Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229619015547/qf3030sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229619015547/qf30301sup2.hkl |
CCDC reference: 1966402
Data collection: APEX3 (Bruker, 2015); cell refinement: SAINT (Bruker, 2015); data reduction: SAINT (Bruker, 2015); program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: SHELXTL (Bruker, 2015) and DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: SHELXTL (Bruker, 2015).
[Zn3(C24H12N3O6)2(C14H14N4)3]·2C3H7NO·3H2O | F(000) = 2045 |
Mr = 1987.95 | Dx = 1.356 Mg m−3 |
Monoclinic, Pc | Mo Kα radiation, λ = 0.71073 Å |
a = 16.9080 (11) Å | Cell parameters from 13927 reflections |
b = 8.4320 (6) Å | θ = 2.4–25.4° |
c = 34.872 (3) Å | µ = 0.81 mm−1 |
β = 102.782 (2)° | T = 293 K |
V = 4848.4 (6) Å3 | Block, colourless |
Z = 2 | 0.30 × 0.22 × 0.15 mm |
Bruker D8 Venture Photon 100 diffractometer | 12577 reflections with I > 2σ(I) |
Radiation source: Incoatec IµS | Rint = 0.051 |
φ and ω scans | θmax = 25.4°, θmin = 2.4° |
Absorption correction: multi-scan (SADABS; Bruker, 2015) | h = −20→19 |
Tmin = 0.807, Tmax = 0.885 | k = −10→10 |
32655 measured reflections | l = −42→42 |
13927 independent reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.058 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.162 | w = 1/[σ2(Fo2) + (0.0856P)2 + 5.4769P] where P = (Fo2 + 2Fc2)/3 |
S = 1.08 | (Δ/σ)max < 0.001 |
13927 reflections | Δρmax = 1.01 e Å−3 |
1257 parameters | Δρmin = −0.70 e Å−3 |
15 restraints | Absolute structure: Refined as an inversion twin. |
Primary atom site location: dual | Absolute structure parameter: 0.481 (17) |
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. |
Refinement. Refined as a 2-component inversion twin. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Zn1 | 0.26501 (5) | 0.44412 (11) | 0.16555 (3) | 0.0298 (2) | |
Zn2 | 0.52968 (5) | −0.44322 (11) | 0.39260 (2) | 0.0290 (2) | |
Zn3 | −0.16808 (6) | 1.24880 (12) | 0.52930 (3) | 0.0351 (2) | |
C1 | −0.1493 (5) | −1.2050 (10) | 0.1084 (2) | 0.0349 (18) | |
C2 | −0.1207 (5) | −1.1251 (10) | 0.1478 (2) | 0.0343 (18) | |
C3 | −0.0429 (5) | −1.0587 (10) | 0.1586 (2) | 0.0363 (19) | |
H62 | −0.007185 | −1.067378 | 0.141936 | 0.044* | |
C4 | −0.0197 (5) | −0.9805 (11) | 0.1940 (3) | 0.040 (2) | |
H63 | 0.032682 | −0.940422 | 0.201404 | 0.048* | |
C5 | −0.0727 (5) | −0.9605 (10) | 0.2186 (2) | 0.0333 (18) | |
C6 | −0.1502 (5) | −1.0266 (11) | 0.2083 (3) | 0.039 (2) | |
H58 | −0.186207 | −1.014301 | 0.224728 | 0.047* | |
C7 | −0.1734 (6) | −1.1114 (11) | 0.1731 (2) | 0.041 (2) | |
H59 | −0.224262 | −1.158769 | 0.166552 | 0.050* | |
C8 | −0.0480 (5) | −0.8713 (10) | 0.2559 (2) | 0.0318 (17) | |
C9 | −0.0769 (5) | −0.7488 (11) | 0.3092 (3) | 0.0350 (18) | |
C10 | −0.1373 (5) | −0.7018 (10) | 0.3314 (2) | 0.0318 (17) | |
C11 | −0.1163 (5) | −0.6067 (11) | 0.3654 (3) | 0.0370 (19) | |
H5' | −0.062673 | −0.575393 | 0.374432 | 0.044* | |
C012 | 0.0881 (10) | −0.374 (2) | 0.4524 (5) | 0.037 (4)* | 0.5 |
H012 | 0.107266 | −0.271134 | 0.450450 | 0.045* | 0.5 |
C12 | −0.1733 (5) | −0.5595 (10) | 0.3855 (2) | 0.0331 (18) | |
H87' | −0.157955 | −0.497226 | 0.407948 | 0.040* | |
C13 | −0.2542 (5) | −0.6044 (10) | 0.3726 (2) | 0.0308 (17) | |
C14 | −0.2752 (5) | −0.6984 (11) | 0.3391 (2) | 0.038 (2) | |
H86' | −0.329068 | −0.727104 | 0.329703 | 0.045* | |
C15 | −0.3185 (5) | −0.5385 (10) | 0.3919 (2) | 0.0298 (18) | |
C16 | −0.2181 (5) | −0.7490 (12) | 0.3199 (3) | 0.043 (2) | |
H55 | −0.233325 | −0.816835 | 0.298521 | 0.051* | |
C17 | 0.0516 (5) | −0.7460 (11) | 0.2994 (2) | 0.0356 (18) | |
C18 | 0.1859 (5) | −0.6912 (11) | 0.2838 (2) | 0.038 (2) | |
H48 | 0.165267 | −0.728649 | 0.258481 | 0.045* | |
C19 | 0.1375 (5) | −0.6912 (12) | 0.3108 (2) | 0.0363 (19) | |
C20 | 0.1695 (5) | −0.6435 (14) | 0.3497 (2) | 0.046 (2) | |
H49 | 0.138000 | −0.646349 | 0.368465 | 0.055* | |
C21 | 0.2495 (5) | −0.5919 (13) | 0.3595 (2) | 0.044 (2) | |
H47 | 0.271727 | −0.559256 | 0.385099 | 0.053* | |
C22 | 0.2963 (5) | −0.5883 (11) | 0.3319 (2) | 0.0339 (18) | |
C23 | 0.3818 (5) | −0.5234 (11) | 0.3433 (3) | 0.0365 (19) | |
C24 | 0.5842 (6) | −0.3906 (12) | 0.4825 (3) | 0.044 (2) | |
H13 | 0.639661 | −0.403583 | 0.484570 | 0.053* | |
C25 | 0.5490 (7) | −0.3471 (13) | 0.5118 (3) | 0.050 (2) | |
H12 | 0.575503 | −0.323916 | 0.537496 | 0.060* | |
C26 | 0.4555 (6) | −0.3848 (11) | 0.4601 (3) | 0.041 (2) | |
H14 | 0.404308 | −0.393680 | 0.443670 | 0.049* | |
C27 | 0.4058 (8) | −0.3010 (14) | 0.5183 (3) | 0.062 (3) | |
H11A | 0.398613 | −0.387256 | 0.535602 | 0.074* | |
H11B | 0.354843 | −0.284631 | 0.499533 | 0.074* | |
C28 | 0.4292 (5) | −0.1496 (11) | 0.5425 (3) | 0.040 (2) | |
C29 | 0.4309 (6) | −0.1509 (12) | 0.5823 (3) | 0.045 (2) | |
H10 | 0.415872 | −0.240588 | 0.594538 | 0.054* | |
C30 | 0.4551 (8) | −0.0169 (15) | 0.6029 (3) | 0.061 (3) | |
H5 | 0.454681 | −0.015284 | 0.629530 | 0.074* | |
C31 | 0.4802 (6) | 0.1163 (13) | 0.5866 (3) | 0.051 (3) | |
H6 | 0.499288 | 0.203550 | 0.602256 | 0.061* | |
C32 | 0.4769 (5) | 0.1199 (11) | 0.5471 (3) | 0.0408 (19) | |
C33 | 0.4511 (6) | −0.0147 (11) | 0.5243 (3) | 0.042 (2) | |
H9 | 0.448559 | −0.014030 | 0.497359 | 0.050* | |
C34 | 0.5050 (7) | 0.2644 (11) | 0.5275 (3) | 0.050 (2) | |
H4A | 0.462325 | 0.295126 | 0.505306 | 0.060* | |
H4B | 0.513219 | 0.351750 | 0.546114 | 0.060* | |
C35 | 0.6556 (6) | 0.2597 (12) | 0.5349 (3) | 0.047 (2) | |
H2 | 0.667954 | 0.290619 | 0.561146 | 0.056* | |
C36 | 0.5867 (6) | 0.1937 (12) | 0.4776 (3) | 0.046 (2) | |
H3 | 0.544517 | 0.170575 | 0.456237 | 0.055* | |
C37 | 0.6669 (6) | 0.1881 (12) | 0.4784 (3) | 0.044 (2) | |
H1 | 0.689313 | 0.158981 | 0.457418 | 0.053* | |
C38 | 0.5768 (6) | −0.0997 (12) | 0.3997 (3) | 0.044 (2) | |
H16 | 0.604556 | −0.112947 | 0.425663 | 0.053* | |
C39 | 0.5091 (5) | −0.1498 (10) | 0.3415 (3) | 0.0378 (19) | |
H18 | 0.480488 | −0.203508 | 0.319455 | 0.045* | |
C40 | 0.5674 (6) | 0.0405 (12) | 0.3793 (3) | 0.043 (2) | |
H17 | 0.585998 | 0.139964 | 0.388787 | 0.052* | |
C41 | 0.4964 (6) | 0.1208 (11) | 0.3093 (3) | 0.042 (2) | |
H19A | 0.440952 | 0.152148 | 0.308716 | 0.050* | |
