# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1903268'
loop_
_audit_author_name
_audit_author_address
'Zixiu Lu'
;Xinjiang Technical Institute of Physics and Chemistry
China
;
_audit_update_record             
;
2019-03-14 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B3 Ba3 Ca4 Cl O13 Si'
_chemical_formula_weight         876.31

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'
O O 0.0106 0.0060 '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'
Ca Ca 0.2262 0.3064 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P6(3)mc

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

_cell_length_a                   10.768(3)
_cell_length_b                   10.768(3)
_cell_length_c                   6.834(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     686.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2344
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      27.64

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.043
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_absorpt_coefficient_mu    10.359
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5243
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   face-indexed

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4126
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         27.64
_reflns_number_total             558
_reflns_number_gt                529
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0164P)²+2.8065P] 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     SHELXL
_refine_ls_extinction_coef       0.0032(4)
_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   -0.01(5)
_refine_ls_number_reflns         558
_refine_ls_number_parameters     53
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0189
_refine_ls_wR_factor_ref         0.0484
_refine_ls_wR_factor_gt          0.0467
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002

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 0.14763(2) 0.29526(4) 0.34787(10) 0.01155(15) Uani 1 2 d S . .
Ca1 Ca 0.47645(8) 0.52355(8) -0.0054(3) 0.0119(3) Uani 1 2 d S . .
Ca2 Ca 0.3333 0.6667 0.6247(6) 0.0157(7) Uani 1 6 d S . .
Si1 Si 0.3333 0.6667 0.2094(10) 0.0280(12) Uani 1 6 d S . .
B1 B 0.8063(5) 0.6125(10) 0.2927(15) 0.011(2) Uani 1 2 d S . .
Cl1 Cl 0.0000 0.0000 0.1203(8) 0.0192(9) Uani 1 6 d S . .
O1 O 0.3333 0.6667 -0.028(2) 0.026(3) Uani 1 6 d S . .
O2 O 0.6825(5) 0.5842(5) 0.1971(8) 0.0206(10) Uani 1 1 d . . .
O3 O 0.4146(3) 0.8291(6) 0.3018(8) 0.0166(16) Uani 1 2 d S . .
O4 O 0.8355(5) 0.6711(10) 0.4699(13) 0.041(2) 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 2.602(9) 4_664 ?
Ba1 O2 2.890(5) 11_565 ?
Ba1 O2 2.890(5) 4_665 ?
Ba1 O2 2.961(5) 3_565 ?
Ba1 O2 2.961(5) 7_665 ?
Ba1 O3 3.0236(12) 2_665 ?
Ba1 O3 3.0236(12) 3_565 ?
Ba1 O4 3.040(6) 3_565 ?
Ba1 O4 3.040(6) 2_655 ?
Ba1 B1 3.159(10) 4_665 ?
Ba1 Cl1 3.162(3) . ?
Ba1 B1 3.291(7) 3_565 ?
Ca1 O3 2.396(6) 3_565 ?
Ca1 O2 2.412(5) . ?
Ca1 O2 2.412(5) 7_665 ?
Ca1 O3 2.422(6) 6_654 ?
Ca1 O2 2.535(5) 4_664 ?
Ca1 O2 2.535(5) 10_554 ?
Ca1 O1 2.6734(19) . ?
Ca1 O4 2.944(6) 4_664 ?
Ca1 O4 2.944(6) 5_564 ?
Ca1 B1 2.976(6) 4_664 ?
Ca1 B1 2.976(6) 5_564 ?
Ca1 Si1 3.046(4) . ?
Ca2 O1 2.376(15) 1_556 ?
Ca2 O2 2.666(5) 12_665 ?
Ca2 O2 2.666(5) 6 ?
Ca2 O2 2.666(5) 5_565 ?
Ca2 O2 2.666(5) 11_565 ?
Ca2 O2 2.666(5) 10 ?
Ca2 O2 2.666(5) 4_665 ?
