##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section B. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section B, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
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data_1
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2013-07-22
_journal_date_accepted     2013-10-24
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2014
_journal_volume     70
_journal_issue      2
_journal_page_first     236
_journal_page_last     242
_journal_paper_category     FA
_journal_paper_doi     10.1107/S2052519213029357
_journal_coeditor_code     BP5058
_database_code_depnum_ccdc_archive     'CCDC 968425'
_chemical_name_systematic     ?
_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     'Ba2 Ca0.07 Cu3 O6.85 Y0.93'
_chemical_formula_weight     660.39
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     Pmmm
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z'
    'x, -y, -z'
    '-x, y, -z'
    '-x, -y, -z'
    'x, y, -z'
    '-x, y, z'
    'x, -y, z'
_cell_length_a     3.8114(3)
_cell_length_b     3.8712(3)
_cell_length_c     11.6824(7)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     172.37(2)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     293(2)
_exptl_crystal_description     ?
_exptl_crystal_colour     ?
_exptl_crystal_size_max     0.182
_exptl_crystal_size_mid     0.073
_exptl_crystal_size_min     0.013
_exptl_crystal_density_diffrn     6.362
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     291
_exptl_absorpt_coefficient_mu     28.109
_exptl_absorpt_correction_type     ?
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details     ?
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method     ?
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     1081
_diffrn_reflns_av_R_equivalents     0.0441
_diffrn_reflns_av_sigmaI/netI     0.0340
_diffrn_reflns_theta_min     6.99
_diffrn_reflns_theta_max     26.31
_diffrn_reflns_theta_full     26.31
_diffrn_measured_fraction_theta_max     0.963
_diffrn_measured_fraction_theta_full     0.963
_diffrn_reflns_limit_h_min     -4
_diffrn_reflns_limit_h_max     4
_diffrn_reflns_limit_k_min     -4
_diffrn_reflns_limit_k_max     4
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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.
;
_reflns_number_total     234
_reflns_number_gt     220
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0333
_refine_ls_R_factor_gt     0.0318
_refine_ls_wR_factor_gt     0.0810
_refine_ls_wR_factor_ref     0.0825
_refine_ls_goodness_of_fit_ref     1.032
_refine_ls_restrained_S_all     1.032
_refine_ls_number_reflns     234
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0609P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.938
_refine_diff_density_min     -1.324
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef     0.007(2)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
    'Cu' 'Cu' 0.3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Y' 'Y' -2.7962 3.5667
                         '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'
    'Ca' 'Ca' 0.2262 0.3064
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_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     ?
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cu Cu1 0.0000 0.0000 0.0000 0.0133(6) Uani d S 1 8 . .
    Cu Cu2 0.0000 0.0000 0.35530(14) 0.0100(5) Uani d S 1 4 . .
    Ba Ba1 0.5000 0.5000 0.18455(7) 0.0137(5) Uani d S 1 4 . .
    Y Y1 0.5000 0.5000 0.5000 0.0113(8) Uani d SP 0.935(9) 8 . .
    Ca Ca1 0.5000 0.5000 0.5000 0.0113(8) Uani d SP 0.07 8 . .
    O O1 0.0000 0.0000 0.1578(8) 0.020(2) Uani d S 1 4 . .
    O O2 0.5000 0.0000 0.3778(8) 0.0153(17) Uani d S 1 4 . .
    O O3 0.0000 0.5000 0.3777(8) 0.0161(18) Uani d S 1 4 . .
    O O4 0.0000 0.5000 0.0000 0.024(6) Uani d SP 0.85(6) 8 . .
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cu1 O1 5 1.843(9) ?
    Cu1 O1 . 1.843(9) ?
    Cu1 O4 1_545 1.93560(15) ?
    Cu1 O4 . 1.93560(15) ?
    Cu1 Ba1 5 3.4680(5) ?
    Cu1 Ba1 . 3.4680(5) ?
    Cu1 Ba1 5_565 3.4680(5) ?
    Cu1 Ba1 5_655 3.4680(5) ?
    Cu1 Ba1 5_665 3.4680(5) ?
    Cu1 Ba1 1_455 3.4680(5) ?
    Cu1 Ba1 1_545 3.4680(5) ?
    Cu1 Ba1 1_445 3.4680(5) ?
    Cu2 O2 . 1.9237(13) ?
    Cu2 O2 1_455 1.9237(13) ?
    Cu2 O3 . 1.9533(13) ?
    Cu2 O3 1_545 1.9533(13) ?
    Cu2 O1 . 2.307(9) ?
    Cu2 Y1 . 3.1994(9) ?
    Cu2 Ca1 1_445 3.1994(9) ?
    Cu2 Y1 1_445 3.1994(9) ?
    Cu2 Ca1 1_455 3.1994(9) ?
    Cu2 Ca1 1_545 3.1994(9) ?
    Cu2 Y1 1_545 3.1994(9) ?
    Ba1 O1 . 2.7342(10) ?
    Ba1 O1 1_665 2.7342(10) ?
    Ba1 O1 1_565 2.7342(10) ?
    Ba1 O1 1_655 2.7342(10) ?
    Ba1 O4 . 2.8775(6) ?
    Ba1 O4 1_655 2.8775(6) ?
    Ba1 O3 1_655 2.954(7) ?
    Ba1 O3 . 2.954(7) ?
    Ba1 O2 1_565 2.974(7) ?
    Ba1 O2 . 2.974(7) ?
    Ba1 Cu2 1_665 3.3700(9) ?
    Ba1 Cu2 1_565 3.3700(9) ?
    Y1 O3 . 2.382(6) ?
    Y1 O3 5_666 2.382(6) ?
    Y1 O3 1_655 2.382(6) ?
    Y1 O3 5_566 2.382(6) ?
    Y1 O2 . 2.405(5) ?
    Y1 O2 5_666 2.405(5) ?
    Y1 O2 5_656 2.405(5) ?
    Y1 O2 1_565 2.405(5) ?
    Y1 Cu2 5_666 3.1994(9) ?
    Y1 Cu2 1_665 3.1994(9) ?
    Y1 Cu2 5_556 3.1994(9) ?
    O1 Ba1 1_445 2.7342(10) ?
    O1 Ba1 1_455 2.7342(10) ?
    O1 Ba1 1_545 2.7342(10) ?
    O2 Cu2 1_655 1.9237(13) ?
    O2 Ca1 1_545 2.405(5) ?
    O2 Y1 1_545 2.405(5) ?
    O2 Ba1 1_545 2.974(7) ?
    O3 Cu2 1_565 1.9533(13) ?
    O3 Ca1 1_455 2.382(6) ?
    O3 Y1 1_455 2.382(6) ?
    O3 Ba1 1_455 2.954(7) ?
    O4 Cu1 1_565 1.93560(15) ?
    O4 Ba1 5_565 2.8775(6) ?
    O4 Ba1 5_665 2.8775(6) ?
    O4 Ba1 1_455 2.8775(6) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Cu1 O1 5 . 180.0 ?
    O1 Cu1 O4 5 1_545 90.0 ?
    O1 Cu1 O4 . 1_545 90.0 ?
    O1 Cu1 O4 5 . 90.0 ?
    O1 Cu1 O4 . . 90.0 ?
    O4 Cu1 O4 1_545 . 180.0 ?
    O1 Cu1 Ba1 5 5 51.560(11) ?
    O1 Cu1 Ba1 . 5 128.440(11) ?
    O4 Cu1 Ba1 1_545 5 56.073(6) ?
    O4 Cu1 Ba1 . 5 123.927(6) ?
    O1 Cu1 Ba1 5 . 128.440(11) ?
    O1 Cu1 Ba1 . . 51.560(11) ?
    O4 Cu1 Ba1 1_545 . 123.927(6) ?
    O4 Cu1 Ba1 . . 56.073(6) ?
    Ba1 Cu1 Ba1 5 . 180.00(2) ?
    O1 Cu1 Ba1 5 5_565 51.560(11) ?
    O1 Cu1 Ba1 . 5_565 128.440(11) ?
    O4 Cu1 Ba1 1_545 5_565 123.927(6) ?
    O4 Cu1 Ba1 . 5_565 56.073(6) ?
    Ba1 Cu1 Ba1 5 5_565 67.854(12) ?
    Ba1 Cu1 Ba1 . 5_565 112.146(12) ?
    O1 Cu1 Ba1 5 5_655 51.560(11) ?
    O1 Cu1 Ba1 . 5_655 128.440(11) ?
    O4 Cu1 Ba1 1_545 5_655 56.073(6) ?
    O4 Cu1 Ba1 . 5_655 123.927(6) ?
    Ba1 Cu1 Ba1 5 5_655 66.668(12) ?
    Ba1 Cu1 Ba1 . 5_655 113.332(12) ?
    Ba1 Cu1 Ba1 5_565 5_655 103.12(2) ?
    O1 Cu1 Ba1 5 5_665 51.560(11) ?
    O1 Cu1 Ba1 . 5_665 128.440(11) ?
    O4 Cu1 Ba1 1_545 5_665 123.927(6) ?
    O4 Cu1 Ba1 . 5_665 56.073(6) ?
    Ba1 Cu1 Ba1 5 5_665 103.12(2) ?
    Ba1 Cu1 Ba1 . 5_665 76.88(2) ?
    Ba1 Cu1 Ba1 5_565 5_665 66.668(12) ?
    Ba1 Cu1 Ba1 5_655 5_665 67.854(12) ?
    O1 Cu1 Ba1 5 1_455 128.440(11) ?
    O1 Cu1 Ba1 . 1_455 51.560(11) ?
    O4 Cu1 Ba1 1_545 1_455 123.927(6) ?
    O4 Cu1 Ba1 . 1_455 56.073(6) ?
    Ba1 Cu1 Ba1 5 1_455 113.332(12) ?
    Ba1 Cu1 Ba1 . 1_455 66.668(12) ?
    Ba1 Cu1 Ba1 5_565 1_455 76.88(2) ?
    Ba1 Cu1 Ba1 5_655 1_455 180.0 ?
    Ba1 Cu1 Ba1 5_665 1_455 112.146(12) ?
    O1 Cu1 Ba1 5 1_545 128.440(11) ?
    O1 Cu1 Ba1 . 1_545 51.560(11) ?
    O4 Cu1 Ba1 1_545 1_545 56.073(6) ?
    O4 Cu1 Ba1 . 1_545 123.927(6) ?
    Ba1 Cu1 Ba1 5 1_545 112.146(12) ?
    Ba1 Cu1 Ba1 . 1_545 67.854(12) ?
    Ba1 Cu1 Ba1 5_565 1_545 180.0 ?
    Ba1 Cu1 Ba1 5_655 1_545 76.88(2) ?
    Ba1 Cu1 Ba1 5_665 1_545 113.332(12) ?
    Ba1 Cu1 Ba1 1_455 1_545 103.12(2) ?
    O1 Cu1 Ba1 5 1_445 128.440(11) ?
    O1 Cu1 Ba1 . 1_445 51.560(11) ?
    O4 Cu1 Ba1 1_545 1_445 56.073(6) ?
    O4 Cu1 Ba1 . 1_445 123.927(6) ?
    Ba1 Cu1 Ba1 5 1_445 76.88(2) ?
    Ba1 Cu1 Ba1 . 1_445 103.12(2) ?
    Ba1 Cu1 Ba1 5_565 1_445 113.332(12) ?
    Ba1 Cu1 Ba1 5_655 1_445 112.146(12) ?
    Ba1 Cu1 Ba1 5_665 1_445 180.0 ?
    Ba1 Cu1 Ba1 1_455 1_445 67.854(12) ?
    Ba1 Cu1 Ba1 1_545 1_445 66.668(12) ?
    O2 Cu2 O2 . 1_455 164.3(5) ?
    O2 Cu2 O3 . . 88.95(6) ?
    O2 Cu2 O3 1_455 . 88.95(6) ?
    O2 Cu2 O3 . 1_545 88.95(6) ?
    O2 Cu2 O3 1_455 1_545 88.95(6) ?
    O3 Cu2 O3 . 1_545 164.6(6) ?
    O2 Cu2 O1 . . 97.8(3) ?
    O2 Cu2 O1 1_455 . 97.8(3) ?
    O3 Cu2 O1 . . 97.7(3) ?
    O3 Cu2 O1 1_545 . 97.7(3) ?
    O2 Cu2 Y1 . . 48.53(16) ?
