 
data_shelxl 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Ba4 Cu11.23 Mg2.77 P10' 
_chemical_formula_weight          1639.95 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Mg'  'Mg'   0.0486   0.0363 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 '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' 
 'Ba'  'Ba'  -0.3244   2.2819 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    P2(1)/m
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
 '-x, -y, -z' 
 'x, -y-1/2, z' 
 
_cell_length_a                    8.2579(10) 
_cell_length_b                    4.0092(5) 
_cell_length_c                    15.2598(19) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  97.8506(17) 
_cell_angle_gamma                 90.00 
_cell_volume                      500.48(11) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     90(2) 
_cell_measurement_reflns_used     7484
_cell_measurement_theta_min       2.490
_cell_measurement_theta_max      30.612
 
_exptl_crystal_description        Block
_exptl_crystal_colour             Black
_exptl_crystal_size_max           0.03 
_exptl_crystal_size_mid           0.02 
_exptl_crystal_size_min           0.01 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     5.441 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              733 
_exptl_absorpt_coefficient_mu     20.246 
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.5818 
_exptl_absorpt_correction_T_max   0.8232 
_exptl_absorpt_process_details    'SADABS v2.03 (Bruker, 2003)' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       90(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 APEX II CCD area-detector' 
_diffrn_measurement_method        'profile data from ω scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             7484 
_diffrn_reflns_av_R_equivalents   0.0404 
_diffrn_reflns_av_sigmaI/netI     0.0361 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -5 
_diffrn_reflns_limit_k_max        5 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          2.49 
_diffrn_reflns_theta_max          30.61 
_reflns_number_total              1740 
_reflns_number_gt                 1440 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'SMART V5.625 (Bruker, 2000)'
_computing_cell_refinement        'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction         'SAINT V6.32 (Bruker, 2001)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 

_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0123P)²+0.3065P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00080(10) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          1740 
_refine_ls_number_parameters      89 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0334 
_refine_ls_R_factor_gt            0.0240 
_refine_ls_wR_factor_ref          0.0433 
_refine_ls_wR_factor_gt           0.0403 
_refine_ls_goodness_of_fit_ref    1.045 
_refine_ls_restrained_S_all       1.045 
_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 
Ba1 Ba 0.74328(4) 0.2500 0.47229(2) 0.00377(8) Uani 1 2 d S . . 
Ba2 Ba 0.82723(4) 0.2500 0.80759(2) 0.00553(8) Uani 1 2 d S . . 
Mg1 Mg 0.3466(3) 0.2500 0.87562(13) 0.0082(4) Uani 1 2 d S . . 
Cu1 Cu 0.03827(9) 0.2500 0.65019(5) 0.00509(15) Uani 1 2 d S . . 
Cu2 Cu 0.129(2) 0.2500 0.0029(8) 0.0068(7) Uani 0.616(5) 2 d SP . . 
Mg2 Mg 0.133(10) 0.2500 0.009(4) 0.0068(7) Uani 0.384(5) 2 d SP . . 
Cu3 Cu 0.52677(9) 0.2500 0.24692(5) 0.00564(15) Uani 1 2 d S . . 
Cu4 Cu 0.53704(9) 0.2500 0.64998(5) 0.00489(15) Uani 1 2 d S . . 
Cu5 Cu 0.62084(9) 0.2500 0.99459(5) 0.00597(15) Uani 1 2 d S . . 
Cu6 Cu 0.84551(9) 0.2500 0.24557(5) 0.00575(15) Uani 1 2 d S . . 
P1 P 0.08347(19) 0.2500 0.37188(10) 0.0046(3) Uani 1 2 d S . . 
P2 P 0.30186(19) 0.2500 0.70684(10) 0.0056(3) Uani 1 2 d S . . 
P3 P 0.35245(19) 0.2500 0.37273(10) 0.0043(3) Uani 1 2 d S . . 
P4 P 0.40744(19) 0.2500 0.09696(10) 0.0047(3) Uani 1 2 d S . . 
P5 P 0.88381(19) 0.2500 0.09391(10) 0.0051(3) Uani 1 2 d S . . 
 
 
_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 
Ba1 P3 3.2783(13) 3_666 ? 
Ba1 P3 3.2783(13) 3_656 ? 
Ba1 P1 3.2850(12) 3_666 ? 
Ba1 P1 3.2850(12) 3_656 ? 
Ba1 P2 3.3690(13) 3_656 ? 
Ba1 P2 3.3690(13) 3_666 ? 
Ba1 P3 3.3742(16) . ? 
Ba1 P1 3.3787(16) 1_655 ? 
Ba1 Cu1 3.3908(8) 1_655 ? 
Ba1 Cu4 3.3934(9) . ? 
Ba1 Cu4 3.4174(7) 3_656 ? 
Ba1 Cu4 3.4174(7) 3_666 ? 
Ba2 Cu1 3.1542(8) 1_655 ? 
Ba2 Cu4 3.1547(8) . ? 
Ba2 P4 3.2660(13) 3_656 ? 
Ba2 P4 3.2660(13) 3_666 ? 
Ba2 P5 3.3154(13) 3_766 ? 
Ba2 P5 3.3154(13) 3_756 ? 
Ba2 Mg2 3.42(5) 3_666 ? 
Ba2 Mg2 3.42(5) 3_656 ? 
Ba2 Cu2 3.497(10) 3_666 ? 
Ba2 Cu2 3.497(10) 3_656 ? 
Ba2 Cu5 3.5180(9) . ? 
Ba2 Cu6 3.5465(8) 3_766 ? 
Mg1 P2 2.551(3) . ? 
Mg1 Cu5 2.702(2) . ? 
Mg1 Cu5 2.8051(15) 3_667 ? 
Mg1 Cu5 2.8051(15) 3_657 ? 
Mg1 Cu2 2.823(18) 1_556 ? 
Mg1 P4 2.8435(19) 3_666 ? 
Mg1 P4 2.8435(19) 3_656 ? 
Mg1 P5 2.846(2) 3_656 ? 
Mg1 P5 2.846(2) 3_666 ? 
Mg1 Mg2 2.87(8) 1_556 ? 
Mg1 Cu3 3.0235(17) 3_656 ? 
Mg1 Cu3 3.0235(17) 3_666 ? 
Cu1 P2 2.2296(17) . ? 
Cu1 P1 2.2472(8) 3_556 ? 
Cu1 P1 2.2472(8) 3_566 ? 
Cu1 Cu6 2.6557(7) 3_666 ? 
Cu1 Cu6 2.6557(7) 3_656 ? 
Cu1 Ba2 3.1543(8) 1_455 ? 
Cu1 Ba1 3.3907(8) 1_455 ? 
Cu1 Ba1 3.4186(7) 3_656 ? 
Cu1 Ba1 3.4186(7) 3_666 ? 
Cu2 P5 2.484(7) 3_655 ? 
Cu2 P5 2.484(7) 3_665 ? 
Cu2 P4 2.541(15) . ? 
Cu2 P5 2.605(19) 1_455 ? 
Cu2 Mg1 2.823(18) 1_554 ? 
Cu2 Cu5 2.877(13) 3_666 ? 
Cu2 Cu5 2.877(13) 3_656 ? 
Cu2 Cu2 2.91(3) 3 ? 
Cu2 Cu2 2.91(3) 3_565 ? 
Cu2 Mg2 2.94(5) 3 ? 
Cu2 Mg2 2.94(5) 3_565 ? 
Cu2 Ba2 3.497(10) 3_666 ? 
Mg2 P4 2.47(7) . ? 
Mg2 P5 2.54(4) 3_655 ? 
Mg2 P5 2.54(4) 3_665 ? 
Mg2 P5 2.58(9) 1_455 ? 
Mg2 Cu5 2.86(6) 3_666 ? 
Mg2 Cu5 2.86(6) 3_656 ? 
Mg2 Mg1 2.87(8) 1_554 ? 
Mg2 Cu2 2.94(5) 3 ? 
Mg2 Cu2 2.94(5) 3_565 ? 
Mg2 Mg2 2.96(12) 3 ? 
Mg2 Mg2 2.96(12) 3_565 ? 
Mg2 Ba2 3.42(5) 3_666 ? 
Cu3 P4 2.3646(16) . ? 
Cu3 P2 2.4993(11) 3_666 ? 
Cu3 P2 2.4993(11) 3_656 ? 
Cu3 P3 2.5521(17) . ? 
Cu3 Cu6 2.6350(11) . ? 
Cu3 Cu4 2.6454(7) 3_666 ? 
Cu3 Cu4 2.6454(7) 3_656 ? 
Cu3 Mg1 3.0235(17) 3_656 ? 
Cu3 Mg1 3.0235(17) 3_666 ? 
Cu3 Ba2 3.5485(7) 3_656 ? 
Cu3 Ba2 3.5485(7) 3_666 ? 
Cu4 P2 2.2327(18) . ? 
Cu4 P3 2.2490(8) 3_666 ? 
Cu4 P3 2.2490(8) 3_656 ? 
Cu4 Cu3 2.6453(7) 3_666 ? 
Cu4 Cu3 2.6453(7) 3_656 ? 
Cu4 Ba1 3.4174(7) 3_656 ? 
Cu4 Ba1 3.4174(7) 3_666 ? 
Cu5 P4 2.4363(10) 3_656 ? 
Cu5 P4 2.4363(10) 3_666 ? 
Cu5 P5 2.4726(17) 1_556 ? 
Cu5 P4 2.5096(17) 1_556 ? 
