#------------------------------------------------------------------------------ #$Date: 2014-03-15 13:45:36 +0200 (Sat, 15 Mar 2014) $ #$Revision: 106525 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/10/49/7104902.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_7104902 loop_ _publ_author_name 'Gheorghe, Ruxandra' 'Andruh, Marius' 'Costes, Jean-Pierre' 'Donnadieu, Bruno' _publ_section_title ; A rational synthetic route leading to 3d-3d'-4f heterospin systems: self-assembly processes involving heterobinuclear 3d-4f complexes and hexacyanometallates. ; _journal_issue 22 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 2778 _journal_page_last 2779 _journal_year 2003 _chemical_formula_sum 'C25 H17 Co Cu Gd N8 O10.5' _chemical_formula_weight 877.19 _chemical_name_systematic ; ? ; _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _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 12.945(3) _cell_length_b 15.010(3) _cell_length_c 16.955(3) _cell_measurement_temperature 180(2) _cell_volume 3294.3(11) _computing_cell_refinement 'Crysalis Red, Vers 1.170 14 release 25 11 2002' _computing_data_collection 'Crysalis Red, Vers 1.170 14 release 25 11 2002' _computing_data_reduction 'Crysalis Red, Vers 1.170 14 release 25 11 2002' _computing_molecular_graphics 'ORTEP3 for Windows (Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _database_code_CSD 216453 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device 'KappaCCD Xcalibur' _diffrn_measurement_method 'omega, phi scan' _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 0.1117 _diffrn_reflns_av_sigmaI/netI 0.0755 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 25146 _diffrn_reflns_theta_full 26.37 _diffrn_reflns_theta_max 26.37 _diffrn_reflns_theta_min 3.14 _diffrn_standards_decay_% 0.1 _diffrn_standards_interval_time 27 _exptl_absorpt_coefficient_mu 3.192 _exptl_absorpt_correction_T_max 0.666 _exptl_absorpt_correction_T_min 0.197 _exptl_absorpt_correction_type refdelf _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.769 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1708 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.07 _refine_diff_density_max 2.366 _refine_diff_density_min -1.002 _refine_diff_density_rms 0.184 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.024(18) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 425 _refine_ls_number_reflns 6719 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.056 _refine_ls_R_factor_all 0.0611 _refine_ls_R_factor_gt 0.0535 