# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_exp_308
_database_code_depnum_ccdc_archive 'CCDC 2353931'
loop_
_audit_author_name
_audit_author_address
'Yoshihiro Tsujimoto'
;National Institute for Materials Science
Japan
;
_audit_update_record             
;
2024-05-08 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_audit_creation_date             2024-02-19
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B5 Ca2 Cl O9'
_chemical_formula_sum            'B5 Ca2 Cl O9'
_chemical_formula_weight         313.66
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ca2 B5 O9 Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           34
_space_group_name_H-M_alt        'P n n 2'
_space_group_name_Hall           'P 2 -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   11.3572(5)
_cell_length_b                   11.2309(4)
_cell_length_c                   6.3500(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     809.95(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.2130
_cell_measurement_theta_min      3.5710
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.60a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.053
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.019
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11503
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.551
_diffrn_reflns_theta_min         2.551
_diffrn_ambient_temperature      297.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  -3.00   0.50  200.00    --   20.00  54.00  99.94   78
  2  ω      2.00  47.00   0.50  200.00    --   20.00  54.00  99.94   90
  3  ω     85.00 110.00   0.50  200.00    --   20.00  54.00  99.94   50
  4  ω    -74.00 109.00   0.50  200.00    --   20.00  54.00 -90.00  366
  5  ω    -12.00 103.00   0.50  200.00    --   20.00  54.00-180.00  230
  6  ω    -72.00 -14.00   0.50  200.00    --   20.00  54.00  30.00  116
  7  ω     23.00  49.00   0.50  200.00    --   20.00  54.00  30.00   52
  8  ω     85.00 110.00   0.50  200.00    --   20.00  54.00  30.00   50
  9  ω    -68.00 -39.00   0.50  200.00    --   20.00  54.00 150.00   58
 10  ω      8.00  48.00   0.50  200.00    --   20.00  54.00 150.00   80
 11  ω    -54.00 -27.00   0.50  200.00    --   20.00  54.00 -60.00   54
 12  ω     55.00  80.00   0.50  200.00    --   20.00  54.00 -60.00   50
 13  ω    -70.00 -44.00   0.50  200.00    --   20.00  54.00-150.00   52
 14  ω     49.00  75.00   0.50  200.00    --   20.00  54.00-150.00   52
 15  ω    -68.00  -4.00   0.50  200.00    --   20.00  54.00   0.00  128
 16  ω     75.00 100.00   0.50  200.00    --   20.00  54.00   0.00   50
 17  ω    -23.00   6.00   0.50  200.00    --   20.00  54.00 -30.00   58
 18  ω    -73.00 -48.00   0.50  200.00    --   20.00  54.00  99.94   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0419367000
_diffrn_orient_matrix_UB_12      0.0112147000
_diffrn_orient_matrix_UB_13      -0.0803753000
_diffrn_orient_matrix_UB_21      -0.0462810000
_diffrn_orient_matrix_UB_22      -0.0100281000
_diffrn_orient_matrix_UB_23      0.0728913000
_diffrn_orient_matrix_UB_31      0.0001048000
_diffrn_orient_matrix_UB_32      0.0613287000
_diffrn_orient_matrix_UB_33      0.0265874000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.813
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.936
_reflns_number_gt                2046
_reflns_number_total             2391
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 
;
 Flack x determined using 753 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2391
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0653
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca -0.02906(8) 0.25646(8) 0.52456(15) 0.01144(19) Uani 1 1 d . . . . .
Ca2 Ca -0.24359(9) -0.03237(8) 0.35193(16) 0.01030(19) Uani 1 1 d . . . . .
Cl2 Cl 0.000000 0.000000 0.4261(3) 0.0175(4) Uani 1 2 d S T P . .
Cl1 Cl 0.000000 0.500000 0.6866(3) 0.0200(4) Uani 1 2 d S T P . .
O5 O -0.1903(2) 0.2534(2) 0.7928(5) 0.0063(6) Uani 1 1 d . . . . .
O8 O 0.0573(3) 0.2226(3) 0.8667(5) 0.0108(7) Uani 1 1 d . . . . .
O9 O 0.1040(3) 0.2856(3) 0.2185(5) 0.0095(6) Uani 1 1 d . . . . .
O1 O -0.0905(3) 0.2672(2) 0.1319(4) 0.0094(7) Uani 1 1 d . . . . .
O4 O -0.2479(3) 0.1950(2) 0.4391(4) 0.0066(6) Uani 1 1 d . . . . .
O6 O -0.2559(2) 0.0516(3) 0.6977(5) 0.0102(7) Uani 1 1 d . . . . .
O3 O -0.2753(3) 0.4006(2) 0.4579(5) 0.0131(7) Uani 1 1 d . . . . .
O7 O -0.2139(3) 0.0972(2) 1.0570(4) 0.0097(7) Uani 1 1 d . . . . .
O2 O -0.2959(2) 0.2978(3) 0.1084(5) 0.0054(6) Uani 1 1 d . . . . .
B5 B 0.0237(4) 0.2576(4) 1.0655(7) 0.0082(11) Uani 1 1 d . . . . .
B2 B -0.3114(4) 0.2934(4) 0.3366(9) 0.0067(9) Uani 1 1 d . . . . .
B3 B -0.2730(4) 0.1818(4) 0.6614(8) 0.0056(10) Uani 1 1 d . . . . .
B4 B -0.2301(4) 0.0167(4) 0.8967(8) 0.0080(11) Uani 1 1 d . . . . .
B1 B -0.1971(4) 0.2277(4) 0.0222(8) 0.0065(9) Uani 1 1 d . . . . .


_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
Ca1 Ca2 4.0759(13) 4_455 ?
Ca1 Cl2 2.9657(10) . ?
Ca1 Cl1 2.9409(11) . ?
Ca1 O5 2.502(3) . ?
Ca1 O8 2.414(3) . ?
Ca1 O9 2.483(3) . ?
Ca1 O1 2.592(3) . ?
Ca1 O4 2.636(3) . ?
Ca1 O2 2.769(3) 3 ?
Ca1 B5 2.976(5) 1_554 ?
Ca1 B2 3.217(5) 3 ?
Ca1 B3 3.022(5) . ?
Ca2 Cl2 2.8298(10) . ?
Ca2 Cl1 3.1169(12) 3_454 ?
Ca2 O5 2.549(3) 4_444 ?
Ca2 O4 2.613(3) . ?
Ca2 O6 2.394(3) . ?
Ca2 O3 2.622(3) 4_444 ?
Ca2 O7 2.396(3) 1_554 ?
Ca2 O2 2.548(3) 4_445 ?
Ca2 B3 3.123(5) . ?
Ca2 B4 2.947(5) 1_554 ?
Ca2 B1 2.980(5) 4_445 ?
O5 B3 1.491(5) . ?
O5 B1 1.487(6) 1_556 ?
O8 B5 1.376(5) . ?
O8 B2 1.514(6) 3 ?
O9 B5 1.369(5) 1_554 ?
O9 B3 1.489(5) 3_554 ?
O1 B5 1.367(5) 1_554 ?
O1 B1 1.466(5) . ?
O4 B2 1.472(6) . ?
O4 B3 1.447(6) . ?
O6 B3 1.492(6) . ?
O6 B4 1.355(6) . ?
O3 B2 1.487(5) . ?
O3 B4 1.362(6) 4_454 ?
O7 B4 1.374(6) . ?
O7 B1 1.494(5) 1_556 ?
O2 B2 1.461(6) . ?
O2 B1 1.475(5) . ?

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
Cl2 Ca1 Ca2 138.00(4) . 4_455 ?
Cl2 Ca1 B5 77.02(10) . 1_554 ?
Cl2 Ca1 B2 82.84(9) . 3 ?
Cl2 Ca1 B3 83.86(10) . . ?
Cl1 Ca1 Ca2 49.57(2) . 4_455 ?
Cl1 Ca1 Cl2 164.69(5) . . ?
Cl1 Ca1 B5 108.42(10) . 1_554 ?
Cl1 Ca1 B2 81.96(9) . 3 ?
Cl1 Ca1 B3 105.10(10) . . ?
O5 Ca1 Ca2 36.58(7) . 4_455 ?
O5 Ca1 Cl2 102.21(8) . . ?
O5 Ca1 Cl1 81.77(8) . . ?
O5 Ca1 O1 117.30(10) . . ?
O5 Ca1 O4 56.37(9) . . ?
O5 Ca1 O2 124.49(10) . 3 ?
O5 Ca1 B5 144.53(12) . 1_554 ?
O5 Ca1 B2 98.09(12) . 3 ?
O5 Ca1 B3 29.44(11) . . ?
O8 Ca1 Ca2 83.68(8) . 4_455 ?
O8 Ca1 Cl2 89.51(8) . . ?
O8 Ca1 Cl1 77.65(8) . . ?
O8 Ca1 O5 71.48(10) . . ?