Cu5 Mg1 2.8050(15) 3_667 ? 
Cu5 Mg1 2.8050(15) 3_657 ? 
Cu5 Cu5 2.8493(11) 3_657 ? 
Cu5 Cu5 2.8493(11) 3_667 ? 
Cu5 Mg2 2.86(6) 3_666 ? 
Cu5 Mg2 2.86(6) 3_656 ? 
Cu5 Cu2 2.877(14) 3_666 ? 
Cu6 P5 2.3782(17) . ? 
Cu6 P2 2.5037(11) 3_656 ? 
Cu6 P2 2.5037(11) 3_666 ? 
Cu6 P1 2.5577(17) 1_655 ? 
Cu6 Cu1 2.6557(7) 3_666 ? 
Cu6 Cu1 2.6557(7) 3_656 ? 
Cu6 Mg1 3.0257(16) 3_656 ? 
Cu6 Mg1 3.0257(16) 3_666 ? 
Cu6 Ba2 3.5465(7) 3_766 ? 
Cu6 Ba2 3.5465(8) 3_756 ? 
P1 P3 2.219(2) . ? 
P1 Cu1 2.2472(8) 3_556 ? 
P1 Cu1 2.2472(8) 3_566 ? 
P1 Cu6 2.5577(17) 1_455 ? 
P1 Ba1 3.2849(12) 3_666 ? 
P1 Ba1 3.2849(12) 3_656 ? 
P1 Ba1 3.3787(16) 1_455 ? 
P1 Ba2 3.5516(13) 3_656 ? 
P1 Ba2 3.5516(13) 3_666 ? 
P2 Cu3 2.4992(11) 3_666 ? 
P2 Cu3 2.4992(11) 3_656 ? 
P2 Cu6 2.5037(11) 3_656 ? 
P2 Cu6 2.5037(11) 3_666 ? 
P2 Ba1 3.3691(13) 3_656 ? 
P2 Ba1 3.3691(13) 3_666 ? 
P3 Cu4 2.2489(8) 3_666 ? 
P3 Cu4 2.2489(8) 3_656 ? 
P3 Ba1 3.2783(13) 3_666 ? 
P3 Ba1 3.2783(13) 3_656 ? 
P3 Ba2 3.5603(13) 3_656 ? 
P3 Ba2 3.5603(13) 3_666 ? 
P4 Cu5 2.4363(10) 3_656 ? 
P4 Cu5 2.4363(10) 3_666 ? 
P4 Cu5 2.5096(17) 1_554 ? 
P4 Mg1 2.8435(19) 3_666 ? 
P4 Mg1 2.8435(19) 3_656 ? 
P4 Ba2 3.2660(13) 3_656 ? 
P4 Ba2 3.2660(13) 3_666 ? 
P5 Cu5 2.4726(17) 1_554 ? 
P5 Cu2 2.484(7) 3_655 ? 
P5 Cu2 2.484(7) 3_665 ? 
P5 Mg2 2.54(4) 3_655 ? 
P5 Mg2 2.54(4) 3_665 ? 
P5 Mg2 2.57(9) 1_655 ? 
P5 Cu2 2.605(19) 1_655 ? 
P5 Mg1 2.846(2) 3_656 ? 
P5 Mg1 2.846(2) 3_666 ? 
P5 Ba2 3.3154(13) 3_766 ? 
P5 Ba2 3.3154(13) 3_756 ? 
 
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 
P3 Ba1 P3 75.39(3) 3_666 3_656 ? 
P3 Ba1 P1 39.53(4) 3_666 3_666 ? 
P3 Ba1 P1 88.57(3) 3_656 3_666 ? 
P3 Ba1 P1 88.57(3) 3_666 3_656 ? 
P3 Ba1 P1 39.53(4) 3_656 3_656 ? 
P1 Ba1 P1 75.21(3) 3_666 3_656 ? 
P3 Ba1 P2 159.76(4) 3_666 3_656 ? 
P3 Ba1 P2 102.16(3) 3_656 3_656 ? 
P1 Ba1 P2 159.95(4) 3_666 3_656 ? 
P1 Ba1 P2 102.31(3) 3_656 3_656 ? 
P3 Ba1 P2 102.16(3) 3_666 3_666 ? 
P3 Ba1 P2 159.76(4) 3_656 3_666 ? 
P1 Ba1 P2 102.31(3) 3_666 3_666 ? 
P1 Ba1 P2 159.95(4) 3_656 3_666 ? 
P2 Ba1 P2 73.03(3) 3_656 3_666 ? 
P3 Ba1 P3 90.85(3) 3_666 . ? 
P3 Ba1 P3 90.85(3) 3_656 . ? 
P1 Ba1 P3 128.40(3) 3_666 . ? 
P1 Ba1 P3 128.40(3) 3_656 . ? 
P2 Ba1 P3 69.00(3) 3_656 . ? 
P2 Ba1 P3 69.00(3) 3_666 . ? 
P3 Ba1 P1 128.65(3) 3_666 1_655 ? 
P3 Ba1 P1 128.65(3) 3_656 1_655 ? 
P1 Ba1 P1 91.23(3) 3_666 1_655 ? 
P1 Ba1 P1 91.23(3) 3_656 1_655 ? 
P2 Ba1 P1 68.82(3) 3_656 1_655 ? 
P2 Ba1 P1 68.82(3) 3_666 1_655 ? 
P3 Ba1 P1 126.82(4) . 1_655 ? 
P3 Ba1 Cu1 68.90(3) 3_666 1_655 ? 
P3 Ba1 Cu1 68.90(3) 3_656 1_655 ? 
P1 Ba1 Cu1 39.302(19) 3_666 1_655 ? 
P1 Ba1 Cu1 39.302(19) 3_656 1_655 ? 
P2 Ba1 Cu1 129.59(3) 3_656 1_655 ? 
P2 Ba1 Cu1 129.59(3) 3_666 1_655 ? 
P3 Ba1 Cu1 154.01(3) . 1_655 ? 
P1 Ba1 Cu1 79.17(3) 1_655 1_655 ? 
P3 Ba1 Cu4 39.35(2) 3_666 . ? 
P3 Ba1 Cu4 39.352(19) 3_656 . ? 
P1 Ba1 Cu4 68.78(3) 3_666 . ? 
P1 Ba1 Cu4 68.78(3) 3_656 . ? 
P2 Ba1 Cu4 129.52(3) 3_656 . ? 
P2 Ba1 Cu4 129.52(3) 3_666 . ? 
P3 Ba1 Cu4 78.82(3) . . ? 
P1 Ba1 Cu4 154.36(3) 1_655 . ? 
Cu1 Ba1 Cu4 75.19(2) 1_655 . ? 
P3 Ba1 Cu4 122.71(3) 3_666 3_656 ? 
P3 Ba1 Cu4 79.81(3) 3_656 3_656 ? 
P1 Ba1 Cu4 161.58(3) 3_666 3_656 ? 
P1 Ba1 Cu4 103.46(2) 3_656 3_656 ? 
P2 Ba1 Cu4 38.41(3) 3_656 3_656 ? 
P2 Ba1 Cu4 85.09(2) 3_666 3_656 ? 
P3 Ba1 Cu4 38.669(14) . 3_656 ? 
P1 Ba1 Cu4 107.19(3) 1_655 3_656 ? 
Cu1 Ba1 Cu4 142.760(10) 1_655 3_656 ? 
Cu4 Ba1 Cu4 93.428(19) . 3_656 ? 
P3 Ba1 Cu4 79.81(3) 3_666 3_666 ? 
P3 Ba1 Cu4 122.71(3) 3_656 3_666 ? 
P1 Ba1 Cu4 103.46(2) 3_666 3_666 ? 
P1 Ba1 Cu4 161.58(3) 3_656 3_666 ? 
P2 Ba1 Cu4 85.09(2) 3_656 3_666 ? 
P2 Ba1 Cu4 38.41(3) 3_666 3_666 ? 
P3 Ba1 Cu4 38.669(13) . 3_666 ? 
P1 Ba1 Cu4 107.19(3) 1_655 3_666 ? 
Cu1 Ba1 Cu4 142.760(10) 1_655 3_666 ? 
Cu4 Ba1 Cu4 93.428(18) . 3_666 ? 
Cu4 Ba1 Cu4 71.831(18) 3_656 3_666 ? 
Cu1 Ba2 Cu4 81.99(2) 1_655 . ? 
Cu1 Ba2 P4 139.71(2) 1_655 3_656 ? 
Cu4 Ba2 P4 84.54(3) . 3_656 ? 
Cu1 Ba2 P4 139.71(2) 1_655 3_666 ? 
Cu4 Ba2 P4 84.54(3) . 3_666 ? 
P4 Ba2 P4 75.73(4) 3_656 3_666 ? 
Cu1 Ba2 P5 84.66(3) 1_655 3_766 ? 
Cu4 Ba2 P5 140.387(19) . 3_766 ? 
P4 Ba2 P5 127.09(4) 3_656 3_766 ? 
P4 Ba2 P5 82.00(3) 3_666 3_766 ? 
Cu1 Ba2 P5 84.66(3) 1_655 3_756 ? 
Cu4 Ba2 P5 140.387(19) . 3_756 ? 
P4 Ba2 P5 82.00(3) 3_656 3_756 ? 
P4 Ba2 P5 127.09(4) 3_666 3_756 ? 
P5 Ba2 P5 74.40(3) 3_766 3_756 ? 
