Electronic Supplementary Material for CrystEngComm This journal is (c) The Royal SOciety of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dan Li' _publ_contact_author_email DLI@STU.EDU.CN _publ_section_title ; Topological variation of cyano-bridged copper(I)-tetrazole coordination frameworks caused by azole-SBU versatility ; loop_ _publ_author_name 'Dan Li.' 'Xiao-Chun Huang.' 'Zhen Li.' 'Mian Li.' 'Seik Weng Ng.' ; Shun-Ze Zhan ; # Attachment 'complex1-2.cif' data_complex1 _database_code_depnum_ccdc_archive 'CCDC 646383' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C7 H9 Cu2 N10 Na' _chemical_formula_weight 383.31 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' Na Na 0.0362 0.0249 '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' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Pnma 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 9.4822(9) _cell_length_b 16.0485(14) _cell_length_c 8.9732(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1365.5(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2925 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 27.4 _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.865 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 760 _exptl_absorpt_coefficient_mu 3.151 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.5063 _exptl_absorpt_correction_T_max 0.7434 _exptl_absorpt_process_details 'SADABS (Bruker, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX area-dectector diffractometer' _diffrn_measurement_method '\f and \w-scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 7895 _diffrn_reflns_av_R_equivalents 0.0239 _diffrn_reflns_av_sigmaI/netI 0.0197 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.54 _diffrn_reflns_theta_max 27.49 _reflns_number_total 1599 _reflns_number_gt 1380 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2002)' _computing_cell_refinement 'SAINT (Bruker, 2002)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-II (Johnson, 1976)' _computing_publication_material SHELXL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.6644P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1599 _refine_ls_number_parameters 102 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0343 _refine_ls_R_factor_gt 0.0289 _refine_ls_wR_factor_ref 0.0800 _refine_ls_wR_factor_gt 0.0765 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 0.59951(3) 0.403616(16) 0.56106(3) 0.03568(13) Uani 1 1 d . . . Na1 Na 0.6363(2) 0.7500 0.2201(2) 0.0610(4) Uani 1 2 d S . . N1 N 0.6165(2) 0.28598(13) 0.5333(2) 0.0384(5) Uani 0.50 1 d P . . C1 C 0.6165(2) 0.28598(13) 0.5333(2) 0.0384(5) Uani 0.50 1 d P . . N2 N 0.6752(2) 0.49250(11) 0.4224(2) 0.0340(4) Uani 1 1 d . . . N3 N 0.60591(18) 0.56340(12) 0.3911(2) 0.0348(4) Uani 1 1 d . . . N4 N 0.6787(2) 0.60701(11) 0.2958(2) 0.0379(4) Uani 1 1 d . . . N5 N 0.7963(2) 0.56561(11) 0.2610(2) 0.0395(4) Uani 1 1 d . . . N6 N 0.4555(6) 0.7500 0.0400(6) 0.0818(13) Uani 1 2 d S A . C2 C 0.7929(2) 0.49599(14) 0.3418(3) 0.0394(5) Uani 1 1 d . . . C3 C 0.9058(3) 0.4318(2) 0.3430(5) 0.0770(12) Uani 1 1 d . . . H3A H 0.9298 0.4172 0.2424 0.115 Uiso 1 1 