Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520620004217/um5038sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2052520620004217/um5038Isup2.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2052520620004217/um5038sup3.pdf |
CCDC reference: 1993058
Data collection: SMART (Bruker, 2008); cell refinement: Bruker SMART; data reduction: SAINT (Bruker, 2008); program(s) used to solve structure: SHELXTL (Bruker, 2008); program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2015); molecular graphics: SHELXTL (Bruker, 2008); software used to prepare material for publication: SHELXTL (Bruker, 2008).
C52H32N8O8S2Zn2 | F(000) = 2224 |
Mr = 1091.71 | Dx = 1.560 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 7.8461 (13) Å | Cell parameters from 8828 reflections |
b = 20.359 (3) Å | θ = 2.4–27.2° |
c = 29.189 (5) Å | µ = 1.19 mm−1 |
β = 94.612 (3)° | T = 293 K |
V = 4647.5 (13) Å3 | Block, colourless |
Z = 4 | 0.25 × 0.22 × 0.18 mm |
Bruker APEX-II CCD diffractometer | 8066 reflections with I > 2σ(I) |
phi and ω scans | Rint = 0.028 |
Absorption correction: multi-scan SADABS; Bruker, 2008 | θmax = 27.7°, θmin = 1.4° |
Tmin = 0.755, Tmax = 0.814 | h = −10→9 |
31577 measured reflections | k = −26→25 |
10807 independent reflections | l = −36→38 |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.040 | H-atom parameters constrained |
wR(F2) = 0.121 | w = 1/[σ2(Fo2) + (0.070P)2 + 0.1132P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max = 0.001 |
10807 reflections | Δρmax = 1.28 e Å−3 |
649 parameters | Δρmin = −0.39 e Å−3 |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
x | y | z | Uiso*/Ueq | ||
Zn1 | 0.35966 (4) | 0.03133 (2) | 0.39527 (2) | 0.03881 (9) | |
Zn2 | 0.21940 (4) | 0.17720 (2) | 0.08552 (2) | 0.04737 (10) | |
S1 | 0.91495 (10) | 0.43000 (3) | 0.30804 (3) | 0.05454 (19) | |
S2 | 0.79685 (9) | −0.23573 (3) | 0.15215 (2) | 0.04759 (17) | |
O1 | 0.1771 (2) | 0.05273 (10) | 0.34737 (5) | 0.0493 (5) | |
O2 | 0.3569 (2) | 0.08826 (11) | 0.29806 (6) | 0.0569 (5) | |
O3 | −0.1255 (4) | 0.12198 (15) | 0.11732 (8) | 0.0993 (9) | |
O4 | 0.1339 (4) | 0.15504 (12) | 0.14420 (7) | 0.0738 (7) | |
O5 | 0.2463 (3) | −0.02961 (9) | 0.43215 (6) | 0.0497 (5) | |
O6 | 0.2959 (2) | 0.02594 (9) | 0.49738 (6) | 0.0498 (5) | |
O7 | −0.0866 (2) | −0.22912 (10) | 0.42148 (7) | 0.0548 (5) | |
O8 | −0.1542 (3) | −0.28049 (10) | 0.48192 (7) | 0.0698 (6) | |
N1 | 0.4757 (3) | 0.11547 (10) | 0.41465 (7) | 0.0387 (5) | |
N2 | 0.6170 (2) | 0.20721 (10) | 0.40527 (6) | 0.0350 (4) | |
N3 | 0.6395 (3) | 0.27561 (12) | 0.14692 (7) | 0.0482 (6) | |
N4 | 0.4498 (3) | 0.21643 (13) | 0.10585 (7) | 0.0506 (6) | |
N5 | 0.5388 (3) | −0.02786 (10) | 0.36933 (7) | 0.0412 (5) | |
N6 | 0.6670 (2) | −0.09433 (10) | 0.32342 (6) | 0.0361 (4) | |
N7 | 0.4185 (3) | −0.00892 (11) | 0.06894 (7) | 0.0464 (5) | |
N8 | 0.2891 (3) | 0.08710 (12) | 0.06313 (7) | 0.0546 (6) | |
C1 | 0.2123 (3) | 0.07614 (12) | 0.30883 (8) | 0.0399 (6) | |
C2 | 0.0596 (3) | 0.08804 (12) | 0.27469 (8) | 0.0378 (5) | |
C3 | 0.0879 (3) | 0.10482 (11) | 0.22975 (8) | 0.0399 (6) | |
H3 | 0.1992 | 0.1101 | 0.2216 | 0.048* | |
C4 | −0.0475 (4) | 0.11373 (12) | 0.19706 (9) | 0.0453 (6) | |
C5 | −0.2129 (4) | 0.10575 (15) | 0.20957 (11) | 0.0585 (8) | |
H5 | −0.3047 | 0.1109 | 0.1876 | 0.070* | |
