 
data_alstonite
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             'alstonite'
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C2 Ba Ca O6'
_chemical_formula_weight          297.44
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            'trigonal'
_symmetry_space_group_name_H-M    'P31m'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 'y, x, z'
 '-x, -x+y, z'
 'x-y, -y, z'
 
_cell_length_a                    17.4360(6)
_cell_length_b                    17.4360(6)
_cell_length_c                    6.1295(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      1613.80(9)
_cell_formula_units_Z             12
_cell_measurement_temperature     295(2)
_cell_measurement_reflns_used     1888
_cell_measurement_theta_min       6.89
_cell_measurement_theta_max       16.84
 
_exptl_crystal_description        block
_exptl_crystal_colour             white
_exptl_crystal_size_max           0.090
_exptl_crystal_size_mid           0.085
_exptl_crystal_size_min           0.070
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     3.673
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1632
_exptl_absorpt_coefficient_mu     8.297
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.953
_exptl_absorpt_correction_T_max   0.978
_exptl_absorpt_process_details    
'(ABSPACK; Bruker Inc., 2016)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       295(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 D8 Venture'
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  .
_diffrn_standards_interval_time   .
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             93518
_diffrn_reflns_av_R_equivalents   0.0790
_diffrn_reflns_av_sigmaI/netI     0.0830
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        29
_diffrn_reflns_limit_l_min        -10
_diffrn_reflns_limit_l_max        10
_diffrn_reflns_theta_min          2.34
_diffrn_reflns_theta_max          36.48
_reflns_number_total              5496
_reflns_number_gt                 4515
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'APEX3 (Bruker Inc., 2016)'
_computing_cell_refinement        'APEX3 (Bruker Inc., 2016)'
_computing_data_reduction         'APEX3 (Bruker Inc., 2016)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 2001)'
_computing_publication_material   'SHELXL-97 (Sheldrick, 2008)'
 
_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)+(0.1304P)²+0.0000P] 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_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.03(1)
_refine_ls_number_reflns          5496
_refine_ls_number_parameters      195
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0746
_refine_ls_R_factor_gt            0.0727
_refine_ls_wR_factor_ref          0.1749
_refine_ls_wR_factor_gt           0.1736
_refine_ls_goodness_of_fit_ref    1.020
_refine_ls_restrained_S_all       1.020
_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 0.65993(3) 0.0000 0.09659(12) 0.01630(12) Uani 1 2 d S . .
Ba2 Ba 0.83960(5) 0.0000 0.5958(3) 0.02955(18) Uani 1 2 d S . .
Ba3 Ba 0.50180(3) 0.15658(3) 0.09689(7) 0.01823(11) Uani 1 1 d . . .
Ca1 Ca 0.16090(16) 0.0000 0.0985(11) 0.0221(4) Uani 1 2 d S . .
Ca2 Ca 0.32472(17) 0.0000 0.5971(5) 0.0271(6) Uani 1 2 d S . .
Ca3 Ca 0.31951(16) 0.49915(9) 0.5962(5) 0.0269(4) Uani 1 1 d . . .
C1 C 0.3328(4) 0.1624(5) 0.9278(15) 0.0271(18) Uani 1 1 d . . .
C2 C 0.3336(4) 0.1636(4) 0.4345(13) 0.0193(14) Uani 1 1 d . . .
C3 C 0.0000 0.0000 0.352(3) 0.018(3) Uani 1 6 d S . .
C4 C 0.0000 0.0000 0.8388(14) 0.007(2) Uiso 1 6 d S . .
C5 C 0.5015(4) 0.0000 0.8287(16) 0.0168(17) Uiso 1 2 d S . .
C6 C 0.3333 0.6667 0.4408(19) 0.028(2) Uani 1 3 d S . .
C7 C 0.3333 0.6667 0.919(2) 0.036(3) Uani 1 3 d S . .
C8 C 0.5022(4) 0.0000 0.3576(19) 0.0170(18) Uani 1 2 d S . .
O1 O 0.4095(5) 0.2372(6) 0.9194(11) 0.0369(15) Uani 1 1 d . . .
O2 O 0.3294(4) 0.0839(4) 0.9268(11) 0.0312(12) Uani 1 1 d . . .
O3 O 0.2547(5) 0.1619(5) 0.9425(12) 0.0373(15) Uani 1 1 d . . .
O4 O 0.3395(4) 0.2382(5) 0.4429(14) 0.0373(14) Uani 1 1 d . . .
O5 O 0.2589(5) 0.0906(5) 0.4256(14) 0.0387(15) Uani 1 1 d . . .
O6 O 0.4081(5) 0.1597(5) 0.4494(13) 0.0340(13) Uani 1 1 d . . .
O7 O 0.0708(5) 0.0000 0.8471(13) 0.0257(14) Uani 1 2 d S . .
O8 O 0.0742(5) 0.5780(4) 0.8367(15) 0.0355(16) Uani 1 1 d . . .
O9 O 0.4287(5) 0.0000 0.8424(17) 0.0322(17) Uani 1 2 d S . .
O10 O 0.6732(5) 0.2604(6) 0.9184(11) 0.0397(16) Uani 1 1 d . . .
O11 O 0.5981(6) 0.2565(7) 0.4545(14) 0.0480(19) Uani 1 1 d . . .
O12 O 0.5775(5) 0.0727(5) 0.3509(9) 0.0300(13) Uani 1 1 d . . .
O13 O 0.4311(5) 0.0000 0.3504(12) 0.0348(19) Uani 1 2 d S . .
O14 O 0.0725(6) 0.0000 0.350(2) 0.067(4) 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 O4 2.765(8) 2_655 ?
Ba1 O4 2.765(8) 5_655 ?
Ba1 O12 2.815(5) . ?
Ba1 O12 2.815(5) 6 ?
Ba1 O1 2.833(8) 5_654 ?
Ba1 O1 2.833(8) 2_654 ?
Ba1 O8 2.845(7) 3_554 ?
Ba1 O8 2.845(7) 4_554 ?
Ba1 O3 2.852(7) 2_654 ?
Ba1 O3 2.852(7) 5_654 ?
Ba1 C8 3.181(9) . ?
Ba1 C1 3.208(7) 2_654 ?
Ba2 O3 2.679(8) 2_655 ?
Ba2 O3 2.679(8) 5_655 ?
Ba2 O5 2.758(8) 5_655 ?
Ba2 O5 2.758(8) 2_655 ?
Ba2 O14 2.856(8) 3_655 ?
Ba2 O14 2.856(8) 2_655 ?
Ba2 O4 2.869(7) 5_655 ?
Ba2 O4 2.869(7) 2_655 ?
Ba2 O7 2.875(5) 2_655 ?
Ba2 O7 2.875(4) 3_655 ?
Ba2 C2 3.151(6) 5_655 ?
Ba2 C2 3.151(6) 2_655 ?
Ba3 O6 2.726(8) . ?
Ba3 O11 2.781(9) . ?
Ba3 O10 2.793(7) 3_664 ?
Ba3 O2 2.815(7) 1_554 ?