Cu1 Ba2 Mg2 128.4(13) 1_655 3_666 ? 
Cu4 Ba2 Mg2 126.9(12) . 3_666 ? 
P4 Ba2 Mg2 89.5(11) 3_656 3_666 ? 
P4 Ba2 Mg2 43.2(13) 3_666 3_666 ? 
P5 Ba2 Mg2 44.9(14) 3_766 3_666 ? 
P5 Ba2 Mg2 90.1(10) 3_756 3_666 ? 
Cu1 Ba2 Mg2 128.4(13) 1_655 3_656 ? 
Cu4 Ba2 Mg2 126.9(12) . 3_656 ? 
P4 Ba2 Mg2 43.2(13) 3_656 3_656 ? 
P4 Ba2 Mg2 89.5(11) 3_666 3_656 ? 
P5 Ba2 Mg2 90.1(10) 3_766 3_656 ? 
P5 Ba2 Mg2 44.9(14) 3_756 3_656 ? 
Mg2 Ba2 Mg2 71.9(12) 3_666 3_656 ? 
Cu1 Ba2 Cu2 128.6(3) 1_655 3_666 ? 
Cu4 Ba2 Cu2 127.8(2) . 3_666 ? 
P4 Ba2 Cu2 89.1(2) 3_656 3_666 ? 
P4 Ba2 Cu2 44.0(3) 3_666 3_666 ? 
P5 Ba2 Cu2 44.9(3) 3_766 3_666 ? 
P5 Ba2 Cu2 89.1(2) 3_756 3_666 ? 
Mg2 Ba2 Cu2 1.0(9) 3_666 3_666 ? 
Mg2 Ba2 Cu2 70.9(5) 3_656 3_666 ? 
Cu1 Ba2 Cu2 128.6(3) 1_655 3_656 ? 
Cu4 Ba2 Cu2 127.8(3) . 3_656 ? 
P4 Ba2 Cu2 44.0(3) 3_656 3_656 ? 
P4 Ba2 Cu2 89.1(2) 3_666 3_656 ? 
P5 Ba2 Cu2 89.1(2) 3_766 3_656 ? 
P5 Ba2 Cu2 44.9(3) 3_756 3_656 ? 
Mg2 Ba2 Cu2 70.9(5) 3_666 3_656 ? 
Mg2 Ba2 Cu2 1.0(8) 3_656 3_656 ? 
Cu2 Ba2 Cu2 70.0(2) 3_666 3_656 ? 
Cu1 Ba2 Cu5 175.50(2) 1_655 . ? 
Cu4 Ba2 Cu5 102.51(2) . . ? 
P4 Ba2 Cu5 41.89(2) 3_656 . ? 
P4 Ba2 Cu5 41.89(2) 3_666 . ? 
P5 Ba2 Cu5 91.76(3) 3_766 . ? 
P5 Ba2 Cu5 91.76(3) 3_756 . ? 
Mg2 Ba2 Cu5 48.7(13) 3_666 . ? 
Mg2 Ba2 Cu5 48.7(12) 3_656 . ? 
Cu2 Ba2 Cu5 48.4(3) 3_666 . ? 
Cu2 Ba2 Cu5 48.4(3) 3_656 . ? 
Cu1 Ba2 Cu6 46.239(14) 1_655 3_766 ? 
Cu4 Ba2 Cu6 110.417(19) . 3_766 ? 
P4 Ba2 Cu6 165.02(3) 3_656 3_766 ? 
P4 Ba2 Cu6 105.79(2) 3_666 3_766 ? 
P5 Ba2 Cu6 40.38(3) 3_766 3_766 ? 
P5 Ba2 Cu6 85.51(3) 3_756 3_766 ? 
Mg2 Ba2 Cu6 82.2(13) 3_666 3_766 ? 
Mg2 Ba2 Cu6 121.9(13) 3_656 3_766 ? 
Cu2 Ba2 Cu6 82.5(3) 3_666 3_766 ? 
Cu2 Ba2 Cu6 121.1(3) 3_656 3_766 ? 
Cu5 Ba2 Cu6 130.861(15) . 3_766 ? 
P2 Mg1 Cu5 132.14(10) . . ? 
P2 Mg1 Cu5 134.38(3) . 3_667 ? 
Cu5 Mg1 Cu5 62.28(4) . 3_667 ? 
P2 Mg1 Cu5 134.38(3) . 3_657 ? 
Cu5 Mg1 Cu5 62.28(4) . 3_657 ? 
Cu5 Mg1 Cu5 91.23(6) 3_667 3_657 ? 
P2 Mg1 Cu2 132.6(3) . 1_556 ? 
Cu5 Mg1 Cu2 95.3(3) . 1_556 ? 
Cu5 Mg1 Cu2 61.49(17) 3_667 1_556 ? 
Cu5 Mg1 Cu2 61.49(17) 3_657 1_556 ? 
P2 Mg1 P4 98.67(7) . 3_666 ? 
Cu5 Mg1 P4 52.05(4) . 3_666 ? 
Cu5 Mg1 P4 52.75(4) 3_667 3_666 ? 
Cu5 Mg1 P4 113.72(8) 3_657 3_666 ? 
Cu2 Mg1 P4 114.11(19) 1_556 3_666 ? 
P2 Mg1 P4 98.67(7) . 3_656 ? 
Cu5 Mg1 P4 52.05(4) . 3_656 ? 
Cu5 Mg1 P4 113.72(8) 3_667 3_656 ? 
Cu5 Mg1 P4 52.75(4) 3_657 3_656 ? 
Cu2 Mg1 P4 114.11(19) 1_556 3_656 ? 
P4 Mg1 P4 89.66(8) 3_666 3_656 ? 
P2 Mg1 P5 99.03(7) . 3_656 ? 
Cu5 Mg1 P5 114.08(6) . 3_656 ? 
Cu5 Mg1 P5 112.94(8) 3_667 3_656 ? 
Cu5 Mg1 P5 51.89(4) 3_657 3_656 ? 
Cu2 Mg1 P5 51.98(14) 1_556 3_656 ? 
P4 Mg1 P5 162.30(9) 3_666 3_656 ? 
P4 Mg1 P5 87.68(4) 3_656 3_656 ? 
P2 Mg1 P5 99.03(7) . 3_666 ? 
Cu5 Mg1 P5 114.08(6) . 3_666 ? 
Cu5 Mg1 P5 51.89(4) 3_667 3_666 ? 
Cu5 Mg1 P5 112.94(8) 3_657 3_666 ? 
Cu2 Mg1 P5 51.98(13) 1_556 3_666 ? 
P4 Mg1 P5 87.68(4) 3_666 3_666 ? 
P4 Mg1 P5 162.30(9) 3_656 3_666 ? 
P5 Mg1 P5 89.57(8) 3_656 3_666 ? 
P2 Mg1 Mg2 134.4(13) . 1_556 ? 
Cu5 Mg1 Mg2 93.5(13) . 1_556 ? 
Cu5 Mg1 Mg2 60.5(7) 3_667 1_556 ? 
Cu5 Mg1 Mg2 60.5(7) 3_657 1_556 ? 
Cu2 Mg1 Mg2 1.8(16) 1_556 1_556 ? 
P4 Mg1 Mg2 113.0(8) 3_666 1_556 ? 
P4 Mg1 Mg2 113.0(8) 3_656 1_556 ? 
P5 Mg1 Mg2 52.8(6) 3_656 1_556 ? 
P5 Mg1 Mg2 52.8(6) 3_666 1_556 ? 
P2 Mg1 Cu3 52.44(4) . 3_656 ? 
Cu5 Mg1 Cu3 94.98(6) . 3_656 ? 
Cu5 Mg1 Cu3 154.51(9) 3_667 3_656 ? 
Cu5 Mg1 Cu3 87.42(3) 3_657 3_656 ? 
Cu2 Mg1 Cu3 137.09(8) 1_556 3_656 ? 
P4 Mg1 Cu3 104.96(8) 3_666 3_656 ? 
P4 Mg1 Cu3 47.41(4) 3_656 3_656 ? 
P5 Mg1 Cu3 85.95(3) 3_656 3_656 ? 
P5 Mg1 Cu3 149.71(8) 3_666 3_656 ? 
Mg2 Mg1 Cu3 137.5(3) 1_556 3_656 ? 
P2 Mg1 Cu3 52.44(4) . 3_666 ? 
Cu5 Mg1 Cu3 94.98(6) . 3_666 ? 
Cu5 Mg1 Cu3 87.42(3) 3_667 3_666 ? 
Cu5 Mg1 Cu3 154.51(9) 3_657 3_666 ? 
Cu2 Mg1 Cu3 137.09(7) 1_556 3_666 ? 
P4 Mg1 Cu3 47.41(4) 3_666 3_666 ? 
P4 Mg1 Cu3 104.96(8) 3_656 3_666 ? 
P5 Mg1 Cu3 149.71(8) 3_656 3_666 ? 
P5 Mg1 Cu3 85.95(3) 3_666 3_666 ? 
Mg2 Mg1 Cu3 137.5(3) 1_556 3_666 ? 
Cu3 Mg1 Cu3 83.06(6) 3_656 3_666 ? 
P2 Cu1 P1 116.82(4) . 3_556 ? 
P2 Cu1 P1 116.82(4) . 3_566 ? 
P1 Cu1 P1 126.26(8) 3_556 3_566 ? 
P2 Cu1 Cu6 60.92(3) . 3_666 ? 
P1 Cu1 Cu6 151.73(5) 3_556 3_666 ? 
