Table S 2

Analysis of the relative energies, molecule-ion interaction energies, charge on the Cu ion and spin density on the Cu ion, in terms of the site/s to which the Cu ion binds and in terms of the conformers of arzanol

a)Analysis in terms of the site/s to which the Cu ion binds

Complex
and binding site/s / Relative
energy
(kcal/mol) / Molecule-ion
interaction energy
(kcal/mol) / Charge on Cu
(a.u.) / Mulliken
spin density
on Cu
natural / Mulliken
O12-1
4-s*-r-a-*-Cu-O12-1 / 0.0000 / -339.808 / 0.91003 / 0.188312 / 0.005003
3-s*-r-*-Cu-O12-1 / 0.0880 / -339.684 / 0.91002 / 0.188724 / 0.005002
1-s*-r-a--Cu-O12-1 / 7.4732 / -333.059 / 0.90744 / 0.188719 / 0.010189
2-s*-r-a--Cu-O12-1 / 7.6792 / -332.853 / 0.90747 / 0.188992 / 0.010263
1-s*-r-a--Cu-O12-1 / 7.8005 / -332.732 / 0.90788 / 0.425055 / 0.009570
4-s*-w-a--Cu-O12-1 / 8.4200 / -324.580 / 0.91464 / 0.198685 / 0.003515
3-s*-w---Cu-O12-1 / 8.6606 / -321.055 / 0.91471 / 0.198853 / 0.003576
2-s*-r-u-a--Cu-O12-1 / 13.1302 / -323.826 / 0.89892 / 0.164155 / 0.003195
1-s*-w-a--Cu-O12-1 / 16.9912 / -330.491 / 0.91096 / 0.189361 / 0.004728
2-s*-w-a--Cu-O12-1 / 17.2710 / -330.211 / 0.91105 / 0.189089 / 0.004739
2-d-r-u--Cu-O12-1 / 17.3213 / -316.431 / 0.87803 / 0.239592 / 0.000303
1-d-r-u-b--Cu-O12-1 / 17.8738 / -315.887 / 0.87883 / 0.233128 / 0.000079
2-s*-w-u-a--Cu-O12-1 / 19.5965 / -327.059 / 0.90566 / 0.175895 / 0.000493
O10-1
1-s*-r-b-*-Cu-O10-1 / 4.8055 / -335.801 / 0.89665 / 0.161181 / 0.002507
2-d*-r-b-*-Cu-O10-1 / 5.1567 / -325.058 / 0.91139 / 0.187941 / 0.003510
2-d*-r-u-*-Cu-O10-1 / 5.6817 / -328.071 / 0.174750 / 0.003832
1-d*-r-b-*-Cu-O10-1 / 6.3484 / -323.894 / 0.91048 / 0.166868 / 0.001276
2-s*-r-b-*-Cu-O10-1 / 6.4253 / -334.181 / 0.89784 / 0.138409 / 0.001870
2-d*-r-b-*-Cu-O10-1 / 8.0237 / -333.369 / 0.91018 / 0.184649 / 0.001882
1-s*-r-u-b-*-Cu-O10-1 / 9.6615 / -327.303 / 0.90338 / 0.175427 / 0.004281
2-s*-r-u-b-*-Cu-O10-1 / 11.0102 / -325.955 / 0.90369 / 0.156557 / 0.003484
1-d-r-u-b--Cu-O10-1 / 13.7777 / -319.983 / 0.89329 / 0.208126 / 0.000741
3-s*-r-b--Cu-O10-1 / 14.0145 / -325.801 / 0.87860 / 0.226859 / 0.000297
4-s*-r-b--Cu-O10-1 / 16.3534 / -323.372 / 0.87515 / 0.193674 / 0.000451
4-d-r-b--Cu-O10-1 / 31.7959 / -316.680 / 0.89205 / 0.254046 / -0.000344
3-d-r-b--Cu-O10-1 / 36.8426 / -311.633 / 0.88500 / 0.197306 / -0.000015
O8-O23
4-d*-r---Cu-O8-O23 / 7.5400 / -339.149 / 0.91749 / 0.345303 / 0.044651
3-d*-r---Cu-O8-O23 / 8.0064 / -338.094 / 0.91867 / 0.340030 / 0.046270
4-d*-r--Cu-O8-O23 / 10.0105 / -339.088 / 0.90074 / 0.322146 / 0.031018
3-d*-r-b--Cu-O8-O23 / 10.6859 / -337.790 / 0.90052 / 0.319825 / 0.031146
4-d*-w---Cu-O8-O23 / 12.6915 / -332.316 / 0.98133 / 0.372705 / 0.102244
3-d*-w---Cu-O8-O23 / 13.0774 / -333.327 / 0.98060 / 0.370740 / 0.102458
4-d*-w---Cu-O8-O23 / 13.2867 / -331.921 / 0.96315 / 0.389678 / 0.088033
3-d*-w---Cu-O8-O23 / 14.0342 / -332.990 / 0.91867 / 0.340030 / 0.046270
O23
1-d*-r---Cu-O23 / 11.9201 / -315.820 / 0.91759 / 0.649556 / 0.000029
2-d*-r---Cu-O23 / 12.0046 / -315.741 / 0.91765 / 0.648758 / 0.000029
2-d*-r-b--Cu-O23 / 16.0705 / -314.144 / 0.91294 / 0.637291 / -0.000002
2-d*-r--Cu-O23 / 16.0705 / -314.144 / 0.92929 / 0.637298 / -0.000002
3-s*-w---Cu-O23 / 16.9084 / -312.807 / 0.92051 / 0.659353 / -0.000115
1-d*-r-b--Cu-O23 / 16.7077 / -313.535 / 0.91275 / 0.640642 / 0.000014
4-s*-w---Cu-O23 / 17.0733 / -312.762 / 0.92024 / 0.435095 / -0.000106
2-d-r-u--Cu-O23 / 17.4550 / -316.298 / 0.91307 / 0.641585 / 0.000008
1-d*-r---Cu-O23 / 17.5639 / -321.350 / 0.92213 / 0.667929 / 0.000120
1-d-r-u-b--Cu-O23 / 18.6663 / -315.095 / 0.91257 / 0.638628 / 0.000006