C6 | −0.2428 (4) | 0.09023 (17) | 0.25431 (11) | 0.0611 (8) | |
H6 | −0.3543 | 0.0863 | 0.2627 | 0.073* | |
C7 | −0.1064 (4) | 0.08062 (14) | 0.28642 (10) | 0.0514 (7) | |
H7 | −0.1264 | 0.0690 | 0.3163 | 0.062* | |
C8 | −0.0152 (5) | 0.13102 (15) | 0.14860 (10) | 0.0622 (8) | |
C9 | 0.2332 (3) | −0.02033 (12) | 0.47547 (8) | 0.0354 (5) | |
C10 | 0.1331 (3) | −0.07262 (11) | 0.49774 (7) | 0.0299 (5) | |
C11 | 0.0608 (3) | −0.12440 (11) | 0.47247 (7) | 0.0315 (5) | |
H11 | 0.0698 | −0.1254 | 0.4409 | 0.038* | |
C12 | −0.0244 (3) | −0.17462 (11) | 0.49259 (8) | 0.0335 (5) | |
C13 | −0.0415 (3) | −0.17201 (12) | 0.53986 (8) | 0.0399 (6) | |
H13 | −0.0978 | −0.2056 | 0.5541 | 0.048* | |
C14 | 0.0249 (3) | −0.11980 (13) | 0.56549 (8) | 0.0419 (6) | |
H14 | 0.0107 | −0.1177 | 0.5968 | 0.050* | |
C15 | 0.1132 (3) | −0.07001 (12) | 0.54467 (7) | 0.0366 (5) | |
H15 | 0.1589 | −0.0351 | 0.5621 | 0.044* | |
C16 | −0.0931 (3) | −0.23061 (12) | 0.46397 (9) | 0.0430 (6) | |
C17 | 0.4970 (3) | 0.14724 (13) | 0.45611 (8) | 0.0432 (6) | |
H17 | 0.4578 | 0.1324 | 0.4835 | 0.052* | |
C18 | 0.5838 (3) | 0.20338 (13) | 0.45086 (8) | 0.0438 (6) | |
H18 | 0.6154 | 0.2339 | 0.4737 | 0.053* | |
C19 | 0.5492 (3) | 0.15290 (12) | 0.38534 (8) | 0.0393 (5) | |
H19 | 0.5536 | 0.1429 | 0.3544 | 0.047* | |
C20 | 0.6991 (3) | 0.25960 (12) | 0.38286 (8) | 0.0370 (5) | |
C21 | 0.7839 (3) | 0.30856 (14) | 0.40940 (9) | 0.0449 (6) | |
H21 | 0.7930 | 0.3051 | 0.4413 | 0.054* | |
C22 | 0.8541 (3) | 0.36181 (13) | 0.38890 (10) | 0.0492 (7) | |
H22 | 0.9096 | 0.3945 | 0.4067 | 0.059* | |
C23 | 0.8406 (3) | 0.36608 (12) | 0.34090 (9) | 0.0416 (6) | |
C24 | 0.7617 (3) | 0.31598 (12) | 0.31435 (9) | 0.0376 (5) | |
C25 | 0.6880 (3) | 0.26257 (12) | 0.33566 (8) | 0.0359 (5) | |
H25 | 0.6324 | 0.2296 | 0.3182 | 0.043* | |
C26 | 0.7638 (3) | 0.32861 (12) | 0.26579 (9) | 0.0386 (5) | |
C27 | 0.8456 (3) | 0.38914 (13) | 0.25715 (10) | 0.0444 (6) | |
C28 | 0.8655 (4) | 0.40950 (14) | 0.21240 (11) | 0.0528 (7) | |
H28 | 0.9229 | 0.4484 | 0.2070 | 0.063* | |
C29 | 0.8001 (4) | 0.37192 (14) | 0.17669 (11) | 0.0526 (7) | |
H29 | 0.8108 | 0.3857 | 0.1467 | 0.063* | |
C30 | 0.7167 (3) | 0.31258 (13) | 0.18459 (9) | 0.0435 (6) | |
C31 | 0.7024 (3) | 0.29022 (13) | 0.22892 (8) | 0.0409 (6) | |
H31 | 0.6520 | 0.2498 | 0.2339 | 0.049* | |
C32 | 0.6858 (5) | 0.2727 (3) | 0.10262 (12) | 0.0992 (16) | |
H32 | 0.7830 | 0.2913 | 0.0917 | 0.119* | |
C33 | 0.5676 (5) | 0.2385 (3) | 0.07825 (11) | 0.0966 (15) | |
H33 | 0.5656 | 0.2309 | 0.0468 | 0.116* | |
C34 | 0.4980 (3) | 0.23956 (13) | 0.14651 (8) | 0.0434 (6) | |
H34 | 0.4397 | 0.2317 | 0.1725 | 0.052* | |
C35 | 0.6468 (4) | −0.06929 (14) | 0.39504 (9) | 0.0527 (7) | |
H35 | 0.6628 | −0.0690 | 0.4270 | 0.063* | |
C36 | 0.7248 (4) | −0.10964 (15) | 0.36800 (9) | 0.0541 (7) | |
H36 | 0.8036 | −0.1421 | 0.3773 | 0.065* | |
C37 | 0.5551 (3) | −0.04427 (13) | 0.32643 (8) | 0.0382 (5) | |
H37 | 0.4970 | −0.0240 | 0.3012 | 0.046* | |
C38 | 0.7039 (3) | −0.12878 (11) | 0.28246 (8) | 0.0339 (5) | |
C39 | 0.7892 (3) | −0.18894 (12) | 0.28643 (9) | 0.0419 (6) | |
H39 | 0.8240 | −0.2052 | 0.3154 | 0.050* | |
C40 | 0.8223 (3) | −0.22417 (12) | 0.24840 (9) | 0.0437 (6) | |
H40 | 0.8801 | −0.2640 | 0.2513 | 0.052* | |
C41 | 0.7675 (3) | −0.19927 (12) | 0.20494 (9) | 0.0390 (5) | |
C42 | 0.6827 (3) | −0.13846 (11) | 0.20070 (8) | 0.0337 (5) | |