P1 Cu1 Cu6 62.23(4) 3_566 3_666 ? 
P2 Cu1 Cu6 60.92(3) . 3_656 ? 
P1 Cu1 Cu6 62.23(4) 3_556 3_656 ? 
P1 Cu1 Cu6 151.73(5) 3_566 3_656 ? 
Cu6 Cu1 Cu6 98.02(3) 3_666 3_656 ? 
P2 Cu1 Ba2 108.45(5) . 1_455 ? 
P1 Cu1 Ba2 80.31(4) 3_556 1_455 ? 
P1 Cu1 Ba2 80.31(4) 3_566 1_455 ? 
Cu6 Cu1 Ba2 74.69(2) 3_666 1_455 ? 
Cu6 Cu1 Ba2 74.69(2) 3_656 1_455 ? 
P2 Cu1 Ba1 150.11(5) . 1_455 ? 
P1 Cu1 Ba1 67.81(4) 3_556 1_455 ? 
P1 Cu1 Ba1 67.81(4) 3_566 1_455 ? 
Cu6 Cu1 Ba1 129.857(18) 3_666 1_455 ? 
Cu6 Cu1 Ba1 129.857(18) 3_656 1_455 ? 
Ba2 Cu1 Ba1 101.44(2) 1_455 1_455 ? 
P2 Cu1 Ba1 69.63(4) . 3_656 ? 
P1 Cu1 Ba1 69.74(4) 3_556 3_656 ? 
P1 Cu1 Ba1 134.41(5) 3_566 3_656 ? 
Cu6 Cu1 Ba1 126.55(3) 3_666 3_656 ? 
Cu6 Cu1 Ba1 73.16(2) 3_656 3_656 ? 
Ba2 Cu1 Ba1 143.513(10) 1_455 3_656 ? 
Ba1 Cu1 Ba1 86.407(19) 1_455 3_656 ? 
P2 Cu1 Ba1 69.63(4) . 3_666 ? 
P1 Cu1 Ba1 134.41(5) 3_556 3_666 ? 
P1 Cu1 Ba1 69.74(4) 3_566 3_666 ? 
Cu6 Cu1 Ba1 73.16(2) 3_666 3_666 ? 
Cu6 Cu1 Ba1 126.55(3) 3_656 3_666 ? 
Ba2 Cu1 Ba1 143.513(10) 1_455 3_666 ? 
Ba1 Cu1 Ba1 86.407(18) 1_455 3_666 ? 
Ba1 Cu1 Ba1 71.801(18) 3_656 3_666 ? 
P5 Cu2 P5 107.6(5) 3_655 3_665 ? 
P5 Cu2 P4 107.3(5) 3_655 . ? 
P5 Cu2 P4 107.3(5) 3_665 . ? 
P5 Cu2 P5 110.2(5) 3_655 1_455 ? 
P5 Cu2 P5 110.2(5) 3_665 1_455 ? 
P4 Cu2 P5 114.1(5) . 1_455 ? 
P5 Cu2 Mg1 64.5(3) 3_655 1_554 ? 
P5 Cu2 Mg1 64.5(3) 3_665 1_554 ? 
P4 Cu2 Mg1 77.0(5) . 1_554 ? 
P5 Cu2 Mg1 168.9(5) 1_455 1_554 ? 
P5 Cu2 Cu5 122.8(7) 3_655 3_666 ? 
P5 Cu2 Cu5 54.3(2) 3_665 3_666 ? 
P4 Cu2 Cu5 53.0(3) . 3_666 ? 
P5 Cu2 Cu5 127.0(3) 1_455 3_666 ? 
Mg1 Cu2 Cu5 59.0(3) 1_554 3_666 ? 
P5 Cu2 Cu5 54.3(2) 3_655 3_656 ? 
P5 Cu2 Cu5 122.8(7) 3_665 3_656 ? 
P4 Cu2 Cu5 53.0(3) . 3_656 ? 
P5 Cu2 Cu5 127.0(3) 1_455 3_656 ? 
Mg1 Cu2 Cu5 59.0(3) 1_554 3_656 ? 
Cu5 Cu2 Cu5 88.3(5) 3_666 3_656 ? 
P5 Cu2 Cu2 57.0(2) 3_655 3 ? 
P5 Cu2 Cu2 124.5(7) 3_665 3 ? 
P4 Cu2 Cu2 128.2(4) . 3 ? 
P5 Cu2 Cu2 53.1(6) 1_455 3 ? 
Mg1 Cu2 Cu2 120.7(6) 1_554 3 ? 
Cu5 Cu2 Cu2 178.8(7) 3_666 3 ? 
Cu5 Cu2 Cu2 92.4(2) 3_656 3 ? 
P5 Cu2 Cu2 124.5(7) 3_655 3_565 ? 
P5 Cu2 Cu2 57.0(2) 3_665 3_565 ? 
P4 Cu2 Cu2 128.2(4) . 3_565 ? 
P5 Cu2 Cu2 53.1(6) 1_455 3_565 ? 
Mg1 Cu2 Cu2 120.7(6) 1_554 3_565 ? 
Cu5 Cu2 Cu2 92.4(2) 3_666 3_565 ? 
Cu5 Cu2 Cu2 178.8(7) 3_656 3_565 ? 
Cu2 Cu2 Cu2 86.9(10) 3 3_565 ? 
P5 Cu2 Mg2 56.0(14) 3_655 3 ? 
P5 Cu2 Mg2 122.8(5) 3_665 3 ? 
P4 Cu2 Mg2 129.7(8) . 3 ? 
P5 Cu2 Mg2 54.2(10) 1_455 3 ? 
Mg1 Cu2 Mg2 119.3(11) 1_554 3 ? 
Cu5 Cu2 Mg2 176.9(6) 3_666 3 ? 
Cu5 Cu2 Mg2 92.7(11) 3_656 3 ? 
Cu2 Cu2 Mg2 2.0(13) 3 3 ? 
Cu2 Cu2 Mg2 86.5(4) 3_565 3 ? 
P5 Cu2 Mg2 122.8(5) 3_655 3_565 ? 
P5 Cu2 Mg2 56.0(14) 3_665 3_565 ? 
P4 Cu2 Mg2 129.7(8) . 3_565 ? 
P5 Cu2 Mg2 54.2(10) 1_455 3_565 ? 
Mg1 Cu2 Mg2 119.3(11) 1_554 3_565 ? 
Cu5 Cu2 Mg2 92.7(11) 3_666 3_565 ? 
Cu5 Cu2 Mg2 176.9(6) 3_656 3_565 ? 
Cu2 Cu2 Mg2 86.5(4) 3 3_565 ? 
Cu2 Cu2 Mg2 2.0(13) 3_565 3_565 ? 
Mg2 Cu2 Mg2 86.1(18) 3 3_565 ? 
P5 Cu2 Ba2 161.0(3) 3_655 3_666 ? 
P5 Cu2 Ba2 91.17(11) 3_665 3_666 ? 
P4 Cu2 Ba2 63.2(2) . 3_666 ? 
P5 Cu2 Ba2 63.9(3) 1_455 3_666 ? 
Mg1 Cu2 Ba2 124.4(4) 1_554 3_666 ? 
Cu5 Cu2 Ba2 66.18(17) 3_666 3_666 ? 
Cu5 Cu2 Ba2 113.3(4) 3_656 3_666 ? 
Cu2 Cu2 Ba2 114.4(8) 3 3_666 ? 
Cu2 Cu2 Ba2 67.9(4) 3_565 3_666 ? 
Mg2 Cu2 Ba2 115.9(8) 3 3_666 ? 
Mg2 Cu2 Ba2 69.8(9) 3_565 3_666 ? 
P4 Mg2 P5 108(2) . 3_655 ? 
P4 Mg2 P5 108(2) . 3_665 ? 
P5 Mg2 P5 104(2) 3_655 3_665 ? 
P4 Mg2 P5 118(2) . 1_455 ? 
P5 Mg2 P5 109(2) 3_655 1_455 ? 
P5 Mg2 P5 109(2) 3_665 1_455 ? 
P4 Mg2 Cu5 53.8(14) . 3_666 ? 
P5 Mg2 Cu5 121(3) 3_655 3_666 ? 
P5 Mg2 Cu5 54.1(10) 3_665 3_666 ? 
P5 Mg2 Cu5 129.0(14) 1_455 3_666 ? 
P4 Mg2 Cu5 53.8(14) . 3_656 ? 
P5 Mg2 Cu5 54.1(10) 3_655 3_656 ? 
P5 Mg2 Cu5 121(3) 3_665 3_656 ? 
P5 Mg2 Cu5 129.0(14) 1_455 3_656 ? 
Cu5 Mg2 Cu5 89(2) 3_666 3_656 ? 
P4 Mg2 Mg1 77(2) . 1_554 ? 
P5 Mg2 Mg1 63.0(15) 3_655 1_554 ? 
P5 Mg2 Mg1 63.0(15) 3_665 1_554 ? 
P5 Mg2 Mg1 165(3) 1_455 1_554 ? 
Cu5 Mg2 Mg1 58.6(15) 3_666 1_554 ? 
Cu5 Mg2 Mg1 58.6(15) 3_656 1_554 ? 
P4 Mg2 Cu2 130.4(11) . 3 ? 
P5 Mg2 Cu2 56.2(10) 3_655 3 ? 
P5 Mg2 Cu2 121(2) 3_665 3 ? 
P5 Mg2 Cu2 53.1(12) 1_455 3 ? 
