Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618005090/lg3221sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229618005090/lg3221Mgsup2.hkl | |
Chemdraw file https://doi.org/10.1107/S2053229618005090/lg3221Mgsup6.cdx | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229618005090/lg3221Alsup3.hkl | |
Chemdraw file https://doi.org/10.1107/S2053229618005090/lg3221Alsup5.cdx | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229618005090/lg3221Znsup4.hkl | |
Chemdraw file https://doi.org/10.1107/S2053229618005090/lg3221Znsup7.cdx | |
Portable Document Format (PDF) file https://doi.org/10.1107/S2053229618005090/lg3221sup8.pdf |
CCDC references: 1833490; 1833489; 1833488
For all structures, data collection: APEX2 (Bruker, 2008). Cell refinement: APEX2 (Bruker, 2008) for Mg; SAINT (Bruker, 2008) for Al, Zn. Data reduction: APEX2 (Bruker, 2008) for Mg; SAINT (Bruker, 2008) for Al, Zn. For all structures, program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2017 (Sheldrick, 2015b); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).
[Mg(C15H23O)2(C4H8O)2] | F(000) = 2004 |
Mr = 607.18 | Dx = 1.099 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.71073 Å |
a = 16.847 (3) Å | Cell parameters from 999 reflections |
b = 15.6786 (18) Å | θ = 3–25° |
c = 21.787 (2) Å | µ = 0.08 mm−1 |
β = 106.954 (4)° | T = 120 K |
V = 5504.9 (12) Å3 | Block, colourless |
Z = 6 | 0.48 × 0.40 × 0.37 mm |
Bruker SMART APEXII diffractometer | 29225 independent reflections |
Radiation source: fine-focus sealed tube | 20602 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.036 |
ω scans | θmax = 29.0°, θmin = 1.0° |
Absorption correction: multi-scan (SADABS; Bruker, 2008) | h = −22→22 |
Tmin = 0.951, Tmax = 0.975 | k = −21→21 |
69149 measured reflections | l = −29→29 |
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.047 | w = 1/[σ2(Fo2) + (0.0599P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.122 | (Δ/σ)max = 0.001 |
S = 0.98 | Δρmax = 0.27 e Å−3 |
29225 reflections | Δρmin = −0.20 e Å−3 |
1238 parameters | Absolute structure: Refined as an inversion twin |
17 restraints | Absolute structure parameter: 0.07 (15) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Refined as a 2-component inversion twin. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Mg1 | 0.17592 (5) | 0.27788 (5) | 0.09003 (4) | 0.01458 (16) | |
O1A | 0.20462 (10) | 0.21640 (10) | 0.16622 (7) | 0.0186 (3) | |
C1A | 0.22385 (13) | 0.16511 (15) | 0.21712 (10) | 0.0147 (4) | |
C2A | 0.19674 (14) | 0.07843 (15) | 0.21239 (11) | 0.0174 (5) | |
C3A | 0.21622 (14) | 0.02827 (15) | 0.26792 (11) | 0.0178 (5) | |
H3A | 0.196822 | −0.028928 | 0.264581 | 0.021* | |
C4A | 0.26265 (14) | 0.05811 (15) | 0.32782 (11) | 0.0175 (5) | |
C5A | 0.29009 (14) | 0.14227 (15) | 0.33133 (11) | 0.0185 (5) | |
H5A | 0.322360 | 0.163535 | 0.371735 | 0.022* | |
C6A | 0.27261 (14) | 0.19696 (14) | 0.27851 (11) | 0.0160 (5) | |
C7A | 0.14616 (17) | 0.03859 (16) | 0.14826 (11) | 0.0264 (6) | |
C8A | 0.06190 (17) | 0.0843 (2) | 0.12368 (13) | 0.0368 (7) | |
H8A | 0.032959 | 0.081997 | 0.156681 | 0.055* | |
H8B | 0.028188 | 0.055973 | 0.084668 | 0.055* | |
H8C | 0.070930 | 0.143925 | 0.114053 | 0.055* | |
C9A | 0.1283 (2) | −0.05665 (18) | 0.15546 (13) | 0.0417 (8) | |
H9A | 0.094656 | −0.063019 | 0.185034 | 0.063* | |
H9B | 0.180842 | −0.087349 | 0.172454 | 0.063* | |
H9C | 0.098154 | −0.080170 | 0.113461 | 0.063* | |
C10A | 0.19456 (19) | 0.04316 (16) | 0.09819 (12) | 0.0322 (7) | |
H10A | 0.209079 | 0.102612 | 0.092667 | 0.048* | |
H10B | 0.159990 | 0.020668 | 0.057111 | 0.048* | |
H10C | 0.245345 | 0.009095 | 0.112964 | 0.048* | |
C11A | 0.28155 (16) | 0.00094 (16) | 0.38607 (11) | 0.0233 (5) | |
H11A | 0.263464 | −0.057335 | 0.372745 | 0.035* | |
H11B | 0.252041 | 0.021825 | 0.415765 | 0.035* | |
H11C | 0.341403 | 0.001234 | 0.407510 | 0.035* | |
C12A | 0.30524 (14) | 0.28902 (15) | 0.28699 (11) | 0.0190 (5) | |
C13A | 0.35577 (17) | 0.30896 (17) | 0.35697 (12) | 0.0295 (6) | |
H13A | 0.377356 | 0.367312 | 0.359530 | 0.044* | |
H13B | 0.402133 | 0.268783 | 0.370790 | 0.044* | |
H13C | 0.319862 | 0.303435 | 0.384956 | 0.044* | |
C14A | 0.23293 (16) | 0.35324 (16) | 0.27005 (12) | 0.0246 (6) | |
H14A | 0.198484 | 0.343431 | 0.225895 | 0.037* | |
H14B | 0.255079 | 0.411434 | 0.273987 | 0.037* | |
H14C | 0.199221 | 0.345716 | 0.299494 | 0.037* | |
C15A | 0.36377 (15) | 0.30458 (16) | 0.24538 (12) | 0.0249 (6) | |
H15A | 0.333225 | 0.296225 | 0.200064 | 0.037* | |
H15B | 0.410231 | 0.264332 | 0.257730 | 0.037* | |
H15C | 0.385083 | 0.363076 | 0.251878 | 0.037* | |
O2A | 0.17724 (10) | 0.23572 (10) | 0.01027 (7) | 0.0178 (3) | |
C16A | 0.18788 (14) | 0.17449 (14) | −0.02957 (10) | 0.0142 (4) | |
C17A | 0.11733 (14) | 0.14383 (14) | −0.07949 (10) | 0.0161 (5) | |
C18A | 0.12829 (15) | 0.07743 (15) | −0.11847 (11) | 0.0186 (5) | |
H18A | 0.081180 | 0.056485 | −0.150529 | 0.022* | |
C19A | 0.20528 (15) | 0.04013 (15) | −0.11268 (11) | 0.0207 (5) | |
C20A | 0.27348 (15) | 0.07282 (14) | −0.06606 (11) | 0.0186 (5) | |
H20A | 0.326520 | 0.048810 | −0.062083 | 0.022* | |
C21A | 0.26779 (14) | 0.13970 (14) | −0.02450 (10) | 0.0160 (5) | |
C22A | 0.03165 (14) | 0.18638 (15) | −0.09245 (11) | 0.0187 (5) | |
C23A | −0.00309 (15) | 0.17668 (17) | −0.03510 (11) | 0.0254 (6) | |
H23A | 0.034914 | 0.203499 | 0.002813 | 0.038* | |
H23B | −0.008860 | 0.115981 | −0.026565 | 0.038* | |
H23C | −0.057501 | 0.204378 | −0.044903 | 0.038* | |
C24A | −0.03380 (15) | 0.14667 (18) | −0.15050 (11) | 0.0272 (6) | |
H24A | −0.015008 | 0.151933 | −0.188877 | 0.041* | |
H24B | −0.086738 | 0.176639 | −0.157467 | 0.041* | |
H24C | −0.041135 | 0.086257 | −0.141965 | 0.041* | |
C25A | 0.03941 (17) | 0.28087 (17) | −0.10896 (12) | 0.0282 (6) | |
H25A | 0.080095 | 0.308929 | −0.073141 | 0.042* | |
H25B | −0.014601 | 0.308890 | −0.116612 | 0.042* | |
H25C | 0.057683 | 0.284951 | −0.147641 | 0.042* | |
C26A | 0.21425 (17) | −0.03141 (17) | −0.15714 (12) | 0.0273 (6) | |
H26A | 0.266248 | −0.062106 | −0.137934 | 0.041* | |
H26B | 0.214861 | −0.007424 | −0.198533 | 0.041* | |
H26C | 0.167419 | −0.070893 | −0.163647 | 0.041* | |
C27A | 0.35116 (13) | 0.17313 (13) | 0.02010 (10) | 0.0170 (5) | |
C28A | 0.3468 (2) | 0.2298 (2) | 0.07634 (15) | 0.0265 (7) | 0.741 (3) |
H28A | 0.316927 | 0.282518 | 0.059762 | 0.040* | 0.741 (3) |
H28B | 0.403184 | 0.243815 | 0.102642 | 0.040* | 0.741 (3) |
H28C | 0.317621 | 0.199438 | 0.102586 | 0.040* | 0.741 (3) |
C29A | 0.4064 (2) | 0.0971 (2) | 0.05057 (17) | 0.0284 (8) | 0.741 (3) |
H29A | 0.421046 | 0.064573 | 0.017009 | 0.043* | 0.741 (3) |
H29B | 0.376229 | 0.060124 | 0.072372 | 0.043* | 0.741 (3) |
H29C | 0.457078 | 0.118092 | 0.081717 | 0.043* | 0.741 (3) |
C30A | 0.3935 (2) | 0.2227 (2) | −0.02217 (17) | 0.0341 (9) | 0.741 (3) |
H30A | 0.400583 | 0.185364 | −0.056247 | 0.051* | 0.741 (3) |
H30B | 0.447886 | 0.242822 | 0.004032 | 0.051* | 0.741 (3) |
H30C | 0.359037 | 0.271734 | −0.041369 | 0.051* | 0.741 (3) |
C28B | 0.3593 (6) | 0.1647 (7) | 0.0920 (2) | 0.0265 (7) | 0.259 (3) |
H28D | 0.413099 | 0.187343 | 0.117225 | 0.040* | 0.259 (3) |
H28E | 0.355170 | 0.104464 | 0.102665 | 0.040* | 0.259 (3) |
H28F | 0.314665 | 0.196938 | 0.101854 | 0.040* | 0.259 (3) |
C29B | 0.4315 (4) | 0.1327 (6) | 0.0137 (5) | 0.0284 (8) | 0.259 (3) |
H29D | 0.436230 | 0.143696 | −0.029349 | 0.043* | 0.259 (3) |
H29E | 0.430288 | 0.071050 | 0.020722 | 0.043* | 0.259 (3) |
H29F | 0.479305 | 0.157661 | 0.045780 | 0.043* | 0.259 (3) |
C30B | 0.3625 (7) | 0.2680 (3) | 0.0065 (5) | 0.0341 (9) | 0.259 (3) |
H30D | 0.362193 | 0.274944 | −0.038218 | 0.051* | 0.259 (3) |
H30E | 0.415471 | 0.288303 | 0.035032 | 0.051* | 0.259 (3) |
H30F | 0.316975 | 0.301170 | 0.014199 | 0.051* | 0.259 (3) |
O3A | 0.21528 (10) | 0.39920 (10) | 0.08075 (8) | 0.0204 (4) | |
C31A | 0.22131 (17) | 0.47038 (15) | 0.12539 (12) | 0.0254 (6) | |
H31A | 0.272203 | 0.465192 | 0.162049 | 0.030* | |
H31B | 0.172627 | 0.471146 | 0.142119 | 0.030* | |
C32A | 0.22412 (17) | 0.55161 (15) | 0.08740 (12) | 0.0252 (6) | |
H32A | 0.281599 | 0.573289 | 0.096614 | 0.030* | |
H32B | 0.188751 | 0.596714 | 0.097496 | 0.030* | |
C33A | 0.19046 (17) | 0.52283 (16) | 0.01743 (12) | 0.0276 (6) | |
H33A | 0.129032 | 0.523285 | 0.002905 | 0.033* | |
H33B | 0.211663 | 0.559228 | −0.011447 | 0.033* | |
C34A | 0.22418 (18) | 0.43306 (16) | 0.02059 (12) | 0.0278 (6) | |
H34A | 0.191799 | 0.398803 | −0.016430 | 0.033* | |
H34B | 0.283127 | 0.433435 | 0.021086 | 0.033* | |
O4A | 0.06468 (10) | 0.32664 (11) | 0.09549 (8) | 0.0223 (4) | |
C35A | 0.00794 (16) | 0.38130 (18) | 0.04862 (13) | 0.0294 (6) | |
H35A | 0.013287 | 0.370900 | 0.005186 | 0.035* | |
H35B | 0.020174 | 0.442112 | 0.059623 | 0.035* | |
C36A | −0.07942 (16) | 0.3588 (2) | 0.05082 (14) | 0.0354 (7) | |
H36A | −0.112361 | 0.333430 | 0.009674 | 0.042* | |
H36B | −0.108563 | 0.410156 | 0.059604 | 0.042* | |
C37A | −0.06624 (17) | 0.2943 (2) | 0.10549 (14) | 0.0395 (7) | |
H37A | −0.104540 | 0.305157 | 0.131510 | 0.047* | |
H37B | −0.074344 | 0.235172 | 0.088860 | 0.047* | |
C38A | 0.02379 (16) | 0.3098 (2) | 0.14453 (13) | 0.0309 (6) | |
H38A | 0.028414 | 0.359261 | 0.173569 | 0.037* | |
H38B | 0.047659 | 0.258875 | 0.170227 | 0.037* | |
Mg2 | 0.48928 (5) | 0.78096 (5) | 0.24224 (3) | 0.01475 (17) | |
O1C | 0.46410 (10) | 0.71592 (10) | 0.16788 (7) | 0.0176 (3) | |
C1C | 0.44362 (14) | 0.66282 (15) | 0.11796 (11) | 0.0163 (5) | |
C2C | 0.39177 (14) | 0.69130 (14) | 0.05679 (11) | 0.0159 (5) | |
C3C | 0.37384 (15) | 0.63517 (15) | 0.00495 (11) | 0.0203 (5) | |
H3G | 0.339640 | 0.654603 | −0.035416 | 0.024* | |
C4C | 0.40371 (15) | 0.55210 (15) | 0.00962 (11) | 0.0208 (5) | |
C5C | 0.45252 (15) | 0.52463 (15) | 0.06924 (11) | 0.0217 (5) | |
H5G | 0.472451 | 0.467613 | 0.073329 | 0.026* | |
C6C | 0.47381 (15) | 0.57710 (15) | 0.12375 (11) | 0.0194 (5) | |
C7C | 0.35692 (15) | 0.78313 (15) | 0.04690 (11) | 0.0196 (5) | |
C8C | 0.42852 (17) | 0.84818 (16) | 0.06002 (13) | 0.0283 (6) | |
H8G | 0.405763 | 0.906143 | 0.055018 | 0.042* | |
H8H | 0.460480 | 0.839128 | 0.029519 | 0.042* | |
H8I | 0.464843 | 0.840627 | 0.103876 | 0.042* | |
C9C | 0.30162 (15) | 0.79980 (16) | 0.09097 (12) | 0.0238 (5) | |
H9H | 0.279878 | 0.858120 | 0.084301 | 0.036* | |
H9I | 0.334519 | 0.792613 | 0.135860 | 0.036* | |
H9J | 0.255344 | 0.759251 | 0.080735 | 0.036* | |
C10C | 0.30240 (17) | 0.79911 (18) | −0.02220 (12) | 0.0314 (6) | |
H10G | 0.280329 | 0.857319 | −0.025738 | 0.047* | |
H10H | 0.256343 | 0.758303 | −0.032978 | 0.047* | |
H10I | 0.335803 | 0.791893 | −0.051894 | 0.047* | |
C11C | 0.38602 (16) | 0.49366 (16) | −0.04824 (11) | 0.0251 (6) | |
H11G | 0.327366 | 0.498243 | −0.072873 | 0.038* | |
H11H | 0.398563 | 0.434634 | −0.033868 | 0.038* | |
H11I | 0.420697 | 0.510308 | −0.075371 | 0.038* | |
C12C | 0.53072 (17) | 0.54106 (17) | 0.18729 (12) | 0.0275 (6) | |
C13C | 0.5520 (2) | 0.44641 (19) | 0.18130 (14) | 0.0479 (9) | |
H13G | 0.500642 | 0.412949 | 0.168149 | 0.072* | |
H13H | 0.586901 | 0.425656 | 0.222826 | 0.072* | |
H13I | 0.581861 | 0.440423 | 0.149106 | 0.072* | |
C14C | 0.61309 (16) | 0.5913 (2) | 0.20685 (12) | 0.0346 (7) | |
H14G | 0.638984 | 0.588816 | 0.172034 | 0.052* | |
H14H | 0.650543 | 0.566075 | 0.245734 | 0.052* | |
H14I | 0.602021 | 0.650873 | 0.215211 | 0.052* | |
C15C | 0.48823 (18) | 0.54488 (16) | 0.24100 (12) | 0.0305 (6) | |
H15G | 0.437704 | 0.510105 | 0.228893 | 0.046* | |
H15H | 0.473783 | 0.604116 | 0.247338 | 0.046* | |
H15I | 0.526164 | 0.522854 | 0.280932 | 0.046* | |
O2C | 0.47794 (9) | 0.73893 (10) | 0.31926 (7) | 0.0168 (3) | |
C16C | 0.47035 (14) | 0.67951 (14) | 0.36146 (10) | 0.0150 (5) | |
C17C | 0.39140 (14) | 0.64271 (14) | 0.35805 (10) | 0.0164 (5) | |
C18C | 0.38813 (15) | 0.57683 (15) | 0.40066 (11) | 0.0218 (5) | |
H18G | 0.335976 | 0.551144 | 0.397360 | 0.026* | |
C19C | 0.45755 (16) | 0.54732 (16) | 0.44750 (12) | 0.0250 (6) | |
C20C | 0.53330 (16) | 0.58659 (16) | 0.45229 (11) | 0.0236 (5) | |
H20G | 0.581132 | 0.567793 | 0.484673 | 0.028* | |
C21C | 0.54191 (14) | 0.65251 (15) | 0.41145 (10) | 0.0181 (5) | |
C22C | 0.30943 (13) | 0.67441 (13) | 0.31074 (10) | 0.0181 (5) | |
C23C | 0.23198 (16) | 0.63238 (19) | 0.32136 (14) | 0.0266 (7) | 0.900 (3) |
H23G | 0.231738 | 0.641635 | 0.365790 | 0.040* | 0.900 (3) |
H23H | 0.232852 | 0.571025 | 0.313007 | 0.040* | 0.900 (3) |
H23I | 0.182027 | 0.657717 | 0.292056 | 0.040* | 0.900 (3) |
C24C | 0.29958 (18) | 0.77083 (16) | 0.31950 (15) | 0.0292 (7) | 0.900 (3) |
H24G | 0.299002 | 0.782245 | 0.363597 | 0.044* | 0.900 (3) |
H24H | 0.247358 | 0.790418 | 0.289490 | 0.044* | 0.900 (3) |
H24I | 0.346098 | 0.801241 | 0.311012 | 0.044* | 0.900 (3) |
C25C | 0.30562 (17) | 0.6559 (2) | 0.24079 (11) | 0.0272 (7) | 0.900 (3) |
H25G | 0.253017 | 0.677040 | 0.212290 | 0.041* | 0.900 (3) |
H25H | 0.309492 | 0.594198 | 0.234846 | 0.041* | 0.900 (3) |
H25I | 0.351911 | 0.684462 | 0.230571 | 0.041* | 0.900 (3) |
C23D | 0.2645 (14) | 0.7197 (15) | 0.3537 (10) | 0.0266 (7) | 0.100 (3) |
H23J | 0.249378 | 0.777570 | 0.337591 | 0.040* | 0.100 (3) |
