Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229620011262/vp3007sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229620011262/vp3007Hijazi22sup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229620011262/vp3007Hijazi21Lsup3.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2053229620011262/vp3007sup4.pdf |
CCDC references: 2007154; 2007153
For both structures, data collection: APEX (Bruker, 2009); cell refinement: SAINT (Bruker, 2009); data reduction: SAINT (Bruker, 2009). Program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a) for Hijazi22; SHELXT2018 (Sheldrick, 2015a) for Hijazi21L. For both structures, program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015b); molecular graphics: SHELXTL (Bruker, 2009); software used to prepare material for publication: SHELXTL (Bruker, 2009).
[Zn5(C8H15O2)8(OH)2(C10H8N2)2] | F(000) = 1928 |
Mr = 1818.83 | Dx = 1.266 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 14.5681 (6) Å | Cell parameters from 7643 reflections |
b = 19.4770 (8) Å | θ = 2.2–20.1° |
c = 17.8029 (7) Å | µ = 1.30 mm−1 |
β = 109.210 (1)° | T = 293 K |
V = 4770.2 (3) Å3 | Plate, colourless |
Z = 2 | 0.24 × 0.23 × 0.12 mm |
Bruker SMART APEX CCD area detector diffractometer | 7335 independent reflections |
Radiation source: fine-focus sealed tube | 5510 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.043 |
phi and ω scans | θmax = 23.8°, θmin = 1.9° |
Absorption correction: multi-scan (SADABS; Bruker, 2009) | h = −16→16 |
Tmin = 0.746, Tmax = 0.860 | k = −22→22 |
40836 measured reflections | l = −20→20 |
Refinement on F2 | 365 restraints |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.050 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.137 | w = 1/[σ2(Fo2) + (0.075P)2 + 1.3235P] where P = (Fo2 + 2Fc2)/3 |
S = 1.08 | (Δ/σ)max = 0.001 |
7335 reflections | Δρmax = 0.50 e Å−3 |
627 parameters | Δρmin = −0.33 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. |
Refinement. All non-hydrogens were refined anisotropically. Most of the C3 alkyl arms show significant disorder. Where possible this was refined by splitting the corresponding atom site into two positions (A and B), and refining with distance (SADI) and displacement parameters (SIMU/DELU) restraints. Hydrogens were placed geometrically on their carrier atom and refined with a riding model, except that on the bridging hydroxyl O1 that was refined with its thermal parameter 1.5 times that of O1 and a distance restraint. Suitable single crystals (II and III) were used for X-ray data collection on a Burker SMART APEX CCD X-ray diffractometer (graphite–monochromated Mo K? radiation λ = 0.71073 Å) using the SMART software package ?(SMART-NT V5.6)?. Crystals were attached to a glass fibre using epoxy glue and then were mounted on the three-circle goniometer with fixed χ (+54.76°). The diffraction was detected on a phosphor screen (with 6.0 cm distance from the crystal operating at -43 °C). For data collection, a detector array of 512 X 512 pixels (120 µm pixel sizes) was employed. A YLID reference crystal was used for the calibration of detector centroid and crystal-to-detector distance. The intensity data were collected with 2θ of -28° and at 0.3° intervals of ? for 20 sec. The data were reduced and integrated by the SAINT program package ?(SAINT-NT V5.0)?. The structures were solved using SHELXT 2014/5 or SHELXT 2018/2 ?(Sheldrick, 2015b)? and were refined using SHELXL 2018/3 ?(Sheldrick, 2015a)?. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Zn1 | 0.40939 (3) | 0.55597 (2) | 0.31641 (3) | 0.06280 (18) | |
Zn2 | 0.500000 | 0.500000 | 0.500000 | 0.0595 (2) | |
Zn3 | 0.34124 (3) | 0.40735 (2) | 0.37046 (3) | 0.06369 (18) | |
O1 | 0.44997 (17) | 0.47471 (12) | 0.38255 (14) | 0.0506 (6) | |
H1 | 0.503 (2) | 0.468 (2) | 0.372 (3) | 0.076* | |
O2 | 0.4595 (2) | 0.55540 (16) | 0.22798 (19) | 0.0828 (9) | |
O3 | 0.5695 (2) | 0.47680 (18) | 0.2869 (2) | 0.0894 (10) | |
O4 | 0.2681 (2) | 0.55769 (14) | 0.26551 (18) | 0.0706 (8) | |
O5 | 0.2573 (2) | 0.44392 (15) | 0.25773 (18) | 0.0758 (8) | |
O6 | 0.54756 (19) | 0.60809 (12) | 0.48929 (16) | 0.0621 (7) | |
O7 | 0.4481 (2) | 0.64209 (13) | 0.37198 (18) | 0.0801 (9) | |
O8 | 0.36979 (19) | 0.53989 (14) | 0.49599 (17) | 0.0674 (7) | |
O9 | 0.26380 (19) | 0.46238 (14) | 0.42471 (19) | 0.0707 (8) | |
N1 | 0.4026 (3) | 0.32316 (16) | 0.3221 (2) | 0.0673 (9) | |
N2 | 0.2423 (2) | 0.32394 (16) | 0.3611 (2) | 0.0642 (9) | |
C1 | 0.5280 (4) | 0.5145 (3) | 0.2302 (3) | 0.0785 (13) | |
C2 | 0.5620 (5) | 0.5128 (3) | 0.1574 (4) | 0.1110 (19) | |
H2A | 0.517409 | 0.541208 | 0.115794 | 0.133* | 0.835 (9) |
H2B | 0.496788 | 0.524262 | 0.121582 | 0.133* | 0.165 (9) |
C3A | 0.6603 (7) | 0.5411 (5) | 0.1754 (6) | 0.149 (3) | 0.835 (9) |
H3AA | 0.682552 | 0.532548 | 0.130562 | 0.179* | 0.835 (9) |
H3AB | 0.703737 | 0.516976 | 0.220990 | 0.179* | 0.835 (9) |
C4A | 0.6672 (7) | 0.6152 (6) | 0.1925 (7) | 0.164 (3) | 0.835 (9) |
H4AA | 0.657582 | 0.624687 | 0.242934 | 0.197* | 0.835 (9) |
H4AB | 0.619362 | 0.640543 | 0.150804 | 0.197* | 0.835 (9) |
C5A | 0.7744 (8) | 0.6343 (7) | 0.1960 (8) | 0.204 (5) | 0.835 (9) |
H5AA | 0.785416 | 0.682450 | 0.207012 | 0.306* | 0.835 (9) |
H5AB | 0.820290 | 0.608217 | 0.237192 | 0.306* | 0.835 (9) |
H5AC | 0.782355 | 0.623955 | 0.145748 | 0.306* | 0.835 (9) |
C3B | 0.604 (3) | 0.5800 (15) | 0.149 (4) | 0.157 (5) | 0.165 (9) |
H3BA | 0.605885 | 0.605336 | 0.196602 | 0.188* | 0.165 (9) |
H3BB | 0.555593 | 0.602328 | 0.105382 | 0.188* | 0.165 (9) |
C4B | 0.701 (3) | 0.597 (2) | 0.137 (3) | 0.158 (5) | 0.165 (9) |
H4BA | 0.752784 | 0.568343 | 0.171700 | 0.190* | 0.165 (9) |
H4BB | 0.696946 | 0.588207 | 0.082459 | 0.190* | 0.165 (9) |
C5B | 0.721 (4) | 0.672 (2) | 0.158 (4) | 0.181 (8) | 0.165 (9) |
H5BA | 0.780880 | 0.685487 | 0.151342 | 0.271* | 0.165 (9) |
H5BB | 0.668686 | 0.699422 | 0.123472 | 0.271* | 0.165 (9) |
H5BC | 0.724215 | 0.679669 | 0.212219 | 0.271* | 0.165 (9) |
C6 | 0.5574 (9) | 0.4385 (6) | 0.1250 (6) | 0.193 (4) | |
H6A | 0.591809 | 0.438272 | 0.086724 | 0.231* | |
H6B | 0.594116 | 0.409586 | 0.169030 | 0.231* | |
C7 | 0.4708 (10) | 0.4078 (7) | 0.0903 (8) | 0.257 (8) | |
H7A | 0.428708 | 0.437491 | 0.049727 | 0.309* | |
H7B | 0.439503 | 0.398355 | 0.129537 | 0.309* | |
C8 | 0.4908 (11) | 0.3359 (6) | 0.0502 (7) | 0.303 (8) | |
H8A | 0.430066 | 0.312984 | 0.024966 | 0.454* | |
H8B | 0.521546 | 0.345842 | 0.011325 | 0.454* | |
H8C | 0.532298 | 0.306865 | 0.090814 | 0.454* | |
C9 | 0.2251 (3) | 0.5028 (3) | 0.2364 (3) | 0.0697 (12) | |
C10 | 0.1279 (3) | 0.5081 (3) | 0.1693 (3) | 0.0962 (16) | |
H10A | 0.111553 | 0.552176 | 0.188242 | 0.115* | 0.778 (15) |
H10B | 0.137393 | 0.557796 | 0.166952 | 0.115* | 0.222 (15) |
C11A | 0.0509 (6) | 0.4724 (7) | 0.1865 (6) | 0.112 (3) | 0.778 (15) |
H11A | 0.066729 | 0.423829 | 0.190077 | 0.134* | 0.778 (15) |
H11B | −0.007685 | 0.478079 | 0.141030 | 0.134* | 0.778 (15) |
C12A | 0.0258 (6) | 0.4916 (7) | 0.2612 (6) | 0.121 (3) | 0.778 (15) |
H12A | 0.083842 | 0.484779 | 0.306843 | 0.145* | 0.778 (15) |
H12B | 0.011289 | 0.540313 | 0.258275 | 0.145* | 0.778 (15) |
C13A | −0.0524 (8) | 0.4566 (8) | 0.2767 (8) | 0.144 (4) | 0.778 (15) |
H13A | −0.059445 | 0.473934 | 0.325027 | 0.216* | 0.778 (15) |
H13B | −0.111524 | 0.464140 | 0.233418 | 0.216* | 0.778 (15) |
H13C | −0.038609 | 0.408330 | 0.282227 | 0.216* | 0.778 (15) |
C11B | 0.047 (2) | 0.521 (3) | 0.193 (2) | 0.120 (5) | 0.222 (15) |
H11C | −0.009546 | 0.531123 | 0.147518 | 0.144* | 0.222 (15) |
H11D | 0.059435 | 0.559796 | 0.229283 | 0.144* | 0.222 (15) |
C12B | 0.027 (2) | 0.452 (2) | 0.238 (2) | 0.122 (4) | 0.222 (15) |
H12C | 0.043460 | 0.413381 | 0.210671 | 0.146* | 0.222 (15) |
H12D | 0.074768 | 0.452774 | 0.291155 | 0.146* | 0.222 (15) |
C13B | −0.065 (3) | 0.438 (3) | 0.247 (3) | 0.133 (7) | 0.222 (15) |
H13D | −0.061246 | 0.395111 | 0.274577 | 0.200* | 0.222 (15) |
H13E | −0.081899 | 0.473998 | 0.276145 | 0.200* | 0.222 (15) |
H13F | −0.113451 | 0.434298 | 0.195032 | 0.200* | 0.222 (15) |
C14A | 0.138 (3) | 0.537 (2) | 0.0974 (18) | 0.158 (7) | 0.31 (2) |
H14A | 0.141146 | 0.586013 | 0.105467 | 0.189* | 0.31 (2) |
H14B | 0.076852 | 0.527706 | 0.056093 | 0.189* | 0.31 (2) |