    O2 Cu2 Y1 1_455 . 121.2(2) ?
    O3 Cu2 Y1 . . 47.90(16) ?
    O3 Cu2 Y1 1_545 . 121.9(2) ?
    O1 Cu2 Y1 . . 121.90(3) ?
    O2 Cu2 Ca1 . 1_445 121.2(2) ?
    O2 Cu2 Ca1 1_455 1_445 48.53(16) ?
    O3 Cu2 Ca1 . 1_445 121.9(2) ?
    O3 Cu2 Ca1 1_545 1_445 47.90(17) ?
    O1 Cu2 Ca1 . 1_445 121.90(3) ?
    Y1 Cu2 Ca1 . 1_445 116.21(5) ?
    O2 Cu2 Y1 . 1_445 121.2(2) ?
    O2 Cu2 Y1 1_455 1_445 48.53(16) ?
    O3 Cu2 Y1 . 1_445 121.9(2) ?
    O3 Cu2 Y1 1_545 1_445 47.90(17) ?
    O1 Cu2 Y1 . 1_445 121.90(3) ?
    Y1 Cu2 Y1 . 1_445 116.21(5) ?
    Ca1 Cu2 Y1 1_445 1_445 0.0 ?
    O2 Cu2 Ca1 . 1_455 121.2(2) ?
    O2 Cu2 Ca1 1_455 1_455 48.53(16) ?
    O3 Cu2 Ca1 . 1_455 47.90(17) ?
    O3 Cu2 Ca1 1_545 1_455 121.9(2) ?
    O1 Cu2 Ca1 . 1_455 121.90(3) ?
    Y1 Cu2 Ca1 . 1_455 73.12(2) ?
    Ca1 Cu2 Ca1 1_445 1_455 74.46(2) ?
    Y1 Cu2 Ca1 1_445 1_455 74.46(2) ?
    O2 Cu2 Ca1 . 1_545 48.53(16) ?
    O2 Cu2 Ca1 1_455 1_545 121.2(2) ?
    O3 Cu2 Ca1 . 1_545 121.9(2) ?
    O3 Cu2 Ca1 1_545 1_545 47.90(17) ?
    O1 Cu2 Ca1 . 1_545 121.90(3) ?
    Y1 Cu2 Ca1 . 1_545 74.46(2) ?
    Ca1 Cu2 Ca1 1_445 1_545 73.12(2) ?
    Y1 Cu2 Ca1 1_445 1_545 73.12(2) ?
    Ca1 Cu2 Ca1 1_455 1_545 116.21(5) ?
    O2 Cu2 Y1 . 1_545 48.53(16) ?
    O2 Cu2 Y1 1_455 1_545 121.2(2) ?
    O3 Cu2 Y1 . 1_545 121.9(2) ?
    O3 Cu2 Y1 1_545 1_545 47.90(17) ?
    O1 Cu2 Y1 . 1_545 121.90(3) ?
    Y1 Cu2 Y1 . 1_545 74.46(2) ?
    Ca1 Cu2 Y1 1_445 1_545 73.12(2) ?
    Y1 Cu2 Y1 1_445 1_545 73.12(2) ?
    Ca1 Cu2 Y1 1_455 1_545 116.21(5) ?
    Ca1 Cu2 Y1 1_545 1_545 0.0 ?
    O1 Ba1 O1 . 1_665 166.9(4) ?
    O1 Ba1 O1 . 1_565 90.13(4) ?
    O1 Ba1 O1 1_665 1_565 88.37(4) ?
    O1 Ba1 O1 . 1_655 88.37(4) ?
    O1 Ba1 O1 1_665 1_655 90.13(4) ?
    O1 Ba1 O1 1_565 1_655 166.9(4) ?
    O1 Ba1 O4 . . 56.82(15) ?
    O1 Ba1 O4 1_665 . 112.08(16) ?
    O1 Ba1 O4 1_565 . 56.82(15) ?
    O1 Ba1 O4 1_655 . 112.08(16) ?
    O1 Ba1 O4 . 1_655 112.08(16) ?
    O1 Ba1 O4 1_665 1_655 56.82(15) ?
    O1 Ba1 O4 1_565 1_655 112.08(16) ?
    O1 Ba1 O4 1_655 1_655 56.82(15) ?
    O4 Ba1 O4 . 1_655 82.95(2) ?
    O1 Ba1 O3 . 1_655 122.48(17) ?
    O1 Ba1 O3 1_665 1_655 68.76(18) ?
    O1 Ba1 O3 1_565 1_655 122.48(17) ?
    O1 Ba1 O3 1_655 1_655 68.76(18) ?
    O4 Ba1 O3 . 1_655 178.71(12) ?
    O4 Ba1 O3 1_655 1_655 98.35(12) ?
    O1 Ba1 O3 . . 68.76(18) ?
    O1 Ba1 O3 1_665 . 122.48(17) ?
    O1 Ba1 O3 1_565 . 68.76(18) ?
    O1 Ba1 O3 1_655 . 122.48(17) ?
    O4 Ba1 O3 . . 98.35(12) ?
    O4 Ba1 O3 1_655 . 178.71(12) ?
    O3 Ba1 O3 1_655 . 80.4(2) ?
    O1 Ba1 O2 . 1_565 123.20(17) ?
    O1 Ba1 O2 1_665 1_565 68.04(17) ?
    O1 Ba1 O2 1_565 1_565 68.04(17) ?
    O1 Ba1 O2 1_655 1_565 123.20(17) ?
    O4 Ba1 O2 . 1_565 124.67(7) ?
    O4 Ba1 O2 1_655 1_565 124.67(7) ?
    O3 Ba1 O2 1_655 1_565 54.55(11) ?
    O3 Ba1 O2 . 1_565 54.55(11) ?
    O1 Ba1 O2 . . 68.04(17) ?
    O1 Ba1 O2 1_665 . 123.20(17) ?
    O1 Ba1 O2 1_565 . 123.20(17) ?
    O1 Ba1 O2 1_655 . 68.04(17) ?
    O4 Ba1 O2 . . 124.67(7) ?
    O4 Ba1 O2 1_655 . 124.67(7) ?
    O3 Ba1 O2 1_655 . 54.55(11) ?
    O3 Ba1 O2 . . 54.55(11) ?
    O2 Ba1 O2 1_565 . 81.2(2) ?
    O1 Ba1 Cu2 . 1_665 150.27(19) ?
    O1 Ba1 Cu2 1_665 1_665 42.86(19) ?
    O1 Ba1 Cu2 1_565 1_665 93.16(11) ?
    O1 Ba1 Cu2 1_655 1_665 94.60(11) ?
    O4 Ba1 Cu2 . 1_665 144.884(12) ?
    O4 Ba1 Cu2 1_655 1_665 93.96(2) ?
    O3 Ba1 Cu2 1_655 1_665 35.208(17) ?
    O3 Ba1 Cu2 . 1_665 84.99(10) ?
    O2 Ba1 Cu2 1_565 1_665 34.594(16) ?
    O2 Ba1 Cu2 . 1_665 85.67(10) ?
    O1 Ba1 Cu2 . 1_565 94.60(11) ?
    O1 Ba1 Cu2 1_665 1_565 93.16(11) ?
    O1 Ba1 Cu2 1_565 1_565 42.86(19) ?
    O1 Ba1 Cu2 1_655 1_565 150.27(19) ?
    O4 Ba1 Cu2 . 1_565 93.96(2) ?
    O4 Ba1 Cu2 1_655 1_565 144.884(12) ?
    O3 Ba1 Cu2 1_655 1_565 84.99(10) ?
    O3 Ba1 Cu2 . 1_565 35.208(17) ?
    O2 Ba1 Cu2 1_565 1_565 34.594(17) ?
    O2 Ba1 Cu2 . 1_565 85.67(10) ?
    Cu2 Ba1 Cu2 1_665 1_565 68.87(2) ?
    O3 Y1 O3 . 5_666 180.0000(10) ?
    O3 Y1 O3 . 1_655 106.3(4) ?
    O3 Y1 O3 5_666 1_655 73.7(4) ?
    O3 Y1 O3 . 5_566 73.7(4) ?
    O3 Y1 O3 5_666 5_566 106.3(4) ?
    O3 Y1 O3 1_655 5_566 180.0 ?
    O3 Y1 O2 . . 69.14(14) ?
    O3 Y1 O2 5_666 . 110.86(14) ?
    O3 Y1 O2 1_655 . 69.14(14) ?
    O3 Y1 O2 5_566 . 110.86(14) ?
    O3 Y1 O2 . 5_666 110.86(14) ?
    O3 Y1 O2 5_666 5_666 69.14(14) ?
    O3 Y1 O2 1_655 5_666 110.86(14) ?
    O3 Y1 O2 5_566 5_666 69.14(14) ?
    O2 Y1 O2 . 5_666 180.0000(10) ?
    O3 Y1 O2 . 5_656 110.86(14) ?
    O3 Y1 O2 5_666 5_656 69.14(14) ?
    O3 Y1 O2 1_655 5_656 110.86(14) ?
    O3 Y1 O2 5_566 5_656 69.14(14) ?
    O2 Y1 O2 . 5_656 72.8(4) ?
    O2 Y1 O2 5_666 5_656 107.2(4) ?
    O3 Y1 O2 . 1_565 69.14(14) ?
    O3 Y1 O2 5_666 1_565 110.86(14) ?
    O3 Y1 O2 1_655 1_565 69.14(14) ?
    O3 Y1 O2 5_566 1_565 110.86(14) ?
    O2 Y1 O2 . 1_565 107.2(4) ?
    O2 Y1 O2 5_666 1_565 72.8(4) ?
    O2 Y1 O2 5_656 1_565 180.0 ?
    O3 Y1 Cu2 . . 37.48(2) ?
    O3 Y1 Cu2 5_666 . 142.52(2) ?
    O3 Y1 Cu2 1_655 . 99.19(14) ?
    O3 Y1 Cu2 5_566 . 80.81(14) ?
    O2 Y1 Cu2 . . 36.82(2) ?
    O2 Y1 Cu2 5_666 . 143.18(2) ?
    O2 Y1 Cu2 5_656 . 80.03(14) ?
    O2 Y1 Cu2 1_565 . 99.97(14) ?
    O3 Y1 Cu2 . 5_666 142.52(2) ?
    O3 Y1 Cu2 5_666 5_666 37.48(2) ?
    O3 Y1 Cu2 1_655 5_666 80.81(14) ?
    O3 Y1 Cu2 5_566 5_666 99.19(14) ?
    O2 Y1 Cu2 . 5_666 143.18(2) ?
    O2 Y1 Cu2 5_666 5_666 36.82(2) ?
    O2 Y1 Cu2 5_656 5_666 99.97(14) ?
    O2 Y1 Cu2 1_565 5_666 80.03(14) ?
    Cu2 Y1 Cu2 . 5_666 180.0 ?
    O3 Y1 Cu2 . 1_665 99.19(14) ?
    O3 Y1 Cu2 5_666 1_665 80.81(15) ?
    O3 Y1 Cu2 1_655 1_665 37.48(2) ?
    O3 Y1 Cu2 5_566 1_665 142.52(2) ?
    O2 Y1 Cu2 . 1_665 99.97(14) ?
    O2 Y1 Cu2 5_666 1_665 80.03(14) ?
    O2 Y1 Cu2 5_656 1_665 143.18(2) ?
    O2 Y1 Cu2 1_565 1_665 36.82(2) ?
    Cu2 Y1 Cu2 . 1_665 116.21(5) ?
    Cu2 Y1 Cu2 5_666 1_665 63.79(5) ?
    O3 Y1 Cu2 . 5_556 80.81(14) ?
    O3 Y1 Cu2 5_666 5_556 99.19(15) ?
    O3 Y1 Cu2 1_655 5_556 142.52(2) ?
    O3 Y1 Cu2 5_566 5_556 37.48(2) ?
    O2 Y1 Cu2 . 5_556 80.03(14) ?
    O2 Y1 Cu2 5_666 5_556 99.97(14) ?
    O2 Y1 Cu2 5_656 5_556 36.82(2) ?
    O2 Y1 Cu2 1_565 5_556 143.18(2) ?
    Cu2 Y1 Cu2 . 5_556 63.79(5) ?
    Cu2 Y1 Cu2 5_666 5_556 116.21(5) ?
    Cu2 Y1 Cu2 1_665 5_556 180.0 ?
    Cu1 O1 Cu2 . . 180.0 ?
