Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805020714/hb6215sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805020714/hb6215Isup2.hkl |
CCDC reference: 282357
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.008 Å
- R factor = 0.055
- wR factor = 0.149
- Data-to-parameter ratio = 13.2
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.76 Ratio PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C23 -C28 1.37 Ang. PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C37 -C42 1.37 Ang. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8 PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1A ... ? PLAT420_ALERT_2_C D-H Without Acceptor N9 - H9B ... ?
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.
[Zn(C14H12N4)4](ClO4)2 | F(000) = 2496 |
Mr = 1209.37 | Dx = 1.434 Mg m−3 Dm = 1.434 Mg m−3 Dm measured by not measured |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 1922 reflections |
a = 20.566 (5) Å | θ = 2.3–17.4° |
b = 20.174 (5) Å | µ = 0.61 mm−1 |
c = 14.243 (3) Å | T = 293 K |
β = 108.614 (3)° | Block, colourless |
V = 5600 (2) Å3 | 0.26 × 0.22 × 0.14 mm |
Z = 4 |
Bruker APEX-II CCD area-detector diffractometer | 9901 independent reflections |
Radiation source: fine-focus sealed tube | 5141 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.091 |
φ and ω scans | θmax = 25.0°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −24→24 |
Tmin = 0.859, Tmax = 0.920 | k = −24→12 |
29708 measured reflections | l = −16→16 |
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)] = 0.055 | H-atom parameters constrained |
wR(F2) = 0.149 | w = 1/[σ2(Fo2) + (0.0302P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.01 | (Δ/σ)max = 0.001 |
9901 reflections | Δρmax = 0.49 e Å−3 |
748 parameters | Δρmin = −0.28 e Å−3 |
12 restraints | Extinction correction: SHELXL97 (Sheldrick, 1997) |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.257 (15) |
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 | 0.27073 (2) | 0.55166 (2) | 0.74627 (4) | 0.04285 (17) | |
N1 | 0.47288 (19) | 0.6744 (2) | 1.0440 (3) | 0.0776 (13) | |
H1A | 0.4471 | 0.6740 | 1.0846 | 0.093* | |
H1B | 0.4744 | 0.7166 | 1.0243 | 0.093* | |
N2 | 0.43503 (19) | 0.63567 (18) | 0.9628 (3) | 0.0561 (10) | |
N3 | 0.35271 (17) | 0.58122 (18) | 0.8580 (3) | 0.0522 (9) | |
N4 | 0.41433 (19) | 0.55372 (19) | 0.8555 (3) | 0.0549 (10) | |
N5 | 0.38252 (18) | 0.49740 (18) | 0.4515 (3) | 0.0579 (10) | |
H5A | 0.4210 | 0.4755 | 0.4861 | 0.070* | |
H5B | 0.3953 | 0.5394 | 0.4435 | 0.070* | |
N6 | 0.34267 (18) | 0.49684 (17) | 0.5159 (3) | 0.0476 (9) | |
N7 | 0.25391 (17) | 0.47935 (17) | 0.5655 (3) | 0.0507 (9) | |
N8 | 0.29696 (18) | 0.52507 (16) | 0.6276 (3) | 0.0488 (9) | |
N9 | 0.1746 (2) | 0.31801 (17) | 0.8509 (3) | 0.0744 (13) | |
H9A | 0.1367 | 0.3072 | 0.8008 | 0.089* | |
H9B | 0.2108 | 0.2993 | 0.8386 | 0.089* | |
N10 | 0.18367 (19) | 0.38583 (18) | 0.8316 (3) | 0.0559 (10) | |
N11 | 0.22822 (18) | 0.47624 (18) | 0.7974 (3) | 0.0531 (9) | |
N12 | 0.18740 (18) | 0.49312 (18) | 0.8545 (3) | 0.0525 (9) | |
N13 | 0.05960 (19) | 0.73126 (19) | 0.6610 (3) | 0.0716 (12) | |
H13A | 0.0317 | 0.7177 | 0.6019 | 0.086* | |
H13B | 0.0414 | 0.7181 | 0.7078 | 0.086* | |
N14 | 0.12449 (19) | 0.70022 (19) | 0.6887 (3) | 0.0524 (9) | |
N15 | 0.20527 (18) | 0.62884 (17) | 0.7059 (3) | 0.0494 (9) | |
N16 | 0.23558 (18) | 0.69081 (18) | 0.7197 (3) | 0.0509 (9) | |
C1 | 0.5861 (3) | 0.6234 (3) | 0.9659 (4) | 0.0890 (18) | |
H1 | 0.5751 | 0.6643 | 0.9870 | 0.107* | |
C2 | 0.6525 (3) | 0.6101 (5) | 0.9666 (5) | 0.116 (3) | |
H2 | 0.6863 | 0.6426 | 0.9863 | 0.140* | |
C3 | 0.6678 (4) | 0.5488 (6) | 0.9379 (6) | 0.127 (3) | |
H3 | 0.7127 | 0.5394 | 0.9409 | 0.152* | |
