data_c110322a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40 H28 Co Gd2 N12 O20' _chemical_formula_weight 1370.17 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' 'Co' 'Co' 0.3494 0.9721 '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' '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.2001(16) _cell_length_b 10.6759(18) _cell_length_c 12.631(2) _cell_angle_alpha 83.966(4) _cell_angle_beta 84.790(4) _cell_angle_gamma 62.573(3) _cell_volume 1093.8(3) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 6.087047 _cell_measurement_theta_max 54.97000 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.080 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 667 _exptl_absorpt_coefficient_mu 3.472 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.6970 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8755 _diffrn_reflns_av_R_equivalents 0.0230 _diffrn_reflns_av_sigmaI/netI 0.0366 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 27.49 _reflns_number_total 4938 _reflns_number_gt 4641 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0487P)^2^+1.0714P] 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 4938 _refine_ls_number_parameters 352 _refine_ls_number_restraints 8 _refine_ls_R_factor_all 0.0349 _refine_ls_R_factor_gt 0.0312 _refine_ls_wR_factor_ref 0.0989 _refine_ls_wR_factor_gt 0.0907 _refine_ls_goodness_of_fit_ref 1.295 _refine_ls_restrained_S_all 1.294 _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 Gd1 Gd 0.22488(2) 0.54848(2) -0.015953(17) 0.01445(9) Uani 1 1 d D . . Co1 Co 0.0000 1.0000 0.5000 0.0195(2) Uani 1 2 d S . . O4 O 0.2558(5) 0.6667(4) 0.6636(3) 0.0355(9) Uani 1 1 d . . . O3 O 0.2028(5) 0.8091(4) 0.5155(3) 0.0277(8) Uani 1 1 d . . . C10 C 0.5638(6) -0.1332(5) 0.1416(4) 0.0204(9) Uani 1 1 d . . . H10 H 0.5559 -0.2174 0.1523 0.024 Uiso 1 1 calc R . . O1 O 0.1629(4) 0.4661(4) 0.1652(3) 0.0235(7) Uani 1 1 d . . . N2 N 0.1221(5) 0.2089(4) 0.5082(4) 0.0251(9) Uani 1 1 d . . . O5 O 0.4707(4) 0.3627(3) 0.0412(3) 0.0270(8) Uani 1 1 d . . . O9 O 0.3983(4) 0.4707(4) -0.1777(3) 0.0219(7) Uani 1 1 d D . . O10 O 0.0483(5) 0.6522(4) -0.1672(3) 0.0295(8) Uani 1 1 d D . . N1 N 0.2479(6) 0.2291(4) 0.5345(4) 0.0260(9) Uani 1 1 d . . . O7 O 0.1672(4) 0.3700(3) -0.0527(3) 0.0267(8) Uani 1 1 d . . . N4 N 0.2830(5) -0.0076(4) 0.2122(3) 0.0204(8) Uani 1 1 d . . . C8 C 0.7203(5) -0.0068(4) 0.0894(4) 0.0149(8) Uani 1 1 d . . . H8 H 0.8212 -0.0085 0.0704 0.018 Uiso 1 1 calc R . . C18 C 0.2392(6) 0.6911(5) 0.5659(4) 0.0235(10) Uani 1 1 d . . . N6 N 0.1000(5) 0.0133(5) 