# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2002 data_global _journal_name_full 'New J.Chem.(Nouv.J.Chim.)' _journal_coden_Cambridge 0440 _journal_volume ? _journal_year ? _journal_page_first ? loop_ _publ_author_name 'Nirmalendu Ray Chaudhuri' 'Tian-Huey Lu' 'Tapas Kumar Maji' 'Golam Mostafa' 'Joan Ribas' 'Saugata Sain' _publ_contact_author_name 'Prof Nirmalendu Ray Chaudhur' _publ_contact_author_address ; Prof Nirmalendu Ray Chaudhuri Department of Chemistry Indian Association for the Cultivation of Science Jadavpur Calcutta 700 032 INDIA ; _publ_contact_author_email ICNRC@MAHENDRA.IACS.RES.IN _publ_section_title ; A novel layered and pillared topology in 3D open framework: synthesis, crystal structure and magnetic properties ; data_CIF_of_Complex_1 _database_code_CSD 183452 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C42 H44 Cu3 N6 O10, 2(N O3), 2(H2 O)' _chemical_formula_sum 'C42 H48 Cu3 N8 O18' _chemical_formula_weight 1143.53 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 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.3890(14) _cell_length_b 16.3111(16) _cell_length_c 10.9990(11) _cell_angle_alpha 90.00 _cell_angle_beta 91.352(2) _cell_angle_gamma 90.00 _cell_volume 2401.4(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used all _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Parallelopiped _exptl_crystal_colour Blue _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.581 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1174 _exptl_absorpt_coefficient_mu 1.399 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.82258 _exptl_absorpt_correction_T_max 0.95908 _exptl_absorpt_process_details ? _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14940 _diffrn_reflns_av_R_equivalents 0.0597 _diffrn_reflns_av_sigmaI/netI 0.1010 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.52 _diffrn_reflns_theta_max 28.30 _reflns_number_total 5727 _reflns_number_gt 3109 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for windows (Farrugia, 1997)' _computing_publication_material 'Platon99 (Spek, 1999)' _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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.0000P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5727 _refine_ls_number_parameters 361 