C4 | 0.6187 (4) | 0.5011 (4) | 0.9052 (5) | 0.114 (3) | |
H4 | 0.6297 | 0.4603 | 0.8838 | 0.137* | |
C5 | 0.5531 (3) | 0.5140 (3) | 0.9042 (4) | 0.0840 (17) | |
H5 | 0.5197 | 0.4813 | 0.8838 | 0.101* | |
C6 | 0.5364 (2) | 0.5747 (3) | 0.9331 (3) | 0.0650 (14) | |
C7 | 0.4632 (2) | 0.5869 (2) | 0.9195 (3) | 0.0548 (12) | |
C8 | 0.3655 (2) | 0.6299 (2) | 0.9230 (3) | 0.0502 (11) | |
C9 | 0.3140 (2) | 0.6697 (2) | 0.9463 (3) | 0.0501 (11) | |
C10 | 0.3194 (3) | 0.7378 (2) | 0.9552 (3) | 0.0639 (13) | |
H10 | 0.3590 | 0.7590 | 0.9530 | 0.077* | |
C11 | 0.2662 (3) | 0.7743 (3) | 0.9673 (4) | 0.0778 (16) | |
H11 | 0.2701 | 0.8201 | 0.9743 | 0.093* | |
C12 | 0.2072 (3) | 0.7428 (3) | 0.9689 (4) | 0.0747 (16) | |
H12 | 0.1707 | 0.7678 | 0.9749 | 0.090* | |
C13 | 0.2016 (3) | 0.6754 (3) | 0.9619 (3) | 0.0696 (14) | |
H13 | 0.1620 | 0.6545 | 0.9645 | 0.084* | |
C14 | 0.2553 (2) | 0.6388 (2) | 0.9509 (3) | 0.0571 (12) | |
H14 | 0.2518 | 0.5929 | 0.9466 | 0.068* | |
C15 | 0.3884 (3) | 0.6461 (2) | 0.6636 (3) | 0.0585 (12) | |
H15 | 0.3429 | 0.6567 | 0.6550 | 0.070* | |
C16 | 0.4386 (4) | 0.6914 (3) | 0.7015 (4) | 0.0830 (17) | |
H16 | 0.4272 | 0.7333 | 0.7188 | 0.100* | |
C17 | 0.5053 (4) | 0.6765 (3) | 0.7144 (4) | 0.092 (2) | |
H17 | 0.5391 | 0.7083 | 0.7397 | 0.111* | |
C18 | 0.5228 (3) | 0.6153 (3) | 0.6907 (4) | 0.0804 (17) | |
H18 | 0.5687 | 0.6052 | 0.7005 | 0.096* | |
C19 | 0.4726 (2) | 0.5677 (3) | 0.6518 (3) | 0.0636 (13) | |
H19 | 0.4842 | 0.5257 | 0.6355 | 0.076* | |
C20 | 0.4055 (2) | 0.5840 (2) | 0.6378 (3) | 0.0482 (11) | |
C21 | 0.3505 (2) | 0.5358 (2) | 0.5968 (3) | 0.0464 (11) | |
C22 | 0.2825 (2) | 0.4628 (2) | 0.4993 (3) | 0.0478 (11) | |
C23 | 0.2529 (2) | 0.4155 (2) | 0.4182 (3) | 0.0536 (12) | |
C24 | 0.2927 (3) | 0.3789 (2) | 0.3765 (4) | 0.0772 (16) | |
H24 | 0.3403 | 0.3818 | 0.4007 | 0.093* | |
C25 | 0.2609 (4) | 0.3375 (3) | 0.2977 (5) | 0.097 (2) | |
H25 | 0.2875 | 0.3125 | 0.2689 | 0.116* | |
C26 | 0.1910 (4) | 0.3328 (3) | 0.2616 (5) | 0.095 (2) | |
H26 | 0.1701 | 0.3070 | 0.2061 | 0.114* | |
C27 | 0.1525 (3) | 0.3659 (3) | 0.3069 (5) | 0.0897 (18) | |
H27 | 0.1052 | 0.3602 | 0.2858 | 0.108* | |
C28 | 0.1828 (3) | 0.4076 (2) | 0.3838 (4) | 0.0723 (14) | |
H28 | 0.1556 | 0.4311 | 0.4134 | 0.087* | |
C29 | 0.3328 (3) | 0.3807 (3) | 0.7562 (4) | 0.0761 (15) | |
H29 | 0.3563 | 0.4097 | 0.8064 | 0.091* | |
C30 | 0.3674 (3) | 0.3446 (4) | 0.7037 (5) | 0.0937 (19) | |
H30 | 0.4147 | 0.3492 | 0.7196 | 0.112* | |
C31 | 0.3337 (4) | 0.3031 (3) | 0.6305 (6) | 0.099 (2) | |
H31 | 0.3580 | 0.2799 | 0.5961 | 0.118* | |
C32 | 0.2638 (4) | 0.2942 (3) | 0.6054 (4) | 0.0876 (18) | |
H32 | 0.2411 | 0.2650 | 0.5550 | 0.105* | |
C33 | 0.2277 (3) | 0.3294 (2) | 0.6565 (4) | 0.0652 (14) | |
H33 | 0.1805 | 0.3241 | 0.6401 | 0.078* | |
C34 | 0.2618 (2) | 0.3724 (2) | 0.7316 (4) | 0.0554 (12) | |
C35 | 0.2255 (2) | 0.4116 (2) | 0.7842 (3) | 0.0502 (11) | |
C36 | 0.1610 (2) | 0.4379 (2) | 0.8751 (3) | 0.0524 (12) | |
C37 | 0.1167 (2) | 0.4325 (2) | 0.9365 (3) | 0.0544 (12) | |
C38 | 0.0605 (3) | 0.3906 (2) | 0.9120 (4) | 0.0721 (15) | |
H38 | 0.0509 | 0.3645 | 0.8554 | 0.086* | |
C39 | 0.0188 (3) | 0.3870 (3) | 0.9702 (4) | 0.0792 (16) | |
H39 | −0.0194 | 0.3592 | 0.9525 | 0.095* | |
C40 | 0.0335 (3) | 0.4240 (3) | 1.0536 (4) | 0.0902 (18) | |
H40 | 0.0065 | 0.4203 | 1.0947 | 0.108* | |
C41 | 0.0874 (3) | 0.4666 (3) | 1.0776 (4) | 0.0911 (18) | |
H41 | 0.0964 | 0.4927 | 1.1342 | 0.109* | |
C42 | 0.1288 (2) | 0.4713 (3) | 1.0184 (4) | 0.0714 (15) | |
H42 | 0.1651 | 0.5011 | 1.0345 | 0.086* | |
C43 | 0.1540 (3) | 0.8463 (3) | 0.7546 (4) | 0.0720 (15) | |
H43 | 0.1138 | 0.8292 | 0.7617 | 0.086* | |
C44 | 0.1701 (3) | 0.9118 (3) | 0.7760 (4) | 0.0869 (17) | |
