 
data_Ba2Cu(HPO4)(PO4)(OH)
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Ba Cu0.50 O4.50 P' 
_chemical_formula_weight          272.08 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'O'  'O'   0.0106   0.0060 
 '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    P21/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                    8.328(6) 
_cell_length_b                    5.868(4) 
_cell_length_c                    9.078(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  112.571(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      409.6(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             green 
_exptl_crystal_size_max           0.16 
_exptl_crystal_size_mid           0.11 
_exptl_crystal_size_min           0.09
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     4.412 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              486 
_exptl_absorpt_coefficient_mu     12.495 
_exptl_absorpt_correction_type    'Multi-scan'  
_exptl_absorpt_correction_T_min   0.2398  
_exptl_absorpt_correction_T_max   0.3993 
_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             4190 
_diffrn_reflns_av_R_equivalents   0.0241 
_diffrn_reflns_av_sigmaI/netI     0.0215 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -7 
_diffrn_reflns_limit_k_max        7 
_diffrn_reflns_limit_l_min        -11 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          2.43 
_diffrn_reflns_theta_max          27.47 
_reflns_number_total              1027 
_reflns_number_gt                 971 
_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 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)+(0.0222P)²+5.4864P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    . 
_refine_ls_hydrogen_treatment     . 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          1027 
_refine_ls_number_parameters      76 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0232 
_refine_ls_R_factor_gt            0.0206 
_refine_ls_wR_factor_ref          0.0612 
_refine_ls_wR_factor_gt           0.0497 
_refine_ls_goodness_of_fit_ref    1.078 
_refine_ls_restrained_S_all       1.078 
_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 
Ba1 Ba 0.21405(5) 0.7500 0.09602(5) 0.00650(13) Uani 1 2 d S . . 
Ba2 Ba 0.78511(5) 0.7500 0.26916(5) 0.00907(13) Uani 1 2 d S . . 
Cu1 Cu 0.5000 0.5000 0.5000 0.00736(19) Uani 1 2 d S . . 
P1 P 0.4899(2) 0.2500 0.1825(2) 0.0052(3) Uani 1 2 d S . . 
P2 P 0.0637(2) 0.2500 0.3034(2) 0.0050(3) Uani 1 2 d S . . 
O1 O 0.5049(5) 0.4696(6) 0.2819(4) 0.0084(7) Uani 1 1 d . . . 
O2 O 0.3166(7) 0.2500 0.0384(6) 0.0165(12) Uani 1 2 d S . . 
O3 O 0.6489(7) 0.2500 0.1362(7) 0.0146(11) Uiso 1 2 d S . . 
O4 O 0.0198(4) 0.4641(6) 0.1996(4) 0.0108(7) Uani 1 1 d . . . 
O5 O 0.2414(7) 0.2500 0.4375(6) 0.0100(10) Uani 1 2 d S . . 
O6 O -0.0730(7) 0.2500 0.3932(7) 0.0137(11) Uani 1 2 d S . . 
O7 O 0.3424(6) 0.7500 0.4202(6) 0.0083(10) 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 O7 2.718(5) . ? 
Ba1 O4 2.735(4) . ? 
Ba1 O4 2.735(4) 4_575 ? 
Ba1 O3 2.755(6) 3_665 ? 
Ba1 O1 2.878(4) 4_575 ? 
Ba1 O1 2.878(4) . ? 
Ba1 O4 2.926(4) 3_565 ? 
Ba1 O4 2.926(4) 2 ? 
Ba1 O2 3.155(3) 1_565 ? 
Ba1 O2 3.155(3) . ? 
Ba1 P2 3.472(3) 3_565 ? 
Ba1 P1 3.622(2) 1_565 ? 
Ba2 O2 2.588(6) 3_665 ? 
Ba2 O5 2.755(5) 3_666 ? 
Ba2 O4 2.825(4) 4_675 ? 
Ba2 O4 2.825(4) 1_655 ? 
Ba2 O1 2.893(4) . ? 
Ba2 O1 2.893(4) 4_575 ? 
