# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LaCa4O10B3
_database_code_depnum_ccdc_archive 'CCDC 1984491'
loop_
_audit_author_name
_audit_author_address
'Fapeng Yu'
;Shandong University
China
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'B3 La O10, 4.0(Ca)'
_chemical_formula_sum            'B3 Ca4 La O10'
_chemical_formula_weight         491.56

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'
B B 0.0013 0.0007 '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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'Cm   '
_symmetry_space_group_name_Hall  'c -2y'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   8.2436(18)
_cell_length_b                   16.236(4)
_cell_length_c                   3.6666(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.404(2)
_cell_angle_gamma                90.00
_cell_volume                     481.05(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1899
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      26.24

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464
_exptl_absorpt_coefficient_mu    6.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7334
_exptl_absorpt_correction_T_max  0.7779
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2614
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         26.33
_reflns_number_total             1021
_reflns_number_gt                1014
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0055P)²+0.0400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0211(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.037(15)
_refine_ls_number_reflns         1021
_refine_ls_number_parameters     93
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0160
_refine_ls_wR_factor_ref         0.0334
_refine_ls_wR_factor_gt          0.0333
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_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



La1 La 0.33796(4) 0.5000 0.16992(5) 0.01005(12) Uani 0.963(2) 2 d SP . .
Ca3 Ca 0.33796(4) 0.5000 0.16992(5) 0.01005(12) Uani 0.037(2) 2 d SP . .
Ca2 Ca 0.06598(10) 0.31964(5) 0.5030(2) 0.0121(3) Uani 0.9821(10) 1 d P . .
La2 La 0.06598(10) 0.31964(5) 0.5030(2) 0.0121(3) Uani 0.0179(10) 1 d P . .
Ca1 Ca 0.69119(10) 0.38598(5) -0.1650(2) 0.0071(2) Uani 1 1 d . . .
O1 O 0.5157(6) 0.5000 -0.2453(15) 0.0101(11) Uani 1 2 d S . .
O2 O 0.3683(4) 0.22949(17) -0.1104(8) 0.0148(6) Uani 1 1 d . . .
O3 O 0.5320(4) 0.33067(18) 0.2749(8) 0.0137(7) Uani 1 1 d . . .
O4 O 0.1228(6) 0.5000 0.5602(15) 0.0159(13) Uani 1 2 d S . .
O5 O 0.8650(4) 0.42574(17) -0.5898(8) 0.0122(6) Uani 1 1 d . . .
O6 O 0.2386(4) 0.35244(18) 0.0782(8) 0.0134(7) Uani 1 1 d . . .
B1 B 0.3799(6) 0.3049(3) 0.0806(12) 0.0075(9) Uani 1 1 d U . .
B2 B 0.9493(8) 0.5000 -0.5415(17) 0.0060(13) 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
La1 O1 2.312(5) . ?
La1 O1 2.346(5) 1_556 ?
La1 O4 2.489(5) . ?
La1 O6 2.533(3) . ?
La1 O6 2.533(3) 2_565 ?
La1 O4 2.564(5) 1_554 ?
La1 Ca3 3.6666(8) 1_554 ?
La1 La1 3.6666(8) 1_554 ?
La1 Ca3 3.6666(8) 1_556 ?
La1 La1 3.6666(8) 1_556 ?
La1 Ca1 3.8506(10) 2_565 ?
La1 Ca1 3.8506(10) . ?
Ca2 O6 2.360(3) 1_556 ?
Ca2 O5 2.367(3) 1_456 ?
Ca2 O6 2.369(3) . ?
Ca2 O2 2.493(3) 4_456 ?
Ca2 O3 2.577(3) 4_455 ?
Ca2 O2 2.627(3) 4_455 ?
Ca2 B1 2.811(5) 4_455 ?
Ca2 O4 2.9664(13) . ?
Ca2 O2 2.995(3) 1_556 ?
Ca2 B1 3.012(5) 1_556 ?
Ca2 B2 3.076(2) 1_456 ?
Ca2 B1 3.277(5) . ?
Ca1 O1 2.332(3) . ?
Ca1 O2 2.360(3) 4 ?
Ca1 O3 2.384(3) 1_554 ?
Ca1 O5 2.392(3) 1_556 ?
