#------------------------------------------------------------------------------ #$Date: 2014-07-12 07:06:18 +0300 (Sat, 12 Jul 2014) $ #$Revision: 120112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/01/90/7019048.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_7019048 loop_ _publ_author_name 'Zhao, Qiang' 'Liu, Xiu-Ming' 'Song, Wei-Chao' 'Bu, Xian-He' _publ_section_title ; Valence-induced assembly of Cu(I)-Cu(II) ions into different discrete coordination architectures by a disk-shaped polypyridyl ligand. ; _journal_issue 22 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 6683 _journal_page_last 6688 _journal_volume 41 _journal_year 2012 _chemical_formula_sum 'C94.4 H58.4 Cl31.2 Cu6 I6 N24' _chemical_formula_weight 3777.66 _chemical_name_systematic ; ? ; _space_group_IT_number 148 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _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 120.00 _cell_formula_units_Z 6 _cell_length_a 20.799(4) _cell_length_b 20.799(4) _cell_length_c 47.180(5) _cell_measurement_reflns_used 22143 _cell_measurement_temperature 113(2) _cell_measurement_theta_max 27.9 _cell_measurement_theta_min 1.2 _cell_volume 17676(5) _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)' _computing_data_collection 'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 113(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Rigaku Saturn724+ (2x2 bin mode)' _diffrn_measurement_method w-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 0.0496 _diffrn_reflns_av_sigmaI/netI 0.0359 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 56 _diffrn_reflns_limit_l_min -53 _diffrn_reflns_number 41085 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 1.21 _exptl_absorpt_coefficient_mu 3.325 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.665 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour dark-blue _exptl_crystal_density_diffrn 1.968 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_F_000 10008 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _platon_squeeze_details ;In order to subtract the contribution from the disordered solvent molecules, the SQUEEZE command was applied, which gave a new HKL file. The number of located electrons is 3635, is included in the formula, formula weight, calculated density, and F(000). These residual electron density were assigned to 10.4 chloroform molecules. So SQUEEZE 10.4 chloroform molecules per formula unit. This value calculated based upon electrons analysis. (One chloroform molecules would give 58 e). So the tentative formula for this compound is presented as in the text. See refs. (a) O. V. Dolomanov, D. B. Cordes, N. R. Champness, A. J. Blake, L. R. Hanton, G. B. Jameson, M. Schroder and C. Wilson. Chem. Commun., 2004, 642; (b) Y. Du, A. L. Thompson and D. O. Hare.Chem. Commun. 