# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_gdmn _database_code_depnum_ccdc_archive 'CCDC 900845' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H48 Gd2 Mn3 O42' _chemical_formula_weight 1487.94 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' 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 Cubic _symmetry_space_group_name_H-M Fd-3c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/4, -y+3/4, z+1/2' '-x+3/4, y+1/2, -z+1/4' 'x+1/2, -y+1/4, -z+3/4' 'z, x, y' 'z+1/2, -x+1/4, -y+3/4' '-z+1/4, -x+3/4, y+1/2' '-z+3/4, x+1/2, -y+1/4' 'y, z, x' '-y+3/4, z+1/2, -x+1/4' 'y+1/2, -z+1/4, -x+3/4' '-y+1/4, -z+3/4, x+1/2' 'y+3/4, x+1/4, -z' '-y+1/2, -x+1/2, -z+1/2' 'y+1/4, -x, z+3/4' '-y, x+3/4, z+1/4' 'x+3/4, z+1/4, -y' '-x, z+3/4, y+1/4' '-x+1/2, -z+1/2, -y+1/2' 'x+1/4, -z, y+3/4' 'z+3/4, y+1/4, -x' 'z+1/4, -y, x+3/4' '-z, y+3/4, x+1/4' '-z+1/2, -y+1/2, -x+1/2' 'x, y+1/2, z+1/2' '-x+1/4, -y+5/4, z+1' '-x+3/4, y+1, -z+3/4' 'x+1/2, -y+3/4, -z+5/4' 'z, x+1/2, y+1/2' 'z+1/2, -x+3/4, -y+5/4' '-z+1/4, -x+5/4, y+1' '-z+3/4, x+1, -y+3/4' 'y, z+1/2, x+1/2' '-y+3/4, z+1, -x+3/4' 'y+1/2, -z+3/4, -x+5/4' '-y+1/4, -z+5/4, x+1' 'y+3/4, x+3/4, -z+1/2' '-y+1/2, -x+1, -z+1' 'y+1/4, -x+1/2, z+5/4' '-y, x+5/4, z+3/4' 'x+3/4, z+3/4, -y+1/2' '-x, z+5/4, y+3/4' '-x+1/2, -z+1, -y+1' 'x+1/4, -z+1/2, y+5/4' 'z+3/4, y+3/4, -x+1/2' 'z+1/4, -y+1/2, x+5/4' '-z, y+5/4, x+3/4' '-z+1/2, -y+1, -x+1' 'x+1/2, y, z+1/2' '-x+3/4, -y+3/4, z+1' '-x+5/4, y+1/2, -z+3/4' 'x+1, -y+1/4, -z+5/4' 'z+1/2, x, y+1/2' 'z+1, -x+1/4, -y+5/4' '-z+3/4, -x+3/4, y+1' '-z+5/4, x+1/2, -y+3/4' 'y+1/2, z, x+1/2' '-y+5/4, z+1/2, -x+3/4' 'y+1, -z+1/4, -x+5/4' '-y+3/4, -z+3/4, x+1' 'y+5/4, x+1/4, -z+1/2' '-y+1, -x+1/2, -z+1' 'y+3/4, -x, z+5/4' '-y+1/2, x+3/4, z+3/4' 'x+5/4, z+1/4, -y+1/2' '-x+1/2, z+3/4, y+3/4' '-x+1, -z+1/2, -y+1' 'x+3/4, -z, y+5/4' 'z+5/4, y+1/4, -x+1/2' 'z+3/4, -y, x+5/4' '-z+1/2, y+3/4, x+3/4' '-z+1, -y+1/2, -x+1' 'x+1/2, y+1/2, z' '-x+3/4, -y+5/4, z+1/2' '-x+5/4, y+1, -z+1/4' 'x+1, -y+3/4, -z+3/4' 'z+1/2, x+1/2, y' 'z+1, -x+3/4, -y+3/4' '-z+3/4, -x+5/4, y+1/2' '-z+5/4, x+1, -y+1/4' 'y+1/2, z+1/2, x' '-y+5/4, z+1, -x+1/4' 'y+1, -z+3/4, -x+3/4' '-y+3/4, -z+5/4, x+1/2' 'y+5/4, x+3/4, -z' '-y+1, -x+1, -z+1/2' 'y+3/4, -x+1/2, z+3/4' '-y+1/2, x+5/4, z+1/4' 