# Supplementary Information (SI) for Chemical Communications.
# 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. 
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data_1111112121
_database_code_depnum_ccdc_archive 'CCDC 2390290'
loop_
_audit_author_name
_audit_author_address
'Ziting Yan'
;UCAS
China
;
_audit_update_record             
;
2024-10-11 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;
_audit_creation_date             2024-10-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al2 B8 Ca3 O18'
_chemical_formula_sum            'Al2 B8 Ca3 O18'
_chemical_formula_weight         548.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 '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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.146(3)
_cell_length_b                   8.067(2)
_cell_length_c                   18.527(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.903(10)
_cell_angle_gamma                90
_cell_volume                     1366.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    922
_cell_measurement_temperature    297.0
_cell_measurement_theta_max      22.44
_cell_measurement_theta_min      3.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5574
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1487 before and 0.0766 after correction.
The Ratio of minimum to maximum transmission is 0.7476.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.666
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.073
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9230
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.468
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1681
_reflns_number_total             2405
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.0070(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0647
_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)+(0.0512P)²+12.1218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1707
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_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 0.15528(16) 0.45985(19) 0.24957(8) 0.0176(4) Uani 1 1 d . . . . .
Ca2 Ca 0.500000 0.500000 0.500000 0.0243(6) Uani 1 2 d S . P . .
Ca3 Ca 0.000000 0.000000 0.500000 0.0417(8) Uani 1 2 d S . P . .
Ca4 Ca -0.09226(16) 1.0114(2) 0.24090(9) 0.0199(4) Uani 1 1 d . . . . .
Al1 Al 0.3590(2) 0.1726(3) 0.61994(13) 0.0188(6) Uani 1 1 d . . . . .
Al2 Al 0.1278(2) 0.6892(3) 0.63751(13) 0.0185(6) Uani 1 1 d . . . . .
O1 O 0.5460(5) -0.0042(6) 0.3425(3) 0.0207(12) Uani 1 1 d . . . . .
O2 O 0.7568(6) 0.1571(7) 0.3256(3) 0.0222(12) Uani 1 1 d . . . . .
O3 O 0.5335(5) 0.2917(6) 0.3372(3) 0.0197(12) Uani 1 1 d . . . . .
O4 O 0.2861(5) 0.1913(6) 0.3200(3) 0.0178(12) Uani 1 1 d . . . . .
O5 O 0.3328(5) 0.4763(6) 0.3401(3) 0.0185(12) Uani 1 1 d . . . . .
O6 O 0.5198(5) 0.6580(6) 0.3812(3) 0.0208(12) Uani 1 1 d . . . . .
O7 O 0.3803(6) 0.2795(7) 0.4386(3) 0.0216(12) Uani 1 1 d . . . . .
O8 O 0.2705(6) 0.1353(7) 0.5374(3) 0.0253(13) Uani 1 1 d . . . . .
O9 O 0.1512(5) 0.1416(7) 0.4262(3) 0.0193(12) Uani 1 1 d . . . . .
O10 O 0.0314(5) 0.2522(6) 0.3193(3) 0.0190(12) Uani 1 1 d . . . . .
O11 O 0.2823(5) 0.7623(6) 0.3369(3) 0.0187(12) Uani 1 1 d . . . . .
O12 O 0.0310(5) 0.6785(6) 0.3161(3) 0.0204(12) Uani 1 1 d . . . . .
O13 O -0.1776(6) 0.5054(7) 0.3296(3) 0.0224(13) Uani 1 1 d . . . . .
O14 O -0.2103(5) 0.7941(7) 0.3224(3) 0.0218(12) Uani 1 1 d . . . . .
O15 O 0.1038(5) 0.9714(6) 0.3204(3) 0.0167(11) Uani 1 1 d . . . . .
O16 O 0.0987(6) 0.7990(7) 0.4280(3) 0.0213(12) Uani 1 1 d . . . . .
O17 O 0.1395(6) 0.7116(7) 0.5456(3) 0.0257(13) Uani 1 1 d . . . . .
O18 O 0.3041(6) 0.6266(7) 0.4535(3) 0.0236(13) Uani 1 1 d . . . . .
B1 B 0.6100(9) 0.1446(11) 0.3360(5) 0.0177(18) Uani 1 1 d . . . . .
B2 B 0.3769(9) 0.3085(11) 0.3594(5) 0.0155(17) Uani 1 1 d . . . . .
B3 B 0.1449(9) 0.1426(11) 0.3480(5) 0.0176(19) Uani 1 1 d . . . . .
B4 B 0.3597(9) 0.6348(10) 0.3759(5) 0.0169(18) Uani 1 1 d . . . . .
B5 B 0.2707(9) 0.1849(11) 0.4684(5) 0.0177(18) Uani 1 1 d . . . . .
B6 B 0.1816(9) 0.7074(12) 0.4764(5) 0.021(2) Uani 1 1 d . . . . .
B7 B 0.1329(9) 0.8059(10) 0.3508(5) 0.0169(18) Uani 1 1 d . . . . .
B8 B -0.1156(10) 0.6602(11) 0.3253(5) 0.0197(19) 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 O1 2.506(5) 2 ?
Ca1 O4 2.336(5) 2 ?
Ca1 O4 2.789(5) . ?
Ca1 O5 2.320(5) . ?
Ca1 O10 2.409(5) . ?
Ca1 O11 2.336(5) 2_545 ?
Ca1 O12 2.443(5) . ?
Ca1 O15 2.576(5) 2_545 ?
Ca1 B2 3.100(9) . ?
Ca1 B3 2.981(9) 2 ?
Ca1 B3 3.145(9) . ?
Ca1 B7 2.978(9) 2_545 ?
Ca2 Al1 3.697(2) . ?
Ca2 Al1 3.697(2) 3_666 ?
Ca2 O6 2.552(5) . ?
Ca2 O6 2.552(5) 3_666 ?
Ca2 O7 2.370(5) . ?
Ca2 O7 2.370(5) 3_666 ?
Ca2 O18 2.225(5) 3_666 ?
Ca2 O18 2.225(5) . ?
Ca2 B2 3.217(8) . ?
Ca2 B2 3.217(8) 3_666 ?
Ca2 B4 2.833(9) . ?
Ca2 B4 2.833(9) 3_666 ?
Ca3 O8 2.782(5) 3_556 ?
Ca3 O8 2.782(5) . ?
Ca3 O9 2.269(5) 3_556 ?
Ca3 O9 2.269(5) . ?
Ca3 O16 2.294(5) 1_545 ?
Ca3 O16 2.294(5) 3_566 ?
Ca3 O17 2.778(6) 1_545 ?
Ca3 O17 2.778(6) 3_566 ?
Ca3 B5 2.957(9) 3_556 ?
Ca3 B5 2.957(9) . ?
Ca3 B6 2.923(9) 1_545 ?
Ca3 B6 2.923(9) 3_566 ?
Ca4 O2 2.412(6) 1_465 ?
Ca4 O3 2.356(5) 2 ?
Ca4 O5 2.842(6) 2 ?
Ca4 O6 2.647(6) 2 ?
Ca4 O10 2.667(5) 1_565 ?
Ca4 O13 2.461(5) 2_455 ?
Ca4 O14 2.563(6) . ?
Ca4 O14 3.125(6) 2_455 ?
Ca4 O15 2.325(5) . ?
Ca4 B2 3.182(8) 2 ?
Ca4 B3 3.103(8) 1_565 ?
Ca4 B8 3.160(9) 2_455 ?