2008, 5987; (c) Y. F. Bi, X. T. Wang, W. P. Liao, X. F. Wang, X. W. Wang, H. J. Zhang, and S. Gao, J. Am. Chem. Soc. 2009, 131, 11650. ; _refine_diff_density_max 5.562 _refine_diff_density_min -2.773 _refine_diff_density_rms 0.158 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 361 _refine_ls_number_reflns 6944 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.033 _refine_ls_R_factor_all 0.0696 _refine_ls_R_factor_gt 0.0637 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+548.5780P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1525 _refine_ls_wR_factor_ref 0.1561 _reflns_number_gt 6159 _reflns_number_total 6944 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file c2dt00002d.txt _[local]_cod_data_source_block 1 _[local]_cod_cif_authors_sg_H-M R-3 _[local]_cod_chemical_formula_sum_orig C94.4H58.4Cl31.2Cu6I6N24 _cod_depositor_comments ; The following automatic conversions were performed: '__diffrn_measurement_device_type' tag replaced with '_diffrn_measurement_device_type'. Automatic conversion script Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 7019048 loop_ _symmetry_equiv_pos_as_xyz '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+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, -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+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' 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 I1 I 0.60530(3) 0.75138(3) 1.013045(11) 0.03885(17) Uani 1 1 d . I4 I 0.57718(3) 0.92713(3) 0.843518(11) 0.03887(17) Uani 1 1 d . Cu1 Cu 0.51395(5) 0.89138(5) 0.892685(19) 0.0276(2) Uani 1 1 d . Cu2 Cu 0.55334(4) 0.70234(5) 0.962969(18) 0.0245(2) Uani 1 1 d . N1 N 0.5924(3) 0.9220(3) 0.92369(13) 0.0251(13) Uani 1 1 d . N2 N 0.4814(3) 0.7735(3) 0.95935(11) 0.0180(11) Uani 1 1 d . N3 N 0.4415(3) 0.6259(3) 0.96236(11) 0.0189(11) Uani 1 1 d . N4 N 0.5500(3) 0.5970(3) 0.96077(12) 0.0208(12) Uani 1 1 d . N5 N 0.6261(3) 0.7627(3) 0.93137(12) 0.0222(12) Uani 1 1 d . N6 N 0.4871(3) 0.7542(3) 0.89558(12) 0.0227(12) Uani 1 1 d . N7 N 0.4207(3) 0.5991(3) 0.89237(11) 0.0205(11) Uani 1 1 d . N8 N 0.4960(3) 0.5292(3) 0.89689(12) 0.0233(12) Uani 1 1 d . C1 C 0.6646(4) 0.9694(4) 0.91701(17) 0.0323(17) Uani 1 1 d . H1 H 0.6756 0.9888 0.8988 0.039 Uiso 