data_Cu(Npy3) _audit_creation_date 2014-02-16 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'CC' _symmetry_Int_Tables_number 9 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,z+1/2 x+1/2,y+1/2,z x+1/2,-y+1/2,z+1/2 _cell_length_a 14.2786 _cell_length_b 18.6712 _cell_length_c 11.8323 _cell_angle_alpha 90.0000 _cell_angle_beta 92.9330 _cell_angle_gamma 90.0000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy Cu1 Cu 0.06967 0.19911 0.46983 0.01365 Uani 1.00 Cl1 Cl 0.17524 0.29094 0.50463 0.02665 Uani 1.00 Cl2 Cl 0.11538 0.08009 0.54406 0.02133 Uani 1.00 N1 N 0.11824 0.18072 0.31407 0.01723 Uani 1.00 N2 N 0.93367 -0.16430 -0.08524 0.01558 Uani 1.00 N3 N 0.52084 0.27232 -0.87896 0.01621 Uani 1.00 N4 N 0.43075 0.06751 -0.25357 0.01561 Uani 1.00 C1 C 0.15621 0.23179 0.24984 0.01734 Uani 1.00 H1 H 0.15450 0.28010 0.27490 0.02100 Uiso 1.00 C2 C 0.19756 0.21703 0.14908 0.01792 Uani 1.00 H2 H 0.22330 0.25480 0.10680 0.02200 Uiso 1.00 C3 C 0.20161 0.14629 0.10933 0.01573 Uani 1.00 C4 C 0.15823 0.09423 0.17430 0.02283 Uani 1.00 H4 H 0.15600 0.04580 0.14970 0.02700 Uiso 1.00 C5 C 0.11864 0.11345 0.27440 0.02267 Uani 1.00 H5 H 0.09030 0.07710 0.31720 0.02700 Uiso 1.00 C6 C 0.36862 0.08742 -0.17021 0.01405 Uani 1.00 C7 C 0.34849 0.03767 -0.08580 0.01977 Uani 1.00 H7 H 0.37360 -0.00940 -0.08860 0.02400 Uiso 1.00 C8 C 0.29210 0.05669 0.00170 0.01993 Uani 1.00 H8 H 0.27900 0.02210 0.05760 0.02400 Uiso 1.00 C9 C 0.25406 0.12580 0.00934 0.01451 Uani 1.00 C10 C 0.27269 0.17434 -0.07713 0.01573 Uani 1.00 H10 H 0.24680 0.22120 -0.07500 0.01900 Uiso 1.00 C11 C 0.32823 0.15570 -0.16605 0.01569 Uani 1.00 H11 H 0.33870 0.18940 -0.22410 0.01900 Uiso 1.00 C12 C 0.88609 -0.12895 -0.00712 0.01885 Uani 1.00 H12 H 0.91270 -0.12640 0.06800 0.02300 Uiso 1.00 C13 C 0.80050 -0.09615 -0.03094 0.01975 Uani 1.00 H13 H 0.76890 -0.07320 0.02780 0.02400 Uiso 1.00 C14 C 0.76018 -0.09666 -0.14150 0.01574 Uani 1.00 C15 C 0.80881 -0.13512 -0.22172 0.01783 Uani 1.00 H15 H 0.78360 -0.13930 -0.29730 0.02100 Uiso 1.00 C16 C 0.89399 -0.16709 -0.19032 0.01690 Uani 1.00 H16 H 0.92590 -0.19240 -0.24640 0.02000 Uiso 1.00 C17 C 0.50983 0.02334 -0.22054 0.01480 Uani 1.00 C18 C 0.53432 -0.03301 -0.29067 0.01713 Uani 1.00 H18 H 0.49550 -0.04430 -0.35580 0.02100 Uiso 1.00 C19 C 0.61499 -0.07265 -0.26585 0.01688 Uani 1.00 H19 H 0.63130 -0.11070 -0.31430 0.02000 Uiso 1.00 C20 C 0.67268 -0.05670 -0.16927 0.01597 Uani 1.00 C21 C 0.64704 -0.00011 -0.09978 0.02048 Uani 1.00 H21 H 0.68550 0.01140 -0.03440 0.02500 Uiso 1.00 C22 C 0.56626 0.03965 -0.12480 0.01874 Uani 1.00 H22 H 0.54970 0.07780 -0.07660 0.02300 Uiso 1.00 C23 C 0.45186 0.22425 -0.87125 0.01902 Uani 1.00 H23 H 0.41810 0.20990 -0.93870 0.02300 Uiso 1.00 C24 C 0.42727 0.19436 -0.76940 0.01828 Uani 1.00 H24 H 0.37760 0.16060 -0.76780 0.02200 Uiso 1.00 C25 C 0.47647 0.21458 -0.66931 0.01519 Uani 1.00 C26 C 0.54634 0.26585 -0.67817 0.02012 Uani 1.00 H26 H 0.58010 0.28240 -0.61200 0.02400 Uiso 1.00 C27 C 0.56697 0.29288 -0.78270 0.02011 Uani 1.00 H27 H 0.61570 0.32730 -0.78660 0.02400 Uiso 1.00 C28 C 0.43961 0.10786 -0.35434 0.01343 Uani 1.00 C29 C 0.52935 0.12607 -0.38798 0.01637 Uani 1.00 H29 H 0.58320 0.11410 -0.34140 0.02000 Uiso 1.00 C30 C 0.53905 0.16161 -0.48946 0.01691 Uani 1.00 H30 H 0.60000 0.17400 -0.51170 0.02000 Uiso 1.00 C31 C 0.46095 0.17965 -0.55989 0.01502 Uani 1.00 C32 C 0.37169 0.16247 -0.52488 0.01631 Uani 1.00 H32 H 0.31790 0.17530 -0.57100 0.02000 Uiso 1.00 C33 C 0.36059 0.12658 -0.42274 0.01575 Uani 1.00 H33 H 0.29960 0.11490 -0.39990 0.01900 Uiso 1.00 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.01328 0.01669 0.01129 -0.00245 0.00365 -0.00418 Cl1 0.02950 0.02870 0.02260 -0.01510 0.00960 -0.00980 Cl2 0.02260 0.01820 0.02310 0.00452 0.00030 -0.00049 N1 0.01440 0.02190 0.01580 -0.00280 0.00490 -0.00490 N2 0.01380 0.01910 0.01400 0.00190 0.00230 0.00370 N3 0.01560 0.02000 0.01320 0.00300 0.00250 0.00410 N4 0.01670 0.01890 0.01170 0.00610 0.00530 0.00460 C1 0.01870 0.01890 0.01470 0.00280 0.00360 -0.00150 C2 0.02010 0.01990 0.01410 0.00180 0.00410 0.00030 C3 0.01240 0.02220 0.01280 -0.00130 0.00270 -0.00260 C4 0.02530 0.02180 0.02250 -0.00920 0.01190 -0.00820 C5 0.02380 0.02340 0.02190 -0.01030 0.01170 -0.00710 C6 0.01410 0.01710 0.01120 0.00160 0.00300 0.00220 C7 0.02390 0.01720 0.01930 0.00410 0.01180 0.00480 C8 0.02390 0.01900 0.01780 0.00130 0.00990 0.00400 C9 0.01170 0.01880 0.01340 -0.00110 0.00420 -0.00210 C10 0.01640 0.01700 0.01400 0.00200 0.00280 -0.00090 C11 0.01840 0.01690 0.01210 0.00220 0.00390 0.00270 C12 0.01740 0.02580 0.01340 0.00510 0.00130 0.00100 C13 0.01850 0.02680 0.01410 0.00680 0.00240 0.00000 C14 0.01490 0.01770 0.01480 0.00210 0.00240 0.00220 