Ca1 O5 2.404(3) . ?
Ca1 O3 2.443(3) . ?
Ca1 B1 3.169(5) . ?
Ca1 La2 3.6326(13) 4_554 ?
Ca1 Ca2 3.6326(13) 4_554 ?
Ca1 Ca1 3.6666(8) 1_554 ?
Ca1 Ca1 3.6666(8) 1_556 ?
Ca1 Ca2 3.6981(13) 1_654 ?
O1 Ca1 2.332(3) 2_565 ?
O1 La1 2.346(5) 1_554 ?
O1 Ca3 2.346(5) 1_554 ?
O2 B1 1.405(5) . ?
O2 Ca1 2.360(3) 4_455 ?
O2 La2 2.493(3) 4_554 ?
O2 Ca2 2.493(3) 4_554 ?
O2 La2 2.627(3) 4 ?
O2 Ca2 2.627(3) 4 ?
O2 Ca2 2.995(3) 1_554 ?
O2 La2 2.995(3) 1_554 ?
O3 B1 1.378(5) . ?
O3 Ca1 2.384(3) 1_556 ?
O3 Ca2 2.577(3) 4 ?
O3 La2 2.577(3) 4 ?
O4 B2 1.405(8) 1_456 ?
O4 Ca3 2.564(5) 1_556 ?
O4 La1 2.564(5) 1_556 ?
O4 La2 2.9663(13) 2_565 ?
O4 Ca2 2.9663(13) 2_565 ?
O5 B2 1.385(4) . ?
O5 La2 2.367(3) 1_654 ?
O5 Ca2 2.367(3) 1_654 ?
O5 Ca1 2.392(3) 1_554 ?
O6 B1 1.395(5) . ?
O6 La2 2.360(3) 1_554 ?
O6 Ca2 2.360(3) 1_554 ?
B1 La2 2.811(5) 4 ?
B1 Ca2 2.811(5) 4 ?
B1 La2 3.012(5) 1_554 ?
B1 Ca2 3.012(5) 1_554 ?
B2 O5 1.385(4) 2_565 ?
B2 O4 1.405(8) 1_654 ?
B2 Ca2 3.076(2) 2_664 ?
B2 La2 3.076(2) 2_664 ?
B2 Ca2 3.076(2) 1_654 ?
B2 La2 3.076(2) 1_654 ?

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
O1 La1 O1 103.85(19) . 1_556 ?
O1 La1 O4 174.1(2) . . ?
O1 La1 O4 82.05(18) 1_556 . ?
O1 La1 O6 98.22(8) . . ?
O1 La1 O6 104.39(7) 1_556 . ?
O4 La1 O6 80.09(7) . . ?
O1 La1 O6 98.22(8) . 2_565 ?
O1 La1 O6 104.39(7) 1_556 2_565 ?
O4 La1 O6 80.09(7) . 2_565 ?
O6 La1 O6 142.14(14) . 2_565 ?
O1 La1 O4 81.08(18) . 1_554 ?
O1 La1 O4 175.1(2) 1_556 1_554 ?
O4 La1 O4 93.02(17) . 1_554 ?
O6 La1 O4 74.60(7) . 1_554 ?
O6 La1 O4 74.60(7) 2_565 1_554 ?
O1 La1 Ca3 38.40(13) . 1_554 ?
O1 La1 Ca3 142.25(13) 1_556 1_554 ?
O4 La1 Ca3 135.70(12) . 1_554 ?
O6 La1 Ca3 86.05(7) . 1_554 ?
O6 La1 Ca3 86.05(7) 2_565 1_554 ?
O4 La1 Ca3 42.68(11) 1_554 1_554 ?
O1 La1 La1 38.40(13) . 1_554 ?
O1 La1 La1 142.25(13) 1_556 1_554 ?
O4 La1 La1 135.70(12) . 1_554 ?
O6 La1 La1 86.05(7) . 1_554 ?
O6 La1 La1 86.05(7) 2_565 1_554 ?
O4 La1 La1 42.68(11) 1_554 1_554 ?
Ca3 La1 La1 0.0 1_554 1_554 ?
O1 La1 Ca3 141.60(13) . 1_556 ?
O1 La1 Ca3 37.75(13) 1_556 1_556 ?