1 1 calc R C2 C 0.7217(4) 0.9901(4) 0.93562(19) 0.0380(19) Uani 1 1 d . H2 H 0.7701 1.0235 0.9301 0.046 Uiso 1 1 calc R C3 C 0.7076(4) 0.9616(4) 0.96226(17) 0.0340(17) Uani 1 1 d . H3 H 0.7462 0.9748 0.9751 0.041 Uiso 1 1 calc R C4 C 0.6352(4) 0.9128(4) 0.97013(17) 0.0313(16) Uani 1 1 d . H4 H 0.6240 0.8917 0.9881 0.038 Uiso 1 1 calc R C5 C 0.5794(3) 0.8961(4) 0.95015(15) 0.0220(14) Uani 1 1 d . C6 C 0.4998(4) 0.8442(4) 0.95739(13) 0.0201(13) Uani 1 1 d . C7 C 0.4099(3) 0.7228(4) 0.96262(13) 0.0183(13) Uani 1 1 d . C8 C 0.3881(4) 0.6446(4) 0.96277(13) 0.0178(13) Uani 1 1 d . C9 C 0.4208(4) 0.5539(4) 0.96069(14) 0.0207(13) Uani 1 1 d . C10 C 0.4824(4) 0.5356(4) 0.96235(14) 0.0197(13) Uani 1 1 d . C11 C 0.4733(4) 0.4660(4) 0.96656(14) 0.0216(14) Uani 1 1 d . H11 H 0.4260 0.4247 0.9680 0.026 Uiso 1 1 calc R C12 C 0.5353(4) 0.4585(4) 0.96859(15) 0.0269(15) Uani 1 1 d . H12 H 0.5302 0.4120 0.9715 0.032 Uiso 1 1 calc R C13 C 0.6051(4) 0.5204(4) 0.96626(15) 0.0275(15) Uani 1 1 d . H13 H 0.6476 0.5163 0.9671 0.033 Uiso 1 1 calc R C14 C 0.6099(4) 0.5883(4) 0.96265(15) 0.0282(15) Uani 1 1 d . H14 H 0.6568 0.6303 0.9614 0.034 Uiso 1 1 calc R C15 C 0.6993(4) 0.8007(4) 0.93744(18) 0.0327(17) Uani 1 1 d . H15 H 0.7139 0.7980 0.9558 0.039 Uiso 1 1 calc R C16 C 0.7538(4) 0.8431(5) 0.91816(18) 0.0383(19) Uani 1 1 d . H16 H 0.8037 0.8662 0.9231 0.046 Uiso 1 1 calc R C17 C 0.7324(4) 0.8506(4) 0.89107(19) 0.0382(19) Uani 1 1 d . H17 H 0.7679 0.8798 0.8777 0.046 Uiso 1 1 calc R C18 C 0.6578(4) 0.8143(4) 0.88425(17) 0.0336(18) Uani 1 1 d . H18 H 0.6421 0.8201 0.8664 0.040 Uiso 1 1 calc R C19 C 0.6070(4) 0.7693(4) 0.90439(16) 0.0233(14) Uani 1 1 d . C20 C 0.5261(3) 0.7201(3) 0.89734(13) 0.0168(12) Uani 1 1 d . C21 C 0.4122(4) 0.7110(4) 0.89274(13) 0.0194(13) Uani 1 1 d . C22 C 0.3789(4) 0.6326(4) 0.89249(14) 0.0221(14) Uani 1 1 d . C23 C 0.4944(4) 0.6425(4) 0.89366(13) 0.0222(14) Uani 1 1 d . C24 C 0.5370(4) 0.6025(4) 0.89213(13) 0.0210(13) Uani 1 1 d U C25 C 0.6116(4) 0.6356(4) 0.88463(15) 0.0277(15) Uani 1 1 d . H25 H 0.6385 0.6858 0.8800 0.033 Uiso 1 1 calc R C26 C 0.6454(4) 0.5918(4) 0.88416(16) 0.0312(17) Uani 1 1 d . H26 H 0.6953 0.6126 0.8795 0.037 Uiso 1 1 calc R C27 C 0.6040(4) 0.5181(4) 0.89070(17) 0.0339(17) Uani 1 1 d . H27 H 0.6259 0.4886 0.8915 0.041 Uiso 1 1 calc R C28 C 0.5290(4) 0.4879(4) 0.89615(16) 0.0298(16) Uani 1 1 d . H28 H 0.5004 0.4372 0.8994 0.036 Uiso 1 1 calc R 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 I1 0.0482(3) 0.0313(3) 0.0375(3) -0.0024(2) -0.0161(2) 0.0203(2) I4 0.0342(3) 