    Cu1 O1 Ba1 . . 96.56(18) ?
    Cu2 O1 Ba1 . . 83.44(18) ?
    Cu1 O1 Ba1 . 1_445 96.56(18) ?
    Cu2 O1 Ba1 . 1_445 83.44(18) ?
    Ba1 O1 Ba1 . 1_445 166.9(4) ?
    Cu1 O1 Ba1 . 1_455 96.56(18) ?
    Cu2 O1 Ba1 . 1_455 83.44(18) ?
    Ba1 O1 Ba1 . 1_455 88.37(4) ?
    Ba1 O1 Ba1 1_445 1_455 90.13(4) ?
    Cu1 O1 Ba1 . 1_545 96.56(18) ?
    Cu2 O1 Ba1 . 1_545 83.44(18) ?
    Ba1 O1 Ba1 . 1_545 90.13(4) ?
    Ba1 O1 Ba1 1_445 1_545 88.37(4) ?
    Ba1 O1 Ba1 1_455 1_545 166.9(4) ?
    Cu2 O2 Cu2 . 1_655 164.3(5) ?
    Cu2 O2 Y1 . . 94.65(14) ?
    Cu2 O2 Y1 1_655 . 94.65(14) ?
    Cu2 O2 Ca1 . 1_545 94.65(14) ?
    Cu2 O2 Ca1 1_655 1_545 94.65(14) ?
    Y1 O2 Ca1 . 1_545 107.2(4) ?
    Cu2 O2 Y1 . 1_545 94.65(14) ?
    Cu2 O2 Y1 1_655 1_545 94.65(14) ?
    Y1 O2 Y1 . 1_545 107.2(4) ?
    Ca1 O2 Y1 1_545 1_545 0.0 ?
    Cu2 O2 Ba1 . 1_545 84.1(2) ?
    Cu2 O2 Ba1 1_655 1_545 84.1(2) ?
    Y1 O2 Ba1 . 1_545 167.0(3) ?
    Ca1 O2 Ba1 1_545 1_545 85.80(6) ?
    Y1 O2 Ba1 1_545 1_545 85.80(6) ?
    Cu2 O2 Ba1 . . 84.1(2) ?
    Cu2 O2 Ba1 1_655 . 84.1(2) ?
    Y1 O2 Ba1 . . 85.80(6) ?
    Ca1 O2 Ba1 1_545 . 167.0(3) ?
    Y1 O2 Ba1 1_545 . 167.0(3) ?
    Ba1 O2 Ba1 1_545 . 81.2(2) ?
    Cu2 O3 Cu2 . 1_565 164.6(6) ?
    Cu2 O3 Y1 . . 94.62(15) ?
    Cu2 O3 Y1 1_565 . 94.62(15) ?
    Cu2 O3 Ca1 . 1_455 94.62(15) ?
    Cu2 O3 Ca1 1_565 1_455 94.62(15) ?
    Y1 O3 Ca1 . 1_455 106.3(4) ?
    Cu2 O3 Y1 . 1_455 94.62(15) ?
    Cu2 O3 Y1 1_565 1_455 94.62(15) ?
    Y1 O3 Y1 . 1_455 106.3(4) ?
    Ca1 O3 Y1 1_455 1_455 0.0 ?
    Cu2 O3 Ba1 . 1_455 84.1(2) ?
    Cu2 O3 Ba1 1_565 1_455 84.1(2) ?
    Y1 O3 Ba1 . 1_455 167.0(3) ?
    Ca1 O3 Ba1 1_455 1_455 86.67(7) ?
    Y1 O3 Ba1 1_455 1_455 86.67(7) ?
    Cu2 O3 Ba1 . . 84.1(2) ?
    Cu2 O3 Ba1 1_565 . 84.1(2) ?
    Y1 O3 Ba1 . . 86.67(7) ?
    Ca1 O3 Ba1 1_455 . 167.0(3) ?
    Y1 O3 Ba1 1_455 . 167.0(3) ?
    Ba1 O3 Ba1 1_455 . 80.4(2) ?
    Cu1 O4 Cu1 1_565 . 180.0 ?
    Cu1 O4 Ba1 1_565 5_565 90.0 ?
    Cu1 O4 Ba1 . 5_565 90.0 ?
    Cu1 O4 Ba1 1_565 . 90.0 ?
    Cu1 O4 Ba1 . . 90.0 ?
    Ba1 O4 Ba1 5_565 . 180.00(2) ?
    Cu1 O4 Ba1 1_565 5_665 90.0 ?
    Cu1 O4 Ba1 . 5_665 90.0 ?
    Ba1 O4 Ba1 5_565 5_665 82.95(2) ?
    Ba1 O4 Ba1 . 5_665 97.05(2) ?
    Cu1 O4 Ba1 1_565 1_455 90.0 ?
    Cu1 O4 Ba1 . 1_455 90.0 ?
    Ba1 O4 Ba1 5_565 1_455 97.05(2) ?
    Ba1 O4 Ba1 . 1_455 82.95(2) ?
    Ba1 O4 Ba1 5_665 1_455 180.0 ?
data_2
_audit_creation_method     SHELXL-97
_publ_contact_author_name     'Prof. Giuliana Gervasio'
_publ_contact_author_address
;Dipartimento di Chimica and Centro interdipartimentale
di Cristallografia Diffrattometrica (CrisDi)
Università degli Studi di Torino
Via P. Giuria 7
10125, Turin
Italy
;
_publ_contact_author_email     giuliana.gervasio@unito.it
_publ_contact_author_phone     116707504
loop_
    _publ_author_name
    _publ_author_address
    'Bertolotti, Federica'
;Dipartimento di Chimica and Centro interdipartimentale
di Cristallografia Diffrattometrica (CrisDi)
University of Turin
Via P. Giuria 7
10125, Turin
Italy
;
    'Leandro Calore'
;Dipartimento di Chimica and Centro interdipartimentale
di Cristallografia Diffrattometrica (CrisDi)
University of Turin
Via P. Giuria 7
10125, Turin
Italy
;
    'Angelo Agostino'
;Dipartimento di Chimica and Centro interdipartimentale
di Cristallografia Diffrattometrica (CrisDi)
University of Turin
Via P. Giuria 7
10125, Turin
Italy
;
    'Marco Truccato'
; Dipartimento di Fisica
University of Turin
Via P. Giuria 1
10125, Turin
Italy
;
    'Lorenza Operti'
;Dipartimento di Chimica
University of Turin
Via P. Giuria 7
10125, Turin
Italy
;
_database_code_depnum_ccdc_archive     'CCDC 968426'
_chemical_formula_moiety     'Al0.06 Cu2.94 O6 Y0.94, 0.81(O), 2(Ba), 0.06(Ca)'
_chemical_formula_sum     'Al0.06 Ba2 Ca0.06 Cu2.94 O6.81 Y0.94'
_chemical_formula_weight     657.80
_symmetry_cell_setting     orthorhombic
_space_group_name_H-M_alt     'P m m m'
_space_group_name_Hall     '-P 2 2'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z'
    'x, -y, -z'
    '-x, y, -z'
    '-x, -y, -z'
    'x, y, -z'
    '-x, y, z'
    'x, -y, z'
_cell_length_a     3.8380(2)
_cell_length_b     3.8735(2)
_cell_length_c     11.6947(5)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     173.859(15)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     1360
_cell_measurement_theta_min     6.3052
_cell_measurement_theta_max     30.4138
_cell_measurement_temperature     293(2)
_exptl_crystal_size_max     0.2053
_exptl_crystal_size_mid     0.0348
_exptl_crystal_size_min     0.0161
_exptl_crystal_density_diffrn     6.285
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     290
_exptl_absorpt_coefficient_mu     27.772
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_correction_T_min     0.326
_exptl_absorpt_correction_T_max     0.639
_exptl_special_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector_area_resol_mean     10.2890
_diffrn_reflns_number     1677
_diffrn_reflns_av_R_equivalents     0.0259
_diffrn_reflns_av_sigmaI/netI     0.0170
_diffrn_reflns_theta_min     6.32
_diffrn_reflns_theta_max     30.48
_diffrn_reflns_theta_full     30.48
_diffrn_measured_fraction_theta_max     0.981
_diffrn_measured_fraction_theta_full     0.981
_diffrn_reflns_limit_h_min     -4
_diffrn_reflns_limit_h_max     5
_diffrn_reflns_limit_k_min     -5
_diffrn_reflns_limit_k_max     5
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     16
_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.
;
_reflns_number_total     353
_reflns_number_gt     337
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0189
_refine_ls_R_factor_gt     0.0182
_refine_ls_wR_factor_gt     0.0501
_refine_ls_wR_factor_ref     0.0505
_refine_ls_goodness_of_fit_ref     1.080
_refine_ls_restrained_S_all     1.080
_refine_ls_number_reflns     353
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0361P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.903
_refine_diff_density_min     -0.860
_refine_ls_extinction_method     none
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'
    'Cu' 'Cu' 0.3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Y' 'Y' -2.7962 3.5667
                         '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'
    'Al' 'Al' 0.0645 0.0514
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ca' 'Ca' 0.2262 0.3064
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 1997)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cu Cu1 0.0000 0.0000 0.0000 0.0113(3) Uani d SP 0.943(5) 8 . .
    Cu Cu2 0.0000 0.0000 0.35628(6) 0.00776(17) Uani d S 1 4 . .
    Y Y1 -0.5000 0.5000 0.5000 0.0081(2) Uani d SP 0.935(4) 8 . .
    Ba Ba1 0.5000 -0.5000 0.18585(3) 0.01198(14) Uani d S 1 4 . .
    Ca Ca1 -0.5000 0.5000 0.5000 0.0081(2) Uani d SP 0.06 8 . .
    Al Al1 0.0000 0.0000 0.35628(6) 0.00776(17) Uani d SP 0.03 4 . .
    O O1 0.0000 0.0000 0.1584(4) 0.0212(8) Uani d S 1 4 . .
    O O2 -0.5000 0.0000 0.3777(4) 0.0098(6) Uani d S 1 4 . .
    O O3 0.0000 0.5000 0.3775(4) 0.0106(7) Uani d S 1 4 . .
    O O4 0.0000 0.5000 0.0000 0.017(3) Uani d SP 0.65(2) 8 . .
    O O5 0.5000 0.0000 0.0000 0.012(6) Uiso d SP 0.16 8 . .
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cu1 O1 . 1.852(5) ?
    Cu1 O1 5 1.852(5) ?
    Cu1 O5 1_455 1.9190 ?
    Cu1 O5 . 1.9190 ?
    Cu1 O4 . 1.9367 ?
    Cu1 O4 1_545 1.9367 ?
    Cu1 Ba1 5_545 3.4868(2) ?
    Cu1 Ba1 1_565 3.4868(2) ?
    Cu1 Ba1 5 3.4868(2) ?
    Cu1 Ba1 5_645 3.4868(2) ?
    Cu1 Ba1 5_655 3.4868(2) ?
    Cu1 Ba1 . 3.4868(2) ?
    Cu2 O2 1_655 1.9352(6) ?
    Cu2 O2 . 1.9352(5) ?
    Cu2 O3 . 1.9525(6) ?
    Cu2 O3 1_545 1.9525(6) ?
    Cu2 O1 . 2.314(5) ?
    Cu2 Ca1 1_655 3.2029(4) ?
    Cu2 Y1 1_655 3.2029(4) ?
    Cu2 Ca1 1_545 3.2029(4) ?
    Cu2 Y1 1_545 3.2029(4) ?
    Cu2 Y1 . 3.2029(4) ?
    Cu2 Ca1 1_645 3.2029(4) ?
    Y1 O3 1_455 2.395(3) ?
    Y1 O3 5_566 2.395(3) ?
    Y1 O3 . 2.395(3) ?
    Y1 O3 5_466 2.395(3) ?
    Y1 O2 . 2.408(2) ?
    Y1 O2 5_466 2.408(2) ?
    Y1 O2 1_565 2.408(2) ?
    Y1 O2 5_456 2.408(2) ?
    Y1 Cu2 1_455 3.2029(4) ?
    Y1 Al1 5_566 3.2029(4) ?
    Y1 Al1 1_455 3.2029(4) ?
    Y1 Cu2 5_566 3.2029(4) ?
    Ba1 O1 1_545 2.7453(5) ?
    Ba1 O1 1_655 2.7453(5) ?
    Ba1 O1 1_645 2.7453(5) ?