O4 La1 Ca3 44.30(12) . 1_556 ?
O6 La1 Ca3 93.95(7) . 1_556 ?
O6 La1 Ca3 93.95(7) 2_565 1_556 ?
O4 La1 Ca3 137.32(11) 1_554 1_556 ?
Ca3 La1 Ca3 180.00(2) 1_554 1_556 ?
La1 La1 Ca3 180.00(2) 1_554 1_556 ?
O1 La1 La1 141.60(13) . 1_556 ?
O1 La1 La1 37.75(13) 1_556 1_556 ?
O4 La1 La1 44.30(12) . 1_556 ?
O6 La1 La1 93.95(7) . 1_556 ?
O6 La1 La1 93.95(7) 2_565 1_556 ?
O4 La1 La1 137.32(11) 1_554 1_556 ?
Ca3 La1 La1 180.00(2) 1_554 1_556 ?
La1 La1 La1 180.00(2) 1_554 1_556 ?
Ca3 La1 La1 0.000(10) 1_556 1_556 ?
O1 La1 Ca1 34.15(7) . 2_565 ?
O1 La1 Ca1 85.21(11) 1_556 2_565 ?
O4 La1 Ca1 148.53(5) . 2_565 ?
O6 La1 Ca1 131.11(7) . 2_565 ?
O6 La1 Ca1 75.41(7) 2_565 2_565 ?
O4 La1 Ca1 99.10(10) 1_554 2_565 ?
Ca3 La1 Ca1 62.069(13) 1_554 2_565 ?
La1 La1 Ca1 62.069(13) 1_554 2_565 ?
Ca3 La1 Ca1 117.931(13) 1_556 2_565 ?
La1 La1 Ca1 117.931(13) 1_556 2_565 ?
O1 La1 Ca1 34.15(7) . . ?
O1 La1 Ca1 85.21(11) 1_556 . ?
O4 La1 Ca1 148.53(5) . . ?
O6 La1 Ca1 75.41(7) . . ?
O6 La1 Ca1 131.11(7) 2_565 . ?
O4 La1 Ca1 99.10(10) 1_554 . ?
Ca3 La1 Ca1 62.069(13) 1_554 . ?
La1 La1 Ca1 62.069(13) 1_554 . ?
Ca3 La1 Ca1 117.931(13) 1_556 . ?
La1 La1 Ca1 117.931(13) 1_556 . ?
Ca1 La1 Ca1 57.47(3) 2_565 . ?
O6 Ca2 O5 104.21(11) 1_556 1_456 ?
O6 Ca2 O6 101.68(12) 1_556 . ?
O5 Ca2 O6 103.66(10) 1_456 . ?
O6 Ca2 O2 84.85(10) 1_556 4_456 ?
O5 Ca2 O2 78.29(9) 1_456 4_456 ?
O6 Ca2 O2 172.33(11) . 4_456 ?
O6 Ca2 O3 120.75(10) 1_556 4_455 ?
O5 Ca2 O3 127.90(10) 1_456 4_455 ?
O6 Ca2 O3 92.32(11) . 4_455 ?
O2 Ca2 O3 80.80(9) 4_456 4_455 ?
O6 Ca2 O2 174.85(10) 1_556 4_455 ?
O5 Ca2 O2 78.46(9) 1_456 4_455 ?
O6 Ca2 O2 81.77(10) . 4_455 ?
O2 Ca2 O2 91.44(10) 4_456 4_455 ?
O3 Ca2 O2 54.92(9) 4_455 4_455 ?
O6 Ca2 B1 145.24(12) 1_556 4_455 ?
O5 Ca2 B1 98.88(13) 1_456 4_455 ?
O6 Ca2 B1 97.64(12) . 4_455 ?
O2 Ca2 B1 74.71(12) 4_456 4_455 ?
O3 Ca2 B1 29.23(11) 4_455 4_455 ?
O2 Ca2 B1 29.70(11) 4_455 4_455 ?
O6 Ca2 O4 69.83(13) 1_556 . ?
O5 Ca2 O4 52.27(11) 1_456 . ?
O6 Ca2 O4 73.59(12) . . ?
O2 Ca2 O4 112.80(12) 4_456 . ?
O3 Ca2 O4 164.43(13) 4_455 . ?