Cu5 Mg2 Cu2 175(2) 3_666 3 ? 
Cu5 Mg2 Cu2 92.2(3) 3_656 3 ? 
Mg1 Mg2 Cu2 118.2(12) 1_554 3 ? 
P4 Mg2 Cu2 130.4(11) . 3_565 ? 
P5 Mg2 Cu2 121(2) 3_655 3_565 ? 
P5 Mg2 Cu2 56.2(10) 3_665 3_565 ? 
P5 Mg2 Cu2 53.1(12) 1_455 3_565 ? 
Cu5 Mg2 Cu2 92.2(3) 3_666 3_565 ? 
Cu5 Mg2 Cu2 175(2) 3_656 3_565 ? 
Mg1 Mg2 Cu2 118.2(12) 1_554 3_565 ? 
Cu2 Mg2 Cu2 86.1(17) 3 3_565 ? 
P4 Mg2 Mg2 132(2) . 3 ? 
P5 Mg2 Mg2 55.1(11) 3_655 3 ? 
P5 Mg2 Mg2 120(3) 3_665 3 ? 
P5 Mg2 Mg2 54(3) 1_455 3 ? 
Cu5 Mg2 Mg2 173(3) 3_666 3 ? 
Cu5 Mg2 Mg2 92.5(11) 3_656 3 ? 
Mg1 Mg2 Mg2 117(3) 1_554 3 ? 
Cu2 Mg2 Mg2 1.9(13) 3 3 ? 
Cu2 Mg2 Mg2 86(3) 3_565 3 ? 
P4 Mg2 Mg2 132(2) . 3_565 ? 
P5 Mg2 Mg2 120(3) 3_655 3_565 ? 
P5 Mg2 Mg2 55.1(11) 3_665 3_565 ? 
P5 Mg2 Mg2 54(3) 1_455 3_565 ? 
Cu5 Mg2 Mg2 92.5(11) 3_666 3_565 ? 
Cu5 Mg2 Mg2 173(3) 3_656 3_565 ? 
Mg1 Mg2 Mg2 117(3) 1_554 3_565 ? 
Cu2 Mg2 Mg2 86(3) 3 3_565 ? 
Cu2 Mg2 Mg2 1.9(13) 3_565 3_565 ? 
Mg2 Mg2 Mg2 85(4) 3 3_565 ? 
P4 Mg2 Ba2 65.1(11) . 3_666 ? 
P5 Mg2 Ba2 163.9(16) 3_655 3_666 ? 
P5 Mg2 Ba2 92.0(5) 3_665 3_666 ? 
P5 Mg2 Ba2 65.5(13) 1_455 3_666 ? 
Cu5 Mg2 Ba2 67.5(8) 3_666 3_666 ? 
Cu5 Mg2 Ba2 116.1(19) 3_656 3_666 ? 
Mg1 Mg2 Ba2 126(2) 1_554 3_666 ? 
Cu2 Mg2 Ba2 116(2) 3 3_666 ? 
Cu2 Mg2 Ba2 68.8(10) 3_565 3_666 ? 
Mg2 Mg2 Ba2 118(4) 3 3_666 ? 
Mg2 Mg2 Ba2 70.7(17) 3_565 3_666 ? 
P4 Cu3 P2 114.73(4) . 3_666 ? 
P4 Cu3 P2 114.73(4) . 3_656 ? 
P2 Cu3 P2 106.66(6) 3_666 3_656 ? 
P4 Cu3 P3 121.64(6) . . ? 
P2 Cu3 P3 98.24(5) 3_666 . ? 
P2 Cu3 P3 98.24(5) 3_656 . ? 
P4 Cu3 Cu6 106.09(5) . . ? 
P2 Cu3 Cu6 58.30(4) 3_666 . ? 
P2 Cu3 Cu6 58.30(4) 3_656 . ? 
P3 Cu3 Cu6 132.27(5) . . ? 
P4 Cu3 Cu4 119.01(3) . 3_666 ? 
P2 Cu3 Cu4 51.35(4) 3_666 3_666 ? 
P2 Cu3 Cu4 126.22(5) 3_656 3_666 ? 
P3 Cu3 Cu4 51.24(2) . 3_666 ? 
Cu6 Cu3 Cu4 106.56(3) . 3_666 ? 
P4 Cu3 Cu4 119.01(3) . 3_656 ? 
P2 Cu3 Cu4 126.23(5) 3_666 3_656 ? 
P2 Cu3 Cu4 51.35(4) 3_656 3_656 ? 
P3 Cu3 Cu4 51.24(2) . 3_656 ? 
Cu6 Cu3 Cu4 106.56(3) . 3_656 ? 
Cu4 Cu3 Cu4 98.54(3) 3_666 3_656 ? 
P4 Cu3 Mg1 62.30(5) . 3_656 ? 
P2 Cu3 Mg1 118.43(6) 3_666 3_656 ? 
P2 Cu3 Mg1 54.03(5) 3_656 3_656 ? 
P3 Cu3 Mg1 138.02(3) . 3_656 ? 
Cu6 Cu3 Mg1 64.22(4) . 3_656 ? 
Cu4 Cu3 Mg1 169.74(5) 3_666 3_656 ? 
Cu4 Cu3 Mg1 88.81(3) 3_656 3_656 ? 
P4 Cu3 Mg1 62.30(5) . 3_666 ? 
P2 Cu3 Mg1 54.03(5) 3_666 3_666 ? 
P2 Cu3 Mg1 118.43(6) 3_656 3_666 ? 
P3 Cu3 Mg1 138.02(3) . 3_666 ? 
Cu6 Cu3 Mg1 64.22(4) . 3_666 ? 
Cu4 Cu3 Mg1 88.81(3) 3_666 3_666 ? 
Cu4 Cu3 Mg1 169.74(5) 3_656 3_666 ? 
Mg1 Cu3 Mg1 83.06(6) 3_656 3_666 ? 
P4 Cu3 Ba2 63.39(3) . 3_656 ? 
P2 Cu3 Ba2 159.37(4) 3_666 3_656 ? 
P2 Cu3 Ba2 91.70(3) 3_656 3_656 ? 
P3 Cu3 Ba2 69.21(3) . 3_656 ? 
Cu6 Cu3 Ba2 142.185(15) . 3_656 ? 
Cu4 Cu3 Ba2 110.05(3) 3_666 3_656 ? 
Cu4 Cu3 Ba2 59.114(19) 3_656 3_656 ? 
Mg1 Cu3 Ba2 79.86(4) 3_656 3_656 ? 
Mg1 Cu3 Ba2 124.96(4) 3_666 3_656 ? 
P4 Cu3 Ba2 63.39(3) . 3_666 ? 
P2 Cu3 Ba2 91.70(3) 3_666 3_666 ? 
P2 Cu3 Ba2 159.37(4) 3_656 3_666 ? 
P3 Cu3 Ba2 69.21(3) . 3_666 ? 
Cu6 Cu3 Ba2 142.185(15) . 3_666 ? 
Cu4 Cu3 Ba2 59.114(19) 3_666 3_666 ? 
Cu4 Cu3 Ba2 110.05(3) 3_656 3_666 ? 
Mg1 Cu3 Ba2 124.96(4) 3_656 3_666 ? 
Mg1 Cu3 Ba2 79.86(4) 3_666 3_666 ? 
Ba2 Cu3 Ba2 68.792(17) 3_656 3_666 ? 
P4 Cu3 Ba1 175.38(5) . . ? 
P2 Cu3 Ba1 63.17(4) 3_666 . ? 
P2 Cu3 Ba1 63.17(4) 3_656 . ? 
P3 Cu3 Ba1 62.97(4) . . ? 
Cu6 Cu3 Ba1 69.29(2) . . ? 
Cu4 Cu3 Ba1 63.37(2) 3_666 . ? 
Cu4 Cu3 Ba1 63.37(2) 3_656 . ? 
Mg1 Cu3 Ba1 114.59(4) 3_656 . ? 
Mg1 Cu3 Ba1 114.59(4) 3_666 . ? 
Ba2 Cu3 Ba1 120.149(18) 3_656 . ? 
Ba2 Cu3 Ba1 120.149(18) 3_666 . ? 
P2 Cu4 P3 116.92(4) . 3_666 ? 
P2 Cu4 P3 116.92(4) . 3_656 ? 
P3 Cu4 P3 126.09(8) 3_666 3_656 ? 
P2 Cu4 Cu3 60.95(3) . 3_666 ? 
P3 Cu4 Cu3 62.24(4) 3_666 3_666 ? 
P3 Cu4 Cu3 152.26(5) 3_656 3_666 ? 
P2 Cu4 Cu3 60.95(3) . 3_656 ? 
P3 Cu4 Cu3 152.26(5) 3_666 3_656 ? 
P3 Cu4 Cu3 62.24(4) 3_656 3_656 ? 
Cu3 Cu4 Cu3 98.54(3) 3_666 3_656 ? 
P2 Cu4 Ba2 108.31(5) . . ? 
P3 Cu4 Ba2 80.53(4) 3_666 . ? 
P3 Cu4 Ba2 80.53(4) 3_656 . ? 
Cu3 Cu4 Ba2 74.86(2) 3_666 . ? 
Cu3 Cu4 Ba2 74.86(2) 3_656 . ? 
P2 Cu4 Ba1 150.31(5) . . ? 
P3 Cu4 Ba1 67.56(4) 3_666 . ? 
P3 Cu4 Ba1 67.56(4) 3_656 . ? 
