# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_address ;Department of Inorganic and Physical Chemistry Indian Institute of Science Bangalore 560 012. INDIA ; _publ_contact_author_email arc@ipc.iisc.ernet.in _publ_contact_author_fax 91-080-23600683 _publ_contact_author_phone 91-080-22932533 _publ_contact_author_name 'Prof. A. R. Chakravarty' loop_ _publ_author_name 'Akhtar Hussain' 'Sudarshan Gadadhar' 'Tridib K. Goswami' 'Anjali A. Karande' 'Akhil R. Chakravarty' data_daltonarc11 _database_code_depnum_ccdc_archive 'CCDC 830071' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C27 H25 Gd N4 O7' _chemical_formula_sum 'C27 H25 Gd N4 O7' _chemical_formula_weight 674.76 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' 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 9.0588(8) _cell_length_b 10.9214(8) _cell_length_c 14.2715(13) _cell_angle_alpha 98.002(5) _cell_angle_beta 91.508(5) _cell_angle_gamma 106.256(5) _cell_volume 1339.1(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Hexagonal _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.75 _exptl_crystal_size_mid 0.65 _exptl_crystal_size_min 0.55 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.673 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 670 _exptl_absorpt_coefficient_mu 2.529 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.2528 _exptl_absorpt_correction_T_max 0.3368 _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 'Bruker Smart CCD Area Detector' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean 0.3 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20364 _diffrn_reflns_av_R_equivalents 0.0574 _diffrn_reflns_av_sigmaI/netI 0.0594 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.44 _diffrn_reflns_theta_max 25.00 _reflns_number_total 4658 _reflns_number_gt 3320 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker Smart' _computing_cell_refinement 'Bruker Smart' _computing_data_reduction 'Bruker Saint' _computing_structure_solution 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 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 full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4658 _refine_ls_number_parameters 352 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0797 _refine_ls_R_factor_gt 0.0477 _refine_ls_wR_factor_ref 0.1096 _refine_ls_wR_factor_gt 0.1002 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_restrained_S_all 