0.3358(3) 0.0246(9) Uani 1 1 d . . . C5 C 0.2556(6) 0.3540(5) 0.4870(4) 0.0246(11) Uani 1 1 d . . . O2 O 0.2807(4) 0.6042(3) 0.1592(3) 0.0210(7) Uani 1 1 d . . . C7 C 0.5828(5) 0.1217(5) 0.1056(4) 0.0167(9) Uani 1 1 d . . . C2 C 0.2533(6) 0.5967(5) 0.3889(4) 0.0216(10) Uani 1 1 d . . . H2 H 0.2568 0.6772 0.3555 0.026 Uiso 1 1 calc R . . O6 O 0.7340(4) 0.2508(3) 0.0707(3) 0.0257(8) Uani 1 1 d . . . C3 C 0.2587(6) 0.5736(5) 0.4998(4) 0.0223(10) Uani 1 1 d . . . C13 C 0.3558(7) 0.1170(6) 0.5918(5) 0.0345(13) Uani 1 1 d . . . H13 H 0.4524 0.1054 0.6187 0.041 Uiso 1 1 calc R . . C19 C 0.5967(5) 0.2548(4) 0.0714(4) 0.0158(9) Uani 1 1 d . . . C9 C 0.7083(5) -0.1323(4) 0.1014(4) 0.0156(9) Uani 1 1 d . . . C12 C 0.4358(5) 0.1223(5) 0.1450(4) 0.0173(9) Uani 1 1 d . . . H12 H 0.3431 0.2071 0.1572 0.021 Uiso 1 1 calc R . . C17 C 0.2270(5) 0.5261(5) 0.2103(4) 0.0180(9) Uani 1 1 d . . . N5 N 0.2310(6) 0.0341(5) 0.3112(4) 0.0322(10) Uani 1 1 d . . . C1 C 0.2426(6) 0.5000(5) 0.3278(4) 0.0243(10) Uani 1 1 d . . . O8 O 0.0143(4) 0.2603(3) -0.0495(3) 0.0283(8) Uani 1 1 d . . . C4 C 0.2641(6) 0.4485(5) 0.5489(4) 0.0242(10) Uani 1 1 d . . . H4 H 0.2733 0.4294 0.6222 0.029 Uiso 1 1 calc R . . C11 C 0.4303(5) -0.0054(5) 0.1658(4) 0.0165(9) Uani 1 1 d . . . C6 C 0.2414(6) 0.3774(5) 0.3788(4) 0.0242(10) Uani 1 1 d . . . H6 H 0.2311 0.3129 0.3399 0.029 Uiso 1 1 calc R . . C15 C 0.1940(8) -0.0614(8) 0.1766(5) 0.0419(15) Uani 1 1 d . . . H15 H 0.2106 -0.1038 0.1130 0.050 Uiso 1 1 calc R . . C14 C 0.2918(7) 0.0240(6) 0.6017(5) 0.0316(12) Uani 1 1 d . . . H14 H 0.3379 -0.0654 0.6373 0.038 Uiso 1 1 calc R . . C16 C 0.0729(8) -0.0409(8) 0.2534(5) 0.0413(15) Uani 1 1 d . . . H16 H -0.0143 -0.0614 0.2492 0.050 Uiso 1 1 calc R . . N3 N 0.1485(5) 0.0844(4) 0.5506(3) 0.0236(9) Uani 1 1 d . . . C20 C 0.1466(5) 0.2652(4) -0.0671(4) 0.0165(9) Uani 1 1 d . . . H9A H 0.4996(19) 0.448(5) -0.176(2) 0.025 Uiso 1 1 d D . . H9B H 0.364(3) 0.517(5) -0.2364(17) 0.025 Uiso 1 1 d D . . H10A H 0.094(4) 0.669(6) -0.2246(16) 0.025 Uiso 1 1 d D . . H10B H -0.007(5) 0.610(5) -0.180(3) 0.025 Uiso 1 1 d D . . 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 0.01507(12) 0.01019(12) 0.01744(14) -0.00116(8) 0.00021(8) -0.00534(9) Co1 0.0246(4) 0.0185(4) 0.0190(5) -0.0017(3) 0.0021(4) -0.0134(4) O4 0.055(3) 0.031(2) 0.020(2) -0.0032(16) -0.0065(18) -0.0180(19) O3 0.035(2) 0.0162(16) 0.032(2) -0.0029(15) -0.0020(16) -0.0115(15) C10 0.021(2) 0.016(2) 0.024(3) -0.0031(18) -0.0004(18) -0.0082(18) O1 0.0271(18) 0.0270(18) 0.0212(18) -0.0023(14) -0.0006(14) -0.0164(15) N2 