    Ba1 O1 . 2.7453(5) ?
    Ba1 O4 1_545 2.8994(3) ?
    Ba1 O4 1_645 2.8994(3) ?
    Ba1 O5 1_545 2.9112(3) ?
    Ba1 O5 . 2.9112(3) ?
    Ba1 O3 1_645 2.950(3) ?
    Ba1 O3 1_545 2.950(3) ?
    Ba1 O2 1_655 2.964(3) ?
    Ba1 O2 1_645 2.964(3) ?
    O1 Ba1 1_565 2.7453(5) ?
    O1 Ba1 1_455 2.7453(5) ?
    O1 Ba1 1_465 2.7453(5) ?
    O2 Al1 1_455 1.9352(5) ?
    O2 Cu2 1_455 1.9352(5) ?
    O2 Y1 1_545 2.408(2) ?
    O2 Ca1 1_545 2.408(2) ?
    O2 Ba1 1_455 2.964(3) ?
    O2 Ba1 1_465 2.964(3) ?
    O3 Al1 1_565 1.9525(6) ?
    O3 Cu2 1_565 1.9525(6) ?
    O3 Ca1 1_655 2.395(3) ?
    O3 Y1 1_655 2.395(3) ?
    O3 Ba1 1_465 2.950(3) ?
    O3 Ba1 1_565 2.950(3) ?
    O4 Cu1 1_565 1.9367 ?
    O4 Ba1 5 2.8994(3) ?
    O4 Ba1 1_565 2.8994(3) ?
    O4 Ba1 5_655 2.8994(3) ?
    O4 Ba1 1_465 2.8994(3) ?
    O5 Cu1 1_655 1.9190 ?
    O5 Ba1 5_645 2.9112(3) ?
    O5 Ba1 1_565 2.9112(3) ?
    O5 Ba1 5_655 2.9112(3) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Cu1 O1 . 5 180.0 ?
    O1 Cu1 O5 . 1_455 90.0 ?
    O1 Cu1 O5 5 1_455 90.0 ?
    O1 Cu1 O5 . . 90.0 ?
    O1 Cu1 O5 5 . 90.0 ?
    O5 Cu1 O5 1_455 . 180.0 ?
    O1 Cu1 O4 . . 90.0 ?
    O1 Cu1 O4 5 . 90.0 ?
    O5 Cu1 O4 1_455 . 90.0 ?
    O5 Cu1 O4 . . 90.0 ?
    O1 Cu1 O4 . 1_545 90.0 ?
    O1 Cu1 O4 5 1_545 90.0 ?
    O5 Cu1 O4 1_455 1_545 90.0 ?
    O5 Cu1 O4 . 1_545 90.0 ?
    O4 Cu1 O4 . 1_545 180.0 ?
    O1 Cu1 Ba1 . 5_545 128.561(5) ?
    O1 Cu1 Ba1 5 5_545 51.439(5) ?
    O5 Cu1 Ba1 1_455 5_545 56.608(3) ?
    O5 Cu1 Ba1 . 5_545 123.392(3) ?
    O4 Cu1 Ba1 . 5_545 123.742(3) ?
    O4 Cu1 Ba1 1_545 5_545 56.258(3) ?
    O1 Cu1 Ba1 . 1_565 51.439(5) ?
    O1 Cu1 Ba1 5 1_565 128.561(5) ?
    O5 Cu1 Ba1 1_455 1_565 123.392(3) ?
    O5 Cu1 Ba1 . 1_565 56.608(3) ?
    O4 Cu1 Ba1 . 1_565 56.258(3) ?
    O4 Cu1 Ba1 1_545 1_565 123.742(3) ?
    Ba1 Cu1 Ba1 5_545 1_565 180.0 ?
    O1 Cu1 Ba1 . 5 128.561(5) ?
    O1 Cu1 Ba1 5 5 51.439(5) ?
    O5 Cu1 Ba1 1_455 5 56.608(3) ?
    O5 Cu1 Ba1 . 5 123.392(3) ?
    O4 Cu1 Ba1 . 5 56.258(3) ?
    O4 Cu1 Ba1 1_545 5 123.742(3) ?
    Ba1 Cu1 Ba1 5_545 5 67.485(6) ?
    Ba1 Cu1 Ba1 1_565 5 112.515(6) ?
    O1 Cu1 Ba1 . 5_645 128.561(5) ?
    O1 Cu1 Ba1 5 5_645 51.439(5) ?
    O5 Cu1 Ba1 1_455 5_645 123.392(3) ?
    O5 Cu1 Ba1 . 5_645 56.608(3) ?
    O4 Cu1 Ba1 . 5_645 123.742(3) ?
    O4 Cu1 Ba1 1_545 5_645 56.258(3) ?
    Ba1 Cu1 Ba1 5_545 5_645 66.784(6) ?
    Ba1 Cu1 Ba1 1_565 5_645 113.216(6) ?
    Ba1 Cu1 Ba1 5 5_645 102.878(10) ?
    O1 Cu1 Ba1 . 5_655 128.561(5) ?
    O1 Cu1 Ba1 5 5_655 51.439(5) ?
    O5 Cu1 Ba1 1_455 5_655 123.392(3) ?
    O5 Cu1 Ba1 . 5_655 56.608(3) ?
    O4 Cu1 Ba1 . 5_655 56.258(3) ?
    O4 Cu1 Ba1 1_545 5_655 123.742(3) ?
    Ba1 Cu1 Ba1 5_545 5_655 102.878(10) ?
    Ba1 Cu1 Ba1 1_565 5_655 77.122(10) ?
    Ba1 Cu1 Ba1 5 5_655 66.784(6) ?
    Ba1 Cu1 Ba1 5_645 5_655 67.485(6) ?
    O1 Cu1 Ba1 . . 51.439(5) ?
    O1 Cu1 Ba1 5 . 128.561(5) ?
    O5 Cu1 Ba1 1_455 . 123.392(3) ?
    O5 Cu1 Ba1 . . 56.608(3) ?
    O4 Cu1 Ba1 . . 123.742(3) ?
    O4 Cu1 Ba1 1_545 . 56.258(3) ?
    Ba1 Cu1 Ba1 5_545 . 112.515(6) ?
    Ba1 Cu1 Ba1 1_565 . 67.485(6) ?
    Ba1 Cu1 Ba1 5 . 180.0 ?
    Ba1 Cu1 Ba1 5_645 . 77.122(10) ?
    Ba1 Cu1 Ba1 5_655 . 113.216(6) ?
    O2 Cu2 O2 1_655 . 165.2(2) ?
    O2 Cu2 O3 1_655 . 89.06(2) ?
    O2 Cu2 O3 . . 89.06(2) ?
    O2 Cu2 O3 1_655 1_545 89.06(2) ?
    O2 Cu2 O3 . 1_545 89.06(2) ?
    O3 Cu2 O3 . 1_545 165.4(3) ?
    O2 Cu2 O1 1_655 . 97.42(12) ?
    O2 Cu2 O1 . . 97.42(12) ?
    O3 Cu2 O1 . . 97.29(13) ?
    O3 Cu2 O1 1_545 . 97.29(13) ?
    O2 Cu2 Ca1 1_655 1_655 48.55(7) ?
    O2 Cu2 Ca1 . 1_655 121.76(9) ?
    O3 Cu2 Ca1 . 1_655 48.21(7) ?
    O3 Cu2 Ca1 1_545 1_655 122.22(9) ?
    O1 Cu2 Ca1 . 1_655 121.652(11) ?
    O2 Cu2 Y1 1_655 1_655 48.55(7) ?
    O2 Cu2 Y1 . 1_655 121.76(9) ?
    O3 Cu2 Y1 . 1_655 48.21(7) ?
    O3 Cu2 Y1 1_545 1_655 122.22(9) ?
    O1 Cu2 Y1 . 1_655 121.652(11) ?
    Ca1 Cu2 Y1 1_655 1_655 0.0 ?
    O2 Cu2 Ca1 1_655 1_545 121.76(9) ?
    O2 Cu2 Ca1 . 1_545 48.55(7) ?
    O3 Cu2 Ca1 . 1_545 122.22(9) ?
    O3 Cu2 Ca1 1_545 1_545 48.21(7) ?
    O1 Cu2 Ca1 . 1_545 121.652(11) ?
    Ca1 Cu2 Ca1 1_655 1_545 116.70(2) ?
    Y1 Cu2 Ca1 1_655 1_545 116.70(2) ?
    O2 Cu2 Y1 1_655 1_545 121.76(9) ?
    O2 Cu2 Y1 . 1_545 48.55(7) ?
    O3 Cu2 Y1 . 1_545 122.22(9) ?
    O3 Cu2 Y1 1_545 1_545 48.21(7) ?
    O1 Cu2 Y1 . 1_545 121.652(11) ?
    Ca1 Cu2 Y1 1_655 1_545 116.70(2) ?
    Y1 Cu2 Y1 1_655 1_545 116.70(2) ?
    Ca1 Cu2 Y1 1_545 1_545 0.0 ?
    O2 Cu2 Y1 1_655 . 121.76(9) ?
    O2 Cu2 Y1 . . 48.55(7) ?
    O3 Cu2 Y1 . . 48.21(7) ?
    O3 Cu2 Y1 1_545 . 122.22(9) ?
    O1 Cu2 Y1 . . 121.652(11) ?
    Ca1 Cu2 Y1 1_655 . 73.617(11) ?
    Y1 Cu2 Y1 1_655 . 73.617(11) ?
    Ca1 Cu2 Y1 1_545 . 74.413(11) ?
    Y1 Cu2 Y1 1_545 . 74.413(11) ?
    O2 Cu2 Ca1 1_655 1_645 48.55(7) ?
    O2 Cu2 Ca1 . 1_645 121.76(9) ?
    O3 Cu2 Ca1 . 1_645 122.22(9) ?
    O3 Cu2 Ca1 1_545 1_645 48.21(7) ?
    O1 Cu2 Ca1 . 1_645 121.652(11) ?
    Ca1 Cu2 Ca1 1_655 1_645 74.413(11) ?
    Y1 Cu2 Ca1 1_655 1_645 74.413(11) ?
    Ca1 Cu2 Ca1 1_545 1_645 73.617(11) ?
    Y1 Cu2 Ca1 1_545 1_645 73.617(11) ?
    Y1 Cu2 Ca1 . 1_645 116.70(2) ?
    O3 Y1 O3 1_455 5_566 180.00(16) ?
    O3 Y1 O3 1_455 . 106.50(16) ?
    O3 Y1 O3 5_566 . 73.50(16) ?
    O3 Y1 O3 1_455 5_466 73.50(16) ?
    O3 Y1 O3 5_566 5_466 106.50(16) ?
    O3 Y1 O3 . 5_466 180.0 ?
    O3 Y1 O2 1_455 . 69.17(6) ?
    O3 Y1 O2 5_566 . 110.83(6) ?
    O3 Y1 O2 . . 69.17(6) ?
    O3 Y1 O2 5_466 . 110.83(6) ?
    O3 Y1 O2 1_455 5_466 110.83(6) ?
    O3 Y1 O2 5_566 5_466 69.17(6) ?
    O3 Y1 O2 . 5_466 110.83(6) ?
    O3 Y1 O2 5_466 5_466 69.17(6) ?
    O2 Y1 O2 . 5_466 180.00(16) ?
    O3 Y1 O2 1_455 1_565 69.17(6) ?
    O3 Y1 O2 5_566 1_565 110.83(6) ?
    O3 Y1 O2 . 1_565 69.17(6) ?
    O3 Y1 O2 5_466 1_565 110.83(6) ?
    O2 Y1 O2 . 1_565 107.09(16) ?
    O2 Y1 O2 5_466 1_565 72.91(16) ?
    O3 Y1 O2 1_455 5_456 110.83(6) ?
    O3 Y1 O2 5_566 5_456 69.17(6) ?
    O3 Y1 O2 . 5_456 110.83(6) ?
    O3 Y1 O2 5_466 5_456 69.17(6) ?
    O2 Y1 O2 . 5_456 72.91(16) ?
    O2 Y1 O2 5_466 5_456 107.09(16) ?
    O2 Y1 O2 1_565 5_456 180.0 ?
    O3 Y1 Cu2 1_455 1_455 37.434(10) ?
    O3 Y1 Cu2 5_566 1_455 142.566(9) ?
    O3 Y1 Cu2 . 1_455 99.56(7) ?