H44 | 0.1414 | 0.9389 | 0.7980 | 0.104* | |
C45 | 0.2295 (4) | 0.9369 (3) | 0.7643 (4) | 0.0879 (18) | |
H45 | 0.2403 | 0.9814 | 0.7772 | 0.106* | |
C46 | 0.2724 (3) | 0.8971 (3) | 0.7340 (4) | 0.0835 (17) | |
H46 | 0.3126 | 0.9144 | 0.7273 | 0.100* | |
C47 | 0.2562 (3) | 0.8313 (3) | 0.7134 (4) | 0.0666 (14) | |
H47 | 0.2858 | 0.8043 | 0.6930 | 0.080* | |
C48 | 0.1968 (3) | 0.8050 (2) | 0.7225 (3) | 0.0561 (12) | |
C49 | 0.1858 (2) | 0.7340 (2) | 0.7095 (3) | 0.0486 (11) | |
C50 | 0.1383 (2) | 0.6351 (2) | 0.6859 (3) | 0.0482 (11) | |
C51 | 0.0906 (2) | 0.5798 (2) | 0.6700 (3) | 0.0513 (11) | |
C52 | 0.0989 (2) | 0.5264 (2) | 0.6135 (3) | 0.0610 (13) | |
H52 | 0.1319 | 0.5281 | 0.5815 | 0.073* | |
C53 | 0.0584 (3) | 0.4712 (3) | 0.6046 (4) | 0.0709 (15) | |
H53 | 0.0643 | 0.4351 | 0.5676 | 0.085* | |
C54 | 0.0088 (3) | 0.4695 (3) | 0.6510 (4) | 0.0763 (16) | |
H54 | −0.0189 | 0.4322 | 0.6449 | 0.092* | |
C55 | 0.0002 (3) | 0.5218 (3) | 0.7050 (4) | 0.0749 (15) | |
H55 | −0.0339 | 0.5204 | 0.7348 | 0.090* | |
C56 | 0.0411 (2) | 0.5773 (2) | 0.7167 (4) | 0.0619 (13) | |
H56 | 0.0354 | 0.6125 | 0.7555 | 0.074* | |
Cl1 | 0.47435 (7) | 0.64819 (7) | 0.38329 (12) | 0.0753 (4) | |
O1 | 0.5042 (3) | 0.7094 (2) | 0.4167 (4) | 0.1449 (19) | |
O2 | 0.5178 (2) | 0.5956 (2) | 0.4225 (4) | 0.1436 (19) | |
O3 | 0.4558 (2) | 0.6466 (2) | 0.2775 (3) | 0.1111 (14) | |
O4 | 0.4154 (2) | 0.6413 (2) | 0.4137 (3) | 0.1140 (15) | |
Cl2 | 0.00401 (8) | 0.27316 (7) | 0.61845 (11) | 0.0766 (4) | |
O5 | 0.0317 (4) | 0.3044 (3) | 0.7075 (4) | 0.196 (3) | |
O6 | 0.0559 (2) | 0.2639 (3) | 0.5749 (4) | 0.154 (2) | |
O7 | −0.0228 (3) | 0.2126 (2) | 0.6338 (4) | 0.1340 (18) | |
O8 | −0.0453 (2) | 0.3138 (2) | 0.5551 (4) | 0.1329 (17) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0451 (3) | 0.0369 (3) | 0.0511 (3) | −0.0035 (2) | 0.0217 (2) | −0.0042 (2) |
N1 | 0.069 (3) | 0.083 (3) | 0.075 (3) | −0.016 (2) | 0.015 (2) | −0.018 (3) |
N2 | 0.055 (3) | 0.054 (3) | 0.060 (3) | −0.005 (2) | 0.021 (2) | −0.003 (2) |
N3 | 0.052 (2) | 0.045 (2) | 0.063 (3) | −0.0015 (19) | 0.022 (2) | −0.002 (2) |
N4 | 0.054 (2) | 0.061 (3) | 0.052 (2) | 0.009 (2) | 0.020 (2) | 0.005 (2) |
N5 | 0.062 (2) | 0.056 (2) | 0.067 (3) | −0.008 (2) | 0.034 (2) | −0.002 (2) |
N6 | 0.054 (2) | 0.040 (2) | 0.055 (2) | −0.0011 (18) | 0.026 (2) | 0.0016 (19) |
N7 | 0.051 (2) | 0.046 (2) | 0.058 (2) | −0.0054 (19) | 0.021 (2) | −0.0061 (19) |
N8 | 0.052 (2) | 0.040 (2) | 0.057 (2) | −0.0053 (18) | 0.0219 (19) | −0.0077 (18) |
N9 | 0.092 (3) | 0.039 (2) | 0.109 (4) | −0.002 (2) | 0.055 (3) | 0.005 (2) |
N10 | 0.063 (3) | 0.042 (2) | 0.065 (3) | −0.007 (2) | 0.024 (2) | −0.001 (2) |
N11 | 0.054 (2) | 0.046 (2) | 0.063 (3) | 0.0001 (19) | 0.023 (2) | 0.0029 (19) |
N12 | 0.053 (2) | 0.048 (2) | 0.059 (2) | −0.0040 (19) | 0.022 (2) | −0.0027 (19) |
N13 | 0.057 (3) | 0.070 (3) | 0.079 (3) | 0.020 (2) | 0.009 (2) | 0.003 (2) |
N14 | 0.056 (2) | 0.049 (2) | 0.051 (2) | 0.010 (2) | 0.0149 (19) | 0.0007 (18) |
N15 | 0.050 (2) | 0.047 (2) | 0.055 (2) | 0.0019 (19) | 0.0223 (19) | −0.0033 (18) |
N16 | 0.056 (2) | 0.042 (2) | 0.058 (2) | −0.001 (2) | 0.0212 (19) | −0.0040 (18) |
C1 | 0.049 (3) | 0.131 (6) | 0.078 (4) | 0.002 (4) | 0.009 (3) | 0.007 (4) |
C2 | 0.059 (4) | 0.176 (8) | 0.110 (6) | 0.009 (5) | 0.022 (4) | 0.030 (6) |
C3 | 0.059 (4) | 0.215 (11) | 0.106 (6) | 0.050 (6) | 0.026 (4) | 0.055 (7) |
C4 | 0.095 (5) | 0.147 (7) | 0.112 (6) | 0.057 (5) | 0.051 (5) | 0.043 (5) |
C5 | 0.086 (4) | 0.089 (5) | 0.090 (4) | 0.030 (4) | 0.046 (3) | 0.026 (3) |
C6 | 0.050 (3) | 0.090 (4) | 0.053 (3) | 0.011 (3) | 0.014 (3) | 0.020 (3) |
C7 | 0.054 (3) | 0.059 (3) | 0.053 (3) | 0.010 (3) | 0.020 (3) | 0.013 (3) |
C8 | 0.050 (3) | 0.047 (3) | 0.055 (3) | −0.008 (2) | 0.019 (2) | −0.003 (2) |