calc R . . H3B H 0.8728 0.3831 0.3947 0.115 Uiso 1 1 calc R . . H3C H 0.9875 0.4535 0.3927 0.115 Uiso 1 1 calc R . . C4 C 0.3679(6) 0.7500 -0.0393(6) 0.0794(15) Uani 1 2 d SD . . C5 C 0.2546(9) 0.7807(6) -0.1416(9) 0.107(3) Uani 0.50 1 d PDU A -1 H5A H 0.2765 0.8364 -0.1733 0.161 Uiso 0.50 1 calc PR A -1 H5B H 0.1659 0.7806 -0.0901 0.161 Uiso 0.50 1 calc PR A -1 H5C H 0.2488 0.7448 -0.2270 0.161 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 0.03846(19) 0.02332(18) 0.0453(2) 0.00406(10) -0.00055(11) 0.00244(10) Na1 0.0824(12) 0.0293(7) 0.0711(10) 0.000 -0.0186(9) 0.000 N1 0.0467(12) 0.0267(9) 0.0418(11) 0.0009(8) -0.0015(9) 0.0005(9) C1 0.0467(12) 0.0267(9) 0.0418(11) 0.0009(8) -0.0015(9) 0.0005(9) N2 0.0357(10) 0.0241(9) 0.0422(10) 0.0061(7) 0.0019(8) 0.0036(7) N3 0.0324(10) 0.0242(9) 0.0478(10) 0.0066(8) 0.0030(8) 0.0019(7) N4 0.0394(11) 0.0265(9) 0.0477(11) 0.0069(8) 0.0067(9) 0.0038(8) N5 0.0426(11) 0.0296(9) 0.0464(10) 0.0059(8) 0.0102(8) 0.0071(8) N6 0.086(3) 0.068(3) 0.092(3) 0.000 -0.022(3) 0.000 C2 0.0414(12) 0.0294(11) 0.0475(13) 0.0064(9) 0.0066(10) 0.0073(9) C3 0.068(2) 0.0559(18) 0.107(3) 0.036(2) 0.0353(19) 0.0314(16) C4 0.070(3) 0.104(5) 0.063(3) 0.000 0.002(3) 0.000 C5 0.103(5) 0.132(8) 0.087(5) -0.007(4) -0.017(4) 0.017(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 N1 1.911(2) . ? Cu1 N2 2.0244(18) . ? Cu1 N3 2.0637(18) 5_666 ? Cu1 N5 2.1067(19) 2_665 ? Na1 N6 2.356(5) . ? Na1 N4 2.4265(18) 7_575 ? Na1 N4 2.4265(18) . ? Na1 C1 2.939(3) 8_765 ? Na1 N1 2.939(3) 8_765 ? Na1 N1 2.939(3) 2_664 ? Na1 C1 2.939(3) 2_664 ? N1 C1 1.155(4) 7_565 ? N1 N1 1.155(4) 7_565 ? N1 Na1 2.939(3) 2_665 ? N2 C2 1.331(3) . ? N2 N3 1.344(2) . ? N3 N4 1.303(3) . ? N3 Cu1 2.0637(18) 5_666 ? N4 N5 1.335(3) . ? N5 C2 1.332(3) . ? N5 Cu1 2.1067(19) 2_664 ? N6 C4 1.095(7) . ? C2 C3 1.486(3) . ? C4 C5 1.496(7) 7_575 ? C4 C5 1.496(7) . ? 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 N1 Cu1 N2 125.87(9) . . ? N1 Cu1 N3 111.10(9) . 5_666 ? N2 Cu1 N3 106.37(7) . 5_666 ? N1 Cu1 N5 107.66(8) . 2_665 ? N2 Cu1 N5 101.07(8) . 2_665 ? N3 Cu1 N5 101.86(8) 5_666 2_665 ? N6 Na1 N4 108.19(7) . 7_575 ? N6 Na1 N4 108.19(7) . . ? N4 Na1 N4 142.08(13) 7_575 . ? N6 Na1 C1 100.90(15) . 8_765 ? N4 Na1 C1 80.90(7) 7_575 8_765 ? N4 Na1 C1 102.33(8) . 8_765 ? N6 Na1 N1 100.90(15) . 8_765 ? N4 Na1 N1 80.90(7) 7_575 8_765 ? N4 Na1 N1 102.33(8) . 8_765 ? C1 Na1 N1 0.00(11) 8_765 8_765 ? N6 Na1 N1 100.90(15) . 2_664 ? N4 Na1 N1 102.33(9) 7_575 2_664 ? N4 Na1 N1 80.90(7) . 2_664 ? C1 Na1 N1 22.66(9) 8_765 2_664 ? N1 Na1 N1 22.66(9) 8_765 2_664 ? N6 Na1 C1 100.90(15) . 2_664 ? N4 Na1 C1 102.33(9) 7_575 2_664 ? N4 Na1 C1 80.90(7) . 2_664 ? C1 Na1 C1 22.66(9) 8_765 2_664 ? N1 Na1 C1 22.66(9) 8_765 2_664 ? N1 Na1 C1 0.00(11) 2_664 2_664 ? C1 N1 N1 0.0(3) 7_565 7_565 ? C1 N1 Cu1 171.06(7) 7_565 . ? N1 N1 Cu1 171.06(7) 7_565 . ? C1 N1 Na1 78.67(4) 7_565 2_665 ? N1 N1 Na1 78.67(4) 7_565 2_665 ? Cu1 N1 Na1 100.76(8) . 2_665 ? C2 N2 N3 105.13(17) . . ? C2 N2 Cu1 131.37(15) . . ? N3 N2 Cu1 123.49(14) . . ? N4 N3 N2 109.45(17) . . ? N4 N3 Cu1 119.91(14) . 5_666 ? N2 N3 Cu1 129.45(14) . 