    O3 Y1 Cu2 5_466 1_455 80.44(7) ?
    O2 Y1 Cu2 . 1_455 37.044(9) ?
    O2 Y1 Cu2 5_466 1_455 142.956(9) ?
    O2 Y1 Cu2 1_565 1_455 100.05(6) ?
    O2 Y1 Cu2 5_456 1_455 79.95(6) ?
    O3 Y1 Al1 1_455 5_566 142.566(10) ?
    O3 Y1 Al1 5_566 5_566 37.434(9) ?
    O3 Y1 Al1 . 5_566 80.44(7) ?
    O3 Y1 Al1 5_466 5_566 99.56(7) ?
    O2 Y1 Al1 . 5_566 142.956(9) ?
    O2 Y1 Al1 5_466 5_566 37.044(9) ?
    O2 Y1 Al1 1_565 5_566 79.95(6) ?
    O2 Y1 Al1 5_456 5_566 100.05(6) ?
    Cu2 Y1 Al1 1_455 5_566 180.0 ?
    O3 Y1 Al1 1_455 1_455 37.434(10) ?
    O3 Y1 Al1 5_566 1_455 142.566(9) ?
    O3 Y1 Al1 . 1_455 99.56(7) ?
    O3 Y1 Al1 5_466 1_455 80.44(7) ?
    O2 Y1 Al1 . 1_455 37.044(9) ?
    O2 Y1 Al1 5_466 1_455 142.956(9) ?
    O2 Y1 Al1 1_565 1_455 100.05(6) ?
    O2 Y1 Al1 5_456 1_455 79.95(6) ?
    Cu2 Y1 Al1 1_455 1_455 0.0 ?
    Al1 Y1 Al1 5_566 1_455 180.0 ?
    O3 Y1 Cu2 1_455 5_566 142.566(10) ?
    O3 Y1 Cu2 5_566 5_566 37.434(9) ?
    O3 Y1 Cu2 . 5_566 80.44(7) ?
    O3 Y1 Cu2 5_466 5_566 99.56(7) ?
    O2 Y1 Cu2 . 5_566 142.956(9) ?
    O2 Y1 Cu2 5_466 5_566 37.044(9) ?
    O2 Y1 Cu2 1_565 5_566 79.95(6) ?
    O2 Y1 Cu2 5_456 5_566 100.05(6) ?
    Cu2 Y1 Cu2 1_455 5_566 180.0 ?
    Al1 Y1 Cu2 5_566 5_566 0.00(2) ?
    Al1 Y1 Cu2 1_455 5_566 180.0 ?
    O1 Ba1 O1 1_545 1_655 166.56(19) ?
    O1 Ba1 O1 1_545 1_645 88.70(2) ?
    O1 Ba1 O1 1_655 1_645 89.74(2) ?
    O1 Ba1 O1 1_545 . 89.74(2) ?
    O1 Ba1 O1 1_655 . 88.70(2) ?
    O1 Ba1 O1 1_645 . 166.56(19) ?
    O1 Ba1 O4 1_545 1_545 56.61(8) ?
    O1 Ba1 O4 1_655 1_545 112.02(8) ?
    O1 Ba1 O4 1_645 1_545 112.02(8) ?
    O1 Ba1 O4 . 1_545 56.61(8) ?
    O1 Ba1 O4 1_545 1_645 112.02(8) ?
    O1 Ba1 O4 1_655 1_645 56.61(8) ?
    O1 Ba1 O4 1_645 1_645 56.61(8) ?
    O1 Ba1 O4 . 1_645 112.02(8) ?
    O4 Ba1 O4 1_545 1_645 82.884(10) ?
    O1 Ba1 O5 1_545 1_545 56.17(8) ?
    O1 Ba1 O5 1_655 1_545 112.46(8) ?
    O1 Ba1 O5 1_645 1_545 56.17(8) ?
    O1 Ba1 O5 . 1_545 112.46(8) ?
    O4 Ba1 O5 1_545 1_545 55.967(6) ?
    O4 Ba1 O5 1_645 1_545 55.967(6) ?
    O1 Ba1 O5 1_545 . 112.46(8) ?
    O1 Ba1 O5 1_655 . 56.17(8) ?
    O1 Ba1 O5 1_645 . 112.46(8) ?
    O1 Ba1 O5 . . 56.17(8) ?
    O4 Ba1 O5 1_545 . 55.967(6) ?
    O4 Ba1 O5 1_645 . 55.967(6) ?
    O5 Ba1 O5 1_545 . 83.408(10) ?
    O1 Ba1 O3 1_545 1_645 122.93(9) ?
    O1 Ba1 O3 1_655 1_645 68.54(9) ?
    O1 Ba1 O3 1_645 1_645 68.54(9) ?
    O1 Ba1 O3 . 1_645 122.93(9) ?
    O4 Ba1 O3 1_545 1_645 179.13(5) ?
    O4 Ba1 O3 1_645 1_645 97.98(5) ?
    O5 Ba1 O3 1_545 1_645 124.55(3) ?
    O5 Ba1 O3 . 1_645 124.55(3) ?
    O1 Ba1 O3 1_545 1_545 68.54(9) ?
    O1 Ba1 O3 1_655 1_545 122.93(9) ?
    O1 Ba1 O3 1_645 1_545 122.93(9) ?
    O1 Ba1 O3 . 1_545 68.54(9) ?
    O4 Ba1 O3 1_545 1_545 97.98(5) ?
    O4 Ba1 O3 1_645 1_545 179.13(5) ?
    O5 Ba1 O3 1_545 1_545 124.55(3) ?
    O5 Ba1 O3 . 1_545 124.55(3) ?
    O3 Ba1 O3 1_645 1_545 81.15(11) ?
    O1 Ba1 O2 1_545 1_655 123.34(8) ?
    O1 Ba1 O2 1_655 1_655 68.13(9) ?
    O1 Ba1 O2 1_645 1_655 123.34(8) ?
    O1 Ba1 O2 . 1_655 68.13(9) ?
    O4 Ba1 O2 1_545 1_655 124.57(3) ?
    O4 Ba1 O2 1_645 1_655 124.57(3) ?
    O5 Ba1 O2 1_545 1_655 179.10(5) ?
    O5 Ba1 O2 . 1_655 97.49(5) ?
    O3 Ba1 O2 1_645 1_655 54.91(5) ?
    O3 Ba1 O2 1_545 1_655 54.91(5) ?
    O1 Ba1 O2 1_545 1_645 68.13(9) ?
    O1 Ba1 O2 1_655 1_645 123.34(8) ?
    O1 Ba1 O2 1_645 1_645 68.13(9) ?
    O1 Ba1 O2 . 1_645 123.34(8) ?
    O4 Ba1 O2 1_545 1_645 124.57(3) ?
    O4 Ba1 O2 1_645 1_645 124.57(3) ?
    O5 Ba1 O2 1_545 1_645 97.49(5) ?
    O5 Ba1 O2 . 1_645 179.10(5) ?
    O3 Ba1 O2 1_645 1_645 54.91(5) ?
    O3 Ba1 O2 1_545 1_645 54.91(5) ?
    O2 Ba1 O2 1_655 1_645 81.62(10) ?
    Cu1 O1 Cu2 . . 180.0 ?
    Cu1 O1 Ba1 . 1_565 96.72(9) ?
    Cu2 O1 Ba1 . 1_565 83.28(9) ?
    Cu1 O1 Ba1 . 1_455 96.72(9) ?
    Cu2 O1 Ba1 . 1_455 83.28(9) ?
    Ba1 O1 Ba1 1_565 1_455 166.56(19) ?
    Cu1 O1 Ba1 . . 96.72(9) ?
    Cu2 O1 Ba1 . . 83.28(9) ?
    Ba1 O1 Ba1 1_565 . 89.74(2) ?
    Ba1 O1 Ba1 1_455 . 88.70(2) ?
    Cu1 O1 Ba1 . 1_465 96.72(9) ?
    Cu2 O1 Ba1 . 1_465 83.28(9) ?
    Ba1 O1 Ba1 1_565 1_465 88.70(2) ?
    Ba1 O1 Ba1 1_455 1_465 89.74(2) ?
    Ba1 O1 Ba1 . 1_465 166.56(19) ?
    Al1 O2 Cu2 1_455 1_455 0.00(4) ?
    Al1 O2 Cu2 1_455 . 165.2(2) ?
    Cu2 O2 Cu2 1_455 . 165.2(2) ?
    Al1 O2 Y1 1_455 . 94.40(6) ?
    Cu2 O2 Y1 1_455 . 94.40(6) ?
    Cu2 O2 Y1 . . 94.40(6) ?
    Al1 O2 Y1 1_455 1_545 94.40(6) ?
    Cu2 O2 Y1 1_455 1_545 94.40(6) ?
    Cu2 O2 Y1 . 1_545 94.40(6) ?
    Y1 O2 Y1 . 1_545 107.09(16) ?
    Al1 O2 Ca1 1_455 1_545 94.40(6) ?
    Cu2 O2 Ca1 1_455 1_545 94.40(6) ?
    Cu2 O2 Ca1 . 1_545 94.40(6) ?
    Y1 O2 Ca1 . 1_545 107.09(16) ?
    Y1 O2 Ca1 1_545 1_545 0.0 ?
    Al1 O2 Ba1 1_455 1_455 84.39(10) ?
    Cu2 O2 Ba1 1_455 1_455 84.39(10) ?
    Cu2 O2 Ba1 . 1_455 84.39(10) ?
    Y1 O2 Ba1 . 1_455 167.26(13) ?
    Y1 O2 Ba1 1_545 1_455 85.65(3) ?
    Ca1 O2 Ba1 1_545 1_455 85.65(3) ?
    Al1 O2 Ba1 1_455 1_465 84.39(10) ?
    Cu2 O2 Ba1 1_455 1_465 84.39(10) ?
    Cu2 O2 Ba1 . 1_465 84.39(10) ?
    Y1 O2 Ba1 . 1_465 85.65(3) ?
    Y1 O2 Ba1 1_545 1_465 167.26(13) ?
    Ca1 O2 Ba1 1_545 1_465 167.26(13) ?
    Ba1 O2 Ba1 1_455 1_465 81.62(10) ?
    Cu2 O3 Al1 . 1_565 165.4(3) ?
    Cu2 O3 Cu2 . 1_565 165.4(3) ?
    Al1 O3 Cu2 1_565 1_565 0.00(4) ?
    Cu2 O3 Ca1 . 1_655 94.35(7) ?
    Al1 O3 Ca1 1_565 1_655 94.35(7) ?
    Cu2 O3 Ca1 1_565 1_655 94.35(7) ?
    Cu2 O3 Y1 . 1_655 94.35(7) ?
    Al1 O3 Y1 1_565 1_655 94.35(7) ?
    Cu2 O3 Y1 1_565 1_655 94.35(7) ?
    Ca1 O3 Y1 1_655 1_655 0.0 ?
    Cu2 O3 Y1 . . 94.35(7) ?
    Al1 O3 Y1 1_565 . 94.35(7) ?
    Cu2 O3 Y1 1_565 . 94.35(7) ?
    Ca1 O3 Y1 1_655 . 106.50(16) ?
    Y1 O3 Y1 1_655 . 106.50(16) ?
    Cu2 O3 Ba1 . 1_465 84.47(10) ?
    Al1 O3 Ba1 1_565 1_465 84.47(10) ?
    Cu2 O3 Ba1 1_565 1_465 84.47(10) ?
    Ca1 O3 Ba1 1_655 1_465 167.33(14) ?
    Y1 O3 Ba1 1_655 1_465 167.33(14) ?
    Y1 O3 Ba1 . 1_465 86.18(3) ?
    Cu2 O3 Ba1 . 1_565 84.47(10) ?
    Al1 O3 Ba1 1_565 1_565 84.47(10) ?
    Cu2 O3 Ba1 1_565 1_565 84.47(10) ?
    Ca1 O3 Ba1 1_655 1_565 86.18(3) ?
    Y1 O3 Ba1 1_655 1_565 86.18(3) ?
    Y1 O3 Ba1 . 1_565 167.33(14) ?
    Ba1 O3 Ba1 1_465 1_565 81.15(11) ?
    Cu1 O4 Cu1 1_565 . 180.0 ?
    Cu1 O4 Ba1 1_565 5 90.0 ?
    Cu1 O4 Ba1 . 5 90.0 ?
    Cu1 O4 Ba1 1_565 1_565 90.0 ?