2-s-r-u-b--Cu-O23 / 19.1292 / -317.836 / 0.91696 / 0.645135 / 0.000062
1-s-r-u--Cu-O23 / 20.4364 / -316.487 / 0.91536 / 0.640998 / 0.000069
2-s-r-a--Cu-O23 / 20.6533 / -319.879 / 0.657832 / 0.000011
4-s*-w-a--Cu-O23 / 20.6589 / -312.341 / 0.91402 / 0.646128 / 0.000008
3-s*-w-a--Cu-O23 / 20.7195 / -312.319 / 0.91430 / 0.656642 / 0.000005
3-s*-w---Cu-O23 / 20.9018 / -318.434 / 0.92321 / 0.687802 / -0.000073
3-s-r--Cu-O23 / 21.4562 / -318.315 / 0.92687 / 0.664173 / -0.000023
3-s-r-a--Cu-O23 / 21.5582 / -318.214 / 0.92687 / 0.665992 / -0.000082
1-d*-w--Cu-O23 / 21.8152 / -328.648 / 0.91247 / 0.654542 / 0.000443
1-s-r-’-Cu-O23 / 21.8493 / -318.726 / 0.92629 / 0.663362 / 0.000000
1-s-r--Cu-O23 / 22.1184 / -318.457 / 0.92348 / 0.651110 / 0.000044
3-s*-r--Cu-O23-I / 22.4518 / -317.320 / 0.92617 / 0.663840 / 0.000008
4-s*-r-a--Cu-O23 / 23.1866 / -316.622 / 0.92170 / 0.659442 / 0.000002
4-s*-r-b--Cu-O23 / 23.4344 / -316.291 / 0.92664 / 0.662619 / -0.000094
2-s-r-b--Cu-O23 / 23.7519 / -316.854 / 0.92522 / 0.664189 / -0.000007
1-s-w-u-a--Cu-O23 / 25.8810 / -320.775 / 0.90549 / 0.642814 / 0.000045
O14
3-s-w--*-Cu-O14 / 15.2833 / -314.432 / 0.92592 / 0.665215 / -0.000100
3-s-w--*-Cu-O14 / 17.6655 / -321.670 / 0.92292 / 0.656120 / -0.000142
4-s-r-a-*-Cu-O14 / 18.1380 / -321.670 / 0.91775 / 0.644029 / -0.000007
3-s-r-*-Cu-O14 / 18.2401 / -321.532 / 0.91851 / 0.647297 / -0.000024
3-s-r-*-Cu-O14 / 18.6860 / -321.086 / 0.91815 / 0.643702 / -0.000002
4-s-r-b-*-Cu-O14 / 18.6913 / -321.034 / 0.91851 / 0.647297 / -0.000024
4-s-w-a-*-Cu-O14 / 19.5609 / -313.439 / 0.92283 / 0.657208 / -0.000054
3-s-w-*-Cu-O14 / 19.8484 / -313.190 / 0.92286 / 0.655657 / -0.000053
4-s-w---Cu-O14 / 21.1592 / -308.676 / 0.92801 / 0.665774 / -0.000219
1-s-r-b--Cu-O14 / 23.2481 / -317.358 / 0.92028 / 0.647002 / 0.000078
2-s-r-b--Cu-O14 / 23.3933 / -317.213 / 0.92022 / 0.646913 / 0.000076
2-d-r---Cu-O14 / 25.7769 / -301.969 / 0.92209 / 0.644261 / -0.000086
1-d-r---Cu-O14 / 25.8542 / -301.886 / 0.92235 / 0.645475 / 0.000030
1-s-r-a--Cu-O14 / 26.0289 / -314.503 / 0.91948 / 0.639298 / 0.000040
2-s-r-a--Cu-O14 / 26.1409 / -314.391 / 0.91957 / 0.639626 / 0.000035
1-d-r-b--Cu-O14 / 27.0151 / -303.227 / 0.92211 / 0.651014 / -0.000077
2-d-r-b--Cu-O14 / 27.7722 / -302.443 / 0.92214 / 0.645282 / 0.000007
4-d-w---Cu-O14 / 28.4192 / -316.589 / 0.92193 / 0.643358 / -0.000013
1-d-r---Cu-O14 / 28.8069 / -310.107 / 0.644892 / -0.000184
1-d-w---Cu-O14 / 28.9176 / -312.570 / 0.92022 / 0.638912 / 0.000006
3-d-w---Cu-O14 / 29.0229 / -317.382 / 0.92187 / 0.648010 / -0.000023
2-d-w---Cu-O14 / 29.1695 / -312.396 / 0.92036 / 0.637113 / -0.000002
1-d-w---Cu-O14 / 29.3638 / -312.353 / 0.92094 / 0.639775 / -0.000002
4-d-w---Cu-O14 / 29.3652 / -315.842 / 0.92110 / 0.645250 / -0.000027
2-d-w---Cu-O14 / 29.4086 / -312.329 / 0.92139 / 0.633523 / 0.000005
3-d-w---Cu-O14 / 29.7391 / -317.285 / 0.92111 / 0.647774 / -0.000024
4-d-r---Cu-O14 / 31.3998 / -315.290 / 0.92478 / 0.655721 / -0.000228
3-d-r---Cu-O14 / 31.8802 / -314.809 / 0.92508 / 0.656244 / -0.000096
1-d-r-u-b--Cu-O14 / 32.1126 / -301.648 / 0.92224 / 0.666923 / -0.000006
2-d-r-u-b--Cu-O14 / 32.6442 / -301.117 / 0.92196 / 0.666322 / 0.000056
1-d-w--Cu-O14 / 33.2290 / -317.234 / 0.91847 / 0.633318 / 0.000019
2-s-w---Cu-O14 / 34.5222 / -310.696 / 0.92429 / 0.657693 / -0.000037
1-s-w---Cu-O14 / 34.7952 / -310.696 / 0.92345 / 0.651958 / 0.000159
4-d-r-b--Cu-O14 / 35.2737 / -313.202 / 0.92436 / 0.656418 / -0.000013
3-d-r-b--Cu-O14 / 35.3967 / -313.079 / 0.92367 / 0.653912 / -0.000160
2-s-w--Cu-O14 / 35.9125 / -311.570 / 0.92113 / 0.649905 / -0.000065
