#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:12:52 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292767 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/30/7133084.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7133084
loop_
_publ_author_name
'Liu, Haoran'
'Jiao, Jiahao'
'Tudi, Abudukadi'
'Liu, Qingyu'
'Yang, Zhihua'
'Pan, Shilie'
'Zhang, Min'
_publ_section_title
;
 CsAlB₃O₆Cl: the rational construction of a
 KBBF-type structure with aligned
 ²<sub>∞</sub>[AlB₃O₆Cl] layers
 via introducing unprecedented [AlO₃Cl] tetrahedra.
;
_journal_issue                   51
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6516
_journal_page_last               6519
_journal_paper_doi               10.1039/d4cc01827c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'Al1 B3 Cl1 Cs1 O6'
_chemical_formula_sum            'Al B3 Cl Cs O6'
_chemical_formula_weight         323.77
_chemical_name_common            'Cs Al B O Cl'
_chemical_name_systematic        CsAlB3O6Cl
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-04-12 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   7.0716(4)
_cell_length_b                   7.0716(4)
_cell_length_c                   18.0458(19)
_cell_measurement_reflns_used    2901
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.26
_cell_volume                     781.52(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3595
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.451
_diffrn_reflns_theta_min         2.257
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.170
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1266 before and 0.0711 after correction.
The Ratio of minimum to maximum transmission is 0.6740.
The λ/2 correction factor is Not present.
;
_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    2.752
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0317
_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)+2.1955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                510
_reflns_number_total             606
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01827c2.cif
_cod_data_source_block           88888
_cod_depositor_comments          'Adding full bibliography for 7133084.cif.'
_cod_original_cell_volume        781.52(12)
_cod_database_code               7133084
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_max   0.682
_shelx_estimated_absorpt_t_min   0.356
_olex2_refinement_description
;
1. Others
 Fixed Sof: Cs2(0.16667)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
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
Cs1 Cs 0.000000 0.000000 0.250000 0.0253(2) Uani 1 6 d S T P . .
Cs2 Cs 0.053(4) 0.048(5) 0.4833(2) 0.088(2) Uani 0.1667 1 d . . P . .
Cl1 Cl 0.666667 0.333333 0.48881(13) 0.0785(9) Uani 1 3 d S T P . .
Al1 Al 0.666667 0.333333 0.36965(11) 0.0208(4) Uani 1 3 d S T P . .
O1 O 0.2753(5) 0.4500(5) 0.33861(17) 0.0270(7) Uani 1 1 d . . . . .
O2 O 0.6509(4) 0.5572(5) 0.34141(19) 0.0336(7) Uani 1 1 d . . . . .
B1 B 0.4941(7) 0.6090(8) 0.3396(3) 0.0237(9) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'
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 Cs1 O1 97.29(7) 5 6 ?
O1 Cs1 O1 167.25(10) 4 2 ?
O1 Cs1 O1 73.75(11) 4 . ?
O1 Cs1 O1 97.29(7) 5 4 ?
O1 Cs1 O1 167.25(10) 5 . ?
O1 Cs1 O1 97.29(7) 6 4 ?
O1 Cs1 O1 73.75(11) 6 2 ?
O1 Cs1 O1 73.75(11) 5 3 ?
O1 Cs1 O1 97.29(7) 3 2 ?
O1 Cs1 O1 167.25(10) 6 3 ?
O1 Cs1 O1 92.91(10) 6 . ?
O1 Cs1 O1 92.91(10) 4 3 ?
O1 Cs1 O1 97.29(7) 3 . ?
O1 Cs1 O1 92.91(10) 5 2 ?
O1 Cs1 O1 97.29(7) 2 . ?
O1 Cs1 O2 119.17(8) 3 3_565 ?
O1 Cs1 O2 119.17(8) 6 6_655 ?
O1 Cs1 O2 150.45(7) 5 3_565 ?
O1 Cs1 O2 42.07(7) . 3_565 ?
O1 Cs1 O2 119.17(8) 2 2_655 ?
O1 Cs1 O2 107.74(7) 6 1_445 ?
O1 Cs1 O2 107.74(7) 4 3_565 ?
O1 Cs1 O2 60.45(7) 3 1_445 ?
O1 Cs1 O2 150.45(7) 2 6_655 ?