H23K | 0.301363 | 0.722441 | 0.397716 | 0.040* | 0.100 (3) |
H23L | 0.214284 | 0.687793 | 0.353078 | 0.040* | 0.100 (3) |
C24D | 0.3147 (16) | 0.7228 (15) | 0.2507 (8) | 0.0292 (7) | 0.100 (3) |
H24J | 0.258750 | 0.730359 | 0.221260 | 0.044* | 0.100 (3) |
H24K | 0.348517 | 0.690161 | 0.229254 | 0.044* | 0.100 (3) |
H24L | 0.340108 | 0.778799 | 0.263247 | 0.044* | 0.100 (3) |
C25D | 0.2602 (14) | 0.5948 (10) | 0.2804 (11) | 0.0272 (7) | 0.100 (3) |
H25J | 0.217462 | 0.610907 | 0.240919 | 0.041* | 0.100 (3) |
H25K | 0.233742 | 0.569474 | 0.310630 | 0.041* | 0.100 (3) |
H25L | 0.297900 | 0.553119 | 0.270281 | 0.041* | 0.100 (3) |
C26C | 0.45155 (19) | 0.47610 (19) | 0.49314 (13) | 0.0368 (7) | |
H26G | 0.398358 | 0.446515 | 0.476433 | 0.055* | |
H26H | 0.455331 | 0.500201 | 0.535398 | 0.055* | |
H26I | 0.497071 | 0.435616 | 0.497039 | 0.055* | |
C27C | 0.62675 (15) | 0.69677 (16) | 0.42256 (11) | 0.0199 (5) | |
C28C | 0.69326 (16) | 0.6616 (2) | 0.48195 (12) | 0.0328 (7) | |
H28G | 0.745144 | 0.693278 | 0.488076 | 0.049* | |
H28H | 0.702785 | 0.601060 | 0.475412 | 0.049* | |
H28I | 0.674039 | 0.668167 | 0.520029 | 0.049* | |
C29C | 0.61635 (16) | 0.79185 (17) | 0.43533 (13) | 0.0302 (6) | |
H29G | 0.669418 | 0.821258 | 0.441395 | 0.045* | |
H29H | 0.598521 | 0.798132 | 0.474075 | 0.045* | |
H29I | 0.574485 | 0.816834 | 0.398669 | 0.045* | |
C30C | 0.66154 (15) | 0.68227 (18) | 0.36560 (11) | 0.0259 (6) | |
H30G | 0.714853 | 0.711801 | 0.373547 | 0.039* | |
H30H | 0.622403 | 0.704716 | 0.326371 | 0.039* | |
H30I | 0.669553 | 0.621051 | 0.360544 | 0.039* | |
O3C | 0.44741 (10) | 0.90238 (10) | 0.24898 (8) | 0.0208 (4) | |
C31C | 0.44378 (17) | 0.97125 (15) | 0.20274 (12) | 0.0259 (6) | |
H31G | 0.394523 | 0.964495 | 0.164923 | 0.031* | |
H31H | 0.494142 | 0.970927 | 0.188081 | 0.031* | |
C32C | 0.43824 (16) | 1.05433 (16) | 0.23796 (13) | 0.0284 (6) | |
H32G | 0.380208 | 1.074749 | 0.227461 | 0.034* | |
H32H | 0.472967 | 1.099401 | 0.227007 | 0.034* | |
C33C | 0.47121 (16) | 1.02920 (16) | 0.30870 (13) | 0.0286 (6) | |
H33G | 0.532628 | 1.029831 | 0.323604 | 0.034* | |
H33H | 0.449521 | 1.067349 | 0.336267 | 0.034* | |
C34C | 0.43757 (17) | 0.93968 (16) | 0.30778 (12) | 0.0259 (6) | |
H34G | 0.469546 | 0.907159 | 0.345937 | 0.031* | |
H34H | 0.378439 | 0.940656 | 0.306751 | 0.031* | |
O4C | 0.60087 (10) | 0.83053 (11) | 0.23673 (8) | 0.0224 (4) | |
C35C | 0.63864 (16) | 0.8176 (2) | 0.18536 (13) | 0.0319 (7) | |
H35G | 0.631805 | 0.868559 | 0.157454 | 0.038* | |
H35H | 0.614449 | 0.767490 | 0.158840 | 0.038* | |
C36C | 0.72996 (18) | 0.8026 (2) | 0.22180 (15) | 0.0446 (8) | |
H36G | 0.739823 | 0.742552 | 0.235911 | 0.053* | |
H36H | 0.766309 | 0.817193 | 0.194897 | 0.053* | |
C37C | 0.74501 (17) | 0.8625 (2) | 0.27908 (14) | 0.0372 (7) | |
H37G | 0.775005 | 0.914323 | 0.272350 | 0.045* | |
H37H | 0.777874 | 0.833832 | 0.318864 | 0.045* | |
C38C | 0.65845 (16) | 0.88518 (18) | 0.28313 (13) | 0.0290 (6) | |
H38G | 0.654455 | 0.874530 | 0.326919 | 0.035* | |
H38H | 0.646008 | 0.946030 | 0.272419 | 0.035* | |
Mg3 | 0.84127 (5) | 0.26654 (5) | 0.42775 (3) | 0.01572 (19) | |
O1E | 0.84189 (10) | 0.22858 (10) | 0.34672 (7) | 0.0174 (3) | |
C1E | 0.85372 (14) | 0.17093 (14) | 0.30520 (10) | 0.0144 (4) | |
C2E | 0.93401 (14) | 0.13763 (14) | 0.30924 (10) | 0.0161 (5) | |
C3E | 0.94041 (15) | 0.07375 (15) | 0.26562 (11) | 0.0196 (5) | |
H3M | 0.993735 | 0.050991 | 0.268852 | 0.023* | |
C4E | 0.87273 (16) | 0.04224 (16) | 0.21804 (11) | 0.0223 (5) | |
C5E | 0.79523 (15) | 0.07789 (15) | 0.21307 (11) | 0.0206 (5) | |
H5M | 0.748367 | 0.057998 | 0.180258 | 0.025* | |
C6E | 0.78389 (14) | 0.14151 (14) | 0.25435 (10) | 0.0167 (5) | |
C7E | 1.01802 (14) | 0.16896 (15) | 0.35449 (11) | 0.0177 (5) | |
C8E | 1.06339 (18) | 0.21803 (19) | 0.31366 (14) | 0.0345 (7) | |
H8M | 1.116508 | 0.239275 | 0.341317 | 0.052* | |
H8N | 1.029152 | 0.266223 | 0.292562 | 0.052* | |
H8O | 1.073427 | 0.179861 | 0.281087 | 0.052* | |
C9E | 1.01425 (16) | 0.22701 (19) | 0.41014 (13) | 0.0314 (6) | |
H9M | 1.070720 | 0.241981 | 0.435626 | 0.047* | |
H9N | 0.986078 | 0.197097 | 0.437336 | 0.047* | |
H9O | 0.983550 | 0.279081 | 0.393051 | 0.047* | |
C10E | 1.07265 (16) | 0.09300 (17) | 0.38563 (13) | 0.0299 (6) | |
H10M | 1.123870 | 0.114087 | 0.416091 | 0.045* | |
H10N | 1.086349 | 0.059101 | 0.352319 | 0.045* | |
H10O | 1.042555 | 0.057378 | 0.408357 | 0.045* | |
C11E | 0.88206 (17) | −0.02746 (18) | 0.17243 (12) | 0.0301 (6) | |
H11M | 0.933153 | −0.059543 | 0.191831 | 0.045* | |
H11N | 0.884715 | −0.001827 | 0.132056 | 0.045* | |
H11O | 0.834343 | −0.066087 | 0.163927 | 0.045* | |
C12E | 0.69729 (14) | 0.18177 (15) | 0.24325 (11) | 0.0195 (5) | |
C13E | 0.63240 (15) | 0.14472 (18) | 0.18378 (11) | 0.0280 (6) | |
H13M | 0.579020 | 0.173350 | 0.178066 | 0.042* | |
H13N | 0.626031 | 0.083457 | 0.189906 | 0.042* | |
H13O | 0.650972 | 0.153859 | 0.145647 | 0.042* | |
C14E | 0.66347 (15) | 0.16605 (18) | 0.30041 (11) | 0.0262 (6) | |
H14M | 0.701295 | 0.191144 | 0.339175 | 0.039* | |
H14N | 0.658921 | 0.104535 | 0.306631 | 0.039* | |
H14O | 0.608590 | 0.192403 | 0.291953 | 0.039* | |
C15E | 0.70275 (17) | 0.27782 (17) | 0.23043 (13) | 0.0323 (6) | |
H15M | 0.742848 | 0.304564 | 0.267271 | 0.048* | |
H15N | 0.648102 | 0.304032 | 0.223909 | 0.048* | |
H15O | 0.720762 | 0.286014 | 0.191933 | 0.048* | |
O2E | 0.87487 (10) | 0.20255 (10) | 0.50252 (7) | 0.0193 (4) | |
C16E | 0.89840 (14) | 0.14983 (14) | 0.55264 (10) | 0.0156 (5) | |
C17E | 0.94776 (14) | 0.18083 (14) | 0.61378 (11) | 0.0164 (5) | |
C18E | 0.96889 (14) | 0.12492 (15) | 0.66584 (11) | 0.0180 (5) | |
H18M | 1.002005 | 0.145701 | 0.706138 | 0.022* | |
C19E | 0.94358 (14) | 0.04003 (15) | 0.66137 (11) | 0.0180 (5) | |
C20E | 0.89729 (14) | 0.01044 (15) | 0.60160 (11) | 0.0178 (5) | |
H20M | 0.879765 | −0.047409 | 0.597842 | 0.021* | |
C21E | 0.87520 (14) | 0.06160 (15) | 0.54666 (11) | 0.0174 (5) | |
C22E | 0.97575 (15) | 0.27471 (15) | 0.62351 (11) | 0.0195 (5) | |
C23E | 0.89988 (17) | 0.33385 (16) | 0.61012 (13) | 0.0284 (6) | |
H23M | 0.868339 | 0.321102 | 0.640350 | 0.043* | |
H23N | 0.864511 | 0.324800 | 0.566137 | 0.043* | |
H23O | 0.918411 | 0.393368 | 0.615320 | 0.043* | |
C24E | 1.03031 (16) | 0.29726 (16) | 0.58007 (12) | 0.0252 (5) | |
H24M | 1.049302 | 0.356433 | 0.587889 | 0.038* | |
H24N | 0.997910 | 0.290598 | 0.534999 | 0.038* | |
H24O | 1.078435 | 0.259080 | 0.589671 | 0.038* | |
C25E | 1.02830 (18) | 0.29358 (17) | 0.69287 (12) | 0.0309 (6) | |
H25M | 0.995160 | 0.282597 | 0.722269 | 0.046* | |
H25N | 1.045773 | 0.353446 | 0.696339 | 0.046* | |
H25O | 1.077395 | 0.256692 | 0.704097 | 0.046* | |
C26E | 0.96306 (16) | −0.01719 (16) | 0.71948 (11) | 0.0250 (6) | |
H26M | 0.950470 | −0.076443 | 0.705770 | 0.037* | |
H26N | 0.929362 | −0.000176 | 0.747263 | 0.037* | |
H26O | 1.022022 | −0.012133 | 0.743179 | 0.037* | |
C27E | 0.82595 (15) | 0.02167 (16) | 0.48212 (11) | 0.0227 (5) | |
C28E | 0.81384 (19) | −0.07489 (17) | 0.48802 (12) | 0.0344 (7) | |
H28M | 0.782310 | −0.085375 | 0.518624 | 0.052* | |
H28N | 0.868140 | −0.102739 | 0.503210 | 0.052* | |
H28O | 0.783366 | −0.098090 | 0.445985 | 0.052* | |
C29E | 0.87288 (17) | 0.03319 (16) | 0.43195 (11) | 0.0254 (6) | |
H29M | 0.881830 | 0.094098 | 0.426343 | 0.038* | |
H29N | 0.840185 | 0.008758 | 0.390972 | 0.038* | |
H29O | 0.926583 | 0.004061 | 0.446509 | 0.038* | |
C30E | 0.73893 (16) | 0.0624 (2) | 0.45858 (13) | 0.0353 (7) | |
H30M | 0.710516 | 0.055972 | 0.491673 | 0.053* | |
H30N | 0.706663 | 0.033964 | 0.419136 | 0.053* | |
H30O | 0.744343 | 0.123149 | 0.449982 | 0.053* | |
O3E | 0.72870 (10) | 0.30804 (12) | 0.43645 (8) | 0.0267 (4) | |
C31E | 0.69061 (17) | 0.2868 (2) | 0.48615 (14) | 0.0447 (8) | |
H31M | 0.698848 | 0.333025 | 0.518373 | 0.054* | 0.809 (6) |
H31N | 0.713461 | 0.233028 | 0.508047 | 0.054* | 0.809 (6) |
H31P | 0.726779 | 0.305021 | 0.528618 | 0.054* | 0.191 (6) |
H31Q | 0.681833 | 0.224472 | 0.487236 | 0.054* | 0.191 (6) |
C32E | 0.60041 (19) | 0.2772 (3) | 0.44951 (19) | 0.0518 (13) | 0.809 (6) |
H32M | 0.564641 | 0.286217 | 0.477814 | 0.062* | 0.809 (6) |
H32N | 0.589055 | 0.219956 | 0.429683 | 0.062* | 0.809 (6) |
C32F | 0.6086 (7) | 0.3330 (12) | 0.4705 (3) | 0.0518 (13) | 0.191 (6) |
H32P | 0.614213 | 0.388267 | 0.493401 | 0.062* | 0.191 (6) |
H32Q | 0.566099 | 0.298102 | 0.482031 | 0.062* | 0.191 (6) |
C33E | 0.58647 (19) | 0.3462 (3) | 0.39872 (17) | 0.0567 (10) | |
H33M | 0.549235 | 0.325667 | 0.357354 | 0.068* | 0.809 (6) |
H33N | 0.561549 | 0.397554 | 0.412111 | 0.068* | 0.809 (6) |
H33P | 0.562664 | 0.294108 | 0.374721 | 0.068* | 0.191 (6) |
H33Q | 0.547602 | 0.394513 | 0.384336 | 0.068* | 0.191 (6) |
C34E | 0.67171 (16) | 0.36607 (19) | 0.39269 (14) | 0.0344 (7) | |
H34M | 0.673140 | 0.356814 | 0.348077 | 0.041* | |
H34N | 0.686864 | 0.426089 | 0.404695 | 0.041* | |
O4E | 0.87436 (11) | 0.39055 (10) | 0.41964 (8) | 0.0211 (4) | |
C35E | 0.88202 (18) | 0.42680 (16) | 0.35987 (13) | 0.0282 (6) | |
H35M | 0.848767 | 0.393951 | 0.322356 | 0.034* | |
H35N | 0.940658 | 0.427443 | 0.359561 | 0.034* | |
C36E | 0.84882 (17) | 0.51645 (17) | 0.35929 (13) | 0.0307 (6) | |
H36M | 0.787393 | 0.517206 | 0.345485 | 0.037* | |
H36N | 0.869488 | 0.554238 | 0.330910 | 0.037* | |
C37E | 0.88378 (17) | 0.54225 (16) | 0.42958 (13) | 0.0290 (6) | |
H37M | 0.941683 | 0.562697 | 0.438888 | 0.035* | |
H37N | 0.849637 | 0.587506 | 0.441030 | 0.035* | |
C38E | 0.87957 (17) | 0.45984 (16) | 0.46561 (12) | 0.0262 (6) | |
H38M | 0.929753 | 0.453406 | 0.502720 | 0.031* | |
H38N | 0.830143 | 0.459822 | 0.481454 | 0.031* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mg1 | 0.0163 (4) | 0.0144 (4) | 0.0133 (4) | −0.0007 (3) | 0.0047 (3) | −0.0021 (3) |
O1A | 0.0231 (9) | 0.0186 (8) | 0.0145 (8) | −0.0029 (7) | 0.0060 (7) | 0.0003 (7) |
C1A | 0.0142 (11) | 0.0172 (11) | 0.0142 (11) | −0.0007 (9) | 0.0062 (8) | 0.0001 (9) |
C2A | 0.0192 (12) | 0.0179 (11) | 0.0156 (12) | −0.0044 (10) | 0.0057 (9) | −0.0012 (9) |
C3A | 0.0205 (12) | 0.0155 (11) | 0.0186 (12) | −0.0015 (10) | 0.0075 (9) | −0.0003 (9) |
C4A | 0.0193 (12) | 0.0168 (11) | 0.0178 (12) | 0.0017 (9) | 0.0078 (9) | 0.0021 (9) |
C5A | 0.0185 (12) | 0.0206 (12) | 0.0161 (12) | −0.0011 (10) | 0.0044 (9) | −0.0027 (9) |
C6A | 0.0151 (11) | 0.0167 (11) | 0.0174 (11) | −0.0027 (9) | 0.0064 (9) | −0.0030 (9) |
C7A | 0.0386 (15) | 0.0224 (13) | 0.0155 (12) | −0.0160 (12) | 0.0034 (11) | −0.0018 (10) |
C8A | 0.0300 (15) | 0.0477 (18) | 0.0248 (15) | −0.0187 (14) | −0.0043 (12) | 0.0025 (13) |
C9A | 0.072 (2) | 0.0289 (15) | 0.0199 (14) | −0.0302 (16) | 0.0069 (14) | −0.0047 (12) |
C10A | 0.063 (2) | 0.0168 (12) | 0.0202 (13) | −0.0100 (13) | 0.0175 (13) | −0.0054 (10) |
C11A | 0.0309 (14) | 0.0219 (12) | 0.0159 (12) | 0.0004 (11) | 0.0048 (10) | 0.0027 (10) |
C12A | 0.0204 (12) | 0.0177 (11) | 0.0185 (12) | −0.0044 (10) | 0.0051 (9) | −0.0043 (10) |
C13A | 0.0382 (16) | 0.0247 (14) | 0.0201 (13) | −0.0099 (12) | 0.0001 (11) | −0.0071 (11) |
C14A | 0.0320 (14) | 0.0187 (12) | 0.0251 (14) | 0.0005 (11) | 0.0113 (11) | −0.0041 (10) |
C15A | 0.0240 (13) | 0.0237 (13) | 0.0281 (14) | −0.0102 (11) | 0.0096 (11) | −0.0037 (11) |
O2A | 0.0236 (8) | 0.0154 (8) | 0.0148 (8) | 0.0032 (7) | 0.0059 (7) | −0.0023 (6) |
C16A | 0.0210 (11) | 0.0118 (10) | 0.0104 (10) | 0.0004 (9) | 0.0055 (9) | 0.0006 (8) |
C17A | 0.0210 (12) | 0.0141 (11) | 0.0133 (11) | 0.0005 (9) | 0.0053 (9) | 0.0018 (9) |
C18A | 0.0220 (12) | 0.0171 (11) | 0.0161 (12) | −0.0012 (10) | 0.0047 (9) | −0.0021 (9) |
C19A | 0.0257 (13) | 0.0191 (12) | 0.0175 (12) | 0.0021 (10) | 0.0068 (10) | −0.0044 (10) |
C20A | 0.0220 (12) | 0.0159 (11) | 0.0192 (12) | 0.0028 (10) | 0.0082 (10) | −0.0009 (9) |
C21A | 0.0203 (12) | 0.0146 (10) | 0.0130 (11) | −0.0004 (9) | 0.0047 (9) | 0.0002 (9) |
C22A | 0.0194 (12) | 0.0209 (12) | 0.0150 (11) | 0.0037 (10) | 0.0039 (9) | −0.0002 (9) |
C23A | 0.0223 (13) | 0.0343 (14) | 0.0201 (13) | −0.0018 (11) | 0.0070 (10) | −0.0060 (11) |
C24A | 0.0213 (13) | 0.0404 (16) | 0.0172 (12) | 0.0031 (12) | 0.0018 (10) | −0.0044 (11) |
C25A | 0.0315 (14) | 0.0246 (13) | 0.0267 (14) | 0.0101 (12) | 0.0056 (11) | 0.0064 (11) |
C26A | 0.0333 (15) | 0.0218 (13) | 0.0276 (14) | 0.0015 (12) | 0.0102 (11) | −0.0107 (11) |
C27A | 0.0157 (11) | 0.0193 (11) | 0.0170 (11) | 0.0011 (10) | 0.0063 (9) | 0.0007 (9) |
C28A | 0.0154 (15) | 0.0333 (18) | 0.0287 (18) | −0.0028 (15) | 0.0034 (13) | −0.0138 (15) |
C29A | 0.0207 (17) | 0.0288 (18) | 0.031 (2) | 0.0071 (14) | −0.0002 (14) | −0.0033 (14) |
C30A | 0.038 (2) | 0.035 (2) | 0.032 (2) | −0.0128 (18) | 0.0141 (15) | 0.0017 (16) |
C28B | 0.0154 (15) | 0.0333 (18) | 0.0287 (18) | −0.0028 (15) | 0.0034 (13) | −0.0138 (15) |
C29B | 0.0207 (17) | 0.0288 (18) | 0.031 (2) | 0.0071 (14) | −0.0002 (14) | −0.0033 (14) |
C30B | 0.038 (2) | 0.035 (2) | 0.032 (2) | −0.0128 (18) | 0.0141 (15) | 0.0017 (16) |
O3A | 0.0289 (9) | 0.0150 (8) | 0.0187 (9) | −0.0016 (7) | 0.0092 (7) | −0.0019 (7) |
C31A | 0.0355 (15) | 0.0159 (12) | 0.0240 (13) | −0.0029 (11) | 0.0074 (11) | −0.0055 (10) |
