 
data_cual50bw 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Al2 Cu0.50 Mg0.50 O2 O22' 
_chemical_formula_weight          161.88 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'O'  'O2'   0.0080   0.0060 
 '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' 
 'Al'  'Al'   0.0645   0.0514 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mg'  'Mg'   0.0486   0.0363 
 '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' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+3/4, -y+1/4, z+1/2' 
 '-x+1/4, y+1/2, -z+3/4' 
 'x+1/2, -y+3/4, -z+1/4' 
 'z, x, y' 
 'z+1/2, -x+3/4, -y+1/4' 
 '-z+3/4, -x+1/4, y+1/2' 
 '-z+1/4, x+1/2, -y+3/4' 
 'y, z, x' 
 '-y+1/4, z+1/2, -x+3/4' 
 'y+1/2, -z+3/4, -x+1/4' 
 '-y+3/4, -z+1/4, x+1/2' 
 'y+3/4, x+1/4, -z+1/2' 
 '-y, -x, -z' 
 'y+1/4, -x+1/2, z+3/4' 
 '-y+1/2, x+3/4, z+1/4' 
 'x+3/4, z+1/4, -y+1/2' 
 '-x+1/2, z+3/4, y+1/4' 
 '-x, -z, -y' 
 'x+1/4, -z+1/2, y+3/4' 
 'z+3/4, y+1/4, -x+1/2' 
 'z+1/4, -y+1/2, x+3/4' 
 '-z+1/2, y+3/4, x+1/4' 
 '-z, -y, -x' 
 'x, y+1/2, z+1/2' 
 '-x+3/4, -y+3/4, z+1' 
 '-x+1/4, y+1, -z+5/4' 
 'x+1/2, -y+5/4, -z+3/4' 
 'z, x+1/2, y+1/2' 
 'z+1/2, -x+5/4, -y+3/4' 
 '-z+3/4, -x+3/4, y+1' 
 '-z+1/4, x+1, -y+5/4' 
 'y, z+1/2, x+1/2' 
 '-y+1/4, z+1, -x+5/4' 
 'y+1/2, -z+5/4, -x+3/4' 
 '-y+3/4, -z+3/4, x+1' 
 'y+3/4, x+3/4, -z+1' 
 '-y, -x+1/2, -z+1/2' 
 'y+1/4, -x+1, z+5/4' 
 '-y+1/2, x+5/4, z+3/4' 
 'x+3/4, z+3/4, -y+1' 
 '-x+1/2, z+5/4, y+3/4' 
 '-x, -z+1/2, -y+1/2' 
 'x+1/4, -z+1, y+5/4' 
 'z+3/4, y+3/4, -x+1' 
 'z+1/4, -y+1, x+5/4' 
 '-z+1/2, y+5/4, x+3/4' 
 '-z, -y+1/2, -x+1/2' 
 'x+1/2, y, z+1/2' 
 '-x+5/4, -y+1/4, z+1' 
 '-x+3/4, y+1/2, -z+5/4' 
 'x+1, -y+3/4, -z+3/4' 
 'z+1/2, x, y+1/2' 
 'z+1, -x+3/4, -y+3/4' 
 '-z+5/4, -x+1/4, y+1' 
 '-z+3/4, x+1/2, -y+5/4' 
 'y+1/2, z, x+1/2' 
 '-y+3/4, z+1/2, -x+5/4' 
 'y+1, -z+3/4, -x+3/4' 
 '-y+5/4, -z+1/4, x+1' 
 'y+5/4, x+1/4, -z+1' 
 '-y+1/2, -x, -z+1/2' 
 'y+3/4, -x+1/2, z+5/4' 
 '-y+1, x+3/4, z+3/4' 
 'x+5/4, z+1/4, -y+1' 
 '-x+1, z+3/4, y+3/4' 
 '-x+1/2, -z, -y+1/2' 
 'x+3/4, -z+1/2, y+5/4' 
 'z+5/4, y+1/4, -x+1' 
 'z+3/4, -y+1/2, x+5/4' 
 '-z+1, y+3/4, x+3/4' 
 '-z+1/2, -y, -x+1/2' 
 'x+1/2, y+1/2, z' 
 '-x+5/4, -y+3/4, z+1/2' 
 '-x+3/4, y+1, -z+3/4' 
 'x+1, -y+5/4, -z+1/4' 
 'z+1/2, x+1/2, y' 
 'z+1, -x+5/4, -y+1/4' 