O8 Ca1 O9 118.55(11) . . ?
O8 Ca1 O1 169.27(10) . . ?
O8 Ca1 O4 121.80(10) . . ?
O8 Ca1 O2 53.40(9) . 3 ?
O8 Ca1 B5 143.19(13) . 1_554 ?
O8 Ca1 B2 26.63(12) . 3 ?
O8 Ca1 B3 94.01(12) . . ?
O9 Ca1 Ca2 135.07(7) . 4_455 ?
O9 Ca1 Cl2 83.99(8) . . ?
O9 Ca1 Cl1 94.76(8) . . ?
O9 Ca1 O5 168.59(11) . . ?
O9 Ca1 O1 53.48(10) . . ?
O9 Ca1 O4 116.56(10) . . ?
O9 Ca1 O2 66.26(10) . 3 ?
O9 Ca1 B5 27.18(11) . 1_554 ?
O9 Ca1 B2 92.14(12) . 3 ?
O9 Ca1 B3 145.02(13) . . ?
O1 Ca1 Ca2 107.05(7) . 4_455 ?
O1 Ca1 Cl2 82.66(8) . . ?
O1 Ca1 Cl1 108.88(8) . . ?
O1 Ca1 O4 63.92(9) . . ?
O1 Ca1 O2 116.90(10) . 3 ?
O1 Ca1 B5 27.33(11) . 1_554 ?
O1 Ca1 B2 143.84(12) . 3 ?
O1 Ca1 B3 92.45(12) . . ?
O4 Ca1 Ca2 70.13(7) . 4_455 ?
O4 Ca1 Cl2 78.88(6) . . ?
O4 Ca1 Cl1 114.93(7) . . ?
O4 Ca1 O2 152.08(9) . 3 ?
O4 Ca1 B5 89.39(12) . 1_554 ?
O4 Ca1 B2 143.67(11) . 3 ?
O4 Ca1 B3 28.62(11) . . ?
O2 Ca1 Ca2 129.48(7) 3 4_455 ?
O2 Ca1 Cl2 73.76(6) 3 . ?
O2 Ca1 Cl1 91.73(7) 3 . ?
O2 Ca1 B5 89.82(12) 3 1_554 ?
O2 Ca1 B2 26.94(11) 3 3 ?
O2 Ca1 B3 139.49(12) 3 . ?
B5 Ca1 Ca2 128.65(10) 1_554 4_455 ?
B5 Ca1 B2 116.71(14) 1_554 3 ?
B5 Ca1 B3 117.86(14) 1_554 . ?
B2 Ca1 Ca2 105.89(10) 3 4_455 ?
B3 Ca1 Ca2 55.54(10) . 4_455 ?
B3 Ca1 B2 118.62(14) . 3 ?
Cl2 Ca2 Ca1 141.17(4) . 4_444 ?
Cl2 Ca2 Cl1 162.65(5) . 3_454 ?
Cl2 Ca2 B3 84.31(9) . . ?
Cl2 Ca2 B4 95.07(11) . 1_554 ?
Cl2 Ca2 B1 106.05(10) . 4_445 ?
Cl1 Ca2 Ca1 45.91(2) 3_454 4_444 ?
Cl1 Ca2 B3 91.28(9) 3_454 . ?
O5 Ca2 Ca1 35.80(7) 4_444 4_444 ?
O5 Ca2 Cl2 115.70(7) 4_444 . ?
O5 Ca2 Cl1 77.61(7) 4_444 3_454 ?
O5 Ca2 O4 161.51(10) 4_444 . ?
O5 Ca2 O3 67.19(9) 4_444 4_444 ?
O5 Ca2 B3 142.03(11) 4_444 . ?
O5 Ca2 B4 92.72(13) 4_444 1_554 ?
O5 Ca2 B1 29.92(12) 4_444 4_445 ?
O4 Ca2 Ca1 131.67(7) . 4_444 ?
O4 Ca2 Cl2 81.80(7) . . ?
O4 Ca2 Cl1 86.56(7) . 3_454 ?
O4 Ca2 O3 118.97(9) . 4_444 ?
O4 Ca2 B3 27.43(11) . . ?
O4 Ca2 B4 91.49(12) . 1_554 ?
O4 Ca2 B1 143.35(12) . 4_445 ?
O6 Ca2 Ca1 131.31(8) . 4_444 ?
O6 Ca2 Cl2 81.59(8) . . ?
O6 Ca2 Cl1 102.04(8) . 3_454 ?
O6 Ca2 O5 119.35(10) . 4_444 ?
O6 Ca2 O4 54.52(10) . . ?
O6 Ca2 O3 173.37(10) . 4_444 ?
O6 Ca2 O7 119.07(10) . 1_554 ?
O6 Ca2 O2 73.68(10) . 4_445 ?
O6 Ca2 B3 27.54(12) . . ?
O6 Ca2 B4 146.01(13) . 1_554 ?
O6 Ca2 B1 90.59(13) . 4_445 ?
O3 Ca2 Ca1 52.98(8) 4_444 4_444 ?
O3 Ca2 Cl2 96.65(9) 4_444 . ?
O3 Ca2 Cl1 77.79(8) 4_444 3_454 ?
O3 Ca2 B3 146.12(11) 4_444 . ?
O3 Ca2 B4 27.53(11) 4_444 1_554 ?
O3 Ca2 B1 96.04(12) 4_444 4_445 ?
O7 Ca2 Ca1 92.52(7) 1_554 4_444 ?
O7 Ca2 Cl2 85.08(8) 1_554 . ?
O7 Ca2 Cl1 78.31(8) 1_554 3_454 ?
O7 Ca2 O5 119.99(10) 1_554 4_444 ?
O7 Ca2 O4 64.83(9) 1_554 . ?
O7 Ca2 O3 54.33(9) 1_554 4_444 ?
O7 Ca2 O2 158.39(10) 1_554 4_445 ?
O7 Ca2 B3 92.24(11) 1_554 . ?
O7 Ca2 B4 27.40(11) 1_554 1_554 ?
O7 Ca2 B1 149.84(12) 1_554 4_445 ?
O2 Ca2 Ca1 90.11(7) 4_445 4_444 ?
O2 Ca2 Cl2 79.50(7) 4_445 . ?
O2 Ca2 Cl1 117.84(7) 4_445 3_454 ?
O2 Ca2 O5 55.88(9) 4_445 4_444 ?
O2 Ca2 O4 126.82(10) 4_445 . ?
O2 Ca2 O3 112.38(10) 4_445 4_444 ?
O2 Ca2 B3 101.13(12) 4_445 . ?
O2 Ca2 B4 139.28(12) 4_445 1_554 ?
O2 Ca2 B1 29.65(12) 4_445 4_445 ?
B3 Ca2 Ca1 134.52(9) . 4_444 ?
B4 Ca2 Ca1 68.99(10) 1_554 4_444 ?
B4 Ca2 Cl1 72.32(10) 1_554 3_454 ?
B4 Ca2 B3 118.60(13) 1_554 . ?
B4 Ca2 B1 122.47(14) 1_554 4_445 ?
B1 Ca2 Ca1 61.05(10) 4_445 4_444 ?
B1 Ca2 Cl1 90.96(10) 4_445 3_454 ?
B1 Ca2 B3 116.34(13) 4_445 . ?
Ca1 Cl2 Ca1 155.66(8) 2 . ?
Ca2 Cl2 Ca1 91.09(2) . 2 ?
Ca2 Cl2 Ca1 92.93(3) 2 2 ?
Ca2 Cl2 Ca1 91.09(2) 2 . ?
Ca2 Cl2 Ca1 92.93(3) . . ?
Ca2 Cl2 Ca2 160.84(9) . 2 ?
Ca1 Cl1 Ca1 139.04(8) . 2_565 ?
Ca1 Cl1 Ca2 84.52(2) 2_565 3 ?
Ca1 Cl1 Ca2 109.34(2) 2_565 4_455 ?
Ca1 Cl1 Ca2 84.52(2) . 4_455 ?
Ca1 Cl1 Ca2 109.34(2) . 3 ?
Ca2 Cl1 Ca2 140.63(8) 3 4_455 ?
Ca1 O5 Ca2 107.62(11) . 4_455 ?
B3 O5 Ca1 95.0(2) . . ?
B3 O5 Ca2 114.0(2) . 4_455 ?
B1 O5 Ca1 135.1(2) 1_556 . ?
B1 O5 Ca2 91.3(2) 1_556 4_455 ?
B1 O5 B3 114.3(3) 1_556 . ?
B5 O8 Ca1 131.9(3) . . ?
B5 O8 B2 115.0(3) . 3 ?
B2 O8 Ca1 107.8(3) 3 . ?
B5 O9 Ca1 96.9(2) 1_554 . ?
B5 O9 B3 120.6(3) 1_554 3_554 ?
B3 O9 Ca1 142.6(3) 3_554 . ?