Ba3 O10 2.828(8) 1_554 ?
Ba3 O1 2.832(7) 1_554 ?
Ba3 O13 2.832(4) . ?
Ba3 O9 2.834(6) 1_554 ?
Ba3 O12 2.870(5) . ?
Ba3 O8 2.878(7) 4_554 ?
Ba3 C8 3.167(6) . ?
Ba3 C1 3.173(7) 1_554 ?
Ca1 O14 2.180(13) . ?
Ca1 O7 2.200(10) 1_554 ?
Ca1 O5 2.596(10) . ?
Ca1 O5 2.596(10) 6 ?
Ca1 O3 2.634(8) 6_554 ?
Ca1 O3 2.634(8) 1_554 ?
Ca1 O2 2.753(7) 6_554 ?
Ca1 O2 2.753(7) 1_554 ?
Ca1 C1 3.099(8) 1_554 ?
Ca1 C1 3.099(8) 6_554 ?
Ca1 C3 3.206(9) . ?
Ca1 C4 3.226(6) 1_554 ?
Ca2 O9 2.356(10) . ?
Ca2 O13 2.393(9) . ?
Ca2 O2 2.472(7) . ?
Ca2 O2 2.472(7) 6 ?
Ca2 O6 2.576(7) 6 ?
Ca2 O6 2.576(7) . ?
Ca2 O5 2.595(9) 6 ?
Ca2 O5 2.595(9) . ?
Ca2 C2 2.952(6) 6 ?
Ca2 C2 2.952(6) . ?
Ca2 Ca1 4.196(6) 1_556 ?
Ca3 O8 2.337(8) 2_665 ?
Ca3 O12 2.370(7) 5_665 ?
Ca3 O10 2.465(8) 5_665 ?
Ca3 O1 2.487(8) 4 ?
Ca3 O11 2.557(9) 5_665 ?
Ca3 O6 2.583(8) 4 ?
Ca3 O4 2.587(7) 4 ?
Ca3 O11 2.615(9) 4 ?
Ca3 C6 2.965(4) . ?
Ca3 C2 2.976(6) 4 ?
Ca3 Ba3 4.192(3) 4 ?
Ca3 Ba3 4.198(3) 4_556 ?
C1 O1 1.323(10) . ?
C1 O2 1.339(10) . ?
C1 O3 1.360(11) . ?
C1 Ca1 3.099(8) 1_556 ?
C1 Ba3 3.173(7) 1_556 ?
C1 Ba1 3.208(7) 3_666 ?
C2 O4 1.253(9) . ?
C2 O5 1.289(9) . ?
C2 O6 1.338(9) . ?
C2 Ca3 2.976(6) 4 ?
C2 Ba2 3.151(6) 3_665 ?
C3 O14 1.264(10) 3 ?
C3 O14 1.264(10) 2 ?
C3 O14 1.264(10) . ?
C3 Ba2 3.172(7) 3_665 ?
C3 Ba2 3.172(7) 1_455 ?
C3 Ba2 3.172(7) 2_545 ?
C3 Ca1 3.206(9) 3 ?
C3 Ca1 3.206(9) 2 ?
C4 O7 1.236(8) . ?
C4 O7 1.236(8) 3 ?
C4 O7 1.236(8) 2 ?
C4 Ba2 3.169(4) 1_455 ?
C4 Ba2 3.169(4) 2_545 ?
C4 Ba2 3.169(4) 3_665 ?
C4 Ca1 3.226(6) 2_556 ?
C4 Ca1 3.226(6) 1_556 ?
C4 Ca1 3.226(6) 3_556 ?
C5 O9 1.272(10) . ?
C5 O8 1.315(9) 4 ?
C5 O8 1.315(9) 3 ?
C5 Ba3 3.185(6) 1_556 ?
C5 Ba3 3.185(6) 6_556 ?
C5 Ba1 3.213(8) 1_556 ?
C6 O11 1.276(10) 6_565 ?
C6 O11 1.276(10) 4 ?
C6 O11 1.276(10) 5_665 ?
C6 Ca3 2.965(4) 3_565 ?
C6 Ca3 2.965(4) 2_665 ?
C7 O10 1.332(9) 4 ?
C7 O10 1.332(9) 6_565 ?
C7 O10 1.332(9) 5_665 ?
C7 Ba3 3.177(4) 6_566 ?
C7 Ba3 3.177(4) 4_556 ?
C7 Ba3 3.177(4) 5_666 ?
C8 O13 1.240(11) . ?
C8 O12 1.291(8) 6 ?
C8 O12 1.291(9) . ?
C8 Ba3 3.167(6) 6 ?
O1 Ca3 2.487(8) 4 ?
O1 Ba3 2.832(7) 1_556 ?
O1 Ba1 2.833(8) 3_666 ?
O2 Ca1 2.753(7) 1_556 ?
O2 Ba3 2.815(7) 1_556 ?
O3 Ca1 2.634(8) 1_556 ?
O3 Ba2 2.679(8) 3_665 ?
O3 Ba1 2.852(7) 3_666 ?
O4 Ca3 2.587(7) 4 ?
O4 Ba1 2.765(8) 3_665 ?
O4 Ba2 2.869(7) 3_665 ?
O5 Ba2 2.758(8) 3_665 ?
O6 Ca3 2.583(8) 4 ?
O7 Ca1 2.200(10) 1_556 ?
O7 Ba2 2.875(4) 2_545 ?
O7 Ba2 2.875(4) 3_665 ?
O8 C5 1.315(9) 2 ?
O8 Ca3 2.337(8) 3_565 ?
O8 Ba1 2.845(7) 2_556 ?
O8 Ba3 2.878(7) 4_556 ?
O9 Ba3 2.834(6) 1_556 ?
O9 Ba3 2.834(6) 6_556 ?
O10 C7 1.332(9) 4 ?
O10 Ca3 2.465(8) 5_655 ?
O10 Ba3 2.793(7) 2_656 ?
O10 Ba3 2.828(8) 1_556 ?
O11 C6 1.276(10) 4 ?
O11 Ca3 2.557(9) 5_655 ?
O11 Ca3 2.615(9) 4 ?
O12 Ca3 2.370(7) 5_655 ?
O13 Ba3 2.832(4) 6 ?
O14 Ba2 2.856(8) 3_665 ?
O14 Ba2 2.856(8) 2_545 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O4 Ba1 O4 67.2(3) 2_655 5_655 ?
O4 Ba1 O12 66.21(19) 2_655 . ?
O4 Ba1 O12 91.6(2) 5_655 . ?
O4 Ba1 O12 91.6(2) 2_655 6 ?
O4 Ba1 O12 66.21(19) 5_655 6 ?
O12 Ba1 O12 45.9(3) . 6 ?
O4 Ba1 O1 140.3(2) 2_655 5_654 ?
O4 Ba1 O1 75.7(2) 5_655 5_654 ?
O12 Ba1 O1 130.2(2) . 5_654 ?
O12 Ba1 O1 86.0(2) 6 5_654 ?
O4 Ba1 O1 75.7(2) 2_655 2_654 ?