C15A | 0.215 (3) | 0.521 (2) | 0.060 (3) | 0.159 (7) | 0.31 (2) |
H15A | 0.276429 | 0.511797 | 0.101296 | 0.191* | 0.31 (2) |
H15B | 0.196785 | 0.480196 | 0.027271 | 0.191* | 0.31 (2) |
C16A | 0.230 (3) | 0.579 (2) | 0.009 (2) | 0.178 (9) | 0.31 (2) |
H16A | 0.279622 | 0.566267 | −0.013587 | 0.267* | 0.31 (2) |
H16B | 0.170523 | 0.587848 | −0.033514 | 0.267* | 0.31 (2) |
H16C | 0.250199 | 0.619462 | 0.040542 | 0.267* | 0.31 (2) |
C14B | 0.1420 (11) | 0.4966 (13) | 0.0937 (7) | 0.153 (6) | 0.69 (2) |
H14C | 0.079607 | 0.500003 | 0.051834 | 0.184* | 0.69 (2) |
H14D | 0.166115 | 0.450326 | 0.092891 | 0.184* | 0.69 (2) |
C15B | 0.2129 (15) | 0.5472 (15) | 0.0758 (7) | 0.162 (7) | 0.69 (2) |
H15C | 0.191347 | 0.593780 | 0.079563 | 0.195* | 0.69 (2) |
H15D | 0.276826 | 0.541681 | 0.115204 | 0.195* | 0.69 (2) |
C16B | 0.2193 (13) | 0.5356 (15) | −0.0056 (8) | 0.187 (7) | 0.69 (2) |
H16D | 0.264014 | 0.567825 | −0.015078 | 0.281* | 0.69 (2) |
H16E | 0.241605 | 0.489678 | −0.009075 | 0.281* | 0.69 (2) |
H16F | 0.156221 | 0.541720 | −0.044676 | 0.281* | 0.69 (2) |
C17 | 0.5081 (3) | 0.6534 (2) | 0.4403 (3) | 0.0641 (10) | |
C18 | 0.5308 (4) | 0.7277 (2) | 0.4625 (3) | 0.1000 (14) | |
H18 | 0.581622 | 0.730855 | 0.514643 | 0.120* | |
C19 | 0.5605 (6) | 0.7655 (3) | 0.4034 (5) | 0.141 (2) | |
H19A | 0.508802 | 0.762787 | 0.352600 | 0.169* | |
H19B | 0.568821 | 0.813503 | 0.418821 | 0.169* | |
C20 | 0.6470 (7) | 0.7415 (4) | 0.3939 (6) | 0.169 (3) | |
H20A | 0.635033 | 0.695454 | 0.372128 | 0.203* | |
H20B | 0.695421 | 0.737782 | 0.446380 | 0.203* | |
C21 | 0.6921 (8) | 0.7836 (5) | 0.3412 (7) | 0.228 (4) | |
H21A | 0.750494 | 0.761578 | 0.339919 | 0.342* | |
H21B | 0.646585 | 0.786509 | 0.288215 | 0.342* | |
H21C | 0.707243 | 0.829026 | 0.362799 | 0.342* | |
C22A | 0.4458 (14) | 0.7742 (9) | 0.4606 (13) | 0.137 (3) | 0.432 (7) |
H22C | 0.424251 | 0.796374 | 0.408945 | 0.165* | 0.432 (7) |
H22D | 0.393174 | 0.744581 | 0.462735 | 0.165* | 0.432 (7) |
C23A | 0.4560 (14) | 0.8252 (7) | 0.5173 (11) | 0.154 (4) | 0.432 (7) |
H23A | 0.478661 | 0.865541 | 0.496615 | 0.184* | 0.432 (7) |
H23B | 0.509484 | 0.810747 | 0.563486 | 0.184* | 0.432 (7) |
C24A | 0.3816 (18) | 0.8492 (11) | 0.5475 (15) | 0.203 (8) | 0.432 (7) |
H24A | 0.407524 | 0.884715 | 0.586089 | 0.304* | 0.432 (7) |
H24B | 0.328147 | 0.867173 | 0.504521 | 0.304* | 0.432 (7) |
H24C | 0.359297 | 0.811796 | 0.572104 | 0.304* | 0.432 (7) |
C22B | 0.4402 (10) | 0.7548 (6) | 0.4883 (9) | 0.129 (3) | 0.568 (7) |
H22A | 0.427071 | 0.720965 | 0.523386 | 0.155* | 0.568 (7) |
H22B | 0.459900 | 0.796780 | 0.518644 | 0.155* | 0.568 (7) |
C23B | 0.3589 (11) | 0.7670 (7) | 0.4303 (10) | 0.161 (4) | 0.568 (7) |
H23C | 0.334067 | 0.723392 | 0.405484 | 0.193* | 0.568 (7) |
H23D | 0.374502 | 0.794495 | 0.390679 | 0.193* | 0.568 (7) |
C24B | 0.2762 (12) | 0.8034 (9) | 0.4508 (12) | 0.210 (7) | 0.568 (7) |
H24D | 0.221315 | 0.809051 | 0.403298 | 0.315* | 0.568 (7) |
H24E | 0.257564 | 0.776146 | 0.488380 | 0.315* | 0.568 (7) |
H24F | 0.298173 | 0.847556 | 0.473511 | 0.315* | 0.568 (7) |
C25 | 0.2886 (3) | 0.5120 (2) | 0.4728 (3) | 0.0671 (11) | |
C26 | 0.2124 (4) | 0.5419 (3) | 0.5050 (4) | 0.1080 (19) | |
H26A | 0.170093 | 0.562480 | 0.455532 | 0.130* | 0.516 (15) |
H26B | 0.252063 | 0.549340 | 0.560712 | 0.130* | 0.484 (15) |
C27 | 0.1427 (4) | 0.4885 (3) | 0.5152 (4) | 0.1043 (19) | |
H27A | 0.092592 | 0.511324 | 0.530818 | 0.125* | |
H27B | 0.111348 | 0.466592 | 0.464263 | 0.125* | |
C28 | 0.1888 (5) | 0.4340 (4) | 0.5756 (4) | 0.124 (2) | |
H28A | 0.219295 | 0.455401 | 0.626975 | 0.148* | |
H28B | 0.239004 | 0.410886 | 0.560425 | 0.148* | |
C29 | 0.1151 (6) | 0.3820 (4) | 0.5823 (5) | 0.169 (3) | |
H29A | 0.146924 | 0.348022 | 0.621211 | 0.253* | |
H29B | 0.065952 | 0.404645 | 0.598163 | 0.253* | |
H29C | 0.085644 | 0.360168 | 0.531669 | 0.253* | |
C30A | 0.2365 (13) | 0.6017 (8) | 0.5474 (16) | 0.146 (4) | 0.516 (15) |
H30A | 0.278504 | 0.627884 | 0.525657 | 0.175* | 0.516 (15) |
H30B | 0.274309 | 0.589975 | 0.601772 | 0.175* | 0.516 (15) |
C30B | 0.1818 (14) | 0.6098 (8) | 0.4828 (16) | 0.146 (4) | 0.484 (15) |
H30C | 0.126914 | 0.608970 | 0.433768 | 0.175* | 0.484 (15) |
H30D | 0.234092 | 0.634794 | 0.472573 | 0.175* | 0.484 (15) |
C31 | 0.1510 (6) | 0.6494 (4) | 0.5497 (6) | 0.175 (3) | |
H31A | 0.128420 | 0.678949 | 0.503322 | 0.210* | 0.516 (15) |
H31B | 0.096812 | 0.623746 | 0.555772 | 0.210* | 0.516 (15) |
H31C | 0.102315 | 0.681946 | 0.519575 | 0.210* | 0.484 (15) |
H31D | 0.115425 | 0.615089 | 0.568436 | 0.210* | 0.484 (15) |
C32 | 0.2036 (9) | 0.6867 (7) | 0.6205 (8) | 0.281 (6) | |
H32A | 0.161424 | 0.719882 | 0.632082 | 0.421* | |
H32B | 0.226703 | 0.655278 | 0.664286 | 0.421* | |
H32C | 0.257899 | 0.709761 | 0.612519 | 0.421* | |
C33 | 0.4841 (4) | 0.3252 (2) | 0.3044 (3) | 0.0904 (15) | |
H33A | 0.523755 | 0.363699 | 0.319026 | 0.108* | |
C34 | 0.5130 (5) | 0.2720 (3) | 0.2647 (4) | 0.1101 (19) | |
H34A | 0.571097 | 0.274614 | 0.253883 | 0.132* | |
C35 | 0.4548 (5) | 0.2167 (3) | 0.2425 (4) | 0.119 (2) | |
H35A | 0.472482 | 0.180500 | 0.216058 | 0.143* | |
C36 | 0.3689 (5) | 0.2140 (3) | 0.2591 (4) | 0.1015 (17) | |
H36A | 0.327356 | 0.176604 | 0.243287 | 0.122* | |
C37 | 0.3458 (3) | 0.2681 (2) | 0.2999 (2) | 0.0676 (11) | |
C38 | 0.2562 (3) | 0.26768 (19) | 0.3232 (2) | 0.0639 (11) | |
C39 | 0.1927 (4) | 0.2138 (2) | 0.3092 (3) | 0.0914 (15) | |
H39A | 0.203698 | 0.175034 | 0.282820 | 0.110* | |
C40 | 0.1141 (4) | 0.2163 (3) | 0.3335 (4) | 0.1052 (18) | |
H40A | 0.070726 | 0.179746 | 0.324138 | 0.126* | |
C41 | 0.0998 (4) | 0.2732 (3) | 0.3717 (3) | 0.0969 (16) | |
H41A | 0.045997 | 0.276541 | 0.388621 | 0.116* | |
C42 | 0.1658 (3) | 0.3260 (2) | 0.3851 (3) | 0.0825 (13) | |
H42A | 0.156193 | 0.364722 | 0.412115 | 0.099* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0650 (3) | 0.0456 (3) | 0.0665 (3) | −0.0007 (2) | 0.0063 (2) | 0.0116 (2) |
Zn2 | 0.0535 (4) | 0.0608 (4) | 0.0560 (4) | 0.0048 (3) | 0.0069 (3) | −0.0008 (3) |
Zn3 | 0.0648 (3) | 0.0376 (3) | 0.0906 (4) | −0.0046 (2) | 0.0281 (3) | −0.0047 (2) |
O1 | 0.0505 (14) | 0.0421 (13) | 0.0543 (14) | 0.0004 (11) | 0.0107 (12) | 0.0068 (11) |
O2 | 0.087 (2) | 0.075 (2) | 0.087 (2) | 0.0150 (18) | 0.0283 (18) | 0.0217 (17) |
O3 | 0.081 (2) | 0.092 (2) | 0.097 (2) | 0.0163 (19) | 0.0314 (19) | 0.022 (2) |
O4 | 0.0618 (18) | 0.0554 (18) | 0.081 (2) | 0.0033 (14) | 0.0044 (15) | 0.0093 (15) |
O5 | 0.0753 (19) | 0.0597 (19) | 0.078 (2) | −0.0012 (15) | 0.0052 (16) | −0.0021 (15) |
O6 | 0.0694 (17) | 0.0398 (14) | 0.0709 (18) | −0.0011 (13) | 0.0148 (14) | 0.0059 (13) |
O7 | 0.099 (2) | 0.0434 (16) | 0.078 (2) | −0.0038 (15) | 0.0029 (18) | 0.0094 (14) |
O8 | 0.0506 (16) | 0.0555 (16) | 0.090 (2) | 0.0022 (13) | 0.0143 (14) | −0.0121 (14) |
O9 | 0.0558 (16) | 0.0570 (17) | 0.097 (2) | −0.0020 (13) | 0.0224 (15) | −0.0165 (16) |
N1 | 0.075 (2) | 0.0446 (19) | 0.084 (2) | 0.0059 (17) | 0.028 (2) | 0.0001 (17) |
N2 | 0.067 (2) | 0.0451 (19) | 0.078 (2) | −0.0064 (16) | 0.0205 (18) | −0.0073 (17) |
C1 | 0.080 (3) | 0.074 (3) | 0.082 (3) | −0.003 (3) | 0.027 (3) | 0.009 (3) |
C2 | 0.122 (5) | 0.113 (5) | 0.109 (4) | 0.021 (4) | 0.053 (4) | 0.025 (4) |
C3A | 0.144 (7) | 0.179 (7) | 0.151 (7) | −0.002 (6) | 0.086 (5) | 0.025 (6) |
C4A | 0.162 (6) | 0.183 (7) | 0.158 (7) | −0.019 (6) | 0.068 (6) | 0.014 (6) |
C5A | 0.167 (8) | 0.222 (10) | 0.216 (10) | −0.037 (7) | 0.055 (8) | 0.062 (8) |
C3B | 0.154 (9) | 0.186 (10) | 0.155 (9) | −0.011 (8) | 0.083 (8) | 0.023 (9) |
C4B | 0.153 (8) | 0.186 (9) | 0.157 (9) | −0.016 (8) | 0.080 (8) | 0.025 (9) |
C5B | 0.173 (15) | 0.185 (11) | 0.185 (15) | −0.023 (11) | 0.060 (14) | 0.033 (13) |
C6 | 0.271 (14) | 0.188 (11) | 0.144 (8) | 0.049 (9) | 0.101 (9) | −0.014 (7) |
C7 | 0.278 (17) | 0.191 (12) | 0.236 (14) | −0.050 (11) | −0.006 (12) | −0.004 (10) |
C8 | 0.53 (2) | 0.167 (10) | 0.201 (11) | −0.025 (13) | 0.107 (13) | −0.065 (9) |
C9 | 0.056 (3) | 0.072 (3) | 0.071 (3) | 0.002 (2) | 0.007 (2) | 0.006 (2) |
C10 | 0.064 (3) | 0.116 (4) | 0.088 (4) | 0.002 (3) | −0.001 (3) | 0.012 (3) |
C11A | 0.068 (4) | 0.140 (8) | 0.108 (5) | −0.013 (5) | 0.002 (3) | −0.022 (5) |
C12A | 0.082 (4) | 0.148 (8) | 0.119 (5) | −0.008 (5) | 0.014 (4) | −0.025 (5) |