O1 Cs1 O2 119.17(8) . 1_445 ?
O1 Cs1 O2 60.45(7) . 2_655 ?
O1 Cs1 O2 42.07(7) 6 5_565 ?
O1 Cs1 O2 64.74(8) 6 3_565 ?
O1 Cs1 O2 150.45(7) 3 5_565 ?
O1 Cs1 O2 64.74(8) . 5_565 ?
O1 Cs1 O2 60.45(7) 2 3_565 ?
O1 Cs1 O2 42.07(7) 5 4_445 ?
O1 Cs1 O2 64.74(8) 5 1_445 ?
O1 Cs1 O2 60.45(7) 6 4_445 ?
O1 Cs1 O2 150.45(7) 4 1_445 ?
O1 Cs1 O2 119.17(8) 4 4_445 ?
O1 Cs1 O2 42.07(7) 2 1_445 ?
O1 Cs1 O2 107.74(7) 3 4_445 ?
O1 Cs1 O2 119.17(8) 5 5_565 ?
O1 Cs1 O2 64.74(8) 2 4_445 ?
O1 Cs1 O2 60.45(7) 4 5_565 ?
O1 Cs1 O2 150.46(7) . 4_445 ?
O1 Cs1 O2 107.74(7) 2 5_565 ?
O1 Cs1 O2 107.74(7) 5 2_655 ?
O1 Cs1 O2 60.45(7) 5 6_655 ?
O1 Cs1 O2 150.45(7) 6 2_655 ?
O1 Cs1 O2 64.74(8) 3 6_655 ?
O1 Cs1 O2 64.74(8) 4 2_655 ?
O1 Cs1 O2 107.74(7) . 6_655 ?
O1 Cs1 O2 42.07(7) 3 2_655 ?
O1 Cs1 O2 42.07(7) 4 6_655 ?
O2 Cs1 O2 97.19(8) 4_445 5_565 ?
O2 Cs1 O2 97.19(8) 2_655 1_445 ?
O2 Cs1 O2 97.19(8) 5_565 6_655 ?
O2 Cs1 O2 109.81(10) 2_655 5_565 ?
O2 Cs1 O2 63.91(11) 2_655 6_655 ?
O2 Cs1 O2 63.91(11) 3_565 5_565 ?
O2 Cs1 O2 63.91(11) 4_445 1_445 ?
O2 Cs1 O2 148.25(10) 1_445 5_565 ?
O2 Cs1 O2 97.19(8) 4_445 6_655 ?
O2 Cs1 O2 148.25(10) 4_445 2_655 ?
O2 Cs1 O2 148.25(10) 3_565 6_655 ?
O2 Cs1 O2 109.81(10) 4_445 3_565 ?
O2 Cs1 O2 97.19(8) 3_565 1_445 ?
O2 Cs1 O2 97.19(8) 2_655 3_565 ?
O2 Cs1 O2 109.81(10) 1_445 6_655 ?
Cs2 Cs2 Cs2 63.7(5) 2 9_556 ?
Cs2 Cs2 Cs2 41.5(5) 8_556 7_556 ?
Cs2 Cs2 Cs2 48.5(5) 3 7_556 ?
Cs2 Cs2 Cs2 90.00(7) 3 9_556 ?
Cs2 Cs2 Cs2 48.5(5) 2 7_556 ?
Cs2 Cs2 Cs2 90.00(4) 2 8_556 ?
Cs2 Cs2 Cs2 41.5(5) 9_556 7_556 ?
Cs2 Cs2 Cs2 63.7(5) 3 8_556 ?
Cs2 Cs2 Cs2 52.6(9) 9_556 8_556 ?
Cs2 Cs2 Cs2 60.001(14) 2 3 ?
Cs2 Cs2 Cl1 82(7) 7_556 1_455 ?
Cs2 Cs2 Cl1 169(7) 3 7_666 ?
Cs2 Cs2 Cl1 119(9) 2 7_656 ?
Cs2 Cs2 Cl1 60.0(19) 9_556 1_455 ?
Cs2 Cs2 Cl1 111(2) 8_556 7_666 ?
Cs2 Cs2 Cl1 57(3) 8_556 7_656 ?
Cs2 Cs2 Cl1 109(2) 9_556 7_656 ?