0.028(2) 0.020(2) 0.033(2) -0.0021(18) -0.0031(18) -0.0158(17) O5 0.0244(18) 0.0132(15) 0.033(2) 0.0029(14) -0.0014(15) -0.0005(13) O9 0.0178(16) 0.0304(18) 0.0179(18) -0.0007(14) -0.0003(13) -0.0117(14) O10 0.0278(19) 0.040(2) 0.028(2) 0.0063(17) -0.0064(15) -0.0218(17) N1 0.035(2) 0.021(2) 0.028(2) -0.0017(18) -0.0024(18) -0.0172(18) O7 0.0299(18) 0.0161(16) 0.036(2) -0.0080(15) -0.0019(16) -0.0106(14) N4 0.0199(19) 0.0196(19) 0.023(2) -0.0038(16) 0.0044(16) -0.0108(16) C8 0.0148(19) 0.014(2) 0.015(2) 0.0005(16) 0.0016(16) -0.0069(16) C18 0.030(3) 0.018(2) 0.025(3) -0.0054(19) 0.001(2) -0.013(2) N6 0.025(2) 0.033(2) 0.020(2) -0.0006(18) 0.0082(17) -0.0183(18) C5 0.033(3) 0.023(2) 0.023(3) 0.003(2) 0.002(2) -0.019(2) O2 0.0227(16) 0.0230(17) 0.0202(18) -0.0020(14) -0.0007(13) -0.0128(14) C7 0.019(2) 0.013(2) 0.016(2) -0.0007(17) 0.0015(17) -0.0059(17) C2 0.031(3) 0.016(2) 0.023(3) -0.0013(18) -0.001(2) -0.0156(19) O6 0.0225(17) 0.0181(16) 0.039(2) -0.0003(15) 0.0043(15) -0.0129(14) C3 0.027(2) 0.020(2) 0.021(3) -0.0014(19) -0.0012(19) -0.0112(19) C13 0.041(3) 0.034(3) 0.032(3) 0.013(2) -0.012(2) -0.022(3) C19 0.021(2) 0.0113(19) 0.015(2) -0.0016(16) 0.0050(17) -0.0076(17) C9 0.019(2) 0.0121(19) 0.016(2) -0.0015(16) 0.0048(16) -0.0076(16) C12 0.016(2) 0.013(2) 0.019(2) -0.0013(17) 0.0025(17) -0.0035(16) C17 0.017(2) 0.019(2) 0.017(2) -0.0035(17) 0.0031(17) -0.0081(17) N5 0.030(2) 0.049(3) 0.028(3) -0.015(2) 0.0070(19) -0.026(2) C1 0.026(2) 0.024(2) 0.022(3) -0.002(2) 0.000(2) -0.011(2) O8 0.0154(16) 0.0162(16) 0.049(2) -0.0061(16) 0.0077(15) -0.0045(13) C4 0.036(3) 0.024(2) 0.019(2) -0.0007(19) -0.001(2) -0.019(2) C11 0.0137(19) 0.020(2) 0.016(2) -0.0021(17) 0.0039(16) -0.0089(17) C6 0.034(3) 0.025(2) 0.020(3) -0.004(2) 0.004(2) -0.019(2) C15 0.044(3) 0.077(5) 0.023(3) -0.011(3) 0.008(2) -0.043(3) C14 0.036(3) 0.028(3) 0.035(3) 0.003(2) -0.012(2) -0.016(2) C16 0.038(3) 0.076(5) 0.028(3) -0.007(3) 0.002(2) -0.042(3) N3 0.030(2) 0.021(2) 0.024(2) -0.0027(17) 0.0001(17) -0.0140(17) C20 0.018(2) 0.0120(19) 0.018(2) -0.0025(16) 0.0006(17) -0.0060(16) _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 Gd1 O7 2.300(3) . ? Gd1 O5 2.331(3) . ? Gd1 O8 2.362(3) 2_565 ? Gd1 O6 2.366(3) 2_665 ? Gd1 O9 2.440(3) . ? Gd1 O10 2.444(4) . ? Gd1 O1 2.477(3) . ? Gd1 O2 2.505(3) . ? Gd1 C17 2.844(5) . ? Co1 O3 2.038(4) 2_576 ? Co1 O3 2.038(4) . ? Co1 N3 2.122(4) 1_565 ? Co1 N3 2.122(4) 2_566 ? Co1 N6 2.209(4) 2_566 ? Co1 N6 2.209(4) 1_565 ? O4 C18 1.243(6) . ? O3 C18 1.258(6) . ? C10 C9 1.383(6) . ? C10 C11 