0.0508(3) 0.0352(3) 0.0174(2) 0.0153(2) 0.0239(3) Cu1 0.0192(4) 0.0297(5) 0.0307(5) 0.0069(4) 0.0052(3) 0.0099(4) Cu2 0.0162(4) 0.0214(4) 0.0315(5) 0.0015(3) -0.0025(3) 0.0062(3) N1 0.018(3) 0.020(3) 0.037(3) 0.001(2) 0.005(2) 0.010(2) N2 0.015(3) 0.013(3) 0.024(3) -0.002(2) -0.002(2) 0.005(2) N3 0.022(3) 0.017(3) 0.022(3) -0.002(2) -0.001(2) 0.012(2) N4 0.016(3) 0.018(3) 0.029(3) 0.001(2) 0.003(2) 0.009(2) N5 0.014(3) 0.015(3) 0.033(3) -0.006(2) -0.002(2) 0.003(2) N6 0.018(3) 0.025(3) 0.024(3) -0.002(2) 0.003(2) 0.010(2) N7 0.023(3) 0.021(3) 0.017(3) 0.003(2) 0.003(2) 0.010(2) N8 0.025(3) 0.012(3) 0.033(3) -0.001(2) 0.005(2) 0.010(2) C1 0.024(4) 0.018(3) 0.042(4) -0.002(3) 0.015(3) 0.001(3) C2 0.003(3) 0.037(4) 0.060(5) -0.009(4) -0.002(3) 0.000(3) C3 0.025(4) 0.025(4) 0.043(5) -0.011(3) -0.006(3) 0.005(3) C4 0.025(4) 0.023(4) 0.042(4) -0.006(3) -0.004(3) 0.010(3) C5 0.012(3) 0.017(3) 0.033(4) -0.007(3) -0.004(3) 0.004(3) C6 0.020(3) 0.016(3) 0.020(3) -0.002(2) -0.003(3) 0.006(3) C7 0.018(3) 0.021(3) 0.019(3) -0.005(3) -0.005(2) 0.012(3) C8 0.023(3) 0.018(3) 0.014(3) -0.001(2) -0.002(2) 0.012(3) C9 0.024(3) 0.022(3) 0.022(3) 0.002(3) 0.000(3) 0.016(3) C10 0.022(3) 0.018(3) 0.023(3) -0.001(3) 0.004(3) 0.013(3) C11 0.022(3) 0.021(3) 0.025(3) -0.001(3) 0.003(3) 0.013(3) C12 0.035(4) 0.023(4) 0.028(4) 0.002(3) 0.002(3) 0.019(3) C13 0.027(4) 0.035(4) 0.033(4) 0.003(3) 0.001(3) 0.024(3) C14 0.019(3) 0.031(4) 0.031(4) -0.003(3) -0.003(3) 0.010(3) C15 0.021(4) 0.028(4) 0.048(5) -0.006(3) -0.005(3) 0.012(3) C16 0.015(4) 0.042(5) 0.054(5) 0.003(4) 0.014(3) 0.012(3) C17 0.024(4) 0.030(4) 0.053(5) 0.012(4) 0.017(4) 0.007(3) C18 0.024(4) 0.028(4) 0.039(4) 0.011(3) 0.018(3) 0.005(3) C19 0.020(3) 0.013(3) 0.042(4) -0.004(3) 0.000(3) 0.012(3) C20 0.011(3) 0.019(3) 0.019(3) 0.002(2) 0.002(2) 0.006(3) C21 0.023(3) 0.017(3) 0.017(3) 0.001(2) 0.002(3) 0.009(3) C22 0.026(4) 0.019(3) 0.018(3) 0.003(3) 0.004(3) 0.009(3) C23 0.022(3) 0.027(4) 0.018(3) 0.001(3) 0.002(3) 0.013(3) C24 0.025(3) 0.023(3) 0.018(3) -0.003(2) 0.003(3) 0.015(3) C25 0.029(4) 0.024(4) 0.033(4) -0.003(3) 0.005(3) 0.016(3) C26 0.024(4) 0.035(4) 0.041(4) 0.005(3) 0.015(3) 0.020(3) C27 0.040(4) 0.033(4) 0.041(4) -0.005(3) 0.001(4) 0.027(4) C28 0.033(4) 0.022(4) 0.036(4) -0.008(3) -0.010(3) 0.015(3) 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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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' Cl Cl 0.1484 0.1585 '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 N1 Cu1 N7 132.8(2) . 