Ba2 O6 3.082(6) 3_666 ? 
Ba2 O6 3.202(3) 1_665 ? 
Ba2 O6 3.202(3) 1_655 ? 
Ba2 O3 3.210(3) . ? 
Ba2 O3 3.210(3) 1_565 ? 
Ba2 P2 3.591(3) 3_666 ? 
Cu1 O7 1.915(3) 3_666 ? 
Cu1 O7 1.915(3) . ? 
Cu1 O1 2.004(4) . ? 
Cu1 O1 2.004(4) 3_666 ? 
Cu1 Cu1 2.9342(19) 2_656 ? 
Cu1 Cu1 2.9341(19) 2_646 ? 
Cu1 Ba1 3.817(2) 3_666 ? 
P1 O2 1.531(6) . ? 
P1 O3 1.535(6) . ? 
P1 O1 1.550(4) . ? 
P1 O1 1.550(4) 4_565 ? 
P1 Ba1 3.622(2) 1_545 ? 
P1 Ba2 3.713(2) 1_545 ? 
P2 O5 1.513(5) . ? 
P2 O4 1.528(4) 4_565 ? 
P2 O4 1.528(4) . ? 
P2 O6 1.636(6) . ? 
P2 Ba1 3.472(3) 3_565 ? 
P2 Ba2 3.591(3) 3_666 ? 
P2 Ba2 3.679(2) 1_445 ? 
P2 Ba2 3.679(2) 1_455 ? 
O2 Ba2 2.588(6) 3_665 ? 
O2 Ba1 3.155(3) 1_545 ? 
O3 Ba1 2.755(6) 3_665 ? 
O3 Ba2 3.210(3) 1_545 ? 
O4 Ba2 2.825(4) 1_455 ? 
O4 Ba1 2.926(4) 3_565 ? 
O5 Ba2 2.755(5) 3_666 ? 
O6 Ba2 3.082(6) 3_666 ? 
O6 Ba2 3.202(3) 1_445 ? 
O6 Ba2 3.202(3) 1_455 ? 
O7 Cu1 1.915(3) 2_656 ? 
 
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 
O7 Ba1 O4 70.53(12) . . ? 
O7 Ba1 O4 70.53(11) . 4_575 ? 
O4 Ba1 O4 75.66(16) . 4_575 ? 
O7 Ba1 O3 136.22(16) . 3_665 ? 
O4 Ba1 O3 137.40(10) . 3_665 ? 
O4 Ba1 O3 137.40(10) 4_575 3_665 ? 
O7 Ba1 O1 58.17(10) . 4_575 ? 
O4 Ba1 O1 128.67(11) . 4_575 ? 
O4 Ba1 O1 85.62(11) 4_575 4_575 ? 
O3 Ba1 O1 86.89(12) 3_665 4_575 ? 
O7 Ba1 O1 58.17(10) . . ? 
O4 Ba1 O1 85.62(11) . . ? 
O4 Ba1 O1 128.67(11) 4_575 . ? 
O3 Ba1 O1 86.89(12) 3_665 . ? 
O1 Ba1 O1 69.74(15) 4_575 . ? 
O7 Ba1 O4 147.11(10) . 3_565 ? 
O4 Ba1 O4 77.20(13) . 3_565 ? 
O4 Ba1 O4 107.77(8) 4_575 3_565 ? 
O3 Ba1 O4 67.90(13) 3_665 3_565 ? 
O1 Ba1 O4 153.80(10) 4_575 3_565 ? 
O1 Ba1 O4 113.97(11) . 3_565 ? 
O7 Ba1 O4 147.11(10) . 2 ? 
O4 Ba1 O4 107.77(8) . 2 ? 
O4 Ba1 O4 77.20(13) 4_575 2 ? 
O3 Ba1 O4 67.90(13) 3_665 2 ? 
O1 Ba1 O4 113.97(11) 4_575 2 ? 
O1 Ba1 O4 153.80(10) . 2 ? 
O4 Ba1 O4 50.87(15) 3_565 2 ? 