1-s-w-u---Cu-O14 / 37.0240 / -307.103 / 0.92490 / 0.670773 / 0.000102
1-s-w-a--Cu-O14 / 37.5154 / -309.967 / 0.92107 / 0.649206 / 0.000034
O10-O23
1-s*-w---Cu-O10-O23 / 16.4821 / -329.009 / 0.88356 / 0.428391 / -0.000408
2-s*-w---Cu-O10-O23 / 16.6413 / -328.577 / 0.88299 / 0.427178 / -0.000465
2-d*-w---Cu-O10-O23 / 19.4390 / -322.299 / 0.89663 / 0.434373 / 0.013493
1-d*-w---Cu-O10-O23 / 20.3215 / -321.396 / 0.88653 / 0.379324 / 0.014964
1-s*-w-a--Cu-O10-O23 / 20.8681 / -326.614 / 0.87868 / 0.405989 / 0.000004
2-s*-w-a--Cu-O10-O23 / 20.9946 / -326.487 / 0.87857 / 0.404922 / 0.000002
2-d*-w---Cu-O10-O23 / 21.4300 / -320.136 / 0.90135 / 0.453213 / 0.009532
1-d*-w---Cu-O10-O23 / 21.7838 / -319.704 / 0.89736 / 0.433161 / 0.009203
1-d*-w--Cu-O10-O23 / 23.8659 / -326.598 / 0.87670 / 0.345714 / 0.000924
2-s*-w-u---Cu-O10-O23 / 26.9681 / -319.088 / 0.89141 / 0.452160 / -0.000591
1-s-w-u-a--Cu-O10-O23 / 28.8312 / -317.824 / 0.89081 / 0.429200 / 0.001080
O8-O26
1-d*-r---Cu-O8-O26 / 19.2380 / -319.676 / 0.88696 / 0.372188 / 0.009357
1-d*-w--Cu-O8-O26 / 34.7582 / -315.705 / 0.90070 / 0.395869 / 0.012427
O10
1-d*-r--*-Cu-O10 / 21.9972 / -305.743 / 0.92369 / 0.546702 / -0.001294
2-d*-r--*-Cu-O10 / 22.5449 / -305.201 / 0.92662 / 0.554610 / -0.000773
1-d*-r--*-Cu-O10 / 25.0461 / -313.868 / 0.91682 / 0.554620 / -0.002819
4-d-r---Cu-O10 / 55.6764 / -291.013 / 0.93600 / 0.573967 / 0.000109
3-d-r---Cu-O10 / 56.0467 / -290.053 / 0.92643 / 0.591388 / -0.000157
O12
3-s*-w--*-Cu-O12 / 23.6999 / -315.636 / 0.93840 / 0.578730 / 0.001901
4-s*-w---Cu-O12 / 26.6475 / -303.187 / 0.93652 / 0.554211 / 0.003033
3-s*-w---Cu-O12 / 26.6661 / -303.049 / 0.93581 / 0.560917 / 0.002033
2-s*-w---Cu-O12 / 36.7901 / -308.429 / 0.93222 / 0.539334 / 0.002554
1-s*-w---Cu-O12 / 37.5498 / -307.941 / 0.92974 / 0.543668 / 0.001833
2-d-r---Cu-O12 / 40.4468 / -301.119 / 0.93378 / 0.556936 / 0.000395
1-d-r---Cu-O12 / 40.5831 / -287.157 / 0.93351 / 0.530613 / 0.000128
2-d-w---Cu-O12 / 45.7645 / -295.801 / 0.93346 / 0.547888 / 0.000086
1-d-w---Cu-O12 / 46.4035 / -295.084 / 0.93322 / 0.555330 / 0.000047
1-d-r---Cu-O12 / 46.6875 / -292.226 / 0.93439 / 0.553563 / 0.001079
1-d-r-b--Cu-O12 / 48.1117 / -282.131 / 0.94190 / 0.520728 / 0.000057
2-d-r-b--Cu-O12 / 48.3981 / -281.817 / 0.94258 / 0.540776 / 0.000476
4-d-w---Cu-O12 / 48.4029 / -296.804 / 0.93144 / 0.525950 / 0.000176
3-d-w--Cu-O12 / 48.6348 / -302.990 / 0.92956 / 0.539662 / -0.000007
1-d-w---Cu-O12 / 49.4159 / -292.301 / 0.94158 / 0.564196 / 0.000084
2-d-w---Cu-O12 / 49.4770 / -292.261 / 0.93859 / 0.540213 / 0.000093
2-d*-r-b--Cu-O12 / 50.4033 / -279.811 / 0.94855 / 0.603593 / 0.000282
4-d-w---Cu-O12 / 51.0886 / -293.919 / 0.93481 / 0.501335 / 0.000193
4-d-r---Cu-O12 / 51.9254 / -294.764 / 0.93160 / 0.540478 / 0.000731
3-d-r---Cu-O12 / 52.0776 / -294.022 / 0.93211 / 0.516851 / 0.000316
3-d-w--Cu-O12 / 52.2451 / -299.500 / 0.93375 / 0.525884 / -0.000006
1-d-w--Cu-O12 / 55.4549 / -295.009 / 0.93376 / 0.529090 / 0.000397
4-d-r--Cu-O12 / 59.7938 / -289.304 / 0.94001 / 0.529926 / 0.000755
3-d-r-b--Cu-O12 / 59.8039 / -288.672 / 0.93972 / 0.516249 / 0.000076
1
2-d*-r--Cu-1(ext) / 25.5733 / -302.173 / 0.86365 / 0.352355 / 0.000501
1-d-r-a--Cu-1 / 31.5205 / -307.394 / 0.339057 / 0.339057
O8
3-s-w--*-Cu-O8 / 27.1740 / -302.542 / 0.94649 / 0.482725 / 0.005674
4-s-r-a-*-Cu-O8 / 27.2959 / -312.512 / 0.92949 / 0.497956 / 0.004767
4-s-w--*-Cu-O8 / 27.3739 / -302.461 / 0.94698 / 0.478870 / 0.006886
3-s-r-*-Cu-O8 / 28.1403 / -311.631 / 0.93025 / 0.490190 / 0.004742
4-s-w-a-*-Cu-O8 / 28.8312 / -304.169 / 0.93915 / 0.504003 / 0.005484
4-s-r-b-*-Cu-O8 / 28.9866 / -310.739 / 0.93163 / 0.494289 / 0.005950