'x+5/4, z+3/4, -y' '-x+1/2, z+5/4, y+1/4' '-x+1, -z+1, -y+1/2' 'x+3/4, -z+1/2, y+3/4' 'z+5/4, y+3/4, -x' 'z+3/4, -y+1/2, x+3/4' '-z+1/2, y+5/4, x+1/4' '-z+1, -y+1, -x+1/2' '-x, -y, -z' 'x-1/4, y-3/4, -z-1/2' 'x-3/4, -y-1/2, z-1/4' '-x-1/2, y-1/4, z-3/4' '-z, -x, -y' '-z-1/2, x-1/4, y-3/4' 'z-1/4, x-3/4, -y-1/2' 'z-3/4, -x-1/2, y-1/4' '-y, -z, -x' 'y-3/4, -z-1/2, x-1/4' '-y-1/2, z-1/4, x-3/4' 'y-1/4, z-3/4, -x-1/2' '-y-3/4, -x-1/4, z' 'y-1/2, x-1/2, z-1/2' '-y-1/4, x, -z-3/4' 'y, -x-3/4, -z-1/4' '-x-3/4, -z-1/4, y' 'x, -z-3/4, -y-1/4' 'x-1/2, z-1/2, y-1/2' '-x-1/4, z, -y-3/4' '-z-3/4, -y-1/4, x' '-z-1/4, y, -x-3/4' 'z, -y-3/4, -x-1/4' 'z-1/2, y-1/2, x-1/2' '-x, -y+1/2, -z+1/2' 'x-1/4, y-1/4, -z' 'x-3/4, -y, z+1/4' '-x-1/2, y+1/4, z-1/4' '-z, -x+1/2, -y+1/2' '-z-1/2, x+1/4, y-1/4' 'z-1/4, x-1/4, -y' 'z-3/4, -x, y+1/4' '-y, -z+1/2, -x+1/2' 'y-3/4, -z, x+1/4' '-y-1/2, z+1/4, x-1/4' 'y-1/4, z-1/4, -x' '-y-3/4, -x+1/4, z+1/2' 'y-1/2, x, z' '-y-1/4, x+1/2, -z-1/4' 'y, -x-1/4, -z+1/4' '-x-3/4, -z+1/4, y+1/2' 'x, -z-1/4, -y+1/4' 'x-1/2, z, y' '-x-1/4, z+1/2, -y-1/4' '-z-3/4, -y+1/4, x+1/2' '-z-1/4, y+1/2, -x-1/4' 'z, -y-1/4, -x+1/4' 'z-1/2, y, x' '-x+1/2, -y, -z+1/2' 'x+1/4, y-3/4, -z' 'x-1/4, -y-1/2, z+1/4' '-x, y-1/4, z-1/4' '-z+1/2, -x, -y+1/2' '-z, x-1/4, y-1/4' 'z+1/4, x-3/4, -y' 'z-1/4, -x-1/2, y+1/4' '-y+1/2, -z, -x+1/2' 'y-1/4, -z-1/2, x+1/4' '-y, z-1/4, x-1/4' 'y+1/4, z-3/4, -x' '-y-1/4, -x-1/4, z+1/2' 'y, x-1/2, z' '-y+1/4, x, -z-1/4' 'y+1/2, -x-3/4, -z+1/4' '-x-1/4, -z-1/4, y+1/2' 'x+1/2, -z-3/4, -y+1/4' 'x, z-1/2, y' '-x+1/4, z, -y-1/4' '-z-1/4, -y-1/4, x+1/2' '-z+1/4, y, -x-1/4' 'z+1/2, -y-3/4, -x+1/4' 'z, y-1/2, x' '-x+1/2, -y+1/2, -z' 'x+1/4, y-1/4, -z-1/2' 'x-1/4, -y, z-1/4' '-x, y+1/4, z-3/4' '-z+1/2, -x+1/2, -y' '-z, x+1/4, y-3/4' 'z+1/4, x-1/4, -y-1/2' 'z-1/4, -x, y-1/4' '-y+1/2, -z+1/2, -x' 'y-1/4, -z, x-1/4' '-y, z+1/4, x-3/4' 'y+1/4, z-1/4, -x-1/2' '-y-1/4, -x+1/4, z' 'y, x, z-1/2' '-y+1/4, x+1/2, -z-3/4' 'y+1/2, -x-1/4, -z-1/4' '-x-1/4, -z+1/4, y' 'x+1/2, -z-1/4, -y-1/4' 'x, z, y-1/2' '-x+1/4, z+1/2, -y-3/4' '-z-1/4, -y+1/4, x' '-z+1/4, y+1/2, -x-3/4' 'z+1/2, -y-1/4, -x-1/4' 'z, y, x-1/2' _cell_length_a 26.1065(9) _cell_length_b 26.1065(9) _cell_length_c 26.1065(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 