C9 | 0.052 (3) | 0.049 (3) | 0.051 (3) | −0.005 (2) | 0.018 (2) | −0.001 (2) |
C10 | 0.071 (3) | 0.054 (3) | 0.063 (3) | −0.003 (3) | 0.015 (3) | −0.010 (3) |
C11 | 0.094 (4) | 0.065 (4) | 0.063 (4) | 0.017 (4) | 0.008 (3) | −0.016 (3) |
C12 | 0.067 (4) | 0.092 (5) | 0.059 (3) | 0.021 (3) | 0.012 (3) | −0.012 (3) |
C13 | 0.059 (3) | 0.092 (5) | 0.061 (3) | 0.002 (3) | 0.023 (3) | −0.007 (3) |
C14 | 0.061 (3) | 0.059 (3) | 0.054 (3) | −0.004 (3) | 0.023 (3) | −0.011 (2) |
C15 | 0.073 (3) | 0.044 (3) | 0.057 (3) | −0.005 (3) | 0.019 (3) | 0.000 (2) |
C16 | 0.116 (5) | 0.057 (4) | 0.065 (4) | −0.024 (4) | 0.013 (4) | 0.001 (3) |
C17 | 0.109 (5) | 0.081 (5) | 0.077 (4) | −0.053 (4) | 0.016 (4) | −0.004 (3) |
C18 | 0.064 (4) | 0.113 (5) | 0.064 (4) | −0.025 (4) | 0.020 (3) | 0.003 (4) |
C19 | 0.062 (3) | 0.073 (4) | 0.057 (3) | −0.014 (3) | 0.022 (3) | −0.008 (3) |
C20 | 0.053 (3) | 0.045 (3) | 0.050 (3) | −0.004 (2) | 0.021 (2) | −0.002 (2) |
C21 | 0.054 (3) | 0.034 (3) | 0.053 (3) | 0.000 (2) | 0.021 (2) | −0.001 (2) |
C22 | 0.047 (3) | 0.045 (3) | 0.053 (3) | 0.001 (2) | 0.017 (2) | 0.001 (2) |
C23 | 0.065 (3) | 0.040 (3) | 0.053 (3) | −0.004 (2) | 0.015 (3) | 0.002 (2) |
C24 | 0.087 (4) | 0.060 (3) | 0.096 (4) | −0.017 (3) | 0.046 (3) | −0.028 (3) |
C25 | 0.124 (6) | 0.072 (4) | 0.106 (5) | −0.015 (4) | 0.054 (5) | −0.042 (4) |
C26 | 0.127 (6) | 0.067 (4) | 0.077 (4) | −0.023 (4) | 0.011 (4) | −0.018 (3) |
C27 | 0.079 (4) | 0.071 (4) | 0.102 (5) | −0.008 (3) | 0.004 (4) | −0.026 (4) |
C28 | 0.064 (4) | 0.061 (3) | 0.085 (4) | −0.003 (3) | 0.014 (3) | −0.012 (3) |
C29 | 0.069 (4) | 0.078 (4) | 0.091 (4) | 0.014 (3) | 0.038 (3) | 0.015 (3) |
C30 | 0.081 (4) | 0.117 (6) | 0.097 (5) | 0.026 (4) | 0.046 (4) | 0.018 (4) |
C31 | 0.129 (6) | 0.083 (5) | 0.106 (6) | 0.040 (5) | 0.069 (5) | 0.015 (4) |
C32 | 0.131 (6) | 0.055 (4) | 0.090 (5) | 0.016 (4) | 0.055 (4) | 0.003 (3) |
C33 | 0.083 (4) | 0.042 (3) | 0.076 (4) | −0.001 (3) | 0.031 (3) | 0.003 (3) |
C34 | 0.064 (3) | 0.041 (3) | 0.066 (3) | 0.008 (2) | 0.027 (3) | 0.012 (3) |
C35 | 0.054 (3) | 0.045 (3) | 0.055 (3) | −0.003 (2) | 0.023 (2) | 0.002 (2) |
C36 | 0.051 (3) | 0.050 (3) | 0.056 (3) | −0.008 (2) | 0.016 (2) | −0.003 (2) |
C37 | 0.057 (3) | 0.054 (3) | 0.055 (3) | −0.007 (2) | 0.022 (2) | −0.006 (2) |
C38 | 0.084 (4) | 0.068 (4) | 0.070 (4) | −0.033 (3) | 0.033 (3) | −0.018 (3) |
C39 | 0.090 (4) | 0.084 (4) | 0.079 (4) | −0.030 (3) | 0.049 (3) | −0.008 (3) |
C40 | 0.100 (5) | 0.114 (5) | 0.072 (4) | −0.023 (4) | 0.049 (4) | −0.004 (4) |
C41 | 0.095 (4) | 0.108 (5) | 0.081 (4) | −0.031 (4) | 0.043 (4) | −0.033 (4) |
C42 | 0.062 (3) | 0.079 (4) | 0.078 (4) | −0.011 (3) | 0.029 (3) | −0.009 (3) |
C43 | 0.076 (3) | 0.054 (3) | 0.079 (4) | 0.007 (3) | 0.014 (3) | −0.006 (3) |
C44 | 0.098 (5) | 0.048 (4) | 0.106 (5) | 0.013 (3) | 0.019 (4) | −0.016 (3) |
C45 | 0.116 (5) | 0.045 (3) | 0.090 (4) | 0.003 (4) | 0.015 (4) | −0.006 (3) |
C46 | 0.105 (4) | 0.059 (4) | 0.088 (4) | −0.018 (4) | 0.031 (4) | −0.004 (3) |
C47 | 0.077 (4) | 0.056 (3) | 0.067 (3) | −0.004 (3) | 0.024 (3) | −0.003 (3) |
C48 | 0.069 (3) | 0.044 (3) | 0.052 (3) | 0.008 (3) | 0.014 (3) | 0.003 (2) |
C49 | 0.061 (3) | 0.042 (3) | 0.046 (3) | −0.001 (3) | 0.022 (2) | 0.001 (2) |
C50 | 0.049 (3) | 0.049 (3) | 0.047 (3) | 0.007 (2) | 0.016 (2) | −0.004 (2) |
C51 | 0.049 (3) | 0.047 (3) | 0.055 (3) | 0.000 (2) | 0.013 (2) | −0.005 (2) |
C52 | 0.055 (3) | 0.067 (3) | 0.060 (3) | 0.000 (3) | 0.018 (2) | −0.015 (3) |
C53 | 0.070 (3) | 0.055 (3) | 0.083 (4) | −0.004 (3) | 0.018 (3) | −0.023 (3) |
C54 | 0.065 (3) | 0.062 (4) | 0.099 (4) | −0.014 (3) | 0.021 (3) | −0.010 (3) |