Al1 O1 1.751(5) 3_656 ?
Al1 O6 1.760(6) 3_666 ?
Al1 O8 1.745(6) . ?
Al1 O14 1.764(6) 3_566 ?
Al2 O2 1.759(6) 3_666 ?
Al2 O10 1.739(5) 3_566 ?
Al2 O13 1.741(6) 3_566 ?
Al2 O17 1.718(6) . ?
O1 B1 1.342(10) . ?
O2 B1 1.363(10) . ?
O3 B1 1.378(10) . ?
O3 B2 1.502(10) . ?
O4 B2 1.448(9) . ?
O4 B3 1.453(10) . ?
O5 B2 1.456(10) . ?
O5 B4 1.459(9) . ?
O6 B4 1.478(9) . ?
O7 B2 1.487(10) . ?
O7 B5 1.382(10) . ?
O8 B5 1.339(10) . ?
O9 B3 1.448(10) . ?
O9 B5 1.379(10) . ?
O10 B3 1.458(9) . ?
O11 B4 1.437(10) . ?
O11 B7 1.438(10) . ?
O12 B7 1.522(10) . ?
O12 B8 1.363(10) . ?
O13 B8 1.375(11) . ?
O14 B8 1.385(10) . ?
O15 B3 1.518(10) 1_565 ?
O15 B7 1.472(9) . ?
O16 B6 1.380(10) . ?
O16 B7 1.470(10) . ?
O17 B6 1.344(10) . ?
O18 B4 1.534(10) . ?
O18 B6 1.370(10) . ?

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 Ca1 O4 135.50(17) 2 . ?
O1 Ca1 O15 106.17(17) 2 2_545 ?
O1 Ca1 B2 163.3(2) 2 . ?
O1 Ca1 B3 117.4(2) 2 . ?
O1 Ca1 B3 88.9(2) 2 2 ?
O1 Ca1 B7 95.8(2) 2 2_545 ?
O4 Ca1 O1 72.82(17) 2 2 ?
O4 Ca1 O4 141.13(8) 2 . ?
O4 Ca1 O10 164.92(18) 2 . ?
O4 Ca1 O11 96.10(19) 2 2_545 ?
O4 Ca1 O12 79.29(19) 2 . ?
O4 Ca1 O15 59.19(17) 2 2_545 ?
O4 Ca1 B2 27.84(18) . . ?
O4 Ca1 B2 121.6(2) 2 . ?
O4 Ca1 B3 28.6(2) 2 2 ?
O4 Ca1 B3 168.4(2) 2 . ?
O4 Ca1 B3 113.9(2) . 2 ?
O4 Ca1 B3 27.52(18) . . ?
O4 Ca1 B7 80.3(2) 2 2_545 ?
O4 Ca1 B7 71.9(2) . 2_545 ?
O5 Ca1 O1 169.58(19) . 2 ?
O5 Ca1 O4 100.90(18) . 2 ?
O5 Ca1 O4 54.27(16) . . ?
O5 Ca1 O10 88.97(18) . . ?
O5 Ca1 O11 111.02(18) . 2_545 ?
O5 Ca1 O12 85.39(18) . . ?
O5 Ca1 O15 76.53(18) . 2_545 ?
O5 Ca1 B2 26.49(19) . . ?
O5 Ca1 B3 69.8(2) . . ?
O5 Ca1 B3 88.9(2) . 2 ?
O5 Ca1 B7 91.2(2) . 2_545 ?
O10 Ca1 O1 95.66(18) . 2 ?
O10 Ca1 O4 53.91(16) . . ?
O10 Ca1 O12 90.28(18) . . ?
O10 Ca1 O15 135.09(17) . 2_545 ?
O10 Ca1 B2 71.5(2) . . ?
O10 Ca1 B3 165.2(2) . 2 ?
O10 Ca1 B3 26.43(19) . . ?
O10 Ca1 B7 111.1(2) . 2_545 ?
O11 Ca1 O1 78.31(18) 2_545 2 ?
O11 Ca1 O4 71.53(17) 2_545 . ?
O11 Ca1 O10 90.88(19) 2_545 . ?
O11 Ca1 O12 163.56(18) 2_545 . ?
O11 Ca1 O15 57.28(17) 2_545 2_545 ?
O11 Ca1 B2 91.0(2) 2_545 . ?
O11 Ca1 B3 76.3(2) 2_545 2 ?
O11 Ca1 B3 81.5(2) 2_545 . ?
O11 Ca1 B7 28.24(19) 2_545 2_545 ?
O12 Ca1 O1 85.26(18) . 2 ?
O12 Ca1 O4 121.62(17) . . ?
O12 Ca1 O15 129.52(17) . 2_545 ?
O12 Ca1 B2 104.9(2) . . ?
O12 Ca1 B3 106.0(2) . . ?
O12 Ca1 B3 104.1(2) . 2 ?
O12 Ca1 B7 158.3(2) . 2_545 ?
O15 Ca1 O4 84.23(16) 2_545 . ?
O15 Ca1 B2 77.80(19) 2_545 . ?
O15 Ca1 B3 30.61(19) 2_545 2 ?
O15 Ca1 B3 110.8(2) 2_545 . ?
O15 Ca1 B7 29.62(19) 2_545 2_545 ?
B2 Ca1 B3 47.5(2) . . ?
B3 Ca1 B2 101.1(2) 2 . ?
B3 Ca1 B3 141.13(18) 2 . ?
B7 Ca1 B2 79.6(2) 2_545 . ?
B7 Ca1 B3 54.3(2) 2_545 2 ?
B7 Ca1 B3 92.8(2) 2_545 . ?
Al1 Ca2 Al1 180.00(5) . 3_666 ?
O6 Ca2 Al1 25.14(12) 3_666 . ?
O6 Ca2 Al1 154.86(12) . . ?
O6 Ca2 Al1 154.86(12) 3_666 3_666 ?
O6 Ca2 Al1 25.14(12) . 3_666 ?
O6 Ca2 O6 180.0 3_666 . ?
O6 Ca2 B2 64.54(19) . . ?
O6 Ca2 B2 64.54(19) 3_666 3_666 ?
O6 Ca2 B2 115.5(2) 3_666 . ?
O6 Ca2 B2 115.5(2) . 3_666 ?
O6 Ca2 B4 148.7(2) 3_666 . ?
O6 Ca2 B4 31.3(2) 3_666 3_666 ?
O6 Ca2 B4 31.3(2) . . ?
O6 Ca2 B4 148.7(2) . 3_666 ?
O7 Ca2 Al1 65.75(13) 3_666 3_666 ?
O7 Ca2 Al1 114.25(13) . 3_666 ?
O7 Ca2 Al1 114.25(13) 3_666 . ?
O7 Ca2 Al1 65.75(13) . . ?
O7 Ca2 O6 89.97(18) . . ?
O7 Ca2 O6 90.03(18) 3_666 . ?
O7 Ca2 O6 89.97(18) 3_666 3_666 ?
O7 Ca2 O6 90.03(18) . 3_666 ?
O7 Ca2 O7 180.0 . 3_666 ?
O7 Ca2 B2 154.4(2) 3_666 . ?
O7 Ca2 B2 25.6(2) 3_666 3_666 ?
O7 Ca2 B2 154.4(2) . 3_666 ?
O7 Ca2 B2 25.6(2) . . ?
O7 Ca2 B4 107.5(2) . 3_666 ?
O7 Ca2 B4 72.5(2) 3_666 3_666 ?