C13A | 0.098 (6) | 0.187 (10) | 0.146 (9) | −0.018 (5) | 0.038 (6) | −0.034 (7) |
C11B | 0.077 (7) | 0.147 (10) | 0.116 (8) | −0.012 (8) | 0.007 (7) | −0.024 (8) |
C12B | 0.085 (6) | 0.145 (9) | 0.117 (8) | −0.012 (8) | 0.009 (7) | −0.025 (8) |
C13B | 0.100 (10) | 0.160 (15) | 0.127 (15) | −0.029 (11) | 0.021 (11) | −0.032 (13) |
C14A | 0.110 (7) | 0.26 (2) | 0.081 (7) | −0.015 (11) | −0.001 (6) | −0.006 (10) |
C15A | 0.125 (7) | 0.259 (19) | 0.076 (7) | −0.022 (10) | 0.009 (6) | −0.001 (9) |
C16A | 0.161 (12) | 0.25 (2) | 0.102 (12) | −0.033 (15) | 0.022 (10) | 0.001 (12) |
C14B | 0.098 (5) | 0.259 (19) | 0.078 (5) | −0.018 (8) | −0.005 (4) | −0.013 (8) |
C15B | 0.128 (6) | 0.255 (18) | 0.085 (6) | −0.018 (8) | 0.008 (5) | 0.003 (8) |
C16B | 0.174 (9) | 0.28 (2) | 0.103 (7) | −0.020 (11) | 0.037 (7) | −0.006 (9) |
C17 | 0.068 (3) | 0.045 (2) | 0.076 (3) | −0.003 (2) | 0.019 (2) | 0.003 (2) |
C18 | 0.131 (4) | 0.036 (2) | 0.110 (4) | −0.003 (2) | 0.009 (3) | 0.004 (2) |
C19 | 0.175 (5) | 0.071 (4) | 0.173 (5) | −0.024 (4) | 0.052 (4) | 0.011 (3) |
C20 | 0.196 (7) | 0.105 (5) | 0.221 (7) | −0.006 (5) | 0.089 (5) | 0.024 (5) |
C21 | 0.255 (10) | 0.176 (8) | 0.298 (12) | 0.004 (8) | 0.152 (8) | 0.066 (8) |
C22A | 0.152 (6) | 0.063 (6) | 0.179 (8) | 0.015 (5) | 0.030 (5) | −0.005 (5) |
C23A | 0.189 (8) | 0.083 (7) | 0.184 (9) | 0.032 (6) | 0.053 (7) | −0.009 (6) |
C24A | 0.247 (16) | 0.152 (14) | 0.233 (17) | 0.056 (14) | 0.111 (13) | 0.005 (12) |
C22B | 0.167 (5) | 0.053 (5) | 0.160 (7) | 0.015 (5) | 0.044 (4) | 0.007 (5) |
C23B | 0.150 (6) | 0.104 (7) | 0.213 (9) | 0.024 (6) | 0.037 (5) | −0.010 (7) |
C24B | 0.188 (10) | 0.163 (13) | 0.289 (17) | 0.057 (10) | 0.092 (10) | 0.017 (12) |
C25 | 0.061 (3) | 0.051 (2) | 0.089 (3) | 0.006 (2) | 0.026 (2) | −0.002 (2) |
C26 | 0.090 (4) | 0.084 (3) | 0.163 (5) | −0.010 (3) | 0.060 (4) | −0.045 (3) |
C27 | 0.070 (3) | 0.101 (4) | 0.149 (5) | −0.006 (3) | 0.046 (4) | −0.029 (4) |
C28 | 0.108 (5) | 0.152 (6) | 0.117 (5) | 0.007 (5) | 0.045 (4) | 0.012 (4) |
C29 | 0.161 (7) | 0.180 (8) | 0.189 (8) | −0.008 (6) | 0.090 (6) | 0.027 (7) |
C30A | 0.109 (7) | 0.115 (7) | 0.244 (10) | −0.010 (5) | 0.096 (7) | −0.023 (8) |
C30B | 0.110 (8) | 0.105 (7) | 0.251 (10) | 0.030 (6) | 0.096 (7) | −0.030 (7) |
C31 | 0.154 (5) | 0.143 (5) | 0.251 (7) | 0.018 (4) | 0.099 (5) | −0.055 (5) |
C32 | 0.264 (11) | 0.256 (11) | 0.335 (12) | −0.026 (10) | 0.115 (9) | −0.156 (10) |
C33 | 0.096 (4) | 0.048 (3) | 0.138 (5) | 0.006 (2) | 0.053 (3) | −0.004 (3) |
C34 | 0.116 (5) | 0.074 (4) | 0.166 (6) | 0.016 (3) | 0.080 (4) | 0.002 (4) |
C35 | 0.152 (6) | 0.072 (4) | 0.151 (6) | 0.005 (4) | 0.074 (5) | −0.026 (4) |
C36 | 0.113 (4) | 0.070 (3) | 0.127 (5) | −0.006 (3) | 0.046 (4) | −0.026 (3) |
C37 | 0.087 (3) | 0.042 (2) | 0.067 (3) | 0.003 (2) | 0.015 (2) | −0.004 (2) |
C38 | 0.071 (3) | 0.042 (2) | 0.065 (3) | −0.0030 (19) | 0.005 (2) | −0.0048 (19) |
C39 | 0.095 (4) | 0.064 (3) | 0.107 (4) | −0.021 (3) | 0.023 (3) | −0.031 (3) |
C40 | 0.092 (4) | 0.075 (4) | 0.142 (5) | −0.037 (3) | 0.030 (4) | −0.033 (3) |
C41 | 0.086 (4) | 0.078 (3) | 0.130 (5) | −0.024 (3) | 0.039 (3) | −0.015 (3) |
C42 | 0.082 (3) | 0.057 (3) | 0.109 (4) | −0.014 (2) | 0.032 (3) | −0.013 (3) |
Zn1—O1 | 1.945 (2) | C15A—H15B | 0.9700 |
Zn1—O2 | 1.941 (3) | C16A—H16A | 0.9600 |
Zn1—O4 | 1.958 (3) | C16A—H16B | 0.9600 |
Zn1—O7 | 1.935 (3) | C16A—H16C | 0.9600 |
Zn2—O1 | 2.035 (2) | C14B—C15B | 1.53 (2) |
Zn2—O6 | 2.244 (2) | C14B—H14C | 0.9700 |
Zn2—O8 | 2.029 (3) | C14B—H14D | 0.9700 |
Zn3—N1 | 2.177 (3) | C15B—C16B | 1.500 (19) |
Zn3—N2 | 2.141 (3) | C15B—H15C | 0.9700 |
Zn3—O1 | 2.013 (2) | C15B—H15D | 0.9700 |
Zn3—O5 | 2.101 (3) | C16B—H16D | 0.9600 |
O2—C1 | 1.267 (6) | C16B—H16E | 0.9600 |
O3—C1 | 1.233 (5) | C16B—H16F | 0.9600 |
O4—C9 | 1.261 (5) | C17—C18 | 1.508 (6) |
O5—C9 | 1.250 (5) | C18—C19 | 1.461 (8) |
O6—C17 | 1.241 (5) | C18—C22A | 1.524 (14) |
O7—C17 | 1.263 (5) | C18—C22B | 1.621 (12) |
O8—C25 | 1.242 (5) | C18—H18 | 0.9800 |
O9—C25 | 1.263 (5) | C19—C20 | 1.406 (10) |
Zn2—O8i | 2.029 (3) | C19—H19A | 0.9700 |
Zn2—O1i | 2.035 (2) | C19—H19B | 0.9700 |
Zn2—O6i | 2.244 (2) | C20—C21 | 1.546 (11) |
Zn3—O9 | 2.018 (3) | C20—H20A | 0.9700 |
O1—H1 | 0.858 (19) | C20—H20B | 0.9700 |
N1—C37 | 1.331 (5) | C21—H21A | 0.9600 |
N1—C33 | 1.326 (6) | C21—H21B | 0.9600 |
N2—C42 | 1.319 (5) | C21—H21C | 0.9600 |
N2—C38 | 1.336 (5) | C22A—C23A | 1.390 (19) |
C1—C2 | 1.533 (8) | C22A—H22C | 0.9700 |
C2—C3A | 1.469 (10) | C22A—H22D | 0.9700 |
C2—C3B | 1.47 (2) | C23A—C24A | 1.44 (2) |
C2—C6 | 1.551 (11) | C23A—H23A | 0.9700 |
C2—H2A | 0.9800 | C23A—H23B | 0.9700 |
C2—H2B | 0.9799 | C24A—H24A | 0.9600 |
C3A—C4A | 1.471 (11) | C24A—H24B | 0.9600 |
C3A—H3AA | 0.9700 | C24A—H24C | 0.9600 |
C3A—H3AB | 0.9700 | C22B—C23B | 1.311 (17) |
C4A—C5A | 1.588 (11) | C22B—H22A | 0.9700 |
C4A—H4AA | 0.9700 | C22B—H22B | 0.9700 |
C4A—H4AB | 0.9700 | C23B—C24B | 1.543 (19) |
C5A—H5AA | 0.9600 | C23B—H23C | 0.9700 |
C5A—H5AB | 0.9600 | C23B—H23D | 0.9700 |
C5A—H5AC | 0.9600 | C24B—H24D | 0.9600 |
C3B—C4B | 1.528 (19) | C24B—H24E | 0.9600 |
C3B—H3BA | 0.9700 | C24B—H24F | 0.9600 |
C3B—H3BB | 0.9700 | C25—C26 | 1.522 (7) |
C4B—C5B | 1.525 (19) | C26—C30A | 1.369 (17) |
C4B—H4BA | 0.9700 | C26—C30B | 1.412 (18) |
C4B—H4BB | 0.9700 | C26—C27 | 1.505 (7) |
C5B—H5BA | 0.9600 | C26—H26A | 0.9800 |
C5B—H5BB | 0.9600 | C26—H26B | 0.9804 |
C5B—H5BC | 0.9600 | C27—C28 | 1.502 (8) |
C6—C7 | 1.348 (11) | C27—H27A | 0.9700 |
C6—H6A | 0.9700 | C27—H27B | 0.9700 |
C6—H6B | 0.9700 | C28—C29 | 1.509 (9) |
C7—C8 | 1.640 (16) | C28—H28A | 0.9700 |
C7—H7A | 0.9700 | C28—H28B | 0.9700 |
C7—H7B | 0.9700 | C29—H29A | 0.9600 |
C8—H8A | 0.9600 | C29—H29B | 0.9600 |
C8—H8B | 0.9600 | C29—H29C | 0.9600 |
C8—H8C | 0.9600 | C30A—C31 | 1.566 (16) |
C9—C10 | 1.526 (6) | C30A—H30A | 0.9700 |
C10—C11B | 1.40 (4) | C30A—H30B | 0.9700 |
C10—C14B | 1.443 (12) | C30B—C31 | 1.602 (18) |
C10—C11A | 1.438 (11) | C30B—H30C | 0.9700 |
C10—C14A | 1.448 (17) | C30B—H30D | 0.9700 |
C10—H10A | 0.9799 | C31—C32 | 1.439 (11) |
C10—H10B | 0.9800 | C31—H31A | 0.9700 |
C11A—C12A | 1.536 (18) | C31—H31B | 0.9700 |
C11A—H11A | 0.9700 | C31—H31C | 0.9700 |
C11A—H11B | 0.9700 | C31—H31D | 0.9700 |
C12A—C13A | 1.430 (11) | C32—H32A | 0.9600 |
C12A—H12A | 0.9700 | C32—H32B | 0.9600 |
C12A—H12B | 0.9700 | C32—H32C | 0.9600 |
C13A—H13A | 0.9600 | C33—C34 | 1.394 (7) |
C13A—H13B | 0.9600 | C33—H33A | 0.9300 |
C13A—H13C | 0.9600 | C34—C35 | 1.347 (8) |
C11B—C12B | 1.63 (7) | C34—H34A | 0.9300 |
C11B—H11C | 0.9700 | C35—C36 | 1.378 (8) |
C11B—H11D | 0.9700 | C35—H35A | 0.9300 |
C12B—C13B | 1.43 (2) | C36—C37 | 1.382 (6) |
C12B—H12C | 0.9700 | C36—H36A | 0.9300 |
C12B—H12D | 0.9700 | C37—C38 | 1.494 (6) |
C13B—H13D | 0.9600 | C38—C39 | 1.367 (6) |
C13B—H13E | 0.9600 | C39—C40 | 1.352 (7) |
C13B—H13F | 0.9600 | C39—H39A | 0.9300 |
C14A—C15A | 1.52 (2) | C40—C41 | 1.350 (7) |
C14A—H14A | 0.9700 | C40—H40A | 0.9300 |
C14A—H14B | 0.9700 | C41—C42 | 1.375 (6) |
C15A—C16A | 1.50 (2) | C41—H41A | 0.9300 |
C15A—H15A | 0.9700 | C42—H42A | 0.9300 |
O2—Zn1—O1 | 111.46 (12) | C14A—C15A—H15B | 108.9 |
O1—Zn1—O4 | 110.98 (11) | H15A—C15A—H15B | 107.8 |
O2—Zn1—O4 | 104.10 (14) | C15A—C16A—H16A | 109.5 |
O1—Zn2—O1i | 180.0 | C15A—C16A—H16B | 109.5 |
O1—Zn2—O6 | 98.97 (9) | H16A—C16A—H16B | 109.5 |
O1—Zn2—O6i | 81.03 (9) | C15A—C16A—H16C | 109.5 |
O8—Zn2—O1i | 87.60 (11) | H16A—C16A—H16C | 109.5 |
O8—Zn2—O1 | 92.40 (11) | H16B—C16A—H16C | 109.5 |
O6—Zn2—O6i | 180.00 (14) | C10—C14B—C15B | 114.0 (16) |
O8i—Zn2—O8 | 180.0 | C10—C14B—H14C | 108.8 |
O8—Zn2—O6 | 87.08 (10) | C15B—C14B—H14C | 108.8 |
O8—Zn2—O6i | 92.92 (10) | C10—C14B—H14D | 108.8 |
N2—Zn3—N1 | 75.57 (13) | C15B—C14B—H14D | 108.8 |
O1—Zn3—N1 | 97.02 (12) | H14C—C14B—H14D | 107.7 |
O5—Zn3—N1 | 93.60 (13) | C16B—C15B—C14B | 111 (2) |
O9—Zn3—N1 | 163.10 (13) | C16B—C15B—H15C | 109.4 |
O1—Zn3—N2 | 171.28 (11) | C14B—C15B—H15C | 109.4 |
O5—Zn3—N2 | 91.02 (12) | C16B—C15B—H15D | 109.4 |
O9—Zn3—N2 | 88.43 (12) | C14B—C15B—H15D | 109.4 |
O1—Zn3—O5 | 94.08 (11) | H15C—C15B—H15D | 108.0 |
O9—Zn3—O1 | 98.45 (11) | C15B—C16B—H16D | 109.5 |
O9—Zn3—O5 | 92.07 (12) | C15B—C16B—H16E | 109.5 |
