#------------------------------------------------------------------------------ #$Date: 2016-03-26 17:19:08 +0200 (Sat, 26 Mar 2016) $ #$Revision: 180387 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/20/56/7205662.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7205662 loop_ _publ_author_name 'Perman, Jason A.' 'Cairns, Amy J.' 'Wojtas, \/Lukasz' 'Eddaoudi, Mohamed' 'Zaworotko, Michael J.' _publ_section_title ; Cocrystal controlled solid-state synthesis of a rigid tetracarboxylate ligand that pillars both square grid and Kagom\'e lattice layers ; _journal_issue 9 _journal_name_full CrystEngComm _journal_page_first 3130 _journal_paper_doi 10.1039/c0ce00542h _journal_volume 13 _journal_year 2011 _chemical_formula_sum 'C44 H28 Cu2 N4 O12' _chemical_formula_weight 931.78 _chemical_name_systematic ; ? ; _space_group_IT_number 74 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-I 2b 2' _symmetry_space_group_name_H-M 'I m m a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 14.981(2) _cell_length_b 36.371(5) _cell_length_c 10.922(2) _cell_measurement_reflns_used 6212 _cell_measurement_temperature 183(2) _cell_measurement_theta_max 27.3 _cell_measurement_theta_min 2.3 _cell_volume 5951.1(16) _computing_cell_refinement 'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)' _computing_data_collection 'SMART APEX (Bruker, 2010)' _computing_data_reduction 'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)' _computing_publication_material 'APEX2 (Bruker, 2010)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 183(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'BRUKER SMART APEX CCD' _diffrn_measurement_method 'omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0433 _diffrn_reflns_av_sigmaI/netI 0.0379 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 44 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 15247 _diffrn_reflns_theta_full 25.47 _diffrn_reflns_theta_max 25.47 _diffrn_reflns_theta_min 1.95 _exptl_absorpt_coefficient_mu 0.763 _exptl_absorpt_correction_T_max 0.9276 _exptl_absorpt_correction_T_min 0.9276 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS; (Sheldrick, 2008)' _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.040 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1896 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _platon_squeeze_details ; ; _refine_diff_density_max 0.580 _refine_diff_density_min -0.461 _refine_diff_density_rms 0.073 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 144 _refine_ls_number_reflns 2922 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.039 _refine_ls_R_factor_all 0.0491 _refine_ls_R_factor_gt 0.0429 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.7804P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1238 _refine_ls_wR_factor_ref 0.1285 _reflns_number_gt 2488 _reflns_number_total 2922 _reflns_threshold_expression >2sigma(I) _cod_data_source_file c0ce00542h.txt _cod_data_source_block pj289e _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius ; _cod_original_sg_symbol_H-M Imma _cod_database_code 7205662 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y+1/2, z' '-x, y+1/2, -z' 'x, -y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1, z+1/2' '-x+1/2, y+1, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x, y-1/2, -z' 'x, -y-1/2, z' '-x, y, z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 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 _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 1.0000 0.473733(9) 0.08590(3) 0.01812(17) Uani 1 2 d S . . N1 N 0.7500 0.34650(7) -0.2500 0.0302(6) Uani 1 2 d S . . O1 O 0.90614(11) 0.49402(4) -0.15409(15) 0.0302(4) Uani 1 1 d . . . O2 O 0.91021(11) 0.44887(4) -0.01447(15) 0.0309(4) Uani 1 1 d . . . O3 O 0.6362(2) 0.34674(6) -0.1161(3) 0.0992(12) Uani 1 1 d . . . C1 C 0.88184(16) 0.46370(7) -0.1108(2) 0.0250(5) Uani 1 1 d . . . C2 C 0.81278(14) 0.44327(6) -0.1814(2) 0.0251(5) Uani 1 1 d . . . C3 C 0.81138(16) 0.40494(6) -0.1792(2) 0.0292(5) Uani 1 1 d . . . H3 H 0.8523 0.3917 -0.1294 0.035 Uiso 1 1 calc R . . C4 C 0.7500 0.38643(8) -0.2500 0.0279(7) Uani 1 2 d S . . C5 C 0.7500 0.46214(9) -0.2500 0.0272(7) Uani 1 2 d S . . H5 H 0.7500 0.4883 -0.2500 0.033 Uiso 1 2 calc SR . . C6 C 0.6881(2) 0.32928(7) -0.1760(3) 0.0491(8) Uani 1 1 d . . . C7 C 0.6894(2) 0.28826(7) -0.1758(3) 0.0471(7) Uani 1 1 d . . . C8 C 0.6337(3) 0.26934(9) -0.1015(5) 0.108(2) Uani 1 1 d . . . H8 H 0.5943 0.2823 -0.0488 0.130 Uiso 1 1 calc R . . C9 C 0.7500 0.26957(9) -0.2500 0.0300(8) Uani 1 2 d S . . N21 N 1.0000 0.43559(8) 0.2363(2) 0.0262(6) Uani 1 2 d S . . C23 C 1.0000 0.38756(18) 0.4281(5) 0.0800(19) Uani 1 2 d S . . H23 H 1.0000 0.3709 0.4950 0.096 Uiso 1 2 d SR A . C21 C 0.9866(5) 0.44679(13) 0.3485(4) 0.0410(14) Uiso 0.50 1 d P A -1 H21 H 0.9770 0.4723 0.3615 0.049 Uiso 0.50 1 calc PR A -1 C22 C 0.9855(5) 0.42426(14) 0.4480(5) 0.0481(15) Uiso 0.50 1 d P A -1 C24 C 1.0179(5) 0.37442(18) 0.3126(6) 0.065(2) Uiso 0.50 1 d P A -1 C25 C 1.0157(4) 0.39969(14) 0.2174(4) 0.0477(15) Uiso 0.50 1 d P A -1 H25 H 1.0255 0.3913 0.1361 0.057 Uiso 0.50 1 calc PR A -1 C26 C 0.9725(6) 0.4382(3) 0.5765(7) 0.090(3) Uiso 