O7 Ba1 O2 99.24(10) . 1_565 ? 
O4 Ba1 O2 149.40(13) . 1_565 ? 
O4 Ba1 O2 73.75(13) 4_575 1_565 ? 
O3 Ba1 O2 69.83(10) 3_665 1_565 ? 
O1 Ba1 O2 49.08(12) 4_575 1_565 ? 
O1 Ba1 O2 114.10(13) . 1_565 ? 
O4 Ba1 O2 112.00(12) 3_565 1_565 ? 
O4 Ba1 O2 64.90(12) 2 1_565 ? 
O7 Ba1 O2 99.24(10) . . ? 
O4 Ba1 O2 73.75(13) . . ? 
O4 Ba1 O2 149.40(13) 4_575 . ? 
O3 Ba1 O2 69.83(10) 3_665 . ? 
O1 Ba1 O2 114.10(13) 4_575 . ? 
O1 Ba1 O2 49.08(12) . . ? 
O4 Ba1 O2 64.90(12) 3_565 . ? 
O4 Ba1 O2 112.00(12) 2 . ? 
O2 Ba1 O2 136.8(2) 1_565 . ? 
O7 Ba1 P2 163.33(11) . 3_565 ? 
O4 Ba1 P2 96.54(9) . 3_565 ? 
O4 Ba1 P2 96.54(9) 4_575 3_565 ? 
O3 Ba1 P2 60.45(13) 3_665 3_565 ? 
O1 Ba1 P2 133.28(7) 4_575 3_565 ? 
O1 Ba1 P2 133.28(7) . 3_565 ? 
O4 Ba1 P2 25.88(8) 3_565 3_565 ? 
O4 Ba1 P2 25.88(8) 2 3_565 ? 
O2 Ba1 P2 86.63(10) 1_565 3_565 ? 
O2 Ba1 P2 86.63(10) . 3_565 ? 
O7 Ba1 P1 79.18(7) . 1_565 ? 
O4 Ba1 P1 146.30(9) . 1_565 ? 
O4 Ba1 P1 80.69(9) 4_575 1_565 ? 
O3 Ba1 P1 75.60(7) 3_665 1_565 ? 
O1 Ba1 P1 24.32(7) 4_575 1_565 ? 
O1 Ba1 P1 90.86(9) . 1_565 ? 
O4 Ba1 P1 133.65(8) 3_565 1_565 ? 
O4 Ba1 P1 89.68(8) 2 1_565 ? 
O2 Ba1 P1 24.91(10) 1_565 1_565 ? 
O2 Ba1 P1 126.85(11) . 1_565 ? 
P2 Ba1 P1 109.83(4) 3_565 1_565 ? 
O2 Ba2 O5 158.16(17) 3_665 3_666 ? 
O2 Ba2 O4 74.15(13) 3_665 4_675 ? 
O5 Ba2 O4 122.34(11) 3_666 4_675 ? 
O2 Ba2 O4 74.15(13) 3_665 1_655 ? 
O5 Ba2 O4 122.34(11) 3_666 1_655 ? 
O4 Ba2 O4 72.86(16) 4_675 1_655 ? 
O2 Ba2 O1 96.19(13) 3_665 . ? 
O5 Ba2 O1 66.21(11) 3_666 . ? 
O4 Ba2 O1 169.84(10) 4_675 . ? 
O4 Ba2 O1 108.00(11) 1_655 . ? 
O2 Ba2 O1 96.19(13) 3_665 4_575 ? 
O5 Ba2 O1 66.21(11) 3_666 4_575 ? 
O4 Ba2 O1 108.00(11) 4_675 4_575 ? 
O4 Ba2 O1 169.84(10) 1_655 4_575 ? 
O1 Ba2 O1 69.31(15) . 4_575 ? 
O2 Ba2 O6 151.68(16) 3_665 3_666 ? 
O5 Ba2 O6 50.15(15) 3_666 3_666 ? 
O4 Ba2 O6 83.19(12) 4_675 3_666 ? 