O3—C1—O2 | 124.7 (5) | H16D—C16B—H16E | 109.5 |
O5—C9—O4 | 124.5 (4) | C15B—C16B—H16F | 109.5 |
O6—C17—O7 | 124.5 (4) | H16D—C16B—H16F | 109.5 |
O8—C25—O9 | 126.1 (4) | H16E—C16B—H16F | 109.5 |
O7—Zn1—O2 | 107.20 (14) | O6—C17—C18 | 119.2 (4) |
O7—Zn1—O1 | 114.62 (11) | O7—C17—C18 | 116.3 (4) |
O7—Zn1—O4 | 107.87 (13) | C19—C18—C17 | 112.7 (5) |
O8i—Zn2—O1 | 87.60 (11) | C19—C18—C22A | 96.6 (9) |
O8i—Zn2—O1i | 92.40 (11) | C17—C18—C22A | 117.2 (9) |
O8i—Zn2—O6 | 92.92 (10) | C19—C18—C22B | 120.1 (6) |
O1i—Zn2—O6 | 81.03 (9) | C17—C18—C22B | 104.9 (6) |
O8i—Zn2—O6i | 87.08 (10) | C19—C18—H18 | 109.9 |
O1i—Zn2—O6i | 98.97 (9) | C17—C18—H18 | 109.9 |
Zn1—O1—Zn3 | 113.20 (11) | C22A—C18—H18 | 109.9 |
Zn1—O1—Zn2 | 111.09 (11) | C20—C19—C18 | 114.1 (7) |
Zn3—O1—Zn2 | 105.71 (11) | C20—C19—H19A | 108.7 |
Zn1—O1—H1 | 96 (3) | C18—C19—H19A | 108.7 |
Zn3—O1—H1 | 128 (3) | C20—C19—H19B | 108.7 |
Zn2—O1—H1 | 102 (3) | C18—C19—H19B | 108.7 |
C1—O2—Zn1 | 118.7 (3) | H19A—C19—H19B | 107.6 |
C9—O4—Zn1 | 118.7 (3) | C19—C20—C21 | 118.2 (8) |
C9—O5—Zn3 | 130.1 (3) | C19—C20—H20A | 107.8 |
C17—O6—Zn2 | 130.0 (3) | C21—C20—H20A | 107.8 |
C17—O7—Zn1 | 129.6 (3) | C19—C20—H20B | 107.8 |
C25—O8—Zn2 | 128.4 (3) | C21—C20—H20B | 107.8 |
C25—O9—Zn3 | 130.6 (3) | H20A—C20—H20B | 107.1 |
C37—N1—C33 | 118.1 (4) | C20—C21—H21A | 109.5 |
C37—N1—Zn3 | 115.3 (3) | C20—C21—H21B | 109.5 |
C33—N1—Zn3 | 126.0 (3) | H21A—C21—H21B | 109.5 |
C42—N2—C38 | 118.2 (4) | C20—C21—H21C | 109.5 |
C42—N2—Zn3 | 124.8 (3) | H21A—C21—H21C | 109.5 |
C38—N2—Zn3 | 116.9 (3) | H21B—C21—H21C | 109.5 |
O3—C1—C2 | 118.1 (5) | C23A—C22A—C18 | 121.1 (16) |
O2—C1—C2 | 117.2 (5) | C23A—C22A—H22C | 107.1 |
C3A—C2—C1 | 111.7 (6) | C18—C22A—H22C | 107.1 |
C3B—C2—C1 | 109 (2) | C23A—C22A—H22D | 107.1 |
C3A—C2—C6 | 110.5 (8) | C18—C22A—H22D | 107.1 |
C3B—C2—C6 | 139 (2) | H22C—C22A—H22D | 106.8 |
C1—C2—C6 | 110.4 (6) | C22A—C23A—C24A | 126.2 (19) |
C3A—C2—H2A | 108.0 | C22A—C23A—H23A | 105.8 |
C1—C2—H2A | 108.0 | C24A—C23A—H23A | 105.8 |
C6—C2—H2A | 108.0 | C22A—C23A—H23B | 105.8 |
C3B—C2—H2B | 94.7 | C24A—C23A—H23B | 105.8 |
C1—C2—H2B | 91.8 | H23A—C23A—H23B | 106.2 |
C6—C2—H2B | 93.3 | C23A—C24A—H24A | 109.5 |
C2—C3A—C4A | 114.1 (8) | C23A—C24A—H24B | 109.5 |
C2—C3A—H3AA | 108.7 | H24A—C24A—H24B | 109.5 |
C4A—C3A—H3AA | 108.7 | C23A—C24A—H24C | 109.5 |
C2—C3A—H3AB | 108.7 | H24A—C24A—H24C | 109.5 |
C4A—C3A—H3AB | 108.7 | H24B—C24A—H24C | 109.5 |
H3AA—C3A—H3AB | 107.6 | C23B—C22B—C18 | 116.4 (13) |
C3A—C4A—C5A | 103.7 (9) | C23B—C22B—H22A | 108.2 |
C3A—C4A—H4AA | 111.0 | C18—C22B—H22A | 108.2 |
C5A—C4A—H4AA | 111.0 | C23B—C22B—H22B | 108.2 |
C3A—C4A—H4AB | 111.0 | C18—C22B—H22B | 108.2 |
C5A—C4A—H4AB | 111.0 | H22A—C22B—H22B | 107.3 |
H4AA—C4A—H4AB | 109.0 | C22B—C23B—C24B | 118.0 (15) |
C4A—C5A—H5AA | 109.5 | C22B—C23B—H23C | 107.8 |
C4A—C5A—H5AB | 109.5 | C24B—C23B—H23C | 107.8 |
H5AA—C5A—H5AB | 109.5 | C22B—C23B—H23D | 107.8 |
C4A—C5A—H5AC | 109.5 | C24B—C23B—H23D | 107.8 |
H5AA—C5A—H5AC | 109.5 | H23C—C23B—H23D | 107.1 |
H5AB—C5A—H5AC | 109.5 | C23B—C24B—H24D | 109.5 |
C2—C3B—C4B | 130 (3) | C23B—C24B—H24E | 109.5 |
C2—C3B—H3BA | 104.9 | H24D—C24B—H24E | 109.5 |
C4B—C3B—H3BA | 104.9 | C23B—C24B—H24F | 109.5 |
C2—C3B—H3BB | 104.9 | H24D—C24B—H24F | 109.5 |
C4B—C3B—H3BB | 104.9 | H24E—C24B—H24F | 109.5 |
H3BA—C3B—H3BB | 105.8 | O8—C25—C26 | 116.1 (4) |
C5B—C4B—C3B | 106 (4) | O9—C25—C26 | 117.8 (4) |
C5B—C4B—H4BA | 110.5 | C30A—C26—C27 | 125.5 (8) |
C3B—C4B—H4BA | 110.5 | C30B—C26—C27 | 121.2 (8) |
C5B—C4B—H4BB | 110.5 | C30A—C26—C25 | 116.5 (7) |
C3B—C4B—H4BB | 110.5 | C30B—C26—C25 | 117.1 (8) |
H4BA—C4B—H4BB | 108.7 | C27—C26—C25 | 112.7 (4) |
C4B—C5B—H5BA | 109.5 | C30A—C26—H26A | 96.8 |
C4B—C5B—H5BB | 109.5 | C27—C26—H26A | 98.1 |
H5BA—C5B—H5BB | 109.5 | C25—C26—H26A | 98.0 |
C4B—C5B—H5BC | 109.5 | C30B—C26—H26B | 99.8 |
H5BA—C5B—H5BC | 109.5 | C27—C26—H26B | 100.2 |
H5BB—C5B—H5BC | 109.5 | C25—C26—H26B | 100.3 |
C7—C6—C2 | 120.2 (11) | C28—C27—C26 | 114.4 (5) |
C7—C6—H6A | 107.3 | C28—C27—H27A | 108.7 |
C2—C6—H6A | 107.3 | C26—C27—H27A | 108.7 |
C7—C6—H6B | 107.3 | C28—C27—H27B | 108.7 |
C2—C6—H6B | 107.3 | C26—C27—H27B | 108.7 |
H6A—C6—H6B | 106.9 | H27A—C27—H27B | 107.6 |
C6—C7—C8 | 107.8 (13) | C27—C28—C29 | 111.7 (6) |
C6—C7—H7A | 110.1 | C27—C28—H28A | 109.3 |
C8—C7—H7A | 110.1 | C29—C28—H28A | 109.3 |
C6—C7—H7B | 110.1 | C27—C28—H28B | 109.3 |
C8—C7—H7B | 110.1 | C29—C28—H28B | 109.3 |
H7A—C7—H7B | 108.5 | H28A—C28—H28B | 108.0 |
C7—C8—H8A | 109.5 | C28—C29—H29A | 109.5 |
C7—C8—H8B | 109.5 | C28—C29—H29B | 109.5 |
H8A—C8—H8B | 109.5 | H29A—C29—H29B | 109.5 |
C7—C8—H8C | 109.5 | C28—C29—H29C | 109.5 |
H8A—C8—H8C | 109.5 | H29A—C29—H29C | 109.5 |
H8B—C8—H8C | 109.5 | H29B—C29—H29C | 109.5 |
O5—C9—C10 | 117.4 (4) | C26—C30A—C31 | 117.2 (14) |
O4—C9—C10 | 118.1 (4) | C26—C30A—H30A | 108.0 |
C11B—C10—C14B | 134.7 (16) | C31—C30A—H30A | 108.0 |
C11A—C10—C14A | 133.7 (19) | C26—C30A—H30B | 108.0 |
C11B—C10—C9 | 115.4 (15) | C31—C30A—H30B | 108.0 |
C14B—C10—C9 | 109.8 (8) | H30A—C30A—H30B | 107.2 |
C11A—C10—C9 | 112.9 (5) | C26—C30B—C31 | 112.5 (16) |
C14A—C10—C9 | 112.2 (16) | C26—C30B—H30C | 109.1 |
C11A—C10—H10A | 93.1 | C31—C30B—H30C | 109.1 |
C14A—C10—H10A | 94.4 | C26—C30B—H30D | 109.1 |
C9—C10—H10A | 93.3 | C31—C30B—H30D | 109.1 |
C11B—C10—H10B | 89.0 | H30C—C30B—H30D | 107.8 |
C14B—C10—H10B | 92.8 | C32—C31—C30A | 97.1 (11) |
C9—C10—H10B | 89.6 | C32—C31—C30B | 134.1 (11) |
C10—C11A—C12A | 119.4 (10) | C32—C31—H31A | 112.3 |
C10—C11A—H11A | 107.5 | C30A—C31—H31A | 112.3 |
C12A—C11A—H11A | 107.5 | C32—C31—H31B | 112.3 |
C10—C11A—H11B | 107.5 | C30A—C31—H31B | 112.3 |
C12A—C11A—H11B | 107.5 | H31A—C31—H31B | 109.9 |
H11A—C11A—H11B | 107.0 | C32—C31—H31C | 103.7 |
C13A—C12A—C11A | 118.9 (10) | C30B—C31—H31C | 103.7 |
C13A—C12A—H12A | 107.6 | C32—C31—H31D | 103.7 |
C11A—C12A—H12A | 107.6 | C30B—C31—H31D | 103.7 |
C13A—C12A—H12B | 107.6 | H31C—C31—H31D | 105.3 |
C11A—C12A—H12B | 107.6 | C31—C32—H32A | 109.5 |
H12A—C12A—H12B | 107.0 | C31—C32—H32B | 109.5 |
C12A—C13A—H13A | 109.5 | H32A—C32—H32B | 109.5 |
C12A—C13A—H13B | 109.5 | C31—C32—H32C | 109.5 |
H13A—C13A—H13B | 109.5 | H32A—C32—H32C | 109.5 |
C12A—C13A—H13C | 109.5 | H32B—C32—H32C | 109.5 |
H13A—C13A—H13C | 109.5 | N1—C33—C34 | 122.7 (5) |
H13B—C13A—H13C | 109.5 | N1—C33—H33A | 118.6 |
C10—C11B—C12B | 108 (4) | C34—C33—H33A | 118.6 |
C10—C11B—H11C | 110.2 | C35—C34—C33 | 118.6 (5) |
C12B—C11B—H11C | 110.2 | C35—C34—H34A | 120.7 |
C10—C11B—H11D | 110.2 | C33—C34—H34A | 120.7 |
C12B—C11B—H11D | 110.2 | C34—C35—C36 | 119.7 (5) |
H11C—C11B—H11D | 108.5 | C34—C35—H35A | 120.2 |
C13B—C12B—C11B | 122 (4) | C36—C35—H35A | 120.2 |
C13B—C12B—H12C | 106.7 | C35—C36—C37 | 118.6 (5) |
C11B—C12B—H12C | 106.7 | C35—C36—H36A | 120.7 |
C13B—C12B—H12D | 106.7 | C37—C36—H36A | 120.7 |
C11B—C12B—H12D | 106.7 | N1—C37—C36 | 122.3 (5) |
H12C—C12B—H12D | 106.6 | N1—C37—C38 | 115.9 (4) |
C12B—C13B—H13D | 109.5 | C36—C37—C38 | 121.8 (4) |
C12B—C13B—H13E | 109.5 | N2—C38—C39 | 121.1 (4) |
H13D—C13B—H13E | 109.5 | N2—C38—C37 | 115.2 (4) |
C12B—C13B—H13F | 109.5 | C39—C38—C37 | 123.7 (4) |
H13D—C13B—H13F | 109.5 | C40—C39—C38 | 120.5 (5) |
H13E—C13B—H13F | 109.5 | C40—C39—H39A | 119.8 |
C10—C14A—C15A | 129 (3) | C38—C39—H39A | 119.8 |
C10—C14A—H14A | 105.2 | C41—C40—C39 | 118.6 (5) |
C15A—C14A—H14A | 105.2 | C41—C40—H40A | 120.7 |
C10—C14A—H14B | 105.2 | C39—C40—H40A | 120.7 |
C15A—C14A—H14B | 105.2 | C40—C41—C42 | 119.1 (5) |
H14A—C14A—H14B | 105.9 | C40—C41—H41A | 120.5 |
C16A—C15A—C14A | 113 (4) | C42—C41—H41A | 120.5 |
C16A—C15A—H15A | 108.9 | N2—C42—C41 | 122.6 (5) |
C14A—C15A—H15A | 108.9 | N2—C42—H42A | 118.7 |
C16A—C15A—H15B | 108.9 | C41—C42—H42A | 118.7 |
Symmetry code: (i) −x+1, −y+1, −z+1. |
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1···O3 | 0.86 (2) | 2.06 (3) | 2.807 (4) | 145 (4) |
[Zn6(C8H15O2)10(OH)2(C10H8N2)2]·2C3H7NO | F(000) = 2464 |
Mr = 2316.78 | Dx = 1.262 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 15.3595 (10) Å | Cell parameters from 7049 reflections |
b = 24.8498 (16) Å | θ = 2.3–26.1° |
c = 16.6739 (11) Å | µ = 1.23 mm−1 |
β = 106.631 (1)° | T = 173 K |
V = 6097.9 (7) Å3 | Plate, colourless |
Z = 2 | 0.28 × 0.20 × 0.14 mm |