2_665 N1 Cu1 N8 105.3(2) . 2_665 N7 Cu1 N8 76.8(2) 2_665 2_665 N1 Cu1 I4 109.94(17) . . N7 Cu1 I4 115.75(15) 2_665 . N8 Cu1 I4 102.05(15) 2_665 . N5 Cu2 N3 131.8(2) . . N5 Cu2 N4 103.1(2) . . N3 Cu2 N4 76.4(2) . . N5 Cu2 I1 112.87(16) . . N3 Cu2 I1 113.91(15) . . N4 Cu2 I1 103.83(15) . . C5 N1 C1 115.9(6) . . C5 N1 Cu1 125.2(4) . . C1 N1 Cu1 118.7(5) . . C6 N2 C7 118.3(6) . . C9 N3 C8 118.3(6) . . C9 N3 Cu2 118.2(4) . . C8 N3 Cu2 123.5(4) . . C14 N4 C10 117.8(6) . . C14 N4 Cu2 124.7(5) . . C10 N4 Cu2 116.5(4) . . C15 N5 C19 116.1(6) . . C15 N5 Cu2 118.4(5) . . C19 N5 Cu2 125.4(4) . . C20 N6 C21 117.4(6) . . C23 N7 C22 117.7(6) . . C23 N7 Cu1 118.1(5) . 3_565 C22 N7 Cu1 124.1(5) . 3_565 C28 N8 C24 118.9(6) . . C28 N8 Cu1 125.0(5) . 3_565 C24 N8 Cu1 113.6(4) . 3_565 N1 C1 C2 123.5(7) . . N1 C1 H1 118.2 . . C2 C1 H1 118.2 . . C3 C2 C1 119.6(7) . . C3 C2 H2 120.2 . . C1 C2 H2 120.2 . . C2 C3 C4 119.3(7) . . C2 C3 H3 120.4 . . C4 C3 H3 120.4 . . C3 C4 C5 117.8(7) . . C3 C4 H4 121.1 . . C5 C4 H4 121.1 . . N1 C5 C4 123.8(6) . . N1 C5 C6 115.7(6) . . C4 C5 C6 120.5(6) . . N2 C6 C9 121.5(6) . 2_665 N2 C6 C5 114.7(6) . . C9 C6 C5 123.8(6) 2_665 . N2 C7 C8 120.8(6) . 2_665 N2 C7 C8 119.0(6) . . C8 C7 C8 119.8(6) 2_665 . N3 C8 C7 120.9(6) . 3_565 N3 C8 C7 118.9(6) . . C7 C8 C7 120.2(6) 3_565 . N3 C9 C6 119.6(6) . 3_565 N3 C9 C10 116.2(6) . . C6 C9 C10 124.2(6) 3_565 . N4 C10 C11 122.2(6) . . N4 C10 C9 111.9(5) . . C11 C10 C9 125.8(6) . . C10 C11 C12 119.0(6) . . C10 C11 H11 120.5 . . C12 C11 H11 120.5 . . C11 C12 C13 119.8(6) . . C11 C12 H12 120.1 . . C13 C12 H12 120.1 . . C14 C13 C12 118.0(6) . . C14 C13 H13 121.0 . . C12 C13 H13 121.0 . . N4 C14 C13 123.3(7) . . N4 C14 H14 118.4 . . C13 C14 H14 118.4 . . N5 C15 C16 124.2(8) . . N5 C15 H15 117.9 . . C16 C15 H15 117.9 . . C15 C16 C17 118.3(7) . . C15 C16 H16 120.8 . . C17 C16 H16 120.8 . . C18 C17 C16 119.3(7) . . C18 C17 H17 120.4 . . C16 C17 H17 120.4 . . C19 C18 C17 118.7(8) . . C19 C18 H18 120.7 . . C17 C18 H18 120.7 . . N5 C19 C18 123.3(7) . . N5 C19 C20 115.0(6) . . C18 C19 C20 121.7(7) . . N6 C20 C23 122.9(6) . . N6 C20 C19 115.3(6) . . C23 C20 C19 121.7(6) . . N6 C21 C22 120.0(6) . . N6 C21 C22 118.8(6) . 2_665 C22 C21 C22 121.0(7) . 2_665 N7 C22 C21 121.3(6) . . N7 C22 C21 119.7(6) . 3_565 C21 C22 C21 119.0(7) . 