O2 Ca2 O4 115.02(12) 4_455 . ?
B1 Ca2 O4 144.15(14) 4_455 . ?
O6 Ca2 O2 52.33(9) 1_556 1_556 ?
O5 Ca2 O2 156.49(9) 1_456 1_556 ?
O6 Ca2 O2 82.48(9) . 1_556 ?
O2 Ca2 O2 98.67(8) 4_456 1_556 ?
O3 Ca2 O2 73.61(9) 4_455 1_556 ?
O2 Ca2 O2 125.05(6) 4_455 1_556 ?
B1 Ca2 O2 102.80(11) 4_455 1_556 ?
O4 Ca2 O2 110.12(11) . 1_556 ?
O6 Ca2 B1 26.76(11) 1_556 1_556 ?
O5 Ca2 B1 129.66(12) 1_456 1_556 ?
O6 Ca2 B1 86.32(12) . 1_556 ?
O2 Ca2 B1 98.16(11) 4_456 1_556 ?
O3 Ca2 B1 100.16(11) 4_455 1_556 ?
O2 Ca2 B1 151.55(11) 4_455 1_556 ?
B1 Ca2 B1 129.03(7) 4_455 1_556 ?
O4 Ca2 B1 85.80(14) . 1_556 ?
O2 Ca2 B1 27.05(10) 1_556 1_556 ?
O6 Ca2 B2 87.68(13) 1_556 1_456 ?
O5 Ca2 B2 25.47(13) 1_456 1_456 ?
O6 Ca2 B2 88.48(13) . 1_456 ?
O2 Ca2 B2 95.85(13) 4_456 1_456 ?
O3 Ca2 B2 150.62(13) 4_455 1_456 ?
O2 Ca2 B2 96.27(13) 4_455 1_456 ?
B1 Ca2 B2 121.65(14) 4_455 1_456 ?
O4 Ca2 B2 26.81(15) . 1_456 ?
O2 Ca2 B2 135.45(12) 1_556 1_456 ?
B1 Ca2 B2 109.20(14) 1_556 1_456 ?
O6 Ca2 B1 92.63(11) 1_556 . ?
O5 Ca2 B1 125.50(11) 1_456 . ?
O6 Ca2 B1 21.93(10) . . ?
O2 Ca2 B1 155.72(11) 4_456 . ?
O3 Ca2 B1 79.81(10) 4_455 . ?
O2 Ca2 B1 89.28(11) 4_455 . ?
B1 Ca2 B1 94.77(12) 4_455 . ?
O4 Ca2 B1 88.67(13) . . ?
O2 Ca2 B1 61.77(10) 1_556 . ?
B1 Ca2 B1 71.19(10) 1_556 . ?
B2 Ca2 B1 108.19(14) 1_456 . ?
O1 Ca1 O2 177.64(16) . 4 ?
O1 Ca1 O3 88.17(14) . 1_554 ?
O2 Ca1 O3 89.99(11) 4 1_554 ?
O1 Ca1 O5 98.38(14) . 1_556 ?
O2 Ca1 O5 83.50(10) 4 1_556 ?
O3 Ca1 O5 173.27(11) 1_554 1_556 ?
O1 Ca1 O5 98.02(14) . . ?
O2 Ca1 O5 80.22(10) 4 . ?
O3 Ca1 O5 80.80(10) 1_554 . ?
O5 Ca1 O5 99.72(11) 1_556 . ?
O1 Ca1 O3 88.52(14) . . ?
O2 Ca1 O3 93.22(10) 4 . ?
O3 Ca1 O3 98.86(11) 1_554 . ?
O5 Ca1 O3 79.84(10) 1_556 . ?
O5 Ca1 O3 173.43(11) . . ?
O1 Ca1 B1 81.28(13) . . ?
O2 Ca1 B1 99.69(11) 4 . ?
O3 Ca1 B1 75.49(11) 1_554 . ?
O5 Ca1 B1 103.84(11) 1_556 . ?
O5 Ca1 B1 156.29(12) . . ?
O3 Ca1 B1 24.32(10) . . ?
O1 Ca1 La2 123.99(11) . 4_554 ?
O2 Ca1 La2 55.15(8) 4 4_554 ?
O3 Ca1 La2 45.04(7) 1_554 4_554 ?