1.021 _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 C11 C 0.8282(18) 0.4816(15) 0.0996(15) 0.170(7) Uani 1 1 d . . . H8 H 0.9331 0.5215 0.0980 0.204 Uiso 1 1 calc R . . Gd1 Gd 0.23851(4) 0.28539(3) 0.25975(2) 0.05743(16) Uani 1 1 d . . . O5 O 0.2008(6) 0.4840(5) 0.2063(4) 0.0738(13) Uani 1 1 d . . . O4 O 0.3309(5) 0.2701(4) 0.4088(3) 0.0661(12) Uani 1 1 d . . . N4 N 0.2442(7) 0.5608(6) 0.2844(5) 0.0717(17) Uani 1 1 d . . . O1 O 0.0183(6) 0.2964(5) 0.3382(4) 0.0739(14) Uani 1 1 d . . . O6 O 0.2834(6) 0.5124(5) 0.3545(4) 0.0761(14) Uani 1 1 d . . . O2 O 0.0872(6) 0.0714(5) 0.2666(4) 0.0796(15) Uani 1 1 d . . . O3 O 0.3941(6) 0.1425(5) 0.2300(3) 0.0728(13) Uani 1 1 d . . . N2 N 0.3604(10) 0.3107(6) 0.0979(5) 0.0772(19) Uani 1 1 d . . . C24 C 0.4419(9) 0.0779(7) 0.2853(6) 0.0686(19) Uani 1 1 d . . . N1 N 0.0540(10) 0.2120(6) 0.1087(5) 0.0823(19) Uani 1 1 d . . . C6 C 0.2775(15) 0.2608(9) 0.0194(7) 0.091(3) Uani 1 1 d . . . C26 C 0.3909(8) 0.1906(7) 0.4393(5) 0.0671(19) Uani 1 1 d . . . C25 C 0.4422(10) 0.0976(7) 0.3830(6) 0.080(2) Uani 1 1 d . . . H13 H 0.4807 0.0431 0.4147 0.096 Uiso 1 1 calc R . . C21 C 0.0082(10) 0.0262(8) 0.3312(6) 0.082(2) Uani 1 1 d . . . O7 O 0.2437(8) 0.6720(6) 0.2896(5) 0.109(2) Uani 1 1 d . . . C19 C -0.0574(9) 0.2262(8) 0.3942(6) 0.076(2) Uani 1 1 d . . . C17 C 0.5156(12) 0.3671(8) 0.0982(8) 0.083(3) Uani 1 1 d . . . N3 N 0.5243(8) 0.4222(6) 0.2649(6) 0.0781(18) Uani 1 1 d . . . C16 C 0.5993(11) 0.4241(8) 0.1862(9) 0.087(3) Uani 1 1 d . . . C5 C 0.1119(15) 0.2055(8) 0.0200(6) 0.094(3) Uani 1 1 d . . . C20 C -0.0640(10) 0.0965(8) 0.3939(6) 0.088(3) Uani 1 1 d . . . H12 H -0.1210 0.0541 0.4392 0.106 Uiso 1 1 calc R . . C27 C 0.4151(11) 0.2058(8) 0.5462(5) 0.092(3) Uani 1 1 d . . . H17A H 0.3733 0.2725 0.5749 0.138 Uiso 1 1 calc R . . H17B H 0.5234 0.2286 0.5641 0.138 Uiso 1 1 calc R . . H17C H 0.3639 0.1259 0.5674 0.138 Uiso 1 1 calc R . . C3 C -0.144(2) 0.1039(11) -0.0462(10) 0.140(5) Uani 1 1 d . . . H3 H -0.2110 0.0663 -0.0995 0.168 Uiso 1 1 calc R . . C13 C 0.8394(14) 0.5359(12) 0.2751(13) 0.128(5) Uani 1 1 d . . . H9 H 0.9454 0.5738 0.2785 0.154 Uiso 1 1 calc R . . C15 C 0.6026(10) 0.4774(8) 0.3465(8) 0.096(3) Uani 1 1 d . . . H11 H 0.5495 0.4782 0.4013 0.115 Uiso 1 1 calc R . . C10 C 0.742(2) 0.4245(15) 0.0134(12) 0.157(7) Uani 1 1 d . . . H7 H 0.7911 0.4237 -0.0428 0.189 Uiso 1 1 calc