Ca2 O3 2.677(6) 2_665 ?
Ca2 O3 2.677(6) . ?
Ca2 O3 2.677(6) 3_565 ?
Ca2 Si1 2.838(8) . ?
Ca2 B1 2.845(10) 6 ?
Si1 O1 1.619(15) . ?
Si1 O3 1.641(6) . ?
Si1 O3 1.641(6) 2_665 ?
Si1 O3 1.641(6) 3_565 ?
Si1 Ca1 3.046(4) 3_565 ?
Si1 Ca1 3.046(4) 2_665 ?
Si1 Ba1 3.590(2) 3_565 ?
Si1 Ba1 3.590(2) 2_665 ?
B1 O4 1.328(14) . ?
B1 O2 1.374(7) . ?
B1 O2 1.374(7) 8_655 ?
B1 Ca2 2.845(10) 4_664 ?
B1 Ca1 2.976(6) 4_665 ?
B1 Ca1 2.976(6) 6_655 ?
B1 Ba1 3.159(10) 4_664 ?
B1 Ba1 3.291(7) 2_665 ?
B1 Ba1 3.291(7) 3_665 ?
Cl1 Ba1 3.162(3) 3 ?
Cl1 Ba1 3.162(3) 2 ?
Cl1 Ba1 3.324(3) 4_554 ?
Cl1 Ba1 3.324(3) 6_554 ?
Cl1 Ba1 3.324(3) 5_554 ?
O1 Ca2 2.376(15) 1_554 ?
O1 Ca1 2.6734(19) 2_665 ?
O1 Ca1 2.6734(19) 3_565 ?
O2 Ca1 2.535(5) 4_665 ?
O2 Ca2 2.666(5) 4_664 ?
O2 Ba1 2.890(5) 4_664 ?
O2 Ba1 2.961(5) 2_665 ?
O3 Ca1 2.396(6) 2_665 ?
O3 Ca1 2.422(6) 5_565 ?
O3 Ba1 3.0236(12) 3_565 ?
O3 Ba1 3.0236(12) 2_665 ?
O4 Ba1 2.602(9) 4_665 ?
O4 Ca1 2.944(6) 4_665 ?
O4 Ca1 2.944(6) 6_655 ?
O4 Ba1 3.040(6) 2_665 ?
O4 Ba1 3.040(6) 3_665 ?

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 O2 140.61(19) 4_664 11_565 ?
O4 Ba1 O2 140.61(19) 4_664 4_665 ?
O2 Ba1 O2 48.19(18) 11_565 4_665 ?
O4 Ba1 O2 69.27(10) 4_664 3_565 ?
O2 Ba1 O2 83.02(11) 11_565 3_565 ?
O2 Ba1 O2 129.93(14) 4_665 3_565 ?
O4 Ba1 O2 69.27(10) 4_664 7_665 ?
O2 Ba1 O2 129.93(14) 11_565 7_665 ?
O2 Ba1 O2 83.02(11) 4_665 7_665 ?
O2 Ba1 O2 138.4(2) 3_565 7_665 ?
O4 Ba1 O3 77.8(2) 4_664 2_665 ?
O2 Ba1 O3 63.94(14) 11_565 2_665 ?
O2 Ba1 O3 85.12(14) 4_665 2_665 ?
O2 Ba1 O3 59.70(13) 3_565 2_665 ?
O2 Ba1 O3 107.87(14) 7_665 2_665 ?
O4 Ba1 O3 77.8(2) 4_664 3_565 ?
O2 Ba1 O3 85.12(14) 11_565 3_565 ?
O2 Ba1 O3 63.94(14) 4_665 3_565 ?
O2 Ba1 O3 107.87(14) 3_565 3_565 ?
O2 Ba1 O3 59.70(13) 7_665 3_565 ?
O3 Ba1 O3 51.4(2) 2_665 3_565 ?
O4 Ba1 O4 108.71(17) 4_664 3_565 ?
O2 Ba1 O4 64.71(17) 11_565 3_565 ?