 '-z+5/4, -x+3/4, y+1/2' 
 '-z+3/4, x+1, -y+3/4' 
 'y+1/2, z+1/2, x' 
 '-y+3/4, z+1, -x+3/4' 
 'y+1, -z+5/4, -x+1/4' 
 '-y+5/4, -z+3/4, x+1/2' 
 'y+5/4, x+3/4, -z+1/2' 
 '-y+1/2, -x+1/2, -z' 
 'y+3/4, -x+1, z+3/4' 
 '-y+1, x+5/4, z+1/4' 
 'x+5/4, z+3/4, -y+1/2' 
 '-x+1, z+5/4, y+1/4' 
 '-x+1/2, -z+1/2, -y' 
 'x+3/4, -z+1, y+3/4' 
 'z+5/4, y+3/4, -x+1/2' 
 'z+3/4, -y+1, x+3/4' 
 '-z+1, y+5/4, x+1/4' 
 '-z+1/2, -y+1/2, -x' 
 '-x, -y, -z' 
 'x-3/4, y-1/4, -z-1/2' 
 'x-1/4, -y-1/2, z-3/4' 
 '-x-1/2, y-3/4, z-1/4' 
 '-z, -x, -y' 
 '-z-1/2, x-3/4, y-1/4' 
 'z-3/4, x-1/4, -y-1/2' 
 'z-1/4, -x-1/2, y-3/4' 
 '-y, -z, -x' 
 'y-1/4, -z-1/2, x-3/4' 
 '-y-1/2, z-3/4, x-1/4' 
 'y-3/4, z-1/4, -x-1/2' 
 '-y-3/4, -x-1/4, z-1/2' 
 'y, x, z' 
 '-y-1/4, x-1/2, -z-3/4' 
 'y-1/2, -x-3/4, -z-1/4' 
 '-x-3/4, -z-1/4, y-1/2' 
 'x-1/2, -z-3/4, -y-1/4' 
 'x, z, y' 
 '-x-1/4, z-1/2, -y-3/4' 
 '-z-3/4, -y-1/4, x-1/2' 
 '-z-1/4, y-1/2, -x-3/4' 
 'z-1/2, -y-3/4, -x-1/4' 
 'z, y, x' 
 '-x, -y+1/2, -z+1/2' 
 'x-3/4, y+1/4, -z' 
 'x-1/4, -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-3/4, x+1/4, -y' 
 'z-1/4, -x, y-1/4' 
 '-y, -z+1/2, -x+1/2' 
 'y-1/4, -z, x-1/4' 
 '-y-1/2, z-1/4, x+1/4' 
 'y-3/4, z+1/4, -x' 
 '-y-3/4, -x+1/4, z' 
 'y, x+1/2, z+1/2' 
 '-y-1/4, x, -z-1/4' 
 'y-1/2, -x-1/4, -z+1/4' 
 '-x-3/4, -z+1/4, y' 
 'x-1/2, -z-1/4, -y+1/4' 
 'x, z+1/2, y+1/2' 
 '-x-1/4, z, -y-1/4' 
 '-z-3/4, -y+1/4, x' 
 '-z-1/4, y, -x-1/4' 
 'z-1/2, -y-1/4, -x+1/4' 
 'z, y+1/2, x+1/2' 
 '-x+1/2, -y, -z+1/2' 
 'x-1/4, y-1/4, -z' 
 'x+1/4, -y-1/2, z-1/4' 
 '-x, y-3/4, z+1/4' 
 '-z+1/2, -x, -y+1/2' 
 '-z, x-3/4, y+1/4' 
 'z-1/4, x-1/4, -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-3/4, x+1/4' 
 'y-1/4, z-1/4, -x' 
 '-y-1/4, -x-1/4, z' 
 'y+1/2, x, z+1/2' 
 '-y+1/4, x-1/2, -z-1/4' 
 'y, -x-3/4, -z+1/4' 
 '-x-1/4, -z-1/4, y' 
 'x, -z-3/4, -y+1/4' 
 'x+1/2, z, y+1/2' 
 '-x+1/4, z-1/2, -y-1/4' 
 '-z-1/4, -y-1/4, x' 
 '-z+1/4, y-1/2, -x-1/4' 
 'z, -y-3/4, -x+1/4' 
 'z+1/2, y, x+1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x-1/4, y+1/4, -z-1/2' 
 'x+1/4, -y, z-3/4' 
 '-x, y-1/4, z-1/4' 
 '-z+1/2, -x+1/2, -y' 
 '-z, x-1/4, y-1/4' 
 'z-1/4, x+1/4, -y-1/2' 
 'z+1/4, -x, y-3/4' 
 '-y+1/2, -z+1/2, -x' 
 'y+1/4, -z, x-3/4' 
 '-y, z-1/4, x-1/4' 
 'y-1/4, z+1/4, -x-1/2' 
 '-y-1/4, -x+1/4, z-1/2' 