H19B | 0.530168 | 0.215028 | 0.313389 | 0.050* | |
C42 | 0.5777 (6) | 0.0257 (13) | 0.2610 (3) | 0.051 (2) | |
H21 | 0.624374 | 0.067358 | 0.277119 | 0.061* | |
C43 | 0.4335 (6) | −0.0161 (11) | 0.2468 (3) | 0.0398 (19) | |
H25 | 0.383603 | −0.003841 | 0.253487 | 0.048* | |
C44 | 0.5013 (6) | 0.0431 (10) | 0.2713 (3) | 0.040 (2) | |
C45 | 0.5819 (7) | −0.0539 (13) | 0.2268 (3) | 0.059 (3) | |
H22 | 0.631779 | −0.067616 | 0.220151 | 0.070* | |
C46 | 0.5117 (7) | −0.1136 (13) | 0.2022 (3) | 0.053 (3) | |
H23 | 0.514946 | −0.166701 | 0.179256 | 0.063* | |
C47 | 0.4365 (6) | −0.0938 (11) | 0.2121 (3) | 0.044 (2) | |
C48 | 0.3609 (7) | −0.1569 (11) | 0.1856 (3) | 0.049 (2) | |
H27A | 0.373581 | −0.197349 | 0.161611 | 0.058* | |
H27B | 0.339544 | −0.243689 | 0.198513 | 0.058* | |
C49 | 0.2196 (8) | −0.0354 (13) | 0.1753 (3) | 0.054 (3) | |
H31 | 0.190665 | −0.125136 | 0.179506 | 0.065* | |
C50 | 0.1882 (6) | 0.1080 (14) | 0.1678 (3) | 0.053 (3) | |
H30 | 0.134310 | 0.136541 | 0.165917 | 0.063* | |
C51 | 0.3155 (6) | 0.1175 (10) | 0.1675 (3) | 0.0390 (19) | |
H28 | 0.366046 | 0.153712 | 0.164914 | 0.047* | |
C52 | 0.1918 (5) | 0.6315 (10) | 0.0948 (2) | 0.0348 (18) | |
H33 | 0.142746 | 0.636758 | 0.102634 | 0.042* | |
C53 | 0.3168 (5) | 0.5829 (11) | 0.0937 (3) | 0.038 (2) | |
H87 | 0.369966 | 0.546925 | 0.101204 | 0.046* | |
C54 | 0.2843 (6) | 0.6600 (12) | 0.0595 (3) | 0.042 (2) | |
H32 | 0.310699 | 0.686686 | 0.039671 | 0.051* | |
C55 | 0.1460 (6) | 0.7760 (12) | 0.0297 (3) | 0.044 (2) | |
H34A | 0.094263 | 0.721349 | 0.024638 | 0.052* | |
H34B | 0.165264 | 0.777553 | 0.005493 | 0.052* | |
C56 | 0.1972 (6) | 1.0559 (13) | 0.0455 (3) | 0.054 (3) | |
H36 | 0.245496 | 1.026471 | 0.038807 | 0.064* | |
C57 | 0.1349 (5) | 0.9460 (10) | 0.0428 (2) | 0.0372 (19) | |
C58 | 0.1876 (7) | 1.2094 (14) | 0.0581 (4) | 0.062 (3) | |
H40 | 0.228812 | 1.283365 | 0.059240 | 0.074* | |
C59 | 0.1166 (7) | 1.2523 (13) | 0.0688 (3) | 0.056 (3) | |
H39 | 0.110747 | 1.355146 | 0.077423 | 0.067* | |
C60 | 0.0540 (5) | 1.1441 (10) | 0.0670 (2) | 0.0356 (18) | |
C61 | 0.0640 (5) | 0.9905 (11) | 0.0546 (2) | 0.0350 (18) | |
H35 | 0.023239 | 0.916021 | 0.054195 | 0.042* | |
C62 | −0.0206 (5) | 1.1921 (10) | 0.0803 (2) | 0.0346 (18) | |
H41A | −0.051675 | 1.097661 | 0.082972 | 0.042* | |
H41B | −0.004554 | 1.240521 | 0.106079 | 0.042* | |
C63 | −0.0782 (5) | 1.4595 (10) | 0.0590 (3) | 0.0344 (18) | |
H44 | −0.048384 | 1.514688 | 0.080534 | 0.041* | |
C64 | −0.1616 (6) | 1.4038 (11) | 0.0035 (3) | 0.040 (2) | |
H43 | −0.199808 | 1.414271 | −0.020031 | 0.048* | |
C65 | −0.1260 (5) | 1.2687 (11) | 0.0182 (3) | 0.039 (2) | |
H42 | −0.134932 | 1.168888 | 0.006677 | 0.046* | |
C66 | 0.1153 (5) | 0.5140 (11) | 0.1796 (3) | 0.0336 (19) | |
C67 | 0.0551 (5) | 0.5511 (10) | 0.2039 (2) | 0.0320 (18) | |
C68 | 0.0746 (5) | 0.6445 (12) | 0.2376 (3) | 0.043 (2) | |
H70 | 0.126181 | 0.688411 | 0.245304 | 0.052* | |
C69 | 0.0185 (5) | 0.6717 (12) | 0.2594 (3) | 0.043 (2) | |
H67 | 0.032909 | 0.731754 | 0.282203 | 0.051* | |
C70 | −0.0594 (5) | 0.6125 (11) | 0.2485 (2) | 0.0350 (18) | |
C71 | −0.0797 (6) | 0.5169 (13) | 0.2150 (3) | 0.048 (2) | |
H68 | −0.131006 | 0.471590 | 0.207878 | 0.058* | |
C72 | −0.0231 (5) | 0.4899 (12) | 0.1925 (3) | 0.043 (2) | |
H66 | −0.037398 | 0.430288 | 0.169590 | 0.052* | |
C73 | −0.1219 (5) | 0.6456 (10) | 0.2708 (2) | 0.0329 (18) | |
C74 | −0.2534 (5) | 0.6219 (11) | 0.2754 (2) | 0.0346 (19) | |
C75 | −0.1641 (5) | 0.7578 (10) | 0.3216 (2) | 0.0304 (17) | |
C76 | −0.1464 (5) | 0.8505 (10) | 0.3589 (2) | 0.0335 (18) | |
C77 | −0.0734 (5) | 0.9344 (11) | 0.3707 (3) | 0.0374 (19) | |
H83 | −0.034738 | 0.929404 | 0.355496 | 0.045* | |
C78 | −0.0583 (6) | 1.0239 (11) | 0.4045 (3) | 0.042 (2) | |
H82 | −0.010405 | 1.081785 | 0.411146 | 0.050* | |
C79 | −0.1134 (5) | 1.0297 (10) | 0.4290 (2) | 0.0348 (18) | |
C80 | −0.1849 (5) | 0.9446 (10) | 0.4178 (3) | 0.038 (2) | |
H80 | −0.222126 | 0.945222 | 0.433893 | 0.046* | |
C81 | −0.0967 (6) | 1.1293 (11) | 0.4661 (3) | 0.040 (2) | |
C82 | −0.2021 (5) | 0.8575 (11) | 0.3827 (3) | 0.0378 (19) | |
H79 | −0.251159 | 0.803930 | 0.375359 | 0.045* | |
C83 | −0.3349 (5) | 0.5619 (12) | 0.2577 (3) | 0.039 (2) | |
C84 | −0.4007 (5) | 0.5783 (12) | 0.2757 (2) | 0.037 (2) | |
H74 | −0.392604 | 0.618528 | 0.301077 | 0.045* | |
C85 | −0.4779 (5) | 0.5348 (11) | 0.2557 (3) | 0.039 (2) | |
H75 | −0.521267 | 0.547203 | 0.267880 | 0.047* | |
C86 | −0.3494 (6) | 0.4997 (19) | 0.2196 (4) | 0.076 (4) | |
H76 | −0.306616 | 0.488080 | 0.207056 | 0.092* | |
C87 | −0.4274 (6) | 0.4551 (18) | 0.2002 (4) | 0.078 (5) | |
H1' | −0.435778 | 0.412669 | 0.175022 | 0.093* | |
C88 | −0.4917 (5) | 0.4725 (12) | 0.2175 (3) | 0.038 (2) | |
C89 | −0.5747 (5) | 0.4436 (10) | 0.1934 (3) | 0.0358 (19) | |
C93 | 0.2635 (5) | −0.6373 (12) | 0.2937 (3) | 0.042 (2) | |
H93 | 0.294668 | −0.633125 | 0.274828 | 0.050* | |
C95 | 0.6653 (10) | −0.438 (2) | 0.6128 (4) | 0.083 (5) | |
H95 | 0.695928 | −0.530040 | 0.617131 | 0.100* | |
C96 | 0.6668 (13) | −0.154 (2) | 0.6121 (9) | 0.185 (14) | |
H96A | 0.704519 | −0.067436 | 0.616621 | 0.278* | |
H96B | 0.635420 | −0.149397 | 0.585530 | 0.278* | |
H96C | 0.631224 | −0.146902 | 0.629987 | 0.278* | |
C97 | 0.7953 (10) | −0.291 (2) | 0.6276 (5) | 0.094 (5) | |
H97A | 0.815387 | −0.397791 | 0.630702 | 0.140* | |
H97B | 0.814858 | −0.239912 | 0.606906 | 0.140* | |
H97C | 0.813814 | −0.233848 | 0.651722 | 0.140* | |
C98 | 0.283 (2) | −0.157 (5) | 0.3972 (8) | 0.116 (14) | 0.5 |
H98 | 0.252062 | −0.216392 | 0.411132 | 0.139* | 0.5 |
C99 | 0.305 (2) | −0.027 (3) | 0.3399 (8) | 0.091 (10) | 0.5 |
H99A | 0.280071 | −0.003733 | 0.313006 | 0.137* | 0.5 |
H99B | 0.318699 | 0.070591 | 0.354087 | 0.137* | 0.5 |
H99C | 0.353952 | −0.087004 | 0.340809 | 0.137* | 0.5 |
C100 | 0.1756 (12) | −0.178 (3) | 0.3349 (7) | 0.064 (6) | 0.5 |
H10A | 0.166473 | −0.133664 | 0.308930 | 0.096* | 0.5 |
H10B | 0.178242 | −0.291027 | 0.333477 | 0.096* | 0.5 |
H10C | 0.131877 | −0.147767 | 0.346953 | 0.096* | 0.5 |
C102 | 0.2280 (13) | −0.421 (3) | 0.4532 (7) | 0.056 (5)* | 0.5 |
H10D | 0.261999 | −0.507866 | 0.449395 | 0.085* | 0.5 |