B5 O1 Ca1 92.2(3) 1_554 . ?
B5 O1 B1 127.8(3) 1_554 . ?
B1 O1 Ca1 131.7(3) . . ?
Ca2 O4 Ca1 106.38(11) . . ?
B2 O4 Ca1 110.9(2) . . ?
B2 O4 Ca2 130.5(3) . . ?
B3 O4 Ca1 90.7(2) . . ?
B3 O4 Ca2 96.3(2) . . ?
B3 O4 B2 114.3(3) . . ?
B3 O6 Ca2 104.6(3) . . ?
B4 O6 Ca2 136.8(3) . . ?
B4 O6 B3 117.1(4) . . ?
B2 O3 Ca2 138.5(3) . 4_455 ?
B4 O3 Ca2 89.6(2) 4_454 4_455 ?
B4 O3 B2 129.8(4) 4_454 . ?
B4 O7 Ca2 99.2(2) . 1_556 ?
B4 O7 B1 123.6(4) . 1_556 ?
B1 O7 Ca2 136.8(3) 1_556 1_556 ?
Ca2 O2 Ca1 102.13(10) 4_454 3_454 ?
B2 O2 Ca1 93.9(2) . 3_454 ?
B2 O2 Ca2 132.9(3) . 4_454 ?
B2 O2 B1 116.2(3) . . ?
B1 O2 Ca1 122.6(2) . 3_454 ?
B1 O2 Ca2 91.6(2) . 4_454 ?
O8 B5 Ca1 162.4(3) . 1_556 ?
O9 B5 Ca1 55.9(2) 1_556 1_556 ?
O9 B5 O8 122.1(4) 1_556 . ?
O1 B5 Ca1 60.5(2) 1_556 1_556 ?
O1 B5 O8 124.6(4) 1_556 . ?
O1 B5 O9 113.3(4) 1_556 1_556 ?
O8 B2 Ca1 45.62(19) 3_454 3_454 ?
O4 B2 Ca1 121.2(3) . 3_454 ?
O4 B2 O8 109.8(3) . 3_454 ?
O4 B2 O3 104.1(4) . . ?
O3 B2 Ca1 132.2(3) . 3_454 ?
O3 B2 O8 107.6(4) . 3_454 ?
O2 B2 Ca1 59.2(2) . 3_454 ?
O2 B2 O8 104.4(4) . 3_454 ?
O2 B2 O4 113.9(4) . . ?
O2 B2 O3 116.9(4) . . ?
Ca1 B3 Ca2 86.27(13) . . ?
O5 B3 Ca1 55.55(18) . . ?
O5 B3 Ca2 134.4(3) . . ?
O5 B3 O6 111.1(4) . . ?
O9 B3 Ca1 149.5(3) 3_455 . ?
O9 B3 Ca2 116.3(3) 3_455 . ?
O9 B3 O5 108.7(3) 3_455 . ?
O9 B3 O6 109.0(3) 3_455 . ?
O4 B3 Ca1 60.7(2) . . ?
O4 B3 Ca2 56.3(2) . . ?
O4 B3 O5 111.5(3) . . ?
O4 B3 O9 113.4(4) . 3_455 ?
O4 B3 O6 103.0(4) . . ?
O6 B3 Ca1 101.4(2) . . ?
O6 B3 Ca2 47.87(19) . . ?
O6 B4 Ca2 163.3(3) . 1_556 ?
O6 B4 O3 123.5(4) . 4_445 ?
O6 B4 O7 122.0(4) . . ?
O3 B4 Ca2 62.8(2) 4_445 1_556 ?
O3 B4 O7 114.4(4) 4_445 . ?
O7 B4 Ca2 53.4(2) . 1_556 ?
O5 B1 Ca2 58.7(2) 1_554 4_454 ?
O5 B1 O7 109.9(3) 1_554 1_554 ?
O1 B1 Ca2 94.9(2) . 4_454 ?
O1 B1 O5 111.3(4) . 1_554 ?
O1 B1 O7 109.4(3) . 1_554 ?
O1 B1 O2 106.9(3) . . ?
O7 B1 Ca2 155.7(3) 1_554 4_454 ?
O2 B1 Ca2 58.7(2) . 4_454 ?
O2 B1 O5 107.4(3) . 1_554 ?
O2 B1 O7 111.8(4) . 1_554 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 O5 B3 Ca2 38.5(4) . . . . ?
Ca1 O5 B3 O9 -150.5(3) . . . 3_455 ?
Ca1 O5 B3 O4 -24.8(4) . . . . ?
Ca1 O5 B3 O6 89.5(3) . . . . ?
Ca1 O8 B5 Ca1 136.7(8) . . . 1_556 ?
Ca1 O8 B5 O9 -145.3(3) . . . 1_556 ?
Ca1 O8 B5 O1 35.4(6) . . . 1_556 ?
Ca1 O1 B1 Ca2 122.1(2) . . . 4_454 ?
Ca1 O1 B1 O5 -179.6(2) . . . 1_554 ?
Ca1 O1 B1 O7 -57.9(5) . . . 1_554 ?
Ca1 O1 B1 O2 63.3(4) . . . . ?
Ca1 O4 B2 Ca1 153.02(18) . . . 3_454 ?
Ca1 O4 B2 O8 -157.6(3) . . . 3_454 ?
Ca1 O4 B2 O3 -42.7(4) . . . . ?
Ca1 O4 B2 O2 85.8(4) . . . . ?
Ca1 O4 B3 Ca2 -106.57(12) . . . . ?
Ca1 O4 B3 O5 23.4(3) . . . . ?
Ca1 O4 B3 O9 146.5(3) . . . 3_455 ?
Ca1 O4 B3 O6 -95.9(3) . . . . ?
Ca1 O2 B2 O8 -6.4(3) 3_454 . . 3_454 ?
Ca1 O2 B2 O4 113.3(3) 3_454 . . . ?
Ca1 O2 B2 O3 -125.1(3) 3_454 . . . ?
Ca1 O2 B1 Ca2 105.5(2) 3_454 . . 4_454 ?
Ca1 O2 B1 O5 71.3(4) 3_454 . . 1_554 ?
Ca1 O2 B1 O1 -169.1(2) 3_454 . . . ?
Ca1 O2 B1 O7 -49.4(5) 3_454 . . 1_554 ?
Ca2 O5 B3 Ca1 111.81(19) 4_455 . . . ?
Ca2 O5 B3 Ca2 150.3(3) 4_455 . . . ?
Ca2 O5 B3 O9 -38.7(4) 4_455 . . 3_455 ?
Ca2 O5 B3 O4 87.0(4) 4_455 . . . ?
Ca2 O5 B3 O6 -158.7(3) 4_455 . . . ?
Ca2 O4 B2 Ca1 16.7(5) . . . 3_454 ?
Ca2 O4 B2 O8 66.1(4) . . . 3_454 ?
Ca2 O4 B2 O3 -179.0(2) . . . . ?
Ca2 O4 B2 O2 -50.5(5) . . . . ?
Ca2 O4 B3 Ca1 106.57(12) . . . . ?
Ca2 O4 B3 O5 129.9(3) . . . . ?
Ca2 O4 B3 O9 -106.9(3) . . . 3_455 ?
Ca2 O4 B3 O6 10.7(3) . . . . ?
Ca2 O6 B3 Ca1 -74.26(19) . . . . ?
Ca2 O6 B3 O5 -131.5(3) . . . . ?
Ca2 O6 B3 O9 108.7(3) . . . 3_455 ?
Ca2 O6 B3 O4 -12.0(3) . . . . ?
Ca2 O6 B4 Ca2 -131.7(10) . . . 1_556 ?
Ca2 O6 B4 O3 -24.1(7) . . . 4_445 ?
Ca2 O6 B4 O7 159.8(3) . . . . ?
Ca2 O3 B2 Ca1 113.7(4) 4_455 . . 3_454 ?
Ca2 O3 B2 O8 68.4(5) 4_455 . . 3_454 ?
Ca2 O3 B2 O4 -48.1(5) 4_455 . . . ?
Ca2 O3 B2 O2 -174.6(3) 4_455 . . . ?
Ca2 O7 B4 O6 160.5(4) 1_556 . . . ?
Ca2 O7 B4 O3 -15.9(4) 1_556 . . 4_445 ?
Ca2 O2 B2 Ca1 110.5(3) 4_454 . . 3_454 ?
Ca2 O2 B2 O8 104.1(3) 4_454 . . 3_454 ?
Ca2 O2 B2 O4 -136.1(3) 4_454 . . . ?
Ca2 O2 B2 O3 -14.6(6) 4_454 . . . ?
Ca2 O2 B1 O5 -34.2(3) 4_454 . . 1_554 ?
Ca2 O2 B1 O1 85.4(3) 4_454 . . . ?
Ca2 O2 B1 O7 -154.9(3) 4_454 . . 1_554 ?