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0808P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1309 _refine_ls_wR_factor_ref 0.1385 _reflns_number_gt 5717 _reflns_number_total 6719 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file b310082k.txt _[local]_cod_data_source_block (2) _[local]_cod_cif_authors_sg_H-M ' P 21 21 21' _[local]_cod_chemical_formula_sum_orig 'C25 H17 Co Cu Gd N8 O10.50' 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' Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 Gd1 Gd 0.91311(3) 0.59808(3) 0.91271(2) 0.02196(12) Uani 1 1 d . . . Cu1 Cu 0.70484(6) 0.44838(7) 0.90901(7) 0.0238(2) Uani 1 1 d . . . Co1 Co 1.33530(7) 0.60032(7) 0.90845(6) 0.0200(2) Uani 1 1 d . . . N1 N 0.6262(5) 0.3909(5) 0.9941(4) 0.0255(15) Uani 1 1 d . . . N2 N 0.6329(5) 0.3863(5) 0.8219(4) 0.0219(15) Uani 1 1 d . . . N3 N 1.1027(5) 0.6284(5) 0.9173(5) 0.0299(15) Uani 1 1 d . . . N4 N 1.2834(6) 0.4255(6) 0.8252(5) 0.039(2) Uani 1 1 d . . . N5 N 1.3439(7) 0.6725(6) 0.7413(5) 0.042(2) Uani 1 1 d . . . N6 N 1.5679(5) 0.5669(5) 0.9007(4) 0.0285(16) Uani 1 1 d . . . N7 N 1.3883(6) 0.7727(5) 0.9927(5) 0.0349(18) Uani 1 1 d . . . N8 N 1.3152(6) 0.5170(5) 1.0698(5) 0.0356(19) Uani 1 1 d . . . O1 O 0.7970(4) 0.5077(4) 0.9864(3) 0.0236(13) Uani 1 1 d . . . O2 O 0.8044(4) 0.5031(4) 0.8367(3) 0.0247(13) Uani 1 1 d . . . O3 O 0.9691(4) 0.5604(4) 1.0536(4) 0.0280(13) Uani 1 1 d . . . O4 O 0.9730(4) 0.5663(4) 0.7714(4) 0.0284(13) Uani 1 1 d . . . O5 O 0.9900(4) 0.4513(4) 0.9131(4) 0.0324(13) Uani 1 1 d . . . C1 C 0.5200(7) 0.3580(7) 0.9811(5) 0.031(2) Uani 1 1 d . . . H1A H 0.4724 0.4093 0.9766 0.037 Uiso 1 1 calc R . . H1B H 0.4982 0.3220 1.0272 0.037 Uiso 1 1 calc R . . C2 C 0.5125(6) 0.3019(6) 0.9074(6) 0.0304(18) Uani 1 1 d . . . H2A H 0.5652 0.2543 0.9101 0.036 Uiso 1 1 calc R . . H2B H 0.4438 0.2729 0.9063 0.036 Uiso 1 1 calc R . . C3 C 0.5271(7) 0.3529(7) 0.8319(6) 0.033(2) Uani 1 1 d . . . H3A H 0.5097 0.3136 0.7869 0.039 Uiso 1 1 calc R . . H3B H 0.4786 0.4038 0.8311 0.039 Uiso 1 1 calc R . . C4 C 0.6730(6) 0.3751(6) 0.7544(5) 0.0257(19) Uani 1 1 d . . . H4 H 0.6322 0.3430 0.7175 0.031 Uiso 1 1 calc R . . C5 C 0.7729(6) 0.4047(6) 0.7260(5) 0.0247(16) Uani 1 1 d . . . C6 C 0.8067(7) 0.3721(7) 0.6513(5) 0.033(2) Uani 1 1 d . . . H6 H 0.7663 0.3292 0.6239 0.039 Uiso 1 1 calc R . . C7 C 0.8970(7) 0.4022(7) 0.6189(5) 0.035(2) Uani 1 1 d . . . H7 H 0.9199 0.3787 0.5699 0.042 Uiso 1 1 calc R . . C8 C 0.9561(7) 0.4675(7) 0.6574(5) 0.030(2) Uani 1 1 d . . . H8 H 1.0178 0.4893 0.6340 0.036 Uiso 1 1 calc R . . C9 C 0.9232(6) 0.5003(6) 0.7304(5) 0.0243(17) Uani 