O2 Ba1 O4 106.64(18) 4_665 3_565 ?
O2 Ba1 O4 46.10(19) 3_565 3_565 ?
O2 Ba1 O4 160.14(17) 7_665 3_565 ?
O3 Ba1 O4 90.48(18) 2_665 3_565 ?
O3 Ba1 O4 140.07(18) 3_565 3_565 ?
O4 Ba1 O4 108.71(17) 4_664 2_655 ?
O2 Ba1 O4 106.64(18) 11_565 2_655 ?
O2 Ba1 O4 64.71(17) 4_665 2_655 ?
O2 Ba1 O4 160.14(17) 3_565 2_655 ?
O2 Ba1 O4 46.10(19) 7_665 2_655 ?
O3 Ba1 O4 140.07(18) 2_665 2_655 ?
O3 Ba1 O4 90.48(18) 3_565 2_655 ?
O4 Ba1 O4 121.8(3) 3_565 2_655 ?
O4 Ba1 B1 157.3(3) 4_664 4_665 ?
O2 Ba1 B1 25.77(11) 11_565 4_665 ?
O2 Ba1 B1 25.77(11) 4_665 4_665 ?
O2 Ba1 B1 108.41(10) 3_565 4_665 ?
O2 Ba1 B1 108.41(10) 7_665 4_665 ?
O3 Ba1 B1 81.76(19) 2_665 4_665 ?
O3 Ba1 B1 81.76(19) 3_565 4_665 ?
O4 Ba1 B1 81.10(19) 3_565 4_665 ?
O4 Ba1 B1 81.10(19) 2_655 4_665 ?
O4 Ba1 Cl1 67.5(2) 4_664 . ?
O2 Ba1 Cl1 138.15(12) 11_565 . ?
O2 Ba1 Cl1 138.15(12) 4_665 . ?
O2 Ba1 Cl1 83.67(10) 3_565 . ?
O2 Ba1 Cl1 83.67(9) 7_665 . ?
O3 Ba1 Cl1 136.72(13) 2_665 . ?
O3 Ba1 Cl1 136.72(13) 3_565 . ?
O4 Ba1 Cl1 77.62(15) 3_565 . ?
O4 Ba1 Cl1 77.62(14) 2_655 . ?
B1 Ba1 Cl1 135.2(2) 4_665 . ?
O4 Ba1 B1 85.5(2) 4_664 3_565 ?
O2 Ba1 B1 79.53(19) 11_565 3_565 ?
O2 Ba1 B1 126.5(2) 4_665 3_565 ?
O2 Ba1 B1 24.68(16) 3_565 3_565 ?
O2 Ba1 B1 150.4(2) 7_665 3_565 ?
O3 Ba1 B1 80.38(16) 2_665 3_565 ?
O3 Ba1 B1 131.16(16) 3_565 3_565 ?
O4 Ba1 B1 23.8(2) 3_565 3_565 ?
O4 Ba1 B1 138.3(2) 2_655 3_565 ?
B1 Ba1 B1 100.87(18) 4_665 3_565 ?
Cl1 Ba1 B1 72.13(14) . 3_565 ?
O3 Ca1 O2 76.59(17) 3_565 . ?
O3 Ca1 O2 76.59(17) 3_565 7_665 ?
O2 Ca1 O2 73.1(2) . 7_665 ?
O3 Ca1 O3 151.75(19) 3_565 6_654 ?
O2 Ca1 O3 80.80(16) . 6_654 ?
O2 Ca1 O3 80.80(16) 7_665 6_654 ?
O3 Ca1 O2 127.74(15) 3_565 4_664 ?
O2 Ca1 O2 154.64(15) . 4_664 ?
O2 Ca1 O2 103.24(17) 7_665 4_664 ?
O3 Ca1 O2 73.85(15) 6_654 4_664 ?
O3 Ca1 O2 127.74(14) 3_565 10_554 ?
O2 Ca1 O2 103.24(17) . 10_554 ?