Cs2 Cs2 Cl1 85(7) 7_556 7_656 ?
Cs2 Cs2 Cl1 80(5) 9_556 7_666 ?
Cs2 Cs2 Cl1 110(9) 3 1_455 ?
Cs2 Cs2 Cl1 121(5) 7_556 7_666 ?
Cs2 Cs2 Cl1 90(5) 8_556 . ?
Cs2 Cs2 Cl1 60(9) 3 7_656 ?
Cs2 Cs2 Cl1 131(5) 7_556 . ?
Cs2 Cs2 Cl1 112(3) 8_556 1_455 ?
Cs2 Cs2 Cl1 112(10) 2 7_666 ?
Cs2 Cs2 Cl1 50(9) 2 1_455 ?
Cs2 Cs2 Cl1 122(10) 3 . ?
Cs2 Cs2 Cl1 114(3) 9_556 . ?
Cs2 Cs2 Cl1 177(8) 2 . ?
Cs2 Cs2 O1 133.35(15) 3 . ?
Cs2 Cs2 O1 159(5) 8_556 . ?
Cs2 Cs2 O1 109(6) 2 . ?
Cs2 Cs2 O1 128(5) 9_556 . ?
Cs2 Cs2 O1 157(7) 7_556 . ?
Cs2 Cs2 O2 158(4) 8_556 3_565 ?
Cs2 Cs2 O2 119(4) 8_556 2_655 ?
Cs2 Cs2 O2 116(6) 3 3_565 ?
Cs2 Cs2 O2 120(6) 7_556 3_565 ?
Cs2 Cs2 O2 73(7) 2 3_565 ?
Cs2 Cs2 O2 144(7) 7_556 2_655 ?
Cs2 Cs2 O2 106(3) 9_556 3_565 ?
Cs2 Cs2 O2 98(7) 3 2_655 ?
Cs2 Cs2 O2 132(3) 2 2_655 ?
Cs2 Cs2 O2 164(2) 9_556 2_655 ?
Cl1 Cs2 Cl1 65.43(11) . 7_666 ?
Cl1 Cs2 Cl1 62.7(8) . 7_656 ?
Cl1 Cs2 Cl1 61.9(8) 7_666 1_455 ?
Cl1 Cs2 Cl1 166.95(12) 7_656 1_455 ?
Cl1 Cs2 Cl1 127.2(9) . 1_455 ?
Cl1 Cs2 Cl1 126.2(7) 7_666 7_656 ?
Cl1 Cs2 O2 106.4(3) . 3_565 ?
O1 Cs2 Cl1 70.34(15) . . ?
O1 Cs2 Cl1 54.5(4) . 7_666 ?
O1 Cs2 Cl1 76.5(9) . 1_455 ?
O1 Cs2 Cl1 116.4(9) . 7_656 ?
O1 Cs2 O2 53.73(14) . 2_655 ?
O1 Cs2 O2 36.8(3) . 3_565 ?
O2 Cs2 Cl1 65.0(7) 3_565 7_666 ?
O2 Cs2 Cl1 49.8(4) 2_655 . ?
O2 Cs2 Cl1 93.10(13) 2_655 7_666 ?
O2 Cs2 Cl1 46.2(6) 3_565 1_455 ?
O2 Cs2 Cl1 128.9(8) 2_655 1_455 ?
O2 Cs2 Cl1 144.1(7) 3_565 7_656 ?
O2 Cs2 Cl1 63.4(8) 2_655 7_656 ?
O2 Cs2 O2 83.30(18) 2_655 3_565 ?
Cs2 Cl1 Cs2 9.0(4) . 9_556 ?
Cs2 Cl1 Cs2 119.931(9) 2_655 3_665 ?
Cs2 Cl1 Cs2 119.931(7) 2_655 . ?
Cs2 Cl1 Cs2 118.52(6) 7_656 9_556 ?
Cs2 Cl1 Cs2 121.8(8) 8_556 1_655 ?
Cs2 Cl1 Cs2 122.6(8) 2_655 9_556 ?
Cs2 Cl1 Cs2 129.84(18) 9_556 1_655 ?
Cs2 Cl1 Cs2 8.1(7) 8_556 9_556 ?