H10E | 0.230434 | −0.339416 | 0.434212 | 0.085* | 0.5 |
H10F | 0.246591 | −0.378598 | 0.479221 | 0.085* | 0.5 |
C103 | 0.1316 (19) | −0.634 (3) | 0.4330 (12) | 0.116 (12)* | 0.5 |
H10G | 0.182578 | −0.683647 | 0.433044 | 0.174* | 0.5 |
H10H | 0.103261 | −0.693633 | 0.449204 | 0.174* | 0.5 |
H10I | 0.099484 | −0.629527 | 0.406638 | 0.174* | 0.5 |
N1 | 0.2577 (4) | 0.5666 (8) | 0.1154 (2) | 0.0331 (15) | |
N2 | 0.2043 (4) | 0.6909 (9) | 0.0600 (2) | 0.0349 (15) | |
N3 | 0.2506 (4) | 0.2081 (8) | 0.1631 (2) | 0.0331 (15) | |
N4 | 0.3003 (5) | −0.0322 (9) | 0.1761 (2) | 0.0443 (18) | |
N5 | 0.5252 (4) | 0.0045 (9) | 0.3423 (2) | 0.0363 (16) | |
N6 | 0.5384 (4) | −0.2169 (8) | 0.37536 (19) | 0.0313 (15) | |
N7 | 0.5252 (4) | −0.4128 (9) | 0.44889 (19) | 0.0346 (16) | |
N8 | 0.4687 (5) | −0.3431 (9) | 0.4974 (2) | 0.0413 (18) | |
N11 | −0.0733 (4) | 1.3039 (8) | 0.0537 (2) | 0.0338 (15) | |
N12 | −0.1318 (4) | 1.5259 (8) | 0.0294 (2) | 0.0377 (16) | |
N13 | 0.0302 (4) | −0.8301 (9) | 0.2662 (2) | 0.0370 (17) | |
N14 | 0.0001 (4) | −0.7019 (9) | 0.3223 (2) | 0.0338 (15) | |
N15 | −0.1042 (4) | −0.8344 (9) | 0.27640 (19) | 0.0342 (16) | |
N16 | −0.1951 (4) | 0.5878 (9) | 0.2561 (2) | 0.0372 (16) | |
N17 | −0.1028 (4) | 0.7326 (9) | 0.30387 (19) | 0.0328 (15) | |
N18 | −0.2409 (4) | 0.7058 (9) | 0.3090 (2) | 0.0336 (15) | |
N19 | 0.5797 (5) | 0.2395 (9) | 0.5138 (2) | 0.0397 (17) | |
N20 | 0.7100 (4) | 0.2313 (9) | 0.5146 (2) | 0.0380 (16) | |
N21 | 0.7079 (9) | −0.2933 (18) | 0.6178 (4) | 0.098 (4) | |
N22 | 0.1456 (16) | −0.475 (4) | 0.4484 (15) | 0.179 (18)* | 0.5 |
N23 | 0.2496 (11) | −0.119 (2) | 0.3578 (5) | 0.049 (4) | 0.5 |
O1 | −0.3914 (3) | −0.5794 (7) | 0.37600 (17) | 0.0327 (13) | |
O2 | −0.3000 (4) | −0.4471 (8) | 0.42057 (19) | 0.0406 (15) | |
O3 | −0.1143 (4) | −1.1620 (7) | 0.08136 (17) | 0.0398 (14) | |
O4 | −0.2033 (4) | −1.3038 (8) | 0.10418 (18) | 0.0507 (17) | |
O5 | 0.4086 (4) | −0.4486 (9) | 0.31775 (18) | 0.0471 (17) | |
O6 | 0.4217 (4) | −0.5483 (8) | 0.37772 (18) | 0.0426 (15) | |
O7 | 0.1903 (4) | 0.5468 (7) | 0.19462 (19) | 0.0404 (15) | |
O8 | 0.0928 (4) | 0.4529 (9) | 0.14648 (19) | 0.0473 (18) | |
O9 | −0.6354 (3) | 0.4747 (8) | 0.20803 (18) | 0.0390 (14) | |
O10 | −0.5816 (4) | 0.3934 (9) | 0.15923 (19) | 0.0482 (16) | |
O11 | −0.1485 (4) | 1.1106 (8) | 0.48773 (19) | 0.0447 (15) | |
O12 | −0.0370 (4) | 1.2177 (9) | 0.4732 (2) | 0.0558 (18) | |
O20 | 0.5884 (8) | −0.4536 (14) | 0.6029 (3) | 0.101 (4) | |
O21 | 0.3498 (17) | −0.114 (3) | 0.4133 (8) | 0.115 (8)* | 0.5 |
O22 | 0.0076 (10) | −0.363 (2) | 0.4585 (5) | 0.077 (5) | 0.5 |
O1W | 0.4026 (5) | 0.1934 (11) | 0.4276 (2) | 0.065 (2) | |
O2W | 0.2868 (5) | −0.2739 (10) | 0.2617 (3) | 0.064 (2) | |
O3W | 0.2940 (9) | 0.7218 (17) | −0.0291 (4) | 0.078 (3)* | 0.7 |
O3W' | 0.3058 (16) | 0.616 (3) | −0.0304 (8) | 0.057 (6)* | 0.3 |
H1WA | 0.408 (7) | 0.260 (12) | 0.409 (3) | 0.086* | |
H1WB | 0.356 (4) | 0.219 (14) | 0.432 (4) | 0.086* | |
H2WA | 0.332 (4) | −0.322 (13) | 0.265 (4) | 0.086* | |
H2WB | 0.255 (5) | −0.322 (14) | 0.243 (3) | 0.086* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0206 (4) | 0.0438 (5) | 0.0255 (5) | −0.0005 (4) | 0.0060 (4) | −0.0020 (4) |
Zn2 | 0.0202 (4) | 0.0449 (5) | 0.0219 (4) | −0.0012 (4) | 0.0044 (3) | −0.0034 (4) |
Zn3 | 0.0330 (5) | 0.0378 (5) | 0.0290 (5) | −0.0014 (4) | −0.0051 (4) | −0.0020 (4) |
C1 | 0.032 (4) | 0.038 (4) | 0.030 (4) | 0.001 (4) | −0.002 (3) | 0.003 (3) |
C2 | 0.039 (5) | 0.039 (4) | 0.021 (4) | 0.001 (4) | −0.001 (3) | 0.002 (3) |
C3 | 0.031 (4) | 0.049 (5) | 0.028 (4) | 0.000 (4) | 0.004 (4) | −0.004 (4) |
C4 | 0.027 (4) | 0.053 (5) | 0.034 (5) | −0.004 (4) | −0.005 (4) | 0.000 (4) |
C5 | 0.028 (4) | 0.044 (5) | 0.025 (4) | −0.004 (4) | −0.001 (3) | −0.003 (3) |
C6 | 0.022 (4) | 0.061 (6) | 0.032 (5) | −0.004 (4) | 0.002 (3) | −0.002 (4) |
C7 | 0.037 (5) | 0.056 (5) | 0.026 (4) | −0.009 (4) | −0.003 (4) | 0.000 (4) |
C8 | 0.025 (4) | 0.050 (5) | 0.019 (4) | −0.003 (4) | 0.001 (3) | 0.000 (3) |
C9 | 0.022 (4) | 0.048 (5) | 0.034 (4) | 0.002 (4) | 0.002 (3) | 0.000 (4) |
C10 | 0.023 (4) | 0.050 (5) | 0.023 (4) | 0.003 (4) | 0.006 (3) | −0.002 (3) |
C11 | 0.016 (4) | 0.056 (5) | 0.037 (5) | −0.001 (4) | 0.004 (3) | −0.006 (4) |
C12 | 0.022 (4) | 0.053 (5) | 0.024 (4) | 0.003 (4) | 0.003 (3) | −0.006 (4) |
C13 | 0.026 (4) | 0.041 (4) | 0.026 (4) | 0.001 (3) | 0.007 (3) | 0.003 (3) |
C14 | 0.021 (4) | 0.061 (5) | 0.032 (4) | −0.010 (4) | 0.008 (3) | −0.015 (4) |
C15 | 0.030 (4) | 0.040 (4) | 0.021 (4) | 0.004 (4) | 0.007 (3) | 0.001 (3) |
C16 | 0.033 (5) | 0.065 (6) | 0.032 (5) | −0.012 (4) | 0.010 (4) | −0.015 (4) |
C17 | 0.024 (4) | 0.060 (5) | 0.021 (4) | −0.002 (4) | 0.000 (3) | −0.001 (4) |
C18 | 0.023 (4) | 0.062 (6) | 0.027 (4) | −0.011 (4) | 0.006 (3) | −0.010 (4) |
C19 | 0.023 (4) | 0.064 (6) | 0.022 (4) | −0.002 (4) | 0.004 (3) | −0.005 (4) |
C20 | 0.022 (4) | 0.095 (8) | 0.025 (4) | −0.009 (5) | 0.011 (3) | −0.021 (5) |
C21 | 0.030 (5) | 0.087 (7) | 0.016 (4) | −0.011 (5) | 0.005 (3) | −0.014 (4) |
C22 | 0.019 (4) | 0.053 (5) | 0.028 (4) | −0.007 (4) | 0.002 (3) | −0.006 (4) |
C23 | 0.021 (4) | 0.057 (5) | 0.030 (5) | −0.007 (4) | 0.005 (3) | −0.011 (4) |
C24 | 0.033 (5) | 0.065 (6) | 0.032 (5) | −0.001 (4) | 0.002 (4) | −0.002 (4) |
C25 | 0.061 (7) | 0.065 (6) | 0.023 (4) | 0.004 (5) | 0.007 (4) | −0.009 (4) |
C26 | 0.041 (5) | 0.057 (5) | 0.026 (4) | −0.007 (4) | 0.012 (4) | −0.002 (4) |
C27 | 0.083 (8) | 0.068 (6) | 0.053 (6) | −0.033 (6) | 0.053 (6) | −0.019 (5) |
C28 | 0.039 (5) | 0.056 (5) | 0.031 (4) | −0.011 (4) | 0.022 (4) | −0.005 (4) |
C29 | 0.047 (5) | 0.064 (6) | 0.028 (5) | −0.006 (5) | 0.016 (4) | 0.005 (4) |
C30 | 0.078 (8) | 0.078 (7) | 0.031 (5) | −0.021 (6) | 0.019 (5) | −0.016 (5) |
C31 | 0.052 (6) | 0.068 (6) | 0.042 (5) | −0.012 (5) | 0.027 (5) | −0.022 (5) |
C32 | 0.032 (4) | 0.048 (5) | 0.039 (5) | 0.002 (4) | 0.000 (4) | −0.003 (4) |
C33 | 0.049 (5) | 0.054 (5) | 0.022 (4) | −0.006 (5) | 0.008 (4) | −0.001 (4) |
C34 | 0.052 (6) | 0.045 (5) | 0.048 (6) | 0.004 (5) | 0.002 (5) | −0.002 (4) |
C35 | 0.048 (6) | 0.046 (5) | 0.038 (5) | 0.001 (5) | −0.006 (4) | 0.003 (4) |