1 1 d . . . C10 C 0.8319(6) 0.4685(5) 0.7663(5) 0.0218(16) Uani 1 1 d . . . C11 C 0.8249(6) 0.4679(6) 1.0547(5) 0.0249(17) Uani 1 1 d . . . C12 C 0.9165(6) 0.4925(5) 1.0914(5) 0.0265(16) Uani 1 1 d . . . C13 C 0.9512(7) 0.4514(7) 1.1602(5) 0.032(2) Uani 1 1 d . . . H13 H 1.0162 0.4670 1.1822 0.038 Uiso 1 1 calc R . . C14 C 0.8911(8) 0.3888(8) 1.1954(5) 0.043(3) Uani 1 1 d . . . H14 H 0.9135 0.3613 1.2428 0.052 Uiso 1 1 calc R . . C15 C 0.7976(8) 0.3650(7) 1.1625(6) 0.034(2) Uani 1 1 d . . . H15 H 0.7552 0.3224 1.1883 0.041 Uiso 1 1 calc R . . C16 C 0.7647(5) 0.4025(6) 1.0921(5) 0.0257(16) Uani 1 1 d . . . C17 C 0.6642(7) 0.3737(6) 1.0624(6) 0.031(2) Uani 1 1 d . . . H17 H 0.6230 0.3388 1.0970 0.037 Uiso 1 1 calc R . . C18 C 1.0541(6) 0.6000(7) 1.0951(6) 0.037(2) Uani 1 1 d . . . H18A H 1.0345 0.6100 1.1503 0.055 Uiso 1 1 calc R . . H18B H 1.0719 0.6571 1.0705 0.055 Uiso 1 1 calc R . . H18C H 1.1139 0.5601 1.0930 0.055 Uiso 1 1 calc R . . C19 C 1.0674(6) 0.5988(8) 0.7330(5) 0.035(2) Uani 1 1 d . . . C20 C 1.1903(5) 0.6218(5) 0.9140(6) 0.0229(15) Uani 1 1 d . . . C21 C 1.3039(6) 0.4904(6) 0.8572(6) 0.0284(19) Uani 1 1 d . . . C22 C 1.3395(7) 0.6491(7) 0.8057(6) 0.034(2) Uani 1 1 d . . . C23 C 1.4821(5) 0.5823(5) 0.9047(4) 0.0181(15) Uani 1 1 d . . . C24 C 1.3659(6) 0.7094(6) 0.9579(5) 0.0276(18) Uani 1 1 d . . . C25 C 1.3249(6) 0.5478(6) 1.0092(5) 0.0236(17) Uani 1 1 d . . . O1W O 0.7502(5) 0.6713(5) 0.8806(4) 0.0399(17) Uani 1 1 d . . . O3W O 0.9470(5) 0.7377(4) 0.8381(4) 0.0337(15) Uani 1 1 d . . . O4W O 0.2755(5) 0.6588(5) 1.1819(4) 0.0397(16) Uani 1 1 d . . . O5W O 0.2551(5) 0.6611(5) 1.5936(5) 0.0450(16) Uani 1 1 d . . . O6W O 0.1515(5) 0.3406(5) 1.9451(5) 0.0503(19) Uani 1 1 d . . . O7W O 0.8529(8) 0.3132(7) 1.9159(14) 0.065(6) Uani 0.50 1 d P . . 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 Gd1 0.01684(17) 0.0253(2) 0.02372(19) -0.00222(19) -0.00013(15) 0.00000(14) Cu1 0.0216(4) 0.0293(5) 0.0206(5) -0.0015(5) 0.0005(4) -0.0039(4) Co1 0.0155(4) 0.0225(5) 0.0222(5) -0.0032(6) -0.0006(4) -0.0005(4) N1 0.023(3) 0.019(4) 0.034(4) 0.000(3) 0.003(3) 0.001(3) N2 0.021(3) 0.022(4) 0.023(3) -0.003(3) -0.004(3) -0.001(3) N3 0.024(3) 0.031(4) 0.035(4) -0.007(3) 0.000(3) -0.011(3) N4 0.036(4) 0.034(5) 0.046(5) -0.009(4) -0.002(4) 0.001(3) N5 0.057(5) 0.039(5) 0.030(4) 0.002(4) -0.001(4) -0.009(4) N6 0.024(3) 0.035(4) 0.027(4) -0.007(3) 0.006(3) 0.004(3) N7 0.032(4) 0.034(5) 0.038(4) -0.006(4) -0.003(3) 0.003(3) N8 0.035(4) 0.033(4) 0.039(5) 0.002(4) -0.005(3) 0.002(3) O1 0.022(3) 0.026(3) 0.023(3) 0.000(2) 0.001(2) 0.000(2) O2 