Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _publ_section_title ;Synthesis, structure and magnetic properties of the first Mn(II)-Gd(III) heteronuclear complex ; _publ_contact_author_name 'Bin Wu' _publ_contact_author_email CHEMDPWU@YAHOO.COM.CN _publ_author_name 'Bin Wu' # Attachment 'gd2mn3.cif' data_gd2mn3 _database_code_depnum_ccdc_archive 'CCDC 280249' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C68 H76 Gd2 Mn3 N4 O24' _chemical_formula_sum 'C68 H76 Gd2 Mn3 N4 O24' _chemical_formula_weight 1812.65 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' Mn Mn 0.3368 0.7283 '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' _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 10.8620(8) _cell_length_b 13.4683(8) _cell_length_c 14.3179(10) _cell_angle_alpha 84.571(4) _cell_angle_beta 73.894(4) _cell_angle_gamma 76.674(4) _cell_volume 1957.2(2) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.538 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 907 _exptl_absorpt_coefficient_mu 2.215 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _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 10235 _diffrn_reflns_av_R_equivalents 0.0238 _diffrn_reflns_av_sigmaI/netI 0.0291 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.36 _diffrn_reflns_theta_max 25.10 _reflns_number_total 6604 _reflns_number_gt 4936 _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^)+(0.1067P)^2^+1.4054P] 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 6604 _refine_ls_number_parameters 463 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0728 _refine_ls_R_factor_gt 0.0556 _refine_ls_wR_factor_ref 0.1680 _refine_ls_wR_factor_gt 0.1555 _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_restrained_S_all 1.031 _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 Gd Gd 0.92295(4) 0.81348(3) 0.20310(2) 0.08144(19) Uani 1 1 d . . . Mn1 Mn 0.81052(9) 0.61725(8) 0.38481(7) 0.0653(3) Uani 1 1 d . . . Mn2 Mn 1.0000 1.0000 0.0000 0.0698(4) Uani 1 2 d S . . O1 O 0.8706(5) 0.6936(4) 0.4912(4) 0.0912(14) Uani 1 1 d . . . O2 O 0.8413(6) 0.7976(5) 0.3724(4) 0.1000(16) Uani 1 1 d . . . O3 O 0.9949(5) 0.5164(5) 0.3303(4) 0.0959(15) Uani 1 1 d . . . O4 O 1.0266(7) 0.6500(5) 0.2384(5) 0.1147(19) Uani 1 1 d . . . O5 O 0.7320(5) 0.5804(5) 0.2698(4) 0.0933(15) Uani 1 1 d . . . O6 O 0.7498(6) 0.7357(6) 0.2194(5) 0.123(2) Uani 1 1 d . . . O7 O 0.7568(9) 0.9641(6) 0.2505(7) 0.166(3) Uani 1 1 d . . . O8 O 0.8175(8) 0.9727(7) 0.1030(6) 0.135(2) Uani 1 1 d . . . O9 O 1.1046(9) 0.8475(7) 0.2532(6) 0.158(3) Uani 