C36 | 0.038 (5) | 0.053 (5) | 0.042 (5) | −0.006 (4) | −0.004 (4) | −0.008 (4) |
C37 | 0.034 (5) | 0.060 (6) | 0.034 (5) | −0.006 (4) | 0.002 (4) | −0.008 (4) |
C38 | 0.035 (5) | 0.050 (5) | 0.041 (5) | −0.006 (4) | −0.003 (4) | −0.006 (4) |
C39 | 0.032 (4) | 0.045 (5) | 0.034 (5) | 0.000 (4) | 0.001 (4) | −0.009 (4) |
C40 | 0.049 (6) | 0.053 (6) | 0.027 (5) | −0.011 (5) | 0.005 (4) | −0.007 (4) |
C41 | 0.042 (5) | 0.043 (5) | 0.037 (5) | −0.003 (4) | 0.002 (4) | 0.000 (4) |
C42 | 0.040 (5) | 0.064 (6) | 0.044 (6) | −0.003 (5) | 0.002 (4) | 0.008 (5) |
C43 | 0.040 (5) | 0.045 (5) | 0.030 (5) | 0.004 (4) | −0.003 (4) | 0.003 (4) |
C44 | 0.044 (5) | 0.039 (5) | 0.034 (5) | −0.006 (4) | 0.001 (4) | −0.001 (4) |
C45 | 0.052 (6) | 0.074 (7) | 0.051 (7) | −0.002 (6) | 0.014 (5) | 0.008 (5) |
C46 | 0.067 (7) | 0.063 (6) | 0.027 (5) | 0.015 (6) | 0.009 (5) | 0.006 (4) |
C47 | 0.052 (6) | 0.043 (5) | 0.031 (5) | 0.005 (4) | −0.003 (4) | 0.004 (4) |
C48 | 0.062 (6) | 0.038 (5) | 0.039 (5) | 0.001 (5) | −0.002 (5) | −0.007 (4) |
C49 | 0.061 (7) | 0.049 (6) | 0.045 (6) | −0.014 (5) | −0.003 (5) | 0.004 (5) |
C50 | 0.026 (5) | 0.067 (7) | 0.061 (7) | −0.014 (5) | 0.001 (4) | 0.012 (5) |
C51 | 0.042 (5) | 0.042 (5) | 0.034 (5) | 0.000 (4) | 0.010 (4) | −0.002 (4) |
C52 | 0.026 (4) | 0.044 (5) | 0.033 (4) | −0.001 (4) | 0.005 (3) | 0.001 (4) |
C53 | 0.027 (4) | 0.052 (5) | 0.038 (5) | 0.005 (4) | 0.014 (4) | 0.000 (4) |
C54 | 0.039 (5) | 0.064 (6) | 0.028 (4) | 0.001 (4) | 0.016 (4) | 0.005 (4) |
C55 | 0.040 (5) | 0.062 (6) | 0.026 (4) | 0.005 (5) | 0.001 (4) | 0.000 (4) |
C56 | 0.035 (5) | 0.068 (7) | 0.061 (7) | −0.002 (5) | 0.017 (5) | −0.010 (5) |
C57 | 0.035 (5) | 0.044 (5) | 0.029 (4) | 0.007 (4) | 0.000 (4) | 0.001 (4) |
C58 | 0.046 (6) | 0.060 (7) | 0.081 (8) | −0.017 (5) | 0.016 (6) | −0.019 (6) |
C59 | 0.049 (6) | 0.057 (6) | 0.059 (7) | −0.007 (5) | 0.006 (5) | −0.022 (5) |
C60 | 0.034 (4) | 0.038 (4) | 0.033 (5) | 0.000 (4) | 0.006 (4) | 0.007 (4) |
C61 | 0.027 (4) | 0.046 (5) | 0.029 (4) | 0.002 (4) | −0.001 (3) | 0.001 (4) |
C62 | 0.038 (5) | 0.037 (4) | 0.026 (4) | 0.007 (4) | 0.002 (4) | 0.004 (3) |
C63 | 0.029 (4) | 0.038 (4) | 0.031 (4) | −0.004 (3) | −0.004 (3) | 0.001 (3) |
C64 | 0.039 (5) | 0.048 (5) | 0.028 (4) | −0.002 (4) | −0.003 (4) | −0.003 (4) |
C65 | 0.035 (5) | 0.041 (5) | 0.035 (5) | −0.005 (4) | −0.002 (4) | −0.009 (4) |
C66 | 0.031 (4) | 0.043 (5) | 0.031 (5) | 0.000 (4) | 0.014 (4) | 0.001 (4) |
C67 | 0.026 (4) | 0.041 (4) | 0.031 (4) | 0.002 (3) | 0.010 (3) | 0.003 (3) |
C68 | 0.023 (4) | 0.066 (6) | 0.040 (5) | −0.008 (4) | 0.008 (4) | −0.005 (4) |
C69 | 0.028 (4) | 0.067 (6) | 0.035 (5) | −0.003 (4) | 0.013 (4) | −0.013 (4) |
C70 | 0.024 (4) | 0.055 (5) | 0.024 (4) | 0.000 (4) | 0.002 (3) | −0.001 (4) |
C71 | 0.027 (5) | 0.071 (6) | 0.049 (6) | −0.007 (5) | 0.014 (4) | −0.020 (5) |
C72 | 0.030 (5) | 0.064 (6) | 0.037 (5) | −0.004 (4) | 0.010 (4) | −0.015 (4) |
C73 | 0.027 (4) | 0.043 (5) | 0.028 (4) | 0.003 (4) | 0.006 (3) | 0.000 (4) |
C74 | 0.022 (4) | 0.055 (5) | 0.026 (4) | 0.007 (4) | 0.004 (3) | 0.003 (4) |
C75 | 0.022 (4) | 0.048 (5) | 0.020 (4) | 0.002 (3) | 0.003 (3) | −0.007 (3) |
C76 | 0.031 (4) | 0.043 (5) | 0.024 (4) | 0.000 (4) | 0.000 (3) | −0.001 (3) |
C77 | 0.032 (4) | 0.052 (5) | 0.029 (4) | 0.001 (4) | 0.008 (4) | −0.006 (4) |
C78 | 0.030 (4) | 0.045 (5) | 0.048 (6) | −0.007 (4) | 0.004 (4) | 0.001 (4) |
C79 | 0.036 (5) | 0.039 (4) | 0.026 (4) | −0.001 (4) | 0.000 (3) | −0.001 (3) |
C80 | 0.029 (4) | 0.051 (5) | 0.036 (5) | −0.001 (4) | 0.011 (4) | −0.008 (4) |
C81 | 0.041 (5) | 0.037 (4) | 0.035 (5) | 0.004 (4) | −0.008 (4) | 0.006 (4) |
C82 | 0.031 (4) | 0.048 (5) | 0.033 (4) | −0.001 (4) | 0.004 (4) | −0.007 (4) |
C83 | 0.025 (4) | 0.065 (6) | 0.029 (4) | −0.003 (4) | 0.007 (4) | −0.011 (4) |
C84 | 0.023 (4) | 0.068 (6) | 0.021 (4) | −0.002 (4) | 0.006 (3) | −0.005 (4) |
C85 | 0.028 (4) | 0.061 (6) | 0.028 (4) | 0.005 (4) | 0.005 (4) | −0.004 (4) |
C86 | 0.023 (5) | 0.142 (12) | 0.067 (8) | −0.018 (6) | 0.018 (5) | −0.061 (8) |
C87 | 0.025 (5) | 0.151 (13) | 0.058 (7) | −0.013 (6) | 0.011 (5) | −0.058 (8) |
C88 | 0.026 (4) | 0.059 (6) | 0.028 (4) | −0.007 (4) | 0.005 (3) | −0.009 (4) |
C89 | 0.032 (5) | 0.038 (4) | 0.037 (5) | −0.004 (4) | 0.007 (4) | 0.004 (4) |
C93 | 0.030 (4) | 0.069 (6) | 0.029 (4) | −0.004 (4) | 0.011 (4) | −0.006 (4) |
C95 | 0.077 (10) | 0.138 (14) | 0.037 (6) | 0.043 (10) | 0.020 (7) | 0.009 (7) |
C96 | 0.122 (17) | 0.079 (12) | 0.29 (3) | 0.002 (12) | −0.10 (2) | −0.040 (17) |
C97 | 0.080 (10) | 0.105 (11) | 0.086 (11) | 0.001 (9) | −0.003 (8) | −0.012 (9) |
C98 | 0.11 (2) | 0.15 (3) | 0.070 (19) | −0.10 (2) | −0.016 (17) | 0.028 (19) |
C99 | 0.14 (3) | 0.065 (15) | 0.09 (2) | 0.041 (17) | 0.06 (2) | −0.003 (14) |
C100 | 0.034 (10) | 0.100 (18) | 0.053 (13) | −0.014 (11) | 0.001 (9) | −0.031 (12) |
N1 | 0.027 (3) | 0.041 (4) | 0.032 (4) | 0.000 (3) | 0.007 (3) | −0.006 (3) |
N2 | 0.028 (4) | 0.045 (4) | 0.031 (4) | −0.001 (3) | 0.004 (3) | −0.001 (3) |
N3 | 0.036 (4) | 0.032 (3) | 0.029 (4) | −0.001 (3) | 0.002 (3) | 0.002 (3) |
N4 | 0.045 (5) | 0.041 (4) | 0.037 (4) | −0.004 (4) | −0.014 (3) | 0.004 (3) |
N5 | 0.036 (4) | 0.044 (4) | 0.028 (4) | −0.008 (3) | 0.005 (3) | −0.003 (3) |
N6 | 0.028 (3) | 0.041 (4) | 0.022 (3) | −0.006 (3) | 0.001 (3) | 0.001 (3) |
N7 | 0.032 (4) | 0.050 (4) | 0.022 (3) | −0.002 (3) | 0.007 (3) | 0.000 (3) |
N8 | 0.055 (5) | 0.048 (4) | 0.025 (4) | −0.007 (4) | 0.019 (4) | −0.008 (3) |
N11 | 0.031 (4) | 0.039 (4) | 0.028 (4) | 0.002 (3) | −0.002 (3) | 0.000 (3) |
N12 | 0.039 (4) | 0.035 (4) | 0.034 (4) | 0.003 (3) | −0.002 (3) | 0.002 (3) |
N13 | 0.021 (3) | 0.062 (5) | 0.027 (4) | 0.001 (3) | 0.002 (3) | −0.013 (3) |
N14 | 0.023 (3) | 0.053 (4) | 0.026 (3) | 0.000 (3) | 0.006 (3) | −0.006 (3) |
N15 | 0.025 (3) | 0.054 (4) | 0.022 (3) | 0.000 (3) | 0.002 (3) | −0.006 (3) |
N16 | 0.025 (4) | 0.063 (5) | 0.023 (3) | −0.005 (3) | 0.003 (3) | −0.005 (3) |
N17 | 0.024 (3) | 0.050 (4) | 0.024 (3) | 0.000 (3) | 0.004 (3) | −0.001 (3) |
N18 | 0.021 (3) | 0.052 (4) | 0.027 (3) | 0.003 (3) | 0.004 (3) | −0.006 (3) |