O7 Ca2 B4 107.5(2) 3_666 . ?
O7 Ca2 B4 72.5(2) . . ?
O18 Ca2 Al1 74.07(15) . 3_666 ?
O18 Ca2 Al1 105.93(15) 3_666 3_666 ?
O18 Ca2 Al1 74.07(15) 3_666 . ?
O18 Ca2 Al1 105.93(15) . . ?
O18 Ca2 O6 119.74(18) 3_666 . ?
O18 Ca2 O6 60.27(18) 3_666 3_666 ?
O18 Ca2 O6 119.74(18) . 3_666 ?
O18 Ca2 O6 60.26(18) . . ?
O18 Ca2 O7 78.19(19) 3_666 3_666 ?
O18 Ca2 O7 101.81(19) . 3_666 ?
O18 Ca2 O7 101.81(19) 3_666 . ?
O18 Ca2 O7 78.19(19) . . ?
O18 Ca2 O18 180.0 3_666 . ?
O18 Ca2 B2 111.3(2) 3_666 . ?
O18 Ca2 B2 68.7(2) . . ?
O18 Ca2 B2 111.3(2) . 3_666 ?
O18 Ca2 B2 68.7(2) 3_666 3_666 ?
O18 Ca2 B4 147.4(2) 3_666 . ?
O18 Ca2 B4 32.6(2) 3_666 3_666 ?
O18 Ca2 B4 32.6(2) . . ?
O18 Ca2 B4 147.4(2) . 3_666 ?
B2 Ca2 Al1 91.31(16) . . ?
B2 Ca2 Al1 88.69(16) . 3_666 ?
B2 Ca2 Al1 88.69(16) 3_666 . ?
B2 Ca2 Al1 91.31(16) 3_666 3_666 ?
B2 Ca2 B2 180.0 3_666 . ?
B4 Ca2 Al1 52.81(18) . 3_666 ?
B4 Ca2 Al1 127.19(18) . . ?
B4 Ca2 Al1 127.19(18) 3_666 3_666 ?
B4 Ca2 Al1 52.81(18) 3_666 . ?
B4 Ca2 B2 51.6(2) 3_666 3_666 ?
B4 Ca2 B2 128.4(2) 3_666 . ?
B4 Ca2 B2 128.4(2) . 3_666 ?
B4 Ca2 B2 51.6(2) . . ?
B4 Ca2 B4 180.0 . 3_666 ?
O8 Ca3 O8 180.0 3_556 . ?
O8 Ca3 B5 26.8(2) . . ?
O8 Ca3 B5 153.2(2) 3_556 . ?
O8 Ca3 B5 153.2(2) . 3_556 ?
O8 Ca3 B5 26.8(2) 3_556 3_556 ?
O8 Ca3 B6 81.3(2) 3_556 3_566 ?
O8 Ca3 B6 81.3(2) . 1_545 ?
O8 Ca3 B6 98.7(2) . 3_566 ?
O8 Ca3 B6 98.7(2) 3_556 1_545 ?
O9 Ca3 O8 53.44(16) . . ?
O9 Ca3 O8 126.56(16) . 3_556 ?
O9 Ca3 O8 126.56(16) 3_556 . ?
O9 Ca3 O8 53.44(16) 3_556 3_556 ?
O9 Ca3 O9 180.0 . 3_556 ?
O9 Ca3 O16 104.11(19) 3_556 1_545 ?
O9 Ca3 O16 75.89(19) . 1_545 ?
O9 Ca3 O16 75.89(19) 3_556 3_566 ?
O9 Ca3 O16 104.11(19) . 3_566 ?
O9 Ca3 O17 71.13(17) 3_556 1_545 ?
O9 Ca3 O17 108.87(17) 3_556 3_566 ?
O9 Ca3 O17 71.13(17) . 3_566 ?
O9 Ca3 O17 108.87(17) . 1_545 ?
O9 Ca3 B5 26.7(2) . . ?
O9 Ca3 B5 26.7(2) 3_556 3_556 ?
O9 Ca3 B5 153.3(2) . 3_556 ?
O9 Ca3 B5 153.3(2) 3_556 . ?
O9 Ca3 B6 92.1(2) 3_556 1_545 ?
O9 Ca3 B6 92.1(2) . 3_566 ?
O9 Ca3 B6 87.9(2) 3_556 3_566 ?
O9 Ca3 B6 87.9(2) . 1_545 ?
O16 Ca3 O8 93.76(18) 1_545 . ?
O16 Ca3 O8 86.24(18) 3_566 . ?
O16 Ca3 O8 93.76(18) 3_566 3_556 ?
O16 Ca3 O8 86.24(18) 1_545 3_556 ?
O16 Ca3 O16 180.0(2) 3_566 1_545 ?
O16 Ca3 O17 53.27(17) 3_566 3_566 ?
O16 Ca3 O17 126.73(17) 1_545 3_566 ?
O16 Ca3 O17 126.73(17) 3_566 1_545 ?
O16 Ca3 O17 53.27(17) 1_545 1_545 ?
O16 Ca3 B5 84.4(2) 3_566 3_556 ?
O16 Ca3 B5 95.6(2) 1_545 3_556 ?
O16 Ca3 B5 95.6(2) 3_566 . ?
O16 Ca3 B5 84.4(2) 1_545 . ?
O16 Ca3 B6 27.4(2) 3_566 3_566 ?
O16 Ca3 B6 27.4(2) 1_545 1_545 ?
O16 Ca3 B6 152.6(2) 3_566 1_545 ?
O16 Ca3 B6 152.6(2) 1_545 3_566 ?
O17 Ca3 O8 81.40(16) 1_545 . ?
O17 Ca3 O8 81.40(16) 3_566 3_556 ?
O17 Ca3 O8 98.60(16) 3_566 . ?
O17 Ca3 O8 98.60(16) 1_545 3_556 ?
O17 Ca3 O17 180.0(2) 3_566 1_545 ?
O17 Ca3 B5 84.2(2) 1_545 3_556 ?
O17 Ca3 B5 84.2(2) 3_566 . ?
O17 Ca3 B5 95.8(2) 3_566 3_556 ?
O17 Ca3 B5 95.8(2) 1_545 . ?
O17 Ca3 B6 27.1(2) 3_566 3_566 ?
O17 Ca3 B6 152.9(2) 3_566 1_545 ?
O17 Ca3 B6 152.9(2) 1_545 3_566 ?
O17 Ca3 B6 27.1(2) 1_545 1_545 ?
B5 Ca3 B5 180.0 . 3_556 ?
B6 Ca3 B5 84.2(2) 1_545 . ?
B6 Ca3 B5 84.2(2) 3_566 3_556 ?
B6 Ca3 B5 95.8(2) 1_545 3_556 ?
B6 Ca3 B5 95.8(2) 3_566 . ?
B6 Ca3 B6 180.0(4) 3_566 1_545 ?
O2 Ca4 O5 152.05(18) 1_465 2 ?
O2 Ca4 O6 119.50(19) 1_465 2 ?
O2 Ca4 O10 62.16(17) 1_465 1_565 ?
O2 Ca4 O13 82.05(18) 1_465 2_455 ?
O2 Ca4 O14 63.60(16) 1_465 2_455 ?
O2 Ca4 O14 72.51(19) 1_465 . ?
O2 Ca4 B2 175.1(2) 1_465 2 ?
O2 Ca4 B3 79.6(2) 1_465 1_565 ?