0.020(3) 0.043(4) 0.011(3) 0.001(2) 0.000(2) -0.003(2) O3 0.026(3) 0.031(3) 0.027(3) -0.002(3) -0.009(2) -0.001(3) O4 0.027(3) 0.030(3) 0.029(3) -0.003(3) 0.003(2) -0.009(2) O5 0.027(3) 0.029(3) 0.041(3) -0.001(3) -0.002(3) -0.001(2) C1 0.028(4) 0.032(5) 0.033(5) -0.003(4) 0.001(4) -0.007(4) C2 0.022(3) 0.032(5) 0.038(5) -0.013(5) -0.002(4) -0.005(3) C3 0.029(5) 0.031(5) 0.038(5) -0.006(4) -0.003(4) -0.005(4) C4 0.018(4) 0.033(5) 0.026(4) 0.000(4) -0.004(3) 0.000(3) C5 0.029(4) 0.019(4) 0.026(4) -0.004(4) -0.001(3) 0.000(4) C6 0.030(4) 0.050(6) 0.018(4) -0.009(4) -0.003(3) 0.005(4) C7 0.045(5) 0.043(5) 0.016(4) 0.004(4) 0.006(3) 0.014(5) C8 0.026(4) 0.037(5) 0.027(5) 0.003(4) 0.005(3) 0.007(4) C9 0.023(4) 0.030(5) 0.020(4) 0.001(3) 0.003(3) 0.003(3) C10 0.025(4) 0.021(4) 0.019(4) 0.000(3) -0.005(3) -0.003(3) C11 0.027(4) 0.029(5) 0.019(4) -0.005(3) 0.001(3) 0.003(4) C12 0.026(3) 0.026(4) 0.028(4) -0.010(4) 0.003(4) 0.001(3) C13 0.025(4) 0.047(6) 0.023(4) -0.004(4) -0.007(3) 0.011(4) C14 0.050(6) 0.057(7) 0.022(4) 0.013(4) -0.010(4) 0.015(5) C15 0.043(5) 0.032(5) 0.027(5) 0.003(4) 0.003(4) 0.001(4) C16 0.027(4) 0.023(4) 0.028(4) -0.002(5) 0.004(3) 0.009(3) C17 0.044(5) 0.016(4) 0.033(5) -0.002(3) 0.002(4) 0.006(4) C18 0.027(4) 0.050(6) 0.033(5) -0.013(6) 0.002(4) -0.004(4) C19 0.027(4) 0.047(6) 0.031(4) 0.001(5) 0.014(3) -0.011(4) C20 0.019(3) 0.023(4) 0.027(4) -0.002(4) 0.000(3) 0.001(3) C21 0.029(4) 0.025(5) 0.030(5) -0.006(4) 0.006(3) 0.002(3) C22 0.025(4) 0.039(6) 0.038(6) -0.001(4) -0.004(4) 0.003(4) C23 0.018(3) 0.024(4) 0.012(3) 0.007(3) 0.005(3) 0.009(3) C24 0.023(4) 0.034(5) 0.026(4) -0.001(4) 0.006(3) 0.003(4) C25 0.018(4) 0.023(5) 0.029(5) -0.009(4) 0.003(3) -0.002(3) O1W 0.026(3) 0.033(4) 0.061(4) -0.001(3) -0.015(3) -0.005(3) O3W 0.029(3) 0.034(4) 0.039(4) 0.001(3) 0.004(3) -0.001(3) O4W 0.038(4) 0.034(4) 0.047(4) 0.004(3) 0.003(3) -0.008(3) O5W 0.049(4) 0.043(4) 0.043(4) 0.003(4) -0.006(4) 0.000(3) O6W 0.042(4) 0.043(5) 0.065(5) 0.007(4) -0.008(3) 0.005(3) O7W 0.010(5) 0.002(5) 0.184(18) 0.013(9) -0.023(9) -0.004(4) 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 Gd1 O1 2.379(6) . ? Gd1 O2 2.381(6) . ? Gd1 O5 2.418(6) . ? Gd1 O1W 2.439(6) . ? Gd1 O3W 2.488(7) . ? Gd1 N3 2.498(6) . ? Gd1 N7 2.537(8) 4_467 ? Gd1 O3 2.559(6) . ? Gd1 O4 2.563(6) . ? Gd1 Cu1 3.5102(11) . ? Cu1 O2 1.959(6) . ? Cu1 N1 1.966(7) . ? Cu1 N2 1.979(7) . ? Cu1 O1 1.984(6) . ? Co1 C24 1.882(9) . ? Co1 C25 1.885(9) . ? Co1 C22 1.891(10) . ? Co1 C20 1.907(7) . ? Co1 C21 1.909(9) . ? Co1 C23 1.921(7) . ? N1 C17 1.285(11) . ? N1 C1 