N19 | 0.035 (4) | 0.041 (4) | 0.036 (4) | −0.002 (3) | −0.006 (3) | 0.001 (3) |
N20 | 0.033 (4) | 0.043 (4) | 0.033 (4) | −0.004 (3) | −0.004 (3) | 0.000 (3) |
N21 | 0.086 (9) | 0.102 (10) | 0.089 (9) | 0.015 (8) | −0.017 (7) | −0.038 (8) |
N23 | 0.056 (10) | 0.051 (9) | 0.035 (9) | −0.027 (8) | −0.001 (7) | 0.001 (7) |
O1 | 0.021 (3) | 0.048 (3) | 0.031 (3) | −0.003 (2) | 0.008 (2) | −0.006 (3) |
O2 | 0.031 (3) | 0.058 (4) | 0.031 (3) | −0.001 (3) | 0.004 (3) | −0.007 (3) |
O3 | 0.039 (3) | 0.049 (4) | 0.028 (3) | −0.009 (3) | 0.001 (3) | −0.001 (3) |
O4 | 0.052 (4) | 0.061 (4) | 0.031 (3) | −0.017 (4) | −0.007 (3) | 0.002 (3) |
O5 | 0.033 (3) | 0.080 (5) | 0.029 (3) | −0.025 (3) | 0.008 (3) | −0.008 (3) |
O6 | 0.023 (3) | 0.075 (5) | 0.028 (3) | −0.011 (3) | 0.002 (3) | −0.002 (3) |
O7 | 0.026 (3) | 0.058 (4) | 0.036 (3) | −0.001 (3) | 0.005 (3) | −0.001 (3) |
O8 | 0.034 (3) | 0.083 (5) | 0.029 (3) | −0.006 (3) | 0.016 (3) | −0.010 (3) |
O9 | 0.020 (3) | 0.059 (4) | 0.037 (3) | 0.001 (3) | 0.004 (2) | −0.001 (3) |
O10 | 0.036 (3) | 0.073 (4) | 0.033 (4) | −0.001 (3) | 0.002 (3) | −0.006 (3) |
O11 | 0.050 (4) | 0.046 (3) | 0.037 (3) | −0.001 (3) | 0.006 (3) | −0.006 (3) |
O12 | 0.055 (4) | 0.065 (5) | 0.040 (4) | −0.016 (4) | −0.004 (3) | −0.012 (3) |
O20 | 0.120 (10) | 0.116 (9) | 0.055 (6) | 0.031 (7) | −0.006 (6) | −0.015 (5) |
O22 | 0.067 (11) | 0.104 (14) | 0.060 (11) | 0.027 (10) | 0.012 (9) | 0.007 (10) |
O1W | 0.045 (4) | 0.093 (6) | 0.054 (5) | −0.002 (4) | 0.004 (4) | 0.006 (4) |
O2W | 0.059 (5) | 0.079 (6) | 0.055 (5) | −0.003 (4) | 0.011 (4) | −0.005 (4) |
Zn1—O7 | 1.985 (6) | C49—H31 | 0.9300 |
Zn1—O9i | 1.998 (6) | C50—N3 | 1.389 (11) |
Zn1—N3 | 2.005 (7) | C50—H30 | 0.9300 |
Zn1—N1 | 2.010 (7) | C51—N3 | 1.317 (11) |
Zn2—O1i | 1.943 (6) | C51—N4 | 1.335 (12) |
Zn2—O6 | 1.993 (6) | C51—H28 | 0.9300 |
Zn2—N7 | 1.997 (6) | C52—N1 | 1.306 (11) |
Zn2—N6 | 2.016 (7) | C52—N2 | 1.369 (11) |
Zn3—O11 | 1.945 (6) | C52—H33 | 0.9300 |
Zn3—O3ii | 1.982 (6) | C53—C54 | 1.362 (13) |
Zn3—N12iii | 1.996 (7) | C53—N1 | 1.389 (10) |
Zn3—N20iv | 2.016 (8) | C53—H87 | 0.9300 |
C1—O4 | 1.222 (10) | C54—N2 | 1.382 (11) |
C1—O3 | 1.271 (10) | C54—H32 | 0.9300 |
C1—C2 | 1.511 (12) | C55—N2 | 1.464 (12) |
C2—C7 | 1.388 (12) | C55—C57 | 1.529 (13) |
C2—C3 | 1.402 (12) | C55—H34A | 0.9700 |
C3—C4 | 1.376 (12) | C55—H34B | 0.9700 |
C3—H62 | 0.9300 | C56—C58 | 1.388 (15) |
C4—C5 | 1.382 (12) | C56—C57 | 1.391 (14) |
C4—H63 | 0.9300 | C56—H36 | 0.9300 |
C5—C6 | 1.395 (12) | C57—C61 | 1.402 (12) |
C5—C8 | 1.481 (11) | C58—C59 | 1.382 (15) |
C6—C7 | 1.401 (12) | C58—H40 | 0.9300 |
C6—H58 | 0.9300 | C59—C60 | 1.389 (13) |
C7—H59 | 0.9300 | C59—H39 | 0.9300 |
C8—N13 | 1.337 (10) | C60—C61 | 1.387 (13) |
C8—N15 | 1.345 (10) | C60—C62 | 1.492 (11) |
C9—N14 | 1.340 (10) | C61—H35 | 0.9300 |
C9—N15 | 1.345 (11) | C62—N11 | 1.476 (10) |
C9—C10 | 1.467 (10) | C62—H41A | 0.9700 |
C10—C16 | 1.394 (12) | C62—H41B | 0.9700 |
C10—C11 | 1.410 (12) | C63—N11 | 1.331 (11) |
C11—C12 | 1.369 (11) | C63—N12 | 1.337 (11) |
C11—H5' | 0.9300 | C63—H44 | 0.9300 |
C012—N22 | 1.33 (2) | C64—C65 | 1.337 (13) |
C012—O22 | 1.426 (18) | C64—N12 | 1.389 (12) |
C012—H012 | 0.9300 | C64—H43 | 0.9300 |
C12—C13 | 1.395 (11) | C65—N11 | 1.388 (11) |
C12—H87' | 0.9300 | C65—H42 | 0.9300 |
C13—C14 | 1.390 (12) | C66—O8 | 1.245 (11) |
C13—C15 | 1.506 (11) | C66—O7 | 1.290 (11) |
C14—C16 | 1.359 (11) | C66—C67 | 1.494 (10) |
C14—H86' | 0.9300 | C67—C72 | 1.393 (12) |
C15—O2 | 1.246 (10) | C67—C68 | 1.394 (13) |
C15—O1 | 1.283 (10) | C68—C69 | 1.358 (11) |
C16—H55 | 0.9300 | C68—H70 | 0.9300 |
C17—N13 | 1.338 (11) | C69—C70 | 1.380 (12) |
C17—N14 | 1.359 (10) | C69—H67 | 0.9300 |
C17—C19 | 1.492 (11) | C70—C71 | 1.398 (13) |
C18—C93 | 1.359 (12) | C70—C73 | 1.472 (11) |
C18—C19 | 1.378 (11) | C71—C72 | 1.384 (12) |
C18—H48 | 0.9300 | C71—H68 | 0.9300 |
C19—C20 | 1.404 (12) | C72—H66 | 0.9300 |
C20—C21 | 1.390 (12) | C73—N16 | 1.324 (11) |
C20—H49 | 0.9300 | C73—N17 | 1.344 (11) |
C21—C22 | 1.376 (11) | C74—N16 | 1.341 (10) |
C21—H47 | 0.9300 | C74—N18 | 1.347 (11) |
C22—C93 | 1.387 (12) | C74—C83 | 1.469 (12) |
C22—C23 | 1.514 (11) | C75—N17 | 1.336 (9) |
C23—O5 | 1.254 (11) | C75—N18 | 1.349 (10) |
C23—O6 | 1.258 (11) | C75—C76 | 1.490 (11) |
C24—C25 | 1.344 (12) | C76—C82 | 1.389 (11) |
C24—N7 | 1.373 (12) | C76—C77 | 1.403 (12) |
C24—H13 | 0.9300 | C77—C78 | 1.373 (13) |
C25—N8 | 1.338 (13) | C77—H83 | 0.9300 |
C25—H12 | 0.9300 | C78—C79 | 1.399 (12) |
C26—N8 | 1.316 (11) | C78—H82 | 0.9300 |
C26—N7 | 1.343 (11) | C79—C80 | 1.385 (12) |
C26—H14 | 0.9300 | C79—C81 | 1.515 (12) |
C27—N8 | 1.460 (11) | C80—C82 | 1.401 (12) |
C27—C28 | 1.533 (13) | C80—H80 | 0.9300 |
C27—H11A | 0.9700 | C81—O12 | 1.234 (11) |
C27—H11B | 0.9700 | C81—O11 | 1.286 (11) |
C28—C29 | 1.385 (12) | C82—H79 | 0.9300 |
C28—C33 | 1.392 (13) | C83—C86 | 1.399 (13) |
C29—C30 | 1.352 (15) | C83—C84 | 1.400 (11) |
C29—H10 | 0.9300 | C84—C85 | 1.386 (12) |
C30—C31 | 1.368 (16) | C84—H74 | 0.9300 |
C30—H5 | 0.9300 | C85—C88 | 1.403 (12) |
C31—C32 | 1.367 (13) | C85—H75 | 0.9300 |
C31—H6 | 0.9300 | C86—C87 | 1.394 (14) |
C32—C33 | 1.400 (13) | C86—H76 | 0.9300 |
C32—C34 | 1.523 (13) | C87—C88 | 1.363 (13) |
C33—H9 | 0.9300 | C87—H1' | 0.9300 |
C34—N19 | 1.461 (13) | C88—C89 | 1.487 (12) |
C34—H4A | 0.9700 | C89—O10 | 1.247 (11) |
C34—H4B | 0.9700 | C89—O9 | 1.270 (10) |
C35—N20 | 1.300 (13) | C93—H93 | 0.9300 |
C35—N19 | 1.341 (12) | C95—O20 | 1.276 (19) |
C35—H2 | 0.9300 | C95—N21 | 1.41 (2) |
C36—C37 | 1.351 (13) | C95—H95 | 0.9300 |
C36—N19 | 1.352 (12) | C96—N21 | 1.36 (2) |
C36—H3 | 0.9300 | C96—H96A | 0.9600 |
C37—N20 | 1.360 (11) | C96—H96B | 0.9600 |
C37—H1 | 0.9300 | C96—H96C | 0.9600 |
C38—N6 | 1.369 (11) | C97—N21 | 1.44 (2) |
C38—C40 | 1.370 (14) | C97—H97A | 0.9600 |
C38—H16 | 0.9300 | C97—H97B | 0.9600 |
C39—N6 | 1.305 (11) | C97—H97C | 0.9600 |
C39—N5 | 1.328 (12) | C98—O21 | 1.21 (3) |
C39—H18 | 0.9300 | C98—N23 | 1.40 (3) |
C40—N5 | 1.364 (12) | C98—H98 | 0.9300 |
C40—H17 | 0.9300 | C99—N23 | 1.46 (3) |
C41—C44 | 1.497 (13) | C99—H99A | 0.9600 |
C41—N5 | 1.508 (12) | C99—H99B | 0.9600 |
C41—H19A | 0.9700 | C99—H99C | 0.9600 |