O2 Ca4 B8 65.1(2) 1_465 2_455 ?
O3 Ca4 O2 154.79(19) 2 1_465 ?
O3 Ca4 O5 53.14(16) 2 2 ?
O3 Ca4 O6 75.42(18) 2 2 ?
O3 Ca4 O10 141.60(17) 2 1_565 ?
O3 Ca4 O13 81.97(18) 2 2_455 ?
O3 Ca4 O14 87.08(19) 2 . ?
O3 Ca4 O14 117.04(17) 2 2_455 ?
O3 Ca4 B2 26.5(2) 2 2 ?
O3 Ca4 B3 119.0(2) 2 1_565 ?
O3 Ca4 B8 104.3(2) 2 2_455 ?
O5 Ca4 O14 110.92(15) 2 2_455 ?
O5 Ca4 B2 27.22(18) 2 2 ?
O5 Ca4 B3 77.9(2) 2 1_565 ?
O5 Ca4 B8 122.7(2) 2 2_455 ?
O6 Ca4 O5 50.98(15) 2 2 ?
O6 Ca4 O10 91.74(16) 2 1_565 ?
O6 Ca4 O14 60.30(15) 2 2_455 ?
O6 Ca4 B2 64.20(19) 2 2 ?
O6 Ca4 B3 102.3(2) 2 1_565 ?
O6 Ca4 B8 73.7(2) 2 2_455 ?
O10 Ca4 O5 90.54(15) 1_565 2 ?
O10 Ca4 O14 84.86(15) 1_565 2_455 ?
O10 Ca4 B2 115.6(2) 1_565 2 ?
O10 Ca4 B3 27.99(19) 1_565 1_565 ?
O10 Ca4 B8 106.5(2) 1_565 2_455 ?
O13 Ca4 O5 115.60(18) 2_455 2 ?
O13 Ca4 O6 77.21(17) 2_455 2 ?
O13 Ca4 O10 130.98(18) 2_455 1_565 ?
O13 Ca4 O14 48.00(16) 2_455 2_455 ?
O13 Ca4 O14 86.23(18) 2_455 . ?
O13 Ca4 B2 102.2(2) 2_455 2 ?
O13 Ca4 B3 158.4(2) 2_455 1_565 ?
O13 Ca4 B8 24.5(2) 2_455 2_455 ?
O14 Ca4 O5 127.28(17) . 2 ?
O14 Ca4 O6 157.30(17) . 2 ?
O14 Ca4 O10 110.91(17) . 1_565 ?
O14 Ca4 O14 118.27(9) . 2_455 ?
O14 Ca4 B2 121.04(19) 2_455 2 ?
O14 Ca4 B2 105.2(2) . 2 ?
O14 Ca4 B3 98.8(2) . 1_565 ?
O14 Ca4 B8 25.45(19) 2_455 2_455 ?
O14 Ca4 B8 97.3(2) . 2_455 ?
O15 Ca4 O2 95.68(18) . 1_465 ?
O15 Ca4 O3 95.94(18) . 2 ?
O15 Ca4 O5 71.25(17) . 2 ?
O15 Ca4 O6 113.73(18) . 2 ?
O15 Ca4 O10 55.93(17) . 1_565 ?
O15 Ca4 O13 168.1(2) . 2_455 ?
O15 Ca4 O14 140.74(17) . 2_455 ?
O15 Ca4 O14 81.94(18) . . ?
O15 Ca4 B2 79.6(2) . 2 ?
O15 Ca4 B3 28.1(2) . 1_565 ?
O15 Ca4 B8 159.7(2) . 2_455 ?
B3 Ca4 O14 112.66(19) 1_565 2_455 ?
B3 Ca4 B2 96.7(2) 1_565 2 ?
B3 Ca4 B8 134.2(2) 1_565 2_455 ?
B8 Ca4 B2 119.7(2) 2_455 2 ?
Ca4 Al1 Ca2 79.53(6) 4_676 . ?
O1 Al1 Ca2 128.1(2) 3_656 . ?
O1 Al1 Ca4 105.0(2) 3_656 4_676 ?
O1 Al1 O6 107.4(3) 3_656 3_666 ?
O1 Al1 O14 105.1(3) 3_656 3_566 ?
O6 Al1 Ca2 38.01(18) 3_666 . ?
O6 Al1 Ca4 49.73(19) 3_666 4_676 ?
O6 Al1 O14 112.4(3) 3_666 3_566 ?
O8 Al1 Ca2 76.0(2) . . ?
O8 Al1 Ca4 139.2(2) . 4_676 ?
O8 Al1 O1 115.8(3) . 3_656 ?
O8 Al1 O6 114.0(3) . 3_666 ?
O8 Al1 O14 101.9(3) . 3_566 ?
O14 Al1 Ca2 122.3(2) 3_566 . ?
O14 Al1 Ca4 65.34(19) 3_566 4_676 ?
Ca4 Al2 Ca1 76.55(6) 3_576 3_566 ?
Ca4 Al2 Ca1 93.08(7) 4_676 3_566 ?
Ca4 Al2 Ca4 92.46(6) 3_576 4_676 ?
O2 Al2 Ca1 116.5(2) 3_666 3_566 ?
O2 Al2 Ca4 71.94(19) 3_666 4_676 ?
O2 Al2 Ca4 44.66(18) 3_666 3_576 ?
O10 Al2 Ca1 36.82(18) 3_566 3_566 ?
O10 Al2 Ca4 118.43(19) 3_566 4_676 ?
O10 Al2 Ca4 53.02(18) 3_566 3_576 ?
O10 Al2 O2 97.5(3) 3_566 3_666 ?
O10 Al2 O13 107.5(3) 3_566 3_566 ?
O13 Al2 Ca1 71.3(2) 3_566 3_566 ?
O13 Al2 Ca4 38.82(18) 3_566 4_676 ?
O13 Al2 Ca4 116.5(2) 3_566 3_576 ?
O13 Al2 O2 110.4(3) 3_566 3_666 ?
O17 Al2 Ca1 132.4(2) . 3_566 ?
O17 Al2 Ca4 127.2(2) . 3_576 ?
O17 Al2 Ca4 121.7(2) . 4_676 ?
O17 Al2 O2 105.3(3) . 3_666 ?
O17 Al2 O10 119.6(3) . 3_566 ?
O17 Al2 O13 114.9(3) . 3_566 ?
Al1 O1 Ca1 122.4(3) 3_656 2_545 ?
B1 O1 Ca1 111.1(5) . 2_545 ?
B1 O1 Al1 121.0(5) . 3_656 ?
Al2 O2 Ca4 104.5(3) 3_666 1_645 ?
B1 O2 Ca4 129.2(5) . 1_645 ?
B1 O2 Al2 125.6(5) . 3_666 ?
B1 O3 Ca4 121.2(5) . 2_545 ?
B1 O3 B2 124.7(6) . . ?
B2 O3 Ca4 109.1(4) . 2_545 ?
Ca1 O4 Ca1 117.58(19) 2_545 . ?
B2 O4 Ca1 88.1(4) . . ?
B2 O4 Ca1 131.7(4) . 2_545 ?
B2 O4 B3 120.2(6) . . ?
B3 O4 Ca1 101.2(4) . 2_545 ?
B3 O4 Ca1 90.0(4) . . ?
Ca1 O5 Ca4 101.82(19) . 2_545 ?
B2 O5 Ca1 108.2(4) . . ?
B2 O5 Ca4 89.5(4) . 2_545 ?