C43 | 0.6525 (3) | −0.10286 (11) | 0.23999 (8) | 0.0352 (5) | |
H43 | 0.5984 | −0.0622 | 0.2376 | 0.042* | |
C44 | 0.6430 (3) | −0.12121 (12) | 0.15300 (8) | 0.0350 (5) | |
C45 | 0.5517 (3) | −0.06715 (12) | 0.13480 (8) | 0.0384 (5) | |
H45 | 0.5114 | −0.0354 | 0.1541 | 0.046* | |
C46 | 0.5221 (3) | −0.06138 (13) | 0.08777 (8) | 0.0411 (6) | |
C47 | 0.5821 (4) | −0.10841 (14) | 0.05825 (9) | 0.0483 (6) | |
H47 | 0.5611 | −0.1034 | 0.0266 | 0.058* | |
C48 | 0.6717 (4) | −0.16196 (14) | 0.07552 (9) | 0.0467 (6) | |
H48 | 0.7137 | −0.1930 | 0.0559 | 0.056* | |
C49 | 0.6988 (3) | −0.16906 (12) | 0.12320 (9) | 0.0403 (6) | |
C50 | 0.2868 (4) | −0.01427 (15) | 0.03480 (9) | 0.0525 (7) | |
H50 | 0.2566 | −0.0514 | 0.0174 | 0.063* | |
C51 | 0.2112 (4) | 0.04504 (15) | 0.03180 (9) | 0.0555 (7) | |
H51 | 0.1188 | 0.0558 | 0.0112 | 0.067* | |
C52 | 0.4145 (4) | 0.05292 (15) | 0.08434 (9) | 0.0574 (8) | |
H52 | 0.4911 | 0.0698 | 0.1073 | 0.069* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.05055 (19) | 0.03986 (17) | 0.02681 (14) | −0.01075 (12) | 0.00796 (12) | −0.00022 (11) |
Zn2 | 0.0648 (2) | 0.04482 (19) | 0.03150 (16) | 0.00583 (14) | −0.00233 (13) | 0.00894 (12) |
S1 | 0.0513 (4) | 0.0319 (3) | 0.0819 (5) | −0.0090 (3) | 0.0139 (4) | −0.0028 (3) |
S2 | 0.0512 (4) | 0.0339 (3) | 0.0589 (4) | 0.0048 (3) | 0.0126 (3) | −0.0098 (3) |
O1 | 0.0590 (12) | 0.0613 (12) | 0.0276 (8) | −0.0049 (9) | 0.0033 (8) | 0.0016 (8) |
O2 | 0.0473 (12) | 0.0807 (15) | 0.0425 (10) | −0.0075 (10) | 0.0027 (8) | 0.0046 (10) |
O3 | 0.140 (2) | 0.107 (2) | 0.0452 (13) | −0.0150 (19) | −0.0286 (14) | 0.0177 (14) |
O4 | 0.1022 (19) | 0.0752 (16) | 0.0458 (12) | 0.0071 (14) | 0.0172 (12) | 0.0247 (11) |
O5 | 0.0707 (13) | 0.0478 (11) | 0.0325 (9) | −0.0153 (9) | 0.0159 (8) | 0.0010 (8) |
O6 | 0.0588 (12) | 0.0423 (11) | 0.0481 (10) | −0.0193 (9) | 0.0035 (9) | −0.0026 (8) |
O7 | 0.0594 (12) | 0.0553 (12) | 0.0502 (11) | −0.0105 (9) | 0.0062 (9) | −0.0214 (9) |
O8 | 0.0975 (17) | 0.0457 (12) | 0.0641 (13) | −0.0303 (12) | −0.0065 (12) | 0.0044 (10) |
N1 | 0.0425 (12) | 0.0405 (11) | 0.0331 (10) | −0.0056 (9) | 0.0024 (8) | −0.0008 (9) |
N2 | 0.0378 (11) | 0.0353 (11) | 0.0313 (9) | −0.0022 (8) | −0.0008 (8) | −0.0026 (8) |
N3 | 0.0392 (12) | 0.0685 (16) | 0.0380 (11) | 0.0026 (11) | 0.0099 (9) | 0.0097 (11) |
N4 | 0.0516 (14) | 0.0669 (16) | 0.0333 (11) | 0.0100 (11) | 0.0042 (9) | 0.0050 (11) |
N5 | 0.0499 (13) | 0.0415 (12) | 0.0324 (10) | −0.0074 (9) | 0.0044 (9) | 0.0004 (9) |
N6 | 0.0365 (11) | 0.0386 (11) | 0.0327 (10) | −0.0008 (8) | −0.0005 (8) | 0.0026 (8) |
N7 | 0.0658 (15) | 0.0410 (12) | 0.0318 (10) | −0.0017 (11) | 0.0002 (10) | 0.0010 (9) |
N8 | 0.0808 (18) | 0.0436 (13) | 0.0373 (11) | 0.0038 (12) | −0.0082 (11) | 0.0059 (10) |
C1 | 0.0515 (16) | 0.0387 (14) | 0.0294 (11) | −0.0032 (11) | 0.0036 (10) | −0.0057 (10) |
C2 | 0.0478 (14) | 0.0318 (12) | 0.0342 (12) | −0.0011 (10) | 0.0056 (10) | −0.0010 (10) |
C3 | 0.0560 (16) | 0.0286 (12) | 0.0357 (12) | −0.0032 (10) | 0.0071 (11) | 0.0021 (10) |
C4 | 0.0663 (18) | 0.0297 (13) | 0.0391 (13) | −0.0008 (12) | −0.0005 (12) | 0.0030 (10) |
C5 | 0.0592 (19) | 0.0512 (18) | 0.0621 (18) | 0.0027 (14) | −0.0131 (14) | 0.0031 (14) |
C6 | 0.0473 (17) | 0.069 (2) | 0.0670 (19) | −0.0008 (14) | 0.0060 (14) | 0.0072 (16) |