1.477(11) . ? N2 C4 1.268(11) . ? N2 C3 1.469(11) . ? N3 C20 1.139(10) . ? N4 C21 1.146(12) . ? N5 C22 1.148(12) . ? N6 C23 1.136(9) . ? N7 C24 1.155(11) . ? N7 Gd1 2.537(8) 4_567 ? N8 C25 1.134(12) . ? O1 C11 1.353(10) . ? O2 C10 1.350(10) . ? O3 C12 1.384(11) . ? O3 C18 1.436(10) . ? O4 C9 1.371(10) . ? O4 C19 1.468(9) . ? C1 C2 1.509(12) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C3 1.503(14) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.450(11) . ? C4 H4 0.9500 . ? C5 C10 1.402(11) . ? C5 C6 1.427(12) . ? C6 C7 1.369(13) . ? C6 H6 0.9500 . ? C7 C8 1.404(14) . ? C7 H7 0.9500 . ? C8 C9 1.398(12) . ? C8 H8 0.9500 . ? C9 C10 1.412(11) . ? C11 C12 1.389(12) . ? C11 C16 1.404(12) . ? C12 C13 1.394(13) . ? C13 C14 1.358(15) . ? C13 H13 0.9500 . ? C14 C15 1.380(14) . ? C14 H14 0.9500 . ? C15 C16 1.386(13) . ? C15 H15 0.9500 . ? C16 C17 1.460(12) . ? C17 H17 0.9500 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? 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 O1 Gd1 O2 64.49(17) . . ? O1 Gd1 O5 74.9(2) . . ? O2 Gd1 O5 72.5(2) . . ? O1 Gd1 O1W 80.1(2) . . ? O2 Gd1 O1W 68.8(2) . . ? O5 Gd1 O1W 140.1(2) . . ? O1 Gd1 O3W 149.21(19) . . ? O2 Gd1 O3W 109.5(2) . . ? O5 Gd1 O3W 134.2(2) . . ? O1W Gd1 O3W 70.1(2) . . ? O1 Gd1 N3 135.1(2) . . ? O2 Gd1 N3 135.0(2) . . ? O5 Gd1 N3 76.2(2) . . ? O1W Gd1 N3 140.8(2) . . ? O3W Gd1 N3 71.9(2) . . ? O1 Gd1 N7 91.4(2) . 4_467 ? O2 Gd1 N7 136.4(2) . 4_467 ? O5 Gd1 N7 138.3(2) . 4_467 ? O1W Gd1 N7 71.8(2) . 4_467 ? O3W Gd1 N7 72.5(2) . 4_467 ? N3 Gd1 N7 88.0(2) . 4_467 ? O1 Gd1 O3 64.09(19) . . ? O2 Gd1 O3 122.7(2) . . ? O5 Gd1 O3 71.3(2) . . ? O1W Gd1 O3 123.5(2) . . ? O3W Gd1 O3 127.7(2) . . ? N3 Gd1 O3 74.5(2) . . ? N7 Gd1 O3 67.4(2) 4_467 . ? O1 Gd1 O4 125.15(19) . . ? O2 Gd1 O4 63.99(18) . . ? O5 Gd1 O4 73.0(2) . . ? O1W Gd1 O4 97.9(2) . . ? O3W Gd1 O4 68.2(2) . . ? N3 Gd1 O4 76.5(2) . . ? N7 Gd1 O4 140.5(2) 4_467 . ? O3 Gd1 O4 138.20(17) . . ? O1 Gd1 Cu1 32.76(14) . . ? O2 Gd1 Cu1 32.15(14) . . ? O5 Gd1 Cu1 74.52(13) . . ? O1W Gd1 Cu1 67.69(16) . . ? O3W Gd1 Cu1 131.74(14) . . ? N3 Gd1 Cu1 150.68(17) . . ? N7 Gd1 Cu1 113.78(17) 4_467 . ? O3 Gd1 Cu1 95.32(14) . . ? O4 Gd1 Cu1 95.53(13) . . ? O2 Cu1 N1 169.8(3) . . ? O2 Cu1 N2 92.3(3) . . ? N1 Cu1 N2 95.6(3) . . ? O2 Cu1 O1 80.2(2) . . ? N1 Cu1 O1 91.4(3) . . ? N2 Cu1 O1 171.0(3) . . ? O2 Cu1 Gd1 40.31(17) . . ? N1 Cu1 Gd1 131.8(2) . . ? N2 Cu1 Gd1 132.6(2) . . ? O1 Cu1 Gd1 40.45(17) . . ? C24 Co1 C25 88.6(4) . . ? C24 Co1 C22 93.9(4) . . ? C25 Co1 C22 176.9(4) . . ? C24 Co1 C20 92.2(3) . . ? C25 Co1 C20 87.5(4) . . ? C22 