O2 Ca1 O2 154.64(15) 7_665 10_554 ?
O3 Ca1 O2 73.85(15) 6_654 10_554 ?
O2 Ca1 O2 69.0(2) 4_664 10_554 ?
O3 Ca1 O1 64.4(3) 3_565 . ?
O2 Ca1 O1 126.4(2) . . ?
O2 Ca1 O1 126.4(2) 7_665 . ?
O3 Ca1 O1 143.8(3) 6_654 . ?
O2 Ca1 O1 76.5(3) 4_664 . ?
O2 Ca1 O1 76.5(3) 10_554 . ?
O3 Ca1 O4 82.60(17) 3_565 4_664 ?
O2 Ca1 O4 142.5(2) . 4_664 ?
O2 Ca1 O4 71.96(19) 7_665 4_664 ?
O3 Ca1 O4 106.31(16) 6_654 4_664 ?
O2 Ca1 O4 50.1(2) 4_664 4_664 ?
O2 Ca1 O4 114.1(2) 10_554 4_664 ?
O1 Ca1 O4 68.01(15) . 4_664 ?
O3 Ca1 O4 82.60(17) 3_565 5_564 ?
O2 Ca1 O4 71.96(19) . 5_564 ?
O2 Ca1 O4 142.5(2) 7_665 5_564 ?
O3 Ca1 O4 106.31(16) 6_654 5_564 ?
O2 Ca1 O4 114.1(2) 4_664 5_564 ?
O2 Ca1 O4 50.1(2) 10_554 5_564 ?
O1 Ca1 O4 68.01(15) . 5_564 ?
O4 Ca1 O4 135.8(3) 4_664 5_564 ?
O3 Ca1 B1 100.66(19) 3_565 4_664 ?
O2 Ca1 B1 167.3(2) . 4_664 ?
O2 Ca1 B1 94.2(2) 7_665 4_664 ?
O3 Ca1 B1 97.66(18) 6_654 4_664 ?
O2 Ca1 B1 27.4(2) 4_664 4_664 ?
O2 Ca1 B1 88.3(2) 10_554 4_664 ?
O1 Ca1 B1 61.0(2) . 4_664 ?
O4 Ca1 B1 25.9(3) 4_664 4_664 ?
O4 Ca1 B1 120.3(3) 5_564 4_664 ?
O3 Ca1 B1 100.66(19) 3_565 5_564 ?
O2 Ca1 B1 94.2(2) . 5_564 ?
O2 Ca1 B1 167.3(2) 7_665 5_564 ?
O3 Ca1 B1 97.66(18) 6_654 5_564 ?
O2 Ca1 B1 88.3(2) 4_664 5_564 ?
O2 Ca1 B1 27.4(2) 10_554 5_564 ?
O1 Ca1 B1 61.0(2) . 5_564 ?
O4 Ca1 B1 120.3(3) 4_664 5_564 ?
O4 Ca1 B1 25.9(2) 5_564 5_564 ?
B1 Ca1 B1 98.5(4) 4_664 5_564 ?
O3 Ca1 Si1 32.39(17) 3_565 . ?
O2 Ca1 Si1 102.49(15) . . ?
O2 Ca1 Si1 102.49(15) 7_665 . ?
O3 Ca1 Si1 175.86(19) 6_654 . ?
O2 Ca1 Si1 102.79(14) 4_664 . ?
O2 Ca1 Si1 102.79(14) 10_554 . ?
O1 Ca1 Si1 32.1(3) . . ?
O4 Ca1 Si1 72.65(15) 4_664 . ?
O4 Ca1 Si1 72.65(15) 5_564 . ?
B1 Ca1 Si1 79.68(17) 4_664 . ?
B1 Ca1 Si1 79.68(17) 5_564 . ?
O1 Ca2 O2 79.31(14) 1_556 12_665 ?
O1 Ca2 O2 79.31(14) 1_556 6 ?
O2 Ca2 O2 52.53(18) 12_665 6 ?