C32A | 0.0302 (14) | 0.0160 (12) | 0.0295 (14) | 0.0001 (11) | 0.0086 (11) | −0.0002 (10) |
C33A | 0.0329 (14) | 0.0229 (13) | 0.0254 (14) | −0.0028 (12) | 0.0058 (11) | 0.0051 (11) |
C34A | 0.0431 (16) | 0.0208 (13) | 0.0239 (14) | −0.0046 (12) | 0.0167 (12) | −0.0014 (11) |
O4A | 0.0182 (9) | 0.0284 (9) | 0.0210 (9) | 0.0027 (8) | 0.0067 (7) | −0.0026 (7) |
C35A | 0.0244 (14) | 0.0282 (14) | 0.0339 (15) | 0.0068 (12) | 0.0059 (11) | −0.0007 (12) |
C36A | 0.0213 (14) | 0.0423 (17) | 0.0407 (17) | 0.0061 (13) | 0.0062 (12) | −0.0097 (14) |
C37A | 0.0225 (14) | 0.054 (2) | 0.0453 (18) | 0.0014 (14) | 0.0158 (13) | −0.0006 (16) |
C38A | 0.0269 (14) | 0.0444 (17) | 0.0262 (14) | 0.0024 (13) | 0.0152 (12) | −0.0066 (12) |
Mg2 | 0.0160 (4) | 0.0149 (4) | 0.0136 (4) | 0.0004 (3) | 0.0046 (3) | 0.0020 (3) |
O1C | 0.0218 (8) | 0.0174 (8) | 0.0141 (8) | 0.0033 (7) | 0.0059 (7) | −0.0006 (6) |
C1C | 0.0171 (11) | 0.0169 (11) | 0.0170 (11) | 0.0024 (9) | 0.0081 (9) | 0.0004 (9) |
C2C | 0.0163 (11) | 0.0164 (11) | 0.0162 (11) | 0.0037 (9) | 0.0066 (9) | 0.0042 (9) |
C3C | 0.0208 (12) | 0.0235 (12) | 0.0155 (12) | 0.0036 (10) | 0.0038 (10) | 0.0001 (10) |
C4C | 0.0244 (13) | 0.0217 (12) | 0.0172 (12) | 0.0018 (10) | 0.0079 (10) | −0.0022 (10) |
C5C | 0.0278 (13) | 0.0185 (12) | 0.0200 (12) | 0.0093 (11) | 0.0088 (10) | 0.0008 (10) |
C6C | 0.0235 (13) | 0.0204 (12) | 0.0141 (12) | 0.0068 (10) | 0.0052 (10) | 0.0016 (9) |
C7C | 0.0220 (12) | 0.0171 (11) | 0.0195 (12) | 0.0062 (10) | 0.0058 (10) | 0.0035 (10) |
C8C | 0.0334 (15) | 0.0217 (13) | 0.0307 (15) | −0.0022 (11) | 0.0109 (12) | 0.0070 (11) |
C9C | 0.0212 (12) | 0.0219 (12) | 0.0291 (14) | 0.0095 (10) | 0.0087 (10) | 0.0036 (11) |
C10C | 0.0378 (16) | 0.0277 (14) | 0.0232 (14) | 0.0118 (12) | 0.0005 (12) | 0.0052 (11) |
C11C | 0.0330 (14) | 0.0251 (13) | 0.0171 (12) | 0.0035 (11) | 0.0070 (11) | −0.0025 (10) |
C12C | 0.0412 (16) | 0.0239 (13) | 0.0150 (12) | 0.0166 (12) | 0.0044 (11) | 0.0008 (10) |
C13C | 0.079 (2) | 0.0334 (16) | 0.0237 (15) | 0.0370 (17) | 0.0035 (15) | 0.0028 (12) |
C14C | 0.0288 (15) | 0.0495 (18) | 0.0204 (14) | 0.0196 (14) | −0.0008 (11) | −0.0010 (12) |
C15C | 0.0528 (18) | 0.0199 (13) | 0.0189 (13) | 0.0074 (13) | 0.0109 (12) | 0.0048 (10) |
O2C | 0.0201 (8) | 0.0163 (8) | 0.0142 (8) | −0.0024 (7) | 0.0054 (6) | 0.0022 (6) |
C16C | 0.0197 (11) | 0.0140 (11) | 0.0135 (11) | −0.0003 (9) | 0.0080 (9) | −0.0012 (9) |
C17C | 0.0194 (12) | 0.0174 (11) | 0.0133 (11) | −0.0017 (9) | 0.0060 (9) | −0.0015 (9) |
C18C | 0.0244 (13) | 0.0203 (12) | 0.0232 (13) | −0.0039 (10) | 0.0108 (10) | 0.0024 (10) |
C19C | 0.0321 (14) | 0.0231 (13) | 0.0206 (13) | 0.0009 (11) | 0.0092 (11) | 0.0068 (10) |
C20C | 0.0285 (14) | 0.0251 (13) | 0.0165 (12) | 0.0026 (11) | 0.0054 (10) | 0.0047 (10) |
C21C | 0.0218 (12) | 0.0210 (12) | 0.0119 (11) | −0.0014 (10) | 0.0054 (9) | −0.0019 (9) |
C22C | 0.0151 (11) | 0.0211 (12) | 0.0194 (12) | −0.0024 (10) | 0.0070 (9) | 0.0000 (10) |
C23C | 0.0206 (14) | 0.0304 (15) | 0.0314 (16) | −0.0042 (12) | 0.0118 (12) | 0.0024 (13) |
C24C | 0.0221 (15) | 0.0202 (15) | 0.0472 (19) | 0.0024 (12) | 0.0130 (13) | 0.0010 (13) |
C25C | 0.0186 (14) | 0.0451 (19) | 0.0170 (14) | −0.0049 (13) | 0.0037 (11) | −0.0015 (13) |
C23D | 0.0206 (14) | 0.0304 (15) | 0.0314 (16) | −0.0042 (12) | 0.0118 (12) | 0.0024 (13) |
C24D | 0.0221 (15) | 0.0202 (15) | 0.0472 (19) | 0.0024 (12) | 0.0130 (13) | 0.0010 (13) |
C25D | 0.0186 (14) | 0.0451 (19) | 0.0170 (14) | −0.0049 (13) | 0.0037 (11) | −0.0015 (13) |
C26C | 0.0446 (17) | 0.0333 (16) | 0.0351 (16) | 0.0011 (14) | 0.0158 (13) | 0.0197 (13) |
C27C | 0.0187 (12) | 0.0242 (13) | 0.0160 (12) | −0.0009 (10) | 0.0038 (9) | −0.0010 (10) |
C28C | 0.0246 (14) | 0.0518 (19) | 0.0180 (13) | −0.0016 (13) | −0.0002 (11) | 0.0039 (13) |
C29C | 0.0256 (14) | 0.0309 (15) | 0.0321 (15) | −0.0092 (12) | 0.0053 (11) | −0.0103 (12) |
C30C | 0.0209 (13) | 0.0372 (15) | 0.0201 (13) | 0.0038 (11) | 0.0066 (10) | 0.0046 (11) |
O3C | 0.0271 (9) | 0.0149 (8) | 0.0220 (9) | 0.0026 (7) | 0.0095 (7) | 0.0035 (7) |
C31C | 0.0333 (14) | 0.0165 (12) | 0.0267 (14) | 0.0040 (11) | 0.0069 (11) | 0.0058 (11) |
C32C | 0.0267 (14) | 0.0154 (12) | 0.0430 (17) | 0.0006 (11) | 0.0102 (12) | 0.0039 (11) |
C33C | 0.0273 (14) | 0.0226 (13) | 0.0350 (16) | −0.0017 (11) | 0.0077 (12) | −0.0075 (12) |
C34C | 0.0305 (14) | 0.0205 (13) | 0.0299 (14) | 0.0028 (11) | 0.0139 (12) | −0.0018 (11) |
O4C | 0.0183 (9) | 0.0273 (10) | 0.0224 (9) | −0.0031 (7) | 0.0070 (7) | 0.0015 (7) |
C35C | 0.0274 (15) | 0.0454 (17) | 0.0281 (15) | −0.0042 (13) | 0.0162 (12) | 0.0057 (13) |
C36C | 0.0245 (15) | 0.062 (2) | 0.051 (2) | −0.0040 (15) | 0.0172 (14) | −0.0055 (17) |
C37C | 0.0223 (14) | 0.0440 (18) | 0.0425 (18) | −0.0097 (13) | 0.0051 (12) | 0.0081 (14) |
C38C | 0.0239 (13) | 0.0276 (14) | 0.0327 (15) | −0.0061 (12) | 0.0039 (11) | −0.0024 (12) |
Mg3 | 0.0174 (4) | 0.0162 (5) | 0.0138 (4) | 0.0008 (3) | 0.0048 (3) | −0.0022 (3) |
O1E | 0.0210 (8) | 0.0173 (8) | 0.0146 (8) | 0.0032 (7) | 0.0064 (6) | −0.0023 (6) |
C1E | 0.0203 (11) | 0.0115 (10) | 0.0125 (11) | −0.0001 (9) | 0.0064 (9) | 0.0015 (9) |
C2E | 0.0207 (12) | 0.0146 (11) | 0.0135 (11) | 0.0014 (9) | 0.0059 (9) | 0.0013 (9) |
C3E | 0.0232 (12) | 0.0175 (11) | 0.0206 (12) | 0.0051 (10) | 0.0105 (10) | 0.0000 (9) |
C4E | 0.0308 (13) | 0.0200 (12) | 0.0174 (12) | 0.0016 (11) | 0.0090 (10) | −0.0055 (10) |
C5E | 0.0267 (13) | 0.0196 (12) | 0.0145 (12) | −0.0019 (10) | 0.0045 (10) | −0.0030 (9) |
C6E | 0.0202 (12) | 0.0151 (11) | 0.0142 (11) | 0.0013 (9) | 0.0044 (9) | 0.0026 (9) |
C7E | 0.0162 (11) | 0.0200 (11) | 0.0191 (12) | 0.0006 (10) | 0.0083 (9) | 0.0005 (10) |
C8E | 0.0380 (16) | 0.0314 (15) | 0.0385 (17) | −0.0094 (13) | 0.0184 (13) | 0.0030 (13) |
C9E | 0.0204 (13) | 0.0389 (16) | 0.0345 (16) | −0.0036 (12) | 0.0071 (11) | −0.0153 (13) |
C10E | 0.0247 (14) | 0.0313 (15) | 0.0311 (15) | 0.0036 (12) | 0.0041 (11) | 0.0021 (12) |
C11E | 0.0351 (15) | 0.0284 (14) | 0.0285 (14) | 0.0009 (12) | 0.0118 (12) | −0.0129 (12) |
C12E | 0.0187 (12) | 0.0219 (12) | 0.0150 (12) | 0.0044 (10) | 0.0004 (9) | −0.0007 (9) |
C13E | 0.0216 (13) | 0.0385 (16) | 0.0195 (13) | 0.0024 (12) | −0.0009 (10) | −0.0020 (11) |
C14E | 0.0198 (12) | 0.0375 (15) | 0.0217 (13) | −0.0027 (12) | 0.0065 (10) | −0.0059 (11) |
C15E | 0.0327 (15) | 0.0254 (14) | 0.0338 (15) | 0.0098 (12) | 0.0018 (12) | 0.0063 (12) |
O2E | 0.0230 (9) | 0.0190 (9) | 0.0155 (8) | −0.0005 (7) | 0.0049 (7) | 0.0022 (7) |
C16E | 0.0151 (11) | 0.0192 (12) | 0.0139 (11) | −0.0007 (9) | 0.0064 (9) | −0.0008 (9) |
C17E | 0.0173 (11) | 0.0169 (11) | 0.0167 (11) | −0.0027 (9) | 0.0077 (9) | −0.0024 (9) |
C18E | 0.0195 (12) | 0.0199 (12) | 0.0147 (11) | −0.0019 (10) | 0.0050 (9) | −0.0027 (9) |
C19E | 0.0212 (12) | 0.0184 (12) | 0.0156 (11) | −0.0003 (10) | 0.0073 (9) | 0.0018 (9) |
C20E | 0.0191 (12) | 0.0166 (11) | 0.0195 (12) | −0.0045 (9) | 0.0084 (9) | −0.0024 (9) |
C21E | 0.0166 (11) | 0.0218 (12) | 0.0152 (11) | −0.0051 (10) | 0.0068 (9) | −0.0030 (9) |
C22E | 0.0246 (13) | 0.0170 (12) | 0.0170 (12) | −0.0056 (10) | 0.0066 (10) | −0.0027 (9) |
C23E | 0.0401 (16) | 0.0205 (13) | 0.0270 (14) | 0.0022 (12) | 0.0135 (12) | −0.0046 (11) |
C24E | 0.0289 (14) | 0.0210 (12) | 0.0275 (14) | −0.0098 (11) | 0.0113 (11) | −0.0028 (11) |
C25E | 0.0431 (16) | 0.0251 (14) | 0.0218 (13) | −0.0150 (13) | 0.0051 (12) | −0.0068 (11) |
C26E | 0.0355 (15) | 0.0200 (13) | 0.0182 (12) | −0.0023 (11) | 0.0058 (11) | 0.0022 (10) |
C27E | 0.0253 (13) | 0.0251 (13) | 0.0169 (12) | −0.0113 (11) | 0.0050 (10) | −0.0034 (10) |
C28E | 0.0508 (18) | 0.0303 (15) | 0.0195 (14) | −0.0225 (14) | 0.0063 (12) | −0.0038 (11) |
C29E | 0.0407 (15) | 0.0201 (12) | 0.0173 (12) | −0.0096 (12) | 0.0115 (11) | −0.0064 (10) |
C30E | 0.0258 (14) | 0.0515 (19) | 0.0234 (14) | −0.0107 (14) | −0.0010 (11) | −0.0015 (13) |
O3E | 0.0194 (9) | 0.0345 (11) | 0.0272 (10) | 0.0056 (8) | 0.0083 (7) | −0.0022 (8) |
C31E | 0.0333 (16) | 0.068 (2) | 0.0414 (18) | 0.0104 (16) | 0.0241 (14) | 0.0014 (17) |
C32E | 0.0252 (19) | 0.058 (3) | 0.079 (3) | −0.005 (2) | 0.027 (2) | −0.010 (2) |
C32F | 0.0252 (19) | 0.058 (3) | 0.079 (3) | −0.005 (2) | 0.027 (2) | −0.010 (2) |
C33E | 0.0245 (17) | 0.078 (3) | 0.067 (3) | 0.0106 (17) | 0.0119 (16) | 0.002 (2) |
C34E | 0.0223 (14) | 0.0372 (16) | 0.0402 (17) | 0.0106 (13) | 0.0039 (12) | −0.0012 (14) |
O4E | 0.0290 (9) | 0.0155 (8) | 0.0197 (9) | −0.0007 (7) | 0.0084 (7) | −0.0026 (7) |
C35E | 0.0379 (16) | 0.0232 (13) | 0.0259 (14) | −0.0052 (12) | 0.0131 (12) | 0.0005 (11) |
C36E | 0.0282 (14) | 0.0267 (14) | 0.0343 (16) | −0.0018 (12) | 0.0045 (12) | 0.0076 (12) |
C37E | 0.0328 (15) | 0.0166 (12) | 0.0387 (16) | 0.0014 (11) | 0.0123 (12) | −0.0016 (11) |
C38E | 0.0330 (14) | 0.0198 (13) | 0.0245 (13) | −0.0004 (11) | 0.0066 (11) | −0.0063 (10) |
Mg1—O1A | 1.8575 (17) | C22C—C25D | 1.538 (4) |
Mg1—O2A | 1.8653 (16) | C22C—C23C | 1.538 (3) |
Mg1—O3A | 2.0438 (18) | C22C—C24C | 1.539 (3) |
Mg1—O4A | 2.0595 (18) | C23C—H23G | 0.9800 |
O1A—C1A | 1.331 (3) | C23C—H23H | 0.9800 |
C1A—C2A | 1.428 (3) | C23C—H23I | 0.9800 |
C1A—C6A | 1.440 (3) | C24C—H24G | 0.9800 |
C2A—C3A | 1.399 (3) | C24C—H24H | 0.9800 |
C2A—C7A | 1.541 (3) | C24C—H24I | 0.9800 |
C3A—C4A | 1.392 (3) | C25C—H25G | 0.9800 |
C3A—H3A | 0.9500 | C25C—H25H | 0.9800 |
C4A—C5A | 1.393 (3) | C25C—H25I | 0.9800 |
C4A—C11A | 1.510 (3) | C23D—H23J | 0.9800 |
C5A—C6A | 1.396 (3) | C23D—H23K | 0.9800 |
C5A—H5A | 0.9500 | C23D—H23L | 0.9800 |
C6A—C12A | 1.536 (3) | C24D—H24J | 0.9800 |
C7A—C8A | 1.540 (4) | C24D—H24K | 0.9800 |
C7A—C9A | 1.540 (4) | C24D—H24L | 0.9800 |
C7A—C10A | 1.542 (4) | C25D—H25J | 0.9800 |
C8A—H8A | 0.9800 | C25D—H25K | 0.9800 |
C8A—H8B | 0.9800 | C25D—H25L | 0.9800 |
C8A—H8C | 0.9800 | C26C—H26G | 0.9800 |
C9A—H9A | 0.9800 | C26C—H26H | 0.9800 |
C9A—H9B | 0.9800 | C26C—H26I | 0.9800 |
C9A—H9C | 0.9800 | C27C—C29C | 1.536 (4) |
C10A—H10A | 0.9800 | C27C—C30C | 1.536 (3) |
C10A—H10B | 0.9800 | C27C—C28C | 1.545 (3) |
C10A—H10C | 0.9800 | C28C—H28G | 0.9800 |
C11A—H11A | 0.9800 | C28C—H28H | 0.9800 |
C11A—H11B | 0.9800 | C28C—H28I | 0.9800 |
C11A—H11C | 0.9800 | C29C—H29G | 0.9800 |
C12A—C14A | 1.540 (3) | C29C—H29H | 0.9800 |
C12A—C15A | 1.541 (3) | C29C—H29I | 0.9800 |
C12A—C13A | 1.546 (3) | C30C—H30G | 0.9800 |
C13A—H13A | 0.9800 | C30C—H30H | 0.9800 |
C13A—H13B | 0.9800 | C30C—H30I | 0.9800 |
C13A—H13C | 0.9800 | O3C—C34C | 1.461 (3) |
C14A—H14A | 0.9800 | O3C—C31C | 1.466 (3) |
C14A—H14B | 0.9800 | C31C—C32C | 1.528 (3) |
C14A—H14C | 0.9800 | C31C—H31G | 0.9900 |
C15A—H15A | 0.9800 | C31C—H31H | 0.9900 |
C15A—H15B | 0.9800 | C32C—C33C | 1.530 (4) |
C15A—H15C | 0.9800 | C32C—H32G | 0.9900 |
O2A—C16A | 1.341 (3) | C32C—H32H | 0.9900 |
C16A—C21A | 1.427 (3) | C33C—C34C | 1.512 (4) |
C16A—C17A | 1.440 (3) | C33C—H33G | 0.9900 |
C17A—C18A | 1.389 (3) | C33C—H33H | 0.9900 |
C17A—C22A | 1.540 (3) | C34C—H34G | 0.9900 |
C18A—C19A | 1.395 (3) | C34C—H34H | 0.9900 |
C18A—H18A | 0.9500 | O4C—C35C | 1.454 (3) |
C19A—C20A | 1.391 (3) | O4C—C38C | 1.458 (3) |
C19A—C26A | 1.518 (3) | C35C—C36C | 1.530 (4) |
C20A—C21A | 1.407 (3) | C35C—H35G | 0.9900 |
C20A—H20A | 0.9500 | C35C—H35H | 0.9900 |
C21A—C27A | 1.548 (3) | C36C—C37C | 1.522 (4) |
C22A—C23A | 1.534 (3) | C36C—H36G | 0.9900 |
C22A—C25A | 1.539 (3) | C36C—H36H | 0.9900 |
C22A—C24A | 1.546 (3) | C37C—C38C | 1.528 (4) |
C23A—H23A | 0.9800 | C37C—H37G | 0.9900 |
C23A—H23B | 0.9800 | C37C—H37H | 0.9900 |
C23A—H23C | 0.9800 | C38C—H38G | 0.9900 |
C24A—H24A | 0.9800 | C38C—H38H | 0.9900 |
C24A—H24B | 0.9800 | Mg3—O2E | 1.8554 (17) |
C24A—H24C | 0.9800 | Mg3—O1E | 1.8660 (17) |
C25A—H25A | 0.9800 | Mg3—O4E | 2.0444 (18) |
C25A—H25B | 0.9800 | Mg3—O3E | 2.0653 (18) |
C25A—H25C | 0.9800 | O1E—C1E | 1.334 (3) |
C26A—H26A | 0.9800 | C1E—C2E | 1.429 (3) |
C26A—H26B | 0.9800 | C1E—C6E | 1.437 (3) |
C26A—H26C | 0.9800 | C2E—C3E | 1.406 (3) |
C27A—C30A | 1.531 (3) | C2E—C7E | 1.550 (3) |
C27A—C28A | 1.533 (3) | C3E—C4E | 1.389 (3) |
C27A—C29B | 1.537 (4) | C3E—H3M | 0.9500 |
C27A—C28B | 1.537 (4) | C4E—C5E | 1.395 (3) |
C27A—C29A | 1.539 (3) | C4E—C11E | 1.516 (3) |
C27A—C30B | 1.539 (4) | C5E—C6E | 1.393 (3) |
C28A—H28A | 0.9800 | C5E—H5M | 0.9500 |
C28A—H28B | 0.9800 | C6E—C12E | 1.543 (3) |
C28A—H28C | 0.9800 | C7E—C9E | 1.532 (3) |
C29A—H29A | 0.9800 | C7E—C10E | 1.537 (3) |
C29A—H29B | 0.9800 | C7E—C8E | 1.537 (3) |
C29A—H29C | 0.9800 | C8E—H8M | 0.9800 |
C30A—H30A | 0.9800 | C8E—H8N | 0.9800 |
C30A—H30B | 0.9800 | C8E—H8O | 0.9800 |
C30A—H30C | 0.9800 | C9E—H9M | 0.9800 |
C28B—H28D | 0.9800 | C9E—H9N | 0.9800 |
C28B—H28E | 0.9800 | C9E—H9O | 0.9800 |
C28B—H28F | 0.9800 | C10E—H10M | 0.9800 |
C29B—H29D | 0.9800 | C10E—H10N | 0.9800 |
C29B—H29E | 0.9800 | C10E—H10O | 0.9800 |
C29B—H29F | 0.9800 | C11E—H11M | 0.9800 |
C30B—H30D | 0.9800 | C11E—H11N | 0.9800 |
C30B—H30E | 0.9800 | C11E—H11O | 0.9800 |
C30B—H30F | 0.9800 | C12E—C14E | 1.533 (3) |
O3A—C34A | 1.462 (3) | C12E—C15E | 1.539 (3) |
O3A—C31A | 1.464 (3) | C12E—C13E | 1.544 (3) |
C31A—C32A | 1.527 (3) | C13E—H13M | 0.9800 |
C31A—H31A | 0.9900 | C13E—H13N | 0.9800 |