C7 | 0.0555 (17) | 0.0538 (17) | 0.0462 (15) | −0.0050 (13) | 0.0122 (13) | 0.0035 (13) |
C8 | 0.097 (3) | 0.0461 (17) | 0.0427 (16) | 0.0072 (17) | −0.0020 (16) | 0.0134 (13) |
C9 | 0.0352 (12) | 0.0366 (13) | 0.0346 (12) | 0.0006 (10) | 0.0042 (9) | 0.0058 (10) |
C10 | 0.0325 (12) | 0.0303 (11) | 0.0269 (10) | 0.0017 (9) | 0.0033 (8) | 0.0009 (9) |
C11 | 0.0343 (12) | 0.0369 (12) | 0.0235 (10) | 0.0021 (9) | 0.0030 (8) | 0.0003 (9) |
C12 | 0.0357 (12) | 0.0313 (12) | 0.0335 (11) | 0.0016 (9) | 0.0019 (9) | 0.0010 (9) |
C13 | 0.0427 (14) | 0.0397 (14) | 0.0382 (12) | −0.0046 (10) | 0.0082 (10) | 0.0086 (10) |
C14 | 0.0505 (15) | 0.0529 (16) | 0.0227 (10) | −0.0017 (12) | 0.0070 (10) | 0.0019 (10) |
C15 | 0.0435 (13) | 0.0379 (13) | 0.0284 (11) | −0.0011 (10) | 0.0018 (9) | −0.0059 (10) |
C16 | 0.0389 (14) | 0.0330 (13) | 0.0560 (16) | −0.0003 (10) | −0.0036 (11) | −0.0019 (12) |
C17 | 0.0513 (15) | 0.0477 (15) | 0.0309 (12) | 0.0013 (12) | 0.0055 (10) | −0.0018 (11) |
C18 | 0.0562 (16) | 0.0447 (15) | 0.0304 (11) | −0.0034 (12) | 0.0029 (11) | −0.0080 (11) |
C19 | 0.0479 (14) | 0.0394 (13) | 0.0303 (11) | −0.0097 (11) | 0.0018 (10) | −0.0046 (10) |
C20 | 0.0331 (12) | 0.0337 (12) | 0.0441 (13) | −0.0017 (9) | 0.0033 (10) | −0.0035 (10) |
C21 | 0.0435 (15) | 0.0500 (16) | 0.0411 (13) | −0.0051 (11) | 0.0020 (11) | −0.0125 (12) |
C22 | 0.0433 (15) | 0.0387 (15) | 0.0653 (18) | −0.0078 (11) | 0.0029 (13) | −0.0186 (13) |
C23 | 0.0369 (13) | 0.0297 (13) | 0.0588 (16) | −0.0020 (10) | 0.0075 (11) | −0.0055 (11) |
C24 | 0.0310 (12) | 0.0332 (13) | 0.0483 (14) | −0.0016 (9) | 0.0012 (10) | −0.0019 (10) |
C25 | 0.0357 (13) | 0.0338 (12) | 0.0379 (12) | −0.0058 (9) | 0.0012 (10) | −0.0026 (10) |
C26 | 0.0313 (12) | 0.0346 (13) | 0.0503 (14) | 0.0000 (9) | 0.0060 (10) | 0.0068 (11) |
C27 | 0.0348 (13) | 0.0338 (13) | 0.0652 (17) | 0.0012 (10) | 0.0079 (12) | 0.0056 (12) |
C28 | 0.0458 (16) | 0.0370 (15) | 0.077 (2) | 0.0026 (12) | 0.0171 (14) | 0.0206 (14) |
C29 | 0.0472 (16) | 0.0486 (17) | 0.0637 (18) | 0.0096 (12) | 0.0147 (13) | 0.0229 (14) |
C30 | 0.0326 (13) | 0.0500 (16) | 0.0485 (14) | 0.0065 (11) | 0.0059 (11) | 0.0132 (12) |
C31 | 0.0339 (13) | 0.0418 (14) | 0.0468 (13) | −0.0026 (10) | 0.0033 (10) | 0.0085 (11) |
C32 | 0.082 (3) | 0.167 (5) | 0.052 (2) | −0.043 (3) | 0.0297 (19) | 0.003 (2) |
C33 | 0.076 (3) | 0.177 (5) | 0.0382 (16) | −0.037 (3) | 0.0182 (16) | −0.006 (2) |
C34 | 0.0464 (15) | 0.0493 (15) | 0.0355 (12) | 0.0081 (12) | 0.0092 (11) | 0.0043 (11) |
C35 | 0.074 (2) | 0.0533 (17) | 0.0297 (12) | −0.0067 (14) | −0.0043 (12) | 0.0016 (12) |
C36 | 0.0673 (19) | 0.0548 (18) | 0.0376 (14) | 0.0094 (14) | −0.0124 (13) | 0.0018 (13) |
C37 | 0.0429 (14) | 0.0433 (14) | 0.0288 (11) | −0.0016 (11) | 0.0050 (10) | 0.0022 (10) |
C38 | 0.0307 (12) | 0.0341 (12) | 0.0369 (12) | −0.0015 (9) | 0.0029 (9) | 0.0014 (10) |
C39 | 0.0412 (14) | 0.0359 (13) | 0.0478 (14) | −0.0008 (10) | −0.0005 (11) | 0.0115 (11) |
C40 | 0.0457 (15) | 0.0272 (12) | 0.0585 (16) | 0.0057 (10) | 0.0068 (12) | 0.0075 (11) |
C41 | 0.0355 (13) | 0.0311 (12) | 0.0511 (14) | −0.0011 (10) | 0.0081 (10) | −0.0025 (11) |
C42 | 0.0330 (12) | 0.0278 (12) | 0.0405 (12) | −0.0012 (9) | 0.0040 (9) | 0.0001 (9) |
C43 | 0.0373 (13) | 0.0299 (12) | 0.0390 (12) | 0.0039 (9) | 0.0071 (10) | −0.0007 (10) |