O4 Ba1 O1 140.3(2) 5_655 2_654 ?
O12 Ba1 O1 86.0(2) . 2_654 ?
O12 Ba1 O1 130.2(2) 6 2_654 ?
O1 Ba1 O1 133.2(3) 5_654 2_654 ?
O4 Ba1 O8 152.0(2) 2_655 3_554 ?
O4 Ba1 O8 116.6(2) 5_655 3_554 ?
O12 Ba1 O8 85.83(18) . 3_554 ?
O12 Ba1 O8 67.68(17) 6 3_554 ?
O1 Ba1 O8 59.9(2) 5_654 3_554 ?
O1 Ba1 O8 102.8(2) 2_654 3_554 ?
O4 Ba1 O8 116.6(2) 2_655 4_554 ?
O4 Ba1 O8 152.0(2) 5_655 4_554 ?
O12 Ba1 O8 67.68(17) . 4_554 ?
O12 Ba1 O8 85.83(18) 6 4_554 ?
O1 Ba1 O8 102.8(2) 5_654 4_554 ?
O1 Ba1 O8 59.9(2) 2_654 4_554 ?
O8 Ba1 O8 46.4(3) 3_554 4_554 ?
O4 Ba1 O3 73.9(2) 2_655 2_654 ?
O4 Ba1 O3 105.4(2) 5_655 2_654 ?
O12 Ba1 O3 125.8(2) . 2_654 ?
O12 Ba1 O3 165.38(19) 6 2_654 ?
O1 Ba1 O3 103.94(18) 5_654 2_654 ?
O1 Ba1 O3 48.6(3) 2_654 2_654 ?
O8 Ba1 O3 126.5(2) 3_554 2_654 ?
O8 Ba1 O3 102.0(2) 4_554 2_654 ?
O4 Ba1 O3 105.4(2) 2_655 5_654 ?
O4 Ba1 O3 73.9(2) 5_655 5_654 ?
O12 Ba1 O3 165.38(19) . 5_654 ?
O12 Ba1 O3 125.8(2) 6 5_654 ?
O1 Ba1 O3 48.6(3) 5_654 5_654 ?
O1 Ba1 O3 103.94(18) 2_654 5_654 ?
O8 Ba1 O3 102.0(2) 3_554 5_654 ?
O8 Ba1 O3 126.5(2) 4_554 5_654 ?
O3 Ba1 O3 58.8(3) 2_654 5_654 ?
O4 Ba1 C8 83.9(2) 2_655 . ?
O4 Ba1 C8 83.9(2) 5_655 . ?
O12 Ba1 C8 23.88(17) . . ?
O12 Ba1 C8 23.88(17) 6 . ?
O1 Ba1 C8 106.37(16) 5_654 . ?
O1 Ba1 C8 106.37(16) 2_654 . ?
O8 Ba1 C8 69.6(2) 3_554 . ?
O8 Ba1 C8 69.6(2) 4_554 . ?
O3 Ba1 C8 149.64(17) 2_654 . ?
O3 Ba1 C8 149.64(17) 5_654 . ?
O4 Ba1 C1 69.0(2) 2_655 2_654 ?
O4 Ba1 C1 121.9(2) 5_655 2_654 ?
O12 Ba1 C1 103.6(2) . 2_654 ?
O12 Ba1 C1 149.5(2) 6 2_654 ?
O1 Ba1 C1 124.11(19) 5_654 2_654 ?
O1 Ba1 C1 24.3(2) 2_654 2_654 ?
O8 Ba1 C1 120.1(2) 3_554 2_654 ?
O8 Ba1 C1 82.5(2) 4_554 2_654 ?
O3 Ba1 C1 25.1(2) 2_654 2_654 ?
O3 Ba1 C1 83.2(2) 5_654 2_654 ?
C8 Ba1 C1 126.64(12) . 2_654 ?
O3 Ba2 O3 63.1(3) 2_655 5_655 ?
O3 Ba2 O5 138.9(3) 2_655 5_655 ?
O3 Ba2 O5 77.9(2) 5_655 5_655 ?
O3 Ba2 O5 77.9(2) 2_655 2_655 ?
O3 Ba2 O5 138.9(2) 5_655 2_655 ?
O5 Ba2 O5 134.2(3) 5_655 2_655 ?
O3 Ba2 O14 148.8(3) 2_655 3_655 ?
O3 Ba2 O14 117.0(3) 5_655 3_655 ?
O5 Ba2 O14 61.1(3) 5_655 3_655 ?
O5 Ba2 O14 102.9(3) 2_655 3_655 ?
O3 Ba2 O14 117.0(3) 2_655 2_655 ?
O3 Ba2 O14 148.8(3) 5_655 2_655 ?
O5 Ba2 O14 102.9(3) 5_655 2_655 ?
O5 Ba2 O14 61.1(3) 2_655 2_655 ?
O14 Ba2 O14 45.1(4) 3_655 2_655 ?
O3 Ba2 O4 107.1(2) 2_655 5_655 ?
O3 Ba2 O4 74.7(2) 5_655 5_655 ?
O5 Ba2 O4 46.7(3) 5_655 5_655 ?
O5 Ba2 O4 107.3(2) 2_655 5_655 ?
O14 Ba2 O4 102.4(3) 3_655 5_655 ?
O14 Ba2 O4 128.6(3) 2_655 5_655 ?
O3 Ba2 O4 74.7(2) 2_655 2_655 ?
O3 Ba2 O4 107.1(2) 5_655 2_655 ?
O5 Ba2 O4 107.3(2) 5_655 2_655 ?
O5 Ba2 O4 46.7(3) 2_655 2_655 ?
O14 Ba2 O4 128.6(3) 3_655 2_655 ?
O14 Ba2 O4 102.4(3) 2_655 2_655 ?
O4 Ba2 O4 64.4(3) 5_655 2_655 ?
O3 Ba2 O7 67.5(2) 2_655 2_655 ?
O3 Ba2 O7 90.3(2) 5_655 2_655 ?
O5 Ba2 O7 127.9(2) 5_655 2_655 ?
O5 Ba2 O7 85.9(2) 2_655 2_655 ?
O14 Ba2 O7 81.4(3) 3_655 2_655 ?
O14 Ba2 O7 64.2(3) 2_655 2_655 ?
O4 Ba2 O7 164.8(2) 5_655 2_655 ?
O4 Ba2 O7 124.6(2) 2_655 2_655 ?
O3 Ba2 O7 90.3(2) 2_655 3_655 ?
O3 Ba2 O7 67.5(2) 5_655 3_655 ?
O5 Ba2 O7 85.9(2) 5_655 3_655 ?
O5 Ba2 O7 127.9(2) 2_655 3_655 ?
O14 Ba2 O7 64.2(3) 3_655 3_655 ?
O14 Ba2 O7 81.4(3) 2_655 3_655 ?
O4 Ba2 O7 124.6(2) 5_655 3_655 ?
O4 Ba2 O7 164.8(2) 2_655 3_655 ?
O7 Ba2 O7 43.7(3) 2_655 3_655 ?