C31A—H31B | 0.9900 | C13E—H13O | 0.9800 |
C32A—C33A | 1.531 (4) | C14E—H14M | 0.9800 |
C32A—H32A | 0.9900 | C14E—H14N | 0.9800 |
C32A—H32B | 0.9900 | C14E—H14O | 0.9800 |
C33A—C34A | 1.512 (4) | C15E—H15M | 0.9800 |
C33A—H33A | 0.9900 | C15E—H15N | 0.9800 |
C33A—H33B | 0.9900 | C15E—H15O | 0.9800 |
C34A—H34A | 0.9900 | O2E—C16E | 1.334 (3) |
C34A—H34B | 0.9900 | C16E—C21E | 1.433 (3) |
O4A—C38A | 1.454 (3) | C16E—C17E | 1.434 (3) |
O4A—C35A | 1.457 (3) | C17E—C18E | 1.395 (3) |
C35A—C36A | 1.528 (4) | C17E—C22E | 1.541 (3) |
C35A—H35A | 0.9900 | C18E—C19E | 1.392 (3) |
C35A—H35B | 0.9900 | C18E—H18M | 0.9500 |
C36A—C37A | 1.529 (4) | C19E—C20E | 1.388 (3) |
C36A—H36A | 0.9900 | C19E—C26E | 1.508 (3) |
C36A—H36B | 0.9900 | C20E—C21E | 1.398 (3) |
C37A—C38A | 1.527 (4) | C20E—H20M | 0.9500 |
C37A—H37A | 0.9900 | C21E—C27E | 1.542 (3) |
C37A—H37B | 0.9900 | C22E—C23E | 1.537 (4) |
C38A—H38A | 0.9900 | C22E—C24E | 1.541 (3) |
C38A—H38B | 0.9900 | C22E—C25E | 1.541 (3) |
Mg2—O1C | 1.8557 (17) | C23E—H23M | 0.9800 |
Mg2—O2C | 1.8639 (17) | C23E—H23N | 0.9800 |
Mg2—O3C | 2.0502 (18) | C23E—H23O | 0.9800 |
Mg2—O4C | 2.0699 (18) | C24E—H24M | 0.9800 |
O1C—C1C | 1.333 (3) | C24E—H24N | 0.9800 |
C1C—C6C | 1.430 (3) | C24E—H24O | 0.9800 |
C1C—C2C | 1.435 (3) | C25E—H25M | 0.9800 |
C2C—C3C | 1.394 (3) | C25E—H25N | 0.9800 |
C2C—C7C | 1.546 (3) | C25E—H25O | 0.9800 |
C3C—C4C | 1.389 (3) | C26E—H26M | 0.9800 |
C3C—H3G | 0.9500 | C26E—H26N | 0.9800 |
C4C—C5C | 1.388 (3) | C26E—H26O | 0.9800 |
C4C—C11C | 1.516 (3) | C27E—C29E | 1.535 (3) |
C5C—C6C | 1.403 (3) | C27E—C28E | 1.538 (3) |
C5C—H5G | 0.9500 | C27E—C30E | 1.543 (4) |
C6C—C12C | 1.543 (3) | C28E—H28M | 0.9800 |
C7C—C10C | 1.538 (3) | C28E—H28N | 0.9800 |
C7C—C8C | 1.541 (3) | C28E—H28O | 0.9800 |
C7C—C9C | 1.543 (3) | C29E—H29M | 0.9800 |
C8C—H8G | 0.9800 | C29E—H29N | 0.9800 |
C8C—H8H | 0.9800 | C29E—H29O | 0.9800 |
C8C—H8I | 0.9800 | C30E—H30M | 0.9800 |
C9C—H9H | 0.9800 | C30E—H30N | 0.9800 |
C9C—H9I | 0.9800 | C30E—H30O | 0.9800 |
C9C—H9J | 0.9800 | O3E—C31E | 1.449 (3) |
C10C—H10G | 0.9800 | O3E—C34E | 1.458 (3) |
C10C—H10H | 0.9800 | C31E—C32E | 1.504 (4) |
C10C—H10I | 0.9800 | C31E—C32F | 1.509 (4) |
C11C—H11G | 0.9800 | C31E—H31M | 0.9900 |
C11C—H11H | 0.9800 | C31E—H31N | 0.9900 |
C11C—H11I | 0.9800 | C31E—H31P | 0.9900 |
C12C—C15C | 1.541 (4) | C31E—H31Q | 0.9900 |
C12C—C13C | 1.541 (4) | C32E—C33E | 1.517 (4) |
C12C—C14C | 1.544 (4) | C32E—H32M | 0.9900 |
C13C—H13G | 0.9800 | C32E—H32N | 0.9900 |
C13C—H13H | 0.9800 | C32F—C33E | 1.513 (5) |
C13C—H13I | 0.9800 | C32F—H32P | 0.9900 |
C14C—H14G | 0.9800 | C32F—H32Q | 0.9900 |
C14C—H14H | 0.9800 | C33E—C34E | 1.512 (4) |
C14C—H14I | 0.9800 | C33E—H33M | 0.9900 |
C15C—H15G | 0.9800 | C33E—H33N | 0.9900 |
C15C—H15H | 0.9800 | C33E—H33P | 0.9900 |
C15C—H15I | 0.9800 | C33E—H33Q | 0.9900 |
O2C—C16C | 1.341 (3) | C34E—H34M | 0.9900 |
C16C—C17C | 1.432 (3) | C34E—H34N | 0.9900 |
C16C—C21C | 1.433 (3) | O4E—C35E | 1.461 (3) |
C17C—C18C | 1.401 (3) | O4E—C38E | 1.463 (3) |
C17C—C22C | 1.545 (3) | C35E—C36E | 1.512 (4) |
C18C—C19C | 1.388 (3) | C35E—H35M | 0.9900 |
C18C—H18G | 0.9500 | C35E—H35N | 0.9900 |
C19C—C20C | 1.393 (4) | C36E—C37E | 1.526 (4) |
C19C—C26C | 1.518 (3) | C36E—H36M | 0.9900 |
C20C—C21C | 1.399 (3) | C36E—H36N | 0.9900 |
C20C—H20G | 0.9500 | C37E—C38E | 1.524 (4) |
C21C—C27C | 1.543 (3) | C37E—H37M | 0.9900 |
C22C—C25C | 1.534 (2) | C37E—H37N | 0.9900 |
C22C—C23D | 1.537 (4) | C38E—H38M | 0.9900 |
C22C—C24D | 1.537 (4) | C38E—H38N | 0.9900 |
O1A—Mg1—O2A | 125.31 (8) | H23G—C23C—H23H | 109.5 |
O1A—Mg1—O3A | 124.33 (8) | C22C—C23C—H23I | 109.5 |
O2A—Mg1—O3A | 98.36 (7) | H23G—C23C—H23I | 109.5 |
O1A—Mg1—O4A | 98.34 (7) | H23H—C23C—H23I | 109.5 |
O2A—Mg1—O4A | 116.34 (8) | C22C—C24C—H24G | 109.5 |
O3A—Mg1—O4A | 89.26 (7) | C22C—C24C—H24H | 109.5 |
C1A—O1A—Mg1 | 174.09 (15) | H24G—C24C—H24H | 109.5 |
O1A—C1A—C2A | 121.33 (19) | C22C—C24C—H24I | 109.5 |
O1A—C1A—C6A | 119.9 (2) | H24G—C24C—H24I | 109.5 |
C2A—C1A—C6A | 118.8 (2) | H24H—C24C—H24I | 109.5 |
C3A—C2A—C1A | 118.9 (2) | C22C—C25C—H25G | 109.5 |
C3A—C2A—C7A | 119.0 (2) | C22C—C25C—H25H | 109.5 |
C1A—C2A—C7A | 122.1 (2) | H25G—C25C—H25H | 109.5 |
C4A—C3A—C2A | 123.2 (2) | C22C—C25C—H25I | 109.5 |
C4A—C3A—H3A | 118.4 | H25G—C25C—H25I | 109.5 |
C2A—C3A—H3A | 118.4 | H25H—C25C—H25I | 109.5 |
C3A—C4A—C5A | 117.2 (2) | C22C—C23D—H23J | 109.5 |
C3A—C4A—C11A | 120.8 (2) | C22C—C23D—H23K | 109.5 |
C5A—C4A—C11A | 122.1 (2) | H23J—C23D—H23K | 109.5 |
C4A—C5A—C6A | 123.3 (2) | C22C—C23D—H23L | 109.5 |
C4A—C5A—H5A | 118.3 | H23J—C23D—H23L | 109.5 |
C6A—C5A—H5A | 118.3 | H23K—C23D—H23L | 109.5 |
C5A—C6A—C1A | 118.6 (2) | C22C—C24D—H24J | 109.5 |
C5A—C6A—C12A | 119.7 (2) | C22C—C24D—H24K | 109.5 |
C1A—C6A—C12A | 121.7 (2) | H24J—C24D—H24K | 109.5 |
C8A—C7A—C9A | 107.4 (2) | C22C—C24D—H24L | 109.5 |
C8A—C7A—C2A | 109.7 (2) | H24J—C24D—H24L | 109.5 |
C9A—C7A—C2A | 111.9 (2) | H24K—C24D—H24L | 109.5 |
C8A—C7A—C10A | 110.9 (2) | C22C—C25D—H25J | 109.5 |
C9A—C7A—C10A | 106.0 (2) | C22C—C25D—H25K | 109.5 |
C2A—C7A—C10A | 110.9 (2) | H25J—C25D—H25K | 109.5 |
C7A—C8A—H8A | 109.5 | C22C—C25D—H25L | 109.5 |
C7A—C8A—H8B | 109.5 | H25J—C25D—H25L | 109.5 |
H8A—C8A—H8B | 109.5 | H25K—C25D—H25L | 109.5 |
C7A—C8A—H8C | 109.5 | C19C—C26C—H26G | 109.5 |
H8A—C8A—H8C | 109.5 | C19C—C26C—H26H | 109.5 |
H8B—C8A—H8C | 109.5 | H26G—C26C—H26H | 109.5 |
C7A—C9A—H9A | 109.5 | C19C—C26C—H26I | 109.5 |
C7A—C9A—H9B | 109.5 | H26G—C26C—H26I | 109.5 |
H9A—C9A—H9B | 109.5 | H26H—C26C—H26I | 109.5 |
C7A—C9A—H9C | 109.5 | C29C—C27C—C30C | 112.4 (2) |
H9A—C9A—H9C | 109.5 | C29C—C27C—C21C | 108.4 (2) |
H9B—C9A—H9C | 109.5 | C30C—C27C—C21C | 111.15 (19) |
C7A—C10A—H10A | 109.5 | C29C—C27C—C28C | 106.7 (2) |
C7A—C10A—H10B | 109.5 | C30C—C27C—C28C | 105.6 (2) |
H10A—C10A—H10B | 109.5 | C21C—C27C—C28C | 112.5 (2) |
C7A—C10A—H10C | 109.5 | C27C—C28C—H28G | 109.5 |
H10A—C10A—H10C | 109.5 | C27C—C28C—H28H | 109.5 |
H10B—C10A—H10C | 109.5 | H28G—C28C—H28H | 109.5 |
C4A—C11A—H11A | 109.5 | C27C—C28C—H28I | 109.5 |
C4A—C11A—H11B | 109.5 | H28G—C28C—H28I | 109.5 |
H11A—C11A—H11B | 109.5 | H28H—C28C—H28I | 109.5 |
C4A—C11A—H11C | 109.5 | C27C—C29C—H29G | 109.5 |
H11A—C11A—H11C | 109.5 | C27C—C29C—H29H | 109.5 |
H11B—C11A—H11C | 109.5 | H29G—C29C—H29H | 109.5 |
C6A—C12A—C14A | 110.80 (19) | C27C—C29C—H29I | 109.5 |
C6A—C12A—C15A | 110.23 (19) | H29G—C29C—H29I | 109.5 |
C14A—C12A—C15A | 110.6 (2) | H29H—C29C—H29I | 109.5 |
C6A—C12A—C13A | 112.5 (2) | C27C—C30C—H30G | 109.5 |
C14A—C12A—C13A | 105.9 (2) | C27C—C30C—H30H | 109.5 |
C15A—C12A—C13A | 106.6 (2) | H30G—C30C—H30H | 109.5 |
C12A—C13A—H13A | 109.5 | C27C—C30C—H30I | 109.5 |
C12A—C13A—H13B | 109.5 | H30G—C30C—H30I | 109.5 |
H13A—C13A—H13B | 109.5 | H30H—C30C—H30I | 109.5 |
C12A—C13A—H13C | 109.5 | C34C—O3C—C31C | 108.36 (18) |
H13A—C13A—H13C | 109.5 | C34C—O3C—Mg2 | 124.33 (14) |
H13B—C13A—H13C | 109.5 | C31C—O3C—Mg2 | 125.52 (14) |
C12A—C14A—H14A | 109.5 | O3C—C31C—C32C | 106.21 (19) |
C12A—C14A—H14B | 109.5 | O3C—C31C—H31G | 110.5 |
H14A—C14A—H14B | 109.5 | C32C—C31C—H31G | 110.5 |
C12A—C14A—H14C | 109.5 | O3C—C31C—H31H | 110.5 |
H14A—C14A—H14C | 109.5 | C32C—C31C—H31H | 110.5 |
H14B—C14A—H14C | 109.5 | H31G—C31C—H31H | 108.7 |
C12A—C15A—H15A | 109.5 | C31C—C32C—C33C | 103.2 (2) |
C12A—C15A—H15B | 109.5 | C31C—C32C—H32G | 111.1 |
H15A—C15A—H15B | 109.5 | C33C—C32C—H32G | 111.1 |
C12A—C15A—H15C | 109.5 | C31C—C32C—H32H | 111.1 |
H15A—C15A—H15C | 109.5 | C33C—C32C—H32H | 111.1 |
H15B—C15A—H15C | 109.5 | H32G—C32C—H32H | 109.1 |
C16A—O2A—Mg1 | 153.76 (14) | C34C—C33C—C32C | 101.6 (2) |
O2A—C16A—C21A | 121.66 (19) | C34C—C33C—H33G | 111.4 |
O2A—C16A—C17A | 119.43 (19) | C32C—C33C—H33G | 111.4 |
C21A—C16A—C17A | 118.91 (19) | C34C—C33C—H33H | 111.4 |
C18A—C17A—C16A | 119.0 (2) | C32C—C33C—H33H | 111.4 |
C18A—C17A—C22A | 119.8 (2) | H33G—C33C—H33H | 109.3 |
C16A—C17A—C22A | 121.14 (19) | O3C—C34C—C33C | 104.2 (2) |
C17A—C18A—C19A | 123.0 (2) | O3C—C34C—H34G | 110.9 |
C17A—C18A—H18A | 118.5 | C33C—C34C—H34G | 110.9 |
C19A—C18A—H18A | 118.5 | O3C—C34C—H34H | 110.9 |
C20A—C19A—C18A | 117.4 (2) | C33C—C34C—H34H | 110.9 |
C20A—C19A—C26A | 121.6 (2) | H34G—C34C—H34H | 108.9 |
C18A—C19A—C26A | 121.0 (2) | C35C—O4C—C38C | 105.29 (19) |
C19A—C20A—C21A | 123.2 (2) | C35C—O4C—Mg2 | 126.95 (15) |
C19A—C20A—H20A | 118.4 | C38C—O4C—Mg2 | 127.77 (15) |
C21A—C20A—H20A | 118.4 | O4C—C35C—C36C | 102.8 (2) |
C20A—C21A—C16A | 118.4 (2) | O4C—C35C—H35G | 111.2 |
C20A—C21A—C27A | 115.9 (2) | C36C—C35C—H35G | 111.2 |
C16A—C21A—C27A | 125.61 (19) | O4C—C35C—H35H | 111.2 |
C23A—C22A—C25A | 111.4 (2) | C36C—C35C—H35H | 111.2 |
C23A—C22A—C17A | 111.57 (19) | H35G—C35C—H35H | 109.1 |
C25A—C22A—C17A | 108.7 (2) | C37C—C36C—C35C | 103.5 (2) |
C23A—C22A—C24A | 106.0 (2) | C37C—C36C—H36G | 111.1 |
C25A—C22A—C24A | 106.6 (2) | C35C—C36C—H36G | 111.1 |
C17A—C22A—C24A | 112.48 (19) | C37C—C36C—H36H | 111.1 |
C22A—C23A—H23A | 109.5 | C35C—C36C—H36H | 111.1 |
C22A—C23A—H23B | 109.5 | H36G—C36C—H36H | 109.0 |
H23A—C23A—H23B | 109.5 | C36C—C37C—C38C | 104.9 (2) |
C22A—C23A—H23C | 109.5 | C36C—C37C—H37G | 110.8 |
H23A—C23A—H23C | 109.5 | C38C—C37C—H37G | 110.8 |
H23B—C23A—H23C | 109.5 | C36C—C37C—H37H | 110.8 |
C22A—C24A—H24A | 109.5 | C38C—C37C—H37H | 110.8 |
C22A—C24A—H24B | 109.5 | H37G—C37C—H37H | 108.8 |
H24A—C24A—H24B | 109.5 | O4C—C38C—C37C | 106.0 (2) |
C22A—C24A—H24C | 109.5 | O4C—C38C—H38G | 110.5 |
H24A—C24A—H24C | 109.5 | C37C—C38C—H38G | 110.5 |
H24B—C24A—H24C | 109.5 | O4C—C38C—H38H | 110.5 |
C22A—C25A—H25A | 109.5 | C37C—C38C—H38H | 110.5 |
C22A—C25A—H25B | 109.5 | H38G—C38C—H38H | 108.7 |
H25A—C25A—H25B | 109.5 | O2E—Mg3—O1E | 125.01 (8) |
C22A—C25A—H25C | 109.5 | O2E—Mg3—O4E | 124.69 (8) |
H25A—C25A—H25C | 109.5 | O1E—Mg3—O4E | 98.32 (8) |
H25B—C25A—H25C | 109.5 | O2E—Mg3—O3E | 98.22 (8) |
C19A—C26A—H26A | 109.5 | O1E—Mg3—O3E | 116.48 (8) |
C19A—C26A—H26B | 109.5 | O4E—Mg3—O3E | 89.38 (8) |
H26A—C26A—H26B | 109.5 | C1E—O1E—Mg3 | 154.25 (15) |
C19A—C26A—H26C | 109.5 | O1E—C1E—C2E | 122.12 (19) |
H26A—C26A—H26C | 109.5 | O1E—C1E—C6E | 119.3 (2) |
H26B—C26A—H26C | 109.5 | C2E—C1E—C6E | 118.5 (2) |
C30A—C27A—C28A | 109.0 (2) | C3E—C2E—C1E | 118.5 (2) |
C29B—C27A—C28B | 103.7 (5) | C3E—C2E—C7E | 114.8 (2) |
C30A—C27A—C29A | 108.9 (2) | C1E—C2E—C7E | 126.58 (19) |
C28A—C27A—C29A | 105.6 (2) | C4E—C3E—C2E | 123.3 (2) |
C29B—C27A—C30B | 102.7 (6) | C4E—C3E—H3M | 118.3 |
C28B—C27A—C30B | 107.4 (6) | C2E—C3E—H3M | 118.3 |
C30A—C27A—C21A | 106.9 (2) | C3E—C4E—C5E | 117.5 (2) |
C28A—C27A—C21A | 116.9 (2) | C3E—C4E—C11E | 121.7 (2) |
C29B—C27A—C21A | 117.8 (4) | C5E—C4E—C11E | 120.8 (2) |
C28B—C27A—C21A | 113.9 (4) | C6E—C5E—C4E | 122.6 (2) |
C29A—C27A—C21A | 109.4 (2) | C6E—C5E—H5M | 118.7 |
C30B—C27A—C21A | 110.3 (5) | C4E—C5E—H5M | 118.7 |
C27A—C28A—H28A | 109.5 | C5E—C6E—C1E | 119.5 (2) |
C27A—C28A—H28B | 109.5 | C5E—C6E—C12E | 119.6 (2) |
H28A—C28A—H28B | 109.5 | C1E—C6E—C12E | 120.92 (19) |
C27A—C28A—H28C | 109.5 | C9E—C7E—C10E | 105.6 (2) |
H28A—C28A—H28C | 109.5 | C9E—C7E—C8E | 107.6 (2) |
H28B—C28A—H28C | 109.5 | C10E—C7E—C8E | 108.0 (2) |
C27A—C29A—H29A | 109.5 | C9E—C7E—C2E | 116.79 (19) |
C27A—C29A—H29B | 109.5 | C10E—C7E—C2E | 110.7 (2) |
H29A—C29A—H29B | 109.5 | C8E—C7E—C2E | 107.84 (19) |
C27A—C29A—H29C | 109.5 | C7E—C8E—H8M | 109.5 |
H29A—C29A—H29C | 109.5 | C7E—C8E—H8N | 109.5 |
H29B—C29A—H29C | 109.5 | H8M—C8E—H8N | 109.5 |
C27A—C30A—H30A | 109.5 | C7E—C8E—H8O | 109.5 |
C27A—C30A—H30B | 109.5 | H8M—C8E—H8O | 109.5 |
H30A—C30A—H30B | 109.5 | H8N—C8E—H8O | 109.5 |
C27A—C30A—H30C | 109.5 | C7E—C9E—H9M | 109.5 |
H30A—C30A—H30C | 109.5 | C7E—C9E—H9N | 109.5 |
H30B—C30A—H30C | 109.5 | H9M—C9E—H9N | 109.5 |
C27A—C28B—H28D | 109.5 | C7E—C9E—H9O | 109.5 |
C27A—C28B—H28E | 109.5 | H9M—C9E—H9O | 109.5 |
H28D—C28B—H28E | 109.5 | H9N—C9E—H9O | 109.5 |
C27A—C28B—H28F | 109.5 | C7E—C10E—H10M | 109.5 |
H28D—C28B—H28F | 109.5 | C7E—C10E—H10N | 109.5 |
H28E—C28B—H28F | 109.5 | H10M—C10E—H10N | 109.5 |
C27A—C29B—H29D | 109.5 | C7E—C10E—H10O | 109.5 |
C27A—C29B—H29E | 109.5 | H10M—C10E—H10O | 109.5 |
H29D—C29B—H29E | 109.5 | H10N—C10E—H10O | 109.5 |
C27A—C29B—H29F | 109.5 | C4E—C11E—H11M | 109.5 |
H29D—C29B—H29F | 109.5 | C4E—C11E—H11N | 109.5 |
H29E—C29B—H29F | 109.5 | H11M—C11E—H11N | 109.5 |
C27A—C30B—H30D | 109.5 | C4E—C11E—H11O | 109.5 |
C27A—C30B—H30E | 109.5 | H11M—C11E—H11O | 109.5 |
H30D—C30B—H30E | 109.5 | H11N—C11E—H11O | 109.5 |
C27A—C30B—H30F | 109.5 | C14E—C12E—C15E | 111.1 (2) |
H30D—C30B—H30F | 109.5 | C14E—C12E—C6E | 111.43 (19) |
H30E—C30B—H30F | 109.5 | C15E—C12E—C6E | 109.0 (2) |
C34A—O3A—C31A | 108.27 (17) | C14E—C12E—C13E | 106.3 (2) |
C34A—O3A—Mg1 | 123.21 (14) | C15E—C12E—C13E | 106.3 (2) |
C31A—O3A—Mg1 | 127.25 (14) | C6E—C12E—C13E | 112.55 (19) |
O3A—C31A—C32A | 106.42 (19) | C12E—C13E—H13M | 109.5 |
O3A—C31A—H31A | 110.4 | C12E—C13E—H13N | 109.5 |
C32A—C31A—H31A | 110.4 | H13M—C13E—H13N | 109.5 |
O3A—C31A—H31B | 110.4 | C12E—C13E—H13O | 109.5 |
C32A—C31A—H31B | 110.4 | H13M—C13E—H13O | 109.5 |
H31A—C31A—H31B | 108.6 | H13N—C13E—H13O | 109.5 |
C31A—C32A—C33A | 103.5 (2) | C12E—C14E—H14M | 109.5 |