1.392(6) . ? C10 H10 0.9300 . ? O1 C17 1.253(6) . ? N2 N3 1.299(6) . ? N2 N1 1.346(6) . ? O5 C19 1.255(5) . ? O9 H9A 0.850(10) . ? O9 H9B 0.848(10) . ? O10 H10A 0.849(10) . ? O10 H10B 0.850(10) . ? N1 C13 1.340(7) . ? N1 C5 1.433(6) . ? O7 C20 1.251(6) . ? N4 C15 1.325(7) . ? N4 N5 1.343(6) . ? N4 C11 1.436(5) . ? C8 C9 1.387(6) . ? C8 C7 1.392(6) . ? C8 H8 0.9300 . ? C18 C3 1.513(7) . ? N6 N5 1.328(6) . ? N6 C16 1.336(8) . ? N6 Co1 2.209(4) 1_545 ? C5 C6 1.370(7) . ? C5 C4 1.373(7) . ? O2 C17 1.251(6) . ? C7 C12 1.396(6) . ? C7 C19 1.499(6) . ? C2 C1 1.394(7) . ? C2 C3 1.398(7) . ? C2 H2 0.9300 . ? O6 C19 1.244(5) . ? O6 Gd1 2.366(3) 2_665 ? C3 C4 1.393(6) . ? C13 C14 1.358(8) . ? C13 H13 0.9300 . ? C9 C20 1.504(6) 2_655 ? C12 C11 1.384(6) . ? C12 H12 0.9300 . ? C17 C1 1.488(7) . ? C1 C6 1.401(7) . ? O8 C20 1.241(5) . ? O8 Gd1 2.362(3) 2_565 ? C4 H4 0.9300 . ? C6 H6 0.9300 . ? C15 C16 1.361(8) . ? C15 H15 0.9300 . ? C14 N3 1.361(7) . ? C14 H14 0.9300 . ? C16 H16 0.9300 . ? N3 Co1 2.122(4) 1_545 ? C20 C9 1.504(6) 2_655 ? 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 O7 Gd1 O5 83.94(13) . . ? O7 Gd1 O8 110.30(12) . 2_565 ? O5 Gd1 O8 141.07(14) . 2_565 ? O7 Gd1 O6 151.15(14) . 2_665 ? O5 Gd1 O6 109.25(12) . 2_665 ? O8 Gd1 O6 75.93(12) 2_565 2_665 ? O7 Gd1 O9 80.08(13) . . ? O5 Gd1 O9 74.66(12) . . ? O8 Gd1 O9 141.91(13) 2_565 . ? O6 Gd1 O9 79.06(12) 2_665 . ? O7 Gd1 O10 76.82(13) . . ? O5 Gd1 O10 144.32(14) . . ? O8 Gd1 O10 74.41(14) 2_565 . ? O6 Gd1 O10 78.08(13) 2_665 . ? O9 Gd1 O10 72.63(12) . . ? O7 Gd1 O1 78.55(13) . . ? O5 Gd1 O1 73.91(12) . . ? O8 Gd1 O1 73.91(12) 2_565 . ? O6 Gd1 O1 129.19(12) 2_665 . ? O9 Gd1 O1 143.46(11) . . ? O10 Gd1 O1 129.44(12) . . ? O7 Gd1 O2 129.03(12) . . ? O5 Gd1 O2 72.03(12) . . ? O8 Gd1 O2 71.11(13) 2_565 . ? O6 Gd1 O2 79.81(12) 2_665 . ? O9 Gd1 O2 131.49(11) . . ? O10 Gd1 O2 142.55(12) . . ? O1 Gd1 O2 52.09(11) . . ? O7 Gd1 C17 103.61(13) . . ? O5 Gd1 C17 69.80(13) . . ? O8 Gd1 C17 71.63(13) 2_565 . ? O6 Gd1 C17 105.02(13) 2_665 . ? O9 Gd1 C17 143.54(12) . . ? O10 Gd1 C17 143.81(13) . . ? O1 Gd1 C17 26.08(12) . . ? O2 Gd1 C17 26.06(12) . . ? O3 Co1 O3 180.000(1) 2_576 . ? O3 Co1 N3 94.56(15) 2_576 1_565 ? O3 Co1 N3 85.44(15) . 1_565 ? O3 Co1 N3 85.44(15) 2_576 2_566 ? O3 Co1 N3 94.56(15) . 2_566 ? N3 Co1 N3 180.000(1) 1_565 2_566 ? O3 Co1 N6 85.02(16) 2_576 2_566 ? O3 Co1 N6 94.98(16) . 2_566 ? N3 Co1 N6 91.69(16) 1_565 2_566 ? N3 Co1 N6 88.31(16) 2_566 2_566 ? O3 Co1 N6 94.98(16) 2_576 1_565 ? O3 Co1 N6 85.02(16) . 