B5 O1 B1 Ca2 -98.8(4) 1_554 . . 4_454 ?
B5 O1 B1 O5 -40.5(5) 1_554 . . 1_554 ?
B5 O1 B1 O7 81.2(5) 1_554 . . 1_554 ?
B5 O1 B1 O2 -157.6(4) 1_554 . . . ?
B2 O8 B5 Ca1 -72.8(11) 3 . . 1_556 ?
B2 O8 B5 O9 5.3(6) 3 . . 1_556 ?
B2 O8 B5 O1 -174.0(4) 3 . . 1_556 ?
B2 O4 B3 Ca1 -113.4(3) . . . . ?
B2 O4 B3 Ca2 140.0(3) . . . . ?
B2 O4 B3 O5 -90.0(4) . . . . ?
B2 O4 B3 O9 33.1(5) . . . 3_455 ?
B2 O4 B3 O6 150.8(3) . . . . ?
B2 O2 B1 Ca2 -140.7(3) . . . 4_454 ?
B2 O2 B1 O5 -174.8(3) . . . 1_554 ?
B2 O2 B1 O1 -55.2(5) . . . . ?
B2 O2 B1 O7 64.4(5) . . . 1_554 ?
B3 O4 B2 Ca1 -106.2(4) . . . 3_454 ?
B3 O4 B2 O8 -56.9(5) . . . 3_454 ?
B3 O4 B2 O3 58.1(4) . . . . ?
B3 O4 B2 O2 -173.5(3) . . . . ?
B3 O6 B4 Ca2 65.0(12) . . . 1_556 ?
B3 O6 B4 O3 172.7(4) . . . 4_445 ?
B3 O6 B4 O7 -3.4(6) . . . . ?
B4 O6 B3 Ca1 94.0(4) . . . . ?
B4 O6 B3 Ca2 168.2(4) . . . . ?
B4 O6 B3 O5 36.7(5) . . . . ?
B4 O6 B3 O9 -83.1(4) . . . 3_455 ?
B4 O6 B3 O4 156.2(4) . . . . ?
B4 O3 B2 Ca1 -44.7(7) 4_454 . . 3_454 ?
B4 O3 B2 O8 -90.0(5) 4_454 . . 3_454 ?
B4 O3 B2 O4 153.5(4) 4_454 . . . ?
B4 O3 B2 O2 27.0(7) 4_454 . . . ?
B1 O5 B3 Ca1 -145.0(3) 1_556 . . . ?
B1 O5 B3 Ca2 -106.5(4) 1_556 . . . ?
B1 O5 B3 O9 64.5(5) 1_556 . . 3_455 ?
B1 O5 B3 O4 -169.8(3) 1_556 . . . ?
B1 O5 B3 O6 -55.5(5) 1_556 . . . ?
B1 O7 B4 Ca2 -174.1(4) 1_556 . . 1_556 ?
B1 O7 B4 O6 -13.6(7) 1_556 . . . ?
B1 O7 B4 O3 170.0(4) 1_556 . . 4_445 ?
B1 O2 B2 Ca1 -129.4(3) . . . 3_454 ?
B1 O2 B2 O8 -135.7(3) . . . 3_454 ?
B1 O2 B2 O4 -16.0(5) . . . . ?
B1 O2 B2 O3 105.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.057
_oxdiff_exptl_absorpt_empirical_full_min 0.960
_exptl_crystal_preparation       'chloride ion conducting properties'
####################################################################### 
# 
# 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_exp_316
_database_code_depnum_ccdc_archive 'CCDC 2353932'
loop_
_audit_author_name
_audit_author_address
'Yoshihiro Tsujimoto'
;National Institute for Materials Science
Japan
;
_audit_update_record             
;
2024-05-08 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_audit_creation_date             2022-04-25
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B5 Ca1.845 Cl1.13 La0.155 O9'
_chemical_formula_sum            'B5 Ca1.85 Cl1.13 La0.16 O9'
_chemical_formula_weight         333.59
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           34
_space_group_name_H-M_alt        'P n n 2'
_space_group_name_Hall           'P 2 -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.3807(5)
_cell_length_b                   11.3109(6)
_cell_length_c                   6.3692(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     819.88(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3076
_cell_measurement_temperature    297.15
_cell_measurement_theta_max      29.9930
_cell_measurement_theta_min      3.5590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.480
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.60a (Rigaku Oxford Diffraction, 2019)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.703
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 16 0 0.0122
15 6 0 0.0061
-15 -6 0 0.0169
2 -4 9 0.0623
16 1 0 0.0046
-1 -16 0 0.0122
1 16 0 0.0122
-1 5 -5 0.1001
1 -5 0 0.0122
-1 5 0 0.0107
-3 1 5 0.0648
-5 2 0 0.0153
-5 -1 0 0.0184

_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5926
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.539
_diffrn_ambient_temperature      297.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00 -33.00   0.50   43.23    --   20.00  54.00  30.00   52
  2  ω     17.00  43.00   0.50   43.23    --   20.00  54.00  30.00   52
  3  ω    -74.00 108.00   0.50   43.23    --   20.00  54.00 150.00  364
  4  ω    -71.00  69.00   0.50   43.23    --   20.00  54.00  60.00  280
  5  ω     84.00 109.00   0.50   43.23    --   20.00  54.00  60.00   50
  6  ω    -13.00  12.00   0.50   43.23    --   20.00  54.00-120.00   50
  7  ω    -57.00 -32.00   0.50   43.23    --   20.00  54.00-150.00   50
  8  ω      3.00  29.00   0.50   43.23    --   20.00  54.00-150.00   52
  9  ω     24.00  50.00   0.50   43.23    --   20.00  54.00 -90.00   52
 10  ω     35.00  60.00   0.50   43.23    --   20.00  54.00 -60.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.950
_reflns_number_gt                1540
_reflns_number_total             1636
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1.02(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1636
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+1.1018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0587
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: -0.02(5)
 1.02(5)
2. Shared sites
{Ca1, La1}
{Ca2, La2}
3. Uiso/Uaniso restraints and constraints
Uanis(Ca2) = Uanis(La2)
Uanis(Ca1) = Uanis(La1)
Uanis(Cl1E) = Uanis(Cl1A)
Uanis(Cl1B) = Uanis(Cl1A)
Uanis(Cl1D) = Uanis(Cl1A)
Uanis(Cl1C) = Uanis(Cl1A)
4. Others
 Sof(La1)=1-FVAR(1)
 Sof(Ca1)=FVAR(1)
 Sof(La2)=1-FVAR(2)
 Sof(Ca2)=FVAR(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca -0.02098(7) 0.26466(8) 0.52476(16) 0.0195(3) Uani 0.889(3) 1 d . . P A 3
La1 La -0.02098(7) 0.26466(8) 0.52476(16) 0.0195(3) Uani 0.111(3) 1 d . . P A 4
Ca2 Ca -0.24941(9) -0.02796(8) 0.35481(19) 0.0146(3) Uani 0.957(3) 1 d . . P A
1
La2 La -0.24941(9) -0.02796(8) 0.35481(19) 0.0146(3) Uani 0.043(3) 1 d . . P A
2
Cl2 Cl 0.000000 0.000000 0.4277(4) 0.0177(6) Uani 0.954(9) 2 d S T . . .
Cl1A Cl 0.000000 0.500000 0.6876(8) 0.0299(8) Uani 0.650(4) 2 d S T . A 8
Cl1D Cl 0.000000 0.500000 0.861(3) 0.0299(11) Uani 0.214(7) 2 d S T . A 7
Cl1B Cl 0.000000 0.500000 0.515(6) 0.0299(11) Uani 0.102(6) 2 d S T . . .
Cl1C Cl 0.000000 0.500000 0.354(3) 0.0299(11) Uani 0.216(7) 2 d S T . A .
Cl1E Cl 0.000000 0.500000 1.018(5) 0.0299(11) Uani 0.123(6) 2 d S T . . .
O5 O -0.1803(3) 0.2561(3) 0.7967(6) 0.0096(8) Uani 1 1 d . . . . .
O8 O 0.0674(3) 0.2192(3) 0.8646(6) 0.0139(8) Uani 1 1 d . . . . .
O9 O 0.1147(3) 0.2718(3) 0.2198(6) 0.0132(8) Uani 1 1 d . . . . .
O1 O -0.0799(3) 0.2559(3) 0.1342(6) 0.0174(9) Uani 1 1 d . . . . .
O4 O -0.2372(3) 0.2041(3) 0.4431(6) 0.0116(8) Uani 1 1 d . . . . .
O6 O -0.2508(3) 0.0602(3) 0.6969(6) 0.0144(8) Uani 1 1 d . . . . .
O2 O -0.2699(3) 0.4083(3) 0.4597(6) 0.0188(9) Uani 1 1 d . . . . .
O7 O -0.2204(3) 0.1028(3) 1.0592(6) 0.0152(8) Uani 1 1 d . . . . .