C44 | 0.0373 (13) | 0.0334 (12) | 0.0349 (11) | −0.0001 (10) | 0.0074 (9) | −0.0044 (10) |
C45 | 0.0475 (14) | 0.0339 (13) | 0.0345 (12) | 0.0020 (10) | 0.0073 (10) | −0.0032 (10) |
C46 | 0.0494 (15) | 0.0387 (14) | 0.0355 (12) | 0.0003 (11) | 0.0060 (10) | 0.0004 (10) |
C47 | 0.0619 (18) | 0.0525 (17) | 0.0320 (12) | −0.0062 (13) | 0.0126 (11) | −0.0045 (11) |
C48 | 0.0548 (16) | 0.0455 (15) | 0.0418 (13) | −0.0037 (12) | 0.0167 (12) | −0.0133 (12) |
C49 | 0.0391 (13) | 0.0363 (13) | 0.0469 (14) | −0.0037 (10) | 0.0129 (11) | −0.0073 (11) |
C50 | 0.0662 (19) | 0.0532 (17) | 0.0369 (13) | −0.0084 (14) | −0.0038 (12) | 0.0003 (12) |
C51 | 0.0638 (19) | 0.0595 (19) | 0.0417 (15) | −0.0021 (15) | −0.0043 (13) | 0.0047 (13) |
C52 | 0.089 (2) | 0.0421 (16) | 0.0382 (14) | 0.0029 (15) | −0.0129 (14) | 0.0004 (12) |
Zn1—O5 | 1.9087 (17) | C12—C16 | 1.488 (3) |
Zn1—O1 | 1.9685 (18) | C13—C14 | 1.378 (4) |
Zn1—N1 | 2.000 (2) | C13—H13 | 0.9300 |
Zn1—N5 | 2.042 (2) | C14—C15 | 1.395 (3) |
Zn2—O4 | 1.942 (2) | C14—H14 | 0.9300 |
Zn2—N4 | 2.021 (2) | C15—H15 | 0.9300 |
Zn2—N8 | 2.037 (2) | C16—Zn2ii | 2.522 (3) |
Zn2—O8i | 2.172 (2) | C17—C18 | 1.345 (4) |
Zn2—O7i | 2.1751 (19) | C17—H17 | 0.9300 |
Zn2—C16i | 2.522 (3) | C18—H18 | 0.9300 |
S1—C23 | 1.745 (3) | C19—H19 | 0.9300 |
S1—C27 | 1.751 (3) | C20—C25 | 1.375 (3) |
S2—C41 | 1.742 (3) | C20—C21 | 1.398 (3) |
S2—C49 | 1.745 (3) | C21—C22 | 1.374 (4) |
O1—C1 | 1.272 (3) | C21—H21 | 0.9300 |
O2—C1 | 1.227 (3) | C22—C23 | 1.399 (4) |
O3—C8 | 1.220 (4) | C22—H22 | 0.9300 |
O4—C8 | 1.284 (4) | C23—C24 | 1.395 (3) |
O5—C9 | 1.291 (3) | C24—C25 | 1.401 (3) |
O6—C9 | 1.220 (3) | C24—C26 | 1.442 (3) |
O7—C16 | 1.246 (3) | C25—H25 | 0.9300 |
O7—Zn2ii | 2.1751 (19) | C26—C31 | 1.385 (4) |
O8—C16 | 1.255 (3) | C26—C27 | 1.421 (3) |
O8—Zn2ii | 2.172 (2) | C27—C28 | 1.391 (4) |
N1—C19 | 1.313 (3) | C28—C29 | 1.360 (4) |
N1—C17 | 1.371 (3) | C28—H28 | 0.9300 |
N2—C19 | 1.340 (3) | C29—C30 | 1.401 (4) |
N2—C18 | 1.379 (3) | C29—H29 | 0.9300 |
N2—C20 | 1.431 (3) | C30—C31 | 1.385 (3) |
N3—C34 | 1.330 (3) | C31—H31 | 0.9300 |
N3—C32 | 1.373 (4) | C32—C33 | 1.321 (5) |
N3—C30 | 1.427 (4) | C32—H32 | 0.9300 |
N4—C34 | 1.304 (3) | C33—H33 | 0.9300 |
N4—C33 | 1.351 (4) | C34—H34 | 0.9300 |
N5—C37 | 1.312 (3) | C35—C36 | 1.323 (4) |
N5—C35 | 1.375 (4) | C35—H35 | 0.9300 |
N6—C37 | 1.352 (3) | C36—H36 | 0.9300 |
N6—C36 | 1.379 (3) | C37—H37 | 0.9300 |
N6—C38 | 1.436 (3) | C38—C43 | 1.377 (3) |
N7—C52 | 1.338 (4) | C38—C39 | 1.396 (3) |
N7—C50 | 1.381 (3) | C39—C40 | 1.364 (4) |
N7—C46 | 1.425 (3) | C39—H39 | 0.9300 |
N8—C52 | 1.318 (4) | C40—C41 | 1.401 (3) |
N8—C51 | 1.361 (4) | C40—H40 | 0.9300 |
C1—C2 | 1.515 (3) | C41—C42 | 1.406 (3) |
C2—C7 | 1.381 (4) | C42—C43 | 1.393 (3) |
C2—C3 | 1.390 (3) | C42—C44 | 1.445 (3) |
C3—C4 | 1.382 (4) | C43—H43 | 0.9300 |
C3—H3 | 0.9300 | C44—C45 | 1.395 (3) |
C4—C5 | 1.386 (4) | C44—C49 | 1.400 (3) |
C4—C8 | 1.499 (4) | C45—C46 | 1.379 (3) |
C5—C6 | 1.382 (4) | C45—H45 | 0.9300 |
C5—H5 | 0.9300 | C46—C47 | 1.395 (4) |
C6—C7 | 1.379 (4) | C47—C48 | 1.372 (4) |
C6—H6 | 0.9300 | C47—H47 | 0.9300 |
C7—H7 | 0.9300 | C48—C49 | 1.398 (4) |
C9—C10 | 1.501 (3) | C48—H48 | 0.9300 |
C10—C11 | 1.382 (3) | C50—C51 | 1.345 (4) |
C10—C15 | 1.392 (3) | C50—H50 | 0.9300 |
C11—C12 | 1.378 (3) | C51—H51 | 0.9300 |
C11—H11 | 0.9300 | C52—H52 | 0.9300 |