O1 Ca2 O2 79.31(14) 1_556 5_565 ?
O2 Ca2 O2 65.18(19) 12_665 5_565 ?
O2 Ca2 O2 116.64(8) 6 5_565 ?
O1 Ca2 O2 79.31(14) 1_556 11_565 ?
O2 Ca2 O2 116.64(8) 12_665 11_565 ?
O2 Ca2 O2 65.18(19) 6 11_565 ?
O2 Ca2 O2 157.7(3) 5_565 11_565 ?
O1 Ca2 O2 79.31(14) 1_556 10 ?
O2 Ca2 O2 116.64(8) 12_665 10 ?
O2 Ca2 O2 157.7(3) 6 10 ?
O2 Ca2 O2 52.53(18) 5_565 10 ?
O2 Ca2 O2 116.64(8) 11_565 10 ?
O1 Ca2 O2 79.31(14) 1_556 4_665 ?
O2 Ca2 O2 157.7(3) 12_665 4_665 ?
O2 Ca2 O2 116.64(8) 6 4_665 ?
O2 Ca2 O2 116.64(8) 5_565 4_665 ?
O2 Ca2 O2 52.53(18) 11_565 4_665 ?
O2 Ca2 O2 65.18(19) 10 4_665 ?
O1 Ca2 O3 145.53(13) 1_556 2_665 ?
O2 Ca2 O3 96.98(12) 12_665 2_665 ?
O2 Ca2 O3 71.80(15) 6 2_665 ?
O2 Ca2 O3 130.50(19) 5_565 2_665 ?
O2 Ca2 O3 71.80(15) 11_565 2_665 ?
O2 Ca2 O3 130.50(18) 10 2_665 ?
O2 Ca2 O3 96.98(12) 4_665 2_665 ?
O1 Ca2 O3 145.53(13) 1_556 . ?
O2 Ca2 O3 71.80(15) 12_665 . ?
O2 Ca2 O3 96.98(12) 6 . ?
O2 Ca2 O3 71.80(15) 5_565 . ?
O2 Ca2 O3 130.50(19) 11_565 . ?
O2 Ca2 O3 96.98(12) 10 . ?
O2 Ca2 O3 130.50(18) 4_665 . ?
O3 Ca2 O3 58.7(2) 2_665 . ?
O1 Ca2 O3 145.53(13) 1_556 3_565 ?
O2 Ca2 O3 130.50(19) 12_665 3_565 ?
O2 Ca2 O3 130.50(19) 6 3_565 ?
O2 Ca2 O3 96.98(12) 5_565 3_565 ?
O2 Ca2 O3 96.98(12) 11_565 3_565 ?
O2 Ca2 O3 71.80(15) 10 3_565 ?
O2 Ca2 O3 71.80(15) 4_665 3_565 ?
O3 Ca2 O3 58.7(2) 2_665 3_565 ?
O3 Ca2 O3 58.7(2) . 3_565 ?
O1 Ca2 Si1 180.000(4) 1_556 . ?
O2 Ca2 Si1 100.69(14) 12_665 . ?
O2 Ca2 Si1 100.69(14) 6 . ?
O2 Ca2 Si1 100.69(14) 5_565 . ?
O2 Ca2 Si1 100.69(14) 11_565 . ?
O2 Ca2 Si1 100.69(14) 10 . ?
O2 Ca2 Si1 100.69(14) 4_665 . ?
O3 Ca2 Si1 34.47(13) 2_665 . ?
O3 Ca2 Si1 34.47(13) . . ?
O3 Ca2 Si1 34.47(13) 3_565 . ?
O1 Ca2 B1 66.2(2) 1_556 6 ?
O2 Ca2 B1 28.64(13) 12_665 6 ?
O2 Ca2 B1 28.64(12) 6 6 ?
O2 Ca2 B1 88.62(12) 5_565 6 ?
O2 Ca2 B1 88.62(12) 11_565 6 ?
O2 Ca2 B1 132.6(2) 10 6 ?