O3 O -0.2824(3) 0.3072(3) 0.1134(6) 0.0112(8) Uani 1 1 d . . . . .
B5 B 0.0332(5) 0.2494(5) 1.0637(10) 0.0123(15) Uani 1 1 d . . . . .
B2 B -0.3021(5) 0.3006(5) 0.3374(10) 0.0096(11) Uani 1 1 d . . . . .
B3 B -0.2641(5) 0.1907(5) 0.6640(9) 0.0090(12) Uani 1 1 d . . . . .
B4 B -0.2329(5) 0.0237(5) 0.8980(10) 0.0123(15) Uani 1 1 d . . . . .
B1 B -0.1904(4) 0.2292(5) 0.0255(11) 0.0094(11) Uani 1 1 d . . . . .


_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
Ca1 Cl2 3.0660(11) . ?
Ca1 Cl1B 2.6733(13) . ?
Ca1 Cl1C 2.885(7) . ?
Ca1 O5 2.509(4) . ?
Ca1 O8 2.442(4) . ?
Ca1 O9 2.483(4) . ?
Ca1 O1 2.578(4) . ?
Ca1 O4 2.607(4) . ?
Ca1 O3 2.889(3) 4 ?
Ca1 B5 3.005(7) 1_554 ?
Ca1 B2 3.273(6) 4 ?
Ca1 B3 3.024(5) . ?
La1 Cl2 3.0660(11) . ?
La1 Cl1B 2.6733(13) . ?
La1 Cl1C 2.885(7) . ?
La1 O5 2.509(4) . ?
La1 O8 2.442(4) . ?
La1 O9 2.483(4) . ?
La1 O1 2.578(4) . ?
La1 O4 2.607(4) . ?
La1 O3 2.889(3) 4 ?
La1 B5 3.005(7) 1_554 ?
La1 B3 3.024(5) . ?
Ca2 Cl2 2.8936(11) . ?
Ca2 Cl1E 3.053(11) 3_444 ?
Ca2 O5 2.596(3) 3_444 ?
Ca2 O4 2.688(4) . ?
Ca2 O6 2.396(4) . ?
Ca2 O2 2.627(4) 3_444 ?
Ca2 O7 2.417(4) 1_554 ?
Ca2 O3 2.514(4) 3_445 ?
Ca2 B3 3.166(6) . ?
Ca2 B4 2.973(6) 1_554 ?
Ca2 B1 3.033(5) 3_445 ?
La2 Cl2 2.8936(11) . ?
La2 Cl1E 3.053(11) 3_444 ?
La2 O5 2.596(3) 3_444 ?
La2 O4 2.688(4) . ?
La2 O6 2.396(4) . ?
La2 O2 2.627(4) 3_444 ?
La2 O7 2.417(4) 1_554 ?
La2 O3 2.514(4) 3_445 ?
La2 B3 3.166(6) . ?
La2 B4 2.973(6) 1_554 ?
La2 B1 3.033(5) 3_445 ?
Cl1A Cl1B 1.10(4) . ?
Cl1A Cl1C 2.123(16) . ?
Cl1A Cl1E 2.11(3) . ?
Cl1D Cl1B 2.20(4) . ?
Cl1D Cl1E 1.01(3) . ?
Cl1B Cl1C 1.03(3) . ?
Cl1C Cl1E 2.14(3) 1_554 ?
O5 B3 1.474(7) . ?
O5 B1 1.493(8) 1_556 ?
O8 B5 1.370(7) . ?
O8 B2 1.513(6) 4 ?
O9 B5 1.383(7) 1_554 ?
O9 B3 1.486(6) 4_554 ?
O1 B5 1.365(7) 1_554 ?
O1 B1 1.467(6) . ?
O4 B2 1.480(6) . ?
O4 B3 1.448(7) . ?
O6 B3 1.498(7) . ?
O6 B4 1.361(7) . ?
O2 B2 1.492(7) . ?
O2 B4 1.364(7) 3_454 ?
O7 B4 1.369(7) . ?
O7 B1 1.485(6) 1_556 ?
O3 B2 1.446(7) . ?
O3 B1 1.479(7) . ?

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
Cl2 Ca1 B2 80.99(10) . 4 ?
Cl1B Ca1 Cl2 163.9(7) . . ?
Cl1B Ca1 Cl1C 20.8(7) . . ?
Cl1B Ca1 O3 101.56(18) . 4 ?
Cl1B Ca1 B5 91.0(8) . 1_554 ?
Cl1B Ca1 B2 99.8(5) . 4 ?
Cl1B Ca1 B3 111.3(3) . . ?
Cl1C Ca1 Cl2 145.0(3) . . ?
Cl1C Ca1 O3 104.79(8) . 4 ?
Cl1C Ca1 B5 70.6(3) . 1_554 ?
Cl1C Ca1 B2 111.95(19) . 4 ?
Cl1C Ca1 B3 116.20(12) . . ?
O5 Ca1 Cl2 99.08(8) . . ?
O5 Ca1 Cl1B 96.8(6) . . ?
O5 Ca1 Cl1C 110.8(2) . . ?
O5 Ca1 O1 118.44(12) . . ?
O5 Ca1 O4 56.32(12) . . ?
O5 Ca1 O3 122.23(11) . 4 ?
O5 Ca1 B5 145.11(14) . 1_554 ?
O5 Ca1 B2 96.98(14) . 4 ?
O5 Ca1 B3 29.04(14) . . ?
O8 Ca1 Cl2 86.63(10) . . ?
O8 Ca1 Cl1B 101.1(8) . . ?
O8 Ca1 Cl1C 119.6(3) . . ?
O8 Ca1 O5 71.19(11) . . ?
O8 Ca1 O9 116.39(12) . . ?
O8 Ca1 O1 162.65(12) . . ?
O8 Ca1 O4 120.69(12) . . ?
O8 Ca1 O3 51.74(10) . 4 ?
O8 Ca1 B5 140.34(14) . 1_554 ?
O8 Ca1 B2 25.82(14) . 4 ?
O8 Ca1 B3 93.36(15) . . ?
O9 Ca1 Cl2 79.97(9) . . ?
O9 Ca1 Cl1B 83.9(7) . . ?
O9 Ca1 Cl1C 67.9(2) . . ?
O9 Ca1 O5 172.16(13) . . ?
O9 Ca1 O1 53.72(11) . . ?
O9 Ca1 O4 116.07(12) . . ?
O9 Ca1 O3 65.02(11) . 4 ?
O9 Ca1 B5 27.12(13) . 1_554 ?
O9 Ca1 B2 90.57(14) . 4 ?
O9 Ca1 B3 143.86(15) . . ?
O1 Ca1 Cl2 77.77(10) . . ?
O1 Ca1 Cl1B 92.3(8) . . ?
O1 Ca1 Cl1C 72.2(3) . . ?
O1 Ca1 O4 63.36(12) . . ?
O1 Ca1 O3 114.97(11) . 4 ?
O1 Ca1 B5 26.94(13) . 1_554 ?
O1 Ca1 B2 140.92(14) . 4 ?
O1 Ca1 B3 91.95(14) . . ?
O4 Ca1 Cl2 77.09(8) . . ?
O4 Ca1 Cl1B 110.0(2) . . ?
O4 Ca1 Cl1C 104.22(14) . . ?
O4 Ca1 O3 148.43(10) . 4 ?
O4 Ca1 B5 89.05(13) . 1_554 ?
O4 Ca1 B2 141.31(14) . 4 ?
O4 Ca1 B3 28.59(14) . . ?
O3 Ca1 Cl2 72.04(7) 4 . ?
O3 Ca1 B5 88.97(13) 4 1_554 ?
O3 Ca1 B2 26.20(12) 4 4 ?
O3 Ca1 B3 136.45(14) 4 . ?
B5 Ca1 Cl2 74.40(12) 1_554 . ?
B5 Ca1 B2 115.18(15) 1_554 4 ?
B5 Ca1 B3 117.27(16) 1_554 . ?
B3 Ca1 Cl2 81.96(11) . . ?
B3 Ca1 B2 117.11(16) . 4 ?
Cl1B La1 Cl2 163.9(7) . . ?
Cl1B La1 Cl1C 20.8(7) . . ?
Cl1B La1 O3 101.56(18) . 4 ?
Cl1B La1 B5 91.0(8) . 1_554 ?
Cl1B La1 B3 111.3(3) . . ?
Cl1C La1 Cl2 145.0(3) . . ?
Cl1C La1 O3 104.79(8) . 4 ?
Cl1C La1 B5 70.6(3) . 1_554 ?
Cl1C La1 B3 116.20(12) . . ?
O5 La1 Cl2 99.08(8) . . ?
O5 La1 Cl1B 96.8(6) . . ?
O5 La1 Cl1C 110.8(2) . . ?
O5 La1 O1 118.44(12) . . ?