O4 Ba2 O6 83.19(12) 1_655 3_666 ? 
O1 Ba2 O6 106.97(11) . 3_666 ? 
O1 Ba2 O6 106.97(11) 4_575 3_666 ? 
O2 Ba2 O6 107.66(10) 3_665 1_665 ? 
O5 Ba2 O6 79.37(10) 3_666 1_665 ? 
O4 Ba2 O6 48.77(12) 4_675 1_665 ? 
O4 Ba2 O6 115.42(13) 1_655 1_665 ? 
O1 Ba2 O6 134.54(12) . 1_665 ? 
O1 Ba2 O6 70.07(12) 4_575 1_665 ? 
O6 Ba2 O6 66.99(10) 3_666 1_665 ? 
O2 Ba2 O6 107.66(10) 3_665 1_655 ? 
O5 Ba2 O6 79.37(10) 3_666 1_655 ? 
O4 Ba2 O6 115.42(13) 4_675 1_655 ? 
O4 Ba2 O6 48.77(12) 1_655 1_655 ? 
O1 Ba2 O6 70.07(12) . 1_655 ? 
O1 Ba2 O6 134.54(12) 4_575 1_655 ? 
O6 Ba2 O6 66.99(9) 3_666 1_655 ? 
O6 Ba2 O6 132.81(19) 1_665 1_655 ? 
O2 Ba2 O3 70.86(10) 3_665 . ? 
O5 Ba2 O3 102.46(11) 3_666 . ? 
O4 Ba2 O3 129.33(13) 4_675 . ? 
O4 Ba2 O3 63.13(13) 1_655 . ? 
O1 Ba2 O3 47.24(12) . . ? 
O1 Ba2 O3 111.15(13) 4_575 . ? 
O6 Ba2 O3 113.69(9) 3_666 . ? 
O6 Ba2 O3 178.07(14) 1_665 . ? 
O6 Ba2 O3 47.47(13) 1_655 . ? 
O2 Ba2 O3 70.86(10) 3_665 1_565 ? 
O5 Ba2 O3 102.46(11) 3_666 1_565 ? 
O4 Ba2 O3 63.13(13) 4_675 1_565 ? 
O4 Ba2 O3 129.33(13) 1_655 1_565 ? 
O1 Ba2 O3 111.15(13) . 1_565 ? 
O1 Ba2 O3 47.24(12) 4_575 1_565 ? 
O6 Ba2 O3 113.69(9) 3_666 1_565 ? 
O6 Ba2 O3 47.47(13) 1_665 1_565 ? 
O6 Ba2 O3 178.07(14) 1_655 1_565 ? 
O3 Ba2 O3 132.17(19) . 1_565 ? 
O2 Ba2 P2 178.71(13) 3_665 3_666 ? 
O5 Ba2 P2 23.13(11) 3_666 3_666 ? 
O4 Ba2 P2 104.83(8) 4_675 3_666 ? 
O4 Ba2 P2 104.83(8) 1_655 3_666 ? 
O1 Ba2 P2 84.87(7) . 3_666 ? 
O1 Ba2 P2 84.87(7) 4_575 3_666 ? 
O6 Ba2 P2 27.03(10) 3_666 3_666 ? 
O6 Ba2 P2 71.99(10) 1_665 3_666 ? 
O6 Ba2 P2 71.99(10) 1_655 3_666 ? 
O3 Ba2 P2 109.46(10) . 3_666 ? 
O3 Ba2 P2 109.46(10) 1_565 3_666 ? 
O7 Cu1 O7 180.0(3) 3_666 . ? 
O7 Cu1 O1 91.98(19) 3_666 . ? 
O7 Cu1 O1 88.02(19) . . ? 
O7 Cu1 O1 88.02(19) 3_666 3_666 ? 
O7 Cu1 O1 91.98(19) . 3_666 ? 
O1 Cu1 O1 180.000(1) . 3_666 ? 
O7 Cu1 Cu1 139.99(12) 3_666 2_656 ? 