3-s-w--*-Cu-O8 / 29.0210 / -310.315 / 0.94327 / 0.468877 / 0.006549
3-s-w-*-Cu-O8 / 29.1637 / -303.875 / 0.94013 / 0.497984 / 0.006823
1-s-r-b--Cu-O8 / 44.2897 / -296.285 / 0.93353 / 0.515017 / 0.000925
2-s-r-b--Cu-O8 / 44.5740 / -296.032 / 0.93601 / 0.542916 / 0.001800
1-s-w---Cu-O8 / 58.0090 / -287.482 / 0.93408 / 0.479109 / 0.000224
2-s-w---Cu-O8 / 58.2733 / -286.945 / 0.93369 / 0.481469 / 0.000206
1-s-w--Cu-O8 / 58.4070 / -289.556 / 0.93344 / 0.490921 / 0.000760
2-s-w-a--Cu-O8 / 58.7055 / -288.777 / 0.93344 / 0.487823 / 0.000696
O10-O26
3-s*-w---Cu-O10-O26 / 29.6847 / -309.651 / 0.88048 / 0.459041 / 0.000174
4-d-w--Cu-O10-O26 / 49.0059 / -302.353 / 0.90432 / 0.480778 / 0.001509
O26
1-d*-r---Cu-O26 / 29.8401 / -297.900 / 0.94901 / 0.502706 / -0.000067
2-d*-r---Cu-O26 / 29.8788 / -297.867 / 0.94832 / 0.510859 / -0.000076
1-d*-r-b--Cu-O26 / 31.6671 / -298.575 / 0.94614 / 0.496725 / -0.000046
2-d*-r-b--Cu-O26 / 31.6954 / -298.519 / 0.94556 / 0.498424 / -0.000086
1-d-r-u-b--Cu-O26 / 34.9437 / -298.817 / 0.94965 / 0.496438 / -0.000022
3-s*-w---Cu-O26 / 37.0716 / -292.644 / 0.95164 / 0.496150 / 0.000005
4-s*-w---Cu-O26 / 37.4863 / -292.349 / 0.95180 / 0.494670 / -0.000002
2-d*-w---Cu-O26 / 40.3213 / -301.244 / 0.94764 / 0.489615 / 0.000103
1-d*-w---Cu-O26 / 40.5411 / -300.946 / 0.94826 / 0.480025 / 0.000126
4-s*-w-a--Cu-O26 / 40.8547 / -292.145 / 0.95301 / 0.498501 / -0.000042
3-s*-w-a--Cu-O26 / 41.1765 / -291.862 / 0.95272 / 0.517716 / -0.000038
1-d*-w---Cu-O26 / 41.3153 / -300.402 / 0.94778 / 0.481408 / 0.000277
2-s-r-u-a--Cu-O26 / 41.4863 / -295.470 / 0.95097 / 0.501202 / -0.000012
1-s-r-u--Cu-O26 / 41.7179 / -295.206 / 0.95149 / 0.491936 / -0.000026
2-d*-w---Cu-O26 / 42.0226 / -299.715 / 0.94658 / 0.502985 / 0.000329
2-s-r-u-b--Cu-O26 / 42.4579 / -294.507 / 0.95176 / 0.499920 / -0.000013
4-d*-w---Cu-O26 / 49.1753 / -296.032 / 0.95397 / 0.474906 / 0.000001
3-d*-w---Cu-O26 / 49.4254 / -297.598 / 0.95340 / 0.481467 / 0.000000
4-d*-w---Cu-O26 / 50.1209 / -294.887 / 0.95114 / 0.468548 / -0.000005
3-d*-w---Cu-O26 / 50.4668 / -295.938 / 0.95112 / 0.489226 / 0.000011
1-s-w-u-a--Cu-O26 / 53.0573 / -293.598 / 0.95302 / 0.485092 / -0.000003
1-s-w-u---Cu-O26 / 54.3790 / -289.748 / 0.95302 / 0.485092 / -0.000003
3
2-d*-r---Cu-3(ext) / 32.0493 / -295.697 / 0.86483 / 0.391748 / -0.000288
2-d*-r---Cu-3 / 33.5621 / -294.184 / 0.86406 / 0.332274 / 0.000101
3-s*-w---Cu-3(ext) / 37.0921 / -292.623 / 0.87036 / 0.396805 / 0.000016
3-s*-w---Cu-3 / 38.3204 / -291.395 / 0.87338 / 0.339070 / 0.000622
3-s*-w---Cu-2(ext) / 38.7647 / -290.951 / 0.83221 / 0.401577 / 0.003333
2
2-d*-r---Cu-2(ext) / 32.9566 / -294.789 / 0.82561 / 0.392509 / 0.002915
2-d*-r---Cu-2 / 37.8485 / -289.897 / 0.87481 / 0.229744 / 0.053865
3-s*-w---Cu-2(ext) / 38.7647 / -290.951 / 0.83221 / 0.401577 / 0.003333
3-s*-w---Cu-2 / 42.0694 / -287.646 / 0.80782 / 0.353899 / 0.002006
benz
1-d*-r---Cu-benz(C5) / 34.2130 / -293.527 / 0.79776 / 0.350610 / 0.001380
1-d*-r---Cu-benz(C5) / 39.4951 / -288.245 / 0.82357 / 0.370748 / 0.003273
3-s-w---Cu-benz(C5) / 42.2143 / -287.501 / 0.354930 / 0.006854
3-s-w---Cu- benz(C1) / 43.8798 / -285.836 / 0.85282 / 0.438932 / -0.001279

b)Analysis in terms of the conformers of arzanol

Conformers of the series 1 and 2 are grouped together; similarly, conformers of the series 3 and 4 are grouped together.

Conformers differing only by the orientation of the prenyl chain (a, b, or neither) are grouped together.

The conformers are listed according to the sequence with which they appear according to increasing relative energy of the complex.