17792.9(11) _cell_formula_units_Z 16 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 5152 _cell_measurement_theta_min 3.13 _cell_measurement_theta_max 27.47 _exptl_crystal_description cubic _exptl_crystal_colour coloeless _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.222 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 11696 _exptl_absorpt_coefficient_mu 3.896 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7457 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_process_details '(ABSCOR; Higashi, 1995)' _diffrn_ambient_temperature 150(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 'Rigaku R-AXIS SPIDER Image Plate diffrac= tometer' _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 6973 _diffrn_reflns_av_R_equivalents 0.0326 _diffrn_reflns_av_sigmaI/netI 0.0193 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 3.82 _diffrn_reflns_theta_max 24.99 _reflns_number_total 644 _reflns_number_gt 513 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'PROCESS-AUTO (Rigaku Corporation, 1998)' _computing_cell_refinement 'PROCESS-AUTO (Rigaku Corporation, 1998)' _computing_data_reduction 'PROCESS-AUTO (Rigaku Corporation, 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0001P)^2^+2200.0000P] 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 644 _refine_ls_number_parameters 57 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0911 _refine_ls_R_factor_gt 0.0852 _refine_ls_wR_factor_ref 0.1454 _refine_ls_wR_factor_gt 0.1436 _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_restrained_S_all 1.061 _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 Gd1 Gd 1.0000 1.0000 0.2500 0.0669(6) Uani 1 6 d S . . Mn1 Mn 1.0000 0.7500 0.2500 0.0562(11) Uani 1 6 d S . . Mn2 Mn 0.8750 0.8750 0.3750 0.090(3) Uani 1 12 d S . . C1 C 1.0092(5) 0.8745(6) 0.2527(6) 0.072(4) Uani 1 1 d . . . C2 C 1.0036(7) 0.8815(6) 0.1938(6) 0.084(5) Uani 1 1 d . . . H2A H 1.0337 0.8668 0.1761 0.101 Uiso 1 1 calc R . . H2B H 0.9725 0.8636 0.1815 0.101 Uiso 1 1 calc R . . O1 O 1.0090(4) 0.9139(4) 0.2797(4) 0.078(3) Uani 1 1 d . . . O2 O 1.0136(4) 0.8297(4) 0.2712(4) 0.075(3) Uani 1 1 d . . . O3 O 1.0000 0.9336(3) 0.1836(3) 0.074(4) Uani 1 2 d S . . O1W O 0.9579(6) 0.8750 0.3750 