C31A—C32A—H32A | 111.1 | C12E—C14E—H14N | 109.5 |
C33A—C32A—H32A | 111.1 | H14M—C14E—H14N | 109.5 |
C31A—C32A—H32B | 111.1 | C12E—C14E—H14O | 109.5 |
C33A—C32A—H32B | 111.1 | H14M—C14E—H14O | 109.5 |
H32A—C32A—H32B | 109.0 | H14N—C14E—H14O | 109.5 |
C34A—C33A—C32A | 101.8 (2) | C12E—C15E—H15M | 109.5 |
C34A—C33A—H33A | 111.4 | C12E—C15E—H15N | 109.5 |
C32A—C33A—H33A | 111.4 | H15M—C15E—H15N | 109.5 |
C34A—C33A—H33B | 111.4 | C12E—C15E—H15O | 109.5 |
C32A—C33A—H33B | 111.4 | H15M—C15E—H15O | 109.5 |
H33A—C33A—H33B | 109.3 | H15N—C15E—H15O | 109.5 |
O3A—C34A—C33A | 104.1 (2) | C16E—O2E—Mg3 | 174.41 (15) |
O3A—C34A—H34A | 110.9 | O2E—C16E—C21E | 121.0 (2) |
C33A—C34A—H34A | 110.9 | O2E—C16E—C17E | 120.2 (2) |
O3A—C34A—H34B | 110.9 | C21E—C16E—C17E | 118.7 (2) |
C33A—C34A—H34B | 110.9 | C18E—C17E—C16E | 118.9 (2) |
H34A—C34A—H34B | 109.0 | C18E—C17E—C22E | 119.5 (2) |
C38A—O4A—C35A | 105.51 (19) | C16E—C17E—C22E | 121.5 (2) |
C38A—O4A—Mg1 | 127.50 (15) | C19E—C18E—C17E | 122.9 (2) |
C35A—O4A—Mg1 | 126.88 (15) | C19E—C18E—H18M | 118.5 |
O4A—C35A—C36A | 106.5 (2) | C17E—C18E—H18M | 118.5 |
O4A—C35A—H35A | 110.4 | C20E—C19E—C18E | 117.5 (2) |
C36A—C35A—H35A | 110.4 | C20E—C19E—C26E | 120.9 (2) |
O4A—C35A—H35B | 110.4 | C18E—C19E—C26E | 121.5 (2) |
C36A—C35A—H35B | 110.4 | C19E—C20E—C21E | 123.2 (2) |
H35A—C35A—H35B | 108.6 | C19E—C20E—H20M | 118.4 |
C35A—C36A—C37A | 104.8 (2) | C21E—C20E—H20M | 118.4 |
C35A—C36A—H36A | 110.8 | C20E—C21E—C16E | 118.6 (2) |
C37A—C36A—H36A | 110.8 | C20E—C21E—C27E | 119.1 (2) |
C35A—C36A—H36B | 110.8 | C16E—C21E—C27E | 122.3 (2) |
C37A—C36A—H36B | 110.8 | C23E—C22E—C24E | 110.9 (2) |
H36A—C36A—H36B | 108.9 | C23E—C22E—C25E | 106.2 (2) |
C38A—C37A—C36A | 102.9 (2) | C24E—C22E—C25E | 106.5 (2) |
C38A—C37A—H37A | 111.2 | C23E—C22E—C17E | 110.24 (19) |
C36A—C37A—H37A | 111.2 | C24E—C22E—C17E | 110.36 (19) |
C38A—C37A—H37B | 111.2 | C25E—C22E—C17E | 112.6 (2) |
C36A—C37A—H37B | 111.2 | C22E—C23E—H23M | 109.5 |
H37A—C37A—H37B | 109.1 | C22E—C23E—H23N | 109.5 |
O4A—C38A—C37A | 103.1 (2) | H23M—C23E—H23N | 109.5 |
O4A—C38A—H38A | 111.2 | C22E—C23E—H23O | 109.5 |
C37A—C38A—H38A | 111.2 | H23M—C23E—H23O | 109.5 |
O4A—C38A—H38B | 111.2 | H23N—C23E—H23O | 109.5 |
C37A—C38A—H38B | 111.2 | C22E—C24E—H24M | 109.5 |
H38A—C38A—H38B | 109.1 | C22E—C24E—H24N | 109.5 |
O1C—Mg2—O2C | 122.30 (8) | H24M—C24E—H24N | 109.5 |
O1C—Mg2—O3C | 125.24 (8) | C22E—C24E—H24O | 109.5 |
O2C—Mg2—O3C | 97.82 (7) | H24M—C24E—H24O | 109.5 |
O1C—Mg2—O4C | 97.82 (7) | H24N—C24E—H24O | 109.5 |
O2C—Mg2—O4C | 121.22 (8) | C22E—C25E—H25M | 109.5 |
O3C—Mg2—O4C | 89.59 (7) | C22E—C25E—H25N | 109.5 |
C1C—O1C—Mg2 | 174.05 (15) | H25M—C25E—H25N | 109.5 |
O1C—C1C—C6C | 121.0 (2) | C22E—C25E—H25O | 109.5 |
O1C—C1C—C2C | 120.4 (2) | H25M—C25E—H25O | 109.5 |
C6C—C1C—C2C | 118.6 (2) | H25N—C25E—H25O | 109.5 |
C3C—C2C—C1C | 119.1 (2) | C19E—C26E—H26M | 109.5 |
C3C—C2C—C7C | 119.42 (19) | C19E—C26E—H26N | 109.5 |
C1C—C2C—C7C | 121.5 (2) | H26M—C26E—H26N | 109.5 |
C4C—C3C—C2C | 123.0 (2) | C19E—C26E—H26O | 109.5 |
C4C—C3C—H3G | 118.5 | H26M—C26E—H26O | 109.5 |
C2C—C3C—H3G | 118.5 | H26N—C26E—H26O | 109.5 |
C5C—C4C—C3C | 117.6 (2) | C29E—C27E—C28E | 106.5 (2) |
C5C—C4C—C11C | 120.7 (2) | C29E—C27E—C21E | 110.46 (19) |
C3C—C4C—C11C | 121.8 (2) | C28E—C27E—C21E | 111.9 (2) |
C4C—C5C—C6C | 123.1 (2) | C29E—C27E—C30E | 110.6 (2) |
C4C—C5C—H5G | 118.5 | C28E—C27E—C30E | 107.4 (2) |
C6C—C5C—H5G | 118.5 | C21E—C27E—C30E | 110.0 (2) |
C5C—C6C—C1C | 118.7 (2) | C27E—C28E—H28M | 109.5 |
C5C—C6C—C12C | 118.9 (2) | C27E—C28E—H28N | 109.5 |
C1C—C6C—C12C | 122.4 (2) | H28M—C28E—H28N | 109.5 |
C10C—C7C—C8C | 106.6 (2) | C27E—C28E—H28O | 109.5 |
C10C—C7C—C9C | 106.6 (2) | H28M—C28E—H28O | 109.5 |
C8C—C7C—C9C | 110.8 (2) | H28N—C28E—H28O | 109.5 |
C10C—C7C—C2C | 112.5 (2) | C27E—C29E—H29M | 109.5 |
C8C—C7C—C2C | 110.21 (19) | C27E—C29E—H29N | 109.5 |
C9C—C7C—C2C | 110.16 (19) | H29M—C29E—H29N | 109.5 |
C7C—C8C—H8G | 109.5 | C27E—C29E—H29O | 109.5 |
C7C—C8C—H8H | 109.5 | H29M—C29E—H29O | 109.5 |
H8G—C8C—H8H | 109.5 | H29N—C29E—H29O | 109.5 |
C7C—C8C—H8I | 109.5 | C27E—C30E—H30M | 109.5 |
H8G—C8C—H8I | 109.5 | C27E—C30E—H30N | 109.5 |
H8H—C8C—H8I | 109.5 | H30M—C30E—H30N | 109.5 |
C7C—C9C—H9H | 109.5 | C27E—C30E—H30O | 109.5 |
C7C—C9C—H9I | 109.5 | H30M—C30E—H30O | 109.5 |
H9H—C9C—H9I | 109.5 | H30N—C30E—H30O | 109.5 |
C7C—C9C—H9J | 109.5 | C31E—O3E—C34E | 106.3 (2) |
H9H—C9C—H9J | 109.5 | C31E—O3E—Mg3 | 127.93 (17) |
H9I—C9C—H9J | 109.5 | C34E—O3E—Mg3 | 125.73 (16) |
C7C—C10C—H10G | 109.5 | O3E—C31E—C32E | 103.0 (2) |
C7C—C10C—H10H | 109.5 | O3E—C31E—C32F | 107.3 (4) |
H10G—C10C—H10H | 109.5 | O3E—C31E—H31M | 111.2 |
C7C—C10C—H10I | 109.5 | C32E—C31E—H31M | 111.2 |
H10G—C10C—H10I | 109.5 | O3E—C31E—H31N | 111.2 |
H10H—C10C—H10I | 109.5 | C32E—C31E—H31N | 111.2 |
C4C—C11C—H11G | 109.5 | H31M—C31E—H31N | 109.1 |
C4C—C11C—H11H | 109.5 | O3E—C31E—H31P | 110.3 |
H11G—C11C—H11H | 109.5 | C32F—C31E—H31P | 110.3 |
C4C—C11C—H11I | 109.5 | O3E—C31E—H31Q | 110.3 |
H11G—C11C—H11I | 109.5 | C32F—C31E—H31Q | 110.3 |
H11H—C11C—H11I | 109.5 | H31P—C31E—H31Q | 108.5 |
C15C—C12C—C13C | 105.8 (2) | C31E—C32E—C33E | 103.5 (3) |
C15C—C12C—C6C | 111.2 (2) | C31E—C32E—H32M | 111.1 |
C13C—C12C—C6C | 112.1 (2) | C33E—C32E—H32M | 111.1 |
C15C—C12C—C14C | 110.5 (2) | C31E—C32E—H32N | 111.1 |
C13C—C12C—C14C | 107.6 (2) | C33E—C32E—H32N | 111.1 |
C6C—C12C—C14C | 109.5 (2) | H32M—C32E—H32N | 109.0 |
C12C—C13C—H13G | 109.5 | C31E—C32F—C33E | 103.4 (4) |
C12C—C13C—H13H | 109.5 | C31E—C32F—H32P | 111.1 |
H13G—C13C—H13H | 109.5 | C33E—C32F—H32P | 111.1 |
C12C—C13C—H13I | 109.5 | C31E—C32F—H32Q | 111.1 |
H13G—C13C—H13I | 109.5 | C33E—C32F—H32Q | 111.1 |
H13H—C13C—H13I | 109.5 | H32P—C32F—H32Q | 109.0 |
C12C—C14C—H14G | 109.5 | C34E—C33E—C32F | 99.4 (6) |
C12C—C14C—H14H | 109.5 | C34E—C33E—C32E | 105.1 (2) |
H14G—C14C—H14H | 109.5 | C34E—C33E—H33M | 110.7 |
C12C—C14C—H14I | 109.5 | C32E—C33E—H33M | 110.7 |
H14G—C14C—H14I | 109.5 | C34E—C33E—H33N | 110.7 |
H14H—C14C—H14I | 109.5 | C32E—C33E—H33N | 110.7 |
C12C—C15C—H15G | 109.5 | H33M—C33E—H33N | 108.8 |
C12C—C15C—H15H | 109.5 | C34E—C33E—H33P | 111.9 |
H15G—C15C—H15H | 109.5 | C32F—C33E—H33P | 111.9 |
C12C—C15C—H15I | 109.5 | C34E—C33E—H33Q | 111.9 |
H15G—C15C—H15I | 109.5 | C32F—C33E—H33Q | 111.9 |
H15H—C15C—H15I | 109.5 | H33P—C33E—H33Q | 109.6 |
C16C—O2C—Mg2 | 156.68 (15) | O3E—C34E—C33E | 106.0 (2) |
O2C—C16C—C17C | 121.1 (2) | O3E—C34E—H34M | 110.5 |
O2C—C16C—C21C | 119.9 (2) | C33E—C34E—H34M | 110.5 |
C17C—C16C—C21C | 118.9 (2) | O3E—C34E—H34N | 110.5 |
C18C—C17C—C16C | 118.6 (2) | C33E—C34E—H34N | 110.5 |
C18C—C17C—C22C | 118.6 (2) | H34M—C34E—H34N | 108.7 |
C16C—C17C—C22C | 122.76 (19) | C35E—O4E—C38E | 108.55 (18) |
C19C—C18C—C17C | 123.1 (2) | C35E—O4E—Mg3 | 122.98 (14) |
C19C—C18C—H18G | 118.5 | C38E—O4E—Mg3 | 127.63 (14) |
C17C—C18C—H18G | 118.5 | O4E—C35E—C36E | 103.9 (2) |
C18C—C19C—C20C | 117.7 (2) | O4E—C35E—H35M | 111.0 |
C18C—C19C—C26C | 121.6 (2) | C36E—C35E—H35M | 111.0 |
C20C—C19C—C26C | 120.7 (2) | O4E—C35E—H35N | 111.0 |
C19C—C20C—C21C | 122.8 (2) | C36E—C35E—H35N | 111.0 |
C19C—C20C—H20G | 118.6 | H35M—C35E—H35N | 109.0 |
C21C—C20C—H20G | 118.6 | C35E—C36E—C37E | 101.8 (2) |
C20C—C21C—C16C | 118.8 (2) | C35E—C36E—H36M | 111.4 |
C20C—C21C—C27C | 119.7 (2) | C37E—C36E—H36M | 111.4 |
C16C—C21C—C27C | 121.5 (2) | C35E—C36E—H36N | 111.4 |
C23D—C22C—C24D | 116.8 (14) | C37E—C36E—H36N | 111.4 |
C23D—C22C—C25D | 109.7 (14) | H36M—C36E—H36N | 109.3 |
C24D—C22C—C25D | 101.1 (14) | C38E—C37E—C36E | 103.3 (2) |
C25C—C22C—C23C | 106.1 (2) | C38E—C37E—H37M | 111.1 |
C25C—C22C—C24C | 109.6 (2) | C36E—C37E—H37M | 111.1 |
C23C—C22C—C24C | 106.0 (2) | C38E—C37E—H37N | 111.1 |
C25C—C22C—C17C | 111.84 (18) | C36E—C37E—H37N | 111.1 |
C23D—C22C—C17C | 104.2 (10) | H37M—C37E—H37N | 109.1 |
C24D—C22C—C17C | 117.7 (10) | O4E—C38E—C37E | 106.23 (19) |
C25D—C22C—C17C | 106.9 (10) | O4E—C38E—H38M | 110.5 |
C23C—C22C—C17C | 113.22 (19) | C37E—C38E—H38M | 110.5 |
C24C—C22C—C17C | 109.94 (19) | O4E—C38E—H38N | 110.5 |
C22C—C23C—H23G | 109.5 | C37E—C38E—H38N | 110.5 |
C22C—C23C—H23H | 109.5 | H38M—C38E—H38N | 108.7 |
O1A—C1A—C2A—C3A | −177.7 (2) | C17C—C18C—C19C—C26C | 179.6 (2) |
C6A—C1A—C2A—C3A | 2.0 (3) | C18C—C19C—C20C—C21C | −1.2 (4) |
O1A—C1A—C2A—C7A | 1.8 (3) | C26C—C19C—C20C—C21C | −179.9 (2) |
C6A—C1A—C2A—C7A | −178.5 (2) | C19C—C20C—C21C—C16C | −1.6 (4) |
C1A—C2A—C3A—C4A | −1.5 (3) | C19C—C20C—C21C—C27C | 176.0 (2) |
C7A—C2A—C3A—C4A | 179.0 (2) | O2C—C16C—C21C—C20C | −175.9 (2) |
C2A—C3A—C4A—C5A | 0.2 (3) | C17C—C16C—C21C—C20C | 4.7 (3) |
C2A—C3A—C4A—C11A | 179.9 (2) | O2C—C16C—C21C—C27C | 6.4 (3) |
C3A—C4A—C5A—C6A | 0.7 (3) | C17C—C16C—C21C—C27C | −172.9 (2) |
C11A—C4A—C5A—C6A | −179.1 (2) | C18C—C17C—C22C—C25C | −114.8 (2) |
C4A—C5A—C6A—C1A | −0.1 (3) | C16C—C17C—C22C—C25C | 67.1 (3) |
C4A—C5A—C6A—C12A | 179.8 (2) | C18C—C17C—C22C—C23D | 69.2 (10) |
O1A—C1A—C6A—C5A | 178.5 (2) | C16C—C17C—C22C—C23D | −108.9 (10) |
C2A—C1A—C6A—C5A | −1.3 (3) | C18C—C17C—C22C—C24D | −159.7 (12) |
O1A—C1A—C6A—C12A | −1.4 (3) | C16C—C17C—C22C—C24D | 22.2 (12) |
C2A—C1A—C6A—C12A | 178.9 (2) | C18C—C17C—C22C—C25D | −46.9 (10) |
C3A—C2A—C7A—C8A | 115.8 (2) | C16C—C17C—C22C—C25D | 135.0 (10) |
C1A—C2A—C7A—C8A | −63.7 (3) | C18C—C17C—C22C—C23C | 4.9 (3) |
C3A—C2A—C7A—C9A | −3.3 (3) | C16C—C17C—C22C—C23C | −173.2 (2) |
C1A—C2A—C7A—C9A | 177.2 (2) | C18C—C17C—C22C—C24C | 123.2 (2) |
C3A—C2A—C7A—C10A | −121.4 (2) | C16C—C17C—C22C—C24C | −54.9 (3) |
C1A—C2A—C7A—C10A | 59.1 (3) | C20C—C21C—C27C—C29C | −119.6 (2) |
C5A—C6A—C12A—C14A | −118.3 (2) | C16C—C21C—C27C—C29C | 58.0 (3) |
C1A—C6A—C12A—C14A | 61.5 (3) | C20C—C21C—C27C—C30C | 116.4 (2) |
C5A—C6A—C12A—C15A | 118.9 (2) | C16C—C21C—C27C—C30C | −66.0 (3) |
C1A—C6A—C12A—C15A | −61.3 (3) | C20C—C21C—C27C—C28C | −1.8 (3) |
C5A—C6A—C12A—C13A | 0.0 (3) | C16C—C21C—C27C—C28C | 175.8 (2) |
C1A—C6A—C12A—C13A | 179.9 (2) | C34C—O3C—C31C—C32C | 4.5 (3) |
O1A—Mg1—O2A—C16A | 2.8 (4) | Mg2—O3C—C31C—C32C | −160.73 (16) |
O3A—Mg1—O2A—C16A | 146.2 (3) | O3C—C31C—C32C—C33C | 20.4 (3) |
O4A—Mg1—O2A—C16A | −120.5 (3) | C31C—C32C—C33C—C34C | −36.5 (3) |
Mg1—O2A—C16A—C21A | −68.1 (4) | C31C—O3C—C34C—C33C | −28.1 (3) |
Mg1—O2A—C16A—C17A | 112.9 (3) | Mg2—O3C—C34C—C33C | 137.39 (17) |
O2A—C16A—C17A—C18A | −176.8 (2) | C32C—C33C—C34C—O3C | 39.9 (2) |
C21A—C16A—C17A—C18A | 4.2 (3) | C38C—O4C—C35C—C36C | 42.5 (3) |
O2A—C16A—C17A—C22A | 6.4 (3) | Mg2—O4C—C35C—C36C | −137.2 (2) |
C21A—C16A—C17A—C22A | −172.5 (2) | O4C—C35C—C36C—C37C | −36.5 (3) |
C16A—C17A—C18A—C19A | −1.7 (3) | C35C—C36C—C37C—C38C | 17.2 (3) |
C22A—C17A—C18A—C19A | 175.1 (2) | C35C—O4C—C38C—C37C | −31.7 (3) |
C17A—C18A—C19A—C20A | −1.0 (4) | Mg2—O4C—C38C—C37C | 148.08 (17) |
C17A—C18A—C19A—C26A | −179.1 (2) | C36C—C37C—C38C—O4C | 7.9 (3) |
C18A—C19A—C20A—C21A | 1.2 (4) | O2E—Mg3—O1E—C1E | 2.6 (4) |
C26A—C19A—C20A—C21A | 179.3 (2) | O4E—Mg3—O1E—C1E | 146.1 (3) |
C19A—C20A—C21A—C16A | 1.3 (3) | O3E—Mg3—O1E—C1E | −120.4 (3) |
C19A—C20A—C21A—C27A | −174.6 (2) | Mg3—O1E—C1E—C2E | −65.2 (4) |
O2A—C16A—C21A—C20A | 177.0 (2) | Mg3—O1E—C1E—C6E | 115.3 (3) |
C17A—C16A—C21A—C20A | −4.0 (3) | O1E—C1E—C2E—C3E | 176.7 (2) |
O2A—C16A—C21A—C27A | −7.4 (3) | C6E—C1E—C2E—C3E | −3.8 (3) |
C17A—C16A—C21A—C27A | 171.54 (19) | O1E—C1E—C2E—C7E | −7.9 (3) |
C18A—C17A—C22A—C23A | 119.0 (2) | C6E—C1E—C2E—C7E | 171.6 (2) |
C16A—C17A—C22A—C23A | −64.3 (3) | C1E—C2E—C3E—C4E | 1.1 (4) |
C18A—C17A—C22A—C25A | −117.8 (2) | C7E—C2E—C3E—C4E | −174.9 (2) |
C16A—C17A—C22A—C25A | 58.9 (3) | C2E—C3E—C4E—C5E | 1.5 (4) |
C18A—C17A—C22A—C24A | 0.0 (3) | C2E—C3E—C4E—C11E | −179.2 (2) |
C16A—C17A—C22A—C24A | 176.7 (2) | C3E—C4E—C5E—C6E | −1.3 (4) |
C20A—C21A—C27A—C30A | 71.9 (3) | C11E—C4E—C5E—C6E | 179.4 (2) |
C16A—C21A—C27A—C30A | −103.7 (3) | C4E—C5E—C6E—C1E | −1.5 (3) |
C20A—C21A—C27A—C28A | −165.7 (2) | C4E—C5E—C6E—C12E | 176.2 (2) |
C16A—C21A—C27A—C28A | 18.7 (3) | O1E—C1E—C6E—C5E | −176.4 (2) |
C20A—C21A—C27A—C29B | 1.7 (5) | C2E—C1E—C6E—C5E | 4.0 (3) |
C16A—C21A—C27A—C29B | −173.9 (5) | O1E—C1E—C6E—C12E | 5.9 (3) |
C20A—C21A—C27A—C28B | −120.1 (5) | C2E—C1E—C6E—C12E | −173.6 (2) |
C16A—C21A—C27A—C28B | 64.3 (5) | C3E—C2E—C7E—C9E | −169.9 (2) |
C20A—C21A—C27A—C29A | −45.8 (3) | C1E—C2E—C7E—C9E | 14.5 (3) |
C16A—C21A—C27A—C29A | 138.5 (2) | C3E—C2E—C7E—C10E | −49.1 (3) |
C20A—C21A—C27A—C30B | 119.0 (5) | C1E—C2E—C7E—C10E | 135.3 (2) |
C16A—C21A—C27A—C30B | −56.6 (5) | C3E—C2E—C7E—C8E | 68.8 (3) |
C34A—O3A—C31A—C32A | 6.6 (3) | C1E—C2E—C7E—C8E | −106.8 (3) |
Mg1—O3A—C31A—C32A | −160.77 (16) | C5E—C6E—C12E—C14E | 118.2 (2) |
O3A—C31A—C32A—C33A | 18.3 (3) | C1E—C6E—C12E—C14E | −64.2 (3) |
C31A—C32A—C33A—C34A | −35.2 (3) | C5E—C6E—C12E—C15E | −118.8 (2) |
C31A—O3A—C34A—C33A | −29.3 (3) | C1E—C6E—C12E—C15E | 58.8 (3) |
Mg1—O3A—C34A—C33A | 138.65 (16) | C5E—C6E—C12E—C13E | −1.1 (3) |
C32A—C33A—C34A—O3A | 39.7 (3) | C1E—C6E—C12E—C13E | 176.5 (2) |
C38A—O4A—C35A—C36A | −29.0 (3) | O2E—C16E—C17E—C18E | 177.7 (2) |
Mg1—O4A—C35A—C36A | 147.55 (17) | C21E—C16E—C17E—C18E | −2.3 (3) |
O4A—C35A—C36A—C37A | 4.6 (3) | O2E—C16E—C17E—C22E | −0.6 (3) |