Co1 C20 90.5(4) . . ? C24 Co1 C21 179.3(4) . . ? C25 Co1 C21 92.0(4) . . ? C22 Co1 C21 85.5(4) . . ? C20 Co1 C21 87.7(3) . . ? C24 Co1 C23 85.9(3) . . ? C25 Co1 C23 92.4(3) . . ? C22 Co1 C23 89.8(3) . . ? C20 Co1 C23 178.1(4) . . ? C21 Co1 C23 94.2(3) . . ? C17 N1 C1 115.1(8) . . ? C17 N1 Cu1 123.5(6) . . ? C1 N1 Cu1 121.3(6) . . ? C4 N2 C3 116.2(7) . . ? C4 N2 Cu1 122.9(6) . . ? C3 N2 Cu1 121.0(6) . . ? C20 N3 Gd1 163.9(6) . . ? C24 N7 Gd1 169.5(7) . 4_567 ? C11 O1 Cu1 121.9(5) . . ? C11 O1 Gd1 122.2(5) . . ? Cu1 O1 Gd1 106.8(3) . . ? C10 O2 Cu1 124.4(5) . . ? C10 O2 Gd1 123.6(5) . . ? Cu1 O2 Gd1 107.5(2) . . ? C12 O3 C18 117.1(7) . . ? C12 O3 Gd1 117.1(5) . . ? C18 O3 Gd1 125.7(6) . . ? C9 O4 C19 114.0(7) . . ? C9 O4 Gd1 117.8(5) . . ? C19 O4 Gd1 127.2(5) . . ? N1 C1 C2 111.7(7) . . ? N1 C1 H1A 109.3 . . ? C2 C1 H1A 109.3 . . ? N1 C1 H1B 109.3 . . ? C2 C1 H1B 109.3 . . ? H1A C1 H1B 107.9 . . ? C3 C2 C1 114.4(7) . . ? C3 C2 H2A 108.7 . . ? C1 C2 H2A 108.7 . . ? C3 C2 H2B 108.7 . . ? C1 C2 H2B 108.7 . . ? H2A C2 H2B 107.6 . . ? N2 C3 C2 112.9(7) . . ? N2 C3 H3A 109.0 . . ? C2 C3 H3A 109.0 . . ? N2 C3 H3B 109.0 . . ? C2 C3 H3B 109.0 . . ? H3A C3 H3B 107.8 . . ? N2 C4 C5 128.7(8) . . ? N2 C4 H4 115.7 . . ? C5 C4 H4 115.7 . . ? C10 C5 C6 120.0(8) . . ? C10 C5 C4 122.2(8) . . ? C6 C5 C4 117.6(8) . . ? C7 C6 C5 120.3(9) . . ? C7 C6 H6 119.8 . . ? C5 C6 H6 119.8 . . ? C6 C7 C8 120.6(8) . . ? C6 C7 H7 119.7 . . ? C8 C7 H7 119.7 . . ? C9 C8 C7 119.4(8) . . ? C9 C8 H8 120.3 . . ? C7 C8 H8 120.3 . . ? O4 C9 C8 124.1(8) . . ? O4 C9 C10 114.8(7) . . ? C8 C9 C10 121.2(8) . . ? O2 C10 C5 123.4(7) . . ? O2 C10 C9 118.1(7) . . ? C5 C10 C9 118.5(8) . . ? O1 C11 C12 119.6(8) . . ? O1 C11 C16 123.2(8) . . ? C12 C11 C16 117.2(8) . . ? O3 C12 C11 114.1(8) . . ? O3 C12 C13 123.7(8) . . ? C11 C12 C13 122.2(8) . . ? C14 C13 C12 119.3(8) . . ? C14 C13 H13 120.4 . . ? C12 C13 H13 120.4 . . ? C13 C14 C15 120.3(9) . . ? C13 C14 H14 119.9 . . ? C15 C14 H14 119.9 . . ? C14 C15 C16 120.8(9) . . ? C14 C15 H15 119.6 . . ? C16 C15 H15 119.6 . . ? C15 C16 C11 120.1(8) . . ? C15 C16 C17 116.7(8) . . ? C11 C16 C17 123.1(8) . . ? N1 C17 C16 126.3(9) . . ? N1 C17 H17 116.8 . . ? C16 C17 H17 116.8 . . ? O3 C18 H18A 109.5 . . ? O3 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? O3 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N3 C20 Co1 175.2(7) . . ? N4 C21 Co1 178.3(9) . . ? N5 C22 Co1 174.9(9) . . ? N6 C23 Co1 176.0(8) . . ? N7 C24 Co1 174.8(8) . . ? N8 C25 Co1 177.7(7) . . ? _cod_database_code 7104902 _journal_paper_doi 10.1039/b719555a