0.125(7) Uani 1 2 d S . . H1W H 0.9769 0.8850 0.3505 0.150 Uiso 1 1 d R . . O2W O 1.0769(10) 0.8750 0.3750 0.272(18) Uani 1 2 d S . . H2W H 1.0579 0.8849 0.3505 0.326 Uiso 1 1 d 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 Gd1 0.0669(6) 0.0669(6) 0.0669(6) -0.0239(6) -0.0239(6) 0.0239(6) Mn1 0.0562(11) 0.0562(11) 0.0562(11) -0.0116(12) 0.0116(12) 0.0116(12) Mn2 0.090(3) 0.090(3) 0.090(3) 0.000 0.000 0.000 C1 0.044(8) 0.077(9) 0.095(12) -0.025(9) -0.002(8) 0.019(7) C2 0.106(13) 0.063(10) 0.083(11) -0.017(8) -0.018(10) 0.021(10) O1 0.098(9) 0.061(6) 0.075(7) -0.022(5) -0.023(6) 0.019(6) O2 0.077(7) 0.056(6) 0.091(8) -0.007(5) 0.003(5) 0.008(5) O3 0.089(11) 0.067(6) 0.067(6) -0.023(7) -0.020(6) 0.020(6) O1W 0.080(12) 0.20(2) 0.088(14) 0.015(14) 0.000 0.000 O2W 0.20(3) 0.44(6) 0.18(3) -0.09(3) 0.000 0.000 _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 2.390(10) 70_573 ? Gd1 O1 2.390(10) 59_465 ? Gd1 O1 2.390(10) . ? Gd1 O1 2.390(10) 86_665 ? Gd1 O1 2.390(10) 80_546 ? Gd1 O1 2.390(10) 18_754 ? Gd1 O3 2.452(13) 80_546 ? Gd1 O3 2.452(13) . ? Gd1 O3 2.452(13) 59_465 ? Mn1 O2 2.182(10) 121_765 ? Mn1 O2 2.182(10) . ? Mn1 O2 2.182(10) 127_656 ? Mn1 O2 2.182(10) 7_664 ? Mn1 O2 2.182(10) 130_664 ? Mn1 O2 2.182(10) 10_656 ? Mn2 O1W 2.165(16) 10_656 ? Mn2 O1W 2.165(16) . ? Mn2 O1W 2.165(16) 33_554 ? Mn2 O1W 2.165(16) 53_554 ? Mn2 O1W 2.165(16) 30_565 ? Mn2 O1W 2.165(16) 50_664 ? C1 O1 1.246(15) . ? C1 O2 1.269(16) . ? C1 C2 1.56(2) . ? C2 O3 1.390(16) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? O3 C2 1.390(16) 18_754 ? O1W H1W 0.8500 . ? O2W H2W 0.8501 . ? 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 O1 128.3(4) 70_573 59_465 ? O1 Gd1 O1 145.2(5) 70_573 . ? O1 Gd1 O1 79.6(4) 59_465 . ? O1 Gd1 O1 79.6(4) 70_573 86_665 ? O1 Gd1 O1 145.2(5) 59_465 86_665 ? O1 Gd1 O1 85.4(6) . 86_665 ? O1 Gd1 O1 85.4(6) 70_573 80_546 ? O1 Gd1 O1 79.6(4) 59_465 80_546 ? O1 Gd1 O1 79.6(4) . 80_546 ? O1 Gd1 O1 128.3(4) 86_665 80_546 ? O1 Gd1 O1 79.6(4) 70_573 18_754 ? O1 Gd1 O1 85.4(6) 59_465 18_754 ? O1 Gd1 O1 128.3(4) . 18_754 ? O1 Gd1 O1 79.6(4) 86_665 18_754 ? O1 Gd1 O1 145.2(5) 80_546 18_754 ? O1 Gd1 O3 72.6(2) 70_573 80_546 ? O1 Gd1 O3 137.3(3) 59_465 80_546 ? O1 Gd1 O3 72.6(2) . 