R . . C22 C -0.0138(13) -0.1155(8) 0.3354(7) 0.117(3) Uani 1 1 d . . . H15D H 0.0422 -0.1497 0.2873 0.176 Uiso 1 1 calc R . . H15E H -0.1214 -0.1614 0.3250 0.176 Uiso 1 1 calc R . . H15F H 0.0238 -0.1253 0.3967 0.176 Uiso 1 1 calc R . . C4 C 0.0130(19) 0.1471(12) -0.0595(8) 0.135(4) Uani 1 1 d . . . H4 H 0.0500 0.1371 -0.1194 0.162 Uiso 1 1 calc R . . C7 C 0.338(2) 0.2571(12) -0.0760(10) 0.145(6) Uani 1 1 d . . . H5 H 0.2777 0.2209 -0.1320 0.174 Uiso 1 1 calc R . . C23 C 0.5069(11) -0.0248(8) 0.2375(7) 0.102(3) Uani 1 1 d . . . H16A H 0.4977 -0.0274 0.1700 0.153 Uiso 1 1 calc R . . H16B H 0.4509 -0.1069 0.2534 0.153 Uiso 1 1 calc R . . H16C H 0.6135 -0.0057 0.2584 0.153 Uiso 1 1 calc R . . C12 C 0.7624(12) 0.4813(10) 0.1892(11) 0.107(4) Uani 1 1 d . . . C9 C 0.5845(19) 0.3695(12) 0.0111(11) 0.127(5) Uani 1 1 d . . . C14 C 0.7640(12) 0.5355(10) 0.3541(12) 0.131(5) Uani 1 1 d . . . H10 H 0.8162 0.5724 0.4127 0.157 Uiso 1 1 calc R . . C8 C 0.494(3) 0.3132(13) -0.0720(10) 0.149(7) Uani 1 1 d . . . H6 H 0.5424 0.3134 -0.1287 0.179 Uiso 1 1 calc R . . C18 C -0.1473(10) 0.2887(9) 0.4637(6) 0.099(3) Uani 1 1 d . . . H14D H -0.1325 0.3767 0.4545 0.148 Uiso 1 1 calc R . . H14E H -0.1118 0.2866 0.5273 0.148 Uiso 1 1 calc R . . H14F H -0.2549 0.2426 0.4535 0.148 Uiso 1 1 calc R . . C1 C -0.0948(13) 0.1707(8) 0.1191(7) 0.103(3) Uani 1 1 d . . . H1 H -0.1291 0.1793 0.1798 0.123 Uiso 1 1 calc R . . C2 C -0.2064(15) 0.1130(10) 0.0404(10) 0.132(4) Uani 1 1 d . . . H2 H -0.3117 0.0843 0.0475 0.158 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 C11 0.131(13) 0.123(13) 0.30(2) 0.087(14) 0.115(16) 0.072(10) Gd1 0.0640(3) 0.0439(2) 0.0642(2) 0.00876(15) 0.00756(16) 0.01464(16) O5 0.090(4) 0.052(3) 0.081(4) 0.009(3) 0.009(3) 0.024(3) O4 0.076(3) 0.050(3) 0.072(3) 0.005(2) -0.003(2) 0.021(3) N4 0.060(4) 0.046(4) 0.109(6) 0.007(4) 0.017(4) 0.016(3) O1 0.067(3) 0.065(3) 0.093(4) 0.020(3) 0.021(3) 0.019(3) O6 0.075(4) 0.061(3) 0.090(4) 0.003(3) -0.001(3) 0.021(3) O2 0.092(4) 0.057(3) 0.081(4) 0.017(3) 0.018(3) 0.003(3) O3 0.085(4) 0.063(3) 0.075(3) 0.009(3) 0.014(3) 0.028(3) N2 0.120(7) 0.049(4) 0.074(5) 0.016(3) 0.020(4) 0.040(4) C24 0.074(5) 0.050(5) 0.081(6) 0.006(4) 0.005(4) 0.019(4) N1 0.109(6) 0.057(4) 0.074(5) 0.009(3) -0.012(4) 0.012(4) C6 0.138(10) 0.056(5) 0.091(7) 0.017(5) 0.021(7) 0.046(6) C26 0.067(5) 0.053(5) 0.074(5) 0.012(4) 0.002(4) 0.005(4) C25 