1 1 d . . . O10 O 1.0816(6) 0.9227(4) 0.1213(4) 0.1023(17) Uani 1 1 d . . . O11 O 0.9644(10) 1.1388(6) 0.0677(5) 0.148(3) Uani 1 1 d . . . O12 O 1.0140(10) 1.2508(7) -0.0537(5) 0.159(3) Uani 1 1 d . . . N1 N 0.7430(5) 0.5047(4) 0.5019(4) 0.0673(13) Uani 1 1 d . . . N2 N 0.6011(5) 0.6860(5) 0.4641(4) 0.0777(15) Uani 1 1 d . . . C1 C 0.8211(8) 0.4186(6) 0.5183(6) 0.084(2) Uani 1 1 d . . . H1 H 0.9067 0.4031 0.4793 0.101 Uiso 1 1 calc R . . C2 C 0.7781(9) 0.3490(6) 0.5938(6) 0.094(2) Uani 1 1 d . . . H2 H 0.8339 0.2889 0.6068 0.113 Uiso 1 1 calc R . . C3 C 0.6488(10) 0.3748(8) 0.6474(5) 0.100(3) Uani 1 1 d . . . H3 H 0.6161 0.3305 0.6971 0.120 Uiso 1 1 calc R . . C4 C 0.5707(8) 0.4608(7) 0.6298(5) 0.091(2) Uani 1 1 d . . . H4 H 0.4835 0.4764 0.6657 0.109 Uiso 1 1 calc R . . C5 C 0.6206(6) 0.5283(6) 0.5565(4) 0.0692(16) Uani 1 1 d . . . C6 C 0.5418(6) 0.6292(6) 0.5373(5) 0.0764(19) Uani 1 1 d . . . C7 C 0.4132(8) 0.6685(9) 0.5897(6) 0.104(3) Uani 1 1 d . . . H7 H 0.3699 0.6299 0.6400 0.125 Uiso 1 1 calc R . . C8 C 0.3509(9) 0.7648(11) 0.5663(8) 0.130(4) Uani 1 1 d . . . H8 H 0.2656 0.7913 0.6017 0.156 Uiso 1 1 calc R . . C9 C 0.4112(10) 0.8213(9) 0.4931(8) 0.119(3) Uani 1 1 d . . . H9 H 0.3685 0.8861 0.4768 0.143 Uiso 1 1 calc R . . C10 C 0.5379(8) 0.7804(7) 0.4431(6) 0.094(2) Uani 1 1 d . . . H10 H 0.5816 0.8192 0.3932 0.112 Uiso 1 1 calc R . . C11 C 0.8637(6) 0.7785(6) 0.4554(5) 0.0748(17) Uani 1 1 d . . . C12 C 0.8780(9) 0.8653(6) 0.5076(6) 0.093(2) Uani 1 1 d . . . C13 C 0.9105(15) 0.8369(9) 0.6003(8) 0.153(5) Uani 1 1 d . . . H13A H 0.9202 0.8962 0.6275 0.229 Uiso 1 1 calc R . . H13B H 0.9912 0.7867 0.5899 0.229 Uiso 1 1 calc R . . H13C H 0.8415 0.8092 0.6444 0.229 Uiso 1 1 calc R . . C14 C 0.8604(12) 0.9613(7) 0.4680(9) 0.129(4) Uani 1 1 d . . . H14A H 0.8690 1.0151 0.5003 0.155 Uiso 1 1 calc R . . H14B H 0.8398 0.9735 0.4085 0.155 Uiso 1 1 calc R . . C15 C 1.0649(7) 0.5622(7) 0.2635(6) 0.0814(19) Uani 1 1 d . . . C16 C 1.1988(8) 0.5057(8) 0.2140(6) 0.094(2) Uani 1 1 d . . . C17 C 1.2374(11) 0.4066(9) 0.2518(10) 0.142(4) Uani 1 1 d . . . H17A H 1.1842 0.3636 0.2404 0.213 Uiso 1 1 calc R . . H17B H 1.2265 0.4091 0.3205 0.213 Uiso 1 1 calc R . . H17C H 1.3278 0.3795 0.2203 0.213 Uiso 1 1 calc R . . C18 C 1.2730(11) 0.5552(12) 0.1400(7) 0.143(4) Uani 1 1 d . . . H18A H 1.3583 0.5232 0.1092 0.171 Uiso 1 1 calc R . . H18B H 1.2382 0.6210 0.1203 0.171 Uiso 1 1 calc R . . C19 C 0.7207(7) 0.6529(8) 0.2112(5) 0.088(2) Uani 1 1 d . . . C20 C 0.6623(9) 0.6472(11) 0.1292(7) 0.121(4) Uani 1 1 d . . . C21 C 0.6444(12) 