B2 O5 B4 131.2(6) . . ?
B4 O5 Ca1 119.3(4) . . ?
B4 O5 Ca4 90.9(4) . 2_545 ?
Ca2 O6 Ca4 122.4(2) . 2_545 ?
Al1 O6 Ca2 116.8(3) 3_666 . ?
Al1 O6 Ca4 99.8(2) 3_666 2_545 ?
B4 O6 Ca2 84.9(4) . . ?
B4 O6 Ca4 98.5(4) . 2_545 ?
B4 O6 Al1 136.1(5) . 3_666 ?
B2 O7 Ca2 111.0(4) . . ?
B5 O7 Ca2 123.7(5) . . ?
B5 O7 B2 118.5(6) . . ?
Al1 O8 Ca3 133.2(3) . . ?
B5 O8 Ca3 83.9(4) . . ?
B5 O8 Al1 141.0(5) . . ?
B3 O9 Ca3 126.2(4) . . ?
B5 O9 Ca3 105.7(5) . . ?
B5 O9 B3 125.8(6) . . ?
Ca1 O10 Ca4 114.4(2) . 1_545 ?
Al2 O10 Ca1 117.5(3) 3_566 . ?
Al2 O10 Ca4 95.6(2) 3_566 1_545 ?
B3 O10 Ca1 106.2(4) . . ?
B3 O10 Ca4 92.9(4) . 1_545 ?
B3 O10 Al2 126.4(5) . 3_566 ?
B4 O11 Ca1 135.1(5) . 2 ?
B4 O11 B7 123.2(6) . . ?
B7 O11 Ca1 101.5(4) . 2 ?
B7 O12 Ca1 114.4(4) . . ?
B8 O12 Ca1 116.9(5) . . ?
B8 O12 B7 128.1(6) . . ?
Al2 O13 Ca4 114.8(3) 3_566 2_445 ?
B8 O13 Ca4 107.5(5) . 2_445 ?
B8 O13 Al2 137.2(5) . 3_566 ?
Ca4 O14 Ca4 121.64(19) . 2_445 ?
Al1 O14 Ca4 83.8(2) 3_566 2_445 ?
Al1 O14 Ca4 126.1(3) 3_566 . ?
B8 O14 Ca4 106.7(5) . . ?
B8 O14 Ca4 78.7(4) . 2_445 ?
B8 O14 Al1 125.6(5) . 3_566 ?
Ca4 O15 Ca1 110.1(2) . 2 ?
B3 O15 Ca1 89.6(4) 1_565 2 ?
B3 O15 Ca4 105.8(4) 1_565 . ?
B7 O15 Ca1 90.5(4) . 2 ?
B7 O15 Ca4 120.1(4) . . ?
B7 O15 B3 130.8(6) . 1_565 ?
B6 O16 Ca3 102.5(5) . 1_565 ?
B6 O16 B7 122.0(6) . . ?
B7 O16 Ca3 129.1(4) . 1_565 ?
Al2 O17 Ca3 110.7(3) . 1_565 ?
B6 O17 Ca3 82.4(5) . 1_565 ?
B6 O17 Al2 165.0(5) . . ?
B4 O18 Ca2 96.1(4) . . ?
B6 O18 Ca2 139.1(5) . . ?
B6 O18 B4 123.7(6) . . ?
Ca1 B1 Ca4 99.8(2) 2_545 2_545 ?
O1 B1 Ca1 46.2(3) . 2_545 ?
O1 B1 Ca4 145.6(5) . 2_545 ?
O1 B1 O2 120.7(7) . . ?
O1 B1 O3 123.1(7) . . ?
O2 B1 Ca1 134.1(5) . 2_545 ?
O2 B1 Ca4 85.1(4) . 2_545 ?
O2 B1 O3 116.1(7) . . ?
O3 B1 Ca1 91.5(4) . 2_545 ?
O3 B1 Ca4 37.8(3) . 2_545 ?
Ca1 B2 Ca2 124.0(3) . . ?
Ca1 B2 Ca4 79.5(2) . 2_545 ?
Ca4 B2 Ca2 90.8(2) 2_545 . ?
O3 B2 Ca1 118.2(5) . . ?
O3 B2 Ca2 86.7(4) . . ?
O3 B2 Ca4 44.4(3) . 2_545 ?
O4 B2 Ca1 64.1(4) . . ?
O4 B2 Ca2 155.8(5) . . ?
O4 B2 Ca4 113.4(5) . 2_545 ?
O4 B2 O3 110.2(6) . . ?
O4 B2 O5 109.2(6) . . ?
O4 B2 O7 113.4(6) . . ?
O5 B2 Ca1 45.3(3) . . ?
O5 B2 Ca2 81.0(4) . . ?
O5 B2 Ca4 63.3(4) . 2_545 ?
O5 B2 O3 106.2(6) . . ?
O5 B2 O7 113.0(6) . . ?
O7 B2 Ca1 135.5(5) . . ?
O7 B2 Ca2 43.5(3) . . ?
O7 B2 Ca4 130.9(5) . 2_545 ?
O7 B2 O3 104.5(6) . . ?
Ca1 B3 Ca1 91.5(2) 2_545 . ?
Ca1 B3 Ca4 82.7(2) 2_545 1_545 ?
Ca4 B3 Ca1 86.2(2) 1_545 . ?
O4 B3 Ca1 50.2(3) . 2_545 ?
O4 B3 Ca1 62.5(4) . . ?
O4 B3 Ca4 118.7(5) . 1_545 ?
O4 B3 O10 109.7(6) . . ?
O4 B3 O15 110.0(6) . 1_545 ?
O9 B3 Ca1 126.1(5) . 2_545 ?
O9 B3 Ca1 125.7(5) . . ?
O9 B3 Ca4 130.9(5) . 1_545 ?
O9 B3 O4 109.7(6) . . ?
O9 B3 O10 112.7(6) . . ?
O9 B3 O15 109.8(6) . 1_545 ?
O10 B3 Ca1 121.2(5) . 2_545 ?
O10 B3 Ca1 47.3(3) . . ?
O10 B3 Ca4 59.1(3) . 1_545 ?
O10 B3 O15 104.9(6) . 1_545 ?
O15 B3 Ca1 59.8(4) 1_545 2_545 ?
O15 B3 Ca1 123.7(5) 1_545 . ?
O15 B3 Ca4 46.1(3) 1_545 1_545 ?
Ca2 B4 Ca4 97.5(2) . 2_545 ?
O5 B4 Ca2 95.9(4) . . ?
O5 B4 Ca4 62.1(4) . 2_545 ?
O5 B4 O6 107.5(6) . . ?
O5 B4 O18 109.4(6) . . ?
O6 B4 Ca2 63.8(4) . . ?
O6 B4 Ca4 54.5(3) . 2_545 ?
O6 B4 O18 106.6(6) . . ?
O11 B4 Ca2 153.7(5) . . ?
O11 B4 Ca4 102.1(5) . 2_545 ?
O11 B4 O5 108.7(6) . . ?
O11 B4 O6 115.1(7) . . ?
O11 B4 O18 109.5(6) . . ?
O18 B4 Ca2 51.3(3) . . ?
O18 B4 Ca4 148.2(5) . 2_545 ?
O7 B5 Ca3 166.6(6) . . ?
O8 B5 Ca3 69.3(4) . . ?
O8 B5 O7 123.9(7) . . ?
O8 B5 O9 117.0(7) . . ?
O9 B5 Ca3 47.6(4) . . ?