O3 Ba2 C2 121.5(2) 2_655 5_655 ?
O3 Ba2 C2 70.8(2) 5_655 5_655 ?
O5 Ba2 C2 24.03(18) 5_655 5_655 ?
O5 Ba2 C2 126.0(2) 2_655 5_655 ?
O14 Ba2 C2 83.8(2) 3_655 5_655 ?
O14 Ba2 C2 121.1(3) 2_655 5_655 ?
O4 Ba2 C2 23.42(18) 5_655 5_655 ?
O4 Ba2 C2 87.2(2) 2_655 5_655 ?
O7 Ba2 C2 147.2(2) 2_655 5_655 ?
O7 Ba2 C2 103.60(19) 3_655 5_655 ?
O3 Ba2 C2 70.8(2) 2_655 2_655 ?
O3 Ba2 C2 121.5(2) 5_655 2_655 ?
O5 Ba2 C2 126.0(2) 5_655 2_655 ?
O5 Ba2 C2 24.03(18) 2_655 2_655 ?
O14 Ba2 C2 121.1(3) 3_655 2_655 ?
O14 Ba2 C2 83.8(2) 2_655 2_655 ?
O4 Ba2 C2 87.18(19) 5_655 2_655 ?
O4 Ba2 C2 23.42(18) 2_655 2_655 ?
O7 Ba2 C2 103.60(19) 2_655 2_655 ?
O7 Ba2 C2 147.2(2) 3_655 2_655 ?
C2 Ba2 C2 109.1(2) 5_655 2_655 ?
O6 Ba3 O11 62.8(3) . . ?
O6 Ba3 O10 107.2(2) . 3_664 ?
O11 Ba3 O10 79.0(2) . 3_664 ?
O6 Ba3 O2 77.67(19) . 1_554 ?
O11 Ba3 O2 138.5(2) . 1_554 ?
O10 Ba3 O2 102.43(18) 3_664 1_554 ?
O6 Ba3 O10 138.3(2) . 1_554 ?
O11 Ba3 O10 77.9(2) . 1_554 ?
O10 Ba3 O10 48.5(4) 3_664 1_554 ?
O2 Ba3 O10 134.0(2) 1_554 1_554 ?
O6 Ba3 O1 78.4(2) . 1_554 ?
O11 Ba3 O1 107.9(2) . 1_554 ?
O10 Ba3 O1 57.0(3) 3_664 1_554 ?
O2 Ba3 O1 48.4(3) 1_554 1_554 ?
O10 Ba3 O1 102.41(18) 1_554 1_554 ?
O6 Ba3 O13 66.9(2) . . ?
O11 Ba3 O13 90.4(2) . . ?
O10 Ba3 O13 169.37(19) 3_664 . ?
O2 Ba3 O13 85.3(2) 1_554 . ?
O10 Ba3 O13 129.8(2) 1_554 . ?
O1 Ba3 O13 127.5(2) 1_554 . ?
O6 Ba3 O9 118.0(2) . 1_554 ?
O11 Ba3 O9 151.3(3) . 1_554 ?
O10 Ba3 O9 123.5(2) 3_664 1_554 ?
O2 Ba3 O9 59.9(2) 1_554 1_554 ?
O10 Ba3 O9 103.1(2) 1_554 1_554 ?
O1 Ba3 O9 100.0(2) 1_554 1_554 ?
O13 Ba3 O9 66.7(2) . 1_554 ?
O6 Ba3 O12 90.76(18) . . ?
O11 Ba3 O12 66.7(2) . . ?
O10 Ba3 O12 128.1(2) 3_664 . ?
O2 Ba3 O12 129.2(2) 1_554 . ?
O10 Ba3 O12 85.9(2) 1_554 . ?
O1 Ba3 O12 169.17(17) 1_554 . ?
O13 Ba3 O12 45.6(3) . . ?
O9 Ba3 O12 84.7(2) 1_554 . ?
O6 Ba3 O8 151.7(2) . 4_554 ?
O11 Ba3 O8 117.7(2) . 4_554 ?
O10 Ba3 O8 100.3(2) 3_664 4_554 ?
O2 Ba3 O8 103.1(2) 1_554 4_554 ?
O10 Ba3 O8 60.1(2) 1_554 4_554 ?
O1 Ba3 O8 123.7(2) 1_554 4_554 ?
O13 Ba3 O8 84.8(2) . 4_554 ?
O9 Ba3 O8 46.5(3) 1_554 4_554 ?
O12 Ba3 O8 66.50(17) . 4_554 ?
O6 Ba3 C8 82.9(2) . . ?
O11 Ba3 C8 83.2(2) . . ?
O10 Ba3 C8 152.1(2) 3_664 . ?
O2 Ba3 C8 105.15(16) 1_554 . ?
O10 Ba3 C8 106.9(2) 1_554 . ?
O1 Ba3 C8 150.4(2) 1_554 . ?
O13 Ba3 C8 23.0(2) . . ?
O9 Ba3 C8 69.0(2) 1_554 . ?
O12 Ba3 C8 24.06(18) . . ?
O8 Ba3 C8 69.4(2) 4_554 . ?
O6 Ba3 C1 71.5(2) . 1_554 ?
O11 Ba3 C1 121.1(2) . 1_554 ?
O10 Ba3 C1 81.3(2) 3_664 1_554 ?
O2 Ba3 C1 24.94(18) 1_554 1_554 ?
O10 Ba3 C1 123.7(2) 1_554 1_554 ?
O1 Ba3 C1 24.6(2) 1_554 1_554 ?
O13 Ba3 C1 104.3(2) . 1_554 ?
O9 Ba3 C1 82.7(2) 1_554 1_554 ?
O12 Ba3 C1 149.8(2) . 1_554 ?
O8 Ba3 C1 120.2(2) 4_554 1_554 ?
C8 Ba3 C1 126.50(17) . 1_554 ?
O14 Ca1 O7 89.5(4) . 1_554 ?
O14 Ca1 O5 72.8(4) . . ?
O7 Ca1 O5 142.5(2) 1_554 . ?
O14 Ca1 O5 72.8(4) . 6 ?
O7 Ca1 O5 142.5(2) 1_554 6 ?
O5 Ca1 O5 63.7(4) . 6 ?
O14 Ca1 O3 108.5(2) . 6_554 ?
O7 Ca1 O3 78.8(2) 1_554 6_554 ?
O5 Ca1 O3 137.7(3) . 6_554 ?
O5 Ca1 O3 76.2(2) 6 6_554 ?
O14 Ca1 O3 108.5(2) . 1_554 ?
O7 Ca1 O3 78.8(2) 1_554 1_554 ?
O5 Ca1 O3 76.2(2) . 1_554 ?
O5 Ca1 O3 137.7(3) 6 1_554 ?
O3 Ca1 O3 136.2(4) 6_554 1_554 ?
O14 Ca1 O2 146.8(3) . 6_554 ?
O7 Ca1 O2 107.7(3) 1_554 6_554 ?
O5 Ca1 O2 104.7(3) . 6_554 ?