C15 0.01820 0.02290 0.01240 0.00290 0.00100 0.00050 C16 0.01760 0.01900 0.01440 0.00300 0.00370 0.00030 C17 0.01570 0.01610 0.01290 0.00420 0.00380 0.00370 C18 0.01540 0.02080 0.01510 0.00310 -0.00010 -0.00040 C19 0.01720 0.01740 0.01600 0.00420 0.00060 -0.00100 C20 0.01450 0.01850 0.01500 0.00260 0.00170 0.00150 C21 0.02060 0.02660 0.01400 0.00510 -0.00160 -0.00100 C22 0.02040 0.01950 0.01640 0.00540 0.00160 -0.00270 C23 0.01870 0.02530 0.01280 -0.00270 -0.00170 0.00330 C24 0.01630 0.02330 0.01510 -0.00200 -0.00070 0.00560 C25 0.01450 0.01860 0.01270 0.00170 0.00300 0.00240 C26 0.02140 0.02470 0.01400 -0.00530 -0.00150 0.00210 C27 0.01940 0.02450 0.01640 -0.00350 0.00070 0.00350 C28 0.01520 0.01490 0.01040 0.00240 0.00260 0.00140 C29 0.01260 0.02290 0.01360 0.00130 0.00070 0.00330 C30 0.01320 0.02350 0.01420 -0.00140 0.00230 0.00300 C31 0.01650 0.01810 0.01060 0.00010 0.00210 0.00260 C32 0.01600 0.02160 0.01140 0.00210 0.00140 0.00230 C33 0.01410 0.01940 0.01400 0.00020 0.00310 0.00190 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type Cu1 Cl1 2.306 . S Cu1 Cl2 2.465 . S Cu1 N1 2.031 . S Cu1 N2 2.119 2_455 S Cu1 N3 2.025 4_456 S N1 C1 1.350 . S N1 C5 1.341 . S N2 C12 1.348 . S N2 C16 1.341 . S N2 Cu1 2.119 2_654 S N3 C23 1.339 . S N3 C27 1.342 . S N3 Cu1 2.025 4_553 S N4 C6 1.410 . S N4 C17 1.436 . S N4 C28 1.422 . S C1 H1 0.950 . S C1 C2 1.385 . S C2 H2 0.949 . S C2 C3 1.404 . S C3 C4 1.403 . S C3 C9 1.482 . S C4 H4 0.950 . S C4 C5 1.386 . S C5 H5 0.950 . S C6 C7 1.404 . S C6 C11 1.401 . S C7 H7 0.950 . S C7 C8 1.390 . S C8 H8 0.950 . S C8 C9 1.405 . S C9 C10 1.402 . S C10 H10 0.951 . S C10 C11 1.394 . S C11 H11 0.949 . S C12 H12 0.950 . S C12 C13 1.383 . S C13 H13 0.950 . S C13 C14 1.402 . S C14 C15 1.402 . S C14 C20 1.478 . S C15 H15 0.950 . S C15 C16 1.388 . S C16 H16 0.950 . S C17 C18 1.396 . S C17 C22 1.390 . S C18 H18 0.950 . S C18 C19 1.388 . S C19 H19 0.949 . S C19 C20 1.406 . S C20 C21 1.399 . S C21 H21 0.950 . S C21 C22 1.391 . S C22 H22 0.950 . S C23 H23 0.950 . S C23 C24 1.389 . S C24 H24 0.950 . S C24 C25 1.398 . S C25 C26 1.390 . S C25 C31 1.476 . S C26 H26 0.950 . S C26 C27 1.381 . S C27 H27 0.950 . S C28 C29 1.403 . S C28 C33 1.399 . S C29 H29 0.950 . S C29 C30 1.385 . S C30 H30 0.951 . S C30 C31 1.399 . S C31 C32 1.397 . S C32 H32 0.950 . S C32 C33 1.398 . S C33 H33 0.950 . S