O9 B5 O7 119.1(7) . . ?
O16 B6 Ca3 50.0(4) . 1_565 ?
O17 B6 Ca3 70.4(4) . 1_565 ?
O17 B6 O16 116.4(7) . . ?
O17 B6 O18 123.8(7) . . ?
O18 B6 Ca3 154.2(6) . 1_565 ?
O18 B6 O16 119.8(7) . . ?
O11 B7 Ca1 50.3(3) . 2 ?
O11 B7 O12 109.7(6) . . ?
O11 B7 O15 108.7(6) . . ?
O11 B7 O16 112.5(6) . . ?
O12 B7 Ca1 114.7(5) . 2 ?
O15 B7 Ca1 59.9(4) . 2 ?
O15 B7 O12 110.2(6) . . ?
O16 B7 Ca1 140.7(5) . 2 ?
O16 B7 O12 104.3(6) . . ?
O16 B7 O15 111.5(6) . . ?
Ca4 B8 Ca4 101.9(2) 2_445 . ?
O12 B8 Ca4 76.9(4) . . ?
O12 B8 Ca4 145.1(6) . 2_445 ?
O12 B8 O13 120.9(7) . . ?
O12 B8 O14 121.8(7) . . ?
O13 B8 Ca4 48.0(4) . 2_445 ?
O13 B8 Ca4 148.4(5) . . ?
O13 B8 O14 116.9(7) . . ?
O14 B8 Ca4 75.9(4) . 2_445 ?
O14 B8 Ca4 49.2(4) . . ?

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 Al2 O17 Ca3 80.6(3) 3_566 . . 1_565 ?
Ca1 Al2 O17 B6 -129(2) 3_566 . . . ?
Ca1 O1 B1 Ca4 10.2(12) 2_545 . . 2_545 ?
Ca1 O1 B1 O2 -123.5(6) 2_545 . . . ?
Ca1 O1 B1 O3 54.4(9) 2_545 . . . ?
Ca1 O4 B2 Ca1 126.2(5) 2_545 . . . ?
Ca1 O4 B2 Ca2 115.8(12) . . . . ?
Ca1 O4 B2 Ca2 -118.0(11) 2_545 . . . ?
Ca1 O4 B2 Ca4 61.7(7) 2_545 . . 2_545 ?
Ca1 O4 B2 Ca4 -64.5(4) . . . 2_545 ?
Ca1 O4 B2 O3 -112.4(5) . . . . ?
Ca1 O4 B2 O3 13.8(9) 2_545 . . . ?
Ca1 O4 B2 O5 130.1(5) 2_545 . . . ?
Ca1 O4 B2 O5 3.9(5) . . . . ?
Ca1 O4 B2 O7 -103.0(7) 2_545 . . . ?
Ca1 O4 B2 O7 130.8(6) . . . . ?
Ca1 O4 B3 Ca1 -118.2(2) 2_545 . . . ?
Ca1 O4 B3 Ca1 118.2(2) . . . 2_545 ?
Ca1 O4 B3 Ca4 68.3(4) . . . 1_545 ?
Ca1 O4 B3 Ca4 -49.9(5) 2_545 . . 1_545 ?
Ca1 O4 B3 O9 -120.8(5) . . . . ?
Ca1 O4 B3 O9 121.1(5) 2_545 . . . ?
Ca1 O4 B3 O10 3.4(6) . . . . ?
Ca1 O4 B3 O10 -114.7(5) 2_545 . . . ?
Ca1 O4 B3 O15 0.2(6) 2_545 . . 1_545 ?
Ca1 O4 B3 O15 118.4(5) . . . 1_545 ?
Ca1 O5 B2 Ca2 -162.2(2) . . . . ?
Ca1 O5 B2 Ca4 102.3(3) . . . 2_545 ?
Ca1 O5 B2 O3 113.9(5) . . . . ?
Ca1 O5 B2 O4 -4.9(7) . . . . ?
Ca1 O5 B2 O7 -132.1(5) . . . . ?
Ca1 O5 B4 Ca2 160.5(3) . . . . ?
Ca1 O5 B4 Ca4 -104.1(4) . . . 2_545 ?
Ca1 O5 B4 O6 -135.2(5) . . . . ?
Ca1 O5 B4 O11 -10.1(8) . . . . ?
Ca1 O5 B4 O18 109.5(5) . . . . ?
Ca1 O10 B3 Ca1 -58.9(5) . . . 2_545 ?
Ca1 O10 B3 Ca4 -116.5(3) . . . 1_545 ?
Ca1 O10 B3 O4 -4.1(7) . . . . ?
Ca1 O10 B3 O9 118.3(5) . . . . ?
Ca1 O10 B3 O15 -122.3(5) . . . 1_545 ?
Ca1 O11 B4 Ca2 103.0(12) 2 . . . ?
Ca1 O11 B4 Ca4 -34.3(7) 2 . . 2_545 ?
Ca1 O11 B4 O5 -98.6(7) 2 . . . ?
Ca1 O11 B4 O6 22.0(10) 2 . . . ?
Ca1 O11 B4 O18 141.9(5) 2 . . . ?
Ca1 O11 B7 O12 106.3(5) 2 . . . ?
Ca1 O11 B7 O15 -14.2(6) 2 . . . ?
Ca1 O11 B7 O16 -138.2(5) 2 . . . ?
Ca1 O12 B7 Ca1 52.8(5) . . . 2 ?
Ca1 O12 B7 O11 -1.5(7) . . . . ?
Ca1 O12 B7 O15 118.1(5) . . . . ?
Ca1 O12 B7 O16 -122.2(5) . . . . ?
Ca1 O12 B8 Ca4 -29.6(11) . . . 2_445 ?
Ca1 O12 B8 Ca4 -121.6(3) . . . . ?
Ca1 O12 B8 O13 30.0(9) . . . . ?
Ca1 O12 B8 O14 -142.4(6) . . . . ?
Ca1 O15 B7 O11 12.6(6) 2 . . . ?
Ca1 O15 B7 O12 -107.6(6) 2 . . . ?
Ca1 O15 B7 O16 137.2(5) 2 . . . ?
Ca2 Al1 O8 Ca3 -150.1(4) . . . . ?
Ca2 Al1 O8 B5 8.0(8) . . . . ?
Ca2 O6 B4 Ca4 -122.1(2) . . . 2_545 ?
Ca2 O6 B4 O5 -88.0(5) . . . . ?
Ca2 O6 B4 O11 150.7(6) . . . . ?
Ca2 O6 B4 O18 29.2(5) . . . . ?
Ca2 O7 B2 Ca1 -94.9(6) . . . . ?
Ca2 O7 B2 Ca4 27.6(7) . . . 2_545 ?
Ca2 O7 B2 O3 68.9(6) . . . . ?
Ca2 O7 B2 O4 -171.1(5) . . . . ?
Ca2 O7 B2 O5 -46.1(7) . . . . ?
Ca2 O7 B5 Ca3 131(2) . . . . ?
Ca2 O7 B5 O8 -39.1(10) . . . . ?
Ca2 O7 B5 O9 139.0(6) . . . . ?
Ca2 O18 B4 Ca4 13.9(9) . . . 2_545 ?
Ca2 O18 B4 O5 81.9(5) . . . . ?
Ca2 O18 B4 O6 -34.1(5) . . . . ?
Ca2 O18 B4 O11 -159.1(5) . . . . ?
Ca2 O18 B6 Ca3 108.0(13) . . . 1_565 ?