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1090 _refine_ls_R_factor_gt 0.0479 _refine_ls_wR_factor_ref 0.1110 _refine_ls_wR_factor_gt 0.0965 _refine_ls_goodness_of_fit_ref 0.891 _refine_ls_restrained_S_all 0.911 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.001 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 0.49386(3) 0.24003(2) 0.80452(4) 0.02468(13) Uani 1 1 d . . . Cu2 Cu 0.5000 0.5000 1.0000 0.0570(3) Uani 1 2 d SD . . N1 N 0.6463(2) 0.24343(17) 0.8059(3) 0.0330(7) Uani 1 1 d . . . N2 N 0.3418(2) 0.23397(18) 0.7897(3) 0.0351(7) Uani 1 1 d . . . O1 O 0.49081(17) 0.34345(13) 0.7112(2) 0.0284(6) Uani 1 1 d . A . O2 O 0.5010(2) 0.41238(15) 0.8781(3) 0.0589(9) Uani 1 1 d . A . O3 O 0.5046(2) 0.58980(15) 0.8431(2) 0.0534(9) Uani 1 1 d . A . O4 O 0.50129(16) 0.62442(13) 0.6502(2) 0.0278(6) Uani 1 1 d . . . O1W O 0.4892(2) 0.26054(14) 1.0067(2) 0.0453(7) Uani 1 1 d . . . H1W1 H 0.4790 0.2165 1.0583 0.054 Uiso 1 1 d . . . H2W1 H 0.4868 0.2942 1.0556 0.054 Uiso 1 1 d . . . C1 C 0.6981(3) 0.1968(3) 0.8855(4) 0.0488(12) Uani 1 1 d . . . H1 H 0.6611 0.1583 0.9368 0.059 Uiso 1 1 d . . . C2 C 0.8002(3) 0.2003(3) 0.9011(5) 0.0601(14) Uani 1 1 d . . . H2 H 0.8373 0.1477 0.9494 0.072 Uiso 1 1 d . . . C3 C 0.8551(3) 0.2536(3) 0.8335(4) 0.0534(12) Uani 1 1 d . . . C4 C 0.8022(3) 0.3010(3) 0.7487(5) 0.0623(14) Uani 1 1 d . . . H4 H 0.8377 0.3361 0.6826 0.075 Uiso 1 1 d . . . C5 C 0.7007(3) 0.2942(3) 0.7386(4) 0.0491(12) Uani 1 1 d . . . H5 H 0.6656 0.3239 0.6756 0.059 Uiso 1 1 d . . . C6 C 0.9680(3) 0.2615(3) 0.8492(5) 0.0664(14) Uani 1 1 d . . . H6A H 0.9956 0.2333 0.9150 0.080 Uiso 1 1 d . . . H6B H 0.9873 0.3294 0.8266 0.080 Uiso 1 1 d . . . C7 C 0.0182(3) 0.2082(3) 0.7583(5) 0.0632(14) Uani 1 1 d . . . H7A H 0.0025 0.1436 0.7806 0.076 Uiso 1 1 d . . . H7B H -0.0040 0.2240 0.6629 0.076 Uiso 1 1 d . . . C8 C 0.1325(3) 0.2177(3) 0.7698(5) 0.0555(12) Uani 1 1 d . . . C9 C 0.1838(3) 0.2746(3) 0.7038(5) 0.0702(16) Uani 1 1 d . . . H9 H 0.1451 0.3078 0.6429 0.084 Uiso 1 1 d . . . C10 C 0.2859(3) 0.2807(3) 0.7138(4) 0.0549(13) Uani 1 1 d . . . H10 H 0.3231 0.3194 0.6571 0.066 Uiso 1 1 d . . . C11 C 0.2921(3) 0.1800(3) 0.8582(4) 0.0537(12) Uani 1 1 d . . . H11 H 0.3331 0.1485 0.9416 0.064 Uiso 1 1 d . . . C12 C 0.1892(3) 0.1710(3) 0.8507(5) 0.0683(15) Uani 