Complex / Relative
energy
(kcal/mol) / Molecule-ion
interaction energy
(kcal/mol) / Charge on Cu
(a.u.) / Mulliken
spin density
on Cu
natural / Mulliken
4-s-r-, 3-s-r-
4-s*-r-a-*-Cu-O12-1 / 0.0000 / -339.808 / 0.91003 / 0.188312 / 0.005003
3-s*-r-*-Cu-O12-1 / 0.0880 / -339.684 / 0.91002 / 0.188724 / 0.005002
3-s*-r-b--Cu-O10-1 / 14.0145 / -325.801 / 0.87860 / 0.226859 / 0.000297
4-s*-r-b--Cu-O10-1 / 16.3534 / -323.372 / 0.87515 / 0.193674 / 0.000451
4-s-r-a-*-Cu-O14 / 18.1380 / -321.670 / 0.91775 / 0.644029 / -0.000007
3-s-r-*-Cu-O14 / 18.2401 / -321.532 / 0.91851 / 0.647297 / -0.000024
3-s-r-*-Cu-O14 / 18.6860 / -321.086 / 0.91815 / 0.643702 / -0.000002
4-s-r-b-*-Cu-O14 / 18.6913 / -321.034 / 0.91851 / 0.647297 / -0.000024
3-s-r--Cu-O23 / 21.4562 / -318.315 / 0.92687 / 0.664173 / -0.000023
3-s-r-a--Cu-O23 / 21.5582 / -318.214 / 0.92687 / 0.665992 / -0.000082
3-s*-r--Cu-O23-I / 22.4518 / -317.320 / 0.92617 / 0.663840 / 0.000008
4-s*-r-a--Cu-O23 / 23.1866 / -316.622 / 0.92170 / 0.659442 / 0.000002
4-s*-r-b--Cu-O23 / 23.4344 / -316.291 / 0.92664 / 0.662619 / -0.000094
4-s-r-a-*-Cu-O8 / 27.2959 / -312.512 / 0.92949 / 0.497956 / 0.004767
3-s-r-*-Cu-O8 / 28.1403 / -311.631 / 0.93025 / 0.490190 / 0.004742
4-s-r-b-*-Cu-O8 / 28.9866 / -310.739 / 0.93163 / 0.494289 / 0.005950
1-s-r-, 2-s-r-
1-s*-r-b-*-Cu-O10-1 / 4.8055 / -335.801 / 0.89665 / 0.161181 / 0.002507
2-s*-r-b-*-Cu-O10-1 / 6.4253 / -334.181 / 0.89784 / 0.138409 / 0.001870
1-s*-r-a--Cu-O12-1 / 7.4732 / -333.059 / 0.90744 / 0.188719 / 0.010189
2-s*-r-a--Cu-O12-1 / 7.6792 / -332.853 / 0.90747 / 0.188992 / 0.010263
1-s*-r-a--Cu-O12-1 / 7.8005 / -332.732 / 0.90788 / 0.425055 / 0.009570
2-s-r-a--Cu-O23 / 20.6533 / -319.879 / 0.657832 / 0.000011
1-s-r-’-Cu-O23 / 21.8493 / -318.726 / 0.92629 / 0.663362 / 0.000000
1-s-r--Cu-O23 / 22.1184 / -318.457 / 0.92348 / 0.651110 / 0.000044
1-s-r-b--Cu-O14 / 23.2481 / -317.358 / 0.92028 / 0.647002 / 0.000078
2-s-r-b--Cu-O14 / 23.3933 / -317.213 / 0.92022 / 0.646913 / 0.000076
2-s-r-b--Cu-O23 / 23.7519 / -316.854 / 0.92522 / 0.664189 / -0.000007
2-s-r-a--Cu-O14 / 26.1409 / -314.391 / 0.91957 / 0.639626 / 0.000035
1-s-r-a--Cu-O14 / 26.0289 / -314.503 / 0.91948 / 0.639298 / 0.000040
1-s-r-b--Cu-O8 / 44.2897 / -296.285 / 0.93353 / 0.515017 / 0.000925
2-s-r-b--Cu-O8 / 44.5740 / -296.032 / 0.93601 / 0.542916 / 0.001800
1-d-r-, 2-d-r-
2-d*-r-b-*-Cu-O10-1 / 5.1567 / -325.058 / 0.91139 / 0.187941 / 0.003510
1-d*-r-b-*-Cu-O10-1 / 6.3484 / -323.894 / 0.91048 / 0.166868 / 0.001276
2-d*-r-b--Cu-O23 / 16.0705 / -314.144 / 0.91294 / 0.637291 / -0.000002
2-d*-r--Cu-O23 / 16.0705 / -314.144 / 0.92929 / 0.637298 / -0.000002
1-d*-r-b--Cu-O23 / 16.7077 / -313.535 / 0.91275 / 0.640642 / 0.000014
1-d-r-b--Cu-O14 / 27.0151 / -303.227 / 0.92211 / 0.651014 / -0.000077
2-d-r-b--Cu-O14 / 27.7722 / -302.443 / 0.92214 / 0.645282 / 0.000007
1-d*-r-b--Cu-O26 / 31.6671 / -298.575 / 0.94614 / 0.496725 / -0.000046
2-d*-r-b--Cu-O26 / 31.6954 / -298.519 / 0.94556 / 0.498424 / -0.000086
1-d-r-b--Cu-O12 / 48.1117 / -282.131 / 0.94190 / 0.520728 / 0.000057
2-d-r-b--Cu-O12 / 48.3981 / -281.817 / 0.94258 / 0.540776 / 0.000476
2-d*-r-b--Cu-O12 / 50.4033 / -279.811 / 0.94855 / 0.603593 / 0.000282
3-d-r--, 4-d-r--
4-d*-r---Cu-O8-O23 / 7.5400 / -339.149 / 0.91749 / 0.345303 / 0.044651
3-d*-r---Cu-O8-O23 / 8.0064 / -338.094 / 0.91867 / 0.340030 / 0.046270
4-d-r---Cu-O14 / 31.3998 / -315.290 / 0.92478 / 0.655721 / -0.000228
3-d-r---Cu-O14 / 31.8802 / -314.809 / 0.92508 / 0.656244 / -0.000096
