# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1023
_database_code_depnum_ccdc_archive 'CCDC 2331745'
_audit_update_record             
;
2024-02-08 deposited with the CCDC.	2024-07-01 downloaded from the CCDC.
;
_audit_creation_date             2023-11-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ca Mg O12 P4'
_chemical_formula_sum            'Ca Mg O12 P4'
_chemical_formula_weight         380.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
P P 0.1023 0.0942 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.0630(14)
_cell_length_b                   8.6395(10)
_cell_length_c                   9.8621(12)
_cell_angle_alpha                90
_cell_angle_beta                 118.149(2)
_cell_angle_gamma                90
_cell_volume                     906.25(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    895
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      3.24
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.837
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6223
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0774 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.8351.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.787
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3889
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.118
_diffrn_reflns_theta_max         25.118
_diffrn_reflns_theta_min         3.038
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                578
_reflns_number_total             802
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.0021(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.050
_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)+(0.0220P)²+5.9428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0865
_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 0.5000 -0.04912(18) 0.2500 0.0173(5) Uani 1 2 d S T P . .
P1 P 0.69127(12) 0.49701(16) 0.69660(16) 0.0123(4) Uani 1 1 d . . . . .
P2 P 0.50497(13) 0.27750(16) 0.47169(15) 0.0124(4) Uani 1 1 d . . . . .
Mg1 Mg 0.7500 0.2500 1.0000 0.0120(6) Uani 1 2 d S . P . .
O5 O 0.7878(3) 0.5823(4) 0.6721(4) 0.0139(9) Uani 1 1 d . . . . .
O6 O 0.7309(3) 0.4155(4) 0.8422(4) 0.0170(9) Uani 1 1 d . . . . .
O3 O 0.4430(3) 0.2576(4) 0.5718(4) 0.0159(9) Uani 1 1 d . . . . .
O1 O 0.5396(3) 0.1383(4) 0.4175(4) 0.0194(9) Uani 1 1 d . . . . .
O2 O 0.4175(3) 0.3831(4) 0.3279(4) 0.0173(9) Uani 1 1 d . . . . .
O4 O 0.6262(3) 0.3829(4) 0.5546(4) 0.0188(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 P1 3.5355(14) 8_455 ?
Ca1 P1 3.5355(14) 7_656 ?
Ca1 P2 3.4038(16) 5_656 ?
Ca1 P2 3.4038(16) 6 ?
Ca1 Mg1 3.3422(8) 4_646 ?
Ca1 Mg1 3.3422(9) 3_444 ?
Ca1 O5 2.317(3) 7_656 ?
Ca1 O5 2.317(3) 8_455 ?
Ca1 O3 2.380(4) 6 ?
Ca1 O3 2.380(4) 5_656 ?
Ca1 O1 2.198(4) . ?
Ca1 O1 2.198(4) 2_655 ?
P1 Ca1 3.5354(14) 7_656 ?
P1 O5 1.490(4) . ?
P1 O6 1.462(4) . ?
P1 O2 1.598(4) 5_666 ?
P1 O4 1.585(4) . ?
P2 Ca1 3.4038(16) 5_656 ?
P2 O3 1.503(3) . ?
P2 O1 1.455(4) . ?
P2 O2 1.595(4) . ?
P2 O4 1.584(4) . ?
Mg1 Ca1 3.3422(9) 5_656 ?
Mg1 Ca1 3.3422(9) 3_556 ?
Mg1 O5 2.112(3) 4_646 ?
Mg1 O5 2.112(3) 6_566 ?
Mg1 O6 2.045(3) . ?
Mg1 O6 2.045(3) 7_657 ?
Mg1 O3 2.090(3) 2_656 ?
Mg1 O3 2.090(3) 8_556 ?
O5 Ca1 2.317(3) 7_656 ?
O5 Mg1 2.112(3) 4_656 ?
O3 Ca1 2.380(4) 5_656 ?
O3 Mg1 2.090(3) 2_656 ?
O2 P1 1.598(4) 5_666 ?

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
P1 Ca1 P1 165.37(7) 7_656 8_455 ?
P2 Ca1 P1 111.82(4) 6 8_455 ?
P2 Ca1 P1 111.82(4) 5_656 7_656 ?
P2 Ca1 P1 77.05(3) 5_656 8_455 ?
P2 Ca1 P1 77.05(3) 6 7_656 ?
P2 Ca1 P2 109.14(6) 6 5_656 ?
Mg1 Ca1 P1 55.65(2) 3_444 8_455 ?
Mg1 Ca1 P1 134.15(3) 4_646 8_455 ?
Mg1 Ca1 P1 134.15(3) 3_444 7_656 ?
Mg1 Ca1 P1 55.65(2) 4_646 7_656 ?
Mg1 Ca1 P2 57.12(3) 4_646 5_656 ?
Mg1 Ca1 P2 57.12(3) 3_444 6 ?
Mg1 Ca1 P2