Cu3 Cu4 Ba1 129.624(18) 3_666 . ? 
Cu3 Cu4 Ba1 129.624(18) 3_656 . ? 
Ba2 Cu4 Ba1 101.38(2) . . ? 
P2 Cu4 Ba1 69.63(4) . 3_656 ? 
P3 Cu4 Ba1 134.24(5) 3_666 3_656 ? 
P3 Cu4 Ba1 69.63(4) 3_656 3_656 ? 
Cu3 Cu4 Ba1 126.45(3) 3_666 3_656 ? 
Cu3 Cu4 Ba1 72.85(2) 3_656 3_656 ? 
Ba2 Cu4 Ba1 143.475(10) . 3_656 ? 
Ba1 Cu4 Ba1 86.571(18) . 3_656 ? 
P2 Cu4 Ba1 69.63(4) . 3_666 ? 
P3 Cu4 Ba1 69.63(4) 3_666 3_666 ? 
P3 Cu4 Ba1 134.24(5) 3_656 3_666 ? 
Cu3 Cu4 Ba1 72.85(2) 3_666 3_666 ? 
Cu3 Cu4 Ba1 126.45(3) 3_656 3_666 ? 
Ba2 Cu4 Ba1 143.475(10) . 3_666 ? 
Ba1 Cu4 Ba1 86.571(18) . 3_666 ? 
Ba1 Cu4 Ba1 71.831(18) 3_656 3_666 ? 
P4 Cu5 P4 110.73(6) 3_656 3_666 ? 
P4 Cu5 P5 111.03(4) 3_656 1_556 ? 
P4 Cu5 P5 111.03(4) 3_666 1_556 ? 
P4 Cu5 P4 109.66(4) 3_656 1_556 ? 
P4 Cu5 P4 109.66(4) 3_666 1_556 ? 
P5 Cu5 P4 104.54(6) 1_556 1_556 ? 
P4 Cu5 Mg1 66.97(4) 3_656 . ? 
P4 Cu5 Mg1 66.97(4) 3_666 . ? 
P5 Cu5 Mg1 175.66(7) 1_556 . ? 
P4 Cu5 Mg1 79.81(6) 1_556 . ? 
P4 Cu5 Mg1 170.18(5) 3_656 3_667 ? 
P4 Cu5 Mg1 79.01(4) 3_666 3_667 ? 
P5 Cu5 Mg1 64.90(5) 1_556 3_667 ? 
P4 Cu5 Mg1 64.41(5) 1_556 3_667 ? 
Mg1 Cu5 Mg1 117.72(4) . 3_667 ? 
P4 Cu5 Mg1 79.01(4) 3_656 3_657 ? 
P4 Cu5 Mg1 170.18(5) 3_666 3_657 ? 
P5 Cu5 Mg1 64.90(5) 1_556 3_657 ? 
P4 Cu5 Mg1 64.41(5) 1_556 3_657 ? 
Mg1 Cu5 Mg1 117.72(5) . 3_657 ? 
Mg1 Cu5 Mg1 91.23(6) 3_667 3_657 ? 
P4 Cu5 Cu5 56.04(4) 3_656 3_657 ? 
P4 Cu5 Cu5 126.81(5) 3_666 3_657 ? 
P5 Cu5 Cu5 121.86(4) 1_556 3_657 ? 
P4 Cu5 Cu5 53.63(3) 1_556 3_657 ? 
Mg1 Cu5 Cu5 60.64(4) . 3_657 ? 
Mg1 Cu5 Cu5 117.52(6) 3_667 3_657 ? 
Mg1 Cu5 Cu5 57.08(5) 3_657 3_657 ? 
P4 Cu5 Cu5 126.81(5) 3_656 3_667 ? 
P4 Cu5 Cu5 56.04(4) 3_666 3_667 ? 
P5 Cu5 Cu5 121.86(4) 1_556 3_667 ? 
P4 Cu5 Cu5 53.63(3) 1_556 3_667 ? 
Mg1 Cu5 Cu5 60.64(4) . 3_667 ? 
Mg1 Cu5 Cu5 57.08(4) 3_667 3_667 ? 
Mg1 Cu5 Cu5 117.52(6) 3_657 3_667 ? 
Cu5 Cu5 Cu5 89.42(4) 3_657 3_667 ? 
P4 Cu5 Mg2 125.2(13) 3_656 3_666 ? 
P4 Cu5 Mg2 54.8(11) 3_666 3_666 ? 
P5 Cu5 Mg2 56.4(11) 1_556 3_666 ? 
P4 Cu5 Mg2 125.1(13) 1_556 3_666 ? 
Mg1 Cu5 Mg2 121.2(11) . 3_666 ? 
Mg1 Cu5 Mg2 61.0(13) 3_667 3_666 ? 
Mg1 Cu5 Mg2 121.1(11) 3_657 3_666 ? 
Cu5 Cu5 Mg2 177.9(11) 3_657 3_666 ? 
Cu5 Cu5 Mg2 90.7(12) 3_667 3_666 ? 
P4 Cu5 Mg2 54.8(11) 3_656 3_656 ? 
P4 Cu5 Mg2 125.2(13) 3_666 3_656 ? 
P5 Cu5 Mg2 56.4(11) 1_556 3_656 ? 
P4 Cu5 Mg2 125.1(13) 1_556 3_656 ? 
Mg1 Cu5 Mg2 121.2(11) . 3_656 ? 
Mg1 Cu5 Mg2 121.1(11) 3_667 3_656 ? 
Mg1 Cu5 Mg2 61.0(13) 3_657 3_656 ? 
Cu5 Cu5 Mg2 90.7(12) 3_657 3_656 ? 
Cu5 Cu5 Mg2 177.9(11) 3_667 3_656 ? 
Mg2 Cu5 Mg2 89(2) 3_666 3_656 ? 
P4 Cu5 Cu2 126.4(3) 3_656 3_666 ? 
P4 Cu5 Cu2 56.4(2) 3_666 3_666 ? 
P5 Cu5 Cu2 54.7(2) 1_556 3_666 ? 
P4 Cu5 Cu2 123.8(3) 1_556 3_666 ? 
Mg1 Cu5 Cu2 123.0(2) . 3_666 ? 
Mg1 Cu5 Cu2 59.6(3) 3_667 3_666 ? 
Mg1 Cu5 Cu2 119.3(2) 3_657 3_666 ? 
Cu5 Cu5 Cu2 175.9(2) 3_657 3_666 ? 
Cu5 Cu5 Cu2 91.0(3) 3_667 3_666 ? 
Mg2 Cu5 Cu2 2.0(14) 3_666 3_666 ? 
Mg2 Cu5 Cu2 88.7(9) 3_656 3_666 ? 
P5 Cu6 P2 114.63(4) . 3_656 ? 
P5 Cu6 P2 114.63(4) . 3_666 ? 
P2 Cu6 P2 106.39(6) 3_656 3_666 ? 
P5 Cu6 P1 122.87(6) . 1_655 ? 
P2 Cu6 P1 97.77(5) 3_656 1_655 ? 
P2 Cu6 P1 97.77(5) 3_666 1_655 ? 
P5 Cu6 Cu3 105.86(5) . . ? 
P2 Cu6 Cu3 58.14(4) 3_656 . ? 
P2 Cu6 Cu3 58.14(4) 3_666 . ? 
P1 Cu6 Cu3 131.27(5) 1_655 . ? 
P5 Cu6 Cu1 119.85(3) . 3_666 ? 
P2 Cu6 Cu1 125.51(5) 3_656 3_666 ? 
P2 Cu6 Cu1 51.10(4) 3_666 3_666 ? 
P1 Cu6 Cu1 51.03(2) 1_655 3_666 ? 
Cu3 Cu6 Cu1 105.96(3) . 3_666 ? 
P5 Cu6 Cu1 119.85(3) . 3_656 ? 
P2 Cu6 Cu1 51.10(4) 3_656 3_656 ? 
P2 Cu6 Cu1 125.51(5) 3_666 3_656 ? 
P1 Cu6 Cu1 51.03(2) 1_655 3_656 ? 
Cu3 Cu6 Cu1 105.96(3) . 3_656 ? 
Cu1 Cu6 Cu1 98.02(3) 3_666 3_656 ? 
P5 Cu6 Mg1 62.20(5) . 3_656 ? 
P2 Cu6 Mg1 53.97(5) 3_656 3_656 ? 
P2 Cu6 Mg1 118.21(5) 3_666 3_656 ? 
P1 Cu6 Mg1 138.19(3) 1_655 3_656 ? 
Cu3 Cu6 Mg1 64.13(4) . 3_656 ? 
Cu1 Cu6 Mg1 169.31(5) 3_666 3_656 ? 
Cu1 Cu6 Mg1 88.99(3) 3_656 3_656 ? 
P5 Cu6 Mg1 62.20(5) . 3_666 ? 
P2 Cu6 Mg1 118.21(5) 3_656 3_666 ? 
P2 Cu6 Mg1 53.97(5) 3_666 3_666 ? 
P1 Cu6 Mg1 138.19(3) 1_655 3_666 ? 
Cu3 Cu6 Mg1 64.13(4) . 3_666 ? 
Cu1 Cu6 Mg1 88.99(3) 3_666 3_666 ? 
Cu1 Cu6 Mg1 169.31(5) 3_656 3_666 ? 
Mg1 Cu6 Mg1 82.99(6) 3_656 3_666 ? 
P5 Cu6 Ba2 64.58(3) . 3_766 ? 