1 1 d . . . H12 H 0.1601 0.1346 0.9185 0.082 Uiso 1 1 d . . . C13 C 0.4970(3) 0.4106(2) 0.7674(3) 0.0278(8) Uani 1 1 d . . . C14 C 0.5002(4) 0.4847(2) 0.6859(4) 0.0492(12) Uani 1 1 d . A . H14A H 0.4451 0.4947 0.5993 0.059 Uiso 1 1 d . . . H14B H 0.5863 0.4804 0.6407 0.059 Uiso 1 1 d . . . C15 C 0.5024(3) 0.5716(2) 0.7342(3) 0.0271(8) Uani 1 1 d . . . N3 N 0.3606(3) 0.5019(3) 0.9873(4) 0.0487(14) Uani 0.65 1 d PG A 1 C16 C 0.3121(4) 0.5763(2) 0.9679(5) 0.072(2) Uani 0.65 1 d PG A 1 H16 H 0.3488 0.6246 0.9649 0.086 Uiso 0.65 1 calc PR A 1 C17 C 0.2088(4) 0.5784(3) 0.9529(6) 0.088(3) Uani 0.65 1 d PG A 1 H17 H 0.1763 0.6282 0.9400 0.106 Uiso 0.65 1 calc PR A 1 C18 C 0.1539(3) 0.5062(4) 0.9574(6) 0.087(3) Uani 0.65 1 d PG A 1 C19 C 0.2024(4) 0.4318(3) 0.9768(6) 0.098(3) Uani 0.65 1 d PG A 1 H19 H 0.1657 0.3835 0.9798 0.118 Uiso 0.65 1 calc PR A 1 C20 C 0.3057(4) 0.4297(2) 0.9918(5) 0.075(2) Uani 0.65 1 d PG A 1 H20 H 0.3381 0.3799 1.0048 0.090 Uiso 0.65 1 calc PR A 1 C21 C 0.0344(8) 0.5074(6) 0.9364(9) 0.121(4) Uani 0.65 1 d P . 1 H21A H 0.0166 0.4652 0.8777 0.145 Uiso 0.65 1 calc PR . 1 H21B H 0.0157 0.5598 0.9008 0.145 Uiso 0.65 1 calc PR . 1 N3A N 0.3264(4) 0.5034(4) 0.9925(7) 0.043(2) Uani 0.35 1 d PGD A 2 C16A C 0.2743(6) 0.5024(5) 1.1003(5) 0.065(4) Uani 0.35 1 d PG A 2 H16A H 0.3089 0.5001 1.1746 0.078 Uiso 0.35 1 calc PR A 2 C17A C 0.1705(6) 0.5050(6) 1.0971(8) 0.077(5) Uani 0.35 1 d PG A 2 H17A H 0.1356 0.5043 1.1693 0.092 Uiso 0.35 1 calc PR A 2 C18A C 0.1188(4) 0.5085(6) 0.9862(10) 0.076(5) Uani 0.35 1 d PGD A 2 C19A C 0.1709(6) 0.5095(6) 0.8784(8) 0.080(5) Uani 0.35 1 d PG A 2 H19A H 0.1363 0.5119 0.8041 0.096 Uiso 0.35 1 calc PR A 2 C20A C 0.2747(6) 0.5069(5) 0.8815(6) 0.061(4) Uani 0.35 1 d PG A 2 H20A H 0.3096 0.5076 0.8094 0.073 Uiso 0.35 1 calc PR A 2 C21A C 0.0089(12) 0.5313(11) 0.979(2) 0.108(7) Uani 0.35 1 d PD . 2 H21C H -0.0084 0.5776 1.0297 0.130 Uiso 0.35 1 calc PR . 2 H21D H -0.0172 0.5383 0.8966 0.130 Uiso 0.35 1 calc PR . 