Bruker SMART APEX CCD area detector diffractometer | 12885 independent reflections |
Radiation source: fine-focus sealed tube | 10464 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.045 |
phi and ω scans | θmax = 26.7°, θmin = 2.1° |
Absorption correction: multi-scan Bruker SADABS V2.05 | h = −19→19 |
Tmin = 0.725, Tmax = 0.847 | k = −31→31 |
66104 measured reflections | l = −21→21 |
Refinement on F2 | 194 restraints |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.042 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.105 | w = 1/[σ2(Fo2) + (0.053P)2 + 3.5493P] where P = (Fo2 + 2Fc2)/3 |
S = 1.04 | (Δ/σ)max = 0.001 |
12885 reflections | Δρmax = 0.64 e Å−3 |
707 parameters | Δρmin = −0.45 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. |
Refinement. All non-hydrogens were refined anisotropically. One of the alkyl arms of one of the valproate ligands has its final two carbons disordered over two positions with 0.5:0.5 occupancies (C41-C42 A and B). The lattice dmf molecule is also disordered over two positions A and B with relative occupancies refining to 0.32:0.68. These were refined with 1,2 and 1,3 distance restraints and displacement parameters restraints. Hydrogens were placed geometrically on their carrier atom and refined with a riding model, except that on the hydroxyl O1 that was refined with its thermal parameter 1.5 times that of O1 and a distance restraint. Suitable single crystals (II and III) were used for X-ray data collection on a Burker SMART APEX CCD X-ray diffractometer (graphite–monochromated Mo K? radiation λ = 0.71073 Å) using the SMART software package ?(SMART-NT V5.6)?. Crystals were attached to a glass fibre using epoxy glue and then were mounted on the three-circle goniometer with fixed χ (+54.76°). The diffraction was detected on a phosphor screen (with 6.0 cm distance from the crystal operating at -43 °C). For data collection, a detector array of 512 X 512 pixels (120 µm pixel sizes) was employed. A YLID reference crystal was used for the calibration of detector centroid and crystal-to-detector distance. The intensity data were collected with 2θ of -28° and at 0.3° intervals of ? for 20 sec. The data were reduced and integrated by the SAINT program package ?(SAINT-NT V5.0)?. The structures were solved using SHELXT 2014/5 or SHELXT 2018/2 ?(Sheldrick, 2015b)? and were refined using SHELXL 2018/3 ?(Sheldrick, 2015a)?. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Zn1 | 0.49446 (2) | 0.06827 (2) | 0.34665 (2) | 0.02219 (8) | |
Zn2 | 0.33675 (2) | 0.06936 (2) | 0.46095 (2) | 0.02535 (8) | |
Zn3 | 0.35349 (2) | 0.17315 (2) | 0.35789 (2) | 0.02164 (8) | |
O1 | 0.43151 (11) | 0.10110 (6) | 0.41954 (10) | 0.0219 (3) | |
H1 | 0.4709 (16) | 0.1203 (10) | 0.4544 (15) | 0.033* | |
O2 | 0.62730 (12) | 0.06450 (7) | 0.39007 (12) | 0.0323 (4) | |
O3 | 0.62053 (11) | −0.00342 (7) | 0.47303 (10) | 0.0259 (4) | |
O4 | 0.23491 (12) | 0.04968 (7) | 0.36450 (12) | 0.0360 (4) | |
O5 | 0.22780 (12) | 0.13459 (7) | 0.32050 (12) | 0.0324 (4) | |
O6 | 0.29647 (14) | 0.11719 (7) | 0.53500 (12) | 0.0384 (5) | |
O7 | 0.33355 (12) | 0.19176 (7) | 0.47769 (11) | 0.0307 (4) | |
O8 | 0.48133 (12) | 0.10365 (7) | 0.23972 (11) | 0.0317 (4) | |
O9 | 0.36175 (12) | 0.15478 (7) | 0.23808 (11) | 0.0324 (4) | |
O10 | 0.47048 (11) | 0.21617 (7) | 0.38915 (10) | 0.0261 (4) | |
O11 | 0.54874 (12) | 0.17252 (7) | 0.50430 (11) | 0.0299 (4) | |
N1 | 0.44059 (13) | −0.00607 (8) | 0.31050 (13) | 0.0242 (4) | |
N2 | 0.21858 (14) | −0.25453 (8) | 0.18640 (13) | 0.0252 (4) | |
C1 | 0.43034 (17) | −0.04202 (10) | 0.36716 (15) | 0.0264 (5) | |
H1A | 0.451569 | −0.032880 | 0.424813 | 0.032* | |
C2 | 0.39049 (16) | −0.09147 (10) | 0.34547 (15) | 0.0247 (5) | |
H2A | 0.385002 | −0.115874 | 0.387614 | 0.030* | |
C3 | 0.35835 (16) | −0.10550 (9) | 0.26171 (15) | 0.0239 (5) | |
C4 | 0.37037 (19) | −0.06867 (10) | 0.20274 (16) | 0.0309 (6) | |
H4A | 0.350589 | −0.077026 | 0.144744 | 0.037* | |
C5 | 0.41137 (18) | −0.01992 (10) | 0.22965 (16) | 0.0297 (6) | |
H5A | 0.419197 | 0.004926 | 0.188966 | 0.036* | |
C6 | 0.31094 (16) | −0.15779 (9) | 0.23570 (15) | 0.0242 (5) | |
C7 | 0.32773 (17) | −0.20243 (10) | 0.28803 (16) | 0.0283 (6) | |
H7A | 0.370961 | −0.200574 | 0.341651 | 0.034* | |
C8 | 0.28081 (17) | −0.24947 (10) | 0.26113 (16) | 0.0285 (6) | |
H8A | 0.293165 | −0.279801 | 0.297314 | 0.034* | |
C9 | 0.20265 (18) | −0.21149 (10) | 0.13689 (16) | 0.0312 (6) | |
H9A | 0.158382 | −0.214285 | 0.083965 | 0.037* | |
C10 | 0.24715 (19) | −0.16283 (10) | 0.15839 (16) | 0.0321 (6) | |
H10A | 0.234054 | −0.133326 | 0.120599 | 0.039* | |
C11 | 0.66538 (17) | 0.02862 (10) | 0.44138 (16) | 0.0282 (5) | |
C12 | 0.76755 (18) | 0.02307 (12) | 0.4610 (2) | 0.0425 (8) | |
H12A | 0.789762 | 0.000796 | 0.512798 | 0.051* | |
C13 | 0.7859 (2) | −0.00773 (13) | 0.3884 (2) | 0.0528 (9) | |
H13A | 0.740822 | −0.037116 | 0.371754 | 0.063* | |
H13B | 0.776535 | 0.016943 | 0.340030 | 0.063* | |
C14 | 0.8805 (3) | −0.03180 (18) | 0.4070 (3) | 0.0876 (14) | |
H14A | 0.926115 | −0.002570 | 0.421631 | 0.105* | |
H14B | 0.891000 | −0.056089 | 0.455930 | 0.105* | |
C15 | 0.8930 (3) | −0.0626 (2) | 0.3341 (4) | 0.118 (2) | |
H15A | 0.954623 | −0.077443 | 0.348547 | 0.176* | |
H15B | 0.848697 | −0.091995 | 0.320168 | 0.176* | |
H15C | 0.883796 | −0.038499 | 0.285884 | 0.176* | |
C16 | 0.8157 (2) | 0.07828 (14) | 0.4772 (2) | 0.0513 (9) | |
H16A | 0.881962 | 0.072323 | 0.489996 | 0.062* | |
H16B | 0.796423 | 0.099665 | 0.424951 | 0.062* | |
C17 | 0.7975 (2) | 0.11175 (15) | 0.5487 (2) | 0.0560 (9) | |
H17A | 0.827361 | 0.147222 | 0.550570 | 0.067* | |
H17B | 0.731291 | 0.118126 | 0.535769 | 0.067* | |
C18 | 0.8300 (3) | 0.08640 (15) | 0.6328 (2) | 0.0615 (10) | |
H18A | 0.816018 | 0.110003 | 0.674515 | 0.092* | |
H18B | 0.799605 | 0.051669 | 0.632192 | 0.092* | |
H18C | 0.895834 | 0.080814 | 0.647017 | 0.092* | |
C19 | 0.19550 (17) | 0.08849 (10) | 0.31871 (16) | 0.0301 (6) | |
C20 | 0.10100 (19) | 0.07779 (12) | 0.25961 (19) | 0.0401 (7) | |
H20A | 0.081993 | 0.110313 | 0.223508 | 0.048* | |
C21 | 0.1014 (2) | 0.02966 (13) | 0.2023 (2) | 0.0577 (10) | |
H21A | 0.118734 | −0.002953 | 0.237308 | 0.069* | |
H21B | 0.038868 | 0.024131 | 0.165440 | 0.069* | |
C22 | 0.1644 (3) | 0.03546 (17) | 0.1486 (3) | 0.0724 (12) | |
H22A | 0.227979 | 0.036131 | 0.184655 | 0.087* | |
H22B | 0.152044 | 0.069987 | 0.117808 | 0.087* | |
C23 | 0.1523 (4) | −0.0111 (2) | 0.0858 (3) | 0.126 (2) | |
H23A | 0.194123 | −0.006373 | 0.051678 | 0.190* | |
H23B | 0.165462 | −0.045306 | 0.116269 | 0.190* | |
H23C | 0.089606 | −0.011484 | 0.049491 | 0.190* | |
C24 | 0.0340 (2) | 0.07022 (16) | 0.3103 (3) | 0.0633 (11) | |
H24A | −0.026378 | 0.061895 | 0.271366 | 0.076* | |
H24B | 0.053248 | 0.038652 | 0.347409 | 0.076* | |
C25 | 0.0242 (3) | 0.1179 (2) | 0.3635 (3) | 0.0760 (13) | |
H25A | 0.084272 | 0.126160 | 0.402993 | 0.091* | |
H25B | −0.017202 | 0.107905 | 0.396983 | 0.091* | |
C26 | −0.0123 (3) | 0.1681 (2) | 0.3132 (3) | 0.1008 (18) | |
H26A | −0.016918 | 0.197277 | 0.351261 | 0.151* | |
H26B | 0.029077 | 0.178857 | 0.280865 | 0.151* | |
H26C | −0.072505 | 0.160582 | 0.274849 | 0.151* | |
C27 | 0.30476 (19) | 0.16816 (11) | 0.53028 (17) | 0.0328 (6) | |
C28 | 0.2786 (2) | 0.20112 (12) | 0.59724 (19) | 0.0419 (7) | |
H28A | 0.240145 | 0.178073 | 0.622636 | 0.050* | |
C29 | 0.2235 (3) | 0.25121 (14) | 0.5597 (2) | 0.0584 (10) | |
H29A | 0.208932 | 0.271221 | 0.605588 | 0.070* | |
H29B | 0.262539 | 0.274759 | 0.536712 | 0.070* | |
C30 | 0.1371 (3) | 0.24126 (17) | 0.4925 (3) | 0.0712 (12) | |
H30A | 0.099258 | 0.215818 | 0.513727 | 0.085* | |
H30B | 0.151462 | 0.224048 | 0.444275 | 0.085* | |
C31 | 0.0822 (3) | 0.2925 (2) | 0.4625 (3) | 0.0963 (17) | |
H31A | 0.026549 | 0.283378 | 0.418595 | 0.144* | |
H31B | 0.066400 | 0.309337 | 0.509587 | 0.144* | |
H31C | 0.118642 | 0.317572 | 0.440084 | 0.144* | |
C32 | 0.3641 (3) | 0.21654 (15) | 0.6658 (2) | 0.0565 (9) | |
H32A | 0.400334 | 0.241033 | 0.641156 | 0.068* | |
H32B | 0.345453 | 0.237195 | 0.708919 | 0.068* | |
C33 | 0.4258 (3) | 0.17100 (18) | 0.7094 (3) | 0.0713 (12) | |
H33A | 0.442714 | 0.149080 | 0.666599 | 0.086* | |
H33B | 0.482235 | 0.186635 | 0.746575 | 0.086* | |