C55 | 0.065 (3) | 0.066 (4) | 0.103 (4) | −0.008 (3) | 0.039 (3) | −0.009 (3) |
C56 | 0.059 (3) | 0.054 (3) | 0.077 (4) | 0.002 (3) | 0.027 (3) | −0.011 (3) |
Cl1 | 0.0802 (10) | 0.0538 (9) | 0.1019 (12) | 0.0096 (8) | 0.0430 (9) | 0.0156 (8) |
O1 | 0.185 (5) | 0.087 (3) | 0.171 (5) | −0.058 (3) | 0.069 (4) | −0.025 (3) |
O2 | 0.167 (4) | 0.120 (4) | 0.156 (4) | 0.096 (3) | 0.069 (4) | 0.058 (3) |
O3 | 0.143 (4) | 0.108 (3) | 0.091 (3) | 0.000 (3) | 0.050 (3) | 0.011 (3) |
O4 | 0.098 (3) | 0.121 (4) | 0.151 (4) | 0.008 (3) | 0.079 (3) | 0.017 (3) |
Cl2 | 0.0906 (10) | 0.0666 (9) | 0.0704 (10) | −0.0077 (8) | 0.0224 (8) | −0.0088 (8) |
O5 | 0.326 (8) | 0.138 (5) | 0.083 (4) | −0.020 (5) | 0.007 (4) | −0.050 (3) |
O6 | 0.114 (4) | 0.167 (5) | 0.213 (6) | −0.028 (3) | 0.096 (4) | −0.004 (4) |
O7 | 0.175 (4) | 0.063 (3) | 0.205 (5) | −0.020 (3) | 0.119 (4) | −0.001 (3) |
O8 | 0.115 (3) | 0.110 (4) | 0.146 (4) | −0.001 (3) | 0.002 (3) | 0.028 (3) |
Zn1—N11 | 2.004 (4) | C19—H19 | 0.9300 |
Zn1—N8 | 2.004 (3) | C20—C21 | 1.464 (6) |
Zn1—N3 | 2.005 (4) | C22—C23 | 1.471 (6) |
Zn1—N15 | 2.018 (3) | C23—C24 | 1.372 (6) |
N1—N2 | 1.407 (5) | C23—C28 | 1.376 (6) |
N1—H1A | 0.9010 | C24—C25 | 1.383 (7) |
N1—H1B | 0.9006 | C24—H24 | 0.9300 |
N2—C8 | 1.365 (5) | C25—C26 | 1.368 (8) |
N2—C7 | 1.382 (5) | C25—H25 | 0.9300 |
N3—C8 | 1.316 (5) | C26—C27 | 1.346 (7) |
N3—N4 | 1.395 (4) | C26—H26 | 0.9300 |
N4—C7 | 1.306 (5) | C27—C28 | 1.364 (7) |
N5—N6 | 1.412 (4) | C27—H27 | 0.9300 |
N5—H5A | 0.9026 | C28—H28 | 0.9300 |
N5—H5B | 0.9050 | C29—C30 | 1.391 (7) |
N6—C21 | 1.362 (5) | C29—C34 | 1.400 (6) |
N6—C22 | 1.368 (5) | C29—H29 | 0.9300 |
N7—C22 | 1.305 (5) | C30—C31 | 1.345 (8) |
N7—N8 | 1.385 (4) | C30—H30 | 0.9300 |
N8—C21 | 1.327 (5) | C31—C32 | 1.377 (8) |
N9—N10 | 1.419 (5) | C31—H31 | 0.9300 |
N9—H9A | 0.8990 | C32—C33 | 1.390 (7) |
N9—H9B | 0.9011 | C32—H32 | 0.9300 |
N10—C35 | 1.356 (5) | C33—C34 | 1.381 (6) |
N10—C36 | 1.373 (5) | C33—H33 | 0.9300 |
N11—C35 | 1.315 (5) | C34—C35 | 1.450 (6) |
N11—N12 | 1.385 (4) | C36—C37 | 1.456 (6) |
N12—C36 | 1.313 (5) | C37—C42 | 1.359 (6) |
N13—N14 | 1.412 (4) | C37—C38 | 1.384 (6) |
N13—H13A | 0.8966 | C38—C39 | 1.372 (6) |
N13—H13B | 0.9026 | C38—H38 | 0.9300 |
N14—C50 | 1.347 (5) | C39—C40 | 1.353 (7) |
N14—C49 | 1.379 (5) | C39—H39 | 0.9300 |
N15—C50 | 1.321 (5) | C40—C41 | 1.356 (7) |
N15—N16 | 1.383 (4) | C40—H40 | 0.9300 |
N16—C49 | 1.317 (5) | C41—C42 | 1.380 (6) |
C1—C6 | 1.387 (7) | C41—H41 | 0.9300 |
C1—C2 | 1.389 (8) | C42—H42 | 0.9300 |
C1—H1 | 0.9300 | C43—C44 | 1.373 (7) |
C2—C3 | 1.371 (10) | C43—C48 | 1.390 (6) |
C2—H2 | 0.9300 | C43—H43 | 0.9300 |
C3—C4 | 1.365 (10) | C44—C45 | 1.380 (7) |
C3—H3 | 0.9300 | C44—H44 | 0.9300 |
C4—C5 | 1.370 (8) | C45—C46 | 1.360 (7) |
C4—H4 | 0.9300 | C45—H45 | 0.9300 |
C5—C6 | 1.371 (7) | C46—C47 | 1.378 (7) |
C5—H5 | 0.9300 | C46—H46 | 0.9300 |
C6—C7 | 1.476 (6) | C47—C48 | 1.376 (6) |
C8—C9 | 1.451 (6) | C47—H47 | 0.9300 |
C9—C14 | 1.380 (6) | C48—C49 | 1.452 (6) |
C9—C10 | 1.381 (6) | C50—C51 | 1.455 (6) |
C10—C11 | 1.373 (6) | C51—C56 | 1.385 (6) |
C10—H10 | 0.9300 | C51—C52 | 1.387 (6) |
C11—C12 | 1.376 (7) | C52—C53 | 1.373 (6) |
C11—H11 | 0.9300 | C52—H52 | 0.9300 |
C12—C13 | 1.366 (7) | C53—C54 | 1.382 (6) |
C12—H12 | 0.9300 | C53—H53 | 0.9300 |
C13—C14 | 1.377 (6) | C54—C55 | 1.351 (7) |
C13—H13 | 0.9300 | C54—H54 | 0.9300 |
C14—H14 | 0.9300 | C55—C56 | 1.376 (6) |
C15—C16 | 1.356 (6) | C55—H55 | 0.9300 |
C15—C20 | 1.381 (6) | C56—H56 | 0.9300 |
C15—H15 | 0.9300 | Cl1—O2 | 1.385 (4) |
C16—C17 | 1.359 (8) | Cl1—O1 | 1.392 (4) |
C16—H16 | 0.9300 | Cl1—O4 | 1.418 (4) |
C17—C18 | 1.359 (8) | Cl1—O3 | 1.431 (4) |
C17—H17 | 0.9300 | Cl2—O5 | 1.367 (5) |
C18—C19 | 1.390 (7) | Cl2—O7 | 1.386 (4) |