C12—C13 | 1.398 (3) | ||
O5—Zn1—O1 | 101.47 (8) | C17—C18—N2 | 107.1 (2) |
O5—Zn1—N1 | 128.27 (8) | C17—C18—H18 | 126.4 |
O1—Zn1—N1 | 107.46 (8) | N2—C18—H18 | 126.4 |
O5—Zn1—N5 | 101.03 (8) | N1—C19—N2 | 112.1 (2) |
O1—Zn1—N5 | 110.51 (8) | N1—C19—H19 | 124.0 |
N1—Zn1—N5 | 107.40 (8) | N2—C19—H19 | 124.0 |
O4—Zn2—N4 | 101.36 (10) | C25—C20—C21 | 120.9 (2) |
O4—Zn2—N8 | 101.20 (10) | C25—C20—N2 | 119.8 (2) |
N4—Zn2—N8 | 101.15 (10) | C21—C20—N2 | 119.3 (2) |
O4—Zn2—O8i | 144.95 (10) | C22—C21—C20 | 120.7 (2) |
N4—Zn2—O8i | 104.44 (9) | C22—C21—H21 | 119.6 |
N8—Zn2—O8i | 96.67 (8) | C20—C21—H21 | 119.6 |
O4—Zn2—O7i | 95.15 (9) | C21—C22—C23 | 119.0 (2) |
N4—Zn2—O7i | 95.25 (9) | C21—C22—H22 | 120.5 |
N8—Zn2—O7i | 153.97 (8) | C23—C22—H22 | 120.5 |
O8i—Zn2—O7i | 59.40 (7) | C24—C23—C22 | 120.3 (2) |
O4—Zn2—C16i | 122.04 (10) | C24—C23—S1 | 113.1 (2) |
N4—Zn2—C16i | 100.08 (9) | C22—C23—S1 | 126.5 (2) |
N8—Zn2—C16i | 126.13 (9) | C23—C24—C25 | 120.1 (2) |
O8i—Zn2—C16i | 29.84 (8) | C23—C24—C26 | 112.1 (2) |
O7i—Zn2—C16i | 29.60 (8) | C25—C24—C26 | 127.8 (2) |
C23—S1—C27 | 90.99 (12) | C20—C25—C24 | 119.0 (2) |
C41—S2—C49 | 90.71 (12) | C20—C25—H25 | 120.5 |
C1—O1—Zn1 | 120.88 (17) | C24—C25—H25 | 120.5 |
C8—O4—Zn2 | 124.0 (2) | C31—C26—C27 | 119.0 (2) |
C9—O5—Zn1 | 122.32 (16) | C31—C26—C24 | 129.2 (2) |
C16—O7—Zn2ii | 90.82 (16) | C27—C26—C24 | 111.7 (2) |
C16—O8—Zn2ii | 90.72 (17) | C28—C27—C26 | 120.8 (3) |
C19—N1—C17 | 105.8 (2) | C28—C27—S1 | 127.2 (2) |
C19—N1—Zn1 | 121.77 (16) | C26—C27—S1 | 112.0 (2) |
C17—N1—Zn1 | 132.41 (17) | C29—C28—C27 | 119.2 (3) |
C19—N2—C18 | 105.8 (2) | C29—C28—H28 | 120.4 |
C19—N2—C20 | 126.5 (2) | C27—C28—H28 | 120.4 |
C18—N2—C20 | 127.6 (2) | C28—C29—C30 | 120.7 (3) |
C34—N3—C32 | 104.6 (3) | C28—C29—H29 | 119.6 |
C34—N3—C30 | 126.9 (2) | C30—C29—H29 | 119.6 |
C32—N3—C30 | 128.4 (3) | C31—C30—C29 | 120.7 (3) |
C34—N4—C33 | 105.1 (3) | C31—C30—N3 | 119.0 (2) |
C34—N4—Zn2 | 126.65 (18) | C29—C30—N3 | 120.2 (2) |
C33—N4—Zn2 | 126.5 (2) | C26—C31—C30 | 119.4 (2) |
C37—N5—C35 | 105.1 (2) | C26—C31—H31 | 120.3 |
C37—N5—Zn1 | 128.83 (18) | C30—C31—H31 | 120.3 |
C35—N5—Zn1 | 124.89 (17) | C33—C32—N3 | 107.6 (3) |
C37—N6—C36 | 106.0 (2) | C33—C32—H32 | 126.2 |
C37—N6—C38 | 126.70 (19) | N3—C32—H32 | 126.2 |
C36—N6—C38 | 127.0 (2) | C32—C33—N4 | 109.8 (3) |
C52—N7—C50 | 106.3 (2) | C32—C33—H33 | 125.1 |
C52—N7—C46 | 127.2 (2) | N4—C33—H33 | 125.1 |
C50—N7—C46 | 126.1 (2) | N4—C34—N3 | 112.9 (2) |
C52—N8—C51 | 105.1 (2) | N4—C34—H34 | 123.6 |
C52—N8—Zn2 | 122.29 (19) | N3—C34—H34 | 123.6 |
C51—N8—Zn2 | 131.7 (2) | C36—C35—N5 | 110.5 (2) |
O2—C1—O1 | 125.0 (2) | C36—C35—H35 | 124.8 |
O2—C1—C2 | 119.9 (2) | N5—C35—H35 | 124.8 |
O1—C1—C2 | 115.1 (2) | C35—C36—N6 | 106.8 (2) |
C7—C2—C3 | 119.1 (2) | C35—C36—H36 | 126.6 |
C7—C2—C1 | 122.1 (2) | N6—C36—H36 | 126.6 |
C3—C2—C1 | 118.8 (2) | N5—C37—N6 | 111.6 (2) |
C4—C3—C2 | 120.8 (2) | N5—C37—H37 | 124.2 |
C4—C3—H3 | 119.6 | N6—C37—H37 | 124.2 |
C2—C3—H3 | 119.6 | C43—C38—C39 | 121.0 (2) |
C3—C4—C5 | 119.1 (2) | C43—C38—N6 | 119.9 (2) |
C3—C4—C8 | 120.2 (3) | C39—C38—N6 | 119.1 (2) |
C5—C4—C8 | 120.6 (3) | C40—C39—C38 | 121.0 (2) |
C6—C5—C4 | 120.6 (3) | C40—C39—H39 | 119.5 |
C6—C5—H5 | 119.7 | C38—C39—H39 | 119.5 |
C4—C5—H5 | 119.7 | C39—C40—C41 | 118.8 (2) |
C7—C6—C5 | 119.6 (3) | C39—C40—H40 | 120.6 |