    Cu1 O4 Ba1 . 1_565 90.0 ?
    Ba1 O4 Ba1 5 1_565 180.000(9) ?
    Cu1 O4 Ba1 1_565 5_655 90.0 ?
    Cu1 O4 Ba1 . 5_655 90.0 ?
    Ba1 O4 Ba1 5 5_655 82.884(10) ?
    Ba1 O4 Ba1 1_565 5_655 97.116(10) ?
    Cu1 O4 Ba1 1_565 1_465 90.0 ?
    Cu1 O4 Ba1 . 1_465 90.0 ?
    Ba1 O4 Ba1 5 1_465 97.116(10) ?
    Ba1 O4 Ba1 1_565 1_465 82.884(10) ?
    Ba1 O4 Ba1 5_655 1_465 180.0 ?
    Cu1 O5 Cu1 1_655 . 180.0 ?
    Cu1 O5 Ba1 1_655 5_645 90.0 ?
    Cu1 O5 Ba1 . 5_645 90.0 ?
    Cu1 O5 Ba1 1_655 1_565 90.0 ?
    Cu1 O5 Ba1 . 1_565 90.0 ?
    Ba1 O5 Ba1 5_645 1_565 180.000(9) ?
    Cu1 O5 Ba1 1_655 5_655 90.0 ?
    Cu1 O5 Ba1 . 5_655 90.0 ?
    Ba1 O5 Ba1 5_645 5_655 83.408(10) ?
    Ba1 O5 Ba1 1_565 5_655 96.592(10) ?
    Cu1 O5 Ba1 1_655 . 90.0 ?
    Cu1 O5 Ba1 . . 90.0 ?
    Ba1 O5 Ba1 5_645 . 96.592(10) ?
    Ba1 O5 Ba1 1_565 . 83.408(10) ?
    Ba1 O5 Ba1 5_655 . 180.000(9) ?
data_3
_audit_creation_method     SHELXL-97
_publ_contact_author_name     'Prof. Giuliana Gervasio'
_publ_contact_author_address
;Dipartimento di Chimica and Centro interdipartimentale
di Cristallografia Diffrattometrica (CrisDi)
Università degli Studi di Torino
Via P. Giuria 7
10125, Turin
Italy
;
_publ_contact_author_email     giuliana.gervasio@unito.it
_publ_contact_author_phone     116707504
loop_
    _publ_author_name
    _publ_author_address
    'Bertolotti, Federica'
;Dipartimento di Chimica and Centro interdipartimentale
di Cristallografia Diffrattometrica (CrisDi)
University of Turin
Via P. Giuria 7
10125, Turin
Italy
;
    'Leandro Calore'
;Dipartimento di Chimica and Centro interdipartimentale
di Cristallografia Diffrattometrica (CrisDi)
University of Turin
Via P. Giuria 7
10125, Turin
Italy
;
    'Angelo Agostino'
;Dipartimento di Chimica and Centro interdipartimentale
di Cristallografia Diffrattometrica (CrisDi)
University of Turin
Via P. Giuria 7
10125, Turin
Italy
;
    'Marco Truccato'
; Dipartimento di Fisica
University of Turin
Via P. Giuria 1
10125, Turin
Italy
;
    'Lorenza Operti'
;Dipartimento di Chimica
University of Turin
Via P. Giuria 7
10125, Turin
Italy
;
_database_code_depnum_ccdc_archive     'CCDC 968427'
_chemical_name_systematic     ?
_chemical_formula_moiety
                     'Cu2 O5.92 Y0.88, 0.84(O), 1.93(Ba), 0.69(Cu),2.12(Ca0.04)'
_chemical_formula_sum     'Al0.30 Ba1.92 Ca0.20 Cu2.70 O6.76 Y0.88'
_chemical_formula_weight     639.18
_symmetry_cell_setting     tetragonal
_symmetry_space_group_name_H-M     'P 4/m m m'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-y, x, z'
    '-x, -y, z'
    'y, -x, z'
    'x, -y, -z'
    '-x, y, -z'
    'y, x, -z'
    '-y, -x, -z'
    '-x, -y, -z'
    'y, -x, -z'
    'x, y, -z'
    '-y, x, -z'
    '-x, y, z'
    'x, -y, z'
    '-y, -x, z'
    'y, x, z'
_cell_length_a     3.8595(2)
_cell_length_b     3.8595(2)
_cell_length_c     11.6456(8)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     173.47(2)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     2189
_cell_measurement_theta_min     6.3294
_cell_measurement_theta_max     32.6803
_cell_measurement_temperature     293(2)
_exptl_crystal_size_max     0.2393
_exptl_crystal_size_mid     0.0389
_exptl_crystal_size_min     0.0168
_exptl_crystal_density_diffrn     6.119
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     282.7
_exptl_absorpt_coefficient_mu     26.376
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min     0.304
_exptl_absorpt_correction_T_max     0.642
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector_area_resol_mean     10.2890
_diffrn_reflns_number     3659
_diffrn_reflns_av_R_equivalents     0.0396
_diffrn_reflns_av_sigmaI/netI     0.0139
_diffrn_reflns_theta_min     6.34
_diffrn_reflns_theta_max     32.75
_diffrn_reflns_theta_full     32.75
_diffrn_measured_fraction_theta_max     0.951
_diffrn_measured_fraction_theta_full     0.951
_diffrn_reflns_limit_h_min     -5
_diffrn_reflns_limit_h_max     5
_diffrn_reflns_limit_k_min     -5
_diffrn_reflns_limit_k_max     5
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     17
_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.
;
_reflns_number_total     244
_reflns_number_gt     228
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0164
_refine_ls_R_factor_gt     0.0158
_refine_ls_wR_factor_gt     0.0384
_refine_ls_wR_factor_ref     0.0387
_refine_ls_goodness_of_fit_ref     1.381
_refine_ls_restrained_S_all     1.381
_refine_ls_number_reflns     233
_refine_ls_number_parameters     26
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0150P)²+0.1870P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.946
_refine_diff_density_min     -1.189
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Cu' 'Cu' 0.3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Y' 'Y' -2.7962 3.5667
                         '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'
    'Al' 'Al' 0.0645 0.0514
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ca' 'Ca' 0.2262 0.3064
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material     ?
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Y Y1 0.0000 0.0000 0.5000 0.0086(3) Uani d SP 0.884(6) 16 . .
    Ca Ca1 0.0000 0.0000 0.5000 0.0086(3) Uani d SP 0.12 16 . .
    Cu Cu2 0.5000 0.5000 0.35723(6) 0.0088(2) Uani d S 1 8 . .
    Cu Cu1 0.5000 0.5000 0.0000 0.0172(5) Uani d SP 0.695(6) 16 . .
    Al Al1 0.5000 0.5000 0.0000 0.0172(5) Uani d SP 0.31 16 . .
    Ba Ba1 0.0000 0.0000 0.18690(3) 0.01424(13) Uani d SP 0.964(4) 8 . .
    Ca Ca2 0.0000 0.0000 0.18690(3) 0.01424(13) Uani d SP 0.04 8 . .
    O O1 0.5000 0.5000 -0.1560(5) 0.032(2) Uani d SP 0.96(3) 8 . .
    O O2 0.5000 0.0000 0.0000 0.020(3) Uani d SP 0.42(2) 8 . .
    O O3 0.0000 0.5000 0.3767(3) 0.0123(6) Uani d S 1 4 . .
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Y1 O3 2 2.4053(19) ?
    Y1 O3 1_545 2.4053(19) ?
    Y1 O3 2_655 2.4053(19) ?
    Y1 O3 10_556 2.4053(19) ?
    Y1 O3 9_566 2.4053(19) ?
    Y1 O3 . 2.4053(19) ?
    Y1 O3 10_456 2.4053(19) ?
    Y1 O3 9_556 2.4053(19) ?
    Y1 Cu2 1_445 3.1956(4) ?
    Y1 Cu2 9_666 3.1956(4) ?
    Y1 Cu2 1_455 3.1956(4) ?
    Y1 Cu2 1_545 3.1956(4) ?
    Cu2 O3 2_665 1.9430(4) ?
    Cu2 O3 1_655 1.9430(4) ?
    Cu2 O3 . 1.9430(4) ?
    Cu2 O3 2_655 1.9430(4) ?
    Cu2 O1 9_665 2.343(6) ?
    Cu2 Ca1 1_665 3.1956(4) ?
    Cu2 Y1 1_665 3.1956(4) ?
    Cu2 Y1 1_565 3.1956(4) ?
    Cu2 Ca1 1_565 3.1956(4) ?
    Cu2 Y1 1_655 3.1956(4) ?
    Cu1 O1 . 1.817(6) ?
    Cu1 O1 9_665 1.817(6) ?
    Cu1 O2 2_655 1.9297 ?
    Cu1 O2 2 1.9297 ?
    Cu1 O2 . 1.9297 ?
    Cu1 O2 1_565 1.9297 ?
    Cu1 Ca2 9 3.4907(3) ?
    Cu1 Ba1 9 3.4907(3) ?
    Cu1 Ba1 1_665 3.4907(3) ?
    Cu1 Ca2 1_665 3.4907(3) ?
    Cu1 Ca2 9_565 3.4907(3) ?
    Cu1 Ca2 9_655 3.4907(3) ?
    Ba1 O1 9 2.7526(8) ?
    Ba1 O1 9_665 2.7526(8) ?
    Ba1 O1 9_565 2.7526(8) ?
    Ba1 O1 9_655 2.7526(8) ?
    Ba1 O2 2_545 2.9088(3) ?
    Ba1 O2 1_455 2.9088(3) ?
    Ba1 O2 2 2.9088(3) ?
    Ba1 O2 . 2.9088(3) ?
    Ba1 O3 . 2.934(2) ?
    Ba1 O3 2_655 2.934(2) ?
    Ba1 O3 2 2.934(2) ?
    Ba1 O3 1_545 2.934(2) ?
    O1 Cu2 9_665 2.343(6) ?
    O1 Ca2 9 2.7526(8) ?
    O1 Ba1 9 2.7526(8) ?
    O1 Ca2 9_665 2.7526(8) ?
    O1 Ba1 9_665 2.7526(8) ?
    O1 Ba1 9_565 2.7526(8) ?
    O1 Ba1 9_655 2.7526(8) ?
    O1 Ca2 9_655 2.7526(8) ?
    O1 Ca2 9_565 2.7526(8) ?
    O2 Al1 1_545 1.9297 ?
    O2 Cu1 1_545 1.9297 ?
    O2 Ca2 9 2.9088(3) ?
    O2 Ba1 9 2.9088(3) ?
    O2 Ca2 9_655 2.9088(3) ?
    O2 Ba1 9_655 2.9088(3) ?
    O2 Ba1 1_655 2.9088(3) ?
    O2 Ca2 1_655 2.9088(3) ?
    O3 Cu2 1_455 1.9430(4) ?
    O3 Ca1 1_565 2.4053(19) ?
    O3 Y1 1_565 2.4053(19) ?
    O3 Ca2 1_565 2.934(2) ?
    O3 Ba1 1_565 2.934(2) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O3 Y1 O3 2 1_545 69.12(6) ?
    O3 Y1 O3 2 2_655 106.70(12) ?
    O3 Y1 O3 1_545 2_655 69.12(6) ?
    O3 Y1 O3 2 10_556 180.00(12) ?
    O3 Y1 O3 1_545 10_556 110.88(6) ?
    O3 Y1 O3 2_655 10_556 73.30(12) ?
    O3 Y1 O3 2 9_566 110.88(6) ?
    O3 Y1 O3 1_545 9_566 180.00(12) ?
    O3 Y1 O3 2_655 9_566 110.88(6) ?
    O3 Y1 O3 10_556 9_566 69.12(6) ?
    O3 Y1 O3 2 . 69.12(6) ?
    O3 Y1 O3 1_545 . 106.70(12) ?
    O3 Y1 O3 2_655 . 69.12(6) ?
    O3 Y1 O3 10_556 . 110.88(6) ?
    O3 Y1 O3 9_566 . 73.30(12) ?
    O3 Y1 O3 2 10_456 73.30(12) ?
    O3 Y1 O3 1_545 10_456 110.88(6) ?
    O3 Y1 O3 2_655 10_456 180.0 ?
    O3 Y1 O3 10_556 10_456 106.70(12) ?
    O3 Y1 O3 9_566 10_456 69.12(6) ?