O2 Ca2 B1 132.6(2) 4_665 6 ?
O3 Ca2 B1 94.2(2) 2_665 6 ?
O3 Ca2 B1 94.2(2) . 6 ?
O3 Ca2 B1 148.3(3) 3_565 6 ?
Si1 Ca2 B1 113.8(2) . 6 ?
O1 Si1 O3 112.6(3) . . ?
O1 Si1 O3 112.6(3) . 2_665 ?
O3 Si1 O3 106.1(3) . 2_665 ?
O1 Si1 O3 112.6(3) . 3_565 ?
O3 Si1 O3 106.1(3) . 3_565 ?
O3 Si1 O3 106.1(3) 2_665 3_565 ?
O1 Si1 Ca2 180.000(2) . . ?
O3 Si1 Ca2 67.4(3) . . ?
O3 Si1 Ca2 67.4(3) 2_665 . ?
O3 Si1 Ca2 67.4(3) 3_565 . ?
O1 Si1 Ca1 61.19(12) . 3_565 ?
O3 Si1 Ca1 126.14(9) . 3_565 ?
O3 Si1 Ca1 51.4(2) 2_665 3_565 ?
O3 Si1 Ca1 126.14(9) 3_565 3_565 ?
Ca2 Si1 Ca1 118.81(12) . 3_565 ?
O1 Si1 Ca1 61.19(12) . 2_665 ?
O3 Si1 Ca1 51.4(2) . 2_665 ?
O3 Si1 Ca1 126.14(9) 2_665 2_665 ?
O3 Si1 Ca1 126.14(9) 3_565 2_665 ?
Ca2 Si1 Ca1 118.81(12) . 2_665 ?
Ca1 Si1 Ca1 98.72(15) 3_565 2_665 ?
O1 Si1 Ca1 61.19(12) . . ?
O3 Si1 Ca1 126.14(9) . . ?
O3 Si1 Ca1 126.14(9) 2_665 . ?
O3 Si1 Ca1 51.4(2) 3_565 . ?
Ca2 Si1 Ca1 118.81(12) . . ?
Ca1 Si1 Ca1 98.72(15) 3_565 . ?
Ca1 Si1 Ca1 98.72(15) 2_665 . ?
O1 Si1 Ba1 105.28(11) . 3_565 ?
O3 Si1 Ba1 56.87(5) . 3_565 ?
O3 Si1 Ba1 56.87(5) 2_665 3_565 ?
O3 Si1 Ba1 142.1(4) 3_565 3_565 ?
Ca2 Si1 Ba1 74.72(11) . 3_565 ?
Ca1 Si1 Ba1 72.80(2) 3_565 3_565 ?
Ca1 Si1 Ba1 72.80(3) 2_665 3_565 ?
Ca1 Si1 Ba1 166.5(2) . 3_565 ?
O1 Si1 Ba1 105.28(11) . 2_665 ?
O3 Si1 Ba1 56.87(5) . 2_665 ?
O3 Si1 Ba1 142.1(4) 2_665 2_665 ?
O3 Si1 Ba1 56.87(5) 3_565 2_665 ?
Ca2 Si1 Ba1 74.72(11) . 2_665 ?
Ca1 Si1 Ba1 166.5(2) 3_565 2_665 ?
Ca1 Si1 Ba1 72.80(3) 2_665 2_665 ?
Ca1 Si1 Ba1 72.80(3) . 2_665 ?
Ba1 Si1 Ba1 113.32(9) 3_565 2_665 ?
O1 Si1 Ba1 105.28(11) . . ?
O3 Si1 Ba1 142.1(4) . . ?
O3 Si1 Ba1 56.87(5) 2_665 . ?
O3 Si1 Ba1 56.87(5) 3_565 . ?
Ca2 Si1 Ba1 74.72(11) . . ?
Ca1 Si1 Ba1 72.80(3) 3_565 . ?
Ca1 Si1 Ba1 166.5(2) 2_665 . ?