C35A—C36A—C37A—C38A | 19.9 (3) | C21E—C16E—C17E—C22E | 179.3 (2) |
C35A—O4A—C38A—C37A | 41.8 (3) | C16E—C17E—C18E—C19E | −0.5 (3) |
Mg1—O4A—C38A—C37A | −134.77 (19) | C22E—C17E—C18E—C19E | 177.8 (2) |
C36A—C37A—C38A—O4A | −37.7 (3) | C17E—C18E—C19E—C20E | 1.8 (4) |
O1C—C1C—C2C—C3C | 177.8 (2) | C17E—C18E—C19E—C26E | −176.2 (2) |
C6C—C1C—C2C—C3C | −1.2 (3) | C18E—C19E—C20E—C21E | −0.2 (3) |
O1C—C1C—C2C—C7C | −1.0 (3) | C26E—C19E—C20E—C21E | 177.8 (2) |
C6C—C1C—C2C—C7C | −179.9 (2) | C19E—C20E—C21E—C16E | −2.7 (3) |
C1C—C2C—C3C—C4C | 0.2 (4) | C19E—C20E—C21E—C27E | 178.1 (2) |
C7C—C2C—C3C—C4C | 179.0 (2) | O2E—C16E—C21E—C20E | −176.2 (2) |
C2C—C3C—C4C—C5C | 0.9 (4) | C17E—C16E—C21E—C20E | 3.9 (3) |
C2C—C3C—C4C—C11C | −177.5 (2) | O2E—C16E—C21E—C27E | 3.0 (3) |
C3C—C4C—C5C—C6C | −1.2 (4) | C17E—C16E—C21E—C27E | −176.9 (2) |
C11C—C4C—C5C—C6C | 177.2 (2) | C18E—C17E—C22E—C23E | −116.5 (2) |
C4C—C5C—C6C—C1C | 0.3 (4) | C16E—C17E—C22E—C23E | 61.8 (3) |
C4C—C5C—C6C—C12C | −178.1 (2) | C18E—C17E—C22E—C24E | 120.6 (2) |
O1C—C1C—C6C—C5C | −178.0 (2) | C16E—C17E—C22E—C24E | −61.1 (3) |
C2C—C1C—C6C—C5C | 0.9 (3) | C18E—C17E—C22E—C25E | 1.9 (3) |
O1C—C1C—C6C—C12C | 0.3 (4) | C16E—C17E—C22E—C25E | −179.8 (2) |
C2C—C1C—C6C—C12C | 179.3 (2) | C20E—C21E—C27E—C29E | −122.8 (2) |
C3C—C2C—C7C—C10C | 1.8 (3) | C16E—C21E—C27E—C29E | 58.0 (3) |
C1C—C2C—C7C—C10C | −179.5 (2) | C20E—C21E—C27E—C28E | −4.3 (3) |
C3C—C2C—C7C—C8C | −117.0 (2) | C16E—C21E—C27E—C28E | 176.4 (2) |
C1C—C2C—C7C—C8C | 61.8 (3) | C20E—C21E—C27E—C30E | 114.9 (2) |
C3C—C2C—C7C—C9C | 120.5 (2) | C16E—C21E—C27E—C30E | −64.3 (3) |
C1C—C2C—C7C—C9C | −60.8 (3) | C34E—O3E—C31E—C32E | 39.8 (3) |
C5C—C6C—C12C—C15C | −121.8 (2) | Mg3—O3E—C31E—C32E | −140.6 (2) |
C1C—C6C—C12C—C15C | 59.8 (3) | C34E—O3E—C31E—C32F | 0.7 (8) |
C5C—C6C—C12C—C13C | −3.6 (4) | Mg3—O3E—C31E—C32F | −179.7 (8) |
C1C—C6C—C12C—C13C | 178.1 (3) | O3E—C31E—C32E—C33E | −37.3 (4) |
C5C—C6C—C12C—C14C | 115.8 (2) | O3E—C31E—C32F—C33E | 24.7 (13) |
C1C—C6C—C12C—C14C | −62.6 (3) | C31E—C32F—C33E—C34E | −38.5 (11) |
O1C—Mg2—O2C—C16C | 18.6 (4) | C31E—C32E—C33E—C34E | 21.4 (4) |
O3C—Mg2—O2C—C16C | 159.5 (4) | C31E—O3E—C34E—C33E | −26.1 (3) |
O4C—Mg2—O2C—C16C | −106.2 (4) | Mg3—O3E—C34E—C33E | 154.3 (2) |
Mg2—O2C—C16C—C17C | −82.9 (4) | C32F—C33E—C34E—O3E | 40.2 (7) |
Mg2—O2C—C16C—C21C | 97.7 (4) | C32E—C33E—C34E—O3E | 2.1 (4) |
O2C—C16C—C17C—C18C | 175.7 (2) | C38E—O4E—C35E—C36E | −27.9 (3) |
C21C—C16C—C17C—C18C | −4.9 (3) | Mg3—O4E—C35E—C36E | 142.34 (17) |
O2C—C16C—C17C—C22C | −6.2 (3) | O4E—C35E—C36E—C37E | 39.6 (3) |
C21C—C16C—C17C—C22C | 173.18 (19) | C35E—C36E—C37E—C38E | −36.4 (3) |
C16C—C17C—C18C—C19C | 2.1 (4) | C35E—O4E—C38E—C37E | 4.5 (3) |
C22C—C17C—C18C—C19C | −176.1 (2) | Mg3—O4E—C38E—C37E | −165.11 (16) |
C17C—C18C—C19C—C20C | 1.0 (4) | C36E—C37E—C38E—O4E | 20.3 (3) |
[Al2(CH3)2(C4H7O3)2(C15H23O)2] | F(000) = 1584 |
Mr = 728.88 | Dx = 1.185 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
a = 27.7603 (18) Å | Cell parameters from 2951 reflections |
b = 9.0454 (6) Å | θ = 2.3–22.9° |
c = 18.4921 (13) Å | µ = 0.12 mm−1 |
β = 118.401 (2)° | T = 120 K |
V = 4084.5 (5) Å3 | Prism, colourless |
Z = 4 | 0.45 × 0.33 × 0.23 mm |
Bruker SMART APEXII diffractometer | 5888 independent reflections |
Radiation source: fine-focus sealed tube | 4280 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.044 |
ω scans | θmax = 30.0°, θmin = 1.7° |
Absorption correction: multi-scan (SADABS; Bruker, 2008) | h = −38→38 |
Tmin = 0.952, Tmax = 0.979 | k = −11→12 |
17279 measured reflections | l = −26→26 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.043 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.109 | H-atom parameters constrained |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0471P)2 + 1.4031P] where P = (Fo2 + 2Fc2)/3 |
5888 reflections | (Δ/σ)max = 0.001 |
241 parameters | Δρmax = 0.38 e Å−3 |
2 restraints | Δρmin = −0.25 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Al1 | 0.52396 (2) | 0.49783 (4) | 0.59287 (2) | 0.01347 (10) | |
O1 | 0.58936 (4) | 0.57141 (10) | 0.64910 (5) | 0.0164 (2) | |
O2 | 0.46750 (4) | 0.57743 (10) | 0.49676 (5) | 0.0151 (2) | |
O3 | 0.48690 (4) | 0.64788 (10) | 0.63980 (6) | 0.0169 (2) | |
O4 | 0.41062 (4) | 0.78867 (11) | 0.59554 (6) | 0.0229 (2) | |
C1 | 0.63404 (5) | 0.64108 (15) | 0.70838 (8) | 0.0146 (3) | |
C2 | 0.66644 (5) | 0.57495 (15) | 0.78707 (8) | 0.0164 (3) | |
C3 | 0.70907 (6) | 0.65760 (17) | 0.84722 (8) | 0.0205 (3) | |
H3 | 0.730221 | 0.614559 | 0.899955 | 0.025* | |
C4 | 0.72213 (6) | 0.79915 (17) | 0.83398 (9) | 0.0233 (3) | |
C5 | 0.69288 (6) | 0.85627 (16) | 0.75536 (9) | 0.0205 (3) | |
H5 | 0.702450 | 0.951493 | 0.744585 | 0.025* | |
C6 | 0.65003 (5) | 0.78074 (15) | 0.69116 (8) | 0.0156 (3) | |
C7 | 0.65550 (6) | 0.41836 (16) | 0.80846 (8) | 0.0179 (3) | |
C8 | 0.70114 (6) | 0.36203 (18) | 0.89178 (9) | 0.0266 (3) | |
H8A | 0.703113 | 0.425557 | 0.936034 | 0.040* | |
H8B | 0.736317 | 0.364380 | 0.891394 | 0.040* | |
H8C | 0.692988 | 0.260392 | 0.900811 | 0.040* | |
C9 | 0.60306 (6) | 0.42132 (16) | 0.81670 (9) | 0.0206 (3) | |
H9A | 0.609703 | 0.477344 | 0.865951 | 0.031* | |
H9B | 0.592379 | 0.319949 | 0.821353 | 0.031* | |
H9C | 0.573609 | 0.468568 | 0.768073 | 0.031* | |
C10 | 0.65328 (6) | 0.30585 (16) | 0.74445 (9) | 0.0222 (3) | |
H10A | 0.625122 | 0.335929 | 0.689566 | 0.033* | |
H10B | 0.644335 | 0.207847 | 0.757327 | 0.033* | |
H10C | 0.688953 | 0.302183 | 0.745727 | 0.033* | |
C11 | 0.76733 (7) | 0.8872 (2) | 0.90157 (10) | 0.0372 (4) | |
H11A | 0.790264 | 0.932574 | 0.880541 | 0.056* | |
H11B | 0.789768 | 0.821523 | 0.947554 | 0.056* | |
H11C | 0.751291 | 0.964741 | 0.920487 | 0.056* | |
C12 | 0.62410 (5) | 0.84599 (15) | 0.60395 (8) | 0.0164 (3) | |
C13 | 0.63168 (6) | 0.73537 (16) | 0.54693 (9) | 0.0208 (3) | |
H13A | 0.670714 | 0.713229 | 0.568907 | 0.031* | |
H13B | 0.617398 | 0.778428 | 0.491908 | 0.031* | |
H13C | 0.611766 | 0.644021 | 0.543668 | 0.031* | |
C14 | 0.56325 (6) | 0.88516 (16) | 0.57183 (9) | 0.0211 (3) | |
H14A | 0.559824 | 0.954720 | 0.609761 | 0.032* | |
H14B | 0.542571 | 0.795027 | 0.567969 | 0.032* | |
H14C | 0.548682 | 0.930639 | 0.517341 | 0.032* | |
C15 | 0.65253 (6) | 0.98974 (16) | 0.60022 (9) | 0.0219 (3) | |
H15A | 0.691772 | 0.971407 | 0.621750 | 0.033* | |
H15B | 0.647243 | 1.065972 | 0.633453 | 0.033* | |
H15C | 0.636656 | 1.023360 | 0.543071 | 0.033* | |
C16 | 0.42867 (6) | 0.67499 (16) | 0.49679 (8) | 0.0189 (3) | |
H16A | 0.391624 | 0.630792 | 0.467989 | 0.023* | |
H16B | 0.428591 | 0.768402 | 0.468831 | 0.023* | |
C17 | 0.44477 (6) | 0.70329 (15) | 0.58536 (8) | 0.0161 (3) | |
C18 | 0.42100 (7) | 0.82978 (17) | 0.67865 (9) | 0.0246 (3) | |
H18A | 0.459220 | 0.805670 | 0.719373 | 0.030* | 0.507 (11) |
H18B | 0.396043 | 0.774907 | 0.693375 | 0.030* | 0.507 (11) |
H18C | 0.452035 | 0.771644 | 0.720262 | 0.030* | 0.493 (11) |
H18D | 0.388227 | 0.809136 | 0.685095 | 0.030* | 0.493 (11) |
C19A | 0.4114 (4) | 0.9914 (3) | 0.6784 (6) | 0.0405 (13) | 0.507 (11) |
H19A | 0.373527 | 1.013964 | 0.637527 | 0.061* | 0.507 (11) |
H19B | 0.436603 | 1.044514 | 0.664441 | 0.061* | 0.507 (11) |
H19C | 0.417565 | 1.022211 | 0.732935 | 0.061* | 0.507 (11) |
C19B | 0.4341 (4) | 0.9899 (3) | 0.6902 (6) | 0.0405 (13) | 0.493 (11) |
H19D | 0.467249 | 1.008774 | 0.685387 | 0.061* | 0.493 (11) |
H19E | 0.440261 | 1.020433 | 0.744773 | 0.061* | 0.493 (11) |
H19F | 0.403506 | 1.046356 | 0.648010 | 0.061* | 0.493 (11) |
C20 | 0.50529 (6) | 0.31617 (16) | 0.63137 (8) | 0.0199 (3) | |
H20A | 0.535333 | 0.244992 | 0.648051 | 0.030* | |
H20B | 0.471782 | 0.273806 | 0.586922 | 0.030* | |
H20C | 0.499409 | 0.338694 | 0.678420 | 0.030* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Al1 | 0.0137 (2) | 0.0133 (2) | 0.01195 (18) | −0.00072 (17) | 0.00492 (15) | −0.00090 (15) |
O1 | 0.0142 (5) | 0.0168 (5) | 0.0144 (4) | −0.0032 (4) | 0.0038 (4) | −0.0020 (4) |
O2 | 0.0148 (5) | 0.0155 (5) | 0.0138 (4) | 0.0033 (4) | 0.0059 (4) | −0.0006 (4) |
O3 | 0.0181 (5) | 0.0168 (5) | 0.0149 (4) | 0.0010 (4) | 0.0071 (4) | −0.0009 (4) |
O4 | 0.0284 (6) | 0.0231 (6) | 0.0186 (5) | 0.0104 (5) | 0.0123 (4) | 0.0005 (4) |
C1 | 0.0113 (6) | 0.0166 (7) | 0.0145 (6) | 0.0000 (5) | 0.0050 (5) | −0.0036 (5) |
C2 | 0.0141 (6) | 0.0176 (7) | 0.0170 (6) | 0.0016 (6) | 0.0070 (5) | −0.0010 (5) |
C3 | 0.0157 (7) | 0.0245 (8) | 0.0154 (6) | 0.0026 (6) | 0.0027 (5) | 0.0009 (6) |
C4 | 0.0172 (7) | 0.0246 (8) | 0.0212 (7) | −0.0040 (6) | 0.0036 (6) | −0.0052 (6) |
C5 | 0.0171 (7) | 0.0160 (7) | 0.0244 (7) | −0.0031 (6) | 0.0067 (6) | −0.0024 (6) |
C6 | 0.0129 (6) | 0.0157 (7) | 0.0168 (6) | 0.0005 (5) | 0.0059 (5) | −0.0020 (5) |
C7 | 0.0174 (7) | 0.0180 (7) | 0.0158 (6) | 0.0016 (6) | 0.0060 (5) | 0.0016 (5) |
C8 | 0.0247 (8) | 0.0273 (8) | 0.0211 (7) | 0.0003 (7) | 0.0054 (6) | 0.0060 (6) |
C9 | 0.0235 (7) | 0.0200 (7) | 0.0201 (7) | −0.0003 (6) | 0.0118 (6) | 0.0004 (6) |
C10 | 0.0267 (8) | 0.0170 (7) | 0.0237 (7) | 0.0050 (6) | 0.0128 (6) | 0.0022 (6) |
C11 | 0.0293 (9) | 0.0354 (10) | 0.0276 (9) | −0.0107 (8) | −0.0022 (7) | −0.0058 (7) |
C12 | 0.0158 (6) | 0.0146 (6) | 0.0176 (6) | 0.0002 (5) | 0.0071 (5) | 0.0009 (5) |
C13 | 0.0247 (8) | 0.0189 (7) | 0.0204 (7) | 0.0007 (6) | 0.0120 (6) | 0.0006 (6) |
C14 | 0.0187 (7) | 0.0192 (7) | 0.0228 (7) | 0.0020 (6) | 0.0077 (6) | 0.0028 (6) |
C15 | 0.0223 (7) | 0.0176 (7) | 0.0247 (7) | −0.0008 (6) | 0.0103 (6) | 0.0021 (6) |
C16 | 0.0180 (7) | 0.0205 (7) | 0.0156 (6) | 0.0062 (6) | 0.0061 (5) | −0.0008 (5) |
C17 | 0.0181 (7) | 0.0130 (7) | 0.0184 (6) | −0.0007 (5) | 0.0098 (6) | −0.0002 (5) |
C18 | 0.0355 (9) | 0.0243 (8) | 0.0192 (7) | 0.0064 (7) | 0.0172 (7) | 0.0003 (6) |
C19A | 0.062 (4) | 0.0270 (11) | 0.034 (2) | −0.0032 (16) | 0.023 (4) | −0.0066 (10) |
C19B | 0.062 (4) | 0.0270 (11) | 0.034 (2) | −0.0032 (16) | 0.023 (4) | −0.0066 (10) |
C20 | 0.0219 (7) | 0.0190 (7) | 0.0161 (6) | −0.0032 (6) | 0.0067 (6) | 0.0006 (5) |
Al1—O1 | 1.7390 (10) | C11—H11A | 0.9800 |
Al1—O2 | 1.8665 (10) | C11—H11B | 0.9800 |
Al1—O2i | 1.9080 (10) | C11—H11C | 0.9800 |
Al1—C20 | 1.9562 (14) | C12—C13 | 1.5390 (19) |
Al1—O3 | 2.1219 (10) | C12—C15 | 1.5395 (19) |
O1—C1 | 1.3580 (16) | C12—C14 | 1.5418 (19) |
O2—C16 | 1.3932 (16) | C13—H13A | 0.9800 |
O3—C17 | 1.2298 (16) | C13—H13B | 0.9800 |
O4—C17 | 1.3040 (16) | C13—H13C | 0.9800 |
O4—C18 | 1.4705 (16) | C14—H14A | 0.9800 |
C1—C6 | 1.4243 (19) | C14—H14B | 0.9800 |
C1—C2 | 1.4280 (18) | C14—H14C | 0.9800 |
C2—C3 | 1.394 (2) | C15—H15A | 0.9800 |
C2—C7 | 1.539 (2) | C15—H15B | 0.9800 |
C3—C4 | 1.384 (2) | C15—H15C | 0.9800 |
C3—H3 | 0.9500 | C16—C17 | 1.5006 (19) |
C4—C5 | 1.385 (2) | C16—H16A | 0.9900 |
C4—C11 | 1.510 (2) | C16—H16B | 0.9900 |
C5—C6 | 1.3957 (19) | C18—C19B | 1.484 (3) |
C5—H5 | 0.9500 | C18—C19A | 1.485 (3) |
C6—C12 | 1.5371 (18) | C18—H18A | 0.9900 |
C7—C9 | 1.534 (2) | C18—H18B | 0.9900 |
C7—C10 | 1.5397 (19) | C18—H18C | 0.9900 |
C7—C8 | 1.5433 (19) | C18—H18D | 0.9900 |
C8—H8A | 0.9800 | C19A—H19A | 0.9800 |
C8—H8B | 0.9800 | C19A—H19B | 0.9800 |
C8—H8C | 0.9800 | C19A—H19C | 0.9800 |
C9—H9A | 0.9800 | C19B—H19D | 0.9800 |
C9—H9B | 0.9800 | C19B—H19E | 0.9800 |
C9—H9C | 0.9800 | C19B—H19F | 0.9800 |
C10—H10A | 0.9800 | C20—H20A | 0.9800 |
C10—H10B | 0.9800 | C20—H20B | 0.9800 |
C10—H10C | 0.9800 | C20—H20C | 0.9800 |
Al1—O2—Al1i | 107.13 (5) | C6—C12—C13 | 108.71 (11) |
O2—Al1—O2i | 72.87 (5) | C6—C12—C15 | 112.16 (11) |
O2—Al1—O3 | 77.98 (4) | C13—C12—C15 | 106.16 (11) |
O2i—Al1—O3 | 150.25 (4) | C6—C12—C14 | 111.90 (11) |
O1—Al1—C20 | 119.07 (6) | C13—C12—C14 | 111.55 (12) |
O1—Al1—O2 | 125.92 (5) | C15—C12—C14 | 106.24 (11) |
O1—Al1—O2i | 97.48 (5) | C12—C13—H13A | 109.5 |
O2—Al1—C20 | 115.01 (6) | C12—C13—H13B | 109.5 |
O2i—Al1—C20 | 100.39 (5) | H13A—C13—H13B | 109.5 |
O1—Al1—O3 | 94.70 (4) | C12—C13—H13C | 109.5 |
C20—Al1—O3 | 97.16 (5) | H13A—C13—H13C | 109.5 |
C1—O1—Al1 | 162.41 (9) | H13B—C13—H13C | 109.5 |
C16—O2—Al1 | 122.92 (8) | C12—C14—H14A | 109.5 |
C16—O2—Al1i | 129.95 (8) | C12—C14—H14B | 109.5 |
C17—O3—Al1 | 112.54 (8) | H14A—C14—H14B | 109.5 |
C17—O4—C18 | 120.40 (11) | C12—C14—H14C | 109.5 |
O1—C1—C6 | 119.55 (12) | H14A—C14—H14C | 109.5 |
O1—C1—C2 | 121.26 (12) | H14B—C14—H14C | 109.5 |
C6—C1—C2 | 119.15 (12) | C12—C15—H15A | 109.5 |
C3—C2—C1 | 118.20 (13) | C12—C15—H15B | 109.5 |
C3—C2—C7 | 118.99 (12) | H15A—C15—H15B | 109.5 |
C1—C2—C7 | 122.80 (12) | C12—C15—H15C | 109.5 |
C4—C3—C2 | 123.32 (13) | H15A—C15—H15C | 109.5 |
C4—C3—H3 | 118.3 | H15B—C15—H15C | 109.5 |
C2—C3—H3 | 118.3 | O2—C16—C17 | 106.24 (11) |
C3—C4—C5 | 117.31 (13) | O2—C16—H16A | 110.5 |
C3—C4—C11 | 121.75 (14) | C17—C16—H16A | 110.5 |
C5—C4—C11 | 120.92 (14) | O2—C16—H16B | 110.5 |
C4—C5—C6 | 123.19 (14) | C17—C16—H16B | 110.5 |
C4—C5—H5 | 118.4 | H16A—C16—H16B | 108.7 |
C6—C5—H5 | 118.4 | O3—C17—O4 | 126.66 (12) |
C5—C6—C1 | 118.30 (12) | O3—C17—C16 | 119.83 (12) |
C5—C6—C12 | 119.26 (12) | O4—C17—C16 | 113.51 (12) |
C1—C6—C12 | 122.34 (12) | O4—C18—C19B | 108.0 (4) |
C9—C7—C2 | 108.78 (11) | O4—C18—C19A | 107.4 (4) |
C9—C7—C10 | 113.26 (12) | O4—C18—H18A | 110.2 |
C2—C7—C10 | 110.57 (11) | C19A—C18—H18A | 110.2 |