O5 Ca1 La2 128.64(7) 1_556 4_554 ?
O5 Ca1 La2 101.29(7) . 4_554 ?
O3 Ca1 La2 74.29(7) . 4_554 ?
B1 Ca1 La2 61.40(9) . 4_554 ?
O1 Ca1 Ca2 123.99(11) . 4_554 ?
O2 Ca1 Ca2 55.15(8) 4 4_554 ?
O3 Ca1 Ca2 45.04(7) 1_554 4_554 ?
O5 Ca1 Ca2 128.64(7) 1_556 4_554 ?
O5 Ca1 Ca2 101.29(7) . 4_554 ?
O3 Ca1 Ca2 74.29(7) . 4_554 ?
B1 Ca1 Ca2 61.40(9) . 4_554 ?
La2 Ca1 Ca2 0.00(4) 4_554 4_554 ?
O1 Ca1 Ca1 89.80(13) . 1_554 ?
O2 Ca1 Ca1 87.85(7) 4 1_554 ?
O3 Ca1 Ca1 41.17(7) 1_554 1_554 ?
O5 Ca1 Ca1 139.74(7) 1_556 1_554 ?
O5 Ca1 Ca1 40.02(7) . 1_554 ?
O3 Ca1 Ca1 140.04(7) . 1_554 ?
B1 Ca1 Ca1 116.38(8) . 1_554 ?
La2 Ca1 Ca1 73.800(18) 4_554 1_554 ?
Ca2 Ca1 Ca1 73.800(18) 4_554 1_554 ?
O1 Ca1 Ca1 90.20(13) . 1_556 ?
O2 Ca1 Ca1 92.15(7) 4 1_556 ?
O3 Ca1 Ca1 138.83(7) 1_554 1_556 ?
O5 Ca1 Ca1 40.26(7) 1_556 1_556 ?
O5 Ca1 Ca1 139.98(7) . 1_556 ?
O3 Ca1 Ca1 39.96(7) . 1_556 ?
B1 Ca1 Ca1 63.62(8) . 1_556 ?
La2 Ca1 Ca1 106.200(18) 4_554 1_556 ?
Ca2 Ca1 Ca1 106.200(18) 4_554 1_556 ?
Ca1 Ca1 Ca1 180.00(5) 1_554 1_556 ?
O1 Ca1 Ca2 136.68(12) . 1_654 ?
O2 Ca1 Ca2 41.71(7) 4 1_654 ?
O3 Ca1 Ca2 87.72(8) 1_554 1_654 ?
O5 Ca1 Ca2 88.57(7) 1_556 1_654 ?
O5 Ca1 Ca2 38.83(7) . 1_654 ?
O3 Ca1 Ca2 134.69(8) . 1_654 ?
B1 Ca1 Ca2 138.49(9) . 1_654 ?
La2 Ca1 Ca2 79.78(2) 4_554 1_654 ?
Ca2 Ca1 Ca2 79.78(2) 4_554 1_654 ?
Ca1 Ca1 Ca2 60.368(18) 1_554 1_654 ?
Ca1 Ca1 Ca2 119.632(18) 1_556 1_654 ?
La1 O1 Ca1 112.02(15) . 2_565 ?
La1 O1 Ca1 112.02(15) . . ?
Ca1 O1 Ca1 105.1(2) 2_565 . ?
La1 O1 La1 103.85(19) . 1_554 ?
Ca1 O1 La1 112.04(15) 2_565 1_554 ?
Ca1 O1 La1 112.04(15) . 1_554 ?
La1 O1 Ca3 103.85(19) . 1_554 ?
Ca1 O1 Ca3 112.04(15) 2_565 1_554 ?
Ca1 O1 Ca3 112.04(15) . 1_554 ?
La1 O1 Ca3 0.000(14) 1_554 1_554 ?
B1 O2 Ca1 135.6(2) . 4_455 ?
B1 O2 La2 125.1(2) . 4_554 ?
Ca1 O2 La2 99.24(10) 4_455 4_554 ?
B1 O2 Ca2 125.1(2) . 4_554 ?
Ca1 O2 Ca2 99.24(10) 4_455 4_554 ?
La2 O2 Ca2 0.00(5) 4_554 4_554 ?