0.119(7) 0.058(5) 0.076(6) 0.001(4) -0.003(5) 0.049(5) C21 0.095(6) 0.060(5) 0.079(6) 0.009(4) -0.003(5) 0.008(5) O7 0.125(5) 0.051(4) 0.154(6) 0.007(4) 0.008(4) 0.033(3) C19 0.068(5) 0.080(6) 0.077(5) 0.011(5) 0.003(4) 0.015(4) C17 0.093(7) 0.056(5) 0.126(8) 0.044(5) 0.063(7) 0.044(5) N3 0.069(5) 0.055(4) 0.114(6) 0.015(4) 0.017(5) 0.021(3) C16 0.087(7) 0.058(5) 0.136(9) 0.034(6) 0.043(7) 0.041(5) C5 0.174(11) 0.054(5) 0.059(6) 0.002(4) -0.020(7) 0.047(6) C20 0.105(7) 0.068(6) 0.087(6) 0.021(5) 0.025(5) 0.011(5) C27 0.122(8) 0.088(6) 0.069(5) 0.011(4) -0.005(5) 0.036(5) C3 0.199(15) 0.086(8) 0.113(10) 0.004(7) -0.078(11) 0.021(9) C13 0.066(8) 0.095(9) 0.236(17) 0.058(10) 0.024(10) 0.026(6) C15 0.066(6) 0.055(5) 0.163(10) 0.020(6) -0.013(6) 0.011(4) C10 0.21(2) 0.114(12) 0.198(16) 0.063(11) 0.121(14) 0.090(12) C22 0.164(10) 0.065(6) 0.118(8) 0.033(5) 0.030(7) 0.012(6) C4 0.200(14) 0.100(9) 0.100(9) -0.004(7) -0.037(10) 0.049(9) C7 0.235(17) 0.086(9) 0.154(13) 0.047(8) 0.079(12) 0.092(10) C23 0.124(8) 0.075(6) 0.122(7) 0.001(5) 0.021(6) 0.057(6) C12 0.076(8) 0.071(7) 0.194(12) 0.050(7) 0.054(8) 0.036(6) C9 0.163(12) 0.094(8) 0.178(13) 0.075(9) 0.122(11) 0.086(8) C14 0.065(7) 0.076(7) 0.254(16) 0.046(8) -0.017(8) 0.019(6) C8 0.31(2) 0.092(10) 0.087(8) 0.032(7) 0.072(13) 0.114(13) C18 0.089(6) 0.104(7) 0.111(7) 0.020(6) 0.027(5) 0.038(6) C1 0.115(9) 0.069(6) 0.106(7) 0.011(5) -0.042(7) 0.002(5) C2 0.152(11) 0.100(9) 0.126(10) 0.023(7) -0.045(9) 0.011(7) _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 O1 2.337(5) . ? Gd1 O2 2.372(5) . ? Gd1 O3 2.384(5) . ? Gd1 O4 2.311(5) . ? Gd1 O5 2.503(5) . ? Gd1 O6 2.572(5) . ? Gd1 N1 2.582(7) . ? Gd1 N2 2.602(6) . ? Gd1 N3 2.595(7) . ? Gd1 N4 2.965(6) . ? O1 C19 1.266(9) . ? O2 C21 1.254(9) . ? O3 C24 1.270(8) . ? O4 C26 1.263(8) . ? O5 N4 1.278(7) . ? N1 C1 1.315(11) . ? N1 C5 1.382(11) . ? N2 C6 1.293(11) . ? N2 C17 1.367(11) . ? N3 C15 1.321(11) . ? N3 C16 1.327(10) . ? N4 O7 1.208(7) . ? N4 O6 1.281(7) . ? C1 C2 1.438(13) . ? C1 H1 0.9300 . ? C2 H2 0.9300 . ? C3 C2 1.376(17) . ? C3 C4 1.395(17) . ? C3 H3 0.9300 . ? C4 H4 0.9300 . ? C5 C4 1.386(14) . ? C6 C5 1.453(14) . ? C6 C7 1.482(15) . ? C7 C8 1.37(2) . ? C7 H5 0.9300 . ? C8 H6 0.9300 . ? C9 C8 1.385(19) . ? C10 C9 1.38(2) . ? C10 H7 0.9300 . ? C11 C10 1.41(2) . ? C11 C12 1.426(18) . ? C11 H8 0.9300 . ? C13 C14 1.333(16) . ? C13 C12 1.364(15) . ? C13 