Cs2 Cl1 Cs2 118.1(8) 9_656 3 ?
Cs2 Cl1 Cs2 117.3(8) 2_655 8_666 ?
Cs2 Cl1 Cs2 129.84(18) 8_666 3 ?
Cs2 Cl1 Cs2 127.2(9) . 1_655 ?
Cs2 Cl1 Cs2 13.05(12) 7_656 1_655 ?
Cs2 Cl1 Cs2 119.931(7) 3_665 . ?
Cs2 Cl1 Cs2 127.2(9) 3_665 3 ?
Cs2 Cl1 Cs2 10.55(12) 2_655 9_656 ?
Cs2 Cl1 Cs2 121.8(8) 7_666 3 ?
Cs2 Cl1 Cs2 9.0(4) 3_665 8_666 ?
Cs2 Cl1 Cs2 119.943(8) 1_655 3 ?
Cs2 Cl1 Cs2 110.5(7) 9_656 8_666 ?
Cs2 Cl1 Cs2 8.1(7) 7_666 8_666 ?
Cs2 Cl1 Cs2 122.6(8) . 8_666 ?
Cs2 Cl1 Cs2 114.57(10) 3_665 9_656 ?
Cs2 Cl1 Cs2 126.2(7) 8_556 8_666 ?
Cs2 Cl1 Cs2 125.29(10) . 9_656 ?
Cs2 Cl1 Cs2 118.52(6) 7_656 8_666 ?
Cs2 Cl1 Cs2 114.57(12) 2_655 8_556 ?
Cs2 Cl1 Cs2 117.3(8) 3_665 9_556 ?
Cs2 Cl1 Cs2 125.29(10) 3_665 8_556 ?
Cs2 Cl1 Cs2 126.2(7) 9_656 9_556 ?
Cs2 Cl1 Cs2 10.55(12) . 8_556 ?
Cs2 Cl1 Cs2 110.5(7) 7_666 9_556 ?
Cs2 Cl1 Cs2 118.30(4) 9_656 8_556 ?
Cs2 Cl1 Cs2 118.52(5) 8_666 9_556 ?
Cs2 Cl1 Cs2 125.29(10) 2_655 7_666 ?
Cs2 Cl1 Cs2 112.7(9) 3_665 1_655 ?
Cs2 Cl1 Cs2 10.55(12) 3_665 7_666 ?
Cs2 Cl1 Cs2 9.1(3) 9_656 1_655 ?
Cs2 Cl1 Cs2 114.57(11) . 7_666 ?
Cs2 Cl1 Cs2 118.1(8) 7_666 1_655 ?
Cs2 Cl1 Cs2 118.30(4) 9_656 7_666 ?
Cs2 Cl1 Cs2 110.02(17) 8_666 1_655 ?
Cs2 Cl1 Cs2 118.30(4) 8_556 7_666 ?
Cs2 Cl1 Cs2 112.7(9) 2_655 3 ?
Cs2 Cl1 Cs2 9.0(4) 2_655 7_656 ?
Cs2 Cl1 Cs2 7.3(9) . 3 ?
Cs2 Cl1 Cs2 122.6(8) 3_665 7_656 ?
Cs2 Cl1 Cs2 9.1(3) 8_556 3 ?
Cs2 Cl1 Cs2 117.3(8) . 7_656 ?
Cs2 Cl1 Cs2 110.02(18) 7_656 3 ?
Cs2 Cl1 Cs2 8.1(7) 9_656 7_656 ?
Cs2 Cl1 Cs2 13.05(12) 9_556 3 ?
Cs2 Cl1 Cs2 110.5(7) 8_556 7_656 ?
Cs2 Cl1 Cs2 126.2(7) 7_666 7_656 ?
Cs2 Cl1 Cs2 7.3(9) 2_655 1_655 ?
Al1 Cl1 Cs2 88.62(7) . 3 ?
Al1 Cl1 Cs2 88.49(8) . . ?
Al1 Cl1 Cs2 88.49(7) . 2_655 ?
Al1 Cl1 Cs2 97.55(11) . 8_556 ?
Al1 Cl1 Cs2 97.55(9) . 9_656 ?
Al1 Cl1 Cs2 88.63(7) . 1_655 ?
Al1 Cl1 Cs2 97.05(12) . 7_656 ?