C7—C6—H6 | 120.2 | C41—C40—H40 | 120.6 |
C5—C6—H6 | 120.2 | C40—C41—C42 | 120.5 (2) |
C6—C7—C2 | 120.8 (3) | C40—C41—S2 | 126.43 (19) |
C6—C7—H7 | 119.6 | C42—C41—S2 | 113.10 (18) |
C2—C7—H7 | 119.6 | C43—C42—C41 | 119.7 (2) |
O3—C8—O4 | 125.4 (3) | C43—C42—C44 | 129.0 (2) |
O3—C8—C4 | 120.5 (3) | C41—C42—C44 | 111.3 (2) |
O4—C8—C4 | 114.1 (3) | C38—C43—C42 | 119.0 (2) |
O6—C9—O5 | 124.5 (2) | C38—C43—H43 | 120.5 |
O6—C9—C10 | 121.6 (2) | C42—C43—H43 | 120.5 |
O5—C9—C10 | 113.9 (2) | C45—C44—C49 | 119.3 (2) |
C11—C10—C15 | 118.7 (2) | C45—C44—C42 | 128.5 (2) |
C11—C10—C9 | 121.11 (19) | C49—C44—C42 | 112.1 (2) |
C15—C10—C9 | 120.2 (2) | C46—C45—C44 | 119.1 (2) |
C12—C11—C10 | 122.1 (2) | C46—C45—H45 | 120.4 |
C12—C11—H11 | 119.0 | C44—C45—H45 | 120.4 |
C10—C11—H11 | 119.0 | C45—C46—C47 | 121.2 (2) |
C11—C12—C13 | 118.7 (2) | C45—C46—N7 | 119.6 (2) |
C11—C12—C16 | 119.7 (2) | C47—C46—N7 | 119.1 (2) |
C13—C12—C16 | 121.6 (2) | C48—C47—C46 | 120.5 (2) |
C14—C13—C12 | 120.2 (2) | C48—C47—H47 | 119.8 |
C14—C13—H13 | 119.9 | C46—C47—H47 | 119.8 |
C12—C13—H13 | 119.9 | C47—C48—C49 | 118.7 (2) |
C13—C14—C15 | 120.2 (2) | C47—C48—H48 | 120.6 |
C13—C14—H14 | 119.9 | C49—C48—H48 | 120.6 |
C15—C14—H14 | 119.9 | C48—C49—C44 | 121.1 (2) |
C10—C15—C14 | 120.0 (2) | C48—C49—S2 | 126.0 (2) |
C10—C15—H15 | 120.0 | C44—C49—S2 | 112.85 (19) |
C14—C15—H15 | 120.0 | C51—C50—N7 | 106.1 (3) |
O7—C16—O8 | 118.9 (2) | C51—C50—H50 | 127.0 |
O7—C16—C12 | 119.9 (2) | N7—C50—H50 | 127.0 |
O8—C16—C12 | 121.2 (2) | C50—C51—N8 | 110.5 (3) |
O7—C16—Zn2ii | 59.58 (14) | C50—C51—H51 | 124.8 |
O8—C16—Zn2ii | 59.43 (14) | N8—C51—H51 | 124.8 |
C12—C16—Zn2ii | 177.79 (18) | N8—C52—N7 | 112.1 (3) |
C18—C17—N1 | 109.1 (2) | N8—C52—H52 | 124.0 |
C18—C17—H17 | 125.4 | N7—C52—H52 | 124.0 |
N1—C17—H17 | 125.4 | ||
Zn1—O1—C1—O2 | −1.1 (4) | C23—S1—C27—C26 | 1.4 (2) |
Zn1—O1—C1—C2 | 177.97 (15) | C26—C27—C28—C29 | 2.4 (4) |
O2—C1—C2—C7 | −174.3 (3) | S1—C27—C28—C29 | −178.7 (2) |
O1—C1—C2—C7 | 6.6 (4) | C27—C28—C29—C30 | −1.4 (4) |
O2—C1—C2—C3 | 7.9 (4) | C28—C29—C30—C31 | −1.4 (4) |
O1—C1—C2—C3 | −171.2 (2) | C28—C29—C30—N3 | 176.1 (2) |
C7—C2—C3—C4 | −0.3 (4) | C34—N3—C30—C31 | 31.7 (4) |
C1—C2—C3—C4 | 177.6 (2) | C32—N3—C30—C31 | −153.3 (4) |
C2—C3—C4—C5 | 0.0 (4) | C34—N3—C30—C29 | −145.9 (3) |
C2—C3—C4—C8 | −179.3 (2) | C32—N3—C30—C29 | 29.1 (5) |
C3—C4—C5—C6 | 1.2 (4) | C27—C26—C31—C30 | −2.2 (4) |
C8—C4—C5—C6 | −179.6 (3) | C24—C26—C31—C30 | 179.4 (2) |
C4—C5—C6—C7 | −2.0 (5) | C29—C30—C31—C26 | 3.2 (4) |
C5—C6—C7—C2 | 1.7 (5) | N3—C30—C31—C26 | −174.4 (2) |
C3—C2—C7—C6 | −0.6 (4) | C34—N3—C32—C33 | 3.0 (5) |
C1—C2—C7—C6 | −178.4 (3) | C30—N3—C32—C33 | −172.9 (4) |
Zn2—O4—C8—O3 | −3.9 (5) | N3—C32—C33—N4 | −3.0 (6) |
Zn2—O4—C8—C4 | 176.07 (18) | C34—N4—C33—C32 | 1.7 (5) |
C3—C4—C8—O3 | 160.3 (3) | Zn2—N4—C33—C32 | 167.3 (3) |
C5—C4—C8—O3 | −18.9 (5) | C33—N4—C34—N3 | 0.3 (4) |
C3—C4—C8—O4 | −19.6 (4) | Zn2—N4—C34—N3 | −165.25 (19) |
C5—C4—C8—O4 | 161.1 (3) | C32—N3—C34—N4 | −2.1 (4) |
Zn1—O5—C9—O6 | −2.9 (4) | C30—N3—C34—N4 | 173.9 (2) |
Zn1—O5—C9—C10 | 177.61 (15) | C37—N5—C35—C36 | −0.4 (3) |
O6—C9—C10—C11 | 179.2 (2) | Zn1—N5—C35—C36 | 168.3 (2) |
O5—C9—C10—C11 | −1.3 (3) | N5—C35—C36—N6 | 0.1 (3) |
O6—C9—C10—C15 | −1.5 (4) | C37—N6—C36—C35 | 0.2 (3) |
O5—C9—C10—C15 | 178.0 (2) | C38—N6—C36—C35 | −174.0 (2) |