C41—H19B | 0.9700 | C100—N23 | 1.42 (2) |
C42—C45 | 1.385 (15) | C100—H10A | 0.9600 |
C42—C44 | 1.423 (14) | C100—H10B | 0.9600 |
C42—H21 | 0.9300 | C100—H10C | 0.9600 |
C43—C44 | 1.365 (13) | C102—N22 | 1.44 (2) |
C43—C47 | 1.385 (13) | C102—H10D | 0.9600 |
C43—H25 | 0.9300 | C102—H10E | 0.9600 |
C45—C46 | 1.395 (16) | C102—H10F | 0.9600 |
C45—H22 | 0.9300 | C103—N22 | 1.44 (2) |
C46—C47 | 1.399 (14) | C103—H10G | 0.9600 |
C46—H23 | 0.9300 | C103—H10H | 0.9600 |
C47—C48 | 1.500 (14) | C103—H10I | 0.9600 |
C48—N4 | 1.454 (12) | O1W—H1WA | 0.88 (3) |
C48—H27A | 0.9700 | O1W—H1WB | 0.86 (3) |
C48—H27B | 0.9700 | O2W—H2WA | 0.85 (3) |
C49—C50 | 1.324 (16) | O2W—H2WB | 0.85 (3) |
C49—N4 | 1.360 (15) | O3W—O3W' | 0.91 (3) |
O7—Zn1—O9i | 95.3 (2) | C56—C57—C55 | 120.2 (8) |
O7—Zn1—N3 | 111.7 (3) | C61—C57—C55 | 120.5 (8) |
O9i—Zn1—N3 | 103.5 (3) | C59—C58—C56 | 120.0 (10) |
O7—Zn1—N1 | 107.2 (3) | C59—C58—H40 | 120.0 |
O9i—Zn1—N1 | 117.3 (3) | C56—C58—H40 | 120.0 |
N3—Zn1—N1 | 119.3 (3) | C58—C59—C60 | 121.0 (10) |
O1i—Zn2—O6 | 108.0 (3) | C58—C59—H39 | 119.5 |
O1i—Zn2—N7 | 123.1 (3) | C60—C59—H39 | 119.5 |
O6—Zn2—N7 | 94.7 (3) | C61—C60—C59 | 118.9 (8) |
O1i—Zn2—N6 | 111.7 (3) | C61—C60—C62 | 121.3 (8) |
O6—Zn2—N6 | 117.8 (3) | C59—C60—C62 | 119.7 (8) |
N7—Zn2—N6 | 101.1 (3) | C60—C61—C57 | 120.8 (8) |
O11—Zn3—O3ii | 110.0 (3) | C60—C61—H35 | 119.6 |
O11—Zn3—N12iii | 117.9 (3) | C57—C61—H35 | 119.6 |
O3ii—Zn3—N12iii | 105.7 (3) | N11—C62—C60 | 114.3 (7) |
O11—Zn3—N20iv | 95.8 (3) | N11—C62—H41A | 108.7 |
O3ii—Zn3—N20iv | 116.2 (3) | C60—C62—H41A | 108.7 |
N12iii—Zn3—N20iv | 111.5 (3) | N11—C62—H41B | 108.7 |
O4—C1—O3 | 124.3 (8) | C60—C62—H41B | 108.7 |
O4—C1—C2 | 119.6 (8) | H41A—C62—H41B | 107.6 |
O3—C1—C2 | 116.1 (7) | N11—C63—N12 | 110.9 (7) |
C7—C2—C3 | 119.5 (8) | N11—C63—H44 | 124.5 |
C7—C2—C1 | 119.5 (8) | N12—C63—H44 | 124.5 |
C3—C2—C1 | 120.9 (7) | C65—C64—N12 | 108.4 (8) |
C4—C3—C2 | 119.8 (8) | C65—C64—H43 | 125.8 |
C4—C3—H62 | 120.1 | N12—C64—H43 | 125.8 |
C2—C3—H62 | 120.1 | C64—C65—N11 | 107.8 (8) |
C3—C4—C5 | 121.3 (8) | C64—C65—H42 | 126.1 |
C3—C4—H63 | 119.3 | N11—C65—H42 | 126.1 |
C5—C4—H63 | 119.3 | O8—C66—O7 | 122.5 (7) |
C4—C5—C6 | 119.4 (8) | O8—C66—C67 | 120.4 (8) |
C4—C5—C8 | 120.9 (7) | O7—C66—C67 | 117.1 (8) |
C6—C5—C8 | 119.7 (7) | C72—C67—C68 | 118.8 (7) |
C5—C6—C7 | 119.7 (8) | C72—C67—C66 | 118.9 (8) |
C5—C6—H58 | 120.2 | C68—C67—C66 | 122.2 (8) |
C7—C6—H58 | 120.2 | C69—C68—C67 | 120.1 (8) |
C2—C7—C6 | 120.3 (8) | C69—C68—H70 | 119.9 |
C2—C7—H59 | 119.9 | C67—C68—H70 | 119.9 |
C6—C7—H59 | 119.9 | C68—C69—C70 | 121.9 (9) |
N13—C8—N15 | 124.8 (7) | C68—C69—H67 | 119.1 |
N13—C8—C5 | 115.9 (7) | C70—C69—H67 | 119.1 |
N15—C8—C5 | 119.3 (7) | C69—C70—C71 | 118.8 (8) |
N14—C9—N15 | 125.0 (7) | C69—C70—C73 | 122.6 (8) |
N14—C9—C10 | 118.5 (7) | C71—C70—C73 | 118.6 (8) |
N15—C9—C10 | 116.5 (7) | C72—C71—C70 | 119.7 (9) |
C16—C10—C11 | 116.9 (7) | C72—C71—H68 | 120.2 |
C16—C10—C9 | 121.5 (7) | C70—C71—H68 | 120.2 |
C11—C10—C9 | 121.6 (7) | C71—C72—C67 | 120.7 (8) |
C12—C11—C10 | 121.4 (8) | C71—C72—H66 | 119.7 |
C12—C11—H5' | 119.3 | C67—C72—H66 | 119.7 |
C10—C11—H5' | 119.3 | N16—C73—N17 | 124.0 (7) |
N22—C012—O22 | 143 (2) | N16—C73—C70 | 116.4 (7) |
N22—C012—H012 | 108.4 | N17—C73—C70 | 119.6 (7) |
O22—C012—H012 | 108.4 | N16—C74—N18 | 124.0 (8) |
C11—C12—C13 | 120.4 (8) | N16—C74—C83 | 116.2 (7) |
C11—C12—H87' | 119.8 | N18—C74—C83 | 119.8 (7) |
C13—C12—H87' | 119.8 | N17—C75—N18 | 126.0 (7) |
C14—C13—C12 | 118.4 (7) | N17—C75—C76 | 117.4 (7) |
C14—C13—C15 | 120.8 (7) | N18—C75—C76 | 116.6 (6) |
C12—C13—C15 | 120.5 (7) | C82—C76—C77 | 118.1 (8) |
C16—C14—C13 | 121.1 (8) | C82—C76—C75 | 120.8 (7) |
C16—C14—H86' | 119.5 | C77—C76—C75 | 121.0 (7) |
C13—C14—H86' | 119.5 | C78—C77—C76 | 120.9 (8) |
O2—C15—O1 | 124.1 (7) | C78—C77—H83 | 119.5 |
O2—C15—C13 | 120.6 (8) | C76—C77—H83 | 119.5 |
O1—C15—C13 | 115.3 (7) | C77—C78—C79 | 121.4 (8) |
C14—C16—C10 | 121.7 (8) | C77—C78—H82 | 119.3 |
C14—C16—H55 | 119.1 | C79—C78—H82 | 119.3 |
C10—C16—H55 | 119.1 | C80—C79—C78 | 117.9 (8) |
N13—C17—N14 | 124.6 (7) | C80—C79—C81 | 120.9 (8) |
N13—C17—C19 | 117.2 (7) | C78—C79—C81 | 121.1 (8) |
N14—C17—C19 | 118.1 (7) | C79—C80—C82 | 121.0 (8) |
C93—C18—C19 | 120.8 (8) | C79—C80—H80 | 119.5 |
C93—C18—H48 | 119.6 | C82—C80—H80 | 119.5 |
C19—C18—H48 | 119.6 | O12—C81—O11 | 126.0 (9) |
C18—C19—C20 | 120.1 (8) | O12—C81—C79 | 119.8 (9) |
C18—C19—C17 | 120.5 (7) | O11—C81—C79 | 114.2 (8) |
C20—C19—C17 | 119.4 (7) | C76—C82—C80 | 120.6 (8) |
C21—C20—C19 | 118.2 (7) | C76—C82—H79 | 119.7 |
C21—C20—H49 | 120.9 | C80—C82—H79 | 119.7 |
C19—C20—H49 | 120.9 | C86—C83—C84 | 118.2 (8) |
C22—C21—C20 | 121.0 (8) | C86—C83—C74 | 118.6 (7) |
C22—C21—H47 | 119.5 | C84—C83—C74 | 122.9 (7) |
C20—C21—H47 | 119.5 | C85—C84—C83 | 120.2 (8) |
C21—C22—C93 | 119.7 (7) | C85—C84—H74 | 119.9 |
C21—C22—C23 | 119.2 (7) | C83—C84—H74 | 119.9 |
C93—C22—C23 | 121.0 (7) | C84—C85—C88 | 121.1 (8) |
O5—C23—O6 | 124.1 (8) | C84—C85—H75 | 119.5 |
O5—C23—C22 | 118.0 (8) | C88—C85—H75 | 119.5 |
O6—C23—C22 | 118.0 (7) | C87—C86—C83 | 120.7 (9) |
C25—C24—N7 | 109.0 (9) | C87—C86—H76 | 119.7 |
C25—C24—H13 | 125.5 | C83—C86—H76 | 119.7 |
N7—C24—H13 | 125.5 | C88—C87—C86 | 121.2 (10) |
N8—C25—C24 | 107.7 (8) | C88—C87—H1' | 119.4 |
N8—C25—H12 | 126.1 | C86—C87—H1' | 119.4 |
C24—C25—H12 | 126.1 | C87—C88—C85 | 118.6 (9) |
N8—C26—N7 | 111.5 (9) | C87—C88—C89 | 118.5 (8) |
N8—C26—H14 | 124.2 | C85—C88—C89 | 122.4 (8) |
N7—C26—H14 | 124.2 | O10—C89—O9 | 122.7 (8) |
N8—C27—C28 | 110.5 (8) | O10—C89—C88 | 118.3 (8) |
N8—C27—H11A | 109.6 | O9—C89—C88 | 119.0 (8) |
C28—C27—H11A | 109.6 | C18—C93—C22 | 120.1 (7) |
N8—C27—H11B | 109.6 | C18—C93—H93 | 119.9 |
C28—C27—H11B | 109.6 | C22—C93—H93 | 119.9 |
H11A—C27—H11B | 108.1 | O20—C95—N21 | 126.1 (14) |
C29—C28—C33 | 121.1 (9) | O20—C95—H95 | 116.9 |
C29—C28—C27 | 119.4 (8) | N21—C95—H95 | 116.9 |
C33—C28—C27 | 119.5 (7) | N21—C96—H96A | 109.5 |
C30—C29—C28 | 117.6 (9) | N21—C96—H96B | 109.5 |
C30—C29—H10 | 121.2 | H96A—C96—H96B | 109.5 |
C28—C29—H10 | 121.2 | N21—C96—H96C | 109.5 |
C29—C30—C31 | 123.4 (9) | H96A—C96—H96C | 109.5 |