B1 O2 La2 82.4(2) . 4 ?
Ca1 O2 La2 95.74(10) 4_455 4 ?
La2 O2 La2 91.44(10) 4_554 4 ?
Ca2 O2 La2 91.44(10) 4_554 4 ?
B1 O2 Ca2 82.4(2) . 4 ?
Ca1 O2 Ca2 95.74(10) 4_455 4 ?
La2 O2 Ca2 91.44(10) 4_554 4 ?
Ca2 O2 Ca2 91.44(10) 4_554 4 ?
La2 O2 Ca2 0.00(4) 4 4 ?
B1 O2 Ca2 77.2(2) . 1_554 ?
Ca1 O2 Ca2 84.55(9) 4_455 1_554 ?
La2 O2 Ca2 117.62(11) 4_554 1_554 ?
Ca2 O2 Ca2 117.62(11) 4_554 1_554 ?
La2 O2 Ca2 150.59(11) 4 1_554 ?
Ca2 O2 Ca2 150.59(11) 4 1_554 ?
B1 O2 La2 77.2(2) . 1_554 ?
Ca1 O2 La2 84.55(9) 4_455 1_554 ?
La2 O2 La2 117.62(11) 4_554 1_554 ?
Ca2 O2 La2 117.62(11) 4_554 1_554 ?
La2 O2 La2 150.59(11) 4 1_554 ?
Ca2 O2 La2 150.59(11) 4 1_554 ?
Ca2 O2 La2 0.00(3) 1_554 1_554 ?
B1 O3 Ca1 148.1(3) . 1_556 ?
B1 O3 Ca1 108.8(2) . . ?
Ca1 O3 Ca1 98.86(11) 1_556 . ?
B1 O3 Ca2 84.9(2) . 4 ?
Ca1 O3 Ca2 94.08(10) 1_556 4 ?
Ca1 O3 Ca2 121.61(13) . 4 ?
B1 O3 La2 84.9(2) . 4 ?
Ca1 O3 La2 94.08(10) 1_556 4 ?
Ca1 O3 La2 121.61(13) . 4 ?
Ca2 O3 La2 0.00(4) 4 4 ?
B2 O4 La1 130.6(4) 1_456 . ?
B2 O4 Ca3 136.3(4) 1_456 1_556 ?
La1 O4 Ca3 93.02(17) . 1_556 ?
B2 O4 La1 136.3(4) 1_456 1_556 ?
La1 O4 La1 93.02(17) . 1_556 ?
Ca3 O4 La1 0.000(6) 1_556 1_556 ?
B2 O4 La2 80.96(10) 1_456 2_565 ?
La1 O4 La2 94.58(10) . 2_565 ?
Ca3 O4 La2 97.70(10) 1_556 2_565 ?
La1 O4 La2 97.70(10) 1_556 2_565 ?
B2 O4 Ca2 80.96(10) 1_456 2_565 ?
La1 O4 Ca2 94.58(10) . 2_565 ?
Ca3 O4 Ca2 97.70(10) 1_556 2_565 ?
La1 O4 Ca2 97.70(10) 1_556 2_565 ?
La2 O4 Ca2 0.00(3) 2_565 2_565 ?
B2 O4 Ca2 80.96(10) 1_456 . ?
La1 O4 Ca2 94.58(10) . . ?
Ca3 O4 Ca2 97.70(10) 1_556 . ?
La1 O4 Ca2 97.70(10) 1_556 . ?
La2 O4 Ca2 161.6(2) 2_565 . ?
Ca2 O4 Ca2 161.6(2) 2_565 . ?
B2 O5 La2 107.2(3) . 1_654 ?
B2 O5 Ca2 107.2(3) . 1_654 ?
La2 O5 Ca2 0.00(4) 1_654 1_654 ?
B2 O5 Ca1 123.1(3) . 1_554 ?
La2 O5 Ca1 102.15(11) 1_654 1_554 ?
Ca2 O5 Ca1 102.15(11) 1_654 1_554 ?
B2 O5 Ca1 119.9(3) . . ?
La2 O5 Ca1 101.61(11) 1_654 . ?
Ca2 O5 Ca1 101.61(11) 1_654 . ?
Ca1 O5 Ca1 99.72(11) 1_554 . ?