P2 Cu6 Ba2 159.17(4) 3_656 3_766 ? 
P2 Cu6 Ba2 91.69(3) 3_666 3_766 ? 
P1 Cu6 Ba2 68.98(3) 1_655 3_766 ? 
Cu3 Cu6 Ba2 142.650(14) . 3_766 ? 
Cu1 Cu6 Ba2 59.07(2) 3_666 3_766 ? 
Cu1 Cu6 Ba2 109.84(3) 3_656 3_766 ? 
Mg1 Cu6 Ba2 125.95(5) 3_656 3_766 ? 
Mg1 Cu6 Ba2 80.68(4) 3_666 3_766 ? 
P5 Cu6 Ba2 64.58(3) . 3_756 ? 
P2 Cu6 Ba2 91.69(3) 3_656 3_756 ? 
P2 Cu6 Ba2 159.17(4) 3_666 3_756 ? 
P1 Cu6 Ba2 68.98(3) 1_655 3_756 ? 
Cu3 Cu6 Ba2 142.650(14) . 3_756 ? 
Cu1 Cu6 Ba2 109.84(3) 3_666 3_756 ? 
Cu1 Cu6 Ba2 59.07(2) 3_656 3_756 ? 
Mg1 Cu6 Ba2 80.68(4) 3_656 3_756 ? 
Mg1 Cu6 Ba2 125.95(5) 3_666 3_756 ? 
Ba2 Cu6 Ba2 68.836(18) 3_766 3_756 ? 
P5 Cu6 Ba1 174.40(5) . . ? 
P2 Cu6 Ba1 62.82(4) 3_656 . ? 
P2 Cu6 Ba1 62.82(4) 3_666 . ? 
P1 Cu6 Ba1 62.73(4) 1_655 . ? 
Cu3 Cu6 Ba1 68.54(2) . . ? 
Cu1 Cu6 Ba1 63.02(2) 3_666 . ? 
Cu1 Cu6 Ba1 63.02(2) 3_656 . ? 
Mg1 Cu6 Ba1 114.02(4) 3_656 . ? 
Mg1 Cu6 Ba1 114.02(4) 3_666 . ? 
Ba2 Cu6 Ba1 119.734(18) 3_766 . ? 
Ba2 Cu6 Ba1 119.734(18) 3_756 . ? 
P3 P1 Cu1 115.32(4) . 3_556 ? 
P3 P1 Cu1 115.32(4) . 3_566 ? 
Cu1 P1 Cu1 126.26(8) 3_556 3_566 ? 
P3 P1 Cu6 132.04(8) . 1_455 ? 
Cu1 P1 Cu6 66.74(4) 3_556 1_455 ? 
Cu1 P1 Cu6 66.74(4) 3_566 1_455 ? 
P3 P1 Ba1 70.07(4) . 3_666 ? 
Cu1 P1 Ba1 142.61(6) 3_556 3_666 ? 
Cu1 P1 Ba1 72.89(3) 3_566 3_666 ? 
Cu6 P1 Ba1 139.41(3) 1_455 3_666 ? 
P3 P1 Ba1 70.07(5) . 3_656 ? 
Cu1 P1 Ba1 72.89(3) 3_556 3_656 ? 
Cu1 P1 Ba1 142.61(6) 3_566 3_656 ? 
Cu6 P1 Ba1 139.41(3) 1_455 3_656 ? 
Ba1 P1 Ba1 75.21(3) 3_666 3_656 ? 
P3 P1 Ba1 152.97(7) . 1_455 ? 
Cu1 P1 Ba1 71.66(4) 3_556 1_455 ? 
Cu1 P1 Ba1 71.66(4) 3_566 1_455 ? 
Cu6 P1 Ba1 74.99(4) 1_455 1_455 ? 
Ba1 P1 Ba1 88.77(3) 3_666 1_455 ? 
Ba1 P1 Ba1 88.77(3) 3_656 1_455 ? 
P3 P1 Ba2 72.03(5) . 3_656 ? 
Cu1 P1 Ba2 61.10(3) 3_556 3_656 ? 
Cu1 P1 Ba2 121.58(6) 3_566 3_656 ? 
Cu6 P1 Ba2 68.77(3) 1_455 3_656 ? 
Ba1 P1 Ba2 141.89(5) 3_666 3_656 ? 
Ba1 P1 Ba2 95.62(2) 3_656 3_656 ? 
Ba1 P1 Ba2 128.52(4) 1_455 3_656 ? 
P3 P1 Ba2 72.03(5) . 3_666 ? 
Cu1 P1 Ba2 121.58(6) 3_556 3_666 ? 
Cu1 P1 Ba2 61.10(3) 3_566 3_666 ? 
Cu6 P1 Ba2 68.77(3) 1_455 3_666 ? 
Ba1 P1 Ba2 95.62(2) 3_666 3_666 ? 
Ba1 P1 Ba2 141.89(5) 3_656 3_666 ? 
Ba1 P1 Ba2 128.52(4) 1_455 3_666 ? 
Ba2 P1 Ba2 68.72(3) 3_656 3_666 ? 
Cu1 P2 Cu4 134.77(8) . . ? 
Cu1 P2 Cu3 126.49(3) . 3_666 ? 
Cu4 P2 Cu3 67.71(4) . 3_666 ? 
Cu1 P2 Cu3 126.49(3) . 3_656 ? 
Cu4 P2 Cu3 67.71(4) . 3_656 ? 
Cu3 P2 Cu3 106.66(6) 3_666 3_656 ? 
Cu1 P2 Cu6 67.97(4) . 3_656 ? 
Cu4 P2 Cu6 126.57(3) . 3_656 ? 
Cu3 P2 Cu6 147.06(7) 3_666 3_656 ? 
Cu3 P2 Cu6 63.57(3) 3_656 3_656 ? 
Cu1 P2 Cu6 67.97(4) . 3_666 ? 
Cu4 P2 Cu6 126.57(3) . 3_666 ? 
Cu3 P2 Cu6 63.57(3) 3_666 3_666 ? 
Cu3 P2 Cu6 147.06(7) 3_656 3_666 ? 
Cu6 P2 Cu6 106.39(6) 3_656 3_666 ? 
Cu1 P2 Mg1 112.99(8) . . ? 
Cu4 P2 Mg1 112.24(8) . . ? 
Cu3 P2 Mg1 73.54(5) 3_666 . ? 
Cu3 P2 Mg1 73.54(5) 3_656 . ? 
Cu6 P2 Mg1 73.52(5) 3_656 . ? 
Cu6 P2 Mg1 73.52(5) 3_666 . ? 
Cu1 P2 Ba1 72.03(4) . 3_656 ? 
Cu4 P2 Ba1 71.97(4) . 3_656 ? 
Cu3 P2 Ba1 134.58(6) 3_666 3_656 ? 
Cu3 P2 Ba1 75.37(3) 3_656 3_656 ? 
Cu6 P2 Ba1 75.80(3) 3_656 3_656 ? 
Cu6 P2 Ba1 135.03(6) 3_666 3_656 ? 
Mg1 P2 Ba1 143.486(16) . 3_656 ? 
Cu1 P2 Ba1 72.03(4) . 3_666 ? 
Cu4 P2 Ba1 71.97(4) . 3_666 ? 
Cu3 P2 Ba1 75.37(3) 3_666 3_666 ? 
Cu3 P2 Ba1 134.58(6) 3_656 3_666 ? 
Cu6 P2 Ba1 135.03(6) 3_656 3_666 ? 
Cu6 P2 Ba1 75.80(3) 3_666 3_666 ? 
Mg1 P2 Ba1 143.486(16) . 3_666 ? 
Ba1 P2 Ba1 73.02(3) 3_656 3_666 ? 
P1 P3 Cu4 115.21(4) . 3_666 ? 
P1 P3 Cu4 115.21(4) . 3_656 ? 
Cu4 P3 Cu4 126.09(8) 3_666 3_656 ? 
P1 P3 Cu3 131.49(8) . . ? 
Cu4 P3 Cu3 66.52(4) 3_666 . ? 
Cu4 P3 Cu3 66.52(4) 3_656 . ? 
P1 P3 Ba1 70.40(5) . 3_666 ? 
Cu4 P3 Ba1 73.08(3) 3_666 3_666 ? 
Cu4 P3 Ba1 143.05(6) 3_656 3_666 ? 
Cu3 P3 Ba1 139.38(3) . 3_666 ? 
P1 P3 Ba1 70.40(5) . 3_656 ? 
Cu4 P3 Ba1 143.05(6) 3_666 3_656 ? 
Cu4 P3 Ba1 73.08(3) 3_656 3_656 ? 
Cu3 P3 Ba1 139.38(3) . 3_656 ? 
Ba1 P3 Ba1 75.39(3) 3_666 3_656 ? 
P1 P3 Ba1 153.84(7) . . ? 
Cu4 P3 Ba1 71.70(4) 3_666 . ? 
Cu4 P3 Ba1 71.70(4) 3_656 . ? 
Cu3 P3 Ba1 74.67(4) . . ? 
Ba1 P3 Ba1 89.15(3) 3_666 . ? 
Ba1 P3 Ba1 89.15(3) 3_656 . ? 
P1 P3 Ba2 71.60(5) . 3_656 ? 
Cu4 P3 Ba2 121.19(6) 3_666 3_656 ? 
Cu4 P3 Ba2 60.93(3) 3_656 3_656 ? 
Cu3 P3 Ba2 68.71(3) . 3_656 ? 