O5 Ca1 O2 76.6(2) 6 6_554 ?
O3 Ca1 O2 50.7(3) 6_554 6_554 ?
O3 Ca1 O2 102.7(2) 1_554 6_554 ?
O14 Ca1 O2 146.8(3) . 1_554 ?
O7 Ca1 O2 107.7(3) 1_554 1_554 ?
O5 Ca1 O2 76.6(2) . 1_554 ?
O5 Ca1 O2 104.7(3) 6 1_554 ?
O3 Ca1 O2 102.7(2) 6_554 1_554 ?
O3 Ca1 O2 50.7(3) 1_554 1_554 ?
O2 Ca1 O2 54.8(3) 6_554 1_554 ?
O14 Ca1 C1 126.83(18) . 1_554 ?
O7 Ca1 C1 97.3(3) 1_554 1_554 ?
O5 Ca1 C1 70.3(2) . 1_554 ?
O5 Ca1 C1 119.8(3) 6 1_554 ?
O3 Ca1 C1 124.6(3) 6_554 1_554 ?
O3 Ca1 C1 25.9(2) 1_554 1_554 ?
O2 Ca1 C1 80.0(2) 6_554 1_554 ?
O2 Ca1 C1 25.59(19) 1_554 1_554 ?
O14 Ca1 C1 126.83(18) . 6_554 ?
O7 Ca1 C1 97.3(3) 1_554 6_554 ?
O5 Ca1 C1 119.8(3) . 6_554 ?
O5 Ca1 C1 70.3(2) 6 6_554 ?
O3 Ca1 C1 25.9(2) 6_554 6_554 ?
O3 Ca1 C1 124.6(3) 1_554 6_554 ?
O2 Ca1 C1 25.59(19) 6_554 6_554 ?
O2 Ca1 C1 80.0(2) 1_554 6_554 ?
C1 Ca1 C1 104.6(3) 1_554 6_554 ?
O14 Ca1 C3 16.0(4) . . ?
O7 Ca1 C3 73.4(3) 1_554 . ?
O5 Ca1 C3 86.3(3) . . ?
O5 Ca1 C3 86.3(3) 6 . ?
O3 Ca1 C3 104.5(2) 6_554 . ?
O3 Ca1 C3 104.5(2) 1_554 . ?
O2 Ca1 C3 152.40(16) 6_554 . ?
O2 Ca1 C3 152.40(16) 1_554 . ?
C1 Ca1 C3 127.58(15) 1_554 . ?
C1 Ca1 C3 127.58(15) 6_554 . ?
O14 Ca1 C4 74.6(4) . 1_554 ?
O7 Ca1 C4 14.9(3) 1_554 1_554 ?
O5 Ca1 C4 133.6(2) . 1_554 ?
O5 Ca1 C4 133.6(2) 6 1_554 ?
O3 Ca1 C4 84.0(2) 6_554 1_554 ?
O3 Ca1 C4 84.0(2) 1_554 1_554 ?
O2 Ca1 C4 120.5(3) 6_554 1_554 ?
O2 Ca1 C4 120.5(3) 1_554 1_554 ?
C1 Ca1 C4 106.1(2) 1_554 1_554 ?
C1 Ca1 C4 106.1(2) 6_554 1_554 ?
C3 Ca1 C4 58.5(3) . 1_554 ?
O9 Ca2 O13 78.8(3) . . ?
O9 Ca2 O2 71.4(3) . . ?
O13 Ca2 O2 136.1(2) . . ?
O9 Ca2 O2 71.4(3) . 6 ?
O13 Ca2 O2 136.1(2) . 6 ?
O2 Ca2 O2 61.7(3) . 6 ?
O9 Ca2 O6 101.89(19) . 6 ?
O13 Ca2 O6 76.08(19) . 6 ?
O2 Ca2 O6 140.6(3) . 6 ?
O2 Ca2 O6 79.3(2) 6 6 ?
O9 Ca2 O6 101.89(19) . . ?
O13 Ca2 O6 76.1(2) . . ?
O2 Ca2 O6 79.3(2) . . ?
O2 Ca2 O6 140.6(3) 6 . ?
O6 Ca2 O6 138.7(4) 6 . ?
O9 Ca2 O5 146.5(2) . 6 ?
O13 Ca2 O5 108.8(3) . 6 ?
O2 Ca2 O5 113.9(3) . 6 ?
O2 Ca2 O5 82.2(3) 6 6 ?
O6 Ca2 O5 51.8(3) 6 6 ?
O6 Ca2 O5 111.7(3) . 6 ?
O9 Ca2 O5 146.5(2) . . ?
O13 Ca2 O5 108.8(3) . . ?
O2 Ca2 O5 82.2(3) . . ?
O2 Ca2 O5 113.9(3) 6 . ?
O6 Ca2 O5 111.7(3) 6 . ?
O6 Ca2 O5 51.8(3) . . ?
O5 Ca2 O5 63.7(3) 6 . ?
O9 Ca2 C2 123.17(14) . 6 ?
O13 Ca2 C2 96.93(19) . 6 ?
O2 Ca2 C2 126.3(2) . 6 ?
O2 Ca2 C2 74.6(2) 6 6 ?
O6 Ca2 C2 26.9(2) 6 6 ?
O6 Ca2 C2 132.4(3) . 6 ?
O5 Ca2 C2 25.9(2) 6 6 ?
O5 Ca2 C2 89.0(2) . 6 ?
O9 Ca2 C2 123.17(14) . . ?
O13 Ca2 C2 96.93(19) . . ?
O2 Ca2 C2 74.6(2) . . ?
O2 Ca2 C2 126.3(2) 6 . ?
O6 Ca2 C2 132.4(3) 6 . ?
O6 Ca2 C2 26.9(2) . . ?
O5 Ca2 C2 89.0(2) 6 . ?
O5 Ca2 C2 25.9(2) . . ?
C2 Ca2 C2 113.6(3) 6 . ?
O9 Ca2 Ca1 172.7(3) . . ?
O13 Ca2 Ca1 93.9(2) . . ?
O2 Ca2 Ca1 114.7(2) . . ?
O2 Ca2 Ca1 114.7(2) 6 . ?
O6 Ca2 Ca1 76.08(18) 6 . ?
O6 Ca2 Ca1 76.08(18) . . ?
O5 Ca2 Ca1 36.30(19) 6 . ?
O5 Ca2 Ca1 36.30(19) . . ?
C2 Ca2 Ca1 57.26(15) 6 . ?
C2 Ca2 Ca1 57.26(15) . . ?
O9 Ca2 Ca1 93.2(3) . 1_556 ?
O13 Ca2 Ca1 172.1(2) . 1_556 ?
O2 Ca2 Ca1 38.93(16) . 1_556 ?
O2 Ca2 Ca1 38.93(16) 6 1_556 ?
O6 Ca2 Ca1 105.88(19) 6 1_556 ?
O6 Ca2 Ca1 105.88(19) . 1_556 ?
O5 Ca2 Ca1 77.8(2) 6 1_556 ?
O5 Ca2 Ca1 77.8(2) . 1_556 ?