4-d-r---Cu-O12 / 51.9254 / -294.764 / 0.93160 / 0.540478 / 0.000731
3-d-r---Cu-O12 / 52.0776 / -294.022 / 0.93211 / 0.516851 / 0.000316
4-d-r---Cu-O10 / 55.6764 / -291.013 / 0.93600 / 0.573967 / 0.000109
3-d-r---Cu-O10 / 56.0467 / -290.053 / 0.92643 / 0.591388 / -0.000157
1-d-r-, 2-d-r-
2-d*-r-b-*-Cu-O10-1 / 8.0237 / -333.369 / 0.91018 / 0.184649 / 0.001882
1-d-r-a--Cu-1 / 31.5205 / -307.394 / 0.339057 / 0.339057
3-s-w- , 4-s-w-
4-s*-w-a--Cu-O12-1 / 8.4200 / -324.580 / 0.91464 / 0.198685 / 0.003515
4-s-w-a-*-Cu-O14 / 19.5609 / -313.439 / 0.92283 / 0.657208 / -0.000054
3-s-w-*-Cu-O14 / 19.8484 / -313.190 / 0.92286 / 0.655657 / -0.000053
4-s*-w-a--Cu-O23 / 20.6589 / -312.341 / 0.91402 / 0.646128 / 0.000008
3-s*-w-a--Cu-O23 / 20.7195 / -312.319 / 0.91430 / 0.656642 / 0.000005
4-s-w-a-*-Cu-O8 / 28.8312 / -304.169 / 0.93915 / 0.504003 / 0.005484
3-s-w-*-Cu-O8 / 29.1637 / -303.875 / 0.94013 / 0.497984 / 0.006823
4-s*-w-a--Cu-O26 / 40.8547 / -292.145 / 0.95301 / 0.498501 / -0.000042
3-s*-w-a--Cu-O26 / 41.1765 / -291.862 / 0.95272 / 0.517716 / -0.000038
3-s-w-- , 4-s-w--
3-s*-w---Cu-O12-1 / 8.6606 / -321.055 / 0.91471 / 0.198853 / 0.003576
3-s-w--*-Cu-O14 / 15.2833 / -314.432 / 0.92592 / 0.665215 / -0.000100
3-s*-w---Cu-O23 / 16.9084 / -312.807 / 0.92051 / 0.659353 / -0.000115
4-s*-w---Cu-O23 / 17.0733 / -312.762 / 0.92024 / 0.435095 / -0.000106
4-s-w---Cu-O14 / 21.1592 / -308.676 / 0.92801 / 0.665774 / -0.000219
4-s*-w---Cu-O12 / 26.6475 / -303.187 / 0.93652 / 0.554211 / 0.003033
3-s*-w---Cu-O12 / 26.6661 / -303.049 / 0.93581 / 0.560917 / 0.002033
3-s-w--*-Cu-O8 / 27.1740 / -302.542 / 0.94649 / 0.482725 / 0.005674
4-s-w--*-Cu-O8 / 27.3739 / -302.461 / 0.94698 / 0.478870 / 0.006886
3-s*-w---Cu-O26 / 37.0716 / -292.644 / 0.95164 / 0.496150 / 0.000005
3-s*-w---Cu-3(ext) / 37.0921 / -292.623 / 0.87036 / 0.396805 / 0.000016
4-s*-w---Cu-O26 / 37.4863 / -292.349 / 0.95180 / 0.494670 / -0.000002
3-s*-w---Cu-3 / 38.3204 / -291.395 / 0.87338 / 0.339070 / 0.000622
3-s*-w---Cu-2(ext) / 38.7647 / -290.951 / 0.83221 / 0.401577 / 0.003333
3-s*-w---Cu-2 / 42.0694 / -287.646 / 0.80782 / 0.353899 / 0.002006
3-s-w---Cu-benz(C5) / 42.2143 / -287.501 / 0.354930 / 0.006854
3-s-w---Cu-benz(C1) / 43.8798 / -285.836 / 0.85282 / 0.438932 / -0.001279
1-s-r-u- , 2-s-r-u-
1-s*-r-u-b-*-Cu-O10-1 / 9.6615 / -327.303 / 0.90338 / 0.175427 / 0.004281
2-s*-r-u-b-*-Cu-O10-1 / 11.0102 / -325.955 / 0.90369 / 0.156557 / 0.003484
2-s*-r-u-a--Cu-O12-1 / 13.1302 / -323.826 / 0.89892 / 0.164155 / 0.003195
2-s-r-u-b--Cu-O23 / 19.1292 / -317.836 / 0.91696 / 0.645135 / 0.000062
1-s-r-u--Cu-O23 / 20.4364 / -316.487 / 0.91536 / 0.640998 / 0.000069
2-s-r-u-a--Cu-O26 / 41.4863 / -295.470 / 0.95097 / 0.501202 / -0.000012
1-s-r-u--Cu-O26 / 41.7179 / -295.206 / 0.95149 / 0.491936 / -0.000026
2-s-r-u-b--Cu-O26 / 42.4579 / -294.507 / 0.95176 / 0.499920 / -0.000013
3-d-r- , 4-d-r-
4-d*-r--Cu-O8-O23 / 10.0105 / -339.088 / 0.90074 / 0.322146 / 0.031018
3-d*-r-b--Cu-O8-O23 / 10.6859 / -337.790 / 0.90052 / 0.319825 / 0.031146
4-d-r-b--Cu-O10-1 / 31.7959 / -316.680 / 0.89205 / 0.254046 / -0.000344
4-d-r-b--Cu-O14 / 35.2737 / -313.202 / 0.92436 / 0.656418 / -0.000013
3-d-r-b--Cu-O14 / 35.3967 / -313.079 / 0.92367 / 0.653912 / -0.000160
3-d-r-b--Cu-O10-1 / 36.8426 / -311.633 / 0.88500 / 0.197306 / -0.000015
4-d-r--Cu-O12 / 59.7938 / -289.304 / 0.94001 / 0.529926 / 0.000755
3-d-r-b--Cu-O12 / 59.8039 / -288.672 / 0.93972 / 0.516249 / 0.000076
1-d-r-- , 2-d-r--
1-d*-r---Cu-O23 / 11.9201 / -315.820 / 0.91759 / 0.649556 / 0.000029