 'y+1/2, x+1/2, z' 
 '-y+1/4, x, -z-3/4' 
 'y, -x-1/4, -z-1/4' 
 '-x-1/4, -z+1/4, y-1/2' 
 'x, -z-1/4, -y-1/4' 
 'x+1/2, z+1/2, y' 
 '-x+1/4, z, -y-3/4' 
 '-z-1/4, -y+1/4, x-1/2' 
 '-z+1/4, y, -x-3/4' 
 'z, -y-1/4, -x-1/4' 
 'z+1/2, y+1/2, x' 
 
_cell_length_a                    8.0867(5) 
_cell_length_b                    8.0867(5) 
_cell_length_c                    8.0867(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      528.83(6) 
_cell_formula_units_Z             8 
_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           0.18 
_exptl_crystal_size_mid           0.16 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     4.067 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              660 
_exptl_absorpt_coefficient_mu     5.106 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.4600 
_exptl_absorpt_correction_T_max   0.5147 
_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   ? 
_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             2435 
_diffrn_reflns_av_R_equivalents   0.0238 
_diffrn_reflns_av_sigmaI/netI     0.0080 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          4.37 
_diffrn_reflns_theta_max          45.12 
_reflns_number_total              132 
_reflns_number_gt                 131 
_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^)+(0.0101P)^2^+0.7331P] 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      SHELXL 
_refine_ls_extinction_coef        0.0154(9) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          132 
_refine_ls_number_parameters      11 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0123 
_refine_ls_R_factor_gt            0.0123 
_refine_ls_wR_factor_ref          0.0292 
_refine_ls_wR_factor_gt           0.0291 
_refine_ls_goodness_of_fit_ref    1.106 
_refine_ls_restrained_S_all       1.106 
_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 
AlM Al 0.5000 0.5000 0.5000 0.00477(9) Uani 0.949(2) 12 d SP . . 
CuM Cu 0.5000 0.5000 0.5000 0.00477(9) Uani 0.051(2) 12 d SP . . 
MgT Mg 0.1250 0.1250 0.1250 0.00594(13) Uani 0.845(3) 24 d SP . . 
CuT Cu 0.1250 0.1250 0.1250 0.00594(13) Uani 0.155(3) 24 d SP . . 
O2 O2 0.26204(5) 0.26204(5) 0.26204(5) 0.00873(12) Uani 0.70 6 d SP . . 
O O 0.26204(5) 0.26204(5) 0.26204(5) 0.00873(12) Uani 0.30 6 d SP . . 