    O3 Y1 O3 . 10_456 110.88(6) ?
    O3 Y1 O3 2 9_556 110.88(6) ?
    O3 Y1 O3 1_545 9_556 73.30(12) ?
    O3 Y1 O3 2_655 9_556 110.88(6) ?
    O3 Y1 O3 10_556 9_556 69.12(6) ?
    O3 Y1 O3 9_566 9_556 106.70(12) ?
    O3 Y1 O3 . 9_556 180.0 ?
    O3 Y1 O3 10_456 9_556 69.12(6) ?
    O3 Y1 Cu2 2 1_445 37.340(7) ?
    O3 Y1 Cu2 1_545 1_445 37.340(7) ?
    O3 Y1 Cu2 2_655 1_445 100.01(5) ?
    O3 Y1 Cu2 10_556 1_445 142.660(7) ?
    O3 Y1 Cu2 9_566 1_445 142.660(7) ?
    O3 Y1 Cu2 . 1_445 100.01(5) ?
    O3 Y1 Cu2 10_456 1_445 79.99(5) ?
    O3 Y1 Cu2 9_556 1_445 79.99(5) ?
    O3 Y1 Cu2 2 9_666 142.660(7) ?
    O3 Y1 Cu2 1_545 9_666 142.660(7) ?
    O3 Y1 Cu2 2_655 9_666 79.99(5) ?
    O3 Y1 Cu2 10_556 9_666 37.340(7) ?
    O3 Y1 Cu2 9_566 9_666 37.340(7) ?
    O3 Y1 Cu2 . 9_666 79.99(5) ?
    O3 Y1 Cu2 10_456 9_666 100.01(5) ?
    O3 Y1 Cu2 9_556 9_666 100.01(5) ?
    Cu2 Y1 Cu2 1_445 9_666 180.00(2) ?
    O3 Y1 Cu2 2 1_455 37.340(7) ?
    O3 Y1 Cu2 1_545 1_455 100.01(5) ?
    O3 Y1 Cu2 2_655 1_455 100.01(5) ?
    O3 Y1 Cu2 10_556 1_455 142.660(7) ?
    O3 Y1 Cu2 9_566 1_455 79.99(5) ?
    O3 Y1 Cu2 . 1_455 37.340(7) ?
    O3 Y1 Cu2 10_456 1_455 79.99(5) ?
    O3 Y1 Cu2 9_556 1_455 142.660(7) ?
    Cu2 Y1 Cu2 1_445 1_455 74.295(10) ?
    Cu2 Y1 Cu2 9_666 1_455 105.705(10) ?
    O3 Y1 Cu2 2 1_545 100.01(5) ?
    O3 Y1 Cu2 1_545 1_545 37.340(7) ?
    O3 Y1 Cu2 2_655 1_545 37.340(7) ?
    O3 Y1 Cu2 10_556 1_545 79.99(5) ?
    O3 Y1 Cu2 9_566 1_545 142.660(7) ?
    O3 Y1 Cu2 . 1_545 100.01(5) ?
    O3 Y1 Cu2 10_456 1_545 142.660(7) ?
    O3 Y1 Cu2 9_556 1_545 79.99(5) ?
    Cu2 Y1 Cu2 1_445 1_545 74.295(10) ?
    Cu2 Y1 Cu2 9_666 1_545 105.705(10) ?
    Cu2 Y1 Cu2 1_455 1_545 117.30(2) ?
    O3 Cu2 O3 2_665 1_655 89.22(2) ?
    O3 Cu2 O3 2_665 . 89.22(2) ?
    O3 Cu2 O3 1_655 . 166.60(19) ?
    O3 Cu2 O3 2_665 2_655 166.60(19) ?
    O3 Cu2 O3 1_655 2_655 89.22(2) ?
    O3 Cu2 O3 . 2_655 89.22(2) ?
    O3 Cu2 O1 2_665 9_665 96.70(9) ?
    O3 Cu2 O1 1_655 9_665 96.70(9) ?
    O3 Cu2 O1 . 9_665 96.70(9) ?
    O3 Cu2 O1 2_655 9_665 96.70(9) ?
    O3 Cu2 Ca1 2_665 1_665 48.66(5) ?
    O3 Cu2 Ca1 1_655 1_665 48.66(5) ?
    O3 Cu2 Ca1 . 1_665 122.62(7) ?
    O3 Cu2 Ca1 2_655 1_665 122.62(7) ?
    O1 Cu2 Ca1 9_665 1_665 121.351(11) ?
    O3 Cu2 Y1 2_665 1_665 48.66(5) ?
    O3 Cu2 Y1 1_655 1_665 48.66(5) ?
    O3 Cu2 Y1 . 1_665 122.62(7) ?
    O3 Cu2 Y1 2_655 1_665 122.62(7) ?
    O1 Cu2 Y1 9_665 1_665 121.351(11) ?
    Ca1 Cu2 Y1 1_665 1_665 0.0 ?
    O3 Cu2 Y1 2_665 . 122.62(7) ?
    O3 Cu2 Y1 1_655 . 122.62(7) ?
    O3 Cu2 Y1 . . 48.66(5) ?
    O3 Cu2 Y1 2_655 . 48.66(5) ?
    O1 Cu2 Y1 9_665 . 121.351(11) ?
    Ca1 Cu2 Y1 1_665 . 117.30(2) ?
    Y1 Cu2 Y1 1_665 . 117.30(2) ?
    O3 Cu2 Y1 2_665 1_565 48.66(6) ?
    O3 Cu2 Y1 1_655 1_565 122.62(7) ?
    O3 Cu2 Y1 . 1_565 48.66(5) ?
    O3 Cu2 Y1 2_655 1_565 122.62(7) ?
    O1 Cu2 Y1 9_665 1_565 121.351(11) ?
    Ca1 Cu2 Y1 1_665 1_565 74.295(10) ?
    Y1 Cu2 Y1 1_665 1_565 74.295(10) ?
    Y1 Cu2 Y1 . 1_565 74.295(10) ?
    O3 Cu2 Ca1 2_665 1_565 48.66(6) ?
    O3 Cu2 Ca1 1_655 1_565 122.62(7) ?
    O3 Cu2 Ca1 . 1_565 48.66(5) ?
    O3 Cu2 Ca1 2_655 1_565 122.62(7) ?
    O1 Cu2 Ca1 9_665 1_565 121.351(11) ?
    Ca1 Cu2 Ca1 1_665 1_565 74.295(10) ?
    Y1 Cu2 Ca1 1_665 1_565 74.295(10) ?
    Y1 Cu2 Ca1 . 1_565 74.295(10) ?
    Y1 Cu2 Ca1 1_565 1_565 0.0 ?
    O3 Cu2 Y1 2_665 1_655 122.62(7) ?
    O3 Cu2 Y1 1_655 1_655 48.66(5) ?
    O3 Cu2 Y1 . 1_655 122.62(7) ?
    O3 Cu2 Y1 2_655 1_655 48.66(5) ?
    O1 Cu2 Y1 9_665 1_655 121.351(11) ?
    Ca1 Cu2 Y1 1_665 1_655 74.295(10) ?
    Y1 Cu2 Y1 1_665 1_655 74.295(10) ?
    Y1 Cu2 Y1 . 1_655 74.295(10) ?
    Y1 Cu2 Y1 1_565 1_655 117.30(2) ?
    Ca1 Cu2 Y1 1_565 1_655 117.30(2) ?
    O1 Cu1 O1 . 9_665 180.0 ?
    O1 Cu1 O2 . 2_655 90.0 ?
    O1 Cu1 O2 9_665 2_655 90.0 ?
    O1 Cu1 O2 . 2 90.0 ?
    O1 Cu1 O2 9_665 2 90.0 ?
    O2 Cu1 O2 2_655 2 180.0 ?
    O1 Cu1 O2 . . 90.0 ?
    O1 Cu1 O2 9_665 . 90.0 ?
    O2 Cu1 O2 2_655 . 90.0 ?
    O2 Cu1 O2 2 . 90.0 ?
    O1 Cu1 O2 . 1_565 90.0 ?
    O1 Cu1 O2 9_665 1_565 90.0 ?
    O2 Cu1 O2 2_655 1_565 90.0 ?
    O2 Cu1 O2 2 1_565 90.0 ?
    O2 Cu1 O2 . 1_565 180.0 ?
    O1 Cu1 Ca2 . 9 51.426(5) ?
    O1 Cu1 Ca2 9_665 9 128.574(5) ?
    O2 Cu1 Ca2 2_655 9 123.560(3) ?
    O2 Cu1 Ca2 2 9 56.440(3) ?
    O2 Cu1 Ca2 . 9 56.440(3) ?
    O2 Cu1 Ca2 1_565 9 123.560(3) ?
    O1 Cu1 Ba1 . 9 51.426(5) ?
    O1 Cu1 Ba1 9_665 9 128.574(5) ?
    O2 Cu1 Ba1 2_655 9 123.560(3) ?
    O2 Cu1 Ba1 2 9 56.440(3) ?
    O2 Cu1 Ba1 . 9 56.440(3) ?
    O2 Cu1 Ba1 1_565 9 123.560(3) ?
    Ca2 Cu1 Ba1 9 9 0.000(9) ?
    O1 Cu1 Ba1 . 1_665 128.574(5) ?
    O1 Cu1 Ba1 9_665 1_665 51.426(5) ?
    O2 Cu1 Ba1 2_655 1_665 56.440(3) ?
    O2 Cu1 Ba1 2 1_665 123.560(3) ?
    O2 Cu1 Ba1 . 1_665 123.560(3) ?
    O2 Cu1 Ba1 1_565 1_665 56.440(3) ?
    Ca2 Cu1 Ba1 9 1_665 180.000(9) ?
    Ba1 Cu1 Ba1 9 1_665 180.000(9) ?
    O1 Cu1 Ca2 . 1_665 128.574(5) ?
    O1 Cu1 Ca2 9_665 1_665 51.426(5) ?
    O2 Cu1 Ca2 2_655 1_665 56.440(3) ?
    O2 Cu1 Ca2 2 1_665 123.560(3) ?
    O2 Cu1 Ca2 . 1_665 123.560(3) ?
    O2 Cu1 Ca2 1_565 1_665 56.440(3) ?
    Ca2 Cu1 Ca2 9 1_665 180.000(9) ?
    Ba1 Cu1 Ca2 9 1_665 180.000(9) ?
    Ba1 Cu1 Ca2 1_665 1_665 0.000(9) ?
    O1 Cu1 Ca2 . 9_565 51.426(5) ?
    O1 Cu1 Ca2 9_665 9_565 128.574(5) ?
    O2 Cu1 Ca2 2_655 9_565 123.560(3) ?
    O2 Cu1 Ca2 2 9_565 56.440(3) ?
    O2 Cu1 Ca2 . 9_565 123.560(3) ?
    O2 Cu1 Ca2 1_565 9_565 56.440(3) ?
    Ca2 Cu1 Ca2 9 9_565 67.121(5) ?
    Ba1 Cu1 Ca2 9 9_565 67.121(5) ?
    Ba1 Cu1 Ca2 1_665 9_565 112.879(5) ?
    Ca2 Cu1 Ca2 1_665 9_565 112.879(5) ?
    O1 Cu1 Ca2 . 9_655 51.426(5) ?
    O1 Cu1 Ca2 9_665 9_655 128.574(5) ?
    O2 Cu1 Ca2 2_655 9_655 56.440(3) ?
    O2 Cu1 Ca2 2 9_655 123.560(3) ?
    O2 Cu1 Ca2 . 9_655 56.440(3) ?
    O2 Cu1 Ca2 1_565 9_655 123.560(3) ?
    Ca2 Cu1 Ca2 9 9_655 67.121(5) ?
    Ba1 Cu1 Ca2 9 9_655 67.121(5) ?
    Ba1 Cu1 Ca2 1_665 9_655 112.879(5) ?
    Ca2 Cu1 Ca2 1_665 9_655 112.879(5) ?
    Ca2 Cu1 Ca2 9_565 9_655 102.851(10) ?
    O1 Ba1 O1 9 9_665 165.0(2) ?
    O1 Ba1 O1 9 9_565 89.02(3) ?
    O1 Ba1 O1 9_665 9_565 89.02(3) ?
    O1 Ba1 O1 9 9_655 89.02(3) ?
    O1 Ba1 O1 9_665 9_655 89.02(3) ?
    O1 Ba1 O1 9_565 9_655 165.0(2) ?