O5 La1 O4 56.32(12) . . ?
O5 La1 O3 122.23(11) . 4 ?
O5 La1 B5 145.11(14) . 1_554 ?
O5 La1 B3 29.04(14) . . ?
O8 La1 Cl2 86.63(10) . . ?
O8 La1 Cl1B 101.1(8) . . ?
O8 La1 Cl1C 119.6(3) . . ?
O8 La1 O5 71.19(11) . . ?
O8 La1 O9 116.39(12) . . ?
O8 La1 O1 162.65(12) . . ?
O8 La1 O4 120.69(12) . . ?
O8 La1 O3 51.74(10) . 4 ?
O8 La1 B5 140.34(14) . 1_554 ?
O8 La1 B3 93.36(15) . . ?
O9 La1 Cl2 79.97(9) . . ?
O9 La1 Cl1B 83.9(7) . . ?
O9 La1 Cl1C 67.9(2) . . ?
O9 La1 O5 172.16(13) . . ?
O9 La1 O1 53.72(11) . . ?
O9 La1 O4 116.07(12) . . ?
O9 La1 O3 65.02(11) . 4 ?
O9 La1 B5 27.12(13) . 1_554 ?
O9 La1 B3 143.86(15) . . ?
O1 La1 Cl2 77.77(10) . . ?
O1 La1 Cl1B 92.3(8) . . ?
O1 La1 Cl1C 72.2(3) . . ?
O1 La1 O4 63.36(12) . . ?
O1 La1 O3 114.97(11) . 4 ?
O1 La1 B5 26.94(13) . 1_554 ?
O1 La1 B3 91.95(14) . . ?
O4 La1 Cl2 77.09(8) . . ?
O4 La1 Cl1B 110.0(2) . . ?
O4 La1 Cl1C 104.22(14) . . ?
O4 La1 O3 148.43(10) . 4 ?
O4 La1 B5 89.05(13) . 1_554 ?
O4 La1 B3 28.59(14) . . ?
O3 La1 Cl2 72.04(7) 4 . ?
O3 La1 B5 88.97(13) 4 1_554 ?
O3 La1 B3 136.45(14) 4 . ?
B5 La1 Cl2 74.40(12) 1_554 . ?
B5 La1 B3 117.27(16) 1_554 . ?
B3 La1 Cl2 81.96(11) . . ?
Cl2 Ca2 Cl1E 148.3(5) . 3_444 ?
Cl2 Ca2 B3 82.34(10) . . ?
Cl2 Ca2 B4 94.21(12) . 1_554 ?
Cl2 Ca2 B1 105.24(10) . 3_445 ?
Cl1E Ca2 B3 70.0(3) 3_444 . ?
O5 Ca2 Cl2 115.33(8) 3_444 . ?
O5 Ca2 Cl1E 81.85(13) 3_444 3_444 ?
O5 Ca2 O4 164.64(11) 3_444 . ?
O5 Ca2 O2 68.33(12) 3_444 3_444 ?
O5 Ca2 B3 143.82(14) 3_444 . ?
O5 Ca2 B4 93.72(15) 3_444 1_554 ?
O5 Ca2 B1 29.48(15) 3_444 3_445 ?
O4 Ca2 Cl2 78.99(8) . . ?
O4 Ca2 Cl1E 82.86(13) . 3_444 ?
O4 Ca2 B3 27.10(13) . . ?
O4 Ca2 B4 90.54(14) . 1_554 ?
O4 Ca2 B1 145.22(15) . 3_445 ?
O6 Ca2 Cl2 79.35(10) . . ?
O6 Ca2 Cl1E 68.9(5) . 3_444 ?
O6 Ca2 O5 121.26(13) . 3_444 ?
O6 Ca2 O4 53.41(12) . . ?
O6 Ca2 O2 170.36(13) . 3_444 ?
O6 Ca2 O7 117.05(13) . 1_554 ?
O6 Ca2 O3 73.38(13) . 3_445 ?
O6 Ca2 B3 27.00(14) . . ?
O6 Ca2 B4 143.94(15) . 1_554 ?
O6 Ca2 B1 92.84(16) . 3_445 ?
O2 Ca2 Cl2 95.84(11) 3_444 . ?
O2 Ca2 Cl1E 115.7(5) 3_444 3_444 ?
O2 Ca2 O4 117.66(12) 3_444 . ?
O2 Ca2 B3 144.57(13) 3_444 . ?
O2 Ca2 B4 27.30(14) 3_444 1_554 ?
O2 Ca2 B1 96.51(16) 3_444 3_445 ?
O7 Ca2 Cl2 85.66(10) 1_554 . ?
O7 Ca2 Cl1E 109.3(4) 1_554 3_444 ?
O7 Ca2 O5 120.43(12) 1_554 3_444 ?
O7 Ca2 O4 63.79(11) 1_554 . ?
O7 Ca2 O2 53.87(11) 1_554 3_444 ?
O7 Ca2 O3 160.82(12) 1_554 3_445 ?
O7 Ca2 B3 90.79(13) 1_554 . ?
O7 Ca2 B4 26.98(13) 1_554 1_554 ?
O7 Ca2 B1 149.81(15) 1_554 3_445 ?
O3 Ca2 Cl2 80.48(9) 3_445 . ?
O3 Ca2 Cl1E 89.3(4) 3_445 3_444 ?
O3 Ca2 O5 55.95(11) 3_445 3_444 ?
O3 Ca2 O4 125.44(12) 3_445 . ?
O3 Ca2 O2 114.31(12) 3_445 3_444 ?
O3 Ca2 B3 100.35(14) 3_445 . ?
O3 Ca2 B4 141.03(14) 3_445 1_554 ?
O3 Ca2 B1 29.06(14) 3_445 3_445 ?
B4 Ca2 Cl1E 111.9(6) 1_554 3_444 ?
B4 Ca2 B3 117.29(15) 1_554 . ?
B4 Ca2 B1 122.89(17) 1_554 3_445 ?
B1 Ca2 Cl1E 76.15(19) 3_445 3_444 ?
B1 Ca2 B3 118.21(16) 3_445 . ?
Cl2 La2 Cl1E 148.3(5) . 3_444 ?
Cl2 La2 B3 82.34(10) . . ?
Cl2 La2 B4 94.21(12) . 1_554 ?
Cl2 La2 B1 105.24(10) . 3_445 ?
Cl1E La2 B3 70.0(3) 3_444 . ?
O5 La2 Cl2 115.33(8) 3_444 . ?
O5 La2 Cl1E 81.85(13) 3_444 3_444 ?
O5 La2 O4 164.64(11) 3_444 . ?
O5 La2 O2 68.33(12) 3_444 3_444 ?
O5 La2 B3 143.82(14) 3_444 . ?
O5 La2 B4 93.72(15) 3_444 1_554 ?
O5 La2 B1 29.48(15) 3_444 3_445 ?
O4 La2 Cl2 78.99(8) . . ?
O4 La2 Cl1E 82.86(13) . 3_444 ?
O4 La2 B3 27.10(13) . . ?
O4 La2 B4 90.54(14) . 1_554 ?
O4 La2 B1 145.22(15) . 3_445 ?
O6 La2 Cl2 79.35(10) . . ?
O6 La2 Cl1E 68.9(5) . 3_444 ?
O6 La2 O5 121.26(13) . 3_444 ?
O6 La2 O4 53.41(12) . . ?
O6 La2 O2 170.36(13) . 3_444 ?
O6 La2 O7 117.05(13) . 1_554 ?
O6 La2 O3 73.38(13) . 3_445 ?
O6 La2 B3 27.00(14) . . ?
O6 La2 B4 143.94(15) . 1_554 ?
O6 La2 B1 92.84(16) . 3_445 ?
O2 La2 Cl2 95.84(11) 3_444 . ?
O2 La2 Cl1E 115.7(5) 3_444 3_444 ?
O2 La2 O4 117.66(12) 3_444 . ?
O2 La2 B3 144.57(13) 3_444 . ?
O2 La2 B4 27.30(14) 3_444 1_554 ?
O2 La2 B1 96.51(16) 3_444 3_445 ?
O7 La2 Cl2 85.66(10) 1_554 . ?
O7 La2 Cl1E 109.3(4) 1_554 3_444 ?
O7 La2 O5 120.43(12) 1_554 3_444 ?
O7 La2 O4 63.79(11) 1_554 . ?
O7 La2 O2 53.87(11) 1_554 3_444 ?
O7 La2 O3 160.82(12) 1_554 3_445 ?
O7 La2 B3 90.79(13) 1_554 . ?
O7 La2 B4 26.98(13) 1_554 1_554 ?
O7 La2 B1 149.81(15) 1_554 3_445 ?
O3 La2 Cl2 80.48(9) 3_445 . ?
O3 La2 Cl1E 89.3(4) 3_445 3_444 ?
O3 La2 O5 55.95(11) 3_445 3_444 ?