2 N5 N 0.2297(5) 0.5013(3) 0.5134(6) 0.0834(16) Uani 1 1 d . B 3 O5 O 0.2701(5) 0.5362(3) 0.4354(5) 0.143(2) Uani 1 1 d . B 3 O6 O 0.1393(5) 0.5079(3) 0.5209(7) 0.187(3) Uani 1 1 d . B 3 O7 O 0.2701(5) 0.4622(3) 0.5842(6) 0.170(3) Uani 1 1 d . B 3 O2W O 0.0035(4) 0.5814(4) 0.3630(6) 0.202(3) Uani 1 1 d . C 3 H1W2 H 0.0541 0.5577 0.3981 0.242 Uiso 1 1 d . D 3 H2W2 H -0.0485 0.5590 0.3938 0.242 Uiso 1 1 d . E 3 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 0.0275(2) 0.0172(2) 0.0293(2) 0.00100(19) 0.00033(17) 0.00102(18) Cu2 0.1247(8) 0.0202(4) 0.0261(4) -0.0027(3) -0.0014(4) -0.0023(4) N1 0.0286(16) 0.0288(17) 0.0416(19) 0.0058(14) 0.0004(14) -0.0031(13) N2 0.0320(18) 0.0291(17) 0.045(2) 0.0074(15) 0.0062(15) 0.0007(14) O1 0.0413(16) 0.0130(12) 0.0308(14) -0.0015(11) 0.0004(11) -0.0001(10) O2 0.135(3) 0.0161(14) 0.0258(16) -0.0011(11) -0.0011(17) -0.0048(15) O3 0.112(3) 0.0207(15) 0.0268(16) -0.0025(11) -0.0018(16) -0.0035(14) O4 0.0349(15) 0.0149(12) 0.0334(14) 0.0014(10) -0.0009(11) -0.0005(9) O1W 0.084(2) 0.0218(14) 0.0309(15) -0.0007(12) 0.0068(14) -0.0014(13) C1 0.036(3) 0.052(3) 0.058(3) 0.019(2) -0.005(2) -0.0024(19) C2 0.032(3) 0.065(3) 0.084(4) 0.025(3) -0.005(3) 0.002(2) C3 0.029(2) 0.068(3) 0.063(3) 0.001(3) 0.002(2) 0.001(2) C4 0.038(3) 0.077(4) 0.073(4) 0.024(3) 0.011(3) -0.006(2) C5 0.033(3) 0.061(3) 0.054(3) 0.019(2) 0.005(2) 0.000(2) C6 0.039(3) 0.085(4) 0.076(4) -0.005(3) 0.000(2) 0.004(3) C7 0.037(3) 0.072(3) 0.081(4) -0.011(3) 0.004(3) 0.001(2) C8 0.031(3) 0.062(3) 0.073(4) -0.001(3) 0.006(2) 0.002(2) C9 0.032(3) 0.088(4) 0.089(4) 0.038(3) -0.012(3) 0.006(2) C10 0.036(3) 0.062(3) 0.067(3) 0.027(2) -0.002(2) 0.003(2) C11 0.032(3) 0.059(3) 0.070(3) 0.026(2) 0.003(2) 0.001(2) C12 0.040(3) 0.074(4) 0.091(4) 0.037(3) 0.013(3) 0.005(2) C13 0.034(2) 0.0190(19) 0.031(2) 0.0021(15) -0.0002(18) 0.0016(14) C14 0.101(4) 0.0137(19) 0.033(2) 0.0024(16) 0.003(2) 0.000(2) C15 0.031(2) 0.0151(17) 0.035(2) 0.0000(15) 0.0014(18) -0.0002(14) N3 0.062(4) 0.037(3) 0.047(3) -0.003(3) -0.003(3) 0.002(3) C16 0.082(6) 0.048(5) 0.086(6) -0.009(4) 0.000(5) 0.013(4) C17 0.109(8) 0.046(5) 0.109(8) 0.001(5) -0.001(6) -0.007(5) C18 0.083(7) 0.102(8) 0.074(6) 0.002(5) -0.016(5) 0.010(6) C19 0.090(8) 0.056(6) 0.148(10) 0.005(6) -0.015(7) -0.010(5) C20 0.084(7) 0.061(5) 0.079(6) 0.000(4) -0.002(5) -0.013(5) C21 0.171(12) 0.094(8) 0.096(8) 0.024(7) -0.019(8) 0.015(7) N3A 0.017(5) 0.065(7) 0.046(6) -0.008(5) -0.002(5) 0.004(4) C16A 0.051(10) 0.093(12) 0.051(9) -0.005(8) 0.002(7) -0.010(7) C17A 0.059(11) 0.111(14) 0.062(10) -0.008(9) 0.004(8) -0.015(9) C18A 0.038(9) 0.093(12) 