data_3DMOF-Campbell _audit_creation_date 2015-07-08 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'PNNM' _symmetry_Int_Tables_number 58 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,-z+1/2 -x,-y,-z x,y,-z x+1/2,-y+1/2,z+1/2 -x+1/2,y+1/2,z+1/2 _cell_length_a 11.9272 _cell_length_b 13.9540 _cell_length_c 20.1850 _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 O1 O 0.32160 0.15330 0.07210 0.07700 Uani 1.00 O2 O 0.15080 0.20860 0.07440 0.08200 Uani 1.00 N1 N 0.31300 0.49160 0.43250 0.06933 Uani 1.00 N2 N 0.40670 0.43610 0.44160 0.05200 Uani 1.00 C1 C 0.24520 0.20010 0.09600 0.06367 Uani 1.00 C2 C 0.27650 0.25380 0.16100 0.06267 Uani 1.00 C3 C 0.20240 0.31380 0.18400 0.10167 Uani 1.00 H3 H 0.13550 0.32590 0.15990 0.12200 Uiso 1.00 C4 C 0.22220 0.36170 0.24600 0.09633 Uani 1.00 H4 H 0.16730 0.40190 0.26570 0.11600 Uiso 1.00 C5 C 0.32250 0.34670 0.27450 0.09067 Uani 1.00 C6 C 0.39960 0.28850 0.25110 0.10767 Uani 1.00 H6 H 0.46900 0.27880 0.27320 0.12900 Uiso 1.00 C7 C 0.37320 0.24130 0.19120 0.09733 Uani 1.00 H7 H 0.42680 0.19920 0.17210 0.11700 Uiso 1.00 C8 C 0.33930 0.39640 0.34390 0.07800 Uani 1.00 C9 C 0.27430 0.46440 0.37410 0.07700 Uani 1.00 H9 H 0.20780 0.48960 0.35490 0.09200 Uiso 1.00 C10 C 0.42560 0.37900 0.39030 0.05933 Uani 1.00 H10 H 0.48570 0.33480 0.38570 0.07100 Uiso 1.00 Cu1 Cu 0.26257 0.07272 0.00000 0.05873 Uani 1.00 O3 O 0.41160 -0.03320 0.00000 0.20633 Uani 1.00 C11 C 0.47470 0.44920 0.50000 0.04167 Uani 1.00 H11 H 0.53660 0.40100 0.50000 0.05000 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 O1 0.06900 0.12000 0.04200 -0.03500 -0.01200 0.00100 O2 0.10300 0.11200 0.03100 -0.03500 -0.01600 -0.00800 N1 0.07400 0.07500 0.05900 0.01500 -0.04000 -0.03000 N2 0.05800 0.05900 0.03900 0.00400 -0.01300 -0.01000 C1 0.07900 0.08700 0.02500 -0.01900 -0.00900 0.02500 C2 0.06600 0.09100 0.03100 -0.01900 -0.01700 0.00500 C3 0.09300 0.11500 0.09700 0.00000 -0.05600 -0.00100 C4 0.11400 0.10000 0.07500 0.00600 -0.06500 -0.02000 C5 0.09000 0.10000 0.08200 -0.01600 -0.03200 0.00400 C6 0.06400 0.19300 0.06600 0.02300 -0.01900 -0.02400 C7 0.09500 0.12900 0.06800 -0.00300 -0.01400 -0.04400 C8 0.08300 0.09600 0.05500 -0.01000 -0.03600 -0.00800 C9 0.10200 0.07700 0.05200 0.03400 -0.04000 -0.03900 C10 0.05600 0.07500 0.04700 -0.00100 -0.02000 -0.01200 Cu1 0.05350 0.07380 0.04890 -0.01130 0.00000 0.00000 O3 0.07600 0.17300 0.37000 0.01400 0.00000 0.00000 C11 0.04500 0.05400 0.02600 -0.01000 0.00000 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 O1 Cu1 1.969 . S O1 C1 1.220 . S O2 C1 1.213 . S N1 C9 1.322 . S N1 N2 1.372 . S N1 Cu1 1.987 3 S N2 C10 1.326 . S N2 C11 1.442 . S C1 C2 1.556 . S C2 C3 1.303 . S C2 C7 1.316 . S C3 C4 1.438 . S C3 H3 0.950 . S C4 C5 1.344 . S C4 H4 0.950 . S C5 C6 1.315 . S C5 C8 1.576 . S C6 C7 1.412 . S C6 H6 0.950 . S C7 H7 0.950 . S C8 C9 1.369 . S C8 C10 1.413 . S C9 H9 0.950 . S C10 H10 0.950 . S Cu1 O1 1.969 6 S Cu1 O3 2.312 . S Cu1 N1 1.987 8_544 S Cu1 N1 1.987 3_545 S C11 N2 1.442 6_556 S C11 H11 0.999 . S C11 C11 1.541 2_665 S