C18—H18 | 0.9300 | Cl2—O8 | 1.390 (4) |
C19—C20 | 1.370 (6) | Cl2—O6 | 1.408 (4) |
N11—Zn1—N8 | 111.65 (15) | C24—C23—C22 | 122.3 (4) |
N11—Zn1—N3 | 106.94 (14) | C28—C23—C22 | 118.6 (4) |
N8—Zn1—N3 | 111.39 (14) | C23—C24—C25 | 118.9 (5) |
N11—Zn1—N15 | 111.13 (15) | C23—C24—H24 | 120.6 |
N8—Zn1—N15 | 107.51 (14) | C25—C24—H24 | 120.6 |
N3—Zn1—N15 | 108.19 (15) | C26—C25—C24 | 121.0 (6) |
N2—N1—H1A | 103.8 | C26—C25—H25 | 119.5 |
N2—N1—H1B | 109.5 | C24—C25—H25 | 119.5 |
H1A—N1—H1B | 107.1 | C27—C26—C25 | 119.6 (6) |
C8—N2—C7 | 106.6 (4) | C27—C26—H26 | 120.2 |
C8—N2—N1 | 128.4 (4) | C25—C26—H26 | 120.2 |
C7—N2—N1 | 124.1 (4) | C26—C27—C28 | 120.2 (6) |
C8—N3—N4 | 109.6 (4) | C26—C27—H27 | 119.9 |
C8—N3—Zn1 | 135.1 (3) | C28—C27—H27 | 119.9 |
N4—N3—Zn1 | 113.7 (3) | C27—C28—C23 | 121.0 (5) |
C7—N4—N3 | 106.3 (4) | C27—C28—H28 | 119.5 |
N6—N5—H5A | 103.3 | C23—C28—H28 | 119.5 |
N6—N5—H5B | 110.0 | C30—C29—C34 | 118.3 (6) |
H5A—N5—H5B | 106.6 | C30—C29—H29 | 120.9 |
C21—N6—C22 | 107.0 (3) | C34—C29—H29 | 120.9 |
C21—N6—N5 | 127.5 (3) | C31—C30—C29 | 121.2 (6) |
C22—N6—N5 | 124.9 (4) | C31—C30—H30 | 119.4 |
C22—N7—N8 | 106.8 (3) | C29—C30—H30 | 119.4 |
C21—N8—N7 | 109.1 (3) | C30—C31—C32 | 121.2 (6) |
C21—N8—Zn1 | 135.3 (3) | C30—C31—H31 | 119.4 |
N7—N8—Zn1 | 115.3 (3) | C32—C31—H31 | 119.4 |
N10—N9—H9A | 102.4 | C31—C32—C33 | 119.0 (6) |
N10—N9—H9B | 101.4 | C31—C32—H32 | 120.5 |
H9A—N9—H9B | 107.7 | C33—C32—H32 | 120.5 |
C35—N10—C36 | 106.9 (4) | C34—C33—C32 | 120.1 (5) |
C35—N10—N9 | 127.6 (4) | C34—C33—H33 | 119.9 |
C36—N10—N9 | 124.4 (4) | C32—C33—H33 | 119.9 |
C35—N11—N12 | 108.7 (3) | C33—C34—C29 | 120.1 (5) |
C35—N11—Zn1 | 134.8 (3) | C33—C34—C35 | 121.7 (4) |
N12—N11—Zn1 | 116.3 (3) | C29—C34—C35 | 118.2 (5) |
C36—N12—N11 | 107.1 (4) | N11—C35—N10 | 108.3 (4) |
N14—N13—H13A | 113.1 | N11—C35—C34 | 127.5 (4) |
N14—N13—H13B | 104.0 | N10—C35—C34 | 124.1 (4) |
H13A—N13—H13B | 108.2 | N12—C36—N10 | 109.0 (4) |
C50—N14—C49 | 107.6 (4) | N12—C36—C37 | 125.4 (4) |
C50—N14—N13 | 127.9 (4) | N10—C36—C37 | 125.6 (4) |
C49—N14—N13 | 123.9 (4) | C42—C37—C38 | 118.6 (4) |
C50—N15—N16 | 109.6 (3) | C42—C37—C36 | 119.6 (4) |
C50—N15—Zn1 | 133.7 (3) | C38—C37—C36 | 121.8 (4) |
N16—N15—Zn1 | 115.3 (3) | C39—C38—C37 | 120.8 (5) |
C49—N16—N15 | 106.4 (3) | C39—C38—H38 | 119.6 |
C6—C1—C2 | 118.9 (7) | C37—C38—H38 | 119.6 |
C6—C1—H1 | 120.6 | C40—C39—C38 | 119.5 (5) |
C2—C1—H1 | 120.6 | C40—C39—H39 | 120.2 |
C3—C2—C1 | 119.4 (8) | C38—C39—H39 | 120.2 |
C3—C2—H2 | 120.3 | C39—C40—C41 | 120.5 (5) |
C1—C2—H2 | 120.3 | C39—C40—H40 | 119.8 |
C4—C3—C2 | 121.5 (7) | C41—C40—H40 | 119.8 |
C4—C3—H3 | 119.2 | C40—C41—C42 | 120.2 (5) |
C2—C3—H3 | 119.2 | C40—C41—H41 | 119.9 |
C3—C4—C5 | 119.2 (8) | C42—C41—H41 | 119.9 |
C3—C4—H4 | 120.4 | C37—C42—C41 | 120.3 (5) |
C5—C4—H4 | 120.4 | C37—C42—H42 | 119.9 |
C4—C5—C6 | 120.5 (7) | C41—C42—H42 | 119.9 |
C4—C5—H5 | 119.7 | C44—C43—C48 | 121.1 (5) |
C6—C5—H5 | 119.7 | C44—C43—H43 | 119.4 |
C5—C6—C1 | 120.4 (5) | C48—C43—H43 | 119.4 |
C5—C6—C7 | 116.9 (5) | C43—C44—C45 | 119.1 (5) |
C1—C6—C7 | 122.5 (5) | C43—C44—H44 | 120.5 |
N4—C7—N2 | 109.7 (4) | C45—C44—H44 | 120.5 |
N4—C7—C6 | 122.1 (5) | C46—C45—C44 | 120.7 (5) |
N2—C7—C6 | 128.0 (5) | C46—C45—H45 | 119.6 |
N3—C8—N2 | 107.7 (4) | C44—C45—H45 | 119.6 |
N3—C8—C9 | 125.3 (4) | C45—C46—C47 | 119.9 (6) |
N2—C8—C9 | 127.0 (4) | C45—C46—H46 | 120.0 |
C14—C9—C10 | 119.4 (4) | C47—C46—H46 | 120.0 |
C14—C9—C8 | 118.3 (4) | C48—C47—C46 | 120.9 (5) |
C10—C9—C8 | 122.0 (4) | C48—C47—H47 | 119.6 |
C11—C10—C9 | 120.1 (5) | C46—C47—H47 | 119.6 |
C11—C10—H10 | 120.0 | C47—C48—C43 | 118.3 (5) |
C9—C10—H10 | 120.0 | C47—C48—C49 | 118.4 (4) |
C10—C11—C12 | 119.8 (5) | C43—C48—C49 | 122.9 (5) |