3_565 N7 C23 C20 119.9(6) . . N7 C23 C24 115.0(6) . . C20 C23 C24 125.0(6) . . N8 C24 C25 121.6(6) . . N8 C24 C23 114.0(6) . . C25 C24 C23 124.3(6) . . C24 C25 C26 118.6(7) . . C24 C25 H25 120.7 . . C26 C25 H25 120.7 . . C27 C26 C25 119.1(7) . . C27 C26 H26 120.4 . . C25 C26 H26 120.4 . . C26 C27 C28 119.0(7) . . C26 C27 H27 120.5 . . C28 C27 H27 120.5 . . N8 C28 C27 122.5(7) . . N8 C28 H28 118.7 . . C27 C28 H28 118.7 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 I1 Cu2 2.5861(10) . I4 Cu1 2.5856(10) . Cu1 N1 2.042(6) . Cu1 N7 2.055(6) 2_665 Cu1 N8 2.170(6) 2_665 Cu2 N5 2.046(6) . Cu2 N3 2.059(6) . Cu2 N4 2.160(6) . N1 C5 1.332(9) . N1 C1 1.359(9) . N2 C6 1.325(8) . N2 C7 1.335(8) . N3 C9 1.337(8) . N3 C8 1.349(8) . N4 C14 1.348(9) . N4 C10 1.349(9) . N5 C15 1.351(9) . N5 C19 1.360(9) . N6 C20 1.318(8) . N6 C21 1.362(9) . N7 C23 1.336(9) . N7 C22 1.360(9) . N7 Cu1 2.055(6) 3_565 N8 C28 1.341(9) . N8 C24 1.343(9) . N8 Cu1 2.170(6) 3_565 C1 C2 1.363(11) . C1 H1 0.9300 . C2 C3 1.358(12) . C2 H2 0.9300 . C3 C4 1.380(11) . C3 H3 0.9300 . C4 C5 1.398(10) . C4 H4 0.9300 . C5 C6 1.495(9) . C6 C9 1.422(9) 2_665 C7 C8 1.400(9) 2_665 C7 C8 1.453(9) . C8 C7 1.400(9) 3_565 C9 C6 1.422(10) 3_565 C9 C10 1.509(9) . C10 C11 1.377(9) . C11 C12 1.378(10) . C11 H11 0.9300 . C12 C13 1.382(11) . C12 H12 0.9300 . C13 C14 1.375(10) . C13 H13 0.9300 . C14 H14 0.9300 . C15 C16 1.375(11) . C15 H15 0.9300 . C16 C17 1.387(12) . C16 H16 0.9300 . C17 C18 1.382(11) . C17 H17 0.9300 . C18 C19 1.382(10) . C18 H18 0.9300 . C19 C20 1.506(9) . C20 C23 1.418(9) . C21 C22 1.416(9) . C21 C22 1.446(9) 2_665 C22 C21 1.446(9) 3_565 C23 C24 1.491(9) . C24 C25 1.392(10) . C25 C26 1.402(10) . C25 H25 0.9300 . C26 C27 1.367(11) . C26 H26 0.9300 . C27 C28 1.384(11) . C27 H27 0.9300 . C28 H28 0.9300 . 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_4 N7 Cu1 N1 C5 2.6(7) 2_665 . N8 Cu1 N1 C5 88.6(6) 2_665 . I4 Cu1 N1 C5 -162.2(5) . . N7 Cu1 N1 C1 178.9(5) 2_665 . N8 Cu1 N1 C1 -95.1(5) 2_665 . I4 Cu1 N1 C1 14.1(6) . . N5 Cu2 N3 C9 94.8(5) . . N4 Cu2 N3 C9 -0.8(5) . . I1 Cu2 N3 C9 -100.1(5) . . N5 Cu2 N3 C8 -83.3(6) . . N4 Cu2 N3 C8 -178.9(5) . . I1 Cu2 N3 C8 81.8(5) . . N5 Cu2 N4 C14 56.0(6) . . N3 Cu2 N4 C14 -173.6(6) . . I1 Cu2 N4 C14 -61.9(6) . . N5 Cu2 N4 C10 -135.5(5) . . N3 Cu2 N4 C10 -5.1(5) . . I1 Cu2 N4 C10 106.6(5) . . N3 Cu2 N5 C15 -170.0(5) . . N4 Cu2 N5 C15 -86.7(5) . . I1 Cu2 N5 C15 24.7(5) . . N3 Cu2 N5 C19 11.1(6) . . N4 Cu2 N5 C19 94.5(5) . . I1 Cu2 N5 C19 -154.1(5) . . C5 N1 C1 C2 0.5(11) . . Cu1 N1 C1 C2 -176.2(6) . . N1 C1 C2 C3 1.2(13) . . C1 C2 C3 C4 -0.8(12) . . C2 C3 C4 C5 -1.2(11) . . C1 N1 C5 C4 -2.7(10) . . Cu1 N1 C5 C4 173.7(5) . . C1 N1 C5 C6 179.7(6) . . Cu1 N1 C5 C6 -3.9(8) . . C3 C4 C5 N1 3.1(11) . . C3 C4 C5 C6 -179.4(6) . . C7 N2 C6 C9 4.5(9) . 