C34 | 0.3852 (3) | 0.13587 (19) | 0.7588 (3) | 0.0934 (15) | |
H34A | 0.428567 | 0.107625 | 0.784890 | 0.140* | |
H34B | 0.369595 | 0.156979 | 0.802389 | 0.140* | |
H34C | 0.330022 | 0.119374 | 0.722307 | 0.140* | |
C35 | 0.41954 (18) | 0.13741 (10) | 0.20589 (15) | 0.0280 (5) | |
C36 | 0.4165 (2) | 0.15615 (13) | 0.11807 (17) | 0.0421 (7) | |
H36A | 0.472735 | 0.142752 | 0.105819 | 0.051* | |
C37 | 0.4179 (3) | 0.21671 (15) | 0.1150 (2) | 0.0649 (11) | |
H37A | 0.364768 | 0.230973 | 0.130506 | 0.078* | |
H37B | 0.412537 | 0.228349 | 0.056962 | 0.078* | |
C38 | 0.5049 (3) | 0.24039 (15) | 0.1738 (3) | 0.0756 (12) | |
H38A | 0.510225 | 0.228365 | 0.231670 | 0.091* | |
H38B | 0.557783 | 0.226012 | 0.158072 | 0.091* | |
C39 | 0.5081 (5) | 0.30118 (19) | 0.1724 (4) | 0.122 (2) | |
H39A | 0.565231 | 0.313669 | 0.211288 | 0.184* | |
H39B | 0.504417 | 0.313467 | 0.115690 | 0.184* | |
H39C | 0.456813 | 0.315823 | 0.189360 | 0.184* | |
C40 | 0.3354 (3) | 0.1307 (3) | 0.0548 (2) | 0.0878 (16) | |
H40A | 0.322482 | 0.096110 | 0.078645 | 0.105* | 0.5 |
H40B | 0.282298 | 0.154337 | 0.049985 | 0.105* | 0.5 |
H40C | 0.282606 | 0.138319 | 0.075882 | 0.105* | 0.5 |
H40D | 0.326046 | 0.152174 | 0.003068 | 0.105* | 0.5 |
C41 | 0.3409 (5) | 0.1195 (3) | −0.0330 (4) | 0.0485 (16) | 0.5 |
H41A | 0.397254 | 0.098945 | −0.028637 | 0.058* | 0.5 |
H41B | 0.346529 | 0.154403 | −0.059811 | 0.058* | 0.5 |
C41A | 0.3269 (6) | 0.0849 (3) | 0.0324 (5) | 0.073 (3) | 0.5 |
H41C | 0.320141 | 0.062617 | 0.079523 | 0.088* | 0.5 |
H41D | 0.383621 | 0.073485 | 0.020433 | 0.088* | 0.5 |
C42 | 0.2615 (8) | 0.0888 (4) | −0.0906 (5) | 0.066 (3) | 0.5 |
H42A | 0.272094 | 0.083838 | −0.145403 | 0.100* | 0.5 |
H42B | 0.256111 | 0.053503 | −0.066138 | 0.100* | 0.5 |
H42C | 0.205222 | 0.109140 | −0.097413 | 0.100* | 0.5 |
C42A | 0.2457 (8) | 0.0722 (4) | −0.0459 (6) | 0.093 (4) | 0.5 |
H42D | 0.245282 | 0.033645 | −0.058603 | 0.140* | 0.5 |
H42E | 0.188578 | 0.081983 | −0.034603 | 0.140* | 0.5 |
H42F | 0.252268 | 0.092887 | −0.093888 | 0.140* | 0.5 |
C43 | 0.53552 (17) | 0.21204 (9) | 0.45572 (15) | 0.0251 (5) | |
C44 | 0.60180 (18) | 0.25929 (10) | 0.47594 (17) | 0.0320 (6) | |
H44A | 0.648795 | 0.251791 | 0.530186 | 0.038* | |
C45 | 0.6491 (2) | 0.26518 (12) | 0.4075 (2) | 0.0441 (7) | |
H45A | 0.602763 | 0.273381 | 0.353999 | 0.053* | |
H45B | 0.691240 | 0.296170 | 0.421289 | 0.053* | |
C46 | 0.7017 (2) | 0.21606 (15) | 0.3954 (3) | 0.0595 (9) | |
H46A | 0.658977 | 0.185679 | 0.376887 | 0.071* | |
H46B | 0.744981 | 0.206055 | 0.449764 | 0.071* | |
C47 | 0.7541 (3) | 0.2248 (2) | 0.3314 (3) | 0.0889 (15) | |
H47A | 0.786907 | 0.191746 | 0.326082 | 0.133* | |
H47B | 0.711540 | 0.233865 | 0.277118 | 0.133* | |
H47C | 0.797577 | 0.254248 | 0.350022 | 0.133* | |
C48 | 0.5519 (2) | 0.31122 (11) | 0.48506 (19) | 0.0404 (7) | |
H48A | 0.596081 | 0.341254 | 0.496558 | 0.049* | |
H48B | 0.505883 | 0.318888 | 0.431153 | 0.049* | |
C49 | 0.5053 (2) | 0.30972 (13) | 0.55328 (19) | 0.0452 (8) | |
H49A | 0.551683 | 0.304715 | 0.607834 | 0.054* | |
H49B | 0.463998 | 0.278273 | 0.544057 | 0.054* | |
C50 | 0.4507 (2) | 0.36047 (14) | 0.5573 (2) | 0.0591 (10) | |
H50A | 0.422173 | 0.356987 | 0.602682 | 0.089* | |
H50B | 0.491244 | 0.391730 | 0.567845 | 0.089* | |
H50C | 0.403484 | 0.365265 | 0.504013 | 0.089* | |
O12A | 0.7001 (11) | 0.0768 (6) | −0.0009 (6) | 0.127 (4) | 0.323 (5) |
N3A | 0.663 (2) | 0.0617 (16) | 0.1088 (10) | 0.098 (3) | 0.323 (5) |
C51A | 0.7370 (11) | 0.0824 (7) | 0.0915 (9) | 0.106 (3) | 0.323 (5) |
H51A | 0.793023 | 0.095862 | 0.126224 | 0.127* | 0.323 (5) |
C52A | 0.6517 (15) | 0.0505 (11) | 0.1869 (10) | 0.137 (5) | 0.323 (5) |
H52A | 0.590811 | 0.035733 | 0.180015 | 0.205* | 0.323 (5) |
H52B | 0.697430 | 0.024194 | 0.215885 | 0.205* | 0.323 (5) |
H52C | 0.659016 | 0.083691 | 0.219889 | 0.205* | 0.323 (5) |
C53A | 0.5946 (10) | 0.0378 (7) | 0.0400 (9) | 0.095 (3) | 0.323 (5) |
H53A | 0.544486 | 0.024292 | 0.059831 | 0.142* | 0.323 (5) |
H53B | 0.571430 | 0.064980 | −0.003558 | 0.142* | 0.323 (5) |
H53C | 0.621412 | 0.007988 | 0.016778 | 0.142* | 0.323 (5) |
O12B | 0.6110 (6) | 0.0416 (3) | −0.0224 (4) | 0.136 (2) | 0.677 (5) |
N3B | 0.6592 (10) | 0.0667 (7) | 0.1195 (5) | 0.091 (2) | 0.677 (5) |
C51B | 0.6636 (8) | 0.0736 (4) | 0.0433 (5) | 0.126 (2) | 0.677 (5) |
H51B | 0.702638 | 0.100355 | 0.031979 | 0.151* | 0.677 (5) |
C52B | 0.7001 (6) | 0.1019 (3) | 0.1887 (5) | 0.111 (3) | 0.677 (5) |
H52D | 0.687473 | 0.088319 | 0.239392 | 0.167* | 0.677 (5) |
H52E | 0.765946 | 0.103121 | 0.197409 | 0.167* | 0.677 (5) |
H52F | 0.674730 | 0.138126 | 0.176239 | 0.167* | 0.677 (5) |
C53B | 0.6066 (5) | 0.0241 (3) | 0.1409 (5) | 0.092 (2) | 0.677 (5) |
H53D | 0.612082 | 0.025729 | 0.200888 | 0.139* | 0.677 (5) |
H53E | 0.542738 | 0.028244 | 0.108770 | 0.139* | 0.677 (5) |
H53F | 0.629250 | −0.010687 | 0.127717 | 0.139* | 0.677 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.02350 (15) | 0.01457 (14) | 0.02787 (15) | −0.00060 (10) | 0.00636 (12) | 0.00003 (11) |
Zn2 | 0.02612 (15) | 0.02010 (15) | 0.02974 (16) | 0.00008 (11) | 0.00784 (12) | 0.00523 (11) |
Zn3 | 0.02373 (15) | 0.01523 (14) | 0.02422 (15) | 0.00167 (10) | 0.00404 (11) | 0.00188 (10) |
O1 | 0.0218 (9) | 0.0177 (8) | 0.0252 (9) | −0.0021 (6) | 0.0051 (7) | −0.0005 (7) |
O2 | 0.0236 (9) | 0.0281 (10) | 0.0426 (11) | 0.0000 (7) | 0.0053 (8) | 0.0145 (8) |
O3 | 0.0235 (9) | 0.0224 (9) | 0.0315 (9) | 0.0006 (7) | 0.0075 (7) | 0.0063 (7) |
O4 | 0.0331 (10) | 0.0255 (9) | 0.0409 (11) | −0.0049 (8) | −0.0031 (8) | 0.0086 (8) |
O5 | 0.0255 (9) | 0.0230 (9) | 0.0452 (11) | −0.0021 (7) | 0.0047 (8) | 0.0046 (8) |
O6 | 0.0530 (12) | 0.0264 (10) | 0.0442 (12) | 0.0041 (9) | 0.0272 (10) | 0.0041 (8) |
O7 | 0.0385 (10) | 0.0254 (9) | 0.0303 (10) | 0.0038 (8) | 0.0133 (8) | 0.0017 (7) |
O8 | 0.0369 (10) | 0.0289 (10) | 0.0301 (10) | 0.0070 (8) | 0.0110 (8) | 0.0054 (8) |
O9 | 0.0343 (10) | 0.0347 (10) | 0.0264 (9) | 0.0064 (8) | 0.0058 (8) | −0.0008 (8) |
O10 | 0.0268 (9) | 0.0221 (9) | 0.0256 (9) | −0.0027 (7) | 0.0013 (7) | 0.0049 (7) |
O11 | 0.0338 (10) | 0.0233 (9) | 0.0267 (9) | −0.0044 (7) | −0.0005 (8) | 0.0057 (7) |
N1 | 0.0251 (11) | 0.0171 (10) | 0.0283 (11) | −0.0018 (8) | 0.0043 (9) | −0.0016 (8) |
N2 | 0.0278 (11) | 0.0167 (10) | 0.0276 (11) | −0.0017 (8) | 0.0023 (9) | −0.0012 (8) |
C1 | 0.0316 (13) | 0.0225 (12) | 0.0226 (12) | −0.0022 (10) | 0.0038 (10) | −0.0028 (10) |
C2 | 0.0289 (13) | 0.0189 (12) | 0.0248 (12) | −0.0009 (10) | 0.0051 (10) | 0.0023 (9) |
C3 | 0.0258 (12) | 0.0158 (11) | 0.0275 (13) | −0.0007 (9) | 0.0032 (10) | 0.0002 (9) |
C4 | 0.0403 (15) | 0.0245 (13) | 0.0249 (13) | −0.0059 (11) | 0.0043 (11) | −0.0021 (10) |
C5 | 0.0363 (14) | 0.0225 (13) | 0.0287 (14) | −0.0045 (10) | 0.0069 (11) | 0.0043 (10) |
C6 | 0.0272 (13) | 0.0183 (12) | 0.0256 (12) | −0.0029 (9) | 0.0053 (10) | −0.0029 (9) |
C7 | 0.0329 (14) | 0.0206 (12) | 0.0254 (13) | −0.0037 (10) | −0.0011 (11) | 0.0010 (10) |
C8 | 0.0328 (14) | 0.0181 (12) | 0.0297 (13) | −0.0007 (10) | 0.0015 (11) | 0.0050 (10) |
C9 | 0.0353 (14) | 0.0228 (13) | 0.0268 (13) | −0.0024 (11) | −0.0049 (11) | 0.0010 (10) |
C10 | 0.0421 (15) | 0.0177 (12) | 0.0291 (14) | −0.0023 (11) | −0.0018 (12) | 0.0032 (10) |
C11 | 0.0248 (13) | 0.0255 (13) | 0.0323 (14) | −0.0001 (10) | 0.0050 (11) | 0.0061 (11) |
C12 | 0.0238 (14) | 0.0456 (18) | 0.0568 (19) | 0.0037 (12) | 0.0095 (13) | 0.0279 (15) |
C13 | 0.0364 (17) | 0.0443 (19) | 0.086 (3) | 0.0091 (14) | 0.0299 (17) | 0.0237 (18) |
C14 | 0.047 (2) | 0.069 (3) | 0.156 (4) | 0.016 (2) | 0.043 (3) | 0.010 (3) |
C15 | 0.068 (3) | 0.081 (3) | 0.221 (6) | 0.002 (2) | 0.070 (4) | −0.040 (3) |
C16 | 0.0295 (16) | 0.056 (2) | 0.065 (2) | −0.0080 (14) | 0.0084 (15) | 0.0231 (17) |
C17 | 0.0400 (18) | 0.055 (2) | 0.065 (2) | −0.0052 (15) | 0.0032 (17) | 0.0070 (18) |
C18 | 0.054 (2) | 0.055 (2) | 0.071 (3) | −0.0016 (17) | 0.0123 (19) | 0.0092 (19) |
C19 | 0.0286 (14) | 0.0274 (14) | 0.0328 (14) | −0.0005 (11) | 0.0064 (11) | 0.0025 (11) |
C20 | 0.0304 (15) | 0.0348 (16) | 0.0466 (18) | −0.0060 (12) | −0.0025 (13) | 0.0102 (13) |
C21 | 0.056 (2) | 0.0318 (17) | 0.062 (2) | −0.0060 (15) | −0.0199 (18) | 0.0015 (15) |