5_666 ? N3 N4 N5 109.18(17) . . ? N3 N4 Na1 127.16(15) . . ? N5 N4 Na1 122.92(15) . . ? N4 N5 C2 105.67(18) . . ? N4 N5 Cu1 118.30(14) . 2_664 ? C2 N5 Cu1 132.17(16) . 2_664 ? C4 N6 Na1 177.3(5) . . ? N5 C2 N2 110.55(19) . . ? N5 C2 C3 124.6(2) . . ? N2 C2 C3 124.8(2) . . ? N6 C4 C5 160.8(4) . 7_575 ? N6 C4 C5 160.8(4) . . ? C5 C4 C5 38.5(7) 7_575 . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 0.370 _refine_diff_density_min -0.335 _refine_diff_density_rms 0.068 data_complex2 _database_code_depnum_ccdc_archive 'CCDC 646384' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C7 H9 Cu4 N11 O' _chemical_formula_weight 517.41 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' _cell_length_a 12.670(2) _cell_length_b 3.9209(7) _cell_length_c 15.407(3) _cell_angle_alpha 90.00 _cell_angle_beta 100.995(3) _cell_angle_gamma 90.00 _cell_volume 751.3(2) _cell_formula_units_Z 2 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used 2131 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 28.0 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.287 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 504 _exptl_absorpt_coefficient_mu 5.605 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2444 _exptl_absorpt_correction_T_max 0.4319 _exptl_absorpt_process_details 'SADABS (Bruker, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX area-dectector diffractometer' _diffrn_measurement_method '\f and \w-scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 4243 _diffrn_reflns_av_R_equivalents 0.0198 _diffrn_reflns_av_sigmaI/netI 0.0264 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -2 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.31 _diffrn_reflns_theta_max 25.99 _reflns_number_total 1478 _reflns_number_gt 1357 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2002)' _computing_cell_refinement 'SAINT (Bruker, 2002)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-II (Johnson, 1976)' _computing_publication_material SHELXL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+0.5601P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1478 _refine_ls_number_parameters 105 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0304 _refine_ls_R_factor_gt 0.0275 _refine_ls_wR_factor_ref 0.0792 _refine_ls_wR_factor_gt 0.0773 _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_restrained_S_all 1.057 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 -0.42354(3) 1.53860(11) -0.07677(3) 0.04203(16) Uani 1 1 d . . . Cu2 Cu -0.00873(3) 0.89694(11) 0.11657(2) 0.03913(16) Uani 1 1 d . . . N1 N -0.1194(2) 1.1447(7) 0.03566(15) 0.0344(6) Uani 1 1 d . . . N2 N -0.1139(2) 1.1983(7) -0.05011(16) 0.0376(6) Uani 1 1 d . . . N3 N -0.2025(2) 1.3453(7) -0.08879(16) 0.0374(6) Uani 1 1 d . . . H3 H -0.2172 1.4042 -0.1435 0.045 Uiso 1 1 calc R . . N4 N -0.2673(2) 1.3912(7) -0.03080(16) 0.0347(6) Uani 1 1 d . . . C1 C -0.2140(2) 1.2671(8) 0.04597(19) 0.0319(6) Uani 1 1 d . . . C2 C -0.2535(3) 1.2685(10) 0.1305(2) 0.0475(8) Uani 1 1 d . . . H2A H -0.2009 1.1641 0.1758 0.071 Uiso 1 1 calc R . . H2B H -0.3196 1.1430 0.1235 0.071 Uiso 1 1 calc R . . H2C H -0.2656 1.4993 0.1470 0.071 Uiso 1 1 calc R . . C3 C -0.4573(2) 1.3776(7) -0.19679(17) 0.0365(6) Uani 0.50 1 d P . 