1_565 ? N3 Co1 N6 88.31(16) 1_565 1_565 ? N3 Co1 N6 91.69(16) 2_566 1_565 ? N6 Co1 N6 180.000(1) 2_566 1_565 ? C18 O3 Co1 136.8(4) . . ? C9 C10 C11 118.7(4) . . ? C9 C10 H10 120.7 . . ? C11 C10 H10 120.7 . . ? C17 O1 Gd1 93.5(3) . . ? N3 N2 N1 106.0(4) . . ? C19 O5 Gd1 174.3(3) . . ? Gd1 O9 H9A 118(2) . . ? Gd1 O9 H9B 119(2) . . ? H9A O9 H9B 109(2) . . ? Gd1 O10 H10A 116(2) . . ? Gd1 O10 H10B 116(2) . . ? H10A O10 H10B 110(3) . . ? C13 N1 N2 111.9(4) . . ? C13 N1 C5 131.1(5) . . ? N2 N1 C5 116.5(4) . . ? C20 O7 Gd1 174.5(3) . . ? C15 N4 N5 111.0(4) . . ? C15 N4 C11 129.3(5) . . ? N5 N4 C11 119.3(4) . . ? C9 C8 C7 120.6(4) . . ? C9 C8 H8 119.7 . . ? C7 C8 H8 119.7 . . ? O4 C18 O3 125.2(5) . . ? O4 C18 C3 119.2(4) . . ? O3 C18 C3 115.6(5) . . ? N5 N6 C16 108.6(4) . . ? N5 N6 Co1 124.2(4) . 1_545 ? C16 N6 Co1 124.1(3) . 1_545 ? C6 C5 C4 122.9(5) . . ? C6 C5 N1 116.1(5) . . ? C4 C5 N1 120.9(5) . . ? C17 O2 Gd1 92.3(3) . . ? C8 C7 C12 119.4(4) . . ? C8 C7 C19 117.8(4) . . ? C12 C7 C19 122.7(4) . . ? C1 C2 C3 120.6(4) . . ? C1 C2 H2 119.7 . . ? C3 C2 H2 119.7 . . ? C19 O6 Gd1 121.9(3) . 2_665 ? C4 C3 C2 119.5(5) . . ? C4 C3 C18 120.5(5) . . ? C2 C3 C18 119.6(4) . . ? N1 C13 C14 104.2(5) . . ? N1 C13 H13 127.9 . . ? C14 C13 H13 127.9 . . ? O6 C19 O5 123.4(4) . . ? O6 C19 C7 118.2(4) . . ? O5 C19 C7 118.4(4) . . ? C10 C9 C8 120.1(4) . . ? C10 C9 C20 121.3(4) . 2_655 ? C8 C9 C20 118.6(4) . 2_655 ? C11 C12 C7 118.9(4) . . ? C11 C12 H12 120.5 . . ? C7 C12 H12 120.5 . . ? O2 C17 O1 121.8(4) . . ? O2 C17 C1 119.7(4) . . ? O1 C17 C1 118.5(4) . . ? O2 C17 Gd1 61.6(2) . . ? O1 C17 Gd1 60.4(2) . . ? C1 C17 Gd1 174.2(3) . . ? N6 N5 N4 106.3(4) . . ? C2 C1 C6 119.1(5) . . ? C2 C1 C17 121.6(4) . . ? C6 C1 C17 119.2(5) . . ? C20 O8 Gd1 122.4(3) . 2_565 ? C5 C4 C3 118.8(5) . . ? C5 C4 H4 120.6 . . ? C3 C4 H4 120.6 . . ? C12 C11 C10 121.8(4) . . ? C12 C11 N4 119.8(4) . . ? C10 C11 N4 118.5(4) . . ? C5 C6 C1 119.0(5) . . ? C5 C6 H6 120.5 . . ? C1 C6 H6 120.5 . . ? N4 C15 C16 105.0(5) . . ? N4 C15 H15 127.5 . . ? C16 C15 H15 127.5 . . ? C13 C14 N3 108.2(5) . . ? C13 C14 H14 125.9 . . ? N3 C14 H14 125.9 . . ? N6 C16 C15 108.8(5) . . ? N6 C16 H16 125.6 . . ? C15 C16 H16 125.6 . . ? N2 N3 C14 109.7(4) . . ? N2 N3 Co1 116.2(3) . 1_545 ? C14 N3 Co1 132.4(3) . 1_545 ? O8 C20 O7 124.1(4) . . ? O8 C20 C9 116.7(4) . 2_655 ? O7 C20 C9 119.0(4) . 2_655 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O9 H9A O2 0.850(10) 1.860(11) 2.707(5) 175(3) 2_665 _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 1.235 _refine_diff_density_min -1.581 _refine_diff_density_rms 0.271