0.5486(14) 0.1169(8) 0.182(7) Uani 1 1 d . . . H21A H 0.5559 0.5532 0.1144 0.273 Uiso 1 1 calc R . . H21B H 0.6613 0.5043 0.1706 0.273 Uiso 1 1 calc R . . H21C H 0.7040 0.5215 0.0574 0.273 Uiso 1 1 calc R . . C22 C 0.6360(18) 0.7362(18) 0.0686(13) 0.244(10) Uani 1 1 d . . . H22A H 0.6041 0.7323 0.0154 0.292 Uiso 1 1 calc R . . H22B H 0.6508 0.7978 0.0824 0.292 Uiso 1 1 calc R . . C23 C 0.7404(9) 1.0158(7) 0.1783(6) 0.094(2) Uani 1 1 d . . . C24 C 0.6316(12) 1.1013(8) 0.1867(11) 0.129(4) Uani 1 1 d . . . C25 C 0.5424(15) 1.1151(16) 0.2678(15) 0.225(11) Uani 1 1 d . . . H25A H 0.5488 1.0698 0.3203 0.269 Uiso 1 1 calc R . . H25B H 0.4715 1.1703 0.2739 0.269 Uiso 1 1 calc R . . C26 C 0.626(2) 1.1606(15) 0.0976(19) 0.301(15) Uani 1 1 d . . . H26A H 0.6159 1.2316 0.1088 0.451 Uiso 1 1 calc R . . H26B H 0.5523 1.1515 0.0770 0.451 Uiso 1 1 calc R . . H26C H 0.7053 1.1382 0.0479 0.451 Uiso 1 1 calc R . . C27 C 1.1409(8) 0.9063(5) 0.1836(5) 0.0812(19) Uani 1 1 d . . . C28 C 1.2546(9) 0.9504(8) 0.1792(7) 0.109(3) Uani 1 1 d . . . C29 C 1.3257(14) 0.9181(10) 0.2453(11) 0.174(6) Uani 1 1 d . . . H29A H 1.3936 0.9490 0.2462 0.209 Uiso 1 1 calc R . . H29B H 1.3064 0.8651 0.2896 0.209 Uiso 1 1 calc R . . C30 C 1.2802(17) 1.0281(14) 0.1129(12) 0.210(8) Uani 1 1 d . . . H30A H 1.1991 1.0692 0.1040 0.316 Uiso 1 1 calc R . . H30B H 1.3336 1.0001 0.0519 0.316 Uiso 1 1 calc R . . H30C H 1.3257 1.0696 0.1362 0.316 Uiso 1 1 calc R . . C31 C 0.9880(10) 1.2259(7) 0.0294(7) 0.100(2) Uani 1 1 d . . . C32 C 0.9679(11) 1.2983(9) 0.1054(6) 0.113(3) Uani 1 1 d . . . C33 C 0.926(2) 1.2735(19) 0.2014(9) 0.285(14) Uani 1 1 d . . . H33A H 0.9133 1.3213 0.2479 0.342 Uiso 1 1 calc R . . H33B H 0.9105 1.2086 0.2207 0.342 Uiso 1 1 calc R . . C34 C 0.9922(16) 1.3945(11) 0.0742(13) 0.190(7) Uani 1 1 d . . . H34A H 0.9279 1.4452 0.1148 0.284 Uiso 1 1 calc R . . H34B H 0.9873 1.4075 0.0081 0.284 Uiso 1 1 calc R . . H34C H 1.0781 1.3973 0.0781 0.284 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 Gd 0.0990(3) 0.0876(3) 0.0640(2) 0.03199(18) -0.02912(19) -0.0370(2) Mn1 0.0610(5) 0.0739(6) 0.0599(5) 0.0093(4) -0.0130(4) -0.0208(5) Mn2 0.1118(11) 0.0561(7) 0.0518(7) 0.0277(6) -0.0373(7) -0.0311(7) O1 0.103(4) 0.075(3) 0.103(4) 0.007(3) -0.039(3) -0.023(3) O2 0.100(4) 0.120(4) 0.076(3) -0.001(3) -0.030(3) -0.009(3) O3 0.072(3) 0.111(4) 0.091(4) -0.002(3) -0.003(3) -0.017(3) O4 0.135(5) 0.094(4) 0.110(5) 0.003(3) -0.047(4) 0.001(4) O5 0.092(3) 0.128(4) 0.064(3) -0.001(3) -0.018(3) -0.036(3) O6 0.101(4) 0.139(5) 0.134(6) 0.000(4) -0.019(4) -0.055(4) O7 