C2 Ca2 Ca1 87.37(15) 6 1_556 ?
C2 Ca2 Ca1 87.37(15) . 1_556 ?
Ca1 Ca2 Ca1 94.03(10) . 1_556 ?
O8 Ca3 O12 78.5(3) 2_665 5_665 ?
O8 Ca3 O10 72.9(3) 2_665 5_665 ?
O12 Ca3 O10 136.3(2) 5_665 5_665 ?
O8 Ca3 O1 72.0(3) 2_665 4 ?
O12 Ca3 O1 134.0(2) 5_665 4 ?
O10 Ca3 O1 65.6(3) 5_665 4 ?
O8 Ca3 O11 102.6(3) 2_665 5_665 ?
O12 Ca3 O11 78.1(3) 5_665 5_665 ?
O10 Ca3 O11 76.7(3) 5_665 5_665 ?
O1 Ca3 O11 142.0(3) 4 5_665 ?
O8 Ca3 O6 143.9(2) 2_665 4 ?
O12 Ca3 O6 111.2(2) 5_665 4 ?
O10 Ca3 O6 111.5(3) 5_665 4 ?
O1 Ca3 O6 77.6(3) 4 4 ?
O11 Ca3 O6 113.4(3) 5_665 4 ?
O8 Ca3 O4 102.6(2) 2_665 4 ?
O12 Ca3 O4 75.7(2) 5_665 4 ?
O10 Ca3 O4 142.3(3) 5_665 4 ?
O1 Ca3 O4 77.2(2) 4 4 ?
O11 Ca3 O4 138.8(4) 5_665 4 ?
O6 Ca3 O4 50.9(3) 4 4 ?
O8 Ca3 O11 143.4(3) 2_665 4 ?
O12 Ca3 O11 112.5(3) 5_665 4 ?
O10 Ca3 O11 76.3(3) 5_665 4 ?
O1 Ca3 O11 112.3(3) 4 4 ?
O11 Ca3 O11 50.5(5) 5_665 4 ?
O6 Ca3 O11 67.0(3) 4 4 ?
O4 Ca3 O11 113.8(3) 4 4 ?
O8 Ca3 C6 122.56(19) 2_665 . ?
O12 Ca3 C6 97.8(2) 5_665 . ?
O10 Ca3 C6 72.0(3) 5_665 . ?
O1 Ca3 C6 127.8(3) 4 . ?
O11 Ca3 C6 25.4(2) 5_665 . ?
O6 Ca3 C6 91.4(2) 4 . ?
O4 Ca3 C6 132.4(3) 4 . ?
O11 Ca3 C6 25.5(2) 4 . ?
O8 Ca3 C2 121.74(19) 2_665 4 ?
O12 Ca3 C2 95.6(2) 5_665 4 ?
O10 Ca3 C2 127.5(2) 5_665 4 ?
O1 Ca3 C2 72.3(2) 4 4 ?
O11 Ca3 C2 133.2(3) 5_665 4 ?
O6 Ca3 C2 26.66(19) 4 4 ?
O4 Ca3 C2 24.8(2) 4 4 ?
O11 Ca3 C2 92.8(3) 4 4 ?
C6 Ca3 C2 115.7(2) . 4 ?
O8 Ca3 Ba3 172.2(3) 2_665 4 ?
O12 Ca3 Ba3 93.71(19) 5_665 4 ?
O10 Ca3 Ba3 113.7(2) 5_665 4 ?
O1 Ca3 Ba3 114.0(2) 4 4 ?
O11 Ca3 Ba3 75.9(2) 5_665 4 ?
O6 Ca3 Ba3 39.07(18) 4 4 ?
O4 Ca3 Ba3 74.74(19) 4 4 ?
O11 Ca3 Ba3 40.5(2) 4 4 ?
C6 Ca3 Ba3 58.42(15) . 4 ?
C2 Ca3 Ba3 58.14(13) 4 4 ?
O8 Ca3 Ba3 93.9(3) 2_665 4_556 ?
O12 Ca3 Ba3 172.4(2) 5_665 4_556 ?
O10 Ca3 Ba3 39.82(17) 5_665 4_556 ?
O1 Ca3 Ba3 40.87(17) 4 4_556 ?
O11 Ca3 Ba3 104.6(2) 5_665 4_556 ?
O6 Ca3 Ba3 74.54(18) 4 4_556 ?
O4 Ca3 Ba3 105.52(19) 4 4_556 ?
O11 Ca3 Ba3 74.1(2) 4 4_556 ?
C6 Ca3 Ba3 86.92(17) . 4_556 ?
C2 Ca3 Ba3 87.67(15) 4 4_556 ?
Ba3 Ca3 Ba3 93.87(5) 4 4_556 ?
O1 C1 O2 121.0(6) . . ?
O1 C1 O3 121.6(6) . . ?
O2 C1 O3 117.4(6) . . ?
O1 C1 Ca1 162.4(6) . 1_556 ?
O2 C1 Ca1 62.6(4) . 1_556 ?
O3 C1 Ca1 57.6(4) . 1_556 ?
O1 C1 Ba3 63.1(4) . 1_556 ?
O2 C1 Ba3 62.4(4) . 1_556 ?
O3 C1 Ba3 157.1(6) . 1_556 ?
Ca1 C1 Ba3 110.5(2) 1_556 1_556 ?
O1 C1 Ba1 61.8(4) . 3_666 ?
O2 C1 Ba1 161.5(6) . 3_666 ?
O3 C1 Ba1 62.7(4) . 3_666 ?
Ca1 C1 Ba1 109.1(2) 1_556 3_666 ?
Ba3 C1 Ba1 109.7(2) 1_556 3_666 ?
O4 C2 O5 123.0(6) . . ?
O4 C2 O6 118.2(5) . . ?
O5 C2 O6 118.7(5) . . ?
O4 C2 Ca2 157.9(6) . . ?
O5 C2 Ca2 61.4(4) . . ?
O6 C2 Ca2 60.7(4) . . ?
O4 C2 Ca3 60.0(4) . 4 ?
O5 C2 Ca3 162.9(6) . 4 ?
O6 C2 Ca3 60.1(4) . 4 ?
Ca2 C2 Ca3 109.2(2) . 4 ?
O4 C2 Ba2 65.6(4) . 3_665 ?
O5 C2 Ba2 60.6(4) . 3_665 ?
O6 C2 Ba2 157.5(6) . 3_665 ?
Ca2 C2 Ba2 106.9(2) . 3_665 ?
Ca3 C2 Ba2 113.3(2) 4 3_665 ?
O14 C3 O14 119.99(3) 3 2 ?
O14 C3 O14 119.99(3) 3 . ?
O14 C3 O14 119.99(3) 2 . ?
O14 C3 Ba2 152.4(12) 3 3_665 ?
O14 C3 Ba2 64.1(5) 2 3_665 ?
O14 C3 Ba2 64.1(5) . 3_665 ?
O14 C3 Ba2 64.1(5) 3 1_455 ?
O14 C3 Ba2 64.1(5) 2 1_455 ?