H9 0.9300 . ? C14 H10 0.9300 . ? C15 C14 1.416(13) . ? C15 H11 0.9300 . ? C16 C12 1.431(13) . ? C17 C9 1.406(13) . ? C17 C16 1.418(13) . ? C18 H14D 0.9600 . ? C18 H14E 0.9600 . ? C18 H14F 0.9600 . ? C19 C20 1.400(11) . ? C19 C18 1.509(11) . ? C20 H12 0.9300 . ? C21 C20 1.393(12) . ? C21 C22 1.513(11) . ? C22 H15D 0.9600 . ? C22 H15E 0.9600 . ? C22 H15F 0.9600 . ? C23 H16A 0.9600 . ? C23 H16B 0.9600 . ? C23 H16C 0.9600 . ? C24 C25 1.382(10) . ? C24 C23 1.499(10) . ? C25 H13 0.9300 . ? C26 C25 1.395(10) . ? C26 C27 1.515(10) . ? C27 H17A 0.9600 . ? C27 H17B 0.9600 . ? C27 H17C 0.9600 . ? 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 C10 C11 C12 123.0(15) . . ? C10 C11 H8 118.5 . . ? C12 C11 H8 118.5 . . ? O4 Gd1 O1 83.10(17) . . ? O4 Gd1 O2 82.64(17) . . ? O1 Gd1 O2 72.02(18) . . ? O4 Gd1 O3 75.80(16) . . ? O1 Gd1 O3 139.04(17) . . ? O2 Gd1 O3 70.77(18) . . ? O4 Gd1 O5 126.25(17) . . ? O1 Gd1 O5 80.61(17) . . ? O2 Gd1 O5 137.41(19) . . ? O3 Gd1 O5 139.85(17) . . ? O4 Gd1 O6 75.50(17) . . ? O1 Gd1 O6 70.34(17) . . ? O2 Gd1 O6 138.21(18) . . ? O3 Gd1 O6 134.23(17) . . ? O5 Gd1 O6 50.77(16) . . ? O4 Gd1 N1 155.2(2) . . ? O1 Gd1 N1 85.0(2) . . ? O2 Gd1 N1 73.0(2) . . ? O3 Gd1 N1 99.9(2) . . ? O5 Gd1 N1 72.63(19) . . ? O6 Gd1 N1 120.35(19) . . ? O4 Gd1 N3 77.9(2) . . ? O1 Gd1 N3 137.4(2) . . ? O2 Gd1 N3 140.74(18) . . ? O3 Gd1 N3 71.55(18) . . ? O5 Gd1 N3 80.60(18) . . ? O6 Gd1 N3 68.09(19) . . ? N1 Gd1 N3 124.5(3) . . ? O4 Gd1 N2 134.2(2) . . ? O1 Gd1 N2 142.1(2) . . ? O2 Gd1 N2 112.8(2) . . ? O3 Gd1 N2 70.29(18) . . ? O5 Gd1 N2 71.48(17) . . ? O6 Gd1 N2 107.91(19) . . ? N1 Gd1 N2 62.8(3) . . ? N3 Gd1 N2 62.9(3) . . ? O4 Gd1 N4 100.98(19) . . ? O1 Gd1 N4 74.33(16) . . ? O2 Gd1 N4 145.44(18) . . ? O3 Gd1 N4 143.67(17) . . ? O5 Gd1 N4 25.27(16) . . ? O6 Gd1 N4 25.51(16) . . ? N1 Gd1 N4 96.6(2) . . ? N3 Gd1 N4 72.42(17) . . ? N2 Gd1 N4 89.35(18) . . ? N4 O5 Gd1 98.0(4) . . ? C26 O4 Gd1 132.7(5) . . ? O7 N4 O5 119.9(7) . . ? O7 N4 O6 123.5(7) . . ? O5 N4 O6 116.6(6) . . ? O7 N4 Gd1 176.6(6) . . ? O5 N4 Gd1 56.7(3) . . ? O6 N4 Gd1 59.9(3) . . ? C19 O1 Gd1 130.9(5) . . ? N4 O6 Gd1 94.6(4) . . ? C21 O2 Gd1 130.0(5) . . ? C24 O3 Gd1 130.0(4) . . ? C6 N2 C17 121.1(9) . . ? C6 N2 Gd1 120.1(7) . . ? C17 N2 Gd1 118.5(6) . . ? O3 C24 C25 125.6(7) . . ? O3 C24 C23 115.2(7) . . ? C25 C24 C23 119.2(7) . . ? C1 N1 C5 121.4(9) . . ? C1 N1 Gd1 117.9(6) . . ? C5 