0.50 1 d P A -1 H26A H 1.0089 0.4602 0.5890 0.135 Uiso 0.50 1 calc PR A -1 H26B H 0.9906 0.4191 0.6349 0.135 Uiso 0.50 1 calc PR A -1 H26C H 0.9094 0.4442 0.5893 0.135 Uiso 0.50 1 calc PR A -1 C27 C 1.0316(6) 0.3332(2) 0.2839(8) 0.105(3) Uiso 0.50 1 d P A -1 H27A H 1.0941 0.3288 0.2619 0.157 Uiso 0.50 1 calc PR A -1 H27B H 0.9931 0.3261 0.2154 0.157 Uiso 0.50 1 calc PR A -1 H27C H 1.0163 0.3186 0.3562 0.157 Uiso 0.50 1 calc PR A -1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0187(2) 0.0151(2) 0.0205(2) 0.00101(14) 0.000 0.000 N1 0.0363(15) 0.0138(13) 0.0404(16) 0.000 -0.0063(13) 0.000 O1 0.0326(9) 0.0234(9) 0.0346(9) 0.0023(7) -0.0112(7) -0.0073(7) O2 0.0361(9) 0.0237(8) 0.0330(9) 0.0040(7) -0.0141(7) -0.0065(7) O3 0.124(3) 0.0222(11) 0.151(3) -0.0040(14) 0.089(2) 0.0073(14) C1 0.0228(11) 0.0200(11) 0.0323(12) -0.0028(10) -0.0024(10) 0.0018(10) C2 0.0256(12) 0.0200(11) 0.0297(12) -0.0015(10) -0.0053(10) 0.0014(9) C3 0.0341(13) 0.0201(12) 0.0334(12) -0.0004(10) -0.0122(10) 0.0036(10) C4 0.0337(17) 0.0119(15) 0.0379(18) 0.000 -0.0044(15) 0.000 C5 0.0301(17) 0.0177(16) 0.0338(17) 0.000 -0.0046(14) 0.000 C6 0.0601(19) 0.0205(14) 0.0665(19) -0.0047(13) 0.0163(16) 0.0027(13) C7 0.0553(18) 0.0175(13) 0.0686(19) -0.0045(13) 0.0177(15) 0.0016(12) C8 0.138(4) 0.0254(18) 0.161(5) 0.002(2) 0.106(4) 0.003(2) C9 0.0358(18) 0.0186(17) 0.0356(17) 0.000 -0.0069(15) 0.000 N21 0.0324(15) 0.0215(14) 0.0247(14) 0.0065(12) 0.000 0.000 C23 0.112(5) 0.079(4) 0.049(3) 0.038(3) 0.000 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Cu1 O2 86.85(10) . 12_755 ? O2 Cu1 O1 166.98(7) . 9_765 ? O2 Cu1 O1 89.79(7) 12_755 9_765 ? O2 Cu1 O1 89.79(7) . 4_565 ? O2 Cu1 O1 166.98(7) 12_755 4_565 ? O1 Cu1 O1 90.69(10) 9_765 4_565 ? O2 Cu1 N21 97.45(7) . . ? O2 Cu1 N21 97.45(7) 12_755 . ? O1 Cu1 N21 95.45(7) 9_765 . ? O1 Cu1 N21 95.45(7) 4_565 . ? O2 Cu1 Cu1 86.40(5) . 9_765 ? O2 Cu1 Cu1 86.40(5) 12_755 9_765 ? O1 Cu1 Cu1 80.83(5) 9_765 9_765 ? O1 Cu1 Cu1 80.83(5) 4_565 9_765 ? N21 Cu1 Cu1 174.67(8) . 9_765 ? C6 N1 C6 126.0(3) . 7_644 ? C6 N1 C4 116.98(15) . . ? C6 N1 C4 116.98(15) 7_644 . ? C1 O1 Cu1 125.90(15) . 9_765 ? C1 O2 Cu1 120.21(15) . . ? O1 C1 O2 126.5(2) . . ? O1 C1 C2 116.5(2) . . ? O2 C1 C2 117.0(2) . . ? C5 C2 C3 119.6(2) . . ? C5 C2 C1 120.3(2) . . ? C3 C2 C1 120.0(2) . . ? C4 C3 C2 119.3(2) . . ? C4 C3 H3 120.4 . . ? C2 C3 H3 120.4 . . ? C3 C4 C3 121.5(3) 7_644 . ? C3 C4 N1 119.26(15) 7_644 . ? C3 C4 N1 119.26(15) . . ? C2 C5 C2 120.6(3) . 