O3 La2 O4 125.44(12) 3_445 . ?
O3 La2 O2 114.31(12) 3_445 3_444 ?
O3 La2 B3 100.35(14) 3_445 . ?
O3 La2 B4 141.03(14) 3_445 1_554 ?
O3 La2 B1 29.06(14) 3_445 3_445 ?
B4 La2 Cl1E 111.9(6) 1_554 3_444 ?
B4 La2 B3 117.29(15) 1_554 . ?
B4 La2 B1 122.89(17) 1_554 3_445 ?
B1 La2 Cl1E 76.15(19) 3_445 3_444 ?
B1 La2 B3 118.21(16) 3_445 . ?
Ca2 Cl2 Ca1 93.59(2) 2 2 ?
Ca2 Cl2 Ca1 90.12(2) . 2 ?
Ca2 Cl2 Ca2 161.54(11) . 2 ?
Cl1B Cl1A Cl1C 0.000(12) . . ?
Cl1B Cl1A Cl1E 180.000(18) . . ?
Cl1E Cl1A Cl1C 180.0 . . ?
Cl1E Cl1D Cl1B 180.00(2) . . ?
Ca1 Cl1B Ca1 177.5(17) 2_565 . ?
Cl1C Cl1B Ca1 91.3(8) . . ?
Cl1C Cl1B Ca1 91.3(8) . 2_565 ?
Cl1C Cl1B La1 91.3(8) . . ?
Cl1C Cl1B Cl1A 180.0 . . ?
Cl1C Cl1B Cl1D 180.0 . . ?
Ca1 Cl1C Ca1 135.8(6) 2_565 . ?
Cl1B Cl1C Ca1 67.9(3) . . ?
Cl1B Cl1C Ca1 67.9(3) . 2_565 ?
Cl1B Cl1C La1 67.9(3) . . ?
Cl1B Cl1C Cl1A 0.000(11) . . ?
Cl1B Cl1C Cl1E 180.000(15) . 1_554 ?
Cl1E Cl1C Ca1 112.1(3) 1_554 2_565 ?
Cl1E Cl1C Ca1 112.1(3) 1_554 . ?
Cl1E Cl1C La1 112.1(3) 1_554 . ?
Ca2 Cl1E Ca2 140.1(11) 3_455 4 ?
Cl1C Cl1E Ca2 110.0(6) 1_556 3_455 ?
Cl1C Cl1E Ca2 110.0(6) 1_556 4 ?
B3 O5 Ca1 95.2(3) . . ?
B3 O5 La1 95.2(3) . . ?
B3 O5 Ca2 110.8(3) . 3_455 ?
B3 O5 B1 114.0(4) . 1_556 ?
B1 O5 Ca1 137.5(3) 1_556 . ?
B1 O5 La1 137.5(3) 1_556 . ?
B1 O5 Ca2 91.7(3) 1_556 3_455 ?
B5 O8 Ca1 130.6(3) . . ?
B5 O8 La1 130.6(3) . . ?
B5 O8 B2 115.0(4) . 4 ?
B2 O8 Ca1 109.5(3) 4 . ?
B2 O8 La1 109.5(3) 4 . ?
B5 O9 Ca1 98.0(3) 1_554 . ?
B5 O9 La1 98.0(3) 1_554 . ?
B5 O9 B3 120.2(4) 1_554 4_554 ?
B3 O9 Ca1 140.7(3) 4_554 . ?
B3 O9 La1 140.7(3) 4_554 . ?
B5 O1 Ca1 94.2(3) 1_554 . ?
B5 O1 La1 94.2(3) 1_554 . ?
B5 O1 B1 129.9(4) 1_554 . ?
B1 O1 Ca1 133.4(3) . . ?
B1 O1 La1 133.4(3) . . ?
B2 O4 Ca1 111.6(3) . . ?
B2 O4 La1 111.6(3) . . ?
B2 O4 Ca2 126.8(3) . . ?
B2 O4 La2 126.8(3) . . ?
B3 O4 Ca1 91.9(3) . . ?
B3 O4 La1 91.9(3) . . ?
B3 O4 Ca2 95.2(3) . . ?
B3 O4 La2 95.2(3) . . ?
B3 O4 B2 114.4(4) . . ?
B3 O6 Ca2 106.5(3) . . ?
B3 O6 La2 106.5(3) . . ?
B4 O6 Ca2 136.8(3) . . ?
B4 O6 La2 136.8(3) . . ?
B4 O6 B3 116.5(4) . . ?
B2 O2 Ca2 138.2(3) . 3_455 ?
B4 O2 Ca2 90.6(3) 3_454 3_455 ?
B4 O2 B2 129.6(5) 3_454 . ?
B4 O7 Ca2 99.8(3) . 1_556 ?
B4 O7 B1 123.0(5) . 1_556 ?
B1 O7 Ca2 137.1(3) 1_556 1_556 ?
Ca2 O3 Ca1 102.48(11) 3_454 4_454 ?
B2 O3 Ca1 91.9(3) . 4_454 ?
B2 O3 Ca2 135.0(3) . 3_454 ?
B2 O3 B1 116.9(4) . . ?
B1 O3 Ca1 115.0(3) . 4_454 ?
B1 O3 Ca2 95.3(3) . 3_454 ?
O8 B5 Ca1 167.7(4) . 1_556 ?
O8 B5 O9 121.3(4) . 1_556 ?
O9 B5 Ca1 54.9(3) 1_556 1_556 ?
O1 B5 Ca1 58.8(3) 1_556 1_556 ?
O1 B5 O8 125.9(5) 1_556 . ?
O1 B5 O9 112.7(5) 1_556 1_556 ?
O8 B2 Ca1 44.7(2) 4_454 4_454 ?
O4 B2 Ca1 119.4(3) . 4_454 ?
O4 B2 O8 109.2(4) . 4_454 ?
O4 B2 O2 104.0(4) . . ?
O2 B2 Ca1 133.5(3) . 4_454 ?
O2 B2 O8 107.6(4) . 4_454 ?
O3 B2 Ca1 61.9(3) . 4_454 ?
O3 B2 O8 105.8(4) . 4_454 ?
O3 B2 O4 114.2(4) . . ?
O3 B2 O2 115.8(4) . . ?
O5 B3 Ca1 55.7(2) . . ?
O5 B3 La1 55.7(2) . . ?
O5 B3 Ca2 135.6(3) . . ?
O5 B3 La2 135.6(3) . . ?
O5 B3 O9 108.7(4) . 4_455 ?
O5 B3 O6 110.4(4) . . ?
O9 B3 Ca1 147.2(3) 4_455 . ?
O9 B3 La1 147.2(3) 4_455 . ?
O9 B3 Ca2 114.9(3) 4_455 . ?
O9 B3 La2 114.9(3) 4_455 . ?
O9 B3 O6 110.0(4) 4_455 . ?
O4 B3 Ca1 59.5(2) . . ?
O4 B3 La1 59.5(2) . . ?
O4 B3 Ca2 57.7(3) . . ?
O4 B3 La2 57.7(3) . . ?
O4 B3 O5 111.6(4) . . ?
O4 B3 O9 113.5(4) . 4_455 ?
O4 B3 O6 102.6(4) . . ?
O6 B3 Ca1 102.8(3) . . ?
O6 B3 La1 102.8(3) . . ?
O6 B3 Ca2 46.6(2) . . ?
O6 B3 La2 46.6(2) . . ?
O6 B4 Ca2 166.1(4) . 1_556 ?
O6 B4 O2 124.4(5) . 3_445 ?
O6 B4 O7 121.5(5) . . ?
O2 B4 Ca2 62.1(3) 3_445 1_556 ?
O2 B4 O7 114.1(5) 3_445 . ?
O7 B4 Ca2 53.2(3) . 1_556 ?
O5 B1 Ca2 58.8(2) 1_554 3_454 ?
O1 B1 Ca2 100.1(3) . 3_454 ?
O1 B1 O5 110.6(4) . 1_554 ?
O1 B1 O7 109.1(4) . 1_554 ?
O1 B1 O3 107.8(4) . . ?
O7 B1 Ca2 150.7(3) 1_554 3_454 ?
O7 B1 O5 110.8(4) 1_554 1_554 ?
O3 B1 Ca2 55.6(2) . 3_454 ?
O3 B1 O5 107.6(4) . 1_554 ?
O3 B1 O7 110.9(4) . 1_554 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 Cl1B Cl1C Ca1 180.000(3) . . . 2_565 ?
Ca1 Cl1B Cl1C Ca1 180.000(4) 2_565 . . . ?
Ca1 O5 B3 O9 -147.5(3) . . . 4_455 ?
Ca1 O5 B3 O4 -21.6(4) . . . . ?
Ca1 O5 B3 O6 91.8(4) . . . . ?
Ca1 O8 B5 Ca1 145.8(14) . . . 1_556 ?
Ca1 O8 B5 O9 -145.8(4) . . . 1_556 ?