80_546 ? O1 Gd1 O3 64.1(2) 86_665 80_546 ? O1 Gd1 O3 64.1(2) 80_546 80_546 ? O1 Gd1 O3 137.3(3) 18_754 80_546 ? O1 Gd1 O3 137.3(3) 70_573 . ? O1 Gd1 O3 72.6(2) 59_465 . ? O1 Gd1 O3 64.1(2) . . ? O1 Gd1 O3 72.6(2) 86_665 . ? O1 Gd1 O3 137.3(3) 80_546 . ? O1 Gd1 O3 64.1(2) 18_754 . ? O3 Gd1 O3 120.000(1) 80_546 . ? O1 Gd1 O3 64.2(2) 70_573 59_465 ? O1 Gd1 O3 64.2(2) 59_465 59_465 ? O1 Gd1 O3 137.3(3) . 59_465 ? O1 Gd1 O3 137.3(3) 86_665 59_465 ? O1 Gd1 O3 72.6(2) 80_546 59_465 ? O1 Gd1 O3 72.6(2) 18_754 59_465 ? O3 Gd1 O3 120.0 80_546 59_465 ? O3 Gd1 O3 120.000(1) . 59_465 ? O2 Mn1 O2 180.0(5) 121_765 . ? O2 Mn1 O2 87.4(4) 121_765 127_656 ? O2 Mn1 O2 92.6(4) . 127_656 ? O2 Mn1 O2 92.6(4) 121_765 7_664 ? O2 Mn1 O2 87.4(4) . 7_664 ? O2 Mn1 O2 180.0(6) 127_656 7_664 ? O2 Mn1 O2 87.4(4) 121_765 130_664 ? O2 Mn1 O2 92.6(4) . 130_664 ? O2 Mn1 O2 87.4(4) 127_656 130_664 ? O2 Mn1 O2 92.6(4) 7_664 130_664 ? O2 Mn1 O2 92.6(4) 121_765 10_656 ? O2 Mn1 O2 87.4(4) . 10_656 ? O2 Mn1 O2 92.6(4) 127_656 10_656 ? O2 Mn1 O2 87.4(4) 7_664 10_656 ? O2 Mn1 O2 180.000(1) 130_664 10_656 ? O1W Mn2 O1W 90.000(1) 10_656 . ? O1W Mn2 O1W 180.000(5) 10_656 33_554 ? O1W Mn2 O1W 90.000(2) . 33_554 ? O1W Mn2 O1W 90.0 10_656 53_554 ? O1W Mn2 O1W 90.000(2) . 53_554 ? O1W Mn2 O1W 90.000(1) 33_554 53_554 ? O1W Mn2 O1W 90.000(1) 10_656 30_565 ? O1W Mn2 O1W 90.000(2) . 30_565 ? O1W Mn2 O1W 90.000(1) 33_554 30_565 ? O1W Mn2 O1W 180.000(5) 53_554 30_565 ? O1W Mn2 O1W 90.000(4) 10_656 50_664 ? O1W Mn2 O1W 180.0 . 50_664 ? O1W Mn2 O1W 90.000(4) 33_554 50_664 ? O1W Mn2 O1W 90.000(3) 53_554 50_664 ? O1W Mn2 O1W 90.000(4) 30_565 50_664 ? O1 C1 O2 123.2(16) . . ? O1 C1 C2 117.4(15) . . ? O2 C1 C2 119.4(13) . . ? O3 C2 C1 108.2(11) . . ? O3 C2 H2A 110.1 . . ? C1 C2 H2A 110.1 . . ? O3 C2 H2B 110.1 . . ? C1 C2 H2B 110.1 . . ? H2A C2 H2B 108.4 . . ? C1 O1 Gd1 126.5(11) . . ? C1 O2 Mn1 140.1(10) . . ? C2 O3 C2 112.4(15) . 18_754 ? C2 O3 Gd1 123.8(7) . . ? C2 O3 Gd1 123.8(7) 18_754 . ? Mn2 O1W H1W 125.7 . . ? 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 O1W H1W O1 0.85 2.16 2.999(14) 167.1 . O2W H2W O1 0.85 2.37 3.220(17) 176.8 . _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 1.370 _refine_diff_density_min -0.885 _refine_diff_density_rms 0.152 #_eof #End of Crystallographic Information File