C9—C7—C8 | 105.89 (11) | O4—C18—H18B | 110.2 |
C2—C7—C8 | 113.06 (12) | C19A—C18—H18B | 110.2 |
C10—C7—C8 | 105.25 (12) | H18A—C18—H18B | 108.5 |
C7—C8—H8A | 109.5 | O4—C18—H18C | 110.1 |
C7—C8—H8B | 109.5 | C19B—C18—H18C | 110.1 |
H8A—C8—H8B | 109.5 | O4—C18—H18D | 110.1 |
C7—C8—H8C | 109.5 | C19B—C18—H18D | 110.1 |
H8A—C8—H8C | 109.5 | H18C—C18—H18D | 108.4 |
H8B—C8—H8C | 109.5 | C18—C19A—H19A | 109.5 |
C7—C9—H9A | 109.5 | C18—C19A—H19B | 109.5 |
C7—C9—H9B | 109.5 | H19A—C19A—H19B | 109.5 |
H9A—C9—H9B | 109.5 | C18—C19A—H19C | 109.5 |
C7—C9—H9C | 109.5 | H19A—C19A—H19C | 109.5 |
H9A—C9—H9C | 109.5 | H19B—C19A—H19C | 109.5 |
H9B—C9—H9C | 109.5 | C18—C19B—H19D | 109.5 |
C7—C10—H10A | 109.5 | C18—C19B—H19E | 109.5 |
C7—C10—H10B | 109.5 | H19D—C19B—H19E | 109.5 |
H10A—C10—H10B | 109.5 | C18—C19B—H19F | 109.5 |
C7—C10—H10C | 109.5 | H19D—C19B—H19F | 109.5 |
H10A—C10—H10C | 109.5 | H19E—C19B—H19F | 109.5 |
H10B—C10—H10C | 109.5 | Al1—C20—H20A | 109.5 |
C4—C11—H11A | 109.5 | Al1—C20—H20B | 109.5 |
C4—C11—H11B | 109.5 | H20A—C20—H20B | 109.5 |
H11A—C11—H11B | 109.5 | Al1—C20—H20C | 109.5 |
C4—C11—H11C | 109.5 | H20A—C20—H20C | 109.5 |
H11A—C11—H11C | 109.5 | H20B—C20—H20C | 109.5 |
H11B—C11—H11C | 109.5 | ||
O2—Al1—O1—C1 | 104.5 (3) | O1—C1—C6—C5 | 174.04 (12) |
O2i—Al1—O1—C1 | 178.8 (3) | C2—C1—C6—C5 | −7.89 (19) |
C20—Al1—O1—C1 | −74.9 (3) | O1—C1—C6—C12 | −9.60 (19) |
O3—Al1—O1—C1 | 26.0 (3) | C2—C1—C6—C12 | 168.47 (12) |
O1—Al1—O2—C16 | −92.22 (11) | C3—C2—C7—C9 | 106.90 (14) |
O2i—Al1—O2—C16 | −179.07 (13) | C1—C2—C7—C9 | −71.84 (15) |
C20—Al1—O2—C16 | 87.23 (11) | C3—C2—C7—C10 | −128.14 (13) |
O3—Al1—O2—C16 | −5.13 (10) | C1—C2—C7—C10 | 53.12 (17) |
O1—Al1—O2—Al1i | 86.85 (6) | C3—C2—C7—C8 | −10.43 (18) |
O2i—Al1—O2—Al1i | 0.000 (1) | C1—C2—C7—C8 | 170.83 (12) |
C20—Al1—O2—Al1i | −93.69 (6) | C5—C6—C12—C13 | 119.36 (14) |
O3—Al1—O2—Al1i | 173.94 (5) | C1—C6—C12—C13 | −56.96 (16) |
Al1—O1—C1—C6 | −108.5 (3) | C5—C6—C12—C15 | 2.29 (17) |
Al1—O1—C1—C2 | 73.5 (3) | C1—C6—C12—C15 | −174.04 (12) |
O1—C1—C2—C3 | −174.88 (12) | C5—C6—C12—C14 | −116.99 (14) |
C6—C1—C2—C3 | 7.08 (19) | C1—C6—C12—C14 | 66.68 (16) |
O1—C1—C2—C7 | 3.87 (19) | Al1—O2—C16—C17 | 3.17 (15) |
C6—C1—C2—C7 | −174.16 (12) | Al1i—O2—C16—C17 | −175.68 (8) |
C1—C2—C3—C4 | −1.2 (2) | Al1—O3—C17—O4 | 173.47 (11) |
C7—C2—C3—C4 | 179.97 (13) | Al1—O3—C17—C16 | −6.85 (16) |
C2—C3—C4—C5 | −3.7 (2) | C18—O4—C17—O3 | 0.9 (2) |
C2—C3—C4—C11 | 177.79 (15) | C18—O4—C17—C16 | −178.76 (12) |
C3—C4—C5—C6 | 2.8 (2) | O2—C16—C17—O3 | 3.07 (18) |
C11—C4—C5—C6 | −178.65 (15) | O2—C16—C17—O4 | −177.21 (11) |
C4—C5—C6—C1 | 2.9 (2) | C17—O4—C18—C19B | 111.2 (4) |
C4—C5—C6—C12 | −173.54 (13) | C17—O4—C18—C19A | 134.1 (4) |
Symmetry code: (i) −x+1, −y+1, −z+1. |
D—H···A | D—H | H···A | D···A | D—H···A |
C18—H18C···O3ii | 0.99 | 2.58 | 3.5142 (18) | 158 |
Symmetry code: (ii) −x+1, y, −z+3/2. |
[Zn7(C2H5)6(C7H7O)8] | Dx = 1.511 Mg m−3 |
Mr = 1488.95 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, Pbca | Cell parameters from 9785 reflections |
a = 13.9163 (5) Å | θ = 2.5–32.5° |
b = 20.4248 (7) Å | µ = 2.57 mm−1 |
c = 23.0316 (8) Å | T = 120 K |
V = 6546.4 (4) Å3 | Block, colourless |
Z = 4 | 0.41 × 0.35 × 0.29 mm |
F(000) = 3072 |
Bruker SMART APEXII diffractometer | 9558 independent reflections |
Radiation source: fine-focus sealed tube | 8071 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.034 |
ω scans | θmax = 30.0°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Bruker, 2008) | h = −18→19 |
Tmin = 0.438, Tmax = 0.542 | k = −28→28 |
75283 measured reflections | l = −32→32 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.024 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.055 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0215P)2 + 4.2408P] where P = (Fo2 + 2Fc2)/3 |
9558 reflections | (Δ/σ)max = 0.003 |
395 parameters | Δρmax = 0.39 e Å−3 |
0 restraints | Δρmin = −0.33 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Zn1 | 0.500000 | 0.500000 | 0.500000 | 0.01217 (5) | |
Zn2 | 0.58987 (2) | 0.61185 (2) | 0.42352 (2) | 0.01625 (4) | |
Zn3 | 0.68764 (2) | 0.56805 (2) | 0.53808 (2) | 0.01556 (4) | |
Zn4 | 0.50011 (2) | 0.64765 (2) | 0.54342 (2) | 0.01533 (4) | |
O1 | 0.46396 (7) | 0.59376 (5) | 0.46770 (4) | 0.01436 (19) | |
O2 | 0.63400 (7) | 0.52508 (5) | 0.46377 (4) | 0.01469 (19) | |
O3 | 0.55162 (7) | 0.55696 (5) | 0.57109 (4) | 0.01428 (19) | |
O4 | 0.63210 (7) | 0.65304 (5) | 0.50407 (4) | 0.0161 (2) | |
C1 | 0.61913 (12) | 0.65491 (8) | 0.34936 (7) | 0.0235 (3) | |
H1A | 0.583724 | 0.696939 | 0.348361 | 0.028* | |
H1B | 0.688529 | 0.665583 | 0.349138 | 0.028* | |
C2 | 0.59666 (16) | 0.61829 (10) | 0.29374 (8) | 0.0383 (4) | |
H2A | 0.609562 | 0.646694 | 0.260343 | 0.057* | |
H2B | 0.528825 | 0.605411 | 0.293629 | 0.057* | |
H2C | 0.637072 | 0.579093 | 0.291291 | 0.057* | |
C3 | 0.81718 (11) | 0.55251 (8) | 0.56917 (7) | 0.0248 (3) | |
H3A | 0.848866 | 0.519830 | 0.543855 | 0.030* | |
H3B | 0.853837 | 0.593830 | 0.565386 | 0.030* | |
C4 | 0.82737 (15) | 0.52919 (11) | 0.63135 (9) | 0.0412 (5) | |
H4A | 0.895302 | 0.520974 | 0.639870 | 0.062* | |
H4B | 0.790672 | 0.488672 | 0.636605 | 0.062* | |
H4C | 0.802729 | 0.562849 | 0.657764 | 0.062* | |
C5 | 0.40653 (12) | 0.71151 (8) | 0.57355 (7) | 0.0247 (3) | |
H5A | 0.424689 | 0.754922 | 0.557880 | 0.030* | |
H5B | 0.343271 | 0.700320 | 0.556573 | 0.030* | |
C6 | 0.39219 (18) | 0.71948 (12) | 0.63788 (9) | 0.0511 (6) | |
H6A | 0.342763 | 0.752701 | 0.645016 | 0.077* | |
H6B | 0.452717 | 0.733281 | 0.655859 | 0.077* | |
H6C | 0.371738 | 0.677665 | 0.654686 | 0.077* | |
C7 | 0.36944 (10) | 0.60644 (7) | 0.44480 (6) | 0.0165 (3) | |
H7A | 0.327370 | 0.621531 | 0.476771 | 0.020* | |
H7B | 0.342369 | 0.565035 | 0.429571 | 0.020* | |
C8 | 0.36850 (10) | 0.65694 (7) | 0.39715 (6) | 0.0166 (3) | |
C9 | 0.33533 (12) | 0.64208 (8) | 0.34185 (7) | 0.0244 (3) | |
H9 | 0.315180 | 0.598704 | 0.333275 | 0.029* | |
C10 | 0.33117 (14) | 0.68966 (9) | 0.29891 (7) | 0.0307 (4) | |
H10 | 0.308091 | 0.678781 | 0.261308 | 0.037* | |
C11 | 0.36055 (12) | 0.75277 (8) | 0.31084 (7) | 0.0274 (3) | |
H11 | 0.358304 | 0.785303 | 0.281391 | 0.033* | |
C12 | 0.39331 (12) | 0.76856 (8) | 0.36582 (7) | 0.0251 (3) | |
H12 | 0.413254 | 0.812041 | 0.374137 | 0.030* | |
C13 | 0.39710 (11) | 0.72112 (7) | 0.40881 (7) | 0.0213 (3) | |
H13 | 0.419338 | 0.732378 | 0.446504 | 0.026* | |
C14 | 0.69587 (11) | 0.47650 (7) | 0.43833 (6) | 0.0183 (3) | |
H14A | 0.656066 | 0.439885 | 0.423677 | 0.022* | |
H14B | 0.738948 | 0.458867 | 0.468750 | 0.022* | |
C15 | 0.75593 (11) | 0.50283 (7) | 0.38929 (7) | 0.0203 (3) | |
C16 | 0.81634 (13) | 0.55593 (9) | 0.39759 (8) | 0.0322 (4) | |
H16 | 0.819609 | 0.576513 | 0.434524 | 0.039* | |
C17 | 0.87241 (15) | 0.57927 (11) | 0.35177 (10) | 0.0448 (5) | |
H17 | 0.913216 | 0.616021 | 0.357349 | 0.054* | |
C18 | 0.86840 (16) | 0.54888 (12) | 0.29852 (9) | 0.0502 (6) | |
H18 | 0.906340 | 0.564852 | 0.267296 | 0.060* | |
C19 | 0.81003 (17) | 0.49574 (14) | 0.29031 (9) | 0.0531 (6) | |
H19 | 0.808579 | 0.474401 | 0.253665 | 0.064* | |
C20 | 0.75310 (14) | 0.47304 (11) | 0.33530 (8) | 0.0359 (4) | |
H20 | 0.711729 | 0.436711 | 0.329088 | 0.043* | |
C21 | 0.53478 (12) | 0.53288 (7) | 0.62841 (6) | 0.0187 (3) | |
H21A | 0.578707 | 0.495664 | 0.635751 | 0.022* | |
H21B | 0.468166 | 0.516065 | 0.630638 | 0.022* | |
C22 | 0.54884 (11) | 0.58323 (7) | 0.67550 (6) | 0.0176 (3) | |
C23 | 0.49784 (12) | 0.57583 (8) | 0.72721 (7) | 0.0245 (3) | |
H23 | 0.452966 | 0.541066 | 0.731165 | 0.029* | |
C24 | 0.51226 (15) | 0.61887 (9) | 0.77281 (8) | 0.0345 (4) | |
H24 | 0.477983 | 0.613030 | 0.808101 | 0.041* | |
C25 | 0.57620 (15) | 0.67030 (9) | 0.76734 (8) | 0.0367 (4) | |
H25 | 0.585720 | 0.699784 | 0.798724 | 0.044* | |
C26 | 0.62617 (13) | 0.67864 (9) | 0.71606 (8) | 0.0314 (4) | |
H26 | 0.669463 | 0.714301 | 0.711935 | 0.038* | |
C27 | 0.61321 (12) | 0.63491 (8) | 0.67046 (7) | 0.0235 (3) | |
H27 | 0.648673 | 0.640416 | 0.635552 | 0.028* | |
C28 | 0.69878 (11) | 0.70730 (7) | 0.50334 (8) | 0.0265 (3) | |
H28A | 0.738109 | 0.704796 | 0.467594 | 0.032* | |
H28B | 0.742709 | 0.703359 | 0.536972 | 0.032* | |
C29 | 0.65014 (11) | 0.77258 (7) | 0.50558 (8) | 0.0239 (3) | |
C30A | 0.6403 (5) | 0.7980 (3) | 0.5626 (3) | 0.0315 (10) | 0.622 (6) |
H30A | 0.665294 | 0.774756 | 0.594985 | 0.038* | 0.622 (6) |
C31A | 0.5928 (4) | 0.8580 (3) | 0.5702 (3) | 0.0481 (14) | 0.622 (6) |
H31A | 0.585279 | 0.875671 | 0.608127 | 0.058* | 0.622 (6) |
C32A | 0.5566 (4) | 0.8918 (3) | 0.5222 (3) | 0.0537 (19) | 0.622 (6) |
H32A | 0.522712 | 0.931728 | 0.527460 | 0.064* | 0.622 (6) |
C33A | 0.5702 (4) | 0.8671 (3) | 0.4674 (3) | 0.0469 (14) | 0.622 (6) |
H33A | 0.548872 | 0.890924 | 0.434437 | 0.056* | 0.622 (6) |
C34A | 0.6162 (5) | 0.8060 (4) | 0.4604 (3) | 0.0316 (12) | 0.622 (6) |
H34A | 0.623117 | 0.788312 | 0.422439 | 0.038* | 0.622 (6) |
C30B | 0.6217 (9) | 0.8103 (6) | 0.5519 (6) | 0.0315 (10) | 0.378 (6) |
H30B | 0.627972 | 0.793120 | 0.590048 | 0.038* | 0.378 (6) |
C31B | 0.5844 (9) | 0.8723 (5) | 0.5447 (5) | 0.0481 (14) | 0.378 (6) |
H31B | 0.569423 | 0.898344 | 0.577594 | 0.058* | 0.378 (6) |
C32B | 0.5695 (7) | 0.8957 (5) | 0.4912 (5) | 0.0537 (19) | 0.378 (6) |
H32B | 0.540897 | 0.937667 | 0.487170 | 0.064* | 0.378 (6) |
C33B | 0.5937 (7) | 0.8614 (5) | 0.4418 (5) | 0.0469 (14) | 0.378 (6) |
H33B | 0.581289 | 0.879622 | 0.404560 | 0.056* | 0.378 (6) |
C34B | 0.6354 (10) | 0.8014 (8) | 0.4466 (6) | 0.0316 (12) | 0.378 (6) |
H34B | 0.654954 | 0.778093 | 0.412860 | 0.038* | 0.378 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.01229 (10) | 0.01109 (9) | 0.01314 (10) | −0.00114 (8) | 0.00099 (8) | 0.00026 (7) |
Zn2 | 0.01630 (8) | 0.01636 (8) | 0.01610 (8) | −0.00198 (6) | 0.00180 (6) | 0.00330 (6) |
Zn3 | 0.01291 (8) | 0.01511 (7) | 0.01865 (8) | −0.00022 (6) | −0.00094 (6) | −0.00047 (6) |
Zn4 | 0.01456 (8) | 0.01290 (7) | 0.01852 (8) | 0.00077 (6) | 0.00031 (6) | −0.00188 (6) |
O1 | 0.0126 (5) | 0.0138 (4) | 0.0167 (5) | −0.0005 (4) | −0.0009 (4) | 0.0020 (4) |
O2 | 0.0136 (5) | 0.0136 (4) | 0.0169 (5) | 0.0001 (4) | 0.0029 (4) | −0.0003 (4) |
O3 | 0.0157 (5) | 0.0137 (4) | 0.0134 (4) | −0.0006 (4) | 0.0008 (4) | 0.0002 (3) |
O4 | 0.0141 (5) | 0.0124 (4) | 0.0218 (5) | −0.0035 (4) | 0.0002 (4) | 0.0010 (4) |
C1 | 0.0266 (8) | 0.0224 (7) | 0.0215 (7) | −0.0033 (6) | 0.0026 (6) | 0.0062 (6) |
C2 | 0.0462 (12) | 0.0482 (11) | 0.0205 (8) | −0.0070 (9) | 0.0028 (8) | 0.0012 (8) |
C3 | 0.0167 (7) | 0.0244 (8) | 0.0332 (9) | 0.0026 (6) | −0.0041 (6) | −0.0029 (6) |
C4 | 0.0323 (10) | 0.0514 (12) | 0.0400 (11) | 0.0011 (9) | −0.0170 (9) | 0.0031 (9) |
C5 | 0.0238 (8) | 0.0194 (7) | 0.0309 (8) | 0.0055 (6) | 0.0018 (7) | −0.0023 (6) |
C6 | 0.0640 (15) | 0.0543 (13) | 0.0348 (11) | 0.0368 (12) | 0.0078 (10) | −0.0049 (9) |
C7 | 0.0137 (6) | 0.0165 (6) | 0.0195 (6) | −0.0011 (5) | −0.0014 (5) | 0.0029 (5) |
C8 | 0.0114 (6) | 0.0190 (6) | 0.0193 (7) | 0.0022 (5) | 0.0006 (5) | 0.0033 (5) |
C9 | 0.0281 (9) | 0.0220 (7) | 0.0231 (8) | 0.0004 (6) | −0.0053 (6) | 0.0004 (6) |
C10 | 0.0382 (10) | 0.0339 (9) | 0.0200 (8) | 0.0024 (8) | −0.0069 (7) | 0.0044 (7) |
C11 | 0.0273 (9) | 0.0296 (8) | 0.0251 (8) | 0.0053 (7) | 0.0001 (7) | 0.0118 (7) |
C12 | 0.0262 (8) | 0.0195 (7) | 0.0295 (8) | 0.0000 (6) | 0.0023 (7) | 0.0069 (6) |
C13 | 0.0226 (8) | 0.0207 (7) | 0.0206 (7) | −0.0020 (6) | −0.0007 (6) | 0.0025 (6) |
C14 | 0.0190 (7) | 0.0150 (6) | 0.0211 (7) | 0.0002 (5) | 0.0058 (6) | −0.0003 (5) |
C15 | 0.0170 (7) | 0.0226 (7) | 0.0212 (7) | 0.0054 (6) | 0.0045 (6) | 0.0026 (6) |
C16 | 0.0311 (9) | 0.0302 (9) | 0.0352 (9) | −0.0039 (7) | 0.0129 (8) | 0.0029 (7) |
C17 | 0.0299 (10) | 0.0421 (11) | 0.0623 (14) | 0.0000 (9) | 0.0204 (10) | 0.0209 (10) |
C18 | 0.0349 (11) | 0.0768 (16) | 0.0389 (11) | 0.0217 (11) | 0.0231 (9) | 0.0293 (11) |
C19 | 0.0420 (13) | 0.0930 (19) | 0.0244 (9) | 0.0135 (13) | 0.0133 (9) | 0.0001 (11) |
C20 | 0.0273 (9) | 0.0542 (12) | 0.0263 (9) | 0.0053 (9) | 0.0065 (7) | −0.0079 (8) |
C21 | 0.0249 (8) | 0.0169 (6) | 0.0142 (6) | −0.0019 (6) | 0.0009 (6) | −0.0005 (5) |
C22 | 0.0184 (7) | 0.0176 (6) | 0.0168 (6) | 0.0034 (5) | −0.0014 (5) | −0.0020 (5) |
C23 | 0.0292 (9) | 0.0231 (7) | 0.0213 (7) | 0.0004 (6) | 0.0046 (6) | −0.0030 (6) |
C24 | 0.0459 (11) | 0.0347 (9) | 0.0230 (8) | 0.0001 (8) | 0.0103 (8) | −0.0096 (7) |
C25 | 0.0446 (12) | 0.0366 (10) | 0.0288 (9) | −0.0025 (8) | 0.0021 (8) | −0.0179 (8) |
C26 | 0.0282 (9) | 0.0303 (9) | 0.0358 (9) | −0.0068 (7) | −0.0001 (7) | −0.0130 (7) |
C27 | 0.0209 (8) | 0.0264 (8) | 0.0231 (7) | −0.0025 (6) | 0.0024 (6) | −0.0051 (6) |
C28 | 0.0169 (7) | 0.0164 (7) | 0.0463 (10) | −0.0056 (6) | −0.0026 (7) | 0.0013 (7) |
C29 | 0.0163 (7) | 0.0147 (6) | 0.0409 (9) | −0.0062 (5) | −0.0014 (7) | −0.0022 (6) |
C30A | 0.022 (3) | 0.023 (3) | 0.049 (3) | 0.0004 (17) | −0.0027 (18) | −0.0082 (19) |
C31A | 0.0339 (17) | 0.031 (2) | 0.080 (4) | −0.0042 (17) | 0.005 (3) | −0.025 (3) |
C32A | 0.0207 (19) | 0.0223 (13) | 0.118 (6) | 0.0013 (12) | −0.002 (3) | −0.016 (3) |