O7 Cu1 Cu1 40.01(12) . 2_656 ? 
O1 Cu1 Cu1 95.10(10) . 2_656 ? 
O1 Cu1 Cu1 84.90(10) 3_666 2_656 ? 
O7 Cu1 Cu1 40.01(12) 3_666 2_646 ? 
O7 Cu1 Cu1 139.99(12) . 2_646 ? 
O1 Cu1 Cu1 84.90(10) . 2_646 ? 
O1 Cu1 Cu1 95.10(10) 3_666 2_646 ? 
Cu1 Cu1 Cu1 180.0 2_656 2_646 ? 
O7 Cu1 Ba1 137.89(15) 3_666 . ? 
O7 Cu1 Ba1 42.11(15) . . ? 
O1 Cu1 Ba1 47.68(11) . . ? 
O1 Cu1 Ba1 132.32(11) 3_666 . ? 
Cu1 Cu1 Ba1 67.395(18) 2_656 . ? 
Cu1 Cu1 Ba1 112.605(18) 2_646 . ? 
O7 Cu1 Ba1 42.11(15) 3_666 3_666 ? 
O7 Cu1 Ba1 137.89(15) . 3_666 ? 
O1 Cu1 Ba1 132.32(11) . 3_666 ? 
O1 Cu1 Ba1 47.68(11) 3_666 3_666 ? 
Cu1 Cu1 Ba1 112.605(18) 2_656 3_666 ? 
Cu1 Cu1 Ba1 67.395(18) 2_646 3_666 ? 
Ba1 Cu1 Ba1 180.0 . 3_666 ? 
O2 P1 O3 113.3(3) . . ? 
O2 P1 O1 109.65(18) . . ? 
O3 P1 O1 105.89(18) . . ? 
O2 P1 O1 109.65(18) . 4_565 ? 
O3 P1 O1 105.89(18) . 4_565 ? 
O1 P1 O1 112.5(3) . 4_565 ? 
O2 P1 Ba1 60.23(9) . 1_545 ? 
O3 P1 Ba1 118.86(9) . 1_545 ? 
O1 P1 Ba1 134.61(16) . 1_545 ? 
O1 P1 Ba1 49.87(14) 4_565 1_545 ? 
O2 P1 Ba1 60.23(9) . . ? 
O3 P1 Ba1 118.86(9) . . ? 
O1 P1 Ba1 49.87(14) . . ? 
O1 P1 Ba1 134.61(16) 4_565 . ? 
Ba1 P1 Ba1 108.22(7) 1_545 . ? 
O2 P1 Ba2 120.75(10) . . ? 
O3 P1 Ba2 59.17(9) . . ? 
O1 P1 Ba2 47.22(14) . . ? 
O1 P1 Ba2 129.38(16) 4_565 . ? 
Ba1 P1 Ba2 177.93(4) 1_545 . ? 
Ba1 P1 Ba2 73.68(5) . . ? 
O2 P1 Ba2 120.75(10) . 1_545 ? 
O3 P1 Ba2 59.17(9) . 1_545 ? 
O1 P1 Ba2 129.38(16) . 1_545 ? 
O1 P1 Ba2 47.22(14) 4_565 1_545 ? 
Ba1 P1 Ba2 73.68(5) 1_545 1_545 ? 
Ba1 P1 Ba2 177.93(4) . 1_545 ? 
Ba2 P1 Ba2 104.41(7) . 1_545 ? 
O5 P2 O4 115.14(17) . 4_565 ? 
O5 P2 O4 115.14(17) . . ? 
O4 P2 O4 110.6(3) 4_565 . ? 
O5 P2 O6 104.6(3) . . ? 
O4 P2 O6 105.05(19) 4_565 . ? 
O4 P2 O6 105.05(19) . . ? 
O5 P2 Ba1 153.4(2) . 3_565 ? 
O4 P2 Ba1 56.66(15) 4_565 3_565 ? 
O4 P2 Ba1 56.66(15) . 3_565 ? 