 
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 
AlM 0.00477(9) 0.00477(9) 0.00477(9) -0.00019(5) -0.00019(5) -0.00019(5) 
CuM 0.00477(9) 0.00477(9) 0.00477(9) -0.00019(5) -0.00019(5) -0.00019(5) 
MgT 0.00594(13) 0.00594(13) 0.00594(13) 0.000 0.000 0.000 
CuT 0.00594(13) 0.00594(13) 0.00594(13) 0.000 0.000 0.000 
O2 0.00873(12) 0.00873(12) 0.00873(12) 0.00016(9) 0.00016(9) 0.00016(9) 
O 0.00873(12) 0.00873(12) 0.00873(12) 0.00016(9) 0.00016(9) 0.00016(9) 
 
_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 
AlM O 1.9293(4) 148_665 ? 
AlM O 1.9293(4) 52_455 ? 
AlM O 1.9293(4) 171_566 ? 
AlM O 1.9293(4) 75_545 ? 
AlM O 1.9293(4) 122_656 ? 
AlM O 1.9293(4) 26_554 ? 
AlM O2 1.9293(4) 148_665 ? 
AlM O2 1.9293(4) 52_455 ? 
AlM O2 1.9293(4) 171_566 ? 
AlM O2 1.9293(4) 75_545 ? 
AlM O2 1.9293(4) 122_656 ? 
AlM O2 1.9293(4) 26_554 ? 
MgT O 1.9194(7) 76_445 ? 
MgT O 1.9194(7) 27_544 ? 
MgT O 1.9194(7) 50_454 ? 
MgT O2 1.9194(7) 76_445 ? 
MgT O2 1.9194(7) 27_544 ? 
MgT O2 1.9194(7) 50_454 ? 
MgT O2 1.9194(7) . ? 
MgT CuM 3.3526(2) 26_554 ? 
MgT CuM 3.3526(2) 52_455 ? 
MgT CuM 3.3526(2) 75_545 ? 
MgT CuM 3.3526(2) 3_545 ? 
O2 CuM 1.9292(4) 52_455 ? 
O2 AlM 1.9292(4) 26_554 ? 
O2 AlM 1.9292(4) 75_545 ? 
O2 AlM 1.9292(4) 52_455 ? 
O2 CuM 1.9292(4) 26_554 ? 
O2 CuM 1.9292(4) 75_545 ? 
 
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 
O AlM O 180.0 148_665 52_455 ? 
O AlM O 84.08(2) 148_665 171_566 ? 
O AlM O 95.92(2) 52_455 171_566 ? 
O AlM O 95.92(2) 148_665 75_545 ? 
O AlM O 84.08(2) 52_455 75_545 ? 
O AlM O 180.0 171_566 75_545 ? 
O AlM O 84.08(2) 148_665 122_656 ? 
O AlM O 95.92(2) 52_455 122_656 ? 
O AlM O 84.08(2) 171_566 122_656 ? 
O AlM O 95.92(2) 75_545 122_656 ? 
O AlM O 95.92(2) 148_665 26_554 ? 
O AlM O 84.08(2) 52_455 26_554 ? 
O AlM O 95.92(2) 171_566 26_554 ? 
O AlM O 84.08(2) 75_545 26_554 ? 
O AlM O 180.0 122_656 26_554 ? 
O AlM O2 0.00(2) 148_665 148_665 ? 
O AlM O2 180.0 52_455 148_665 ? 
O AlM O2 84.08(2) 171_566 148_665 ? 
O AlM O2 95.92(2) 75_545 148_665 ? 
O AlM O2 84.08(2) 122_656 148_665 ? 
O AlM O2 95.92(2) 26_554 148_665 ? 
O AlM O2 180.0 148_665 52_455 ? 
O AlM O2 0.00(2) 52_455 52_455 ? 
O AlM O2 95.92(2) 171_566 52_455 ? 