C29—C30—H5 | 118.3 | H96B—C96—H96C | 109.5 |
C31—C30—H5 | 118.3 | N21—C97—H97A | 109.5 |
C32—C31—C30 | 119.3 (10) | N21—C97—H97B | 109.5 |
C32—C31—H6 | 120.3 | H97A—C97—H97B | 109.5 |
C30—C31—H6 | 120.3 | N21—C97—H97C | 109.5 |
C31—C32—C33 | 119.6 (9) | H97A—C97—H97C | 109.5 |
C31—C32—C34 | 121.5 (9) | H97B—C97—H97C | 109.5 |
C33—C32—C34 | 118.9 (8) | O21—C98—N23 | 121 (2) |
C28—C33—C32 | 119.0 (8) | O21—C98—H98 | 119.4 |
C28—C33—H9 | 120.5 | N23—C98—H98 | 119.4 |
C32—C33—H9 | 120.5 | N23—C99—H99A | 109.5 |
N19—C34—C32 | 114.2 (8) | N23—C99—H99B | 109.5 |
N19—C34—H4A | 108.7 | H99A—C99—H99B | 109.5 |
C32—C34—H4A | 108.7 | N23—C99—H99C | 109.5 |
N19—C34—H4B | 108.7 | H99A—C99—H99C | 109.5 |
C32—C34—H4B | 108.7 | H99B—C99—H99C | 109.5 |
H4A—C34—H4B | 107.6 | N23—C100—H10A | 109.5 |
N20—C35—N19 | 112.7 (9) | N23—C100—H10B | 109.5 |
N20—C35—H2 | 123.7 | H10A—C100—H10B | 109.5 |
N19—C35—H2 | 123.7 | N23—C100—H10C | 109.5 |
C37—C36—N19 | 106.5 (9) | H10A—C100—H10C | 109.5 |
C37—C36—H3 | 126.7 | H10B—C100—H10C | 109.5 |
N19—C36—H3 | 126.7 | N22—C102—H10D | 109.5 |
C36—C37—N20 | 109.9 (8) | N22—C102—H10E | 109.5 |
C36—C37—H1 | 125.0 | H10D—C102—H10E | 109.5 |
N20—C37—H1 | 125.0 | N22—C102—H10F | 109.5 |
N6—C38—C40 | 108.5 (8) | H10D—C102—H10F | 109.5 |
N6—C38—H16 | 125.8 | H10E—C102—H10F | 109.5 |
C40—C38—H16 | 125.8 | N22—C103—H10G | 109.5 |
N6—C39—N5 | 111.7 (8) | N22—C103—H10H | 109.5 |
N6—C39—H18 | 124.1 | H10G—C103—H10H | 109.5 |
N5—C39—H18 | 124.1 | N22—C103—H10I | 109.5 |
N5—C40—C38 | 106.0 (8) | H10G—C103—H10I | 109.5 |
N5—C40—H17 | 127.0 | H10H—C103—H10I | 109.5 |
C38—C40—H17 | 127.0 | C52—N1—C53 | 106.6 (7) |
C44—C41—N5 | 108.6 (7) | C52—N1—Zn1 | 125.2 (6) |
C44—C41—H19A | 110.0 | C53—N1—Zn1 | 127.8 (6) |
N5—C41—H19A | 110.0 | C52—N2—C54 | 106.6 (7) |
C44—C41—H19B | 110.0 | C52—N2—C55 | 127.4 (7) |
N5—C41—H19B | 110.0 | C54—N2—C55 | 125.9 (7) |
H19A—C41—H19B | 108.4 | C51—N3—C50 | 105.7 (8) |
C45—C42—C44 | 119.4 (10) | C51—N3—Zn1 | 118.7 (6) |
C45—C42—H21 | 120.3 | C50—N3—Zn1 | 133.3 (7) |
C44—C42—H21 | 120.3 | C51—N4—C49 | 104.8 (8) |
C44—C43—C47 | 122.2 (9) | C51—N4—C48 | 125.1 (8) |
C44—C43—H25 | 118.9 | C49—N4—C48 | 130.0 (9) |
C47—C43—H25 | 118.9 | C39—N5—C40 | 107.5 (8) |
C43—C44—C42 | 119.1 (9) | C39—N5—C41 | 126.2 (7) |
C43—C44—C41 | 120.9 (9) | C40—N5—C41 | 126.1 (8) |
C42—C44—C41 | 120.0 (9) | C39—N6—C38 | 106.3 (7) |
C42—C45—C46 | 120.4 (10) | C39—N6—Zn2 | 129.9 (6) |
C42—C45—H22 | 119.8 | C38—N6—Zn2 | 123.7 (6) |
C46—C45—H22 | 119.8 | C26—N7—C24 | 104.3 (7) |
C45—C46—C47 | 120.1 (9) | C26—N7—Zn2 | 122.4 (6) |
C45—C46—H23 | 119.9 | C24—N7—Zn2 | 132.6 (6) |
C47—C46—H23 | 119.9 | C26—N8—C25 | 107.5 (7) |
C43—C47—C46 | 118.8 (9) | C26—N8—C27 | 125.0 (9) |
C43—C47—C48 | 121.0 (9) | C25—N8—C27 | 127.4 (8) |
C46—C47—C48 | 120.2 (9) | C63—N11—C65 | 106.8 (7) |
N4—C48—C47 | 110.2 (7) | C63—N11—C62 | 126.1 (7) |
N4—C48—H27A | 109.6 | C65—N11—C62 | 127.1 (7) |
C47—C48—H27A | 109.6 | C63—N12—C64 | 106.2 (7) |
N4—C48—H27B | 109.6 | C63—N12—Zn3v | 123.7 (6) |
C47—C48—H27B | 109.6 | C64—N12—Zn3v | 129.6 (6) |
H27A—C48—H27B | 108.1 | C8—N13—C17 | 115.6 (7) |
C50—C49—N4 | 110.0 (9) | C9—N14—C17 | 114.8 (7) |
C50—C49—H31 | 125.0 | C9—N15—C8 | 115.2 (7) |
N4—C49—H31 | 125.0 | C73—N16—C74 | 117.0 (7) |
C49—C50—N3 | 107.2 (9) | C75—N17—C73 | 114.9 (7) |
C49—C50—H30 | 126.4 | C74—N18—C75 | 114.1 (6) |
N3—C50—H30 | 126.4 | C35—N19—C36 | 106.1 (8) |
N3—C51—N4 | 112.2 (8) | C35—N19—C34 | 126.5 (8) |
N3—C51—H28 | 123.9 | C36—N19—C34 | 127.4 (8) |
N4—C51—H28 | 123.9 | C35—N20—C37 | 104.8 (8) |
N1—C52—N2 | 111.2 (7) | C35—N20—Zn3vi | 131.0 (6) |
N1—C52—H33 | 124.4 | C37—N20—Zn3vi | 124.2 (6) |
N2—C52—H33 | 124.4 | C96—N21—C95 | 119.9 (15) |
C54—C53—N1 | 109.0 (7) | C96—N21—C97 | 119.3 (16) |
C54—C53—H87 | 125.5 | C95—N21—C97 | 120.8 (13) |
N1—C53—H87 | 125.5 | C012—N22—C103 | 125 (2) |
C53—C54—N2 | 106.5 (7) | C012—N22—C102 | 120 (2) |
C53—C54—H32 | 126.7 | C103—N22—C102 | 114.4 (19) |
N2—C54—H32 | 126.7 | C98—N23—C100 | 125.5 (18) |
N2—C55—C57 | 110.6 (7) | C98—N23—C99 | 113 (2) |
N2—C55—H34A | 109.5 | C100—N23—C99 | 121 (2) |
C57—C55—H34A | 109.5 | C15—O1—Zn2vii | 111.7 (5) |
N2—C55—H34B | 109.5 | C1—O3—Zn3viii | 112.3 (5) |
C57—C55—H34B | 109.5 | C23—O6—Zn2 | 116.2 (5) |
H34A—C55—H34B | 108.1 | C66—O7—Zn1 | 112.2 (5) |
C58—C56—C57 | 120.1 (9) | C89—O9—Zn1vii | 107.4 (6) |
C58—C56—H36 | 120.0 | C81—O11—Zn3 | 127.9 (6) |
C57—C56—H36 | 120.0 | H1WA—O1W—H1WB | 102 (4) |
C56—C57—C61 | 119.1 (8) | H2WA—O2W—H2WB | 107 (4) |
O4—C1—C2—C7 | −26.3 (12) | C78—C79—C81—O12 | 6.3 (13) |
O3—C1—C2—C7 | 153.3 (8) | C80—C79—C81—O11 | 8.4 (12) |
O4—C1—C2—C3 | 156.4 (9) | C78—C79—C81—O11 | −173.3 (8) |
O3—C1—C2—C3 | −24.0 (12) | C77—C76—C82—C80 | −0.8 (13) |
C7—C2—C3—C4 | −0.1 (13) | C75—C76—C82—C80 | 179.8 (8) |
C1—C2—C3—C4 | 177.2 (8) | C79—C80—C82—C76 | 2.1 (14) |
C2—C3—C4—C5 | −2.5 (14) | N16—C74—C83—C86 | −11.0 (15) |
C3—C4—C5—C6 | 2.8 (14) | N18—C74—C83—C86 | 169.0 (11) |
C3—C4—C5—C8 | −177.8 (8) | N16—C74—C83—C84 | 175.5 (9) |
C4—C5—C6—C7 | −0.3 (14) | N18—C74—C83—C84 | −4.5 (14) |
C8—C5—C6—C7 | −179.8 (8) | C86—C83—C84—C85 | −0.5 (16) |
C3—C2—C7—C6 | 2.5 (14) | C74—C83—C84—C85 | 173.0 (9) |
C1—C2—C7—C6 | −174.8 (8) | C83—C84—C85—C88 | 0.6 (15) |
C5—C6—C7—C2 | −2.3 (14) | C84—C83—C86—C87 | 0 (2) |
C4—C5—C8—N13 | −8.0 (12) | C74—C83—C86—C87 | −174.0 (13) |
C6—C5—C8—N13 | 171.5 (8) | C83—C86—C87—C88 | 1 (2) |
C4—C5—C8—N15 | 170.5 (8) | C86—C87—C88—C85 | −1 (2) |
C6—C5—C8—N15 | −10.1 (13) | C86—C87—C88—C89 | 171.7 (13) |
N14—C9—C10—C16 | −178.8 (9) | C84—C85—C88—C87 | 0.0 (16) |
N15—C9—C10—C16 | 2.5 (13) | C84—C85—C88—C89 | −172.1 (9) |
N14—C9—C10—C11 | 1.3 (13) | C87—C88—C89—O10 | 5.2 (15) |
N15—C9—C10—C11 | −177.5 (8) | C85—C88—C89—O10 | 177.4 (9) |
C16—C10—C11—C12 | −1.7 (14) | C87—C88—C89—O9 | −173.0 (10) |
C9—C10—C11—C12 | 178.2 (8) | C85—C88—C89—O9 | −0.8 (14) |
C10—C11—C12—C13 | −0.3 (14) | C19—C18—C93—C22 | 3.1 (15) |
C11—C12—C13—C14 | 0.4 (13) | C21—C22—C93—C18 | −1.2 (15) |
C11—C12—C13—C15 | −173.4 (8) | C23—C22—C93—C18 | −178.2 (9) |
C12—C13—C14—C16 | 1.6 (14) | N2—C52—N1—C53 | −0.1 (10) |