0.170(7) 0.133(6) 0.184(9) 0.051(6) -0.074(7) -0.002(5) O8 0.126(5) 0.169(7) 0.115(6) 0.033(5) -0.044(5) -0.041(5) O9 0.190(7) 0.211(8) 0.130(6) 0.095(6) -0.101(5) -0.125(7) O10 0.120(4) 0.116(4) 0.091(4) 0.054(3) -0.054(3) -0.057(3) O11 0.230(9) 0.114(5) 0.114(5) 0.020(4) -0.042(5) -0.080(6) O12 0.227(9) 0.210(8) 0.065(4) 0.010(4) -0.032(5) -0.108(7) N1 0.065(3) 0.081(3) 0.060(3) 0.018(3) -0.021(2) -0.027(3) N2 0.066(3) 0.101(4) 0.067(3) -0.004(3) -0.021(3) -0.016(3) C1 0.080(5) 0.096(5) 0.080(5) 0.024(4) -0.026(4) -0.033(4) C2 0.115(6) 0.080(5) 0.103(6) 0.037(4) -0.052(5) -0.040(5) C3 0.124(7) 0.126(7) 0.066(4) 0.031(5) -0.022(5) -0.075(6) C4 0.089(5) 0.128(7) 0.064(4) 0.014(4) -0.016(4) -0.051(5) C5 0.065(4) 0.098(5) 0.054(3) 0.005(3) -0.017(3) -0.036(4) C6 0.061(4) 0.115(6) 0.056(4) -0.004(4) -0.013(3) -0.028(4) C7 0.072(5) 0.160(9) 0.074(5) -0.009(5) -0.009(4) -0.021(5) C8 0.074(5) 0.190(12) 0.103(7) -0.027(8) -0.013(5) 0.016(7) C9 0.087(6) 0.140(9) 0.106(7) -0.024(6) -0.020(5) 0.024(6) C10 0.087(5) 0.091(5) 0.096(6) 0.001(4) -0.029(4) -0.001(4) C11 0.061(4) 0.094(5) 0.065(4) -0.001(4) -0.021(3) -0.005(3) C12 0.103(6) 0.084(5) 0.095(6) -0.014(4) -0.034(5) -0.009(4) C13 0.239(15) 0.127(8) 0.123(9) -0.007(7) -0.095(10) -0.041(9) C14 0.171(10) 0.074(5) 0.150(9) -0.004(6) -0.067(8) -0.012(6) C15 0.073(4) 0.098(6) 0.072(4) -0.016(4) -0.025(4) -0.003(4) C16 0.077(5) 0.126(7) 0.079(5) -0.029(5) -0.017(4) -0.015(5) C17 0.110(7) 0.133(9) 0.165(11) -0.029(8) -0.038(7) 0.023(7) C18 0.107(7) 0.223(14) 0.088(7) -0.010(8) -0.002(6) -0.042(8) C19 0.063(4) 0.139(7) 0.065(4) -0.003(5) -0.010(3) -0.041(5) C20 0.092(6) 0.212(12) 0.075(5) 0.000(7) -0.028(5) -0.056(7) C21 0.126(9) 0.35(2) 0.094(7) -0.082(11) -0.011(6) -0.090(12) C22 0.227(18) 0.34(3) 0.198(17) 0.092(17) -0.151(16) -0.056(18) C23 0.092(5) 0.115(7) 0.072(5) -0.008(5) -0.031(4) -0.001(5) C24 0.108(7) 0.100(7) 0.186(12) 0.002(7) -0.066(8) -0.004(6) C25 0.124(10) 0.29(2) 0.27(2) -0.17(2) -0.033(12) -0.011(12) C26 0.24(2) 0.23(2) 0.46(4) 0.19(2) -0.20(3) -0.041(17) C27 0.104(5) 0.078(4) 0.078(4) 0.027(4) -0.047(4) -0.035(4) C28 0.115(6) 0.126(7) 0.105(6) 0.041(5) -0.055(5) -0.052(6) C29 0.200(13) 0.162(11) 0.234(15) 0.072(10) -0.155(12) -0.097(10) C30 0.226(16) 0.259(18) 0.221(16) 0.131(14) -0.126(13) -0.172(15) C31 0.124(7) 0.102(6) 0.088(6) 0.006(5) -0.047(5) -0.030(5) C32 0.138(8) 0.133(8) 0.078(5) -0.012(5) -0.027(5) -0.044(7) C33 0.40(3) 0.44(3) 0.070(8) -0.024(13) -0.040(13) -0.23(3) C34 0.192(13) 0.145(12) 