7_644 ? C2 C5 H5 119.7 . . ? C2 C5 H5 119.7 7_644 . ? O3 C6 N1 121.0(3) . . ? O3 C6 C7 122.5(3) . . ? N1 C6 C7 116.5(2) . . ? C8 C7 C9 120.2(3) . . ? C8 C7 C6 120.2(3) . . ? C9 C7 C6 119.6(3) . . ? C7 C8 C8 120.62(19) . 11_565 ? C7 C8 H8 119.7 . . ? C8 C8 H8 119.7 11_565 . ? C7 C9 C7 121.6(3) 7_644 . ? C7 C9 C9 119.18(16) 7_644 13_654 ? C7 C9 C9 119.18(16) . 13_654 ? C21 N21 C25 114.9(4) 12_755 . ? C21 N21 C25 118.3(4) . . ? C21 N21 C25 118.3(4) 12_755 12_755 ? C21 N21 C25 114.9(4) . 12_755 ? C21 N21 Cu1 121.0(3) 12_755 . ? C21 N21 Cu1 121.0(3) . . ? C25 N21 Cu1 120.7(3) . . ? C25 N21 Cu1 120.7(3) 12_755 . ? C22 C23 C24 117.0(5) 12_755 . ? C22 C23 C24 121.0(5) . . ? C22 C23 C24 121.0(5) 12_755 12_755 ? C22 C23 C24 117.0(5) . 12_755 ? C22 C23 H23 119.9 12_755 . ? C22 C23 H23 119.9 . . ? C24 C23 H23 119.0 . . ? C24 C23 H23 119.0 12_755 . ? N21 C21 C22 124.3(4) . . ? N21 C21 H21 117.9 . . ? C22 C21 H21 117.9 . . ? C21 C22 C23 117.2(5) . . ? C21 C22 C26 123.0(5) . . ? C23 C22 C26 119.8(6) . . ? C23 C24 C25 116.9(6) . . ? C23 C24 C27 123.3(6) . . ? C25 C24 C27 119.6(6) . . ? N21 C25 C24 122.2(5) . . ? N21 C25 H25 118.9 . . ? C24 C25 H25 118.9 . . ? C22 C26 H26A 109.5 . . ? C22 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C22 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C24 C27 H27A 109.5 . . ? C24 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C24 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 O2 1.9568(15) . ? Cu1 O2 1.9568(15) 12_755 ? Cu1 O1 1.9767(15) 9_765 ? Cu1 O1 1.9767(15) 4_565 ? Cu1 N21 2.150(3) . ? Cu1 Cu1 2.6780(7) 9_765 ? N1 C6 1.380(3) . ? N1 C6 1.380(3) 7_644 ? N1 C4 1.453(4) . ? O1 C1 1.254(3) . ? O1 Cu1 1.9767(15) 9_765 ? O2 C1 1.257(3) . ? O3 C6 1.198(4) . ? C1 C2 1.489(3) . ? C2 C5 1.384(3) . ? C2 C3 1.395(3) . ? C3 C4 1.377(3) . ? C3 H3 0.9500 . ? C4 C3 1.377(3) 7_644 ? C5 C2 1.385(3) 7_644 ? C5 H5 0.9500 . ? C6 C7 1.492(4) . ? C7 C8 1.351(4) . ? C7 C9 1.394(3) . ? C8 C8 1.407(7) 11_565 ? C8 H8 0.9500 . ? C9 C7 1.394(3) 7_644 ? C9 C9 1.424(6) 13_654 ? N21 C21 1.307(5) 12_755 ? N21 C21 1.307(5) . ? N21 C25 1.342(6) . ? N21 C25 1.342(6) 12_755 ? C23 C22 1.370(8) 12_755 ? C23 C22 1.370(8) . ? C23 C24 1.375(8) . ? C23 C24 1.375(8) 12_755 ? C23 H23 0.9493 . ? C21 C22 1.361(7) . ? C21 H21 0.9500 . ? C22 C26 1.504(9) . ? C24 C25 1.388(8) . ? C24 C27 1.545(10) . ? C25 H25 0.9500 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 Cu1 O2 C1 -89.30(18) 12_755 . . . ? O1 Cu1 O2 C1 -14.0(4) 9_765 . . . ? O1 Cu1 O2 C1 78.12(18) 4_565 . . . ? N21 Cu1 O2 C1 173.59(18) . . . . ? Cu1 Cu1 O2 C1 -2.71(17) 9_765 . . . ? Cu1 O1 C1 O2 2.6(4) 9_765 . . . ? Cu1 O1 C1 C2 -177.04(14) 9_765 . . . ? Cu1 O2 C1 O1 1.0(3) . . . . ? Cu1 O2 C1 C2 -179.28(15) . . . . ? O1 C1 C2 C5 -30.2(3) . . . . ? O2 C1 C2 C5 150.1(2) . . . . ? O1 C1 C2 C3 149.4(2) . . . . ? O2 C1 C2 C3 -30.3(3) . . . . ? C5 C2 C3 C4 3.0(3) . . . . ? C1 C2 C3 C4 -176.64(19) . . . . ? C2 C3 C4 C3 -1.50(16) . . . 