O AlM O2 84.08(2) 75_545 52_455 ? 
O AlM O2 95.92(2) 122_656 52_455 ? 
O AlM O2 84.08(2) 26_554 52_455 ? 
O2 AlM O2 180.0 148_665 52_455 ? 
O AlM O2 84.08(2) 148_665 171_566 ? 
O AlM O2 95.92(2) 52_455 171_566 ? 
O AlM O2 0.00(5) 171_566 171_566 ? 
O AlM O2 180.0 75_545 171_566 ? 
O AlM O2 84.08(2) 122_656 171_566 ? 
O AlM O2 95.92(2) 26_554 171_566 ? 
O2 AlM O2 84.08(2) 148_665 171_566 ? 
O2 AlM O2 95.92(2) 52_455 171_566 ? 
O AlM O2 95.92(2) 148_665 75_545 ? 
O AlM O2 84.08(2) 52_455 75_545 ? 
O AlM O2 180.0 171_566 75_545 ? 
O AlM O2 0.00(4) 75_545 75_545 ? 
O AlM O2 95.92(2) 122_656 75_545 ? 
O AlM O2 84.08(2) 26_554 75_545 ? 
O2 AlM O2 95.92(2) 148_665 75_545 ? 
O2 AlM O2 84.08(2) 52_455 75_545 ? 
O2 AlM O2 180.0 171_566 75_545 ? 
O AlM O2 84.08(2) 148_665 122_656 ? 
O AlM O2 95.92(2) 52_455 122_656 ? 
O AlM O2 84.08(2) 171_566 122_656 ? 
O AlM O2 95.92(2) 75_545 122_656 ? 
O AlM O2 0.00(2) 122_656 122_656 ? 
O AlM O2 180.0 26_554 122_656 ? 
O2 AlM O2 84.08(2) 148_665 122_656 ? 
O2 AlM O2 95.92(2) 52_455 122_656 ? 
O2 AlM O2 84.08(2) 171_566 122_656 ? 
O2 AlM O2 95.92(2) 75_545 122_656 ? 
O AlM O2 95.92(2) 148_665 26_554 ? 
O AlM O2 84.08(2) 52_455 26_554 ? 
O AlM O2 95.92(2) 171_566 26_554 ? 
O AlM O2 84.08(2) 75_545 26_554 ? 
O AlM O2 180.0 122_656 26_554 ? 
O AlM O2 0.00(4) 26_554 26_554 ? 
O2 AlM O2 95.92(2) 148_665 26_554 ? 
O2 AlM O2 84.08(2) 52_455 26_554 ? 
O2 AlM O2 95.92(2) 171_566 26_554 ? 
O2 AlM O2 84.08(2) 75_545 26_554 ? 
O2 AlM O2 180.0 122_656 26_554 ? 
O MgT O 109.5 76_445 27_544 ? 
O MgT O 109.5 76_445 50_454 ? 
O MgT O 109.5 27_544 50_454 ? 
O MgT O2 0.00(6) 76_445 76_445 ? 
O MgT O2 109.5 27_544 76_445 ? 
O MgT O2 109.5 50_454 76_445 ? 
O MgT O2 109.5 76_445 27_544 ? 
O MgT O2 0.00(6) 27_544 27_544 ? 
O MgT O2 109.5 50_454 27_544 ? 
O2 MgT O2 109.5 76_445 27_544 ? 
O MgT O2 109.5 76_445 50_454 ? 
O MgT O2 109.5 27_544 50_454 ? 
O MgT O2 0.00(4) 50_454 50_454 ? 
O2 MgT O2 109.5 76_445 50_454 ? 
O2 MgT O2 109.5 27_544 50_454 ? 
O MgT O2 109.5 76_445 . ? 
O MgT O2 109.5 27_544 . ? 
O MgT O2 109.5 50_454 . ? 
O2 MgT O2 109.5 76_445 . ? 
O2 MgT O2 109.5 27_544 . ? 