C10—C11—H11 | 120.1 | N16—C49—N14 | 108.8 (4) |
C12—C11—H11 | 120.1 | N16—C49—C48 | 123.6 (4) |
C13—C12—C11 | 120.8 (5) | N14—C49—C48 | 127.6 (4) |
C13—C12—H12 | 119.6 | N15—C50—N14 | 107.6 (4) |
C11—C12—H12 | 119.6 | N15—C50—C51 | 124.4 (4) |
C12—C13—C14 | 119.4 (5) | N14—C50—C51 | 127.9 (4) |
C12—C13—H13 | 120.3 | C56—C51—C52 | 119.7 (4) |
C14—C13—H13 | 120.3 | C56—C51—C50 | 121.1 (4) |
C13—C14—C9 | 120.5 (5) | C52—C51—C50 | 119.0 (4) |
C13—C14—H14 | 119.7 | C53—C52—C51 | 120.0 (4) |
C9—C14—H14 | 119.7 | C53—C52—H52 | 120.0 |
C16—C15—C20 | 119.5 (5) | C51—C52—H52 | 120.0 |
C16—C15—H15 | 120.3 | C52—C53—C54 | 119.7 (5) |
C20—C15—H15 | 120.3 | C52—C53—H53 | 120.2 |
C15—C16—C17 | 120.8 (6) | C54—C53—H53 | 120.2 |
C15—C16—H16 | 119.6 | C55—C54—C53 | 120.2 (5) |
C17—C16—H16 | 119.6 | C55—C54—H54 | 119.9 |
C16—C17—C18 | 120.3 (6) | C53—C54—H54 | 119.9 |
C16—C17—H17 | 119.9 | C54—C55—C56 | 121.3 (5) |
C18—C17—H17 | 119.9 | C54—C55—H55 | 119.3 |
C17—C18—C19 | 120.3 (5) | C56—C55—H55 | 119.3 |
C17—C18—H18 | 119.8 | C55—C56—C51 | 119.1 (5) |
C19—C18—H18 | 119.8 | C55—C56—H56 | 120.5 |
C20—C19—C18 | 118.6 (5) | C51—C56—H56 | 120.5 |
C20—C19—H19 | 120.7 | O2—Cl1—O1 | 112.6 (4) |
C18—C19—H19 | 120.7 | O2—Cl1—O4 | 107.8 (3) |
C19—C20—C15 | 120.6 (4) | O1—Cl1—O4 | 108.0 (3) |
C19—C20—C21 | 120.8 (4) | O2—Cl1—O3 | 109.1 (3) |
C15—C20—C21 | 118.6 (4) | O1—Cl1—O3 | 108.7 (3) |
N8—C21—N6 | 107.4 (4) | O4—Cl1—O3 | 110.7 (3) |
N8—C21—C20 | 126.4 (4) | O5—Cl2—O7 | 109.2 (4) |
N6—C21—C20 | 126.0 (4) | O5—Cl2—O8 | 109.4 (4) |
N7—C22—N6 | 109.7 (4) | O7—Cl2—O8 | 112.2 (3) |
N7—C22—C23 | 124.3 (4) | O5—Cl2—O6 | 108.7 (4) |
N6—C22—C23 | 125.9 (4) | O7—Cl2—O6 | 110.3 (3) |
C24—C23—C28 | 119.1 (5) | O8—Cl2—O6 | 106.9 (3) |
N11—Zn1—N3—C8 | −100.0 (4) | C21—N6—C22—N7 | 0.1 (5) |
N8—Zn1—N3—C8 | 137.8 (4) | N5—N6—C22—N7 | −171.7 (4) |
N15—Zn1—N3—C8 | 19.8 (4) | C21—N6—C22—C23 | 179.0 (4) |
N11—Zn1—N3—N4 | 96.3 (3) | N5—N6—C22—C23 | 7.2 (6) |
N8—Zn1—N3—N4 | −26.0 (3) | N7—C22—C23—C24 | −152.6 (5) |
N15—Zn1—N3—N4 | −143.9 (3) | N6—C22—C23—C24 | 28.7 (7) |
C8—N3—N4—C7 | −0.1 (5) | N7—C22—C23—C28 | 27.1 (7) |
Zn1—N3—N4—C7 | 167.8 (3) | N6—C22—C23—C28 | −151.6 (4) |
C22—N7—N8—C21 | 0.8 (4) | C28—C23—C24—C25 | 3.1 (8) |
C22—N7—N8—Zn1 | −173.4 (3) | C22—C23—C24—C25 | −177.2 (5) |
N11—Zn1—N8—C21 | −138.1 (4) | C23—C24—C25—C26 | 0.0 (9) |
N3—Zn1—N8—C21 | −18.6 (4) | C24—C25—C26—C27 | −4.0 (10) |
N15—Zn1—N8—C21 | 99.8 (4) | C25—C26—C27—C28 | 4.9 (10) |
N11—Zn1—N8—N7 | 34.1 (3) | C26—C27—C28—C23 | −1.8 (9) |
N3—Zn1—N8—N7 | 153.6 (3) | C24—C23—C28—C27 | −2.2 (8) |
N15—Zn1—N8—N7 | −88.1 (3) | C22—C23—C28—C27 | 178.1 (5) |
N8—Zn1—N11—C35 | 15.9 (5) | C34—C29—C30—C31 | 0.6 (9) |
N3—Zn1—N11—C35 | −106.2 (4) | C29—C30—C31—C32 | −0.8 (10) |
N15—Zn1—N11—C35 | 135.9 (4) | C30—C31—C32—C33 | 0.6 (9) |
N8—Zn1—N11—N12 | −158.3 (3) | C31—C32—C33—C34 | −0.3 (8) |
N3—Zn1—N11—N12 | 79.6 (3) | C32—C33—C34—C29 | 0.2 (7) |
N15—Zn1—N11—N12 | −38.3 (3) | C32—C33—C34—C35 | 177.9 (4) |
C35—N11—N12—C36 | 0.3 (5) | C30—C29—C34—C33 | −0.3 (7) |
Zn1—N11—N12—C36 | 176.0 (3) | C30—C29—C34—C35 | −178.1 (5) |
N11—Zn1—N15—C50 | −17.4 (4) | N12—N11—C35—N10 | 0.0 (5) |
N8—Zn1—N15—C50 | 105.0 (4) | Zn1—N11—C35—N10 | −174.5 (3) |
N3—Zn1—N15—C50 | −134.6 (4) | N12—N11—C35—C34 | −178.1 (4) |
N11—Zn1—N15—N16 | 147.3 (3) | Zn1—N11—C35—C34 | 7.4 (7) |
N8—Zn1—N15—N16 | −90.2 (3) | C36—N10—C35—N11 | −0.3 (5) |
N3—Zn1—N15—N16 | 30.2 (3) | N9—N10—C35—N11 | −168.8 (4) |
C50—N15—N16—C49 | 1.2 (5) | C36—N10—C35—C34 | 177.9 (4) |
Zn1—N15—N16—C49 | −167.2 (3) | N9—N10—C35—C34 | 9.3 (7) |
C6—C1—C2—C3 | −2.0 (9) | C33—C34—C35—N11 | −126.4 (5) |
C1—C2—C3—C4 | 2.4 (11) | C29—C34—C35—N11 | 51.3 (7) |
C2—C3—C4—C5 | −2.3 (11) | C33—C34—C35—N10 | 55.8 (6) |
