data_Cu(HL)2 _audit_creation_date 2014-02-16 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'R-3' _symmetry_Int_Tables_number 148 _symmetry_cell_setting trigonal loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z -x+y,-x,z -x,-y,-z y,-x+y,-z x-y,x,-z x+2/3,y+1/3,z+1/3 -y+2/3,x-y+1/3,z+1/3 -x+y+2/3,-x+1/3,z+1/3 -x+2/3,-y+1/3,-z+1/3 y+2/3,-x+y+1/3,-z+1/3 x-y+2/3,x+1/3,-z+1/3 x+1/3,y+2/3,z+2/3 -y+1/3,x-y+2/3,z+2/3 -x+y+1/3,-x+2/3,z+2/3 -x+1/3,-y+2/3,-z+2/3 y+1/3,-x+y+2/3,-z+2/3 x-y+1/3,x+2/3,-z+2/3 _cell_length_a 33.6525 _cell_length_b 33.6525 _cell_length_c 4.8013 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.0000 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 O12 O 0.80690 0.10553 0.33040 0.02416 Uani 1.00 N2 N 0.89084 0.18826 0.37970 0.02074 Uani 1.00 N3 N 0.89485 0.16248 0.58270 0.02219 Uani 1.00 C10 C 0.93189 0.22440 0.33930 0.02268 Uani 1.00 H10 H 0.93880 0.24810 0.20760 0.02700 Uiso 1.00 O13 O 0.84403 0.09796 -0.02870 0.03498 Uani 1.00 C7 C 0.79535 0.03138 0.23290 0.02256 Uani 1.00 C5 C 0.79060 -0.04166 0.11930 0.02989 Uani 1.00 H5 H 0.80030 -0.05930 0.01520 0.03600 Uiso 1.00 C8 C 0.76167 0.01184 0.43440 0.02179 Uani 1.00 H8 H 0.75240 0.02980 0.53900 0.02600 Uiso 1.00 C9 C 0.96414 0.22269 0.52120 0.01986 Uani 1.00 C6 C 0.80915 0.00449 0.07800 0.02957 Uani 1.00 H6 H 0.83220 0.01910 -0.06010 0.03500 Uiso 1.00 C4 C 0.93848 0.18220 0.67480 0.02101 Uani 1.00 C11 C 0.81733 0.08181 0.17190 0.02482 Uani 1.00 H3 H 0.86990 0.13980 0.64600 0.04800 Uiso 1.00 Cu1 Cu 0.83333 0.16667 0.16667 0.01867 Uani 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 O12 0.01550 0.01230 0.03700 0.00120 -0.00680 0.00860 N2 0.01350 0.01590 0.02770 0.00350 -0.00460 0.00680 N3 0.01370 0.01940 0.02750 0.00380 -0.00250 0.01000 C10 0.01190 0.01850 0.02990 0.00180 -0.00510 0.00690 O13 0.02970 0.02410 0.03720 0.00300 0.00280 0.01540 C7 0.01730 0.01590 0.02620 0.00210 -0.00350 0.00700 C5 0.03130 0.02580 0.03060 0.01280 0.01470 0.00590 C8 0.02170 0.01400 0.02710 0.00700 0.00080 0.00270 C9 0.01350 0.01910 0.02450 0.00630 -0.00350 0.00020 C6 0.02530 0.02650 0.02990 0.00770 0.01110 0.01150 C4 0.01560 0.02230 0.02370 0.00840 -0.00280 0.00180 C11 0.01460 0.01830 0.03140 0.00060 -0.00760 0.01050 Cu1 0.00910 0.01040 0.02950 -0.00038 -0.00537 0.00749 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 O12 Cu1 1.952 . S O12 C11 1.273 . S N2 Cu1 1.978 . S N2 N3 1.356 . S N2 C10 1.321 . S N3 C4 1.348 . S N3 H3 0.860 . S C10 H10 0.951 . S C10 C9 1.416 . S O13 C11 1.242 . S C7 C8 1.381 . S C7 C6 1.417 . S C7 C11 1.503 . S C5 H5 0.950 . S C5 C6 1.368 . S C5 C4 1.409 6_546 S C8 H8 0.950 . S C8 C9 1.412 6_546 S C9 C4 1.403 . S C9 C8 1.412 5_666 S C6 H6 0.950 . S C4 C5 1.409 5_666 S Cu1 O12 1.952 10_655 S Cu1 N2 1.978 10_655 S