data_Cu(bcppm) _audit_creation_date 2014-02-16 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'PNMA' _symmetry_Int_Tables_number 62 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y,z+1/2 -x,y+1/2,-z x+1/2,-y+1/2,-z+1/2 -x,-y,-z x+1/2,y,-z+1/2 x,-y+1/2,z -x+1/2,y+1/2,z+1/2 _cell_length_a 9.9995 _cell_length_b 19.2590 _cell_length_c 15.3449 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _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 N11 N 0.02690 -0.18885 0.42250 0.02430 Uani 1.00 N12 N 0.11330 -0.17758 0.35565 0.02367 Uani 1.00 C13 C 0.18210 -0.12125 0.37750 0.03910 Uani 1.00 H13 H 0.24980 -0.10070 0.34260 0.04700 Uiso 1.00 C14 C 0.14120 -0.09604 0.45930 0.04923 Uani 1.00 C15 C 0.04190 -0.14091 0.48514 0.03680 Uani 1.00 H15 H -0.00730 -0.13840 0.53800 0.04400 Uiso 1.00 C21B C 0.18370 -0.02550 0.49190 0.02600 Uani 0.50 C22B C 0.26650 0.02030 0.44760 0.04333 Uani 0.50 H22B H 0.28490 0.01340 0.38740 0.05200 Uiso 0.50 C23B C 0.32240 0.07630 0.49120 0.04000 Uani 0.50 H23B H 0.38090 0.10670 0.46090 0.04800 Uiso 0.50 C24B C 0.29440 0.08870 0.57830 0.02300 Uani 0.50 C25A C 0.19300 0.04925 0.62044 0.03350 Uani 1.00 H25B H 0.16310 0.06170 0.67710 0.04000 Uiso 0.50 C26A C 0.13780 -0.00805 0.57755 0.03460 Uani 1.00 H26B H 0.07050 -0.03520 0.60500 0.04200 Uiso 0.50 C27B C 0.36200 0.14800 0.62600 0.02167 Uani 0.50 O28 O 0.29790 0.17562 0.68396 0.02467 Uani 1.00 O29B O 0.47640 0.16630 0.60130 0.05467 Uani 0.50 Cu1 Cu 0.15801 -0.25000 0.26567 0.01596 Uani 1.00 C1 C -0.05740 -0.25000 0.41930 0.02120 Uani 1.00 H1A H -0.11050 -0.25000 0.36480 0.02500 Uiso 1.00 H1B H -0.12000 -0.25000 0.46920 0.02500 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 N11 0.02510 0.02250 0.02530 -0.00250 0.00170 -0.00820 N12 0.02550 0.01660 0.02890 -0.00370 0.00640 -0.00670 C13 0.03380 0.02610 0.05740 -0.01200 0.01740 -0.02320 C14 0.03290 0.04980 0.06500 -0.01380 0.01440 -0.04530 C15 0.02870 0.04350 0.03820 -0.00480 0.00690 -0.02600 C21B 0.03200 0.01800 0.02800 -0.00500 0.00200 -0.01100 C22B 0.04900 0.04500 0.03600 -0.02000 0.01400 -0.02300 C23B 0.04100 0.04000 0.03900 -0.01800 0.01500 -0.01900 C24B 0.02400 0.01500 0.03000 0.00100 -0.00100 -0.01100 C25A 0.04430 0.02730 0.02890 -0.00500 0.00080 -0.01040 C26A 0.04360 0.02730 0.03290 -0.01190 0.00410 -0.00890 C27B 0.02200 0.02400 0.01900 0.00000 -0.00500 -0.00900 O28 0.02780 0.01830 0.02790 0.00060 -0.00240 -0.00900 O29B 0.03100 0.06300 0.07000 -0.02100 0.01700 -0.04800 Cu1 0.02540 0.00737 0.01510 0.00000 -0.00035 0.00000 C1 0.02310 0.01830 0.02220 0.00000 -0.00060 0.00000 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 N11 C1 1.449 . S N11 C15 1.341 . D N11 N12 1.359 . S N12 Cu1 2.013 . S N12 C13 1.328 . D C13 C14 1.407 . S C13 H13 0.950 . S C14 C15 1.375 . S C14 C21B 1.509 . S C15 H15 0.950 . S C21B C22B 1.388 . S C21B C26A 1.432 . S C22B C23B 1.387 . S C22B H22B 0.951 . S C23B C24B 1.386 . S C23B H23B 0.949 . S C24B C27B 1.516 . S C24B C25A 1.422 . S C25A C26A 1.398 . S C25A H25B 0.950 . S C26A H26B 0.951 . S C27B O28 1.219 . S C27B O29B 1.256 . S O28 Cu1 1.954 2 S Cu1 N12 2.013 7_545 S Cu1 O28 1.954 8_544 S Cu1 O28 1.954 2_554 S C1 N11 1.449 7_545 S C1 H1A 0.991 . S C1 H1B 0.989 . S