Ca1 Si1 Ba1 72.80(3) . . ?
Ba1 Si1 Ba1 113.32(9) 3_565 . ?
Ba1 Si1 Ba1 113.32(9) 2_665 . ?
O4 B1 O2 120.8(4) . . ?
O4 B1 O2 120.8(4) . 8_655 ?
O2 B1 O2 118.3(9) . 8_655 ?
O4 B1 Ca2 138.1(7) . 4_664 ?
O2 B1 Ca2 68.4(4) . 4_664 ?
O2 B1 Ca2 68.4(4) 8_655 4_664 ?
O4 B1 Ca1 75.7(4) . 4_665 ?
O2 B1 Ca1 58.1(3) . 4_665 ?
O2 B1 Ca1 143.6(6) 8_655 4_665 ?
Ca2 B1 Ca1 78.3(2) 4_664 4_665 ?
O4 B1 Ca1 75.7(4) . 6_655 ?
O2 B1 Ca1 143.6(6) . 6_655 ?
O2 B1 Ca1 58.1(3) 8_655 6_655 ?
Ca2 B1 Ca1 78.3(2) 4_664 6_655 ?
Ca1 B1 Ca1 101.9(3) 4_665 6_655 ?
O4 B1 Ba1 139.9(7) . 4_664 ?
O2 B1 Ba1 66.1(4) . 4_664 ?
O2 B1 Ba1 66.1(4) 8_655 4_664 ?
Ca2 B1 Ba1 82.0(3) 4_664 4_664 ?
Ca1 B1 Ba1 124.20(19) 4_665 4_664 ?
Ca1 B1 Ba1 124.20(19) 6_655 4_664 ?
O4 B1 Ba1 67.4(4) . 2_665 ?
O2 B1 Ba1 64.1(3) . 2_665 ?
O2 B1 Ba1 143.8(6) 8_655 2_665 ?
Ca2 B1 Ba1 131.92(15) 4_664 2_665 ?
Ca1 B1 Ba1 70.97(9) 4_665 2_665 ?
Ca1 B1 Ba1 143.1(4) 6_655 2_665 ?
Ba1 B1 Ba1 85.7(2) 4_664 2_665 ?
O4 B1 Ba1 67.4(4) . 3_665 ?
O2 B1 Ba1 143.8(6) . 3_665 ?
O2 B1 Ba1 64.1(3) 8_655 3_665 ?
Ca2 B1 Ba1 131.92(15) 4_664 3_665 ?
Ca1 B1 Ba1 143.1(4) 4_665 3_665 ?
Ca1 B1 Ba1 70.97(9) 6_655 3_665 ?
Ba1 B1 Ba1 85.7(2) 4_664 3_665 ?
Ba1 B1 Ba1 92.9(2) 2_665 3_665 ?
Ba1 Cl1 Ba1 97.89(12) . 3 ?
Ba1 Cl1 Ba1 97.89(12) . 2 ?
Ba1 Cl1 Ba1 97.89(12) 3 2 ?
Ba1 Cl1 Ba1 175.39(17) . 4_554 ?
Ba1 Cl1 Ba1 85.11(3) 3 4_554 ?
Ba1 Cl1 Ba1 85.11(3) 2 4_554 ?
Ba1 Cl1 Ba1 85.11(3) . 6_554 ?
Ba1 Cl1 Ba1 175.39(17) 3 6_554 ?
Ba1 Cl1 Ba1 85.11(3) 2 6_554 ?
Ba1 Cl1 Ba1 91.68(12) 4_554 6_554 ?
Ba1 Cl1 Ba1 85.11(3) . 5_554 ?
Ba1 Cl1 Ba1 85.11(3) 3 5_554 ?
Ba1 Cl1 Ba1 175.39(17) 2 5_554 ?
Ba1 Cl1 Ba1 91.68(12) 4_554 5_554 ?
Ba1 Cl1 Ba1 91.68(12) 6_554 5_554 ?