O14 C3 Ba2 152.4(12) . 1_455 ?
Ba2 C3 Ba2 99.6(3) 3_665 1_455 ?
O14 C3 Ba2 64.1(5) 3 2_545 ?
O14 C3 Ba2 152.4(12) 2 2_545 ?
O14 C3 Ba2 64.1(5) . 2_545 ?
Ba2 C3 Ba2 99.6(3) 3_665 2_545 ?
Ba2 C3 Ba2 99.6(3) 1_455 2_545 ?
O14 C3 Ca1 28.5(8) 3 3 ?
O14 C3 Ca1 115.7(6) 2 3 ?
O14 C3 Ca1 115.7(6) . 3 ?
Ba2 C3 Ca1 179.2(5) 3_665 3 ?
Ba2 C3 Ca1 80.94(8) 1_455 3 ?
Ba2 C3 Ca1 80.94(8) 2_545 3 ?
O14 C3 Ca1 115.7(6) 3 . ?
O14 C3 Ca1 115.7(6) 2 . ?
O14 C3 Ca1 28.5(8) . . ?
Ba2 C3 Ca1 80.94(8) 3_665 . ?
Ba2 C3 Ca1 179.2(5) 1_455 . ?
Ba2 C3 Ca1 80.94(8) 2_545 . ?
Ca1 C3 Ca1 98.5(3) 3 . ?
O14 C3 Ca1 115.7(6) 3 2 ?
O14 C3 Ca1 28.5(8) 2 2 ?
O14 C3 Ca1 115.7(6) . 2 ?
Ba2 C3 Ca1 80.94(8) 3_665 2 ?
Ba2 C3 Ca1 80.94(8) 1_455 2 ?
Ba2 C3 Ca1 179.2(5) 2_545 2 ?
Ca1 C3 Ca1 98.5(3) 3 2 ?
Ca1 C3 Ca1 98.5(3) . 2 ?
O7 C4 O7 119.83(8) . 3 ?
O7 C4 O7 119.83(8) . 2 ?
O7 C4 O7 119.83(8) 3 2 ?
O7 C4 Ba2 154.3(7) . 1_455 ?
O7 C4 Ba2 65.1(3) 3 1_455 ?
O7 C4 Ba2 65.1(3) 2 1_455 ?
O7 C4 Ba2 65.1(3) . 2_545 ?
O7 C4 Ba2 65.1(3) 3 2_545 ?
O7 C4 Ba2 154.3(7) 2 2_545 ?
Ba2 C4 Ba2 99.70(18) 1_455 2_545 ?
O7 C4 Ba2 65.1(3) . 3_665 ?
O7 C4 Ba2 154.3(7) 3 3_665 ?
O7 C4 Ba2 65.1(3) 2 3_665 ?
Ba2 C4 Ba2 99.70(18) 1_455 3_665 ?
Ba2 C4 Ba2 99.70(18) 2_545 3_665 ?
O7 C4 Ca1 114.5(3) . 2_556 ?
O7 C4 Ca1 114.5(3) 3 2_556 ?
O7 C4 Ca1 27.2(5) 2 2_556 ?
Ba2 C4 Ca1 81.27(8) 1_455 2_556 ?
Ba2 C4 Ca1 178.5(3) 2_545 2_556 ?
Ba2 C4 Ca1 81.27(8) 3_665 2_556 ?
O7 C4 Ca1 27.2(5) . 1_556 ?
O7 C4 Ca1 114.5(3) 3 1_556 ?
O7 C4 Ca1 114.5(3) 2 1_556 ?
Ba2 C4 Ca1 178.5(3) 1_455 1_556 ?
Ba2 C4 Ca1 81.27(8) 2_545 1_556 ?
Ba2 C4 Ca1 81.27(8) 3_665 1_556 ?
Ca1 C4 Ca1 97.7(2) 2_556 1_556 ?
O7 C4 Ca1 114.5(3) . 3_556 ?
O7 C4 Ca1 27.2(5) 3 3_556 ?
O7 C4 Ca1 114.5(3) 2 3_556 ?
Ba2 C4 Ca1 81.27(8) 1_455 3_556 ?
Ba2 C4 Ca1 81.27(8) 2_545 3_556 ?
Ba2 C4 Ca1 178.5(3) 3_665 3_556 ?
Ca1 C4 Ca1 97.7(2) 2_556 3_556 ?
Ca1 C4 Ca1 97.7(2) 1_556 3_556 ?
O9 C5 O8 121.3(3) . 4 ?
O9 C5 O8 121.3(3) . 3 ?
O8 C5 O8 116.8(6) 4 3 ?
O9 C5 Ba3 62.6(3) . 1_556 ?
O8 C5 Ba3 64.6(4) 4 1_556 ?
O8 C5 Ba3 146.7(7) 3 1_556 ?
O9 C5 Ba3 62.6(3) . 6_556 ?
O8 C5 Ba3 146.7(7) 4 6_556 ?
O8 C5 Ba3 64.6(4) 3 6_556 ?
Ba3 C5 Ba3 95.9(2) 1_556 6_556 ?
O9 C5 Ba1 145.5(8) . 1_556 ?
O8 C5 Ba1 62.1(4) 4 1_556 ?
O8 C5 Ba1 62.1(4) 3 1_556 ?
Ba3 C5 Ba1 95.9(2) 1_556 1_556 ?
Ba3 C5 Ba1 95.9(2) 6_556 1_556 ?
O11 C6 O11 119.57(15) 6_565 4 ?
O11 C6 O11 119.57(15) 6_565 5_665 ?
O11 C6 O11 119.57(15) 4 5_665 ?
O11 C6 Ca3 61.7(4) 6_565 3_565 ?
O11 C6 Ca3 59.1(4) 4 3_565 ?
O11 C6 Ca3 157.4(8) 5_665 3_565 ?
O11 C6 Ca3 59.1(4) 6_565 2_665 ?
O11 C6 Ca3 157.4(8) 4 2_665 ?
O11 C6 Ca3 61.7(4) 5_665 2_665 ?
Ca3 C6 Ca3 110.2(2) 3_565 2_665 ?
O11 C6 Ca3 157.4(8) 6_565 . ?
O11 C6 Ca3 61.7(4) 4 . ?
O11 C6 Ca3 59.1(4) 5_665 . ?
Ca3 C6 Ca3 110.2(2) 3_565 . ?
Ca3 C6 Ca3 110.2(2) 2_665 . ?
O10 C7 O10 119.999(10) 4 6_565 ?
O10 C7 O10 119.999(13) 4 5_665 ?
O10 C7 O10 119.999(10) 6_565 5_665 ?
O10 C7 Ba3 61.3(4) 4 6_566 ?
O10 C7 Ba3 62.8(4) 6_565 6_566 ?
O10 C7 Ba3 160.0(8) 5_665 6_566 ?
O10 C7 Ba3 62.8(4) 4 4_556 ?
O10 C7 Ba3 160.0(8) 6_565 4_556 ?
O10 C7 Ba3 61.3(4) 5_665 4_556 ?