Al1 Cl1 Cs2 88.49(8) . 3_665 ?
Al1 Cl1 Cs2 97.55(10) . 7_666 ?
Al1 Cl1 Cs2 97.05(13) . 9_556 ?
Al1 Cl1 Cs2 97.05(14) . 8_666 ?
Cs2 Al1 Cs2 99.0(2) 2_655 3_665 ?
Cs2 Al1 Cs2 99.0(2) 3_665 . ?
Cs2 Al1 Cs2 99.0(2) 2_655 . ?
Cl1 Al1 Cs2 61.40(19) . 3_665 ?
Cl1 Al1 Cs2 61.40(18) . 2_655 ?
Cl1 Al1 Cs2 61.40(19) . . ?
O2 Al1 Cs2 93.4(7) 3_665 3_665 ?
O2 Al1 Cs2 93.4(7) . . ?
O2 Al1 Cs2 57.4(3) 2_655 . ?
O2 Al1 Cs2 155.0(7) 2_655 3_665 ?
O2 Al1 Cs2 57.4(3) . 3_665 ?
O2 Al1 Cs2 57.4(3) 3_665 2_655 ?
O2 Al1 Cs2 93.4(7) 2_655 2_655 ?
O2 Al1 Cs2 155.0(7) . 2_655 ?
O2 Al1 Cs2 155.0(7) 3_665 . ?
O2 Al1 Cl1 107.25(13) 3_665 . ?
O2 Al1 Cl1 107.25(13) 2_655 . ?
O2 Al1 Cl1 107.25(13) . . ?
O2 Al1 O2 111.60(12) 2_655 . ?
O2 Al1 O2 111.60(12) 3_665 . ?
O2 Al1 O2 111.60(12) 3_665 2_655 ?
Cs1 O1 Cs2 76.6(3) . . ?
B1 O1 Cs1 96.5(2) 3_565 . ?
B1 O1 Cs1 133.6(3) . . ?
B1 O1 Cs2 120.2(5) . . ?
B1 O1 Cs2 96.9(9) 3_565 . ?
B1 O1 B1 120.9(4) 3_565 . ?
Cs1 O2 Cs2 72.8(6) 1_665 2_665 ?
Cs1 O2 Cs2 74.6(4) 1_665 3_665 ?
Cs2 O2 Cs2 9.3(3) 3_665 2_665 ?
Al1 O2 Cs1 131.30(13) . 1_665 ?
Al1 O2 Cs2 99.3(2) . 3_665 ?
Al1 O2 Cs2 107.5(5) . 2_665 ?
B1 O2 Cs1 93.3(3) . 1_665 ?
B1 O2 Cs2 98.1(7) . 3_665 ?
B1 O2 Cs2 89.1(3) . 2_665 ?
B1 O2 Al1 135.0(3) . . ?
O1 B1 Cs1 152.6(3) . 1_665 ?
O1 B1 Cs1 61.4(2) 2_665 1_665 ?
O1 B1 O1 119.1(4) 2_665 . ?
O2 B1 Cs1 65.2(2) . 1_665 ?
O2 B1 O1 119.4(4) . 2_665 ?
O2 B1 O1 121.5(4) . . ?
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
Cs1 O1 3.206(3) 5 ?
Cs1 O1 3.206(3) 2 ?
Cs1 O1 3.206(3) 3 ?
Cs1 O1 3.206(3) 6 ?
Cs1 O1 3.206(3) 4 ?
Cs1 O1 3.206(3) . ?
Cs1 O2 3.300(3) 4_445 ?
Cs1 O2 3.300(3) 6_655 ?
Cs1 O2 3.300(3) 5_565 ?
Cs1 O2 3.300(3) 3_565 ?
Cs1 O2 3.300(3) 1_445 ?
Cs1 O2 3.300(3) 2_655 ?
Cs2 Cs2 0.621(9) 2 ?
Cs2 Cs2 0.701(7) 9_556 ?
Cs2 Cs2 0.936(9) 7_556 ?
Cs2 Cs2 0.621(10) 3 ?
Cs2 Cs2 0.701(7) 8_556 ?
Cs2 Cl1 3.76(3) . ?
Cs2 Cl1 4.10(6) 7_656 ?