C33A | 0.034 (3) | 0.0245 (15) | 0.082 (5) | −0.0024 (17) | −0.020 (2) | 0.009 (3) |
C34A | 0.027 (3) | 0.0264 (16) | 0.041 (4) | −0.008 (2) | −0.005 (2) | 0.007 (2) |
C30B | 0.022 (3) | 0.023 (3) | 0.049 (3) | 0.0004 (17) | −0.0027 (18) | −0.0082 (19) |
C31B | 0.0339 (17) | 0.031 (2) | 0.080 (4) | −0.0042 (17) | 0.005 (3) | −0.025 (3) |
C32B | 0.0207 (19) | 0.0223 (13) | 0.118 (6) | 0.0013 (12) | −0.002 (3) | −0.016 (3) |
C33B | 0.034 (3) | 0.0245 (15) | 0.082 (5) | −0.0024 (17) | −0.020 (2) | 0.009 (3) |
C34B | 0.027 (3) | 0.0264 (16) | 0.041 (4) | −0.008 (2) | −0.005 (2) | 0.007 (2) |
Zn1—O1 | 2.1148 (9) | C11—H11 | 0.9500 |
Zn1—O2 | 2.1062 (10) | C12—C13 | 1.386 (2) |
Zn1—O3 | 2.1332 (9) | C12—H12 | 0.9500 |
Zn1—O2i | 2.1062 (10) | C13—H13 | 0.9500 |
Zn1—O1i | 2.1149 (9) | C14—C15 | 1.504 (2) |
Zn1—O3i | 2.1332 (9) | C14—H14A | 0.9900 |
Zn1—Zn3i | 3.0854 (2) | C14—H14B | 0.9900 |
Zn1—Zn3 | 3.0854 (2) | C15—C20 | 1.385 (2) |
Zn1—Zn2i | 3.1442 (2) | C15—C16 | 1.385 (2) |
Zn1—Zn2 | 3.1443 (2) | C16—C17 | 1.396 (2) |
Zn2—O1 | 2.0596 (10) | C16—H16 | 0.9500 |
Zn2—O2 | 2.0922 (10) | C17—C18 | 1.376 (3) |
Zn2—O4 | 2.1203 (10) | C17—H17 | 0.9500 |
Zn2—Zn3 | 3.1005 (2) | C18—C19 | 1.369 (4) |
Zn2—Zn4 | 3.1180 (2) | C18—H18 | 0.9500 |
Zn3—O2 | 2.0631 (10) | C19—C20 | 1.384 (3) |
Zn3—O3 | 2.0524 (10) | C19—H19 | 0.9500 |
Zn3—O4 | 2.0553 (10) | C20—H20 | 0.9500 |
Zn3—Zn4 | 3.0771 (2) | C21—C22 | 1.5072 (19) |
Zn4—O1 | 2.1228 (10) | C21—H21A | 0.9900 |
Zn4—O3 | 2.0858 (10) | C21—H21B | 0.9900 |
Zn4—O4 | 2.0511 (10) | C22—C27 | 1.389 (2) |
Zn2—C1 | 1.9637 (15) | C22—C23 | 1.395 (2) |
Zn3—C3 | 1.9655 (16) | C23—C24 | 1.384 (2) |
Zn4—C5 | 1.9695 (15) | C23—H23 | 0.9500 |
O1—C7 | 1.4407 (17) | C24—C25 | 1.382 (3) |
O2—C14 | 1.4385 (17) | C24—H24 | 0.9500 |
O3—C21 | 1.4282 (16) | C25—C26 | 1.381 (3) |
O4—C28 | 1.4456 (17) | C25—H25 | 0.9500 |
C1—C2 | 1.516 (2) | C26—C27 | 1.390 (2) |
C1—H1A | 0.9900 | C26—H26 | 0.9500 |
C1—H1B | 0.9900 | C27—H27 | 0.9500 |
C2—H2A | 0.9800 | C28—C29 | 1.496 (2) |
C2—H2B | 0.9800 | C28—H28A | 0.9900 |
C2—H2C | 0.9800 | C28—H28B | 0.9900 |
C3—C4 | 1.516 (3) | C29—C34A | 1.332 (9) |
C3—H3A | 0.9900 | C29—C30B | 1.374 (15) |
C3—H3B | 0.9900 | C29—C30A | 1.418 (8) |
C4—H4A | 0.9800 | C29—C34B | 1.495 (16) |
C4—H4B | 0.9800 | C30A—C31A | 1.404 (7) |
C4—H4C | 0.9800 | C30A—H30A | 0.9500 |
C5—C6 | 1.504 (3) | C31A—C32A | 1.398 (8) |
C5—H5A | 0.9900 | C31A—H31A | 0.9500 |
C5—H5B | 0.9900 | C32A—C33A | 1.372 (7) |
C6—H6A | 0.9800 | C32A—H32A | 0.9500 |
C6—H6B | 0.9800 | C33A—C34A | 1.411 (9) |
C6—H6C | 0.9800 | C33A—H33A | 0.9500 |
C7—C8 | 1.5061 (19) | C34A—H34A | 0.9500 |
C7—H7A | 0.9900 | C30B—C31B | 1.379 (13) |
C7—H7B | 0.9900 | C30B—H30B | 0.9500 |
C8—C9 | 1.388 (2) | C31B—C32B | 1.336 (15) |
C8—C13 | 1.396 (2) | C31B—H31B | 0.9500 |
C9—C10 | 1.388 (2) | C32B—C33B | 1.379 (12) |
C9—H9 | 0.9500 | C32B—H32B | 0.9500 |
C10—C11 | 1.380 (3) | C33B—C34B | 1.362 (19) |
C10—H10 | 0.9500 | C33B—H33B | 0.9500 |
C11—C12 | 1.384 (2) | C34B—H34B | 0.9500 |
O2—Zn1—O1 | 81.39 (4) | C4—C3—Zn3 | 118.74 (13) |
O2—Zn1—O1i | 98.61 (4) | C4—C3—H3A | 107.6 |
O1—Zn1—O3 | 81.72 (4) | Zn3—C3—H3A | 107.6 |
O1—Zn1—O3i | 98.28 (4) | C4—C3—H3B | 107.6 |
O2—Zn1—O3 | 82.72 (4) | Zn3—C3—H3B | 107.6 |
O2—Zn1—O3i | 97.28 (4) | H3A—C3—H3B | 107.1 |
O2i—Zn1—O2 | 180.0 | C3—C4—H4A | 109.5 |
O2i—Zn1—O1 | 98.61 (4) | C3—C4—H4B | 109.5 |
O2i—Zn1—O1i | 81.39 (4) | H4A—C4—H4B | 109.5 |
O1—Zn1—O1i | 180.00 (2) | C3—C4—H4C | 109.5 |
O2i—Zn1—O3i | 82.72 (4) | H4A—C4—H4C | 109.5 |
O1i—Zn1—O3i | 81.72 (4) | H4B—C4—H4C | 109.5 |
O2i—Zn1—O3 | 97.29 (4) | C6—C5—Zn4 | 120.43 (12) |
O1i—Zn1—O3 | 98.28 (4) | C6—C5—H5A | 107.2 |
O3i—Zn1—O3 | 180.0 | Zn4—C5—H5A | 107.2 |
O2i—Zn1—Zn3i | 41.73 (3) | C6—C5—H5B | 107.2 |
O2—Zn1—Zn3i | 138.27 (3) | Zn4—C5—H5B | 107.2 |
O1—Zn1—Zn3i | 96.16 (3) | H5A—C5—H5B | 106.9 |
O1i—Zn1—Zn3i | 83.84 (3) | C5—C6—H6A | 109.5 |
O3i—Zn1—Zn3i | 41.51 (3) | C5—C6—H6B | 109.5 |
O3—Zn1—Zn3i | 138.49 (3) | H6A—C6—H6B | 109.5 |
O2i—Zn1—Zn3 | 138.27 (3) | C5—C6—H6C | 109.5 |
O2—Zn1—Zn3 | 41.73 (3) | H6A—C6—H6C | 109.5 |
O1—Zn1—Zn3 | 83.84 (3) | H6B—C6—H6C | 109.5 |
O1i—Zn1—Zn3 | 96.16 (3) | O1—C7—C8 | 113.44 (12) |
O3i—Zn1—Zn3 | 138.49 (3) | O1—C7—H7A | 108.9 |
O3—Zn1—Zn3 | 41.51 (3) | C8—C7—H7A | 108.9 |
Zn3i—Zn1—Zn3 | 180.0 | O1—C7—H7B | 108.9 |
O2i—Zn1—Zn2i | 41.33 (3) | C8—C7—H7B | 108.9 |
O2—Zn1—Zn2i | 138.67 (3) | H7A—C7—H7B | 107.7 |
O1—Zn1—Zn2i | 139.53 (3) | C9—C8—C13 | 118.45 (13) |
O1i—Zn1—Zn2i | 40.47 (3) | C9—C8—C7 | 121.44 (13) |
O3i—Zn1—Zn2i | 84.25 (3) | C13—C8—C7 | 120.03 (13) |
O3—Zn1—Zn2i | 95.75 (3) | C10—C9—C8 | 120.97 (15) |
Zn3i—Zn1—Zn2i | 59.687 (5) | C10—C9—H9 | 119.5 |
Zn3—Zn1—Zn2i | 120.313 (5) | C8—C9—H9 | 119.5 |
O2i—Zn1—Zn2 | 138.66 (3) | C11—C10—C9 | 119.99 (16) |
O2—Zn1—Zn2 | 41.34 (3) | C11—C10—H10 | 120.0 |
O1—Zn1—Zn2 | 40.47 (3) | C9—C10—H10 | 120.0 |
O1i—Zn1—Zn2 | 139.53 (3) | C10—C11—C12 | 119.83 (15) |
O3i—Zn1—Zn2 | 95.75 (3) | C10—C11—H11 | 120.1 |
O3—Zn1—Zn2 | 84.25 (3) | C12—C11—H11 | 120.1 |
Zn3i—Zn1—Zn2 | 120.313 (4) | C11—C12—C13 | 120.21 (15) |
Zn3—Zn1—Zn2 | 59.687 (5) | C11—C12—H12 | 119.9 |
Zn2i—Zn1—Zn2 | 180.0 | C13—C12—H12 | 119.9 |
C1—Zn2—O1 | 133.35 (6) | C12—C13—C8 | 120.54 (15) |
C1—Zn2—O2 | 134.74 (6) | C12—C13—H13 | 119.7 |
O1—Zn2—O2 | 83.04 (4) | C8—C13—H13 | 119.7 |
C1—Zn2—O4 | 121.72 (5) | O2—C14—C15 | 113.07 (12) |
O1—Zn2—O4 | 82.80 (4) | O2—C14—H14A | 109.0 |
O2—Zn2—O4 | 82.36 (4) | C15—C14—H14A | 109.0 |
C1—Zn2—Zn3 | 141.11 (5) | O2—C14—H14B | 109.0 |
O1—Zn2—Zn3 | 84.32 (3) | C15—C14—H14B | 109.0 |
O2—Zn2—Zn3 | 41.38 (3) | H14A—C14—H14B | 107.8 |
O4—Zn2—Zn3 | 41.25 (3) | C20—C15—C16 | 119.02 (16) |
C1—Zn2—Zn4 | 138.45 (5) | C20—C15—C14 | 120.08 (15) |
O1—Zn2—Zn4 | 42.58 (3) | C16—C15—C14 | 120.88 (14) |
O2—Zn2—Zn4 | 85.63 (3) | C15—C16—C17 | 120.13 (19) |
O4—Zn2—Zn4 | 40.79 (3) | C15—C16—H16 | 119.9 |
Zn3—Zn2—Zn4 | 59.316 (6) | C17—C16—H16 | 119.9 |
C1—Zn2—Zn1 | 153.53 (5) | C18—C17—C16 | 119.8 (2) |
O1—Zn2—Zn1 | 41.80 (3) | C18—C17—H17 | 120.1 |
O2—Zn2—Zn1 | 41.67 (3) | C16—C17—H17 | 120.1 |
O4—Zn2—Zn1 | 84.74 (3) | C19—C18—C17 | 120.34 (18) |
Zn3—Zn2—Zn1 | 59.214 (4) | C19—C18—H18 | 119.8 |
Zn4—Zn2—Zn1 | 60.975 (5) | C17—C18—H18 | 119.8 |
C3—Zn3—O3 | 133.87 (6) | C18—C19—C20 | 120.1 (2) |
C3—Zn3—O4 | 128.33 (6) | C18—C19—H19 | 119.9 |
C3—Zn3—O2 | 124.43 (6) | C20—C19—H19 | 119.9 |
O3—Zn3—O2 | 85.79 (4) | C19—C20—C15 | 120.6 (2) |
O4—Zn3—O2 | 84.67 (4) | C19—C20—H20 | 119.7 |
O3—Zn3—O4 | 83.54 (4) | C15—C20—H20 | 119.7 |
C3—Zn3—Zn4 | 148.06 (5) | O3—C21—C22 | 114.13 (12) |
O3—Zn3—Zn4 | 42.38 (3) | O3—C21—H21A | 108.7 |
O4—Zn3—Zn4 | 41.41 (3) | C22—C21—H21A | 108.7 |
O2—Zn3—Zn4 | 87.20 (3) | O3—C21—H21B | 108.7 |
C3—Zn3—Zn1 | 143.80 (5) | C22—C21—H21B | 108.7 |
O3—Zn3—Zn1 | 43.53 (3) | H21A—C21—H21B | 107.6 |
O4—Zn3—Zn1 | 87.36 (3) | C27—C22—C23 | 118.80 (14) |
O2—Zn3—Zn1 | 42.81 (3) | C27—C22—C21 | 122.81 (13) |
Zn4—Zn3—Zn1 | 62.072 (5) | C23—C22—C21 | 118.32 (14) |
C3—Zn3—Zn2 | 139.39 (5) | C24—C23—C22 | 120.35 (16) |
O3—Zn3—Zn2 | 86.70 (3) | C24—C23—H23 | 119.8 |
O4—Zn3—Zn2 | 42.86 (3) | C22—C23—H23 | 119.8 |
O2—Zn3—Zn2 | 42.10 (3) | C25—C24—C23 | 120.46 (16) |
Zn4—Zn3—Zn2 | 60.624 (6) | C25—C24—H24 | 119.8 |
Zn1—Zn3—Zn2 | 61.099 (5) | C23—C24—H24 | 119.8 |
C5—Zn4—O4 | 135.42 (6) | C26—C25—C24 | 119.71 (16) |
C5—Zn4—O3 | 135.05 (6) | C26—C25—H25 | 120.1 |
C5—Zn4—O1 | 118.43 (6) | C24—C25—H25 | 120.1 |
O3—Zn4—O1 | 82.65 (4) | C25—C26—C27 | 120.09 (16) |
O4—Zn4—O1 | 82.94 (4) | C25—C26—H26 | 120.0 |
O4—Zn4—O3 | 82.82 (4) | C27—C26—H26 | 120.0 |
C5—Zn4—Zn3 | 157.64 (5) | C22—C27—C26 | 120.57 (15) |
O4—Zn4—Zn3 | 41.52 (3) | C22—C27—H27 | 119.7 |
O3—Zn4—Zn3 | 41.55 (3) | C26—C27—H27 | 119.7 |
O1—Zn4—Zn3 | 83.93 (3) | O4—C28—C29 | 113.10 (13) |
C5—Zn4—Zn2 | 137.08 (5) | O4—C28—H28A | 109.0 |
O4—Zn4—Zn2 | 42.48 (3) | C29—C28—H28A | 109.0 |
O3—Zn4—Zn2 | 85.68 (3) | O4—C28—H28B | 109.0 |
O1—Zn4—Zn2 | 41.03 (3) | C29—C28—H28B | 109.0 |
Zn3—Zn4—Zn2 | 60.059 (5) | H28A—C28—H28B | 107.8 |
C7—O1—Zn2 | 124.31 (8) | C34A—C29—C30A | 120.2 (4) |
C7—O1—Zn1 | 120.53 (8) | C30B—C29—C34B | 116.5 (7) |
Zn2—O1—Zn1 | 97.73 (4) | C34A—C29—C28 | 126.2 (3) |
C7—O1—Zn4 | 115.09 (8) | C30B—C29—C28 | 131.0 (4) |
Zn2—O1—Zn4 | 96.39 (4) | C30A—C29—C28 | 113.7 (2) |
Zn1—O1—Zn4 | 97.14 (4) | C34B—C29—C28 | 112.4 (6) |
C14—O2—Zn3 | 114.51 (8) | C31A—C30A—C29 | 118.8 (4) |
C14—O2—Zn2 | 125.41 (8) | C31A—C30A—H30A | 120.6 |
Zn3—O2—Zn2 | 96.51 (4) | C29—C30A—H30A | 120.6 |
C14—O2—Zn1 | 121.57 (8) | C32A—C31A—C30A | 120.1 (5) |
Zn3—O2—Zn1 | 95.46 (4) | C32A—C31A—H31A | 120.0 |
Zn2—O2—Zn1 | 96.99 (4) | C30A—C31A—H31A | 120.0 |
C21—O3—Zn3 | 122.12 (9) | C33A—C32A—C31A | 119.8 (5) |
C21—O3—Zn4 | 122.13 (8) | C33A—C32A—H32A | 120.1 |
Zn3—O3—Zn4 | 96.07 (4) | C31A—C32A—H32A | 120.1 |
C21—O3—Zn1 | 117.80 (8) | C32A—C33A—C34A | 119.6 (6) |
Zn3—O3—Zn1 | 94.96 (4) | C32A—C33A—H33A | 120.2 |
Zn4—O3—Zn1 | 97.71 (4) | C34A—C33A—H33A | 120.2 |
C28—O4—Zn4 | 128.40 (9) | C29—C34A—C33A | 121.6 (5) |
C28—O4—Zn3 | 114.24 (9) | C29—C34A—H34A | 119.2 |
Zn4—O4—Zn3 | 97.07 (4) | C33A—C34A—H34A | 119.2 |
C28—O4—Zn2 | 118.16 (10) | C29—C30B—C31B | 122.0 (10) |
Zn4—O4—Zn2 | 96.73 (4) | C29—C30B—H30B | 119.0 |
Zn3—O4—Zn2 | 95.88 (4) | C31B—C30B—H30B | 119.0 |
C2—C1—Zn2 | 118.11 (12) | C32B—C31B—C30B | 119.9 (10) |
C2—C1—H1A | 107.8 | C32B—C31B—H31B | 120.1 |
Zn2—C1—H1A | 107.8 | C30B—C31B—H31B | 120.1 |
C2—C1—H1B | 107.8 | C31B—C32B—C33B | 122.8 (10) |
Zn2—C1—H1B | 107.8 | C31B—C32B—H32B | 118.6 |
H1A—C1—H1B | 107.1 | C33B—C32B—H32B | 118.6 |
C1—C2—H2A | 109.5 | C34B—C33B—C32B | 119.6 (11) |
C1—C2—H2B | 109.5 | C34B—C33B—H33B | 120.2 |
H2A—C2—H2B | 109.5 | C32B—C33B—H33B | 120.2 |
C1—C2—H2C | 109.5 | C33B—C34B—C29 | 119.1 (9) |
H2A—C2—H2C | 109.5 | C33B—C34B—H34B | 120.4 |
H2B—C2—H2C | 109.5 | C29—C34B—H34B | 120.4 |
Zn2—O1—C7—C8 | −22.61 (16) | C27—C22—C23—C24 | −0.8 (2) |
Zn1—O1—C7—C8 | −148.87 (9) | C21—C22—C23—C24 | 176.55 (16) |
Zn4—O1—C7—C8 | 95.31 (12) | C22—C23—C24—C25 | 1.0 (3) |
O1—C7—C8—C9 | 120.11 (15) | C23—C24—C25—C26 | −0.2 (3) |
O1—C7—C8—C13 | −62.97 (18) | C24—C25—C26—C27 | −0.9 (3) |
C13—C8—C9—C10 | 0.4 (2) | C23—C22—C27—C26 | −0.3 (2) |
C7—C8—C9—C10 | 177.39 (15) | C21—C22—C27—C26 | −177.53 (15) |
C8—C9—C10—C11 | 0.2 (3) | C25—C26—C27—C22 | 1.2 (3) |
C9—C10—C11—C12 | −0.6 (3) | Zn4—O4—C28—C29 | −31.3 (2) |
C10—C11—C12—C13 | 0.3 (3) | Zn3—O4—C28—C29 | −153.19 (12) |
C11—C12—C13—C8 | 0.3 (2) | Zn2—O4—C28—C29 | 95.18 (15) |
C9—C8—C13—C12 | −0.7 (2) | O4—C28—C29—C34A | −85.6 (5) |
C7—C8—C13—C12 | −177.71 (14) | O4—C28—C29—C30B | 88.2 (8) |
Zn3—O2—C14—C15 | −97.35 (12) | O4—C28—C29—C30A | 93.4 (4) |
Zn2—O2—C14—C15 | 21.14 (17) | O4—C28—C29—C34B | −95.0 (7) |
Zn1—O2—C14—C15 | 148.88 (10) | C34A—C29—C30A—C31A | 1.1 (9) |
O2—C14—C15—C20 | −124.89 (16) | C28—C29—C30A—C31A | −177.9 (5) |
O2—C14—C15—C16 | 56.6 (2) | C29—C30A—C31A—C32A | −0.3 (9) |
C20—C15—C16—C17 | 0.8 (3) | C30A—C31A—C32A—C33A | −2.0 (9) |
C14—C15—C16—C17 | 179.26 (16) | C31A—C32A—C33A—C34A | 3.4 (8) |
C15—C16—C17—C18 | −0.8 (3) | C30A—C29—C34A—C33A | 0.3 (9) |
C16—C17—C18—C19 | −0.3 (3) | C28—C29—C34A—C33A | 179.2 (4) |
C17—C18—C19—C20 | 1.3 (3) | C32A—C33A—C34A—C29 | −2.5 (9) |
C18—C19—C20—C15 | −1.3 (3) | C34B—C29—C30B—C31B | −2.0 (16) |
C16—C15—C20—C19 | 0.3 (3) | C28—C29—C30B—C31B | 174.6 (8) |
C14—C15—C20—C19 | −178.22 (18) | C29—C30B—C31B—C32B | 4.2 (18) |
Zn3—O3—C21—C22 | 79.13 (14) | C30B—C31B—C32B—C33B | −2.9 (17) |
Zn4—O3—C21—C22 | −43.68 (16) | C31B—C32B—C33B—C34B | −0.6 (16) |
Zn1—O3—C21—C22 | −164.36 (10) | C32B—C33B—C34B—C29 | 2.7 (17) |
O3—C21—C22—C27 | −29.7 (2) | C30B—C29—C34B—C33B | −1.4 (16) |
O3—C21—C22—C23 | 153.07 (14) | C28—C29—C34B—C33B | −178.7 (9) |
Symmetry code: (i) −x+1, −y+1, −z+1. |
Mn is number average molecular mass, Mn,theo is the theoretically calculated Mn, ĐM is a polydispersity index determined as ĐM = Mw/Mn, where Mw is the weight average molecular mass, and Conv. is a monomer-to-polymer conversion value. |
Run | Catalyst | ROH activator | ε-CL/ROH | Reaction time (min) | Conv. (%) | Mn,theo.a | Mn, NMRb | Mn,GPCc | ĐMc |
1 | (1) | iPrOH | 100 | 20 | >99 | 11470 | 12940 | 13120 | 1.30 |
2 | (1) | tBuOH | 100 | 20 | 11 | 1330 | n.d. | n.d. | n.d. |
3 | (1) | tBuOH | 100 | 360 | 89 | 10230 | 14110 | 23800 | 1.76 |
4 | (1) | tBuCH2OH | 100 | 20 | >99 | 11300 | 12170 | 11200 | 1.24 |
5 | (1) | Cholesterol | 60 | 20 | >99 | 7240 | 7050 | 6940 | 1.37 |
6 | (1) | Cyclohexyl-protected furanose | 75 | 20 | >98 | 8820 | 9130 | 7740 | 2.14 |
7 | (2) | no | 100 | 20 | 35 | 4100 | n.d. | 8200 | 3.45 |
8 | (2) | no | 100 | 60 | 98 | 11290 | n.d. | 16400 | 2.82 |
9 | (3) | no | 100 | 60 | 33 | 3870 | 7530 | 6400 | 3.22 |
Notes: (a) Mn,theo = MWε-CL × [M]0/[I]0 × conversion + MWROH, where MWε-CL is the molecular weight of ε-CL, MWROH is the molecular weight of the initiator and [M]0/[I]0 is the monomer-to-initiator initial concentration ratio; (b) determined from 1H NMR spectra by analysis of signal integration of RO and PCL fragments, see the supporting information; (c) determined by GPC versus polystyrene standards and corrected by a factor of 0.56 (Save et al., 2002). |