0.249(19) -0.080(13) -0.072(13) -0.025(10) _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 Gd O12 2.250(7) 2_775 ? Gd O6 2.304(6) . ? Gd O4 2.310(7) . ? Gd O2 2.346(5) . ? Gd O7 2.393(9) . ? Gd O9 2.425(7) . ? Gd O10 2.496(5) . ? Gd O8 2.676(8) . ? Mn1 O3 2.131(5) . ? Mn1 O5 2.194(5) . ? Mn1 O1 2.228(5) . ? Mn1 N1 2.235(5) . ? Mn1 N2 2.262(6) . ? Mn1 O2 2.510(6) . ? Mn2 O11 2.095(7) . ? Mn2 O11 2.095(7) 2_775 ? Mn2 O8 2.203(8) . ? Mn2 O8 2.203(8) 2_775 ? Mn2 O10 2.230(5) . ? Mn2 O10 2.230(5) 2_775 ? O1 C11 1.203(9) . ? O2 C11 1.269(8) . ? O3 C15 1.255(10) . ? O4 C15 1.215(10) . ? O5 C19 1.232(10) . ? O6 C19 1.251(10) . ? O7 C23 1.223(11) . ? O8 C23 1.263(10) . ? O9 C27 1.247(9) . ? O10 C27 1.215(8) . ? O11 C31 1.297(11) . ? O12 C31 1.178(10) . ? O12 Gd 2.250(7) 2_775 ? N1 C1 1.314(9) . ? N1 C5 1.325(8) . ? N2 C6 1.341(9) . ? N2 C10 1.349(10) . ? C1 C2 1.413(10) . ? C2 C3 1.382(13) . ? C3 C4 1.317(13) . ? C4 C5 1.397(10) . ? C5 C6 1.477(11) . ? C6 C7 1.395(11) . ? C7 C8 1.375(15) . ? C8 C9 1.343(16) . ? C9 C10 1.374(12) . ? C11 C12 1.505(11) . ? C12 C14 1.356(13) . ? C12 C13 1.461(13) . ? C15 C16 1.489(11) . ? C16 C18 1.362(15) . ? C16 C17 1.408(15) . ? C19 C20 1.497(11) . ? C20 C21 1.419(18) . ? C20 C22 1.43(2) . ? C23 C24 1.435(14) . ? C24 C25 1.29(2) . ? C24 C26 1.45(2) . ? C27 C28 1.472(11) . ? C28 C29 1.362(13) . ? C28 C30 1.370(15) . ? C31 C32 1.468(12) . ? C32 C33 1.358(16) . ? C32 C34 1.389(17) . ? 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 O12 Gd O6 82.4(3) 2_775 . ? O12 Gd O4 80.5(3) 2_775 . ? O6 Gd O4 82.4(3) . . ? O12 Gd O2 151.4(3) 2_775 . ? O6 Gd O2 77.2(2) . . ? O4 Gd O2 77.1(2) . . ? O12 Gd O7 124.3(4) 2_775 . ? O6 Gd O7 84.9(3) . . ? O4 Gd O7 150.3(3) . . ? O2 Gd O7 73.9(3) . . ? O12 Gd O9 112.5(3) 2_775 . ? O6 Gd O9 153.6(3) . . ? O4 Gd O9 79.0(3) . . ? O2 Gd O9 80.5(2) . . ? O7 Gd O9 102.3(4) . . ? O12 Gd O10 81.3(3) 2_775 . ? O6 Gd O10 155.6(2) . . ? O4 Gd O10 112.4(2) . . ? O2 Gd O10 123.9(2) . . ? O7 Gd O10 89.5(3) . . ? O9 Gd O10 50.69(19) . . ? O12 Gd O8 79.6(3) 2_775 . ? O6 Gd O8 92.0(3) . . ? O4 Gd O8 159.9(3) . . ? O2 Gd O8 120.6(2) . . ? O7 Gd O8 46.8(3) . . ? O9 Gd O8 111.5(3) . . ? O10 Gd O8 67.4(2) . . ? O3 Mn1 O5 92.4(2) . . ? O3 Mn1 O1 97.0(2) . . ? O5 Mn1 O1 166.0(2) . . ? O3 Mn1 N1 92.4(2) . . ? O5 Mn1 N1 100.6(2) . . ? O1 Mn1 N1 89.4(2) . . ? O3 Mn1 N2 164.7(2) . . ? O5 Mn1 N2 86.9(2) . . ? O1 Mn1 N2 86.8(2) . . ? N1 Mn1 N2 72.7(2) . . ? O3 Mn1 O2 109.7(2) . . ? O5 Mn1 O2 113.5(2) . . ? O1 Mn1 O2 53.43(18) . . ? N1 Mn1 O2 137.70(19) . . ? N2 Mn1 O2 84.5(2) . . ? O11 Mn2 O11 180.0(4) . 