 0.81 (2) | C1—C2 | 1.383 (3) |
O2—H2B | 0.81 (2) | C1—C11 | 1.468 (3) |
O3—C9 | 1.225 (2) | C2—C3 | 1.380 (3) |
O4—C10 | 1.232 (2) | C2—H2 | 0.9300 |
O5—C14 | 1.212 (2) | C3—C4 | 1.378 (3) |
O6—C15 | 1.234 (2) | C3—H3 | 0.9300 |
O7—N8 | 1.250 (2) | C4—C5 | 1.387 (3) |
O8—N8 | 1.228 (2) | C4—H4 | 0.9300 |
O9—N8 | 1.222 (3) | C5—C6 | 1.472 (3) |
O10—H10A | 0.82 (2) | C6—H6 | 0.9300 |
O10—H10B | 0.81 (2) | C7—C8 | 1.350 (2) |
O11—H11A | 0.82 (3) | C7—C10 | 1.437 (3) |
O11—H11B | 0.82 (2) | C8—H8 | 0.9300 |
O12—H12A | 0.81 (3) | C11—H11 | 0.9300 |
O12—H12B | 0.81 (3) | C12—C13 | 1.347 (2) |
N1—C1 | 1.330 (2) | C12—C15 | 1.441 (2) |
N1—C5 | 1.335 (2) | C13—H13 | 0.9300 |
N2—C6 | 1.268 (2) | ||
O1—Zn1—O2 | 169.84 (6) | C10—N4—H4N | 117.4 |
O1—Zn1—N1 | 94.96 (6) | C11—N5—C12 | 126.60 (15) |
O2—Zn1—N1 | 94.72 (6) | C11—N5—Zn1 | 117.71 (12) |
O1—Zn1—O6 | 84.90 (5) | C12—N5—Zn1 | 115.62 (11) |
O2—Zn1—O6 | 85.51 (6) | C13—N6—C14 | 123.15 (15) |
N1—Zn1—O6 | 143.02 (5) | C13—N6—H6N | 118.4 |
O1—Zn1—N2 | 93.27 (5) | C14—N6—H6N | 118.4 |
O2—Zn1—N2 | 92.68 (6) | C15—N7—C14 | 125.80 (17) |
N1—Zn1—N2 | 71.81 (5) | C15—N7—H7N | 117.1 |
O6—Zn1—N2 | 145.17 (5) | C14—N7—H7N | 117.1 |
O1—Zn1—N5 | 92.78 (5) | O9—N8—O8 | 119.57 (19) |
O2—Zn1—N5 | 87.47 (5) | O9—N8—O7 | 119.98 (19) |
N1—Zn1—N5 | 70.92 (5) | O8—N8—O7 | 120.5 (2) |
O6—Zn1—N5 | 72.15 (5) | N1—C1—C2 | 121.89 (17) |
N2—Zn1—N5 | 142.61 (5) | N1—C1—C11 | 113.87 (16) |
O1—Zn1—O4 | 87.17 (5) | C2—C1—C11 | 124.23 (17) |
O2—Zn1—O4 | 86.83 (5) | C3—C2—C1 | 118.39 (18) |
N1—Zn1—O4 | 143.86 (5) | C3—C2—H2 | 120.8 |
O6—Zn1—O4 | 73.12 (4) | C1—C2—H2 | 120.8 |
N2—Zn1—O4 | 72.05 (5) | C4—C3—C2 | 119.92 (18) |
N5—Zn1—O4 | 145.13 (5) | C4—C3—H3 | 120.0 |
F2—P1—F5 | 91.51 (12) | C2—C3—H3 | 120.0 |
F2—P1—F1 | 92.66 (11) | C3—C4—C5 | 118.32 (19) |
F5—P1—F1 | 91.19 (11) | C3—C4—H4 | 120.8 |
F2—P1—F3 | 89.35 (10) | C5—C4—H4 | 120.8 |
F5—P1—F3 | 90.38 (11) | N1—C5—C4 | 121.65 (17) |
F1—P1—F3 | 177.41 (11) | N1—C5—C6 | 114.02 (16) |
F2—P1—F6 | 89.53 (12) | C4—C5—C6 | 124.33 (17) |
F5—P1—F6 | 178.65 (13) | N2—C6—C5 | 116.76 (16) |
F1—P1—F6 | 89.63 (10) | N2—C6—H6 | 121.6 |
F3—P1—F6 | 88.76 (10) | C5—C6—H6 | 121.6 |