C22 | 0.065 (3) | 0.072 (3) | 0.067 (3) | 0.016 (2) | −0.002 (2) | −0.023 (2) |
C23 | 0.115 (4) | 0.127 (4) | 0.106 (4) | 0.040 (3) | −0.019 (3) | −0.067 (4) |
C24 | 0.0320 (17) | 0.079 (3) | 0.074 (3) | −0.0139 (17) | 0.0068 (17) | 0.019 (2) |
C25 | 0.043 (2) | 0.118 (4) | 0.075 (3) | 0.009 (2) | 0.030 (2) | 0.016 (3) |
C26 | 0.080 (3) | 0.124 (4) | 0.094 (4) | 0.055 (3) | 0.017 (3) | −0.009 (3) |
C27 | 0.0356 (15) | 0.0319 (15) | 0.0323 (14) | 0.0080 (11) | 0.0119 (12) | 0.0024 (11) |
C28 | 0.0556 (19) | 0.0365 (16) | 0.0439 (17) | 0.0098 (14) | 0.0305 (15) | 0.0027 (13) |
C29 | 0.082 (3) | 0.0453 (19) | 0.063 (2) | 0.0244 (18) | 0.045 (2) | 0.0034 (16) |
C30 | 0.065 (3) | 0.075 (3) | 0.082 (3) | 0.032 (2) | 0.033 (2) | 0.014 (2) |
C31 | 0.095 (3) | 0.098 (4) | 0.107 (4) | 0.059 (3) | 0.047 (3) | 0.032 (3) |
C32 | 0.071 (2) | 0.061 (2) | 0.0439 (19) | −0.0017 (18) | 0.0271 (18) | −0.0114 (16) |
C33 | 0.059 (2) | 0.088 (3) | 0.061 (2) | 0.014 (2) | 0.008 (2) | −0.025 (2) |
C34 | 0.094 (4) | 0.066 (3) | 0.110 (4) | 0.015 (3) | 0.013 (3) | 0.012 (3) |
C35 | 0.0338 (14) | 0.0231 (13) | 0.0239 (13) | −0.0023 (11) | 0.0035 (11) | −0.0015 (10) |
C36 | 0.0478 (18) | 0.0548 (19) | 0.0241 (14) | 0.0140 (15) | 0.0108 (13) | 0.0074 (13) |
C37 | 0.084 (3) | 0.066 (2) | 0.050 (2) | 0.024 (2) | 0.027 (2) | 0.0350 (19) |
C38 | 0.107 (4) | 0.046 (2) | 0.080 (3) | 0.002 (2) | 0.036 (3) | 0.023 (2) |
C39 | 0.181 (6) | 0.059 (3) | 0.132 (5) | −0.001 (3) | 0.053 (5) | 0.045 (3) |
C40 | 0.061 (3) | 0.170 (5) | 0.0292 (19) | −0.001 (3) | 0.0077 (18) | −0.020 (3) |
C41 | 0.064 (4) | 0.056 (4) | 0.025 (3) | 0.015 (3) | 0.011 (3) | 0.000 (3) |
C41A | 0.076 (6) | 0.064 (5) | 0.062 (5) | 0.016 (4) | −0.011 (4) | −0.025 (4) |
C42 | 0.090 (6) | 0.064 (6) | 0.035 (4) | 0.012 (5) | 0.001 (5) | −0.008 (4) |
C42A | 0.105 (8) | 0.070 (7) | 0.073 (7) | 0.027 (6) | −0.026 (7) | −0.035 (6) |
C43 | 0.0285 (13) | 0.0193 (12) | 0.0282 (13) | −0.0018 (10) | 0.0089 (11) | −0.0019 (10) |
C44 | 0.0331 (14) | 0.0257 (13) | 0.0334 (14) | −0.0079 (11) | 0.0034 (12) | 0.0026 (11) |
C45 | 0.0460 (18) | 0.0343 (16) | 0.0544 (19) | −0.0138 (13) | 0.0181 (15) | 0.0047 (14) |
C46 | 0.055 (2) | 0.055 (2) | 0.080 (3) | −0.0033 (17) | 0.039 (2) | 0.0072 (19) |
C47 | 0.086 (3) | 0.088 (3) | 0.119 (4) | −0.009 (3) | 0.071 (3) | −0.004 (3) |
C48 | 0.0453 (17) | 0.0226 (14) | 0.0452 (17) | −0.0075 (12) | −0.0004 (14) | −0.0013 (12) |
C49 | 0.0523 (19) | 0.0396 (17) | 0.0359 (16) | 0.0057 (14) | 0.0002 (14) | −0.0093 (13) |
C50 | 0.059 (2) | 0.053 (2) | 0.052 (2) | 0.0137 (17) | −0.0067 (17) | −0.0188 (17) |
O12A | 0.182 (10) | 0.159 (9) | 0.058 (4) | 0.050 (8) | 0.064 (5) | 0.018 (6) |
N3A | 0.111 (5) | 0.137 (6) | 0.058 (4) | 0.040 (5) | 0.043 (4) | 0.018 (5) |
C51A | 0.113 (6) | 0.139 (7) | 0.072 (5) | 0.017 (5) | 0.035 (4) | 0.002 (5) |
C52A | 0.161 (10) | 0.195 (11) | 0.067 (5) | 0.029 (9) | 0.053 (6) | 0.026 (8) |
C53A | 0.099 (7) | 0.121 (9) | 0.071 (5) | 0.030 (6) | 0.036 (5) | 0.034 (6) |
O12B | 0.187 (6) | 0.163 (6) | 0.070 (3) | 0.030 (5) | 0.052 (4) | 0.033 (3) |
N3B | 0.092 (4) | 0.123 (5) | 0.067 (3) | 0.037 (3) | 0.037 (3) | 0.032 (3) |
C51B | 0.144 (6) | 0.157 (5) | 0.079 (3) | 0.050 (4) | 0.037 (4) | 0.044 (3) |
C52B | 0.128 (6) | 0.099 (5) | 0.091 (4) | −0.016 (4) | 0.007 (4) | 0.043 (3) |
C53B | 0.094 (5) | 0.099 (5) | 0.096 (5) | 0.007 (3) | 0.045 (4) | −0.030 (4) |
Zn1—O1 | 1.9367 (16) | C28—C32 | 1.523 (5) |
Zn1—O2 | 1.9623 (17) | C29—H29A | 0.9900 |
Zn1—O8 | 1.9459 (17) | C29—H29B | 0.9900 |
Zn1—N1 | 2.0431 (19) | C29—C30 | 1.493 (6) |
Zn2—O1 | 1.9474 (16) | C30—H30A | 0.9900 |
Zn2—O3i | 1.9785 (16) | C30—H30B | 0.9900 |
Zn2—O4 | 1.9576 (18) | C30—C31 | 1.529 (5) |
Zn2—O6 | 1.9383 (19) | C31—H31A | 0.9800 |
Zn3—O1 | 2.2344 (16) | C31—H31B | 0.9800 |
Zn3—O5 | 2.0845 (17) | C31—H31C | 0.9800 |
Zn3—O7 | 2.1559 (17) | C32—H32A | 0.9900 |
Zn3—O9 | 2.0881 (18) | C32—H32B | 0.9900 |
Zn3—O10 | 2.0266 (16) | C32—C33 | 1.520 (5) |
Zn3—N2ii | 2.1291 (19) | C33—H33A | 0.9900 |
O2—C11 | 1.258 (3) | C33—H33B | 0.9900 |
O3—C11 | 1.263 (3) | C33—C34 | 1.457 (6) |
O4—C19 | 1.271 (3) | C34—H34A | 0.9800 |
O5—C19 | 1.245 (3) | C34—H34B | 0.9800 |
O6—C27 | 1.278 (3) | C34—H34C | 0.9800 |
O7—C27 | 1.237 (3) | C35—C36 | 1.524 (4) |
O8—C35 | 1.271 (3) | C36—H36A | 1.0000 |
O9—C35 | 1.239 (3) | C36—C37 | 1.506 (5) |
O10—C43 | 1.267 (3) | C36—C40 | 1.520 (5) |
O11—C43 | 1.252 (3) | C37—H37A | 0.9900 |
Zn2—Zn3 | 3.1501 (4) | C37—H37B | 0.9900 |
O1—H1 | 0.855 (17) | C37—C38 | 1.531 (6) |
N1—C1 | 1.342 (3) | C38—H38A | 0.9900 |
N1—C5 | 1.338 (3) | C38—H38B | 0.9900 |
N2—C8 | 1.342 (3) | C38—C39 | 1.512 (6) |
N2—C9 | 1.330 (3) | C39—H39A | 0.9800 |
C1—H1A | 0.9500 | C39—H39B | 0.9800 |
C1—C2 | 1.374 (3) | C39—H39C | 0.9800 |
C2—H2A | 0.9500 | C40—H40A | 0.9900 |
C2—C3 | 1.386 (3) | C40—H40B | 0.9900 |
C3—C4 | 1.394 (3) | C40—H40C | 0.9900 |
C3—C6 | 1.492 (3) | C40—H40D | 0.9900 |
C4—H4A | 0.9500 | C40—C41 | 1.517 (6) |
C4—C5 | 1.380 (3) | C40—C41A | 1.193 (9) |
C5—H5A | 0.9500 | C41—H41A | 0.9900 |
C6—C7 | 1.389 (3) | C41—H41B | 0.9900 |
C6—C10 | 1.384 (3) | C41—C42 | 1.525 (12) |
C7—H7A | 0.9500 | C41A—H41C | 0.9900 |
C7—C8 | 1.379 (3) | C41A—H41D | 0.9900 |
C8—H8A | 0.9500 | C41A—C42A | 1.558 (12) |
C9—H9A | 0.9500 | C42—H42A | 0.9800 |
C9—C10 | 1.385 (3) | C42—H42B | 0.9800 |
C10—H10A | 0.9500 | C42—H42C | 0.9800 |
C11—C12 | 1.515 (4) | C42A—H42D | 0.9800 |
C12—H12A | 1.0000 | C42A—H42E | 0.9800 |
C12—C13 | 1.526 (5) | C42A—H42F | 0.9800 |
C12—C16 | 1.545 (4) | C43—C44 | 1.527 (3) |
C13—H13A | 0.9900 | C44—H44A | 1.0000 |
C13—H13B | 0.9900 | C44—C45 | 1.525 (4) |
C13—C14 | 1.519 (5) | C44—C48 | 1.531 (4) |
C14—H14A | 0.9900 | C45—H45A | 0.9900 |
C14—H14B | 0.9900 | C45—H45B | 0.9900 |
C14—C15 | 1.494 (7) | C45—C46 | 1.509 (5) |
C15—H15A | 0.9800 | C46—H46A | 0.9900 |
C15—H15B | 0.9800 | C46—H46B | 0.9900 |
C15—H15C | 0.9800 | C46—C47 | 1.524 (5) |
C16—H16A | 0.9900 | C47—H47A | 0.9800 |
C16—H16B | 0.9900 | C47—H47B | 0.9800 |
C16—C17 | 1.543 (5) | C47—H47C | 0.9800 |
C17—H17A | 0.9900 | C48—H48A | 0.9900 |
C17—H17B | 0.9900 | C48—H48B | 0.9900 |
C17—C18 | 1.487 (5) | C48—C49 | 1.508 (4) |
C18—H18A | 0.9800 | C49—H49A | 0.9900 |
C18—H18B | 0.9800 | C49—H49B | 0.9900 |
C18—H18C | 0.9800 | C49—C50 | 1.527 (4) |
C19—C20 | 1.526 (4) | C50—H50A | 0.9800 |
C20—H20A | 1.0000 | C50—H50B | 0.9800 |
C20—C21 | 1.532 (5) | C50—H50C | 0.9800 |
C20—C24 | 1.519 (5) | O12A—C51A | 1.487 (16) |
C21—H21A | 0.9900 | N3A—C51A | 1.357 (17) |
C21—H21B | 0.9900 | N3A—C52A | 1.389 (13) |
C21—C22 | 1.501 (6) | N3A—C53A | 1.440 (15) |
C22—H22A | 0.9900 | C51A—H51A | 0.9500 |
C22—H22B | 0.9900 | C52A—H52A | 0.9800 |
C22—C23 | 1.536 (6) | C52A—H52B | 0.9800 |
C23—H23A | 0.9800 | C52A—H52C | 0.9800 |
C23—H23B | 0.9800 | C53A—H53A | 0.9800 |
C23—H23C | 0.9800 | C53A—H53B | 0.9800 |
C24—H24A | 0.9900 | C53A—H53C | 0.9800 |
C24—H24B | 0.9900 | O12B—C51B | 1.406 (12) |
C24—C25 | 1.512 (6) | N3B—C51B | 1.304 (10) |
C25—H25A | 0.9900 | N3B—C52B | 1.440 (10) |
C25—H25B | 0.9900 | N3B—C53B | 1.436 (10) |
C25—C26 | 1.519 (6) | C51B—H51B | 0.9500 |
C26—H26A | 0.9800 | C52B—H52D | 0.9800 |
C26—H26B | 0.9800 | C52B—H52E | 0.9800 |
C26—H26C | 0.9800 | C52B—H52F | 0.9800 |
C27—C28 | 1.528 (4) | C53B—H53D | 0.9800 |
C28—H28A | 1.0000 | C53B—H53E | 0.9800 |
C28—C29 | 1.534 (4) | C53B—H53F | 0.9800 |
O1—Zn1—O8 | 116.43 (7) | C32—C28—C27 | 109.5 (2) |
O1—Zn1—O2 | 116.21 (8) | C32—C28—H28A | 108.3 |
O8—Zn1—O2 | 100.59 (8) | C32—C28—C29 | 111.0 (3) |
O1—Zn1—N1 | 109.47 (8) | C28—C29—H29A | 108.3 |
O8—Zn1—N1 | 102.19 (8) | C28—C29—H29B | 108.3 |
O2—Zn1—N1 | 110.87 (8) | H29A—C29—H29B | 107.4 |
O6—Zn2—O1 | 112.62 (8) | C30—C29—C28 | 116.1 (3) |
O6—Zn2—O4 | 110.54 (9) | C30—C29—H29A | 108.3 |
O1—Zn2—O4 | 108.21 (8) | C30—C29—H29B | 108.3 |
O6—Zn2—O3i | 105.61 (8) | C29—C30—H30A | 108.9 |
O1—Zn2—O3i | 111.73 (7) | C29—C30—H30B | 108.9 |
O4—Zn2—O3i | 108.05 (7) | C29—C30—C31 | 113.3 (4) |
O10—Zn3—O5 | 175.21 (7) | H30A—C30—H30B | 107.7 |
O10—Zn3—O9 | 93.97 (7) | C31—C30—H30A | 108.9 |
O5—Zn3—O9 | 85.30 (7) | C31—C30—H30B | 108.9 |
O10—Zn3—N2ii | 88.78 (7) | C30—C31—H31A | 109.5 |
O5—Zn3—N2ii | 86.51 (7) | C30—C31—H31B | 109.5 |
O9—Zn3—N2ii | 91.18 (7) | C30—C31—H31C | 109.5 |