Ba3 C7 Ba3 108.9(2) 6_566 4_556 ?
O10 C7 Ba3 160.0(8) 4 5_666 ?
O10 C7 Ba3 61.3(4) 6_565 5_666 ?
O10 C7 Ba3 62.8(4) 5_665 5_666 ?
Ba3 C7 Ba3 108.9(2) 6_566 5_666 ?
Ba3 C7 Ba3 108.9(2) 4_556 5_666 ?
O13 C8 O12 121.6(3) . 6 ?
O13 C8 O12 121.6(3) . . ?
O12 C8 O12 116.4(7) 6 . ?
O13 C8 Ba3 63.2(3) . 6 ?
O12 C8 Ba3 65.0(3) 6 6 ?
O12 C8 Ba3 147.8(7) . 6 ?
O13 C8 Ba3 63.2(3) . . ?
O12 C8 Ba3 147.8(7) 6 . ?
O12 C8 Ba3 65.0(3) . . ?
Ba3 C8 Ba3 96.6(3) 6 . ?
O13 C8 Ba1 147.8(8) . . ?
O12 C8 Ba1 61.9(4) 6 . ?
O12 C8 Ba1 61.9(4) . . ?
Ba3 C8 Ba1 96.9(3) 6 . ?
Ba3 C8 Ba1 96.9(3) . . ?
C1 O1 Ca3 129.4(6) . 4 ?
C1 O1 Ba3 92.3(5) . 1_556 ?
Ca3 O1 Ba3 104.1(2) 4 1_556 ?
C1 O1 Ba1 93.9(5) . 3_666 ?
Ca3 O1 Ba1 106.5(3) 4 3_666 ?
Ba3 O1 Ba1 134.1(2) 1_556 3_666 ?
C1 O2 Ca2 125.4(5) . . ?
C1 O2 Ca1 91.8(5) . 1_556 ?
Ca2 O2 Ca1 106.7(3) . 1_556 ?
C1 O2 Ba3 92.7(4) . 1_556 ?
Ca2 O2 Ba3 106.3(3) . 1_556 ?
Ca1 O2 Ba3 135.5(3) 1_556 1_556 ?
C1 O3 Ca1 96.5(5) . 1_556 ?
C1 O3 Ba2 123.7(6) . 3_665 ?
Ca1 O3 Ba2 103.2(3) 1_556 3_665 ?
C1 O3 Ba1 92.3(5) . 3_666 ?
Ca1 O3 Ba1 138.9(3) 1_556 3_666 ?
Ba2 O3 Ba1 104.9(3) 3_665 3_666 ?
C2 O4 Ca3 95.2(5) . 4 ?
C2 O4 Ba1 127.4(6) . 3_665 ?
Ca3 O4 Ba1 105.6(2) 4 3_665 ?
C2 O4 Ba2 91.0(4) . 3_665 ?
Ca3 O4 Ba2 139.4(3) 4 3_665 ?
Ba1 O4 Ba2 102.0(2) 3_665 3_665 ?
C2 O5 Ca2 92.8(5) . . ?
C2 O5 Ca1 131.8(6) . . ?
Ca2 O5 Ca1 107.4(3) . . ?
C2 O5 Ba2 95.3(5) . 3_665 ?
Ca2 O5 Ba2 132.7(3) . 3_665 ?
Ca1 O5 Ba2 101.2(3) . 3_665 ?
C2 O6 Ca2 92.4(4) . . ?
C2 O6 Ca3 93.3(4) . 4 ?
Ca2 O6 Ca3 138.9(4) . 4 ?
C2 O6 Ba3 123.7(6) . . ?
Ca2 O6 Ba3 106.1(3) . . ?
Ca3 O6 Ba3 104.3(3) 4 . ?
C4 O7 Ca1 137.9(7) . 1_556 ?
C4 O7 Ba2 92.0(3) . 2_545 ?
Ca1 O7 Ba2 109.6(2) 1_556 2_545 ?
C4 O7 Ba2 92.0(3) . 3_665 ?
Ca1 O7 Ba2 109.6(2) 1_556 3_665 ?
Ba2 O7 Ba2 114.8(3) 2_545 3_665 ?
C5 O8 Ca3 138.6(7) 2 3_565 ?
C5 O8 Ba1 93.8(5) 2 2_556 ?
Ca3 O8 Ba1 110.5(2) 3_565 2_556 ?
C5 O8 Ba3 91.0(4) 2 4_556 ?
Ca3 O8 Ba3 108.6(3) 3_565 4_556 ?
Ba1 O8 Ba3 112.3(3) 2_556 4_556 ?
C5 O9 Ca2 136.6(8) . . ?
C5 O9 Ba3 93.9(4) . 1_556 ?
Ca2 O9 Ba3 109.1(2) . 1_556 ?
C5 O9 Ba3 93.9(4) . 6_556 ?
Ca2 O9 Ba3 109.1(2) . 6_556 ?
Ba3 O9 Ba3 113.1(4) 1_556 6_556 ?
C7 O10 Ca3 126.9(7) 4 5_655 ?
C7 O10 Ba3 94.0(5) 4 2_656 ?
Ca3 O10 Ba3 105.8(3) 5_655 2_656 ?
C7 O10 Ba3 92.4(4) 4 1_556 ?
Ca3 O10 Ba3 106.5(3) 5_655 1_556 ?
Ba3 O10 Ba3 133.7(3) 2_656 1_556 ?
C6 O11 Ca3 95.5(5) 4 5_655 ?
C6 O11 Ca3 92.8(5) 4 4 ?
Ca3 O11 Ca3 140.3(4) 5_655 4 ?
C6 O11 Ba3 124.1(7) 4 . ?
Ca3 O11 Ba3 105.1(3) 5_655 . ?
Ca3 O11 Ba3 101.9(3) 4 . ?
C8 O12 Ca3 138.6(6) . 5_655 ?
C8 O12 Ba1 94.2(5) . . ?
Ca3 O12 Ba1 110.4(2) 5_655 . ?
C8 O12 Ba3 91.0(4) . . ?
Ca3 O12 Ba3 107.7(2) 5_655 . ?
Ba1 O12 Ba3 113.42(18) . . ?
C8 O13 Ca2 138.8(7) . . ?
C8 O13 Ba3 93.8(4) . 6 ?
Ca2 O13 Ba3 108.1(2) . 6 ?
C8 O13 Ba3 93.8(4) . . ?
Ca2 O13 Ba3 108.1(2) . . ?
Ba3 O13 Ba3 113.2(2) 6 . ?
C3 O14 Ca1 135.5(12) . . ?
C3 O14 Ba2 92.4(6) . 3_665 ?
Ca1 O14 Ba2 109.9(3) . 3_665 ?
C3 O14 Ba2 92.4(6) . 2_545 ?
Ca1 O14 Ba2 109.9(3) . 2_545 ?
Ba2 O14 Ba2 116.0(5) 3_665 2_545 ?
 
_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              36.48
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    8.611
_refine_diff_density_min  -12.262
_refine_diff_density_rms    0.524

#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag
#