B1 O6 La2 103.7(3) . 1_554 ?
B1 O6 Ca2 103.7(3) . 1_554 ?
La2 O6 Ca2 0.00(4) 1_554 1_554 ?
B1 O6 Ca2 118.7(2) . . ?
La2 O6 Ca2 101.68(12) 1_554 . ?
Ca2 O6 Ca2 101.68(12) 1_554 . ?
B1 O6 La1 105.9(3) . . ?
La2 O6 La1 117.01(12) 1_554 . ?
Ca2 O6 La1 117.01(12) 1_554 . ?
Ca2 O6 La1 110.24(12) . . ?
O3 B1 O6 120.6(4) . . ?
O3 B1 O2 119.1(4) . . ?
O6 B1 O2 120.3(4) . . ?
O3 B1 La2 65.9(2) . 4 ?
O6 B1 La2 139.9(3) . 4 ?
O2 B1 La2 67.9(2) . 4 ?
O3 B1 Ca2 65.9(2) . 4 ?
O6 B1 Ca2 139.9(3) . 4 ?
O2 B1 Ca2 67.9(2) . 4 ?
La2 B1 Ca2 0.00(3) 4 4 ?
O3 B1 La2 155.0(3) . 1_554 ?
O6 B1 La2 49.6(2) . 1_554 ?
O2 B1 La2 75.8(2) . 1_554 ?
La2 B1 La2 138.05(17) 4 1_554 ?
Ca2 B1 La2 138.05(17) 4 1_554 ?
O3 B1 Ca2 155.0(3) . 1_554 ?
O6 B1 Ca2 49.6(2) . 1_554 ?
O2 B1 Ca2 75.8(2) . 1_554 ?
La2 B1 Ca2 138.05(17) 4 1_554 ?
Ca2 B1 Ca2 138.05(17) 4 1_554 ?
La2 B1 Ca2 0.00(4) 1_554 1_554 ?
O3 B1 Ca1 46.87(19) . . ?
O6 B1 Ca1 119.4(3) . . ?
O2 B1 Ca1 101.5(2) . . ?
La2 B1 Ca1 94.07(13) 4 . ?
Ca2 B1 Ca1 94.07(13) 4 . ?
La2 B1 Ca1 113.50(14) 1_554 . ?
Ca2 B1 Ca1 113.50(14) 1_554 . ?
O3 B1 Ca2 117.1(3) . . ?
O6 B1 Ca2 39.33(18) . . ?
O2 B1 Ca2 108.5(3) . . ?
La2 B1 Ca2 100.83(13) 4 . ?
Ca2 B1 Ca2 100.83(13) 4 . ?
La2 B1 Ca2 71.19(10) 1_554 . ?
Ca2 B1 Ca2 71.19(10) 1_554 . ?
Ca1 B1 Ca2 149.73(16) . . ?
O5 B2 O5 121.0(5) . 2_565 ?
O5 B2 O4 119.5(3) . 1_654 ?
O5 B2 O4 119.5(3) 2_565 1_654 ?
O5 B2 Ca2 168.2(4) . 2_664 ?
O5 B2 Ca2 47.31(17) 2_565 2_664 ?
O4 B2 Ca2 72.22(11) 1_654 2_664 ?
O5 B2 La2 168.2(4) . 2_664 ?
O5 B2 La2 47.31(17) 2_565 2_664 ?
O4 B2 La2 72.22(11) 1_654 2_664 ?
Ca2 B2 La2 0.000(9) 2_664 2_664 ?
O5 B2 Ca2 47.31(17) . 1_654 ?
O5 B2 Ca2 168.2(4) 2_565 1_654 ?
O4 B2 Ca2 72.22(11) 1_654 1_654 ?
Ca2 B2 Ca2 144.3(2) 2_664 1_654 ?
La2 B2 Ca2 144.3(2) 2_664 1_654 ?
O5 B2 La2 47.31(17) . 1_654 ?
O5 B2 La2 168.2(4) 2_565 1_654 ?
O4 B2 La2 72.22(11) 1_654 1_654 ?
Ca2 B2 La2 144.3(2) 2_664 1_654 ?
La2 B2 La2 144.3(2) 2_664 1_654 ?
Ca2 B2 La2 0.000(9) 1_654 1_654 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.33
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.094
