HEADER CSD ENTRY CuI8w-d4_best_deH.MOL CRYST1 1.0000 1.0000 1.0000 90.00 90.00 90.00 SCALE1 1.000000 0.000000 0.000000 0.000000 SCALE2 0.000000 1.000000 0.000000 0.000000 SCALE3 0.000000 0.000000 1.000000 0.000000 HETATM 1 Cu1 UNK 1 0.000 0.000 0.000 1.00 0.00 Cu HETATM 2 N2 UNK 1 -0.364 -0.807 -1.776 1.00 0.00 N HETATM 3 N3 UNK 1 1.601 -1.158 0.184 1.00 0.00 N HETATM 4 N4 UNK 1 0.203 0.560 1.893 1.00 0.00 N HETATM 5 N5 UNK 1 -1.763 0.909 -0.066 1.00 0.00 N HETATM 6 O6 UNK 1 1.082 1.665 -0.789 1.00 0.00 O HETATM 7 C7 UNK 1 1.619 -2.418 0.544 1.00 0.00 C HETATM 8 C8 UNK 1 -1.988 2.161 -0.390 1.00 0.00 C HETATM 9 C9 UNK 1 -0.744 1.041 2.671 1.00 0.00 C HETATM 10 C10 UNK 1 0.512 -1.406 -2.556 1.00 0.00 C HETATM 11 C11 UNK 1 -2.991 0.384 0.246 1.00 0.00 C HETATM 12 C12 UNK 1 2.909 -0.830 -0.068 1.00 0.00 C HETATM 13 C13 UNK 1 -1.545 -0.900 -2.446 1.00 0.00 C HETATM 14 C14 UNK 1 1.322 0.565 2.667 1.00 0.00 C HETATM 15 N15 UNK 1 2.854 -2.896 0.529 1.00 0.00 N HETATM 16 N16 UNK 1 -3.277 2.447 -0.296 1.00 0.00 N HETATM 17 N17 UNK 1 -0.272 1.325 3.882 1.00 0.00 N HETATM 18 N18 UNK 1 -0.061 -1.844 -3.673 1.00 0.00 N HETATM 19 C19 UNK 1 -3.927 1.329 0.094 1.00 0.00 C HETATM 20 C20 UNK 1 3.684 -1.897 0.156 1.00 0.00 C HETATM 21 C21 UNK 1 -1.375 -1.540 -3.629 1.00 0.00 C HETATM 22 C22 UNK 1 1.045 1.035 3.906 1.00 0.00 C HETATM 23 H23 UNK 1 0.726 -3.003 0.811 1.00 0.00 H HETATM 24 H24 UNK 1 -1.212 2.873 -0.708 1.00 0.00 H HETATM 25 H25 UNK 1 -1.791 1.180 2.364 1.00 0.00 H HETATM 26 H26 UNK 1 1.577 -1.536 -2.310 1.00 0.00 H HETATM 27 H27 UNK 1 -3.179 -0.653 0.561 1.00 0.00 H HETATM 28 H28 UNK 1 3.265 0.160 -0.391 1.00 0.00 H HETATM 29 H29 UNK 1 -2.507 -0.519 -2.074 1.00 0.00 H HETATM 30 H30 UNK 1 2.318 0.241 2.329 1.00 0.00 H HETATM 31 H31 UNK 1 3.137 -3.881 0.757 1.00 0.00 H HETATM 32 H32 UNK 1 -3.719 3.378 -0.501 1.00 0.00 H HETATM 33 H33 UNK 1 -0.832 1.700 4.687 1.00 0.00 H HETATM 34 H34 UNK 1 0.424 -2.351 -4.453 1.00 0.00 H HETATM 35 H35 UNK 1 -5.008 1.220 0.264 1.00 0.00 H HETATM 36 H36 UNK 1 4.780 -1.948 0.066 1.00 0.00 H HETATM 37 H37 UNK 1 -2.138 -1.752 -4.391 1.00 0.00 H HETATM 38 H38 UNK 1 1.745 1.165 4.744 1.00 0.00 H HETATM 39 O39 UNK 1 -1.521 -2.342 1.108 1.00 0.00 O HETATM 