Ca1 O8 B5 O1 37.3(8) . . . 1_556 ?
Ca1 O1 B1 O5 170.7(3) . . . 1_554 ?
Ca1 O1 B1 O7 -67.1(5) . . . 1_554 ?
Ca1 O1 B1 O3 53.4(5) . . . . ?
Ca1 O4 B2 Ca1 152.5(2) . . . 4_454 ?
Ca1 O4 B2 O8 -159.5(3) . . . 4_454 ?
Ca1 O4 B2 O2 -44.8(4) . . . . ?
Ca1 O4 B2 O3 82.3(4) . . . . ?
Ca1 O4 B3 O5 20.7(4) . . . . ?
Ca1 O4 B3 O9 143.9(4) . . . 4_455 ?
Ca1 O4 B3 O6 -97.5(3) . . . . ?
Ca1 O3 B2 O8 -8.5(3) 4_454 . . 4_454 ?
Ca1 O3 B2 O4 111.7(4) 4_454 . . . ?
Ca1 O3 B2 O2 -127.5(4) 4_454 . . . ?
Ca1 O3 B1 O5 77.4(4) 4_454 . . 1_554 ?
Ca1 O3 B1 O1 -163.3(3) 4_454 . . . ?
Ca1 O3 B1 O7 -43.9(5) 4_454 . . 1_554 ?
La1 O5 B3 O9 -147.5(3) . . . 4_455 ?
La1 O5 B3 O4 -21.6(4) . . . . ?
La1 O5 B3 O6 91.8(4) . . . . ?
La1 O8 B5 O9 -145.8(4) . . . 1_556 ?
La1 O8 B5 O1 37.3(8) . . . 1_556 ?
La1 O1 B1 O5 170.7(3) . . . 1_554 ?
La1 O1 B1 O7 -67.1(5) . . . 1_554 ?
La1 O1 B1 O3 53.4(5) . . . . ?
La1 O4 B2 O8 -159.5(3) . . . 4_454 ?
La1 O4 B2 O2 -44.8(4) . . . . ?
La1 O4 B2 O3 82.3(4) . . . . ?
La1 O4 B3 O5 20.7(4) . . . . ?
La1 O4 B3 O9 143.9(4) . . . 4_455 ?
La1 O4 B3 O6 -97.5(3) . . . . ?
Ca2 O5 B3 Ca2 153.7(3) 3_455 . . . ?
Ca2 O5 B3 O9 -37.6(4) 3_455 . . 4_455 ?
Ca2 O5 B3 O4 88.3(4) 3_455 . . . ?
Ca2 O5 B3 O6 -158.3(3) 3_455 . . . ?
Ca2 O4 B2 O8 60.8(5) . . . 4_454 ?
Ca2 O4 B2 O2 175.5(3) . . . . ?
Ca2 O4 B2 O3 -57.4(5) . . . . ?
Ca2 O4 B3 O5 131.3(4) . . . . ?
Ca2 O4 B3 O9 -105.5(4) . . . 4_455 ?
Ca2 O4 B3 O6 13.1(3) . . . . ?
Ca2 O6 B3 O5 -134.2(3) . . . . ?
Ca2 O6 B3 O9 105.8(4) . . . 4_455 ?
Ca2 O6 B3 O4 -15.3(4) . . . . ?
Ca2 O6 B4 Ca2 -128.0(14) . . . 1_556 ?
Ca2 O6 B4 O2 -14.2(9) . . . 3_445 ?
Ca2 O6 B4 O7 168.4(3) . . . . ?
Ca2 O2 B2 O8 70.5(6) 3_455 . . 4_454 ?
Ca2 O2 B2 O4 -45.3(6) 3_455 . . . ?
Ca2 O2 B2 O3 -171.4(3) 3_455 . . . ?
Ca2 O7 B4 O6 164.5(5) 1_556 . . . ?
Ca2 O7 B4 O2 -13.1(5) 1_556 . . 3_445 ?
Ca2 O3 B2 O8 101.3(4) 3_454 . . 4_454 ?
Ca2 O3 B2 O4 -138.5(3) 3_454 . . . ?
Ca2 O3 B2 O2 -17.7(7) 3_454 . . . ?
Ca2 O3 B1 O5 -29.0(3) 3_454 . . 1_554 ?
Ca2 O3 B1 O1 90.3(4) 3_454 . . . ?
Ca2 O3 B1 O7 -150.4(4) 3_454 . . 1_554 ?
La2 O4 B2 O8 60.8(5) . . . 4_454 ?
La2 O4 B2 O2 175.5(3) . . . . ?
La2 O4 B2 O3 -57.4(5) . . . . ?
La2 O4 B3 O5 131.3(4) . . . . ?
La2 O4 B3 O9 -105.5(4) . . . 4_455 ?
La2 O4 B3 O6 13.1(3) . . . . ?
La2 O6 B3 O5 -134.2(3) . . . . ?
La2 O6 B3 O9 105.8(4) . . . 4_455 ?
La2 O6 B3 O4 -15.3(4) . . . . ?
La2 O6 B4 O2 -14.2(9) . . . 3_445 ?
La2 O6 B4 O7 168.4(3) . . . . ?
B5 O1 B1 Ca2 -92.3(5) 1_554 . . 3_454 ?
B5 O1 B1 O5 -31.9(7) 1_554 . . 1_554 ?
B5 O1 B1 O7 90.2(6) 1_554 . . 1_554 ?
B5 O1 B1 O3 -149.3(5) 1_554 . . . ?
B2 O8 B5 Ca1 -61.9(18) 4 . . 1_556 ?
B2 O8 B5 O9 6.5(7) 4 . . 1_556 ?
B2 O8 B5 O1 -170.5(5) 4 . . 1_556 ?
B2 O4 B3 Ca1 -114.8(4) . . . . ?
B2 O4 B3 La1 -114.8(4) . . . . ?
B2 O4 B3 Ca2 134.6(4) . . . . ?
B2 O4 B3 La2 134.6(4) . . . . ?
B2 O4 B3 O5 -94.2(5) . . . . ?
B2 O4 B3 O9 29.0(6) . . . 4_455 ?
B2 O4 B3 O6 147.6(4) . . . . ?
B2 O3 B1 Ca2 -147.4(4) . . . 3_454 ?
B2 O3 B1 O5 -176.5(4) . . . 1_554 ?
B2 O3 B1 O1 -57.2(5) . . . . ?
B2 O3 B1 O7 62.2(6) . . . 1_554 ?
B3 O4 B2 Ca1 -104.9(4) . . . 4_454 ?
B3 O4 B2 O8 -56.8(6) . . . 4_454 ?
B3 O4 B2 O2 57.9(5) . . . . ?
B3 O4 B2 O3 -175.0(4) . . . . ?
B3 O6 B4 Ca2 59.6(17) . . . 1_556 ?
B3 O6 B4 O2 173.4(5) . . . 3_445 ?
B3 O6 B4 O7 -3.9(7) . . . . ?
B4 O6 B3 Ca1 98.2(4) . . . . ?
B4 O6 B3 La1 98.2(4) . . . . ?
B4 O6 B3 Ca2 174.6(5) . . . . ?
B4 O6 B3 La2 174.6(5) . . . . ?
B4 O6 B3 O5 40.3(6) . . . . ?
B4 O6 B3 O9 -79.6(5) . . . 4_455 ?
B4 O6 B3 O4 159.3(4) . . . . ?
B4 O2 B2 Ca1 -47.0(8) 3_454 . . 4_454 ?
B4 O2 B2 O8 -90.3(6) 3_454 . . 4_454 ?
B4 O2 B2 O4 153.9(5) 3_454 . . . ?
B4 O2 B2 O3 27.7(8) 3_454 . . . ?
B1 O5 B3 Ca1 -148.4(4) 1_556 . . . ?
B1 O5 B3 La1 -148.4(4) 1_556 . . . ?
B1 O5 B3 Ca2 -104.6(5) 1_556 . . . ?
B1 O5 B3 La2 -104.6(5) 1_556 . . . ?
B1 O5 B3 O9 64.2(5) 1_556 . . 4_455 ?
B1 O5 B3 O4 -169.9(4) 1_556 . . . ?
B1 O5 B3 O6 -56.5(5) 1_556 . . . ?
B1 O7 B4 Ca2 177.0(5) 1_556 . . 1_556 ?
B1 O7 B4 O6 -18.5(8) 1_556 . . . ?
B1 O7 B4 O2 163.9(4) 1_556 . . 3_445 ?
B1 O3 B2 Ca1 -119.4(4) . . . 4_454 ?
B1 O3 B2 O8 -127.9(4) . . . 4_454 ?
B1 O3 B2 O4 -7.8(6) . . . . ?
B1 O3 B2 O2 113.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 -0.02(5)
2 1.02(5)

_exptl_crystal_preparation       'chloride ion conducting properties'