Ca2 O18 B6 O16 166.9(5) . . . . ?
Ca2 O18 B6 O17 -9.2(14) . . . . ?
Ca3 O8 B5 O7 177.4(8) . . . . ?
Ca3 O8 B5 O9 -0.7(7) . . . . ?
Ca3 O9 B3 Ca1 -103.7(5) . . . 2_545 ?
Ca3 O9 B3 Ca1 132.1(4) . . . . ?
Ca3 O9 B3 Ca4 11.2(9) . . . 1_545 ?
Ca3 O9 B3 O4 -158.3(4) . . . . ?
Ca3 O9 B3 O10 79.3(7) . . . . ?
Ca3 O9 B3 O15 -37.3(8) . . . 1_545 ?
Ca3 O9 B5 O7 -177.3(6) . . . . ?
Ca3 O9 B5 O8 0.8(8) . . . . ?
Ca3 O16 B6 O17 25.4(8) 1_565 . . . ?
Ca3 O16 B6 O18 -150.9(6) 1_565 . . . ?
Ca3 O16 B7 Ca1 71.7(9) 1_565 . . 2 ?
Ca3 O16 B7 O11 125.8(5) 1_565 . . . ?
Ca3 O16 B7 O12 -115.5(5) 1_565 . . . ?
Ca3 O16 B7 O15 3.4(8) 1_565 . . . ?
Ca3 O17 B6 O16 -20.4(6) 1_565 . . . ?
Ca3 O17 B6 O18 155.7(8) 1_565 . . . ?
Ca4 Al1 O8 Ca3 -95.3(4) 4_676 . . . ?
Ca4 Al1 O8 B5 62.8(10) 4_676 . . . ?
Ca4 Al2 O17 Ca3 -148.80(13) 4_676 . . 1_565 ?
Ca4 Al2 O17 Ca3 -26.7(3) 3_576 . . 1_565 ?
Ca4 Al2 O17 B6 1(2) 4_676 . . . ?
Ca4 Al2 O17 B6 123(2) 3_576 . . . ?
Ca4 O2 B1 Ca1 -8.9(10) 1_645 . . 2_545 ?
Ca4 O2 B1 Ca4 -107.7(5) 1_645 . . 2_545 ?
Ca4 O2 B1 O1 48.0(10) 1_645 . . . ?
Ca4 O2 B1 O3 -130.0(6) 1_645 . . . ?
Ca4 O3 B1 Ca1 -104.1(4) 2_545 . . 2_545 ?
Ca4 O3 B1 O1 -140.0(6) 2_545 . . . ?
Ca4 O3 B1 O2 38.0(9) 2_545 . . . ?
Ca4 O3 B2 Ca1 32.7(5) 2_545 . . . ?
Ca4 O3 B2 Ca2 -94.5(3) 2_545 . . . ?
Ca4 O3 B2 O4 103.3(6) 2_545 . . . ?
Ca4 O3 B2 O5 -14.9(6) 2_545 . . . ?
Ca4 O3 B2 O7 -134.5(4) 2_545 . . . ?
Ca4 O5 B2 Ca1 -102.3(3) 2_545 . . . ?
Ca4 O5 B2 Ca2 95.46(15) 2_545 . . . ?
Ca4 O5 B2 O3 11.6(5) 2_545 . . . ?
Ca4 O5 B2 O4 -107.2(5) 2_545 . . . ?
Ca4 O5 B2 O7 125.6(5) 2_545 . . . ?
Ca4 O5 B4 Ca2 -95.4(2) 2_545 . . . ?
Ca4 O5 B4 O6 -31.1(5) 2_545 . . . ?
Ca4 O5 B4 O11 94.1(6) 2_545 . . . ?
Ca4 O5 B4 O18 -146.4(5) 2_545 . . . ?
Ca4 O6 B4 Ca2 122.1(2) 2_545 . . . ?
Ca4 O6 B4 O5 34.1(6) 2_545 . . . ?
Ca4 O6 B4 O11 -87.2(6) 2_545 . . . ?
Ca4 O6 B4 O18 151.3(4) 2_545 . . . ?
Ca4 O10 B3 Ca1 116.5(3) 1_545 . . . ?
Ca4 O10 B3 Ca1 57.6(5) 1_545 . . 2_545 ?
Ca4 O10 B3 O4 112.3(6) 1_545 . . . ?
Ca4 O10 B3 O9 -125.2(5) 1_545 . . . ?
Ca4 O10 B3 O15 -5.8(5) 1_545 . . 1_545 ?
Ca4 O13 B8 Ca4 -20.6(12) 2_445 . . . ?
Ca4 O13 B8 O12 -138.4(6) 2_445 . . . ?
Ca4 O13 B8 O14 34.3(8) 2_445 . . . ?
Ca4 O14 B8 Ca4 -119.9(2) . . . 2_445 ?
Ca4 O14 B8 Ca4 119.9(2) 2_445 . . . ?
Ca4 O14 B8 O12 27.2(9) . . . . ?
Ca4 O14 B8 O12 147.1(8) 2_445 . . . ?
Ca4 O14 B8 O13 -145.5(6) . . . . ?
Ca4 O14 B8 O13 -25.6(6) 2_445 . . . ?
Ca4 O15 B7 Ca1 113.7(4) . . . 2 ?
Ca4 O15 B7 O11 126.3(5) . . . . ?
Ca4 O15 B7 O12 6.2(8) . . . . ?
Ca4 O15 B7 O16 -109.1(5) . . . . ?
Al1 O1 B1 Ca1 154.3(7) 3_656 . . 2_545 ?
Al1 O1 B1 Ca4 164.5(6) 3_656 . . 2_545 ?
Al1 O1 B1 O2 30.8(10) 3_656 . . . ?
Al1 O1 B1 O3 -151.3(6) 3_656 . . . ?
Al1 O6 B4 Ca2 -124.2(6) 3_666 . . . ?
Al1 O6 B4 Ca4 113.7(7) 3_666 . . 2_545 ?
Al1 O6 B4 O5 147.8(5) 3_666 . . . ?
Al1 O6 B4 O11 26.6(11) 3_666 . . . ?
Al1 O6 B4 O18 -95.0(8) 3_666 . . . ?
Al1 O8 B5 Ca3 -164.1(8) . . . . ?
Al1 O8 B5 O7 13.3(14) . . . . ?
Al1 O8 B5 O9 -164.8(6) . . . . ?
Al1 O14 B8 Ca4 -166.3(7) 3_566 . . . ?
Al1 O14 B8 Ca4 73.8(5) 3_566 . . 2_445 ?
Al1 O14 B8 O12 -139.1(6) 3_566 . . . ?
Al1 O14 B8 O13 48.2(10) 3_566 . . . ?
Al2 O2 B1 Ca1 160.0(4) 3_666 . . 2_545 ?
Al2 O2 B1 Ca4 61.1(5) 3_666 . . 2_545 ?
Al2 O2 B1 O1 -143.1(6) 3_666 . . . ?
Al2 O2 B1 O3 38.9(10) 3_666 . . . ?
Al2 O10 B3 Ca1 156.7(3) 3_566 . . 2_545 ?
Al2 O10 B3 Ca1 -144.4(6) 3_566 . . . ?
Al2 O10 B3 Ca4 99.1(5) 3_566 . . 1_545 ?
Al2 O10 B3 O4 -148.6(5) 3_566 . . . ?
Al2 O10 B3 O9 -26.1(9) 3_566 . . . ?