1 N5 N -0.4794(2) 1.2718(8) -0.2675(2) 0.0426(7) Uani 0.50 1 d P . 1 N5' N -0.4573(2) 1.3776(7) -0.19679(17) 0.0365(6) Uani 0.50 1 d P . 2 C3' C -0.4794(2) 1.2718(8) -0.2675(2) 0.0426(7) Uani 0.50 1 d P . 2 C4 C -0.4814(2) 1.8927(7) -0.01762(18) 0.0350(6) Uani 0.50 1 d P . 3 N6 N -0.4814(2) 1.8927(7) -0.01762(18) 0.0350(6) Uani 0.50 1 d P . 4 O1W O -0.2500 1.7770(10) -0.2500 0.0607(10) Uani 1 2 d S . . H1W H -0.3052 1.8904 -0.2436 0.073 Uiso 0.50 1 d PR . . 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 0.0395(3) 0.0497(3) 0.0349(2) -0.01142(17) 0.00202(18) 0.01335(18) Cu2 0.0333(2) 0.0573(3) 0.0251(2) 0.00902(16) 0.00136(16) 0.00514(16) N1 0.0292(13) 0.0505(15) 0.0224(12) 0.0044(11) 0.0024(9) 0.0077(11) N2 0.0312(13) 0.0564(16) 0.0248(12) 0.0079(12) 0.0045(10) 0.0109(12) N3 0.0354(14) 0.0524(16) 0.0234(12) 0.0066(11) 0.0027(10) 0.0092(12) N4 0.0306(13) 0.0438(15) 0.0283(13) -0.0013(10) 0.0023(10) 0.0062(10) C1 0.0288(14) 0.0381(15) 0.0273(14) -0.0053(12) 0.0016(11) 0.0008(12) C2 0.0421(18) 0.072(2) 0.0304(16) -0.0022(16) 0.0111(13) 0.0056(17) C3 0.0405(16) 0.0432(16) 0.0233(13) -0.0073(11) -0.0002(11) 0.0080(12) N5 0.0377(15) 0.0486(17) 0.0404(17) -0.0016(14) 0.0048(12) -0.0012(13) N5' 0.0405(16) 0.0432(16) 0.0233(13) -0.0073(11) -0.0002(11) 0.0080(12) C3' 0.0377(15) 0.0486(17) 0.0404(17) -0.0016(14) 0.0048(12) -0.0012(13) C4 0.0361(15) 0.0360(14) 0.0333(15) -0.0050(11) 0.0075(11) -0.0009(11) N6 0.0361(15) 0.0360(14) 0.0333(15) -0.0050(11) 0.0075(11) -0.0009(11) O1W 0.062(2) 0.052(2) 0.064(2) 0.000 0.0027(19) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C4 1.884(3) . ? Cu1 C3 1.923(3) . ? Cu1 N4 2.055(2) . ? Cu2 C3' 1.874(3) 4_676 ? Cu2 N5 1.874(3) 4_676 ? Cu2 N1 1.949(2) . ? Cu2 N2 2.052(3) 3_575 ? N1 C1 1.328(4) . ? N1 N2 1.353(3) . ? N2 N3 1.301(3) . ? N2 Cu2 2.052(3) 3_575 ? N3 N4 1.335(3) . ? N3 H3 0.8600 . ? N4 C1 1.337(4) . ? C1 C2 1.482(4) . ? C2 H2A 0.9600 . ? C2 H2B 0.9600 . ? C2 H2C 0.9600 . ? C3 N5 1.150(4) . ? N5 Cu2 1.874(3) 4_575 ? C4 C4 1.150(5) 3_495 ? O1W H1W 0.8500 . ? 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 C4 Cu1 C3 132.15(12) . . ? C4 Cu1 N4 118.61(11) . . ? C3 Cu1 N4 105.19(11) . . ? C3' Cu2 N5 0.0(2) 4_676 4_676 ? C3' Cu2 N1 140.67(12) 4_676 . ? N5 Cu2 N1 140.67(12) 4_676 . ? C3' Cu2 N2 112.31(11) 4_676 3_575 ? N5 Cu2 N2 112.31(11) 4_676 3_575 ? N1 Cu2 N2 107.02(10) . 3_575 ? C1 N1 N2 106.1(2) . . ? C1 N1 Cu2 131.3(2) . . ? N2 N1 Cu2 122.48(19) . . ? N3 N2 N1 108.4(2) . . ? N3 N2 Cu2 121.44(19) . 3_575 ? N1 N2 Cu2 130.13(18) . 3_575 ? N2 N3 N4 109.9(2) . . ? N2 N3 H3 125.1 . . ? N4 N3 H3 125.1 . . ? N3 N4 C1 105.8(2) . . ? N3 N4 Cu1 118.81(18) . . ? C1 N4 Cu1 134.3(2) . . ? N1 C1 N4 109.9(3) . . ? N1 C1 C2 124.8(3) . . ? N4 C1 C2 125.3(3) . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? N5 C3 Cu1 177.6(3) . . ? C3 N5 Cu2 177.3(3) . 4_575 ? C4 C4 Cu1 178.7(4) 3_495 . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.99 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.539 _refine_diff_density_min -0.567 _refine_diff_density_rms 0.088