Si1 O1 Ca2 180.000(2) . 1_554 ?
Si1 O1 Ca1 86.8(3) . 2_665 ?
Ca2 O1 Ca1 93.2(3) 1_554 2_665 ?
Si1 O1 Ca1 86.8(3) . 3_565 ?
Ca2 O1 Ca1 93.2(3) 1_554 3_565 ?
Ca1 O1 Ca1 119.68(6) 2_665 3_565 ?
Si1 O1 Ca1 86.8(3) . . ?
Ca2 O1 Ca1 93.2(3) 1_554 . ?
Ca1 O1 Ca1 119.68(6) 2_665 . ?
Ca1 O1 Ca1 119.68(6) 3_565 . ?
B1 O2 Ca1 172.6(5) . . ?
B1 O2 Ca1 94.5(5) . 4_665 ?
Ca1 O2 Ca1 90.97(15) . 4_665 ?
B1 O2 Ca2 83.0(4) . 4_664 ?
Ca1 O2 Ca2 92.02(17) . 4_664 ?
Ca1 O2 Ca2 89.92(16) 4_665 4_664 ?
B1 O2 Ba1 88.1(4) . 4_664 ?
Ca1 O2 Ba1 86.43(16) . 4_664 ?
Ca1 O2 Ba1 177.39(19) 4_665 4_664 ?
Ca2 O2 Ba1 90.44(16) 4_664 4_664 ?
B1 O2 Ba1 91.2(4) . 2_665 ?
Ca1 O2 Ba1 94.50(15) . 2_665 ?
Ca1 O2 Ba1 82.75(14) 4_665 2_665 ?
Ca2 O2 Ba1 170.3(2) 4_664 2_665 ?
Ba1 O2 Ba1 97.17(14) 4_664 2_665 ?
Si1 O3 Ca1 96.2(3) . 2_665 ?
Si1 O3 Ca1 169.7(4) . 5_565 ?
Ca1 O3 Ca1 94.2(2) 2_665 5_565 ?
Si1 O3 Ca2 78.2(3) . . ?
Ca1 O3 Ca2 174.3(3) 2_665 . ?
Ca1 O3 Ca2 91.52(19) 5_565 . ?
Si1 O3 Ba1 96.10(11) . 3_565 ?
Ca1 O3 Ba1 93.25(11) 2_665 3_565 ?
Ca1 O3 Ba1 83.30(10) 5_565 3_565 ?
Ca2 O3 Ba1 87.41(11) . 3_565 ?
Si1 O3 Ba1 96.10(11) . 2_665 ?
Ca1 O3 Ba1 93.25(11) 2_665 2_665 ?
Ca1 O3 Ba1 83.30(10) 5_565 2_665 ?
Ca2 O3 Ba1 87.41(11) . 2_665 ?
Ba1 O3 Ba1 165.5(2) 3_565 2_665 ?
B1 O4 Ba1 162.7(7) . 4_665 ?
B1 O4 Ca1 78.4(3) . 4_665 ?
Ba1 O4 Ca1 91.0(2) 4_665 4_665 ?
B1 O4 Ca1 78.4(3) . 6_655 ?
Ba1 O4 Ca1 91.0(2) 4_665 6_655 ?
Ca1 O4 Ca1 103.5(3) 4_665 6_655 ?
B1 O4 Ba1 88.8(4) . 2_665 ?
Ba1 O4 Ba1 101.8(2) 4_665 2_665 ?
Ca1 O4 Ba1 75.09(4) 4_665 2_665 ?
Ca1 O4 Ba1 167.1(3) 6_655 2_665 ?
B1 O4 Ba1 88.8(4) . 3_665 ?
Ba1 O4 Ba1 101.8(2) 4_665 3_665 ?
Ca1 O4 Ba1 167.1(3) 4_665 3_665 ?
Ca1 O4 Ba1 75.09(4) 6_655 3_665 ?
Ba1 O4 Ba1 103.3(3) 2_665 3_665 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.64
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.631
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.132