Cs2 Cl1 3.83(3) 7_666 ?
Cs2 Cl1 4.13(6) 1_455 ?
Cs2 O1 3.592(19) . ?
Cs2 O2 3.79(4) 3_565 ?
Cs2 O2 3.66(3) 2_655 ?
Cl1 Al1 2.150(3) . ?
Al1 O2 1.719(3) 2_655 ?
Al1 O2 1.719(3) . ?
Al1 O2 1.719(3) 3_665 ?
O1 B1 1.376(6) 3_565 ?
O1 B1 1.385(5) . ?
O2 B1 1.331(5) . ?
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
Cs1 O1 B1 Cs1 52.9(8) . . . 1_665 ?
Cs1 O1 B1 O1 136.1(3) . . . 2_665 ?
Cs1 O1 B1 O2 -43.7(6) . . . . ?
Cs1 O2 B1 O1 149.8(4) 1_665 . . . ?
Cs1 O2 B1 O1 -30.1(4) 1_665 . . 2_665 ?
Cs2 Al1 O2 Cs1 77.6(7) 3_665 . . 1_665 ?
Cs2 Al1 O2 Cs1 56.4(5) 2_655 . . 1_665 ?
Cs2 Al1 O2 Cs1 176.15(19) . . . 1_665 ?
Cs2 Al1 O2 Cs2 94.0(4) . . . 2_665 ?
Cs2 Al1 O2 Cs2 98.5(7) . . . 3_665 ?
Cs2 Al1 O2 Cs2 -21.2(10) 2_655 . . 3_665 ?
Cs2 Al1 O2 Cs2 -25.8(4) 2_655 . . 2_665 ?
Cs2 Al1 O2 Cs2 -4.6(10) 3_665 . . 2_665 ?
Cs2 Al1 O2 B1 -132.7(5) 2_655 . . . ?
Cs2 Al1 O2 B1 -111.5(9) 3_665 . . . ?
Cs2 Al1 O2 B1 -13.0(5) . . . . ?
Cs2 O1 B1 Cs1 153.5(10) . . . 1_665 ?
Cs2 O1 B1 O1 -123.2(9) . . . 2_665 ?
Cs2 O1 B1 O2 56.9(10) . . . . ?
Cs2 O2 B1 Cs1 72.7(6) 2_665 . . 1_665 ?
Cs2 O2 B1 Cs1 74.9(4) 3_665 . . 1_665 ?
Cs2 O2 B1 O1 -137.5(7) 2_665 . . . ?
Cs2 O2 B1 O1 44.8(6) 3_665 . . 2_665 ?
Cs2 O2 B1 O1 -135.3(6) 3_665 . . . ?
Cs2 O2 B1 O1 42.6(7) 2_665 . . 2_665 ?
Cl1 Al1 O2 Cs1 115.08(17) . . . 1_665 ?
Cl1 Al1 O2 Cs2 32.9(4) . . . 2_665 ?
Cl1 Al1 O2 Cs2 37.5(7) . . . 3_665 ?
Cl1 Al1 O2 B1 -74.1(5) . . . . ?
Al1 O2 B1 Cs1 -173.1(4) . . . 1_665 ?
Al1 O2 B1 O1 156.8(3) . . . 2_665 ?
Al1 O2 B1 O1 -23.3(7) . . . . ?
O2 Al1 O2 Cs1 -127.73(5) 2_655 . . 1_665 ?
O2 Al1 O2 Cs1 -2.1(3) 3_665 . . 1_665 ?
O2 Al1 O2 Cs2 154.6(7) 2_655 . . 3_665 ?
O2 Al1 O2 Cs2 -79.7(7) 3_665 . . 3_665 ?
O2 Al1 O2 Cs2 150.1(4) 2_655 . . 2_665 ?
O2 Al1 O2 Cs2 -84.3(4) 3_665 . . 2_665 ?
O2 Al1 O2 B1 168.7(4) 3_665 . . . ?
O2 Al1 O2 B1 43.1(6) 2_655 . . . ?
B1 O1 B1 Cs1 -85.8(8) 3_565 . . 1_665 ?
B1 O1 B1 O1 -2.6(8) 3_565 . . 2_665 ?
B1 O1 B1 O2 177.5(2) 3_565 . . . ?