F2—P1—F4 | 177.95 (12) | C8—C7—N2 | 128.70 (17) |
F5—P1—F4 | 90.01 (11) | C8—C7—C10 | 118.95 (16) |
F1—P1—F4 | 88.67 (11) | N2—C7—C10 | 112.32 (14) |
F3—P1—F4 | 89.27 (10) | C7—C8—N3 | 120.79 (17) |
F6—P1—F4 | 88.93 (11) | C7—C8—H8 | 119.6 |
Zn1—O1—H1A | 115.7 (19) | N3—C8—H8 | 119.6 |
Zn1—O1—H1B | 115.6 (18) | O3—C9—N3 | 123.25 (16) |
H1A—O1—H1B | 108 (2) | O3—C9—N4 | 121.13 (18) |
Zn1—O2—H2A | 123 (2) | N3—C9—N4 | 115.62 (16) |
Zn1—O2—H2B | 118 (2) | O4—C10—N4 | 120.21 (16) |
H2A—O2—H2B | 106 (3) | O4—C10—C7 | 123.73 (16) |
C10—O4—Zn1 | 115.25 (12) | N4—C10—C7 | 116.06 (14) |
C15—O6—Zn1 | 116.51 (12) | N5—C11—C1 | 116.72 (15) |
H10A—O10—H10B | 108 (3) | N5—C11—H11 | 121.6 |
H11A—O11—H11B | 109 (3) | C1—C11—H11 | 121.6 |
H12A—O12—H12B | 111 (4) | C13—C12—N5 | 128.62 (17) |
C1—N1—C5 | 119.81 (16) | C13—C12—C15 | 119.19 (17) |
C1—N1—Zn1 | 120.68 (12) | N5—C12—C15 | 112.19 (14) |
C5—N1—Zn1 | 119.51 (12) | C12—C13—N6 | 121.32 (19) |
C6—N2—C7 | 125.53 (15) | C12—C13—H13 | 119.3 |
C6—N2—Zn1 | 117.87 (12) | N6—C13—H13 | 119.3 |
C7—N2—Zn1 | 116.60 (11) | O5—C14—N6 | 122.98 (17) |
C9—N3—C8 | 123.31 (15) | O5—C14—N7 | 122.0 (2) |
C9—N3—H3N | 118.3 | N6—C14—N7 | 114.97 (16) |
C8—N3—H3N | 118.3 | O6—C15—N7 | 120.95 (16) |
C9—N4—C10 | 125.18 (16) | O6—C15—C12 | 123.49 (16) |
C9—N4—H4N | 117.4 | N7—C15—C12 | 115.56 (15) |
O1—Zn1—O4—C10 | 96.53 (13) | C1—C2—C3—C4 | 0.0 (3) |
O2—Zn1—O4—C10 | −91.68 (14) | C2—C3—C4—C5 | 0.8 (3) |
N1—Zn1—O4—C10 | 1.99 (18) | C1—N1—C5—C4 | 0.2 (3) |
O6—Zn1—O4—C10 | −177.95 (14) | Zn1—N1—C5—C4 | −179.82 (15) |
N2—Zn1—O4—C10 | 2.17 (13) | C1—N1—C5—C6 | 179.63 (16) |
N5—Zn1—O4—C10 | −172.66 (12) | Zn1—N1—C5—C6 | −0.3 (2) |
O1—Zn1—O6—C15 | −96.35 (14) | C3—C4—C5—N1 | −0.9 (3) |
O2—Zn1—O6—C15 | 87.02 (14) | C3—C4—C5—C6 | 179.70 (19) |
N1—Zn1—O6—C15 | −4.87 (18) | C7—N2—C6—C5 | −178.04 (16) |
N2—Zn1—O6—C15 | 175.25 (12) | Zn1—N2—C6—C5 | 2.3 (2) |
N5—Zn1—O6—C15 | −1.77 (13) | N1—C5—C6—N2 | −1.3 (3) |
O4—Zn1—O6—C15 | 175.07 (14) | C4—C5—C6—N2 | 178.13 (19) |
O1—Zn1—N1—C1 | 89.29 (14) | C6—N2—C7—C8 | 3.2 (3) |
O2—Zn1—N1—C1 | −87.62 (14) | Zn1—N2—C7—C8 | −177.12 (16) |
O6—Zn1—N1—C1 | 1.18 (19) | C6—N2—C7—C10 | −178.97 (18) |