40 O40 UNK 1 0.964 -2.691 3.652 1.00 0.00 O HETATM 41 H41 UNK 1 0.980 -3.600 3.897 1.00 0.00 H HETATM 42 H42 UNK 1 0.756 -2.246 4.455 1.00 0.00 H HETATM 43 O43 UNK 1 -2.346 1.934 -2.976 1.00 0.00 O HETATM 44 H44 UNK 1 -2.521 2.783 -3.345 1.00 0.00 H HETATM 45 H45 UNK 1 -2.377 1.357 -3.720 1.00 0.00 H HETATM 46 O46 UNK 1 -1.060 -4.236 -0.730 1.00 0.00 O HETATM 47 H47 UNK 1 -1.395 -3.953 -1.564 1.00 0.00 H HETATM 48 H48 UNK 1 -0.699 -5.087 -0.912 1.00 0.00 H HETATM 49 O49 UNK 1 -3.879 -2.003 -0.996 1.00 0.00 O HETATM 50 H50 UNK 1 -4.736 -2.225 -0.673 1.00 0.00 H HETATM 51 H51 UNK 1 -3.686 -2.692 -1.609 1.00 0.00 H HETATM 52 O52 UNK 1 2.750 -0.071 -2.368 1.00 0.00 O HETATM 53 H53 UNK 1 3.602 0.191 -2.672 1.00 0.00 H HETATM 54 H54 UNK 1 2.192 0.080 -3.111 1.00 0.00 H HETATM 55 O55 UNK 1 -0.521 3.662 1.621 1.00 0.00 O HETATM 56 H56 UNK 1 -1.141 4.226 2.051 1.00 0.00 H HETATM 57 H57 UNK 1 -0.085 4.233 1.012 1.00 0.00 H HETATM 58 O58 UNK 1 -3.044 -1.757 2.772 1.00 0.00 O HETATM 59 H59 UNK 1 -3.482 -0.958 2.531 1.00 0.00 H HETATM 60 H60 UNK 1 -3.425 -1.976 3.606 1.00 0.00 H HETATM 61 O61 UNK 1 3.624 0.983 1.087 1.00 0.00 O HETATM 62 H62 UNK 1 4.524 1.156 0.872 1.00 0.00 H HETATM 63 H63 UNK 1 3.408 1.659 1.706 1.00 0.00 H CONECT 1 2 3 4 5 CONECT 1 6 CONECT 2 1 10 13 CONECT 3 1 7 12 CONECT 4 1 9 14 CONECT 5 1 8 11 CONECT 6 1 CONECT 7 3 15 23 CONECT 8 5 16 24 CONECT 9 4 17 25 CONECT 10 2 18 26 CONECT 11 5 19 27 CONECT 12 3 20 28 CONECT 13 2 21 29 CONECT 14 4 22 30 CONECT 15 7 20 31 CONECT 16 8 19 32 CONECT 17 9 22 33 CONECT 18 10 21 34 CONECT 19 11 16 35 CONECT 20 12 15 36 CONECT 21 13 18 37 CONECT 22 14 17 38 CONECT 23 7 CONECT 24 8 CONECT 25 9 CONECT 26 10 CONECT 27 11 CONECT 28 12 CONECT 29 13 CONECT 30 14 CONECT 31 15 CONECT 32 16 CONECT 33 17 CONECT 34 18 CONECT 35 19 CONECT 36 20 CONECT 37 21 CONECT 38 22 CONECT 39 CONECT 40 41 42 CONECT 41 40 CONECT 42 40 CONECT 43 44 45 CONECT 44 43 CONECT 45 43 CONECT 46 47 48 CONECT 47 46 CONECT 48 46 CONECT 49 50 51 CONECT 50 49 CONECT 51 49 CONECT 52 53 54 CONECT 53 52 CONECT 54 52 CONECT 55 56 57 CONECT 56 55 CONECT 57 55 CONECT 58 59 60 CONECT 59 58 CONECT 60 58 CONECT 61 62 63 CONECT 62 61 CONECT 63 61 MASTER 0 0 0 0 0 0 0 3 63 0 64 0 END