0.100(13) -0.021(10) 0.033(9) -0.009(7) C19A 0.048(10) 0.109(13) 0.082(12) 0.004(10) -0.025(9) 0.004(8) C20A 0.067(10) 0.079(10) 0.037(7) -0.006(7) -0.007(7) 0.009(7) C21A 0.111(16) 0.13(2) 0.089(17) -0.007(14) -0.008(12) -0.014(15) N5 0.075(4) 0.050(3) 0.124(5) -0.008(3) -0.010(4) 0.000(3) O5 0.209(6) 0.082(4) 0.142(5) -0.006(3) 0.067(4) -0.025(4) O6 0.079(4) 0.160(6) 0.323(10) 0.004(5) 0.007(5) -0.012(3) O7 0.229(7) 0.105(4) 0.172(6) 0.018(4) -0.077(5) 0.033(4) O2W 0.120(5) 0.233(7) 0.252(7) 0.159(6) -0.016(4) -0.028(4) _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 O4 1.951(2) 2_646 ? Cu1 O1 1.974(2) . ? Cu1 N1 2.041(3) . ? Cu1 N2 2.041(3) . ? Cu1 O1W 2.251(3) . ? Cu2 N3 1.869(4) . ? Cu2 N3 1.869(4) 3_667 ? Cu2 O2 1.960(3) 3_667 ? Cu2 O2 1.960(3) . ? Cu2 O3 2.265(3) . ? Cu2 O3 2.265(3) 3_667 ? Cu2 N3A 2.325(6) . ? Cu2 N3A 2.325(6) 3_667 ? N1 C5 1.338(5) . ? N1 C1 1.341(5) . ? N2 C10 1.344(5) . ? N2 C11 1.346(5) . ? O1 C13 1.259(4) . ? O2 C13 1.218(4) . ? O3 C15 1.234(4) . ? O4 C15 1.264(4) . ? O4 Cu1 1.951(2) 2_656 ? C1 C2 1.374(5) . ? C2 C3 1.370(6) . ? C3 C4 1.391(6) . ? C3 C6 1.523(5) . ? C4 C5 1.366(5) . ? C6 C7 1.496(7) 1_655 ? C7 C6 1.496(7) 1_455 ? C7 C8 1.541(6) . ? C8 C9 1.372(6) . ? C8 C12 1.384(6) . ? C9 C10 1.373(6) . ? C11 C12 1.385(6) . ? C13 C14 1.505(5) . ? C14 C15 1.514(5) . ? N3 C16 1.3900 . ? N3 C20 1.3900 . ? C16 C17 1.3900 . ? C17 C18 1.3900 . ? C18 C19 1.3900 . ? C18 C21 1.611(11) . ? C19 C20 1.3900 . ? C21 C21 1.71(2) 3_567 ? N3A C16A 1.3900 . ? N3A C20A 1.3900 . ? C16A C17A 1.3900 . ? C17A C18A 1.3900 . ? C18A C19A 1.3900 . ? C18A C21A 1.517(16) . ? C19A C20A 1.3900 . ? C21A C21A 1.15(3) 3_567 ? N5 O7 1.134(6) . ? N5 O5 1.172(7) . ? N5 O6 1.220(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 O4 Cu1 O1 163.46(10) 2_646 . ? O4 Cu1 N1 89.84(10) 2_646 . ? O1 Cu1 N1 89.37(11) . . ? O4 Cu1 N2 90.04(11) 2_646 . ? O1 Cu1 N2 89.51(11) . . ? N1 Cu1 N2 175.67(13) . . ? O4 Cu1 O1W 83.85(9) 2_646 . ? O1 Cu1 O1W 112.69(9) . . ? N1 Cu1 O1W 92.28(11) . . ? N2 Cu1 O1W 92.01(12) . . ? N3 Cu2 N3 180.0 . 3_667 ? N3 Cu2 O2 90.93(16) . 3_667 ? N3 Cu2 O2 89.07(16) 3_667 3_667 ? N3 Cu2 O2 89.07(17) . . ? N3 Cu2 O2 90.93(16) 3_667 . ? O2 Cu2 O2 180.000(1) 3_667 . ? N3 Cu2 O3 88.68(16) . . ? N3 Cu2 O3 91.32(16) 3_667 . ? O2 Cu2 O3 92.89(10) 3_667 . ? O2 Cu2 O3 87.11(10) . . ? N3 Cu2 O3 91.32(16) . 