Al2 O10 B3 O15 93.3(7) 3_566 . . 1_545 ?
Al2 O13 B8 Ca4 151.1(7) 3_566 . . . ?
Al2 O13 B8 Ca4 171.7(9) 3_566 . . 2_445 ?
Al2 O13 B8 O12 33.3(13) 3_566 . . . ?
Al2 O13 B8 O14 -154.0(6) 3_566 . . . ?
Al2 O17 B6 Ca3 -152(2) . . . 1_565 ?
Al2 O17 B6 O16 -172.4(18) . . . . ?
Al2 O17 B6 O18 4(3) . . . . ?
O1 Al1 O8 Ca3 84.0(4) 3_656 . . . ?
O1 Al1 O8 B5 -117.9(9) 3_656 . . . ?
O2 Al2 O17 Ca3 -70.8(3) 3_666 . . 1_565 ?
O2 Al2 O17 B6 79(2) 3_666 . . . ?
O6 Al1 O8 Ca3 -150.7(3) 3_666 . . . ?
O6 Al1 O8 B5 7.4(10) 3_666 . . . ?
O10 Al2 O17 Ca3 37.4(4) 3_566 . . 1_565 ?
O10 Al2 O17 B6 -172(2) 3_566 . . . ?
O13 Al2 O17 Ca3 167.5(2) 3_566 . . 1_565 ?
O13 Al2 O17 B6 -42(2) 3_566 . . . ?
O14 Al1 O8 Ca3 -29.4(4) 3_566 . . . ?
O14 Al1 O8 B5 128.7(9) 3_566 . . . ?
B1 O3 B2 Ca1 -122.3(6) . . . . ?
B1 O3 B2 Ca2 110.5(6) . . . . ?
B1 O3 B2 Ca4 -154.9(8) . . . 2_545 ?
B1 O3 B2 O4 -51.7(9) . . . . ?
B1 O3 B2 O5 -169.8(6) . . . . ?
B1 O3 B2 O7 70.5(8) . . . . ?
B2 O3 B1 Ca1 48.1(7) . . . 2_545 ?
B2 O3 B1 Ca4 152.1(9) . . . 2_545 ?
B2 O3 B1 O1 12.1(12) . . . . ?
B2 O3 B1 O2 -169.9(6) . . . . ?
B2 O4 B3 Ca1 87.8(6) . . . . ?
B2 O4 B3 Ca1 -154.0(7) . . . 2_545 ?
B2 O4 B3 Ca4 156.1(5) . . . 1_545 ?
B2 O4 B3 O9 -33.0(9) . . . . ?
B2 O4 B3 O10 91.2(8) . . . . ?
B2 O4 B3 O15 -153.8(6) . . . 1_545 ?
B2 O5 B4 Ca2 -5.2(8) . . . . ?
B2 O5 B4 Ca4 90.2(7) . . . 2_545 ?
B2 O5 B4 O6 59.1(10) . . . . ?
B2 O5 B4 O11 -175.8(7) . . . . ?
B2 O5 B4 O18 -56.2(10) . . . . ?
B2 O7 B5 Ca3 -18(3) . . . . ?
B2 O7 B5 O8 172.4(7) . . . . ?
B2 O7 B5 O9 -9.6(11) . . . . ?
B3 O4 B2 Ca1 -88.9(6) . . . . ?
B3 O4 B2 Ca2 26.9(16) . . . . ?
B3 O4 B2 Ca4 -153.4(5) . . . 2_545 ?
B3 O4 B2 O3 158.7(6) . . . . ?
B3 O4 B2 O5 -85.0(8) . . . . ?
B3 O4 B2 O7 41.9(9) . . . . ?
B3 O9 B5 Ca3 -163.4(8) . . . . ?
B3 O9 B5 O7 19.2(11) . . . . ?
B3 O9 B5 O8 -162.6(7) . . . . ?
B3 O15 B7 Ca1 -89.9(7) 1_565 . . 2 ?
B3 O15 B7 O11 -77.3(9) 1_565 . . . ?
B3 O15 B7 O12 162.5(7) 1_565 . . . ?
B3 O15 B7 O16 47.2(10) 1_565 . . . ?
B4 O5 B2 Ca1 166.9(9) . . . . ?
B4 O5 B2 Ca2 4.6(7) . . . . ?
B4 O5 B2 Ca4 -90.8(7) . . . 2_545 ?
B4 O5 B2 O3 -79.2(9) . . . . ?
B4 O5 B2 O4 162.0(7) . . . . ?
B4 O5 B2 O7 34.8(10) . . . . ?
B4 O11 B7 Ca1 175.5(7) . . . 2 ?
B4 O11 B7 O12 -78.2(8) . . . . ?
B4 O11 B7 O15 161.3(6) . . . . ?
B4 O11 B7 O16 37.4(9) . . . . ?
B4 O18 B6 Ca3 -57.0(16) . . . 1_565 ?
B4 O18 B6 O16 1.8(12) . . . . ?
B4 O18 B6 O17 -174.2(7) . . . . ?
B5 O7 B2 Ca1 57.4(9) . . . . ?
B5 O7 B2 Ca2 152.3(8) . . . . ?
B5 O7 B2 Ca4 179.9(6) . . . 2_545 ?
B5 O7 B2 O3 -138.8(6) . . . . ?
B5 O7 B2 O4 -18.8(9) . . . . ?
B5 O7 B2 O5 106.2(7) . . . . ?
B5 O9 B3 Ca1 -67.8(9) . . . . ?
B5 O9 B3 Ca1 56.4(9) . . . 2_545 ?
B5 O9 B3 Ca4 171.3(6) . . . 1_545 ?
B5 O9 B3 O4 1.8(10) . . . . ?
B5 O9 B3 O10 -120.6(8) . . . . ?
B5 O9 B3 O15 122.8(7) . . . 1_545 ?
B6 O16 B7 Ca1 -75.2(10) . . . 2 ?
B6 O16 B7 O11 -21.1(10) . . . . ?
B6 O16 B7 O12 97.6(7) . . . . ?
B6 O16 B7 O15 -143.5(7) . . . . ?
B6 O18 B4 Ca2 170.2(8) . . . . ?
B6 O18 B4 Ca4 -175.9(7) . . . 2_545 ?
B6 O18 B4 O5 -107.9(8) . . . . ?
B6 O18 B4 O6 136.2(7) . . . . ?
B6 O18 B4 O11 11.1(10) . . . . ?
B7 O11 B4 Ca2 -70.7(14) . . . . ?
B7 O11 B4 Ca4 151.9(5) . . . 2_545 ?
B7 O11 B4 O5 87.6(8) . . . . ?
B7 O11 B4 O6 -151.8(7) . . . . ?
B7 O11 B4 O18 -31.9(9) . . . . ?
B7 O12 B8 Ca4 159.8(7) . . . 2_445 ?
B7 O12 B8 Ca4 67.7(7) . . . . ?
B7 O12 B8 O13 -140.7(8) . . . . ?
B7 O12 B8 O14 47.0(11) . . . . ?
B7 O16 B6 Ca3 154.3(8) . . . 1_565 ?
B7 O16 B6 O17 179.7(7) . . . . ?
B7 O16 B6 O18 3.4(11) . . . . ?
B8 O12 B7 Ca1 -136.3(7) . . . 2 ?
B8 O12 B7 O11 169.4(7) . . . . ?
B8 O12 B7 O15 -71.1(10) . . . . ?
B8 O12 B7 O16 48.7(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