N1 Gd1 120.4(7) . . ? N2 C6 C5 120.5(9) . . ? N2 C6 C7 124.6(12) . . ? C5 C6 C7 114.9(12) . . ? O4 C26 C25 125.5(7) . . ? O4 C26 C27 115.2(7) . . ? C25 C26 C27 119.2(7) . . ? C24 C25 C26 127.0(7) . . ? C24 C25 H13 116.5 . . ? C26 C25 H13 116.5 . . ? O2 C21 C20 123.9(8) . . ? O2 C21 C22 116.1(8) . . ? C20 C21 C22 120.0(8) . . ? O1 C19 C20 124.2(8) . . ? O1 C19 C18 116.4(8) . . ? C20 C19 C18 119.4(8) . . ? N2 C17 C9 118.7(12) . . ? N2 C17 C16 118.5(8) . . ? C9 C17 C16 122.8(12) . . ? C15 N3 C16 118.6(9) . . ? C15 N3 Gd1 120.9(6) . . ? C16 N3 Gd1 119.9(7) . . ? N3 C16 C17 119.0(9) . . ? N3 C16 C12 121.1(11) . . ? C17 C16 C12 119.9(10) . . ? N1 C5 C4 119.7(12) . . ? N1 C5 C6 115.1(8) . . ? C4 C5 C6 125.2(12) . . ? C21 C20 C19 125.1(8) . . ? C21 C20 H12 117.5 . . ? C19 C20 H12 117.5 . . ? C26 C27 H17A 109.5 . . ? C26 C27 H17B 109.5 . . ? H17A C27 H17B 109.5 . . ? C26 C27 H17C 109.5 . . ? H17A C27 H17C 109.5 . . ? H17B C27 H17C 109.5 . . ? C2 C3 C4 124.4(12) . . ? C2 C3 H3 117.8 . . ? C4 C3 H3 117.8 . . ? C14 C13 C12 120.6(12) . . ? C14 C13 H9 119.7 . . ? C12 C13 H9 119.7 . . ? N3 C15 C14 122.9(11) . . ? N3 C15 H11 118.6 . . ? C14 C15 H11 118.6 . . ? C9 C10 C11 121.0(16) . . ? C9 C10 H7 119.5 . . ? C11 C10 H7 119.5 . . ? C21 C22 H15D 109.5 . . ? C21 C22 H15E 109.5 . . ? H15D C22 H15E 109.5 . . ? C21 C22 H15F 109.5 . . ? H15D C22 H15F 109.5 . . ? H15E C22 H15F 109.5 . . ? C5 C4 C3 117.5(13) . . ? C5 C4 H4 121.3 . . ? C3 C4 H4 121.3 . . ? C8 C7 C6 112.1(15) . . ? C8 C7 H5 123.9 . . ? C6 C7 H5 123.9 . . ? C24 C23 H16A 109.5 . . ? C24 C23 H16B 109.5 . . ? H16A C23 H16B 109.5 . . ? C24 C23 H16C 109.5 . . ? H16A C23 H16C 109.5 . . ? H16B C23 H16C 109.5 . . ? C13 C12 C11 125.9(13) . . ? C13 C12 C16 118.4(12) . . ? C11 C12 C16 115.6(13) . . ? C10 C9 C8 123.1(14) . . ? C10 C9 C17 117.6(16) . . ? C8 C9 C17 119.2(14) . . ? C13 C14 C15 118.4(13) . . ? C13 C14 H10 120.8 . . ? C15 C14 H10 120.8 . . ? C7 C8 C9 124.2(14) . . ? C7 C8 H6 117.9 . . ? C9 C8 H6 117.9 . . ? C19 C18 H14D 109.5 . . ? C19 C18 H14E 109.5 . . ? H14D C18 H14E 109.5 . . ? C19 C18 H14F 109.5 . . ? H14D C18 H14F 109.5 . . ? H14E C18 H14F 109.5 . . ? N1 C1 C2 122.7(11) . . ? N1 C1 H1 118.7 . . ? C2 C1 H1 118.7 . . ? C3 C2 C1 114.2(12) . . ? C3 C2 H2 122.9 . . ? C1 C2 H2 122.9 . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.950 _refine_diff_density_min -0.458 _refine_diff_density_rms 0.106