APOACU 711231 1 0 44 59 138 143 144 149 153 166 173 184 DIAQUA-BIS(PHENOXYACETATO-O,O')-COPPER(II) C16 H18 CU1 O8 C.K.PROUT,R.A.ARMSTRON G,J.R.CARRUTHERS,J.G.FORREST,P.MURRAY-RUST,F.J.C.ROSSOTTI0089,,2791,1968 J.CHEM. SOC.A2.81.811/81,1/84 CONN APOACU 1 25 28 0 0711231 1.000 0 25 CU 6050 O 3050 O 3050 O 2050 O 2050 O 1250 O 1250 C 3050 C 2250 C 3050 C 2250 C 3050 C 3050 C 2150 C 2150 C 2150 C 2150 O 1050 O 1050 C 2150 C 2150 C 2150 C 2150 C 2150 C 2150 49001002 49001003 49001004 49001005 51001006 51001007 51002008 49002009 51003010 49003011 49004012 49005013 45008014 45008015 49009012 45010016 45010017 49011013 52012018 52013019 45014020 45015021 45016022 45017023 45020024 45021024 45022025 45023025 #APOACU 23711231 42 9 68 0328 2 4 64 21 0103112100000030011000000068 1626 728 2399 90 90 1104222001 4 3 6 0 0 3153151 14P1121/n 640 R=0.1130 Atom H16 removed from ATOM-list, for suspected coordinate error(s) C15 z -0.1763, not 0.1763 C5 z 0.1742, not 0.1762 C7 z 0.2151, not 0.2171 C14 z -0. 138, not -0.135 C18 z -0.1739, not -0.1729 O13 y -0.1588, not 0.1588. Phenyl rin g defined by C23-C28 have been interchanged in figure 2, the correct values are C23-C24 1.38,C24-C25 1.46, C25-C26 1.38, C26-C27 1.35, C27-C28 1.43 and C28-C23 1.40 211 0121 0112 0011 6101 6112 6 CU147C 68H 20O 68 CU1 0 0 0 CU2 32920 3440 40 C1 -5300 31470 3970 C11 38920 -27470 -3250 C12 32400 -31820 -8170 C13 23700 -16530 -13270 C14 20490 -1550 -13800 C15 14030 -1140 -17630 C16 11650 -15690 -21620 C17 15070 -30700 -21460 C18 21120 -31500 -17390 C2 1310 34400 8670 C21 27740 34530 4260 C22 34140 36340 8970 C23 42660 19200 13200 C24 45440 3410 13020 C25 51730 1500 17090 C26 54310 15100 21340 C27 51540 30600 21490 C28 45560 33100 17440 C3 9610 17540 13440 C4 12460 1960 13500 C5 18580 560 17420 C6 21100 14780 21750 C7 18200 30400 21510 C8 12370 32140 17570 H1 6910 47380 7820 H11 35690 -33370 -11920 H12 27020 -45000 -7350 H13 23340 -30340 3970 H14 22770 10280 -10480 H15 11260 10310 -17550 H17 13030 -42110 -24610 H18 23630 -43380 -17260 H19 17590 -21750 1690 H2 -1630 36220 12520 H21 39550 49700 8500 H22 30870 36360 12850 H23 42710 37650 -3490 H24 43000 -7620 9810 H25 54290 -10410 16780 H26 54690 13410 24590 H27 54010 41400 24770 H28 43330 45420 17690 H29 47760 29290 -1490 H3 -9540 -33820 3760 H4 10080 -9620 10370 H5 21140 -11270 17520 H6 25530 13650 25040 H7 20380 41480 24930 H8 10130 44480 17570 H9 -15200 -25050 1590 O1 -6810 17380 510 O11 40040 -13300 50 O12 43120 -38700 -2720 O13 29220 -15880 -8890 O14 23160 -16730 3890 O2 -9290 43450 3630 O21 26260 20980 550 O22 23690 46480 4150 O23 37250 20340 8900 O24 42510 23920 -3930 O3 4140 17880 9040 O4 -9680 -20180 3840 O1B 6810 -17380 -510 O3B -4140 -17880 -9040 O4B 9680 20180 -3840 C1B 5300 -31470 -3970 C2B -1310 -34400 -8670 C3B -9610 -17540 -13440 H3B 9540 33820 -3760 H9B 15200 25050 -1590 O2B 9290 -43450 -3630 H1B -6910 -47380 -7820 H2B 1630 -36220 -12520 C4B -12460 -1960 -13500 C8B -12370 -32140 -17570 C5B -18580 -560 -17420 H4B -10080 9620 -10370 C7B -18200 -30400 -21510 H8B -10130 -44480 -17570 C6B -21100 -14780 -21750 H5B -21140 11270 -17520 H7B -20380 -41480 -24930 H6B -25530 -13650 -25040 535412 528 7 8 91011 6271437161718192015222324252621 0 0 557 7 810115712 0146216 171819206264222324252664 3 4 4 2 2 3 213 2 2 1 1 1 1 165666667676869697070767677 7778788082 556 6561263135914611561216368698082