3_667 ? N3 Cu2 O3 88.68(16) 3_667 3_667 ? O2 Cu2 O3 87.11(10) 3_667 3_667 ? O2 Cu2 O3 92.89(10) . 3_667 ? O3 Cu2 O3 180.000(1) . 3_667 ? N3 Cu2 N3A 2.30(18) . . ? N3 Cu2 N3A 177.70(18) 3_667 . ? O2 Cu2 N3A 89.1(2) 3_667 . ? O2 Cu2 N3A 90.9(2) . . ? O3 Cu2 N3A 90.1(2) . . ? O3 Cu2 N3A 89.9(2) 3_667 . ? N3 Cu2 N3A 177.70(18) . 3_667 ? N3 Cu2 N3A 2.30(18) 3_667 3_667 ? O2 Cu2 N3A 90.9(2) 3_667 3_667 ? O2 Cu2 N3A 89.1(2) . 3_667 ? O3 Cu2 N3A 89.9(2) . 3_667 ? O3 Cu2 N3A 90.1(2) 3_667 3_667 ? N3A Cu2 N3A 180.0 . 3_667 ? C5 N1 C1 115.6(3) . . ? C5 N1 Cu1 124.8(3) . . ? C1 N1 Cu1 119.5(3) . . ? C10 N2 C11 116.3(3) . . ? C10 N2 Cu1 124.2(3) . . ? C11 N2 Cu1 119.5(3) . . ? C13 O1 Cu1 119.2(2) . . ? C13 O2 Cu2 134.5(2) . . ? C15 O3 Cu2 125.7(2) . . ? C15 O4 Cu1 118.2(2) . 2_656 ? N1 C1 C2 123.8(4) . . ? C3 C2 C1 120.2(4) . . ? C2 C3 C4 116.4(4) . . ? C2 C3 C6 122.4(4) . . ? C4 C3 C6 121.1(4) . . ? C5 C4 C3 120.0(4) . . ? N1 C5 C4 124.0(4) . . ? C7 C6 C3 109.6(4) 1_655 . ? C6 C7 C8 110.3(4) 1_455 . ? C9 C8 C12 116.0(4) . . ? C9 C8 C7 122.2(4) . . ? C12 C8 C7 121.8(4) . . ? C8 C9 C10 121.1(4) . . ? N2 C10 C9 123.2(4) . . ? N2 C11 C12 122.7(4) . . ? C11 C12 C8 120.6(4) . . ? O2 C13 O1 120.8(3) . . ? O2 C13 C14 125.0(3) . . ? O1 C13 C14 114.1(3) . . ? C13 C14 C15 122.9(3) . . ? O3 C15 O4 123.0(3) . . ? O3 C15 C14 124.5(3) . . ? O4 C15 C14 112.5(3) . . ? C16 N3 C20 120.0 . . ? C16 N3 Cu2 119.2(3) . . ? C20 N3 Cu2 120.7(3) . . ? N3 C16 C17 120.0 . . ? C16 C17 C18 120.0 . . ? C19 C18 C17 120.0 . . ? C19 C18 C21 119.4(5) . . ? C17 C18 C21 120.5(5) . . ? C18 C19 C20 120.0 . . ? C19 C20 N3 120.0 . . ? C18 C21 C21 115.6(9) . 3_567 ? C16A N3A C20A 120.0 . . ? C16A N3A Cu2 119.4(4) . . ? C20A N3A Cu2 120.6(4) . . ? C17A C16A N3A 120.0 . . ? C16A C17A C18A 120.0 . . ? C19A C18A C17A 120.0 . . ? C19A C18A C21A 117.3(11) . . ? C17A C18A C21A 121.2(11) . . ? C20A C19A C18A 120.0 . . ? C19A C20A N3A 120.0 . . ? C21A C21A C18A 88.4(18) 3_567 . ? O7 N5 O5 123.7(8) . . ? O7 N5 O6 117.4(8) . . ? O5 N5 O6 118.9(7) . . ? _diffrn_measured_fraction_theta_max 0.959 _diffrn_reflns_theta_full 28.30 _diffrn_measured_fraction_theta_full 0.959 _refine_diff_density_max 0.733 _refine_diff_density_min -0.981 _refine_diff_density_rms 0.083