C3—C4—C5—C6 | 1.8 (9) | C29—C34—C35—N10 | −126.5 (5) |
C4—C5—C6—C1 | −1.4 (8) | N11—N12—C36—N10 | −0.5 (5) |
C4—C5—C6—C7 | 173.5 (5) | N11—N12—C36—C37 | 177.8 (4) |
C2—C1—C6—C5 | 1.5 (8) | C35—N10—C36—N12 | 0.5 (5) |
C2—C1—C6—C7 | −173.1 (5) | N9—N10—C36—N12 | 169.5 (4) |
N3—N4—C7—N2 | −0.6 (5) | C35—N10—C36—C37 | −177.8 (4) |
N3—N4—C7—C6 | −176.1 (4) | N9—N10—C36—C37 | −8.8 (7) |
C8—N2—C7—N4 | 1.1 (5) | N12—C36—C37—C42 | −37.8 (7) |
N1—N2—C7—N4 | 171.2 (4) | N10—C36—C37—C42 | 140.2 (5) |
C8—N2—C7—C6 | 176.2 (4) | N12—C36—C37—C38 | 139.7 (5) |
N1—N2—C7—C6 | −13.7 (7) | N10—C36—C37—C38 | −42.2 (7) |
C5—C6—C7—N4 | −22.4 (7) | C42—C37—C38—C39 | −1.5 (8) |
C1—C6—C7—N4 | 152.4 (5) | C36—C37—C38—C39 | −179.1 (5) |
C5—C6—C7—N2 | 163.0 (4) | C37—C38—C39—C40 | −1.2 (9) |
C1—C6—C7—N2 | −22.1 (7) | C38—C39—C40—C41 | 2.7 (9) |
N4—N3—C8—N2 | 0.8 (5) | C39—C40—C41—C42 | −1.6 (10) |
Zn1—N3—C8—N2 | −163.4 (3) | C38—C37—C42—C41 | 2.7 (8) |
N4—N3—C8—C9 | −179.5 (4) | C36—C37—C42—C41 | −179.7 (5) |
Zn1—N3—C8—C9 | 16.2 (7) | C40—C41—C42—C37 | −1.2 (9) |
C7—N2—C8—N3 | −1.2 (5) | C48—C43—C44—C45 | 0.7 (8) |
N1—N2—C8—N3 | −170.7 (4) | C43—C44—C45—C46 | −1.4 (9) |
C7—N2—C8—C9 | 179.2 (4) | C44—C45—C46—C47 | 0.9 (9) |
N1—N2—C8—C9 | 9.6 (7) | C45—C46—C47—C48 | 0.3 (8) |
N3—C8—C9—C14 | 38.9 (6) | C46—C47—C48—C43 | −1.0 (7) |
N2—C8—C9—C14 | −141.6 (5) | C46—C47—C48—C49 | −173.9 (5) |
N3—C8—C9—C10 | −135.3 (5) | C44—C43—C48—C47 | 0.5 (7) |
N2—C8—C9—C10 | 44.3 (7) | C44—C43—C48—C49 | 173.1 (5) |
C14—C9—C10—C11 | −0.8 (7) | N15—N16—C49—N14 | −0.5 (4) |
C8—C9—C10—C11 | 173.3 (4) | N15—N16—C49—C48 | 177.4 (4) |
C9—C10—C11—C12 | −1.0 (7) | C50—N14—C49—N16 | −0.4 (5) |
C10—C11—C12—C13 | 2.1 (8) | N13—N14—C49—N16 | −171.7 (4) |
C11—C12—C13—C14 | −1.4 (8) | C50—N14—C49—C48 | −178.1 (4) |
C12—C13—C14—C9 | −0.5 (7) | N13—N14—C49—C48 | 10.5 (7) |
C10—C9—C14—C13 | 1.6 (7) | C47—C48—C49—N16 | 21.7 (6) |
C8—C9—C14—C13 | −172.8 (4) | C43—C48—C49—N16 | −150.9 (5) |
C20—C15—C16—C17 | −0.1 (8) | C47—C48—C49—N14 | −160.8 (4) |
C15—C16—C17—C18 | −0.9 (9) | C43—C48—C49—N14 | 26.6 (7) |
C16—C17—C18—C19 | 0.8 (9) | N16—N15—C50—N14 | −1.4 (5) |
C17—C18—C19—C20 | 0.2 (8) | Zn1—N15—C50—N14 | 164.0 (3) |
C18—C19—C20—C15 | −1.2 (7) | N16—N15—C50—C51 | −178.1 (4) |
C18—C19—C20—C21 | 179.8 (4) | Zn1—N15—C50—C51 | −12.7 (7) |
C16—C15—C20—C19 | 1.1 (7) | C49—N14—C50—N15 | 1.1 (5) |
C16—C15—C20—C21 | −179.9 (4) | N13—N14—C50—N15 | 172.0 (4) |
N7—N8—C21—N6 | −0.7 (4) | C49—N14—C50—C51 | 177.7 (4) |
Zn1—N8—C21—N6 | 171.8 (3) | N13—N14—C50—C51 | −11.4 (7) |
N7—N8—C21—C20 | 175.6 (4) | N15—C50—C51—C56 | 132.6 (5) |
Zn1—N8—C21—C20 | −11.9 (7) | N14—C50—C51—C56 | −43.5 (7) |
C22—N6—C21—N8 | 0.4 (4) | N15—C50—C51—C52 | −42.2 (6) |
N5—N6—C21—N8 | 171.9 (4) | N14—C50—C51—C52 | 141.8 (5) |
C22—N6—C21—C20 | −175.9 (4) | C56—C51—C52—C53 | −0.5 (7) |
N5—N6—C21—C20 | −4.4 (7) | C50—C51—C52—C53 | 174.3 (4) |
C19—C20—C21—N8 | 137.8 (5) | C51—C52—C53—C54 | 1.0 (7) |
C15—C20—C21—N8 | −41.3 (6) | C52—C53—C54—C55 | −0.2 (8) |
C19—C20—C21—N6 | −46.7 (6) | C53—C54—C55—C56 | −1.1 (8) |
C15—C20—C21—N6 | 134.3 (4) | C54—C55—C56—C51 | 1.6 (8) |
N8—N7—C22—N6 | −0.5 (4) | C52—C51—C56—C55 | −0.8 (7) |
N8—N7—C22—C23 | −179.4 (4) | C50—C51—C56—C55 | −175.5 (4) |
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1B···O1i | 0.90 | 2.36 | 3.153 (6) | 148 |
N5—H5A···O2ii | 0.90 | 2.07 | 2.932 (6) | 159 |
N5—H5B···O4 | 0.91 | 2.17 | 3.067 (6) | 174 |
N9—H9A···O5 | 0.90 | 2.14 | 3.009 (8) | 161 |
N13—H13A···O8iii | 0.90 | 2.43 | 3.132 (7) | 136 |
N13—H13B···O7iv | 0.90 | 2.41 | 3.266 (7) | 159 |
Symmetry codes: (i) x, −y+3/2, z+1/2; (ii) −x+1, −y+1, −z+1; (iii) −x, −y+1, −z+1; (iv) −x, y+1/2, −z+3/2. |
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