O10—Zn3—O7 | 89.95 (7) | H31A—C31—H31B | 109.5 |
O5—Zn3—O7 | 90.61 (7) | H31A—C31—H31C | 109.5 |
O9—Zn3—O7 | 175.51 (7) | H31B—C31—H31C | 109.5 |
N2ii—Zn3—O7 | 86.71 (7) | C28—C32—H32A | 108.0 |
O10—Zn3—O1 | 89.15 (6) | C28—C32—H32B | 108.0 |
O5—Zn3—O1 | 95.63 (6) | H32A—C32—H32B | 107.2 |
O9—Zn3—O1 | 95.37 (6) | C33—C32—C28 | 117.2 (3) |
N2ii—Zn3—O1 | 173.25 (7) | C33—C32—H32A | 108.0 |
O7—Zn3—O1 | 86.87 (6) | C33—C32—H32B | 108.0 |
O1—Zn2—Zn3 | 44.68 (5) | C32—C33—H33A | 108.7 |
O3i—Zn2—Zn3 | 156.31 (5) | C32—C33—H33B | 108.7 |
O4—Zn2—Zn3 | 85.82 (5) | H33A—C33—H33B | 107.6 |
O6—Zn2—Zn3 | 86.34 (6) | C34—C33—C32 | 114.0 (4) |
O1—Zn3—Zn2 | 37.80 (4) | C34—C33—H33A | 108.7 |
O5—Zn3—Zn2 | 64.76 (5) | C34—C33—H33B | 108.7 |
O7—Zn3—Zn2 | 67.34 (5) | C33—C34—H34A | 109.5 |
O9—Zn3—Zn2 | 112.32 (5) | C33—C34—H34B | 109.5 |
O10—Zn3—Zn2 | 119.76 (5) | C33—C34—H34C | 109.5 |
N2ii—Zn3—Zn2 | 139.88 (6) | H34A—C34—H34B | 109.5 |
Zn1—O1—Zn2 | 127.58 (9) | H34A—C34—H34C | 109.5 |
Zn1—O1—Zn3 | 110.32 (7) | H34B—C34—H34C | 109.5 |
Zn1—O1—H1 | 106.2 (19) | O8—C35—C36 | 116.2 (2) |
Zn2—O1—Zn3 | 97.52 (7) | O9—C35—O8 | 125.0 (2) |
Zn2—O1—H1 | 116.2 (19) | O9—C35—C36 | 118.7 (2) |
Zn3—O1—H1 | 92.7 (19) | C35—C36—H36A | 107.7 |
C11—O2—Zn1 | 121.10 (16) | C37—C36—C35 | 110.0 (2) |
C11—O3—Zn2i | 128.38 (16) | C37—C36—H36A | 107.7 |
C19—O4—Zn2 | 115.80 (17) | C37—C36—C40 | 114.2 (3) |
C19—O5—Zn3 | 139.34 (17) | C40—C36—C35 | 109.4 (3) |
C27—O6—Zn2 | 120.87 (17) | C40—C36—H36A | 107.7 |
C27—O7—Zn3 | 136.84 (18) | C36—C37—H37A | 109.1 |
C35—O8—Zn1 | 124.97 (17) | C36—C37—H37B | 109.1 |
C35—O9—Zn3 | 137.54 (17) | C36—C37—C38 | 112.4 (3) |
C43—O10—Zn3 | 126.96 (15) | H37A—C37—H37B | 107.9 |
C1—N1—Zn1 | 120.89 (16) | C38—C37—H37A | 109.1 |
C5—N1—Zn1 | 121.36 (16) | C38—C37—H37B | 109.1 |
C5—N1—C1 | 117.7 (2) | C37—C38—H38A | 108.8 |
C8—N2—Zn3iii | 124.24 (16) | C37—C38—H38B | 108.8 |
C9—N2—Zn3iii | 118.58 (16) | H38A—C38—H38B | 107.7 |
C9—N2—C8 | 117.2 (2) | C39—C38—C37 | 113.6 (4) |
N1—C1—H1A | 118.5 | C39—C38—H38A | 108.8 |
N1—C1—C2 | 122.9 (2) | C39—C38—H38B | 108.8 |
C2—C1—H1A | 118.5 | C38—C39—H39A | 109.5 |
C1—C2—H2A | 120.2 | C38—C39—H39B | 109.5 |
C1—C2—C3 | 119.6 (2) | C38—C39—H39C | 109.5 |
C3—C2—H2A | 120.2 | H39A—C39—H39B | 109.5 |
C2—C3—C4 | 117.7 (2) | H39A—C39—H39C | 109.5 |
C2—C3—C6 | 121.0 (2) | H39B—C39—H39C | 109.5 |
C4—C3—C6 | 121.3 (2) | C36—C40—H40A | 107.6 |
C3—C4—H4A | 120.4 | C36—C40—H40B | 107.6 |
C5—C4—C3 | 119.2 (2) | C36—C40—H40C | 105.4 |
C5—C4—H4A | 120.4 | C36—C40—H40D | 105.4 |
N1—C5—C4 | 122.9 (2) | H40A—C40—H40B | 107.0 |
N1—C5—H5A | 118.5 | H40C—C40—H40D | 106.0 |
C4—C5—H5A | 118.5 | C41—C40—C36 | 119.0 (4) |
C7—C6—C3 | 121.7 (2) | C41—C40—H40A | 107.6 |
C10—C6—C3 | 120.4 (2) | C41—C40—H40B | 107.6 |
C10—C6—C7 | 117.9 (2) | C41A—C40—C36 | 127.5 (6) |
C6—C7—H7A | 120.4 | C41A—C40—H40C | 105.4 |
C8—C7—C6 | 119.1 (2) | C41A—C40—H40D | 105.4 |
C8—C7—H7A | 120.4 | C40—C41—H41A | 108.2 |
N2—C8—C7 | 123.3 (2) | C40—C41—H41B | 108.2 |
N2—C8—H8A | 118.4 | C40—C41—C42 | 116.4 (6) |
C7—C8—H8A | 118.4 | H41A—C41—H41B | 107.3 |
N2—C9—H9A | 118.2 | C42—C41—H41A | 108.2 |
N2—C9—C10 | 123.5 (2) | C42—C41—H41B | 108.2 |
C10—C9—H9A | 118.2 | C40—C41A—H41C | 108.2 |
C6—C10—C9 | 119.1 (2) | C40—C41A—H41D | 108.2 |
C6—C10—H10A | 120.5 | C40—C41A—C42A | 116.5 (7) |
C9—C10—H10A | 120.5 | H41C—C41A—H41D | 107.3 |
O2—C11—O3 | 121.9 (2) | C42A—C41A—H41C | 108.2 |
O2—C11—C12 | 117.5 (2) | C42A—C41A—H41D | 108.2 |
O3—C11—C12 | 120.5 (2) | C41—C42—H42A | 109.5 |
C11—C12—H12A | 108.2 | C41—C42—H42B | 109.5 |
C11—C12—C13 | 106.9 (3) | C41—C42—H42C | 109.5 |
C11—C12—C16 | 111.8 (2) | H42A—C42—H42B | 109.5 |
C13—C12—H12A | 108.2 | H42A—C42—H42C | 109.5 |
C13—C12—C16 | 113.3 (3) | H42B—C42—H42C | 109.5 |
C16—C12—H12A | 108.2 | C41A—C42A—H42D | 109.5 |
C12—C13—H13A | 108.6 | C41A—C42A—H42E | 109.5 |
C12—C13—H13B | 108.6 | C41A—C42A—H42F | 109.5 |
H13A—C13—H13B | 107.6 | H42D—C42A—H42E | 109.5 |
C14—C13—C12 | 114.7 (3) | H42D—C42A—H42F | 109.5 |
C14—C13—H13A | 108.6 | H42E—C42A—H42F | 109.5 |
C14—C13—H13B | 108.6 | O10—C43—C44 | 116.1 (2) |
C13—C14—H14A | 109.2 | O11—C43—O10 | 124.8 (2) |
C13—C14—H14B | 109.2 | O11—C43—C44 | 119.1 (2) |
H14A—C14—H14B | 107.9 | C43—C44—H44A | 108.6 |
C15—C14—C13 | 111.9 (4) | C43—C44—C48 | 110.4 (2) |
C15—C14—H14A | 109.2 | C45—C44—C43 | 109.8 (2) |
C15—C14—H14B | 109.2 | C45—C44—H44A | 108.6 |
C14—C15—H15A | 109.5 | C45—C44—C48 | 110.7 (2) |
C14—C15—H15B | 109.5 | C48—C44—H44A | 108.6 |
C14—C15—H15C | 109.5 | C44—C45—H45A | 108.7 |
H15A—C15—H15B | 109.5 | C44—C45—H45B | 108.7 |
H15A—C15—H15C | 109.5 | H45A—C45—H45B | 107.6 |
H15B—C15—H15C | 109.5 | C46—C45—C44 | 114.2 (3) |
C12—C16—H16A | 108.4 | C46—C45—H45A | 108.7 |
C12—C16—H16B | 108.4 | C46—C45—H45B | 108.7 |
H16A—C16—H16B | 107.5 | C45—C46—H46A | 109.0 |
C17—C16—C12 | 115.5 (3) | C45—C46—H46B | 109.0 |
C17—C16—H16A | 108.4 | C45—C46—C47 | 112.9 (3) |
C17—C16—H16B | 108.4 | H46A—C46—H46B | 107.8 |
C16—C17—H17A | 108.6 | C47—C46—H46A | 109.0 |
C16—C17—H17B | 108.6 | C47—C46—H46B | 109.0 |
H17A—C17—H17B | 107.6 | C46—C47—H47A | 109.5 |
C18—C17—C16 | 114.5 (3) | C46—C47—H47B | 109.5 |
C18—C17—H17A | 108.6 | C46—C47—H47C | 109.5 |
C18—C17—H17B | 108.6 | H47A—C47—H47B | 109.5 |
C17—C18—H18A | 109.5 | H47A—C47—H47C | 109.5 |
C17—C18—H18B | 109.5 | H47B—C47—H47C | 109.5 |
C17—C18—H18C | 109.5 | C44—C48—H48A | 108.7 |
H18A—C18—H18B | 109.5 | C44—C48—H48B | 108.7 |
H18A—C18—H18C | 109.5 | H48A—C48—H48B | 107.6 |
H18B—C18—H18C | 109.5 | C49—C48—C44 | 114.4 (2) |
O4—C19—C20 | 117.2 (2) | C49—C48—H48A | 108.7 |
O5—C19—O4 | 124.5 (2) | C49—C48—H48B | 108.7 |
O5—C19—C20 | 118.3 (2) | C48—C49—H49A | 108.9 |
C19—C20—H20A | 107.9 | C48—C49—H49B | 108.9 |
C19—C20—C21 | 111.5 (3) | C48—C49—C50 | 113.5 (3) |
C21—C20—H20A | 107.9 | H49A—C49—H49B | 107.7 |
C24—C20—C19 | 109.4 (3) | C50—C49—H49A | 108.9 |
C24—C20—H20A | 107.9 | C50—C49—H49B | 108.9 |
C24—C20—C21 | 112.0 (3) | C49—C50—H50A | 109.5 |
C20—C21—H21A | 108.6 | C49—C50—H50B | 109.5 |
C20—C21—H21B | 108.6 | C49—C50—H50C | 109.5 |
H21A—C21—H21B | 107.6 | H50A—C50—H50B | 109.5 |
C22—C21—C20 | 114.5 (3) | H50A—C50—H50C | 109.5 |
C22—C21—H21A | 108.6 | H50B—C50—H50C | 109.5 |
C22—C21—H21B | 108.6 | C51A—N3A—C52A | 127.7 (17) |
C21—C22—H22A | 109.4 | C51A—N3A—C53A | 116.8 (12) |
C21—C22—H22B | 109.4 | C52A—N3A—C53A | 114.2 (16) |
C21—C22—C23 | 111.2 (4) | O12A—C51A—H51A | 132.4 |
H22A—C22—H22B | 108.0 | N3A—C51A—O12A | 95.2 (12) |
C23—C22—H22A | 109.4 | N3A—C51A—H51A | 132.4 |
C23—C22—H22B | 109.4 | N3A—C52A—H52A | 109.5 |
C22—C23—H23A | 109.5 | N3A—C52A—H52B | 109.5 |
C22—C23—H23B | 109.5 | N3A—C52A—H52C | 109.5 |
C22—C23—H23C | 109.5 | H52A—C52A—H52B | 109.5 |
H23A—C23—H23B | 109.5 | H52A—C52A—H52C | 109.5 |
H23A—C23—H23C | 109.5 | H52B—C52A—H52C | 109.5 |
H23B—C23—H23C | 109.5 | N3A—C53A—H53A | 109.5 |
C20—C24—H24A | 108.5 | N3A—C53A—H53B | 109.5 |
C20—C24—H24B | 108.5 | N3A—C53A—H53C | 109.5 |
H24A—C24—H24B | 107.5 | H53A—C53A—H53B | 109.5 |
C25—C24—C20 | 115.2 (3) | H53A—C53A—H53C | 109.5 |
C25—C24—H24A | 108.5 | H53B—C53A—H53C | 109.5 |
C25—C24—H24B | 108.5 | C51B—N3B—C52B | 124.6 (9) |
C24—C25—H25A | 108.8 | C51B—N3B—C53B | 121.9 (9) |
C24—C25—H25B | 108.8 | C53B—N3B—C52B | 113.3 (7) |
C24—C25—C26 | 113.7 (4) | O12B—C51B—H51B | 119.8 |
H25A—C25—H25B | 107.7 | N3B—C51B—O12B | 120.4 (10) |
C26—C25—H25A | 108.8 | N3B—C51B—H51B | 119.8 |
C26—C25—H25B | 108.8 | N3B—C52B—H52D | 109.5 |
C25—C26—H26A | 109.5 | N3B—C52B—H52E | 109.5 |
C25—C26—H26B | 109.5 | N3B—C52B—H52F | 109.5 |
C25—C26—H26C | 109.5 | H52D—C52B—H52E | 109.5 |
H26A—C26—H26B | 109.5 | H52D—C52B—H52F | 109.5 |
H26A—C26—H26C | 109.5 | H52E—C52B—H52F | 109.5 |
H26B—C26—H26C | 109.5 | N3B—C53B—H53D | 109.5 |
O6—C27—C28 | 115.8 (2) | N3B—C53B—H53E | 109.5 |
O7—C27—O6 | 125.2 (2) | N3B—C53B—H53F | 109.5 |
O7—C27—C28 | 119.1 (2) | H53D—C53B—H53E | 109.5 |
C27—C28—H28A | 108.3 | H53D—C53B—H53F | 109.5 |
C27—C28—C29 | 111.5 (2) | H53E—C53B—H53F | 109.5 |
C29—C28—H28A | 108.3 |
Symmetry codes: (i) −x+1, −y, −z+1; (ii) −x+1/2, y+1/2, −z+1/2; (iii) −x+1/2, y−1/2, −z+1/2. |
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1···O11 | 0.86 (2) | 1.80 (2) | 2.633 (2) | 165 (3) |
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