2_665 C7 N2 C6 C5 -172.7(6) . . N1 C5 C6 N2 105.6(7) . . C4 C5 C6 N2 -72.1(8) . . N1 C5 C6 C9 -71.5(8) . 2_665 C4 C5 C6 C9 110.8(8) . 2_665 C6 N2 C7 C8 2.7(9) . 2_665 C6 N2 C7 C8 175.6(6) . . C9 N3 C8 C7 2.6(9) . 3_565 Cu2 N3 C8 C7 -179.3(4) . 3_565 C9 N3 C8 C7 -175.8(6) . . Cu2 N3 C8 C7 2.3(8) . . N2 C7 C8 N3 6.4(9) . . C8 C7 C8 N3 179.4(4) 2_665 . N2 C7 C8 C7 -172.1(4) . 3_565 C8 C7 C8 C7 1.0(12) 2_665 3_565 C8 N3 C9 C6 4.4(9) . 3_565 Cu2 N3 C9 C6 -173.8(5) . 3_565 C8 N3 C9 C10 -175.9(6) . . Cu2 N3 C9 C10 5.9(7) . . C14 N4 C10 C11 1.8(10) . . Cu2 N4 C10 C11 -167.5(5) . . C14 N4 C10 C9 178.5(6) . . Cu2 N4 C10 C9 9.2(7) . . N3 C9 C10 N4 -9.9(8) . . C6 C9 C10 N4 169.8(6) 3_565 . N3 C9 C10 C11 166.7(6) . . C6 C9 C10 C11 -13.7(11) 3_565 . N4 C10 C11 C12 -1.5(10) . . C9 C10 C11 C12 -177.7(6) . . C10 C11 C12 C13 -0.3(10) . . C11 C12 C13 C14 1.6(10) . . C10 N4 C14 C13 -0.4(10) . . Cu2 N4 C14 C13 168.0(5) . . C12 C13 C14 N4 -1.3(11) . . C19 N5 C15 C16 -1.2(11) . . Cu2 N5 C15 C16 179.8(6) . . N5 C15 C16 C17 3.3(12) . . C15 C16 C17 C18 -1.3(12) . . C16 C17 C18 C19 -2.5(12) . . C15 N5 C19 C18 -2.9(10) . . Cu2 N5 C19 C18 175.9(5) . . C15 N5 C19 C20 173.8(6) . . Cu2 N5 C19 C20 -7.3(8) . . C17 C18 C19 N5 4.8(11) . . C17 C18 C19 C20 -171.7(7) . . C21 N6 C20 C23 6.3(9) . . C21 N6 C20 C19 -172.1(6) . . N5 C19 C20 N6 105.6(7) . . C18 C19 C20 N6 -77.6(8) . . N5 C19 C20 C23 -72.8(8) . . C18 C19 C20 C23 104.0(8) . . C20 N6 C21 C22 1.6(9) . . C20 N6 C21 C22 176.2(6) . 2_665 C23 N7 C22 C21 2.7(9) . . Cu1 N7 C22 C21 178.9(5) 3_565 . C23 N7 C22 C21 -176.5(6) . 3_565 Cu1 N7 C22 C21 -0.3(8) 3_565 3_565 N6 C21 C22 N7 -6.2(9) . . C22 C21 C22 N7 179.2(4) 2_665 . N6 C21 C22 C21 173.0(4) . 3_565 C22 C21 C22 C21 -1.6(12) 2_665 3_565 C22 N7 C23 C20 5.0(9) . . Cu1 N7 C23 C20 -171.5(5) 3_565 . C22 N7 C23 C24 -177.3(5) . . Cu1 N7 C23 C24 6.2(7) 3_565 . N6 C20 C23 N7 -10.0(10) . . C19 C20 C23 N7 168.3(6) . . N6 C20 C23 C24 172.6(6) . . C19 C20 C23 C24 -9.2(10) . . C28 N8 C24 C25 4.3(10) . . Cu1 N8 C24 C25 -158.5(5) 3_565 . C28 N8 C24 C23 -179.7(6) . . Cu1 N8 C24 C23 17.6(7) 3_565 . N7 C23 C24 N8 -16.0(8) . . C20 C23 C24 N8 161.5(6) . . N7 C23 C24 C25 159.9(6) . . C20 C23 C24 C25 -22.6(10) . . N8 C24 C25 C26 -4.8(11) . . C23 C24 C25 C26 179.6(7) . . C24 C25 C26 C27 0.8(11) . . C25 C26 C27 C28 3.4(12) . . C24 N8 C28 C27 0.1(11) . . Cu1 N8 C28 C27 160.8(6) 3_565 . C26 C27 C28 N8 -4.0(12) . . 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 -0.114 -0.034 0.001 7445 3635 ' ' _journal_paper_doi 10.1039/c2dt00002d