C15—C13—C14—C16 | 175.4 (9) | N2—C52—N1—Zn1 | −173.1 (5) |
C14—C13—C15—O2 | −175.9 (8) | C54—C53—N1—C52 | 0.2 (10) |
C12—C13—C15—O2 | −2.3 (12) | C54—C53—N1—Zn1 | 173.1 (6) |
C14—C13—C15—O1 | 1.9 (12) | N1—C52—N2—C54 | −0.2 (10) |
C12—C13—C15—O1 | 175.6 (8) | N1—C52—N2—C55 | −178.0 (8) |
C13—C14—C16—C10 | −3.8 (15) | C53—C54—N2—C52 | 0.3 (10) |
C11—C10—C16—C14 | 3.7 (14) | C53—C54—N2—C55 | 178.2 (8) |
C9—C10—C16—C14 | −176.2 (9) | C57—C55—N2—C52 | 75.3 (11) |
C93—C18—C19—C20 | −3.6 (15) | C57—C55—N2—C54 | −102.2 (10) |
C93—C18—C19—C17 | 178.1 (9) | N4—C51—N3—C50 | −2.3 (11) |
N13—C17—C19—C18 | 16.3 (14) | N4—C51—N3—Zn1 | 162.6 (6) |
N14—C17—C19—C18 | −161.1 (9) | C49—C50—N3—C51 | 1.0 (11) |
N13—C17—C19—C20 | −162.0 (9) | C49—C50—N3—Zn1 | −160.7 (8) |
N14—C17—C19—C20 | 20.7 (14) | N3—C51—N4—C49 | 2.6 (11) |
C18—C19—C20—C21 | 2.2 (16) | N3—C51—N4—C48 | −175.0 (8) |
C17—C19—C20—C21 | −179.5 (10) | C50—C49—N4—C51 | −1.8 (12) |
C19—C20—C21—C22 | −0.3 (17) | C50—C49—N4—C48 | 175.5 (10) |
C20—C21—C22—C93 | −0.2 (16) | C47—C48—N4—C51 | 41.5 (13) |
C20—C21—C22—C23 | 176.9 (10) | C47—C48—N4—C49 | −135.4 (11) |
C21—C22—C23—O5 | −145.2 (10) | N6—C39—N5—C40 | −0.4 (10) |
C93—C22—C23—O5 | 31.8 (13) | N6—C39—N5—C41 | −176.0 (7) |
C21—C22—C23—O6 | 35.1 (13) | C38—C40—N5—C39 | 1.4 (10) |
C93—C22—C23—O6 | −147.9 (9) | C38—C40—N5—C41 | 177.0 (8) |
N7—C24—C25—N8 | 0.6 (12) | C44—C41—N5—C39 | −40.1 (11) |
N8—C27—C28—C29 | −125.4 (10) | C44—C41—N5—C40 | 145.1 (9) |
N8—C27—C28—C33 | 52.4 (14) | N5—C39—N6—C38 | −0.7 (10) |
C33—C28—C29—C30 | −0.5 (15) | N5—C39—N6—Zn2 | 177.2 (6) |
C27—C28—C29—C30 | 177.3 (11) | C40—C38—N6—C39 | 1.6 (10) |
C28—C29—C30—C31 | −2.1 (19) | C40—C38—N6—Zn2 | −176.5 (6) |
C29—C30—C31—C32 | 3.8 (19) | N8—C26—N7—C24 | 1.9 (11) |
C30—C31—C32—C33 | −2.6 (16) | N8—C26—N7—Zn2 | −169.5 (6) |
C30—C31—C32—C34 | −179.2 (10) | C25—C24—N7—C26 | −1.5 (11) |
C29—C28—C33—C32 | 1.5 (15) | C25—C24—N7—Zn2 | 168.7 (7) |
C27—C28—C33—C32 | −176.3 (9) | N7—C26—N8—C25 | −1.6 (11) |
C31—C32—C33—C28 | 0.1 (14) | N7—C26—N8—C27 | 178.5 (9) |
C34—C32—C33—C28 | 176.8 (9) | C24—C25—N8—C26 | 0.6 (12) |
C31—C32—C34—N19 | 110.1 (11) | C24—C25—N8—C27 | −179.5 (9) |
C33—C32—C34—N19 | −66.6 (12) | C28—C27—N8—C26 | −133.9 (10) |
N19—C36—C37—N20 | −0.6 (12) | C28—C27—N8—C25 | 46.3 (15) |
N6—C38—C40—N5 | −1.8 (11) | N12—C63—N11—C65 | 0.9 (10) |
C47—C43—C44—C42 | 0.5 (14) | N12—C63—N11—C62 | 180.0 (7) |
C47—C43—C44—C41 | −177.6 (8) | C64—C65—N11—C63 | −0.6 (10) |
C45—C42—C44—C43 | −1.4 (14) | C64—C65—N11—C62 | −179.7 (8) |
C45—C42—C44—C41 | 176.6 (9) | C60—C62—N11—C63 | −101.9 (10) |
N5—C41—C44—C43 | 101.5 (10) | C60—C62—N11—C65 | 77.0 (11) |
N5—C41—C44—C42 | −76.5 (10) | N11—C63—N12—C64 | −0.8 (10) |
C44—C42—C45—C46 | 1.3 (16) | N11—C63—N12—Zn3v | 171.7 (6) |
C42—C45—C46—C47 | −0.2 (16) | C65—C64—N12—C63 | 0.4 (10) |
C44—C43—C47—C46 | 0.7 (14) | C65—C64—N12—Zn3v | −171.6 (6) |
C44—C43—C47—C48 | −179.7 (9) | N15—C8—N13—C17 | 0.0 (13) |
C45—C46—C47—C43 | −0.8 (15) | C5—C8—N13—C17 | 178.3 (8) |
C45—C46—C47—C48 | 179.5 (9) | N14—C17—N13—C8 | −0.1 (13) |
C43—C47—C48—N4 | 53.3 (12) | C19—C17—N13—C8 | −177.2 (8) |
C46—C47—C48—N4 | −127.0 (10) | N15—C9—N14—C17 | 0.7 (13) |
N4—C49—C50—N3 | 0.5 (13) | C10—C9—N14—C17 | −178.0 (8) |
N1—C53—C54—N2 | −0.3 (11) | N13—C17—N14—C9 | −0.2 (13) |
C58—C56—C57—C61 | −2.8 (16) | C19—C17—N14—C9 | 176.9 (8) |
C58—C56—C57—C55 | −178.8 (10) | N14—C9—N15—C8 | −0.8 (13) |
N2—C55—C57—C56 | 70.0 (11) | C10—C9—N15—C8 | 177.9 (8) |
N2—C55—C57—C61 | −106.0 (9) | N13—C8—N15—C9 | 0.4 (13) |
C57—C56—C58—C59 | 1.5 (19) | C5—C8—N15—C9 | −177.9 (8) |
C56—C58—C59—C60 | −0.5 (19) | N17—C73—N16—C74 | 1.3 (13) |
C58—C59—C60—C61 | 0.9 (16) | C70—C73—N16—C74 | −177.6 (8) |
C58—C59—C60—C62 | 177.7 (10) | N18—C74—N16—C73 | −2.3 (13) |
C59—C60—C61—C57 | −2.3 (13) | C83—C74—N16—C73 | 177.7 (8) |
C62—C60—C61—C57 | −179.0 (8) | N18—C75—N17—C73 | −0.7 (13) |
C56—C57—C61—C60 | 3.2 (13) | C76—C75—N17—C73 | 178.7 (7) |
C55—C57—C61—C60 | 179.2 (8) | N16—C73—N17—C75 | 0.1 (13) |
C61—C60—C62—N11 | −111.5 (9) | C70—C73—N17—C75 | 179.0 (8) |
C59—C60—C62—N11 | 71.8 (11) | N16—C74—N18—C75 | 1.7 (13) |
N12—C64—C65—N11 | 0.1 (10) | C83—C74—N18—C75 | −178.2 (8) |
O8—C66—C67—C72 | 12.0 (13) | N17—C75—N18—C74 | −0.2 (13) |
O7—C66—C67—C72 | −167.4 (9) | C76—C75—N18—C74 | −179.6 (8) |
O8—C66—C67—C68 | −168.2 (9) | N20—C35—N19—C36 | 0.5 (11) |
O7—C66—C67—C68 | 12.4 (13) | N20—C35—N19—C34 | −178.8 (8) |
C72—C67—C68—C69 | 1.5 (15) | C37—C36—N19—C35 | 0.1 (11) |
C66—C67—C68—C69 | −178.3 (9) | C37—C36—N19—C34 | 179.4 (9) |
C67—C68—C69—C70 | −1.8 (16) | C32—C34—N19—C35 | −87.5 (12) |
C68—C69—C70—C71 | 2.6 (16) | C32—C34—N19—C36 | 93.3 (12) |
C68—C69—C70—C73 | −177.7 (9) | N19—C35—N20—C37 | −0.8 (11) |
C69—C70—C71—C72 | −3.1 (16) | N19—C35—N20—Zn3vi | 177.5 (6) |
C73—C70—C71—C72 | 177.1 (9) | C36—C37—N20—C35 | 0.9 (11) |
C70—C71—C72—C67 | 3.0 (17) | C36—C37—N20—Zn3vi | −177.6 (7) |
C68—C67—C72—C71 | −2.1 (15) | O20—C95—N21—C96 | 0 (3) |
C66—C67—C72—C71 | 177.7 (9) | O20—C95—N21—C97 | −177.5 (14) |
C69—C70—C73—N16 | 176.9 (9) | O22—C012—N22—C103 | 28 (8) |
C71—C70—C73—N16 | −3.4 (13) | O22—C012—N22—C102 | −163 (3) |
C69—C70—C73—N17 | −2.1 (14) | O21—C98—N23—C100 | 173 (3) |
C71—C70—C73—N17 | 177.6 (9) | O21—C98—N23—C99 | 1 (5) |
N17—C75—C76—C82 | −168.2 (8) | O2—C15—O1—Zn2vii | 14.6 (10) |
N18—C75—C76—C82 | 11.3 (12) | C13—C15—O1—Zn2vii | −163.2 (5) |
N17—C75—C76—C77 | 12.4 (13) | O4—C1—O3—Zn3viii | 8.6 (11) |
N18—C75—C76—C77 | −168.1 (8) | C2—C1—O3—Zn3viii | −171.0 (6) |
C82—C76—C77—C78 | −1.5 (13) | O5—C23—O6—Zn2 | 5.8 (12) |
C75—C76—C77—C78 | 177.9 (8) | C22—C23—O6—Zn2 | −174.5 (6) |
C76—C77—C78—C79 | 2.5 (14) | O8—C66—O7—Zn1 | −13.6 (11) |
C77—C78—C79—C80 | −1.2 (14) | C67—C66—O7—Zn1 | 165.8 (6) |
C77—C78—C79—C81 | −179.6 (8) | O10—C89—O9—Zn1vii | −4.3 (10) |
C78—C79—C80—C82 | −1.0 (14) | C88—C89—O9—Zn1vii | 173.8 (6) |
C81—C79—C80—C82 | 177.3 (8) | O12—C81—O11—Zn3 | 18.0 (13) |
C80—C79—C81—O12 | −172.0 (9) | C79—C81—O11—Zn3 | −162.4 (6) |
Symmetry codes: (i) x+1, y, z; (ii) x, −y, z+1/2; (iii) x, −y+3, z+1/2; (iv) x−1, y+1, z; (v) x, −y+3, z−1/2; (vi) x+1, y−1, z; (vii) x−1, y, z; (viii) x, −y, z−1/2. |