Ba1 P3 Ba2 141.79(5) 3_666 3_656 ? 
Ba1 P3 Ba2 95.57(2) 3_656 3_656 ? 
Ba1 P3 Ba2 128.32(4) . 3_656 ? 
P1 P3 Ba2 71.60(5) . 3_666 ? 
Cu4 P3 Ba2 60.93(3) 3_666 3_666 ? 
Cu4 P3 Ba2 121.19(6) 3_656 3_666 ? 
Cu3 P3 Ba2 68.71(3) . 3_666 ? 
Ba1 P3 Ba2 95.57(2) 3_666 3_666 ? 
Ba1 P3 Ba2 141.79(5) 3_656 3_666 ? 
Ba1 P3 Ba2 128.32(4) . 3_666 ? 
Ba2 P3 Ba2 68.53(3) 3_656 3_666 ? 
Cu3 P4 Cu5 123.33(3) . 3_656 ? 
Cu3 P4 Cu5 123.33(3) . 3_666 ? 
Cu5 P4 Cu5 110.74(6) 3_656 3_666 ? 
Cu3 P4 Mg2 139.0(17) . . ? 
Cu5 P4 Mg2 71.4(9) 3_656 . ? 
Cu5 P4 Mg2 71.4(9) 3_666 . ? 
Cu3 P4 Cu5 111.54(7) . 1_554 ? 
Cu5 P4 Cu5 70.34(4) 3_656 1_554 ? 
Cu5 P4 Cu5 70.33(4) 3_666 1_554 ? 
Mg2 P4 Cu5 109.5(17) . 1_554 ? 
Cu3 P4 Cu2 140.6(4) . . ? 
Cu5 P4 Cu2 70.59(18) 3_656 . ? 
Cu5 P4 Cu2 70.59(18) 3_666 . ? 
Mg2 P4 Cu2 2(2) . . ? 
Cu5 P4 Cu2 107.9(4) 1_554 . ? 
Cu3 P4 Mg1 70.29(5) . 3_666 ? 
Cu5 P4 Mg1 132.45(8) 3_656 3_666 ? 
Cu5 P4 Mg1 60.98(4) 3_666 3_666 ? 
Mg2 P4 Mg1 131.6(6) . 3_666 ? 
Cu5 P4 Mg1 62.84(5) 1_554 3_666 ? 
Cu2 P4 Mg1 131.06(14) . 3_666 ? 
Cu3 P4 Mg1 70.29(5) . 3_656 ? 
Cu5 P4 Mg1 60.98(4) 3_656 3_656 ? 
Cu5 P4 Mg1 132.45(8) 3_666 3_656 ? 
Mg2 P4 Mg1 131.6(6) . 3_656 ? 
Cu5 P4 Mg1 62.84(5) 1_554 3_656 ? 
Cu2 P4 Mg1 131.06(14) . 3_656 ? 
Mg1 P4 Mg1 89.66(8) 3_666 3_656 ? 
Cu3 P4 Ba2 76.27(4) . 3_656 ? 
Cu5 P4 Ba2 74.60(3) 3_656 3_656 ? 
Cu5 P4 Ba2 138.12(6) 3_666 3_656 ? 
Mg2 P4 Ba2 71.6(13) . 3_656 ? 
Cu5 P4 Ba2 141.953(18) 1_554 3_656 ? 
Cu2 P4 Ba2 72.8(3) . 3_656 ? 
Mg1 P4 Ba2 145.33(7) 3_666 3_656 ? 
Mg1 P4 Ba2 87.54(4) 3_656 3_656 ? 
Cu3 P4 Ba2 76.27(4) . 3_666 ? 
Cu5 P4 Ba2 138.12(6) 3_656 3_666 ? 
Cu5 P4 Ba2 74.60(3) 3_666 3_666 ? 
Mg2 P4 Ba2 71.6(13) . 3_666 ? 
Cu5 P4 Ba2 141.953(18) 1_554 3_666 ? 
Cu2 P4 Ba2 72.8(3) . 3_666 ? 
Mg1 P4 Ba2 87.54(4) 3_666 3_666 ? 
Mg1 P4 Ba2 145.33(7) 3_656 3_666 ? 
Ba2 P4 Ba2 75.73(4) 3_656 3_666 ? 
Cu6 P5 Cu5 111.97(7) . 1_554 ? 
Cu6 P5 Cu2 125.3(3) . 3_655 ? 
Cu5 P5 Cu2 71.0(4) 1_554 3_655 ? 
Cu6 P5 Cu2 125.3(3) . 3_665 ? 
Cu5 P5 Cu2 71.0(4) 1_554 3_665 ? 
Cu2 P5 Cu2 107.6(5) 3_655 3_665 ? 
Cu6 P5 Mg2 126.9(13) . 3_655 ? 
Cu5 P5 Mg2 69.5(16) 1_554 3_655 ? 
Cu2 P5 Mg2 1.9(13) 3_655 3_655 ? 
Cu2 P5 Mg2 105.8(8) 3_665 3_655 ? 
Cu6 P5 Mg2 126.9(13) . 3_665 ? 
Cu5 P5 Mg2 69.5(16) 1_554 3_665 ? 
Cu2 P5 Mg2 105.8(8) 3_655 3_665 ? 
Cu2 P5 Mg2 1.9(13) 3_665 3_665 ? 
Mg2 P5 Mg2 104(2) 3_655 3_665 ? 
Cu6 P5 Mg2 135.1(13) . 1_655 ? 
Cu5 P5 Mg2 112.9(13) 1_554 1_655 ? 
Cu2 P5 Mg2 70.9(7) 3_655 1_655 ? 
Cu2 P5 Mg2 70.9(7) 3_665 1_655 ? 
Mg2 P5 Mg2 71(2) 3_655 1_655 ? 
Mg2 P5 Mg2 71(2) 3_665 1_655 ? 
Cu6 P5 Cu2 137.3(3) . 1_655 ? 
Cu5 P5 Cu2 110.7(3) 1_554 1_655 ? 
Cu2 P5 Cu2 69.8(5) 3_655 1_655 ? 
Cu2 P5 Cu2 69.8(5) 3_665 1_655 ? 
Mg2 P5 Cu2 69.6(18) 3_655 1_655 ? 
Mg2 P5 Cu2 69.6(18) 3_665 1_655 ? 
Mg2 P5 Cu2 2.2(16) 1_655 1_655 ? 
Cu6 P5 Mg1 70.14(5) . 3_656 ? 
Cu5 P5 Mg1 63.21(5) 1_554 3_656 ? 
Cu2 P5 Mg1 63.5(4) 3_655 3_656 ? 
Cu2 P5 Mg1 133.7(4) 3_665 3_656 ? 
Mg2 P5 Mg1 64.2(18) 3_655 3_656 ? 
Mg2 P5 Mg1 132.5(17) 3_665 3_656 ? 
Mg2 P5 Mg1 132.9(4) 1_655 3_656 ? 
Cu2 P5 Mg1 132.24(9) 1_655 3_656 ? 
Cu6 P5 Mg1 70.14(5) . 3_666 ? 
Cu5 P5 Mg1 63.21(5) 1_554 3_666 ? 
Cu2 P5 Mg1 133.7(4) 3_655 3_666 ? 
Cu2 P5 Mg1 63.5(4) 3_665 3_666 ? 
Mg2 P5 Mg1 132.5(17) 3_655 3_666 ? 
Mg2 P5 Mg1 64.2(18) 3_665 3_666 ? 
Mg2 P5 Mg1 132.9(4) 1_655 3_666 ? 
Cu2 P5 Mg1 132.24(9) 1_655 3_666 ? 
Mg1 P5 Mg1 89.57(8) 3_656 3_666 ? 
Cu6 P5 Ba2 75.04(4) . 3_766 ? 
Cu5 P5 Ba2 142.690(18) 1_554 3_766 ? 
Cu2 P5 Ba2 136.6(4) 3_655 3_766 ? 
Cu2 P5 Ba2 75.6(3) 3_665 3_766 ? 
Mg2 P5 Ba2 137.2(19) 3_655 3_766 ? 
Mg2 P5 Ba2 77.3(13) 3_665 3_766 ? 
Mg2 P5 Ba2 69.6(10) 1_655 3_766 ? 
Cu2 P5 Ba2 71.3(2) 1_655 3_766 ? 
Mg1 P5 Ba2 143.88(7) 3_656 3_766 ? 
Mg1 P5 Ba2 87.48(4) 3_666 3_766 ? 
Cu6 P5 Ba2 75.04(4) . 3_756 ? 
Cu5 P5 Ba2 142.690(18) 1_554 3_756 ? 
Cu2 P5 Ba2 75.6(3) 3_655 3_756 ? 
Cu2 P5 Ba2 136.6(4) 3_665 3_756 ? 
Mg2 P5 Ba2 77.3(13) 3_655 3_756 ? 
Mg2 P5 Ba2 137.2(19) 3_665 3_756 ? 
Mg2 P5 Ba2 69.6(10) 1_655 3_756 ? 
Cu2 P5 Ba2 71.3(2) 1_655 3_756 ? 
Mg1 P5 Ba2 87.48(4) 3_656 3_756 ? 
Mg1 P5 Ba2 143.88(7) 3_666 3_756 ? 
Ba2 P5 Ba2 74.40(3) 3_766 3_756 ? 
 
_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              30.61 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    1.571 
_refine_diff_density_min   -1.224 
_refine_diff_density_rms    0.294 