O6 P2 Ba1 102.0(2) . 3_565 ? 
O5 P2 Ba2 45.7(2) . 3_666 ? 
O4 P2 Ba2 124.60(15) 4_565 3_666 ? 
O4 P2 Ba2 124.60(15) . 3_666 ? 
O6 P2 Ba2 58.9(2) . 3_666 ? 
Ba1 P2 Ba2 160.93(6) 3_565 3_666 ? 
O5 P2 Ba2 117.27(10) . 1_445 ? 
O4 P2 Ba2 45.44(14) 4_565 1_445 ? 
O4 P2 Ba2 127.57(16) . 1_445 ? 
O6 P2 Ba2 60.32(9) . 1_445 ? 
Ba1 P2 Ba2 76.47(4) 3_565 1_445 ? 
Ba2 P2 Ba2 92.26(3) 3_666 1_445 ? 
O5 P2 Ba2 117.27(10) . 1_455 ? 
O4 P2 Ba2 127.57(16) 4_565 1_455 ? 
O4 P2 Ba2 45.44(14) . 1_455 ? 
O6 P2 Ba2 60.32(9) . 1_455 ? 
Ba1 P2 Ba2 76.47(4) 3_565 1_455 ? 
Ba2 P2 Ba2 92.26(3) 3_666 1_455 ? 
Ba2 P2 Ba2 105.79(7) 1_445 1_455 ? 
P1 O1 Cu1 128.4(2) . . ? 
P1 O1 Ba1 105.80(17) . . ? 
Cu1 O1 Ba1 101.33(14) . . ? 
P1 O1 Ba2 109.62(18) . . ? 
Cu1 O1 Ba2 108.14(14) . . ? 
Ba1 O1 Ba2 99.31(12) . . ? 
P1 O2 Ba2 137.1(3) . 3_665 ? 
P1 O2 Ba1 94.86(13) . 1_545 ? 
Ba2 O2 Ba1 100.46(10) 3_665 1_545 ? 
P1 O2 Ba1 94.86(13) . . ? 
Ba2 O2 Ba1 100.46(10) 3_665 . ? 
Ba1 O2 Ba1 136.8(2) 1_545 . ? 
P1 O3 Ba1 149.7(3) . 3_665 ? 
P1 O3 Ba2 96.57(14) . . ? 
Ba1 O3 Ba2 95.59(11) 3_665 . ? 
P1 O3 Ba2 96.57(14) . 1_545 ? 
Ba1 O3 Ba2 95.59(11) 3_665 1_545 ? 
Ba2 O3 Ba2 132.17(19) . 1_545 ? 
P2 O4 Ba1 133.1(2) . . ? 
P2 O4 Ba2 111.89(19) . 1_455 ? 
Ba1 O4 Ba2 105.30(13) . 1_455 ? 
P2 O4 Ba1 97.46(18) . 3_565 ? 
Ba1 O4 Ba1 102.80(13) . 3_565 ? 
Ba2 O4 Ba1 100.72(11) 1_455 3_565 ? 
P2 O5 Ba2 111.2(3) . 3_666 ? 
P2 O6 Ba2 94.1(2) . 3_666 ? 
P2 O6 Ba2 93.33(13) . 1_445 ? 
Ba2 O6 Ba2 113.01(9) 3_666 1_445 ? 
P2 O6 Ba2 93.33(13) . 1_455 ? 
Ba2 O6 Ba2 113.01(9) 3_666 1_455 ? 
Ba2 O6 Ba2 132.81(19) 1_445 1_455 ? 
Cu1 O7 Cu1 100.0(2) 2_656 . ? 
Cu1 O7 Ba1 109.69(17) 2_656 . ? 
Cu1 O7 Ba1 109.69(17) . . ? 
 
_diffrn_measured_fraction_theta_max    0.991 
_diffrn_reflns_theta_full              27.47 
_diffrn_measured_fraction_theta_full   0.991 
_refine_diff_density_max    1.049 
_refine_diff_density_min   -1.230 
_refine_diff_density_rms    0.252 