    O1 Ba1 O2 9 2_545 55.75(10) ?
    O1 Ba1 O2 9_665 2_545 111.56(10) ?
    O1 Ba1 O2 9_565 2_545 111.56(10) ?
    O1 Ba1 O2 9_655 2_545 55.75(10) ?
    O1 Ba1 O2 9 1_455 55.75(10) ?
    O1 Ba1 O2 9_665 1_455 111.56(10) ?
    O1 Ba1 O2 9_565 1_455 55.75(10) ?
    O1 Ba1 O2 9_655 1_455 111.56(10) ?
    O2 Ba1 O2 2_545 1_455 55.951(6) ?
    O1 Ba1 O2 9 2 111.56(10) ?
    O1 Ba1 O2 9_665 2 55.75(10) ?
    O1 Ba1 O2 9_565 2 55.75(10) ?
    O1 Ba1 O2 9_655 2 111.56(10) ?
    O2 Ba1 O2 2_545 2 83.120(10) ?
    O2 Ba1 O2 1_455 2 55.951(6) ?
    O1 Ba1 O2 9 . 111.56(10) ?
    O1 Ba1 O2 9_665 . 55.75(10) ?
    O1 Ba1 O2 9_565 . 111.56(10) ?
    O1 Ba1 O2 9_655 . 55.75(10) ?
    O2 Ba1 O2 2_545 . 55.951(6) ?
    O2 Ba1 O2 1_455 . 83.120(10) ?
    O2 Ba1 O2 2 . 55.951(6) ?
    O1 Ba1 O3 9 . 124.01(10) ?
    O1 Ba1 O3 9_665 . 68.73(11) ?
    O1 Ba1 O3 9_565 . 68.73(11) ?
    O1 Ba1 O3 9_655 . 124.01(10) ?
    O2 Ba1 O3 2_545 . 179.56(4) ?
    O2 Ba1 O3 1_455 . 124.31(2) ?
    O2 Ba1 O3 2 . 97.32(4) ?
    O2 Ba1 O3 . . 124.31(2) ?
    O1 Ba1 O3 9 2_655 124.01(10) ?
    O1 Ba1 O3 9_665 2_655 68.73(11) ?
    O1 Ba1 O3 9_565 2_655 124.01(10) ?
    O1 Ba1 O3 9_655 2_655 68.73(11) ?
    O2 Ba1 O3 2_545 2_655 124.31(2) ?
    O2 Ba1 O3 1_455 2_655 179.56(4) ?
    O2 Ba1 O3 2 2_655 124.31(2) ?
    O2 Ba1 O3 . 2_655 97.32(4) ?
    O3 Ba1 O3 . 2_655 55.43(5) ?
    O1 Ba1 O3 9 2 68.73(11) ?
    O1 Ba1 O3 9_665 2 124.01(10) ?
    O1 Ba1 O3 9_565 2 68.73(11) ?
    O1 Ba1 O3 9_655 2 124.01(10) ?
    O2 Ba1 O3 2_545 2 124.31(2) ?
    O2 Ba1 O3 1_455 2 97.32(4) ?
    O2 Ba1 O3 2 2 124.31(2) ?
    O2 Ba1 O3 . 2 179.56(4) ?
    O3 Ba1 O3 . 2 55.43(5) ?
    O3 Ba1 O3 2_655 2 82.24(8) ?
    O1 Ba1 O3 9 1_545 68.73(11) ?
    O1 Ba1 O3 9_665 1_545 124.01(10) ?
    O1 Ba1 O3 9_565 1_545 124.01(10) ?
    O1 Ba1 O3 9_655 1_545 68.73(11) ?
    O2 Ba1 O3 2_545 1_545 97.32(4) ?
    O2 Ba1 O3 1_455 1_545 124.31(2) ?
    O2 Ba1 O3 2 1_545 179.56(4) ?
    O2 Ba1 O3 . 1_545 124.31(2) ?
    O3 Ba1 O3 . 1_545 82.24(8) ?
    O3 Ba1 O3 2_655 1_545 55.43(5) ?
    O3 Ba1 O3 2 1_545 55.43(5) ?
    Cu1 O1 Cu2 . 9_665 180.0 ?
    Cu1 O1 Ca2 . 9 97.50(12) ?
    Cu2 O1 Ca2 9_665 9 82.50(12) ?
    Cu1 O1 Ba1 . 9 97.50(12) ?
    Cu2 O1 Ba1 9_665 9 82.50(12) ?
    Ca2 O1 Ba1 9 9 0.000(14) ?
    Cu1 O1 Ca2 . 9_665 97.50(12) ?
    Cu2 O1 Ca2 9_665 9_665 82.50(12) ?
    Ca2 O1 Ca2 9 9_665 165.0(2) ?
    Ba1 O1 Ca2 9 9_665 165.0(2) ?
    Cu1 O1 Ba1 . 9_665 97.50(12) ?
    Cu2 O1 Ba1 9_665 9_665 82.50(12) ?
    Ca2 O1 Ba1 9 9_665 165.0(2) ?
    Ba1 O1 Ba1 9 9_665 165.0(2) ?
    Ca2 O1 Ba1 9_665 9_665 0.000(14) ?
    Cu1 O1 Ba1 . 9_565 97.50(12) ?
    Cu2 O1 Ba1 9_665 9_565 82.50(12) ?
    Ca2 O1 Ba1 9 9_565 89.02(3) ?
    Ba1 O1 Ba1 9 9_565 89.02(3) ?
    Ca2 O1 Ba1 9_665 9_565 89.02(3) ?
    Ba1 O1 Ba1 9_665 9_565 89.02(3) ?
    Cu1 O1 Ba1 . 9_655 97.50(12) ?
    Cu2 O1 Ba1 9_665 9_655 82.50(12) ?
    Ca2 O1 Ba1 9 9_655 89.02(3) ?
    Ba1 O1 Ba1 9 9_655 89.02(3) ?
    Ca2 O1 Ba1 9_665 9_655 89.02(3) ?
    Ba1 O1 Ba1 9_665 9_655 89.02(3) ?
    Ba1 O1 Ba1 9_565 9_655 165.0(2) ?
    Cu1 O1 Ca2 . 9_655 97.50(12) ?
    Cu2 O1 Ca2 9_665 9_655 82.50(12) ?
    Ca2 O1 Ca2 9 9_655 89.02(3) ?
    Ba1 O1 Ca2 9 9_655 89.02(3) ?
    Ca2 O1 Ca2 9_665 9_655 89.02(3) ?
    Ba1 O1 Ca2 9_665 9_655 89.02(3) ?
    Ba1 O1 Ca2 9_565 9_655 165.0(2) ?
    Ba1 O1 Ca2 9_655 9_655 0.000(14) ?
    Cu1 O1 Ca2 . 9_565 97.50(12) ?
    Cu2 O1 Ca2 9_665 9_565 82.50(12) ?
    Ca2 O1 Ca2 9 9_565 89.02(3) ?
    Ba1 O1 Ca2 9 9_565 89.02(3) ?
    Ca2 O1 Ca2 9_665 9_565 89.02(3) ?
    Ba1 O1 Ca2 9_665 9_565 89.02(3) ?
    Ba1 O1 Ca2 9_565 9_565 0.000(14) ?
    Ba1 O1 Ca2 9_655 9_565 165.0(2) ?
    Ca2 O1 Ca2 9_655 9_565 165.0(2) ?
    Al1 O2 Cu1 1_545 . 180.0 ?
    Al1 O2 Cu1 1_545 1_545 0.0 ?
    Cu1 O2 Cu1 . 1_545 180.0 ?
    Al1 O2 Ca2 1_545 9 90.0 ?
    Cu1 O2 Ca2 . 9 90.0 ?
    Cu1 O2 Ca2 1_545 9 90.0 ?
    Al1 O2 Ba1 1_545 9 90.0 ?
    Cu1 O2 Ba1 . 9 90.0 ?
    Cu1 O2 Ba1 1_545 9 90.0 ?
    Ca2 O2 Ba1 9 9 0.000(9) ?
    Al1 O2 Ca2 1_545 9_655 90.0 ?
    Cu1 O2 Ca2 . 9_655 90.0 ?
    Cu1 O2 Ca2 1_545 9_655 90.0 ?
    Ca2 O2 Ca2 9 9_655 83.120(10) ?
    Ba1 O2 Ca2 9 9_655 83.120(10) ?
    Al1 O2 Ba1 1_545 9_655 90.0 ?
    Cu1 O2 Ba1 . 9_655 90.0 ?
    Cu1 O2 Ba1 1_545 9_655 90.0 ?
    Ca2 O2 Ba1 9 9_655 83.120(10) ?
    Ba1 O2 Ba1 9 9_655 83.120(10) ?
    Ca2 O2 Ba1 9_655 9_655 0.0 ?
    Al1 O2 Ba1 1_545 1_655 90.0 ?
    Cu1 O2 Ba1 . 1_655 90.0 ?
    Cu1 O2 Ba1 1_545 1_655 90.0 ?
    Ca2 O2 Ba1 9 1_655 180.0 ?
    Ba1 O2 Ba1 9 1_655 180.0 ?
    Ca2 O2 Ba1 9_655 1_655 96.880(10) ?
    Ba1 O2 Ba1 9_655 1_655 96.880(10) ?
    Al1 O2 Ca2 1_545 1_655 90.0 ?
    Cu1 O2 Ca2 . 1_655 90.0 ?
    Cu1 O2 Ca2 1_545 1_655 90.0 ?
    Ca2 O2 Ca2 9 1_655 180.0 ?
    Ba1 O2 Ca2 9 1_655 180.0 ?
    Ca2 O2 Ca2 9_655 1_655 96.880(10) ?
    Ba1 O2 Ca2 9_655 1_655 96.880(10) ?
    Ba1 O2 Ca2 1_655 1_655 0.000(9) ?
    Al1 O2 Ba1 1_545 . 90.0 ?
    Cu1 O2 Ba1 . . 90.0 ?
    Cu1 O2 Ba1 1_545 . 90.0 ?
    Ca2 O2 Ba1 9 . 96.880(10) ?
    Ba1 O2 Ba1 9 . 96.880(10) ?
    Ca2 O2 Ba1 9_655 . 180.000(9) ?
    Ba1 O2 Ba1 9_655 . 180.000(9) ?
    Ba1 O2 Ba1 1_655 . 83.120(10) ?
    Ca2 O2 Ba1 1_655 . 83.120(10) ?
    Cu2 O3 Cu2 1_455 . 166.60(19) ?
    Cu2 O3 Ca1 1_455 1_565 93.99(5) ?
    Cu2 O3 Ca1 . 1_565 93.99(5) ?
    Cu2 O3 Y1 1_455 1_565 93.99(5) ?
    Cu2 O3 Y1 . 1_565 93.99(5) ?
    Ca1 O3 Y1 1_565 1_565 0.0 ?
    Cu2 O3 Y1 1_455 . 93.99(5) ?
    Cu2 O3 Y1 . . 93.99(5) ?
    Ca1 O3 Y1 1_565 . 106.70(12) ?
    Y1 O3 Y1 1_565 . 106.70(12) ?
    Cu2 O3 Ba1 1_455 . 84.96(7) ?
    Cu2 O3 Ba1 . . 84.96(7) ?
    Ca1 O3 Ba1 1_565 . 167.77(10) ?
    Y1 O3 Ba1 1_565 . 167.77(10) ?
    Y1 O3 Ba1 . . 85.53(2) ?
    Cu2 O3 Ca2 1_455 1_565 84.96(7) ?
    Cu2 O3 Ca2 . 1_565 84.96(7) ?
    Ca1 O3 Ca2 1_565 1_565 85.53(2) ?
    Y1 O3 Ca2 1_565 1_565 85.53(2) ?
    Y1 O3 Ca2 . 1_565 167.77(10) ?
    Ba1 O3 Ca2 . 1_565 82.24(8) ?
    Cu2 O3 Ba1 1_455 1_565 84.96(7) ?
    Cu2 O3 Ba1 . 1_565 84.96(7) ?
    Ca1 O3 Ba1 1_565 1_565 85.53(2) ?
    Y1 O3 Ba1 1_565 1_565 85.53(2) ?
    Y1 O3 Ba1 . 1_565 167.77(10) ?
    Ba1 O3 Ba1 . 1_565 82.24(8) ?
    Ca2 O3 Ba1 1_565 1_565 0.000(9) ?