C15—C10—C11—C12 | −2.6 (3) | C35—N5—C37—N6 | 0.5 (3) |
C9—C10—C11—C12 | 176.8 (2) | Zn1—N5—C37—N6 | −167.62 (16) |
C10—C11—C12—C13 | 1.6 (3) | C36—N6—C37—N5 | −0.4 (3) |
C10—C11—C12—C16 | −177.3 (2) | C38—N6—C37—N5 | 173.7 (2) |
C11—C12—C13—C14 | 0.5 (4) | C37—N6—C38—C43 | 14.6 (3) |
C16—C12—C13—C14 | 179.4 (2) | C36—N6—C38—C43 | −172.4 (2) |
C12—C13—C14—C15 | −1.6 (4) | C37—N6—C38—C39 | −164.3 (2) |
C11—C10—C15—C14 | 1.4 (3) | C36—N6—C38—C39 | 8.7 (4) |
C9—C10—C15—C14 | −177.9 (2) | C43—C38—C39—C40 | −0.8 (4) |
C13—C14—C15—C10 | 0.7 (4) | N6—C38—C39—C40 | 178.1 (2) |
Zn2ii—O7—C16—O8 | 4.2 (3) | C38—C39—C40—C41 | −0.6 (4) |
Zn2ii—O7—C16—C12 | −177.5 (2) | C39—C40—C41—C42 | 1.1 (4) |
Zn2ii—O8—C16—O7 | −4.3 (3) | C39—C40—C41—S2 | 179.67 (19) |
Zn2ii—O8—C16—C12 | 177.5 (2) | C49—S2—C41—C40 | −177.6 (2) |
C11—C12—C16—O7 | −6.2 (4) | C49—S2—C41—C42 | 0.98 (19) |
C13—C12—C16—O7 | 174.8 (2) | C40—C41—C42—C43 | −0.2 (3) |
C11—C12—C16—O8 | 172.0 (2) | S2—C41—C42—C43 | −178.96 (18) |
C13—C12—C16—O8 | −7.0 (4) | C40—C41—C42—C44 | 178.0 (2) |
C19—N1—C17—C18 | −0.2 (3) | S2—C41—C42—C44 | −0.7 (3) |
Zn1—N1—C17—C18 | −179.22 (19) | C39—C38—C43—C42 | 1.7 (3) |
N1—C17—C18—N2 | 0.3 (3) | N6—C38—C43—C42 | −177.1 (2) |
C19—N2—C18—C17 | −0.3 (3) | C41—C42—C43—C38 | −1.2 (3) |
C20—N2—C18—C17 | 176.8 (2) | C44—C42—C43—C38 | −179.1 (2) |
C17—N1—C19—N2 | 0.0 (3) | C43—C42—C44—C45 | −6.0 (4) |
Zn1—N1—C19—N2 | 179.15 (16) | C41—C42—C44—C45 | 176.0 (2) |
C18—N2—C19—N1 | 0.2 (3) | C43—C42—C44—C49 | 178.0 (2) |
C20—N2—C19—N1 | −176.9 (2) | C41—C42—C44—C49 | −0.1 (3) |
C19—N2—C20—C25 | 11.2 (4) | C49—C44—C45—C46 | −1.5 (4) |
C18—N2—C20—C25 | −165.3 (2) | C42—C44—C45—C46 | −177.3 (2) |
C19—N2—C20—C21 | −171.3 (2) | C44—C45—C46—C47 | −0.2 (4) |
C18—N2—C20—C21 | 12.2 (4) | C44—C45—C46—N7 | 175.5 (2) |
C25—C20—C21—C22 | 1.9 (4) | C52—N7—C46—C45 | 38.1 (4) |
N2—C20—C21—C22 | −175.6 (2) | C50—N7—C46—C45 | −132.8 (3) |
C20—C21—C22—C23 | −0.5 (4) | C52—N7—C46—C47 | −146.1 (3) |
C21—C22—C23—C24 | −1.9 (4) | C50—N7—C46—C47 | 43.0 (4) |
C21—C22—C23—S1 | 178.2 (2) | C45—C46—C47—C48 | 0.3 (4) |
C27—S1—C23—C24 | −1.5 (2) | N7—C46—C47—C48 | −175.4 (2) |
C27—S1—C23—C22 | 178.4 (2) | C46—C47—C48—C49 | 1.2 (4) |
C22—C23—C24—C25 | 3.1 (4) | C47—C48—C49—C44 | −2.9 (4) |
S1—C23—C24—C25 | −176.99 (18) | C47—C48—C49—S2 | 175.6 (2) |
C22—C23—C24—C26 | −178.7 (2) | C45—C44—C49—C48 | 3.1 (4) |
S1—C23—C24—C26 | 1.2 (3) | C42—C44—C49—C48 | 179.6 (2) |
C21—C20—C25—C24 | −0.7 (4) | C45—C44—C49—S2 | −175.62 (19) |
N2—C20—C25—C24 | 176.8 (2) | C42—C44—C49—S2 | 0.9 (3) |
C23—C24—C25—C20 | −1.8 (4) | C41—S2—C49—C48 | −179.7 (2) |
C26—C24—C25—C20 | −179.7 (2) | C41—S2—C49—C44 | −1.05 (19) |
C23—C24—C26—C31 | 178.4 (2) | C52—N7—C50—C51 | −0.1 (3) |
C25—C24—C26—C31 | −3.6 (4) | C46—N7—C50—C51 | 172.4 (2) |
C23—C24—C26—C27 | −0.1 (3) | N7—C50—C51—N8 | −0.8 (3) |
C25—C24—C26—C27 | 177.9 (2) | C52—N8—C51—C50 | 1.3 (3) |
C31—C26—C27—C28 | −0.6 (4) | Zn2—N8—C51—C50 | −167.6 (2) |
C24—C26—C27—C28 | 178.1 (2) | C51—N8—C52—N7 | −1.3 (3) |
C31—C26—C27—S1 | −179.66 (18) | Zn2—N8—C52—N7 | 168.88 (19) |
C24—C26—C27—S1 | −1.0 (3) | C50—N7—C52—N8 | 0.9 (3) |
C23—S1—C27—C28 | −177.6 (2) | C46—N7—C52—N8 | −171.5 (2) |
Symmetry codes: (i) −x, y+1/2, −z+1/2; (ii) −x, y−1/2, −z+1/2. |
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