2-d*-r---Cu-O23 / 12.0046 / -315.741 / 0.91765 / 0.648758 / 0.000029
1-d*-r--*-Cu-O10 / 21.9972 / -305.743 / 0.92369 / 0.546702 / -0.001294
2-d*-r--*-Cu-O10 / 22.5449 / -305.201 / 0.92662 / 0.554610 / -0.000773
2-d*-r--Cu-1(ext) / 25.5733 / -302.173 / 0.86365 / 0.352355 / 0.000501
2-d*-r---Cu-O14 / 25.7769 / -301.969 / 0.92209 / 0.644261 / -0.000086
1-d-r---Cu-O14 / 25.8542 / -301.886 / 0.92235 / 0.645475 / 0.000030
1-d*-r---Cu-O26 / 29.8401 / -297.900 / 0.94901 / 0.502706 / -0.000067
2-d*-r---Cu-O26 / 29.8788 / -297.867 / 0.94832 / 0.510859 / -0.000076
2-d*-r---Cu-3(ext) / 32.0493 / -295.697 / 0.86483 / 0.391748 / -0.000288
2-d*-r---Cu-2(ext) / 32.9566 / -294.789 / 0.82561 / 0.392509 / 0.002915
2-d*-r---Cu-3 / 33.5621 / -294.184 / 0.86406 / 0.332274 / 0.000101
1-d*-r---Cu-benz(C5) / 34.2130 / -293.527 / 0.79776 / 0.350610 / 0.001380
2-d*-r---Cu-2 / 37.8485 / -289.897 / 0.87481 / 0.229744 / 0.053865
1-d*-r---Cu-benz(C5) / 39.4951 / -288.245 / 0.82357 / 0.370748 / 0.003273
2-d-r---Cu-O12 / 40.4468 / -301.119 / 0.93378 / 0.556936 / 0.000395
1-d-r---Cu-O12 / 40.5831 / -287.157 / 0.93351 / 0.530613 / 0.000128
3-d-w--, 4-d-w--
4-d*-w---Cu-O8-O23 / 12.6915 / -332.316 / 0.98133 / 0.372705 / 0.102244
3-d*-w---Cu-O8-O23 / 13.0774 / -333.327 / 0.98060 / 0.370740 / 0.102458
4-d-w---Cu-O14 / 28.4192 / -316.589 / 0.92193 / 0.643358 / -0.000013
3-d-w---Cu-O14 / 29.0229 / -317.382 / 0.92187 / 0.648010 / -0.000023
4-d*-w---Cu-O26 / 50.1209 / -294.887 / 0.95114 / 0.468548 / -0.000005
3-d*-w---Cu-O26 / 50.4668 / -295.938 / 0.95112 / 0.489226 / 0.000011
4-d-w---Cu-O12 / 51.0886 / -293.919 / 0.93481 / 0.501335 / 0.000193
3-d-w-- , 4-d-w--
4-d*-w---Cu-O8-O23 / 13.2867 / -331.921 / 0.96315 / 0.389678 / 0.088033
3-d*-w---Cu-O8-O23 / 14.0342 / -332.990 / 0.91867 / 0.340030 / 0.046270
4-d-w---Cu-O14 / 29.3652 / -315.842 / 0.92110 / 0.645250 / -0.000027
3-d-w---Cu-O14 / 29.7391 / -317.285 / 0.92111 / 0.647774 / -0.000024
4-d-w---Cu-O12 / 48.4029 / -296.804 / 0.93144 / 0.525950 / 0.000176
4-d*-w---Cu-O26 / 49.1753 / -296.032 / 0.95397 / 0.474906 / 0.000001
3-d*-w---Cu-O26 / 49.4254 / -297.598 / 0.95340 / 0.481467 / 0.000000
1-d-r-u- , 2-d-r-u-
2-d*-r-u-*-Cu-O10-1 / 5.6817 / -328.071 / 0.174750 / 0.003832
1-d-r-u-b--Cu-O10-1 / 13.7777 / -319.983 / 0.89329 / 0.208126 / 0.000741
2-d-r-u--Cu-O12-1 / 17.3213 / -316.431 / 0.87803 / 0.239592 / 0.000303
2-d-r-u--Cu-O23 / 17.4550 / -316.298 / 0.91307 / 0.641585 / 0.000008
1-d-r-u-b--Cu-O12-1 / 17.8738 / -315.887 / 0.87883 / 0.233128 / 0.000079
1-d-r-u-b--Cu-O23 / 18.6663 / -315.095 / 0.91257 / 0.638628 / 0.000006
1-d-r-u-b--Cu-O14 / 32.1126 / -301.648 / 0.92224 / 0.666923 / -0.000006
2-d-r-u-b--Cu-O14 / 32.6442 / -301.117 / 0.92196 / 0.666322 / 0.000056
1-d-r-u-b--Cu-O26 / 34.9437 / -298.817 / 0.94965 / 0.496438 / -0.000022
1-s-w-- , 2-s-w--
1-s*-w---Cu-O10-O23 / 16.4821 / -329.009 / 0.88356 / 0.428391 / -0.000408
2-s*-w---Cu-O10-O23 / 16.6413 / -328.577 / 0.88299 / 0.427178 / -0.000465
2-s-w---Cu-O14 / 34.5222 / -310.696 / 0.92429 / 0.657693 / -0.000037
1-s-w---Cu-O14 / 34.7952 / -310.696 / 0.92345 / 0.651958 / 0.000159
2-s*-w---Cu-O12 / 36.7901 / -308.429 / 0.93222 / 0.539334 / 0.002554
1-s*-w---Cu-O12 / 37.5498 / -307.941 / 0.92974 / 0.543668 / 0.001833
1-s-w---Cu-O8 / 58.0090 / -287.482 / 0.93408 / 0.479109 / 0.000224
2-s-w---Cu-O8 / 58.2733 / -286.945 / 0.93369 / 0.481469 / 0.000206
1-s-w- , 2-s-w-
1-s*-w-a--Cu-O12-1 / 16.9912 / -330.491 / 0.91096 / 0.189361 / 0.004728