2_775 ? O11 Mn2 O8 87.2(3) . . ? O11 Mn2 O8 92.8(3) 2_775 . ? O11 Mn2 O8 92.8(3) . 2_775 ? O11 Mn2 O8 87.2(3) 2_775 2_775 ? O8 Mn2 O8 180.000(1) . 2_775 ? O11 Mn2 O10 88.4(3) . . ? O11 Mn2 O10 91.6(3) 2_775 . ? O8 Mn2 O10 80.8(2) . . ? O8 Mn2 O10 99.2(2) 2_775 . ? O11 Mn2 O10 91.6(3) . 2_775 ? O11 Mn2 O10 88.4(3) 2_775 2_775 ? O8 Mn2 O10 99.2(2) . 2_775 ? O8 Mn2 O10 80.8(2) 2_775 2_775 ? O10 Mn2 O10 180.000(1) . 2_775 ? C11 O1 Mn1 100.5(5) . . ? C11 O2 Gd 148.8(5) . . ? C11 O2 Mn1 85.3(5) . . ? Gd O2 Mn1 99.1(2) . . ? C15 O3 Mn1 108.8(5) . . ? C15 O4 Gd 171.4(7) . . ? C19 O5 Mn1 111.0(5) . . ? C19 O6 Gd 143.7(6) . . ? C23 O7 Gd 109.8(8) . . ? C23 O8 Mn2 134.5(7) . . ? C23 O8 Gd 93.8(6) . . ? Mn2 O8 Gd 98.2(3) . . ? C27 O9 Gd 97.0(5) . . ? C27 O10 Mn2 160.7(5) . . ? C27 O10 Gd 94.5(4) . . ? Mn2 O10 Gd 103.0(2) . . ? C31 O11 Mn2 128.9(7) . . ? C31 O12 Gd 141.7(8) . 2_775 ? C1 N1 C5 120.2(6) . . ? C1 N1 Mn1 122.1(4) . . ? C5 N1 Mn1 117.7(5) . . ? C6 N2 C10 120.2(7) . . ? C6 N2 Mn1 116.6(5) . . ? C10 N2 Mn1 123.1(5) . . ? N1 C1 C2 121.6(7) . . ? C3 C2 C1 116.5(8) . . ? C4 C3 C2 121.5(7) . . ? C3 C4 C5 119.2(8) . . ? N1 C5 C4 120.9(7) . . ? N1 C5 C6 116.8(6) . . ? C4 C5 C6 122.2(7) . . ? N2 C6 C7 119.0(8) . . ? N2 C6 C5 116.1(6) . . ? C7 C6 C5 124.9(7) . . ? C8 C7 C6 119.4(9) . . ? C9 C8 C7 121.2(9) . . ? C8 C9 C10 117.9(10) . . ? N2 C10 C9 122.2(9) . . ? O1 C11 O2 120.4(7) . . ? O1 C11 C12 121.6(7) . . ? O2 C11 C12 118.1(7) . . ? C14 C12 C13 125.0(9) . . ? C14 C12 C11 119.9(8) . . ? C13 C12 C11 115.1(8) . . ? O4 C15 O3 122.2(7) . . ? O4 C15 C16 119.7(9) . . ? O3 C15 C16 118.2(8) . . ? C18 C16 C17 126.6(10) . . ? C18 C16 C15 117.7(10) . . ? C17 C16 C15 115.6(9) . . ? O5 C19 O6 122.8(8) . . ? O5 C19 C20 120.4(9) . . ? O6 C19 C20 116.7(10) . . ? C21 C20 C22 126.2(12) . . ? C21 C20 C19 114.2(11) . . ? C22 C20 C19 119.5(13) . . ? O7 C23 O8 109.6(9) . . ? O7 C23 C24 120.1(10) . . ? O8 C23 C24 129.4(10) . . ? C25 C24 C23 119.4(15) . . ? C25 C24 C26 124.9(15) . . ? C23 C24 C26 115.5(15) . . ? O10 C27 O9 117.8(7) . . ? O10 C27 C28 123.2(7) . . ? O9 C27 C28 119.0(7) . . ? C29 C28 C30 121.7(10) . . ? C29 C28 C27 119.4(8) . . ? C30 C28 C27 118.8(9) . . ? O12 C31 O11 127.9(9) . . ? O12 C31 C32 121.4(9) . . ? O11 C31 C32 110.6(8) . . ? C33 C32 C34 121.4(13) . . ? C33 C32 C31 122.0(13) . . ? C34 C32 C31 116.6(10) . . ? _diffrn_measured_fraction_theta_max 0.949 _diffrn_reflns_theta_full 25.10 _diffrn_measured_fraction_theta_full 0.949 _refine_diff_density_max 1.593 _refine_diff_density_min -0.728 _refine_diff_density_rms 0.106