N2—Zn1—N1—C1 | −178.89 (15) | Zn1—N2—C7—C10 | 0.68 (19) |
N5—Zn1—N1—C1 | −1.95 (13) | N2—C7—C8—N3 | 177.21 (17) |
O4—Zn1—N1—C1 | −178.72 (12) | C10—C7—C8—N3 | −0.5 (3) |
O1—Zn1—N1—C5 | −90.74 (14) | C9—N3—C8—C7 | −0.7 (3) |
O2—Zn1—N1—C5 | 92.36 (14) | C8—N3—C9—O3 | −176.69 (19) |
O6—Zn1—N1—C5 | −178.84 (12) | C8—N3—C9—N4 | 2.7 (3) |
N2—Zn1—N1—C5 | 1.08 (13) | C10—N4—C9—O3 | 175.53 (18) |
N5—Zn1—N1—C5 | 178.03 (15) | C10—N4—C9—N3 | −3.8 (3) |
O4—Zn1—N1—C5 | 1.26 (19) | Zn1—O4—C10—N4 | 177.27 (13) |
O1—Zn1—N2—C6 | 92.30 (15) | Zn1—O4—C10—C7 | −2.8 (2) |
O2—Zn1—N2—C6 | −95.95 (15) | C9—N4—C10—O4 | −177.21 (17) |
N1—Zn1—N2—C6 | −1.85 (14) | C9—N4—C10—C7 | 2.8 (3) |
O6—Zn1—N2—C6 | 178.07 (13) | C8—C7—C10—O4 | 179.50 (18) |
N5—Zn1—N2—C6 | −6.61 (19) | N2—C7—C10—O4 | 1.5 (3) |
O4—Zn1—N2—C6 | 178.25 (15) | C8—C7—C10—N4 | −0.5 (3) |
O1—Zn1—N2—C7 | −87.38 (13) | N2—C7—C10—N4 | −178.57 (15) |
O2—Zn1—N2—C7 | 84.38 (13) | C12—N5—C11—C1 | 179.89 (17) |
N1—Zn1—N2—C7 | 178.47 (14) | Zn1—N5—C11—C1 | −3.2 (2) |
O6—Zn1—N2—C7 | −1.61 (18) | N1—C1—C11—N5 | 1.5 (3) |
N5—Zn1—N2—C7 | 173.71 (11) | C2—C1—C11—N5 | −178.12 (19) |
O4—Zn1—N2—C7 | −1.42 (12) | C11—N5—C12—C13 | −4.1 (3) |
O1—Zn1—N5—C11 | −91.52 (15) | Zn1—N5—C12—C13 | 178.96 (17) |
O2—Zn1—N5—C11 | 98.65 (15) | C11—N5—C12—C15 | 174.96 (18) |
N1—Zn1—N5—C11 | 2.77 (14) | Zn1—N5—C12—C15 | −2.02 (19) |
O6—Zn1—N5—C11 | −175.26 (15) | N5—C12—C13—N6 | 179.09 (19) |
N2—Zn1—N5—C11 | 7.55 (19) | C15—C12—C13—N6 | 0.1 (3) |
O4—Zn1—N5—C11 | 179.43 (13) | C14—N6—C13—C12 | 0.1 (3) |
O1—Zn1—N5—C12 | 85.74 (13) | C13—N6—C14—O5 | −179.3 (2) |
O2—Zn1—N5—C12 | −84.09 (13) | C13—N6—C14—N7 | −0.5 (3) |
N1—Zn1—N5—C12 | −179.97 (14) | C15—N7—C14—O5 | 179.5 (2) |
O6—Zn1—N5—C12 | 2.00 (12) | C15—N7—C14—N6 | 0.8 (3) |
N2—Zn1—N5—C12 | −175.19 (11) | Zn1—O6—C15—N7 | −179.13 (13) |
O4—Zn1—N5—C12 | −3.31 (18) | Zn1—O6—C15—C12 | 1.4 (2) |
C5—N1—C1—C2 | 0.7 (3) | C14—N7—C15—O6 | 179.93 (18) |
Zn1—N1—C1—C2 | −179.31 (15) | C14—N7—C15—C12 | −0.5 (3) |
C5—N1—C1—C11 | −178.89 (16) | C13—C12—C15—O6 | 179.59 (18) |
Zn1—N1—C1—C11 | 1.1 (2) | N5—C12—C15—O6 | 0.5 (3) |
N1—C1—C2—C3 | −0.8 (3) | C13—C12—C15—N7 | 0.1 (3) |
C11—C1—C2—C3 | 178.75 (19) | N5—C12—C15—N7 | −179.06 (15) |