7_644 ? C2 C3 C4 N1 178.50(16) . . . . ? C6 N1 C4 C3 -81.1(2) . . . 7_644 ? C6 N1 C4 C3 98.9(2) 7_644 . . 7_644 ? C6 N1 C4 C3 98.9(2) . . . . ? C6 N1 C4 C3 -81.1(2) 7_644 . . . ? C3 C2 C5 C2 -1.50(16) . . . 7_644 ? C1 C2 C5 C2 178.1(2) . . . 7_644 ? C6 N1 C6 O3 -179.0(4) 7_644 . . . ? C4 N1 C6 O3 1.0(4) . . . . ? C6 N1 C6 C7 0.6(2) 7_644 . . . ? C4 N1 C6 C7 -179.4(2) . . . . ? O3 C6 C7 C8 -3.4(6) . . . . ? N1 C6 C7 C8 176.9(4) . . . . ? O3 C6 C7 C9 178.4(3) . . . . ? N1 C6 C7 C9 -1.3(4) . . . . ? C9 C7 C8 C8 -2.5(5) . . . 11_565 ? C6 C7 C8 C8 179.3(2) . . . 11_565 ? C8 C7 C9 C7 -177.5(4) . . . 7_644 ? C6 C7 C9 C7 0.7(2) . . . 7_644 ? C8 C7 C9 C9 2.5(4) . . . 13_654 ? C6 C7 C9 C9 -179.3(2) . . . 13_654 ? O2 Cu1 N21 C21 -146.4(4) . . . 12_755 ? O2 Cu1 N21 C21 125.8(4) 12_755 . . 12_755 ? O1 Cu1 N21 C21 35.3(4) 9_765 . . 12_755 ? O1 Cu1 N21 C21 -55.9(4) 4_565 . . 12_755 ? O2 Cu1 N21 C21 -125.8(4) . . . . ? O2 Cu1 N21 C21 146.4(4) 12_755 . . . ? O1 Cu1 N21 C21 55.9(4) 9_765 . . . ? O1 Cu1 N21 C21 -35.3(4) 4_565 . . . ? O2 Cu1 N21 C25 55.6(3) . . . . ? O2 Cu1 N21 C25 -32.2(3) 12_755 . . . ? O1 Cu1 N21 C25 -122.7(3) 9_765 . . . ? O1 Cu1 N21 C25 146.1(3) 4_565 . . . ? O2 Cu1 N21 C25 32.2(3) . . . 12_755 ? O2 Cu1 N21 C25 -55.6(3) 12_755 . . 12_755 ? O1 Cu1 N21 C25 -146.1(3) 9_765 . . 12_755 ? O1 Cu1 N21 C25 122.7(3) 4_565 . . 12_755 ? C21 N21 C21 C22 -84.8(7) 12_755 . . . ? C25 N21 C21 C22 -1.5(8) . . . . ? C25 N21 C21 C22 20.7(8) 12_755 . . . ? Cu1 N21 C21 C22 179.9(5) . . . . ? N21 C21 C22 C23 0.4(10) . . . . ? N21 C21 C22 C26 178.2(7) . . . . ? C22 C23 C22 C21 84.4(6) 12_755 . . . ? C24 C23 C22 C21 2.2(8) . . . . ? C24 C23 C22 C21 -23.2(8) 12_755 . . . ? C22 C23 C22 C26 -93.4(7) 12_755 . . . ? C24 C23 C22 C26 -175.7(7) . . . . ? C24 C23 C22 C26 158.9(7) 12_755 . . . ? C22 C23 C24 C25 -23.9(8) 12_755 . . . ? C22 C23 C24 C25 -3.4(9) . . . . ? C24 C23 C24 C25 82.6(6) 12_755 . . . ? C22 C23 C24 C27 161.8(7) 12_755 . . . ? C22 C23 C24 C27 -177.8(7) . . . . ? C24 C23 C24 C27 -91.8(7) 12_755 . . . ? C21 N21 C25 C24 19.5(8) 12_755 . . . ? C21 N21 C25 C24 0.0(8) . . . . ? C25 N21 C25 C24 -85.3(6) 12_755 . . . ? Cu1 N21 C25 C24 178.7(5) . . . . ? C23 C24 C25 N21 2.4(10) . . . . ? C27 C24 C25 N21 176.9(6) . . . . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.188 -0.003 -0.003 2435 756 ' '