2-s*-w-a--Cu-O12-1 / 17.2710 / -330.211 / 0.91105 / 0.189089 / 0.004739
1-s*-w-a--Cu-O10-O23 / 20.8681 / -326.614 / 0.87868 / 0.405989 / 0.000004
2-s*-w-a--Cu-O10-O23 / 20.9946 / -326.487 / 0.87857 / 0.404922 / 0.000002
2-s-w--Cu-O14 / 35.9125 / -311.570 / 0.92113 / 0.649905 / -0.000065
1-s-w-a--Cu-O14 / 37.5154 / -309.967 / 0.92107 / 0.649206 / 0.000034
1-s-w--Cu-O8 / 58.4070 / -289.556 / 0.93344 / 0.490921 / 0.000760
2-s-w-a--Cu-O8 / 58.7055 / -288.777 / 0.93344 / 0.487823 / 0.000696
1-d-r--, 2-d-r--
1-d*-r---Cu-O23 / 17.5639 / -321.350 / 0.92213 / 0.667929 / 0.000120
1-d*-r---Cu-O8-O26 / 19.2380 / -319.676 / 0.88696 / 0.372188 / 0.009357
1-d*-r--*-Cu-O10 / 25.0461 / -313.868 / 0.91682 / 0.554620 / -0.002819
1-d-r---Cu-O14 / 28.8069 / -310.107 / 0.644892 / -0.000184
1-d-r---Cu-O12 / 46.6875 / -292.226 / 0.93439 / 0.553563 / 0.001079
3-s-w-- , 4-s-w--
3-s-w--*-Cu-O14 / 17.6655 / -321.670 / 0.92292 / 0.656120 / -0.000142
3-s*-w---Cu-O23 / 20.9018 / -318.434 / 0.92321 / 0.687802 / -0.000073
3-s*-w--*-Cu-O12 / 23.6999 / -315.636 / 0.93840 / 0.578730 / 0.001901
3-s-w--*-Cu-O8 / 29.0210 / -310.315 / 0.94327 / 0.468877 / 0.006549
3-s*-w---Cu-O10-O26 / 29.6847 / -309.651 / 0.88048 / 0.459041 / 0.000174
1-d-w-- , 2-d-w--
2-d*-w---Cu-O10-O23 / 19.4390 / -322.299 / 0.89663 / 0.434373 / 0.013493
1-d*-w---Cu-O10-O23 / 20.3215 / -321.396 / 0.88653 / 0.379324 / 0.014964
1-d-w---Cu-O14 / 29.3638 / -312.353 / 0.92094 / 0.639775 / -0.000002
2-d-w---Cu-O14 / 29.4086 / -312.329 / 0.92139 / 0.633523 / 0.000005
1-d*-w---Cu-O26 / 41.3153 / -300.402 / 0.94778 / 0.481408 / 0.000277
2-d*-w---Cu-O26 / 42.0226 / -299.715 / 0.94658 / 0.502985 / 0.000329
1-d-w---Cu-O12 / 49.4159 / -292.301 / 0.94158 / 0.564196 / 0.000084
2-d-w---Cu-O12 / 49.4770 / -292.261 / 0.93859 / 0.540213 / 0.000093
1-s-w-u- , 2-s-w-u-
2-s*-w-u-a--Cu-O12-1 / 19.5965 / -327.059 / 0.90566 / 0.175895 / 0.000493
1-s-w-u-a--Cu-O23 / 25.8810 / -320.775 / 0.90549 / 0.642814 / 0.000045
1-s-w-u-a--Cu-O10-O23 / 28.8312 / -317.824 / 0.89081 / 0.429200 / 0.001080
1-s-w-u-a--Cu-O26 / 53.0573 / -293.598 / 0.95302 / 0.485092 / -0.000003
1-d-w-- , 2-d-w--
2-d*-w---Cu-O10-O23 / 21.4300 / -320.136 / 0.90135 / 0.453213 / 0.009532
1-d*-w---Cu-O10-O23 / 21.7838 / -319.704 / 0.89736 / 0.433161 / 0.009203
1-d-w---Cu-O14 / 28.9176 / -312.570 / 0.92022 / 0.638912 / 0.000006
2-d-w---Cu-O14 / 29.1695 / -312.396 / 0.92036 / 0.637113 / -0.000002
2-d*-w---Cu-O26 / 40.3213 / -301.244 / 0.94764 / 0.489615 / 0.000103
1-d*-w---Cu-O26 / 40.5411 / -300.946 / 0.94826 / 0.480025 / 0.000126
2-d-w---Cu-O12 / 45.7645 / -295.801 / 0.93346 / 0.547888 / 0.000086
1-d-w---Cu-O12 / 46.4035 / -295.084 / 0.93322 / 0.555330 / 0.000047
1-d-w- , 2-d-w-
1-d*-w--Cu-O23 / 21.8152 / -328.648 / 0.91247 / 0.654542 / 0.000443
1-d*-w--Cu-O10-O23 / 23.8659 / -326.598 / 0.87670 / 0.345714 / 0.000924
1-d-w--Cu-O14 / 33.2290 / -317.234 / 0.91847 / 0.633318 / 0.000019
1-d*-w--Cu-O8-O26 / 34.7582 / -315.705 / 0.90070 / 0.395869 / 0.012427
1-d-w--Cu-O12 / 55.4549 / -295.009 / 0.93376 / 0.529090 / 0.000397
1-s-w-u-- , 2-s-w-u--
2-s*-w-u---Cu-O10-O23 / 26.9681 / -319.088 / 0.89141 / 0.452160 / -0.000591
1-s-w-u---Cu-O14 / 37.0240 / -307.103 / 0.92490 / 0.670773 / 0.000102
1-s-w-u---Cu-O26 / 54.3790 / -289.748 / 0.95302 / 0.485092 / -0.000003
3-d-w- , 4-d-w-
3-d-w--Cu-O12 / 48.6348 / -302.990 / 0.92956 / 0.539662 / -0.000007
4-d-w--Cu-O10-O26 / 49.0059 / -302.353 / 0.90432 / 0.480778 / 0.001509
3-d-w- , 4-d-w-
3-d-w--Cu-O12 / 52.2451 / -299.500 / 0.93375 / 0.525884 / -0.000006