O2 MgT O2 109.5 50_454 . ? 
O MgT CuM 121.5 76_445 26_554 ? 
O MgT CuM 121.5 27_544 26_554 ? 
O MgT CuM 80.0 50_454 26_554 ? 
O2 MgT CuM 121.5 76_445 26_554 ? 
O2 MgT CuM 121.5 27_544 26_554 ? 
O2 MgT CuM 80.0 50_454 26_554 ? 
O2 MgT CuM 29.5 . 26_554 ? 
O MgT CuM 80.0 76_445 52_455 ? 
O MgT CuM 121.5 27_544 52_455 ? 
O MgT CuM 121.5 50_454 52_455 ? 
O2 MgT CuM 80.0 76_445 52_455 ? 
O2 MgT CuM 121.5 27_544 52_455 ? 
O2 MgT CuM 121.5 50_454 52_455 ? 
O2 MgT CuM 29.5 . 52_455 ? 
CuM MgT CuM 50.5 26_554 52_455 ? 
O MgT CuM 121.5 76_445 75_545 ? 
O MgT CuM 80.0 27_544 75_545 ? 
O MgT CuM 121.5 50_454 75_545 ? 
O2 MgT CuM 121.5 76_445 75_545 ? 
O2 MgT CuM 80.0 27_544 75_545 ? 
O2 MgT CuM 121.5 50_454 75_545 ? 
O2 MgT CuM 29.5 . 75_545 ? 
CuM MgT CuM 50.5 26_554 75_545 ? 
CuM MgT CuM 50.5 52_455 75_545 ? 
O MgT CuM 121.5 76_445 3_545 ? 
O MgT CuM 80.0 27_544 3_545 ? 
O MgT CuM 29.5 50_454 3_545 ? 
O2 MgT CuM 121.5 76_445 3_545 ? 
O2 MgT CuM 80.0 27_544 3_545 ? 
O2 MgT CuM 29.5 50_454 3_545 ? 
O2 MgT CuM 121.5 . 3_545 ? 
CuM MgT CuM 95.2 26_554 3_545 ? 
CuM MgT CuM 144.9 52_455 3_545 ? 
CuM MgT CuM 117.0 75_545 3_545 ? 
MgT O2 CuM 121.172(17) . 52_455 ? 
MgT O2 AlM 121.172(17) . 26_554 ? 
CuM O2 AlM 95.63(2) 52_455 26_554 ? 
MgT O2 AlM 121.172(17) . 75_545 ? 
CuM O2 AlM 95.63(2) 52_455 75_545 ? 
AlM O2 AlM 95.63(2) 26_554 75_545 ? 
MgT O2 AlM 121.172(17) . 52_455 ? 
CuM O2 AlM 0.0 52_455 52_455 ? 
AlM O2 AlM 95.63(2) 26_554 52_455 ? 
AlM O2 AlM 95.63(2) 75_545 52_455 ? 
MgT O2 CuM 121.172(17) . 26_554 ? 
CuM O2 CuM 95.63(2) 52_455 26_554 ? 
AlM O2 CuM 0.0 26_554 26_554 ? 
AlM O2 CuM 95.63(2) 75_545 26_554 ? 
AlM O2 CuM 95.63(2) 52_455 26_554 ? 
MgT O2 CuM 121.172(17) . 75_545 ? 
CuM O2 CuM 95.63(2) 52_455 75_545 ? 
AlM O2 CuM 95.63(2) 26_554 75_545 ? 
AlM O2 CuM 0.0 75_545 75_545 ? 
AlM O2 CuM 95.63(2) 52_455 75_545 ? 
CuM O2 CuM 95.63(2) 26_554 75_545 ? 
 
_diffrn_measured_fraction_theta_max    0.992 
_diffrn_reflns_theta_full              45.12 
_diffrn_measured_fraction_theta_full   0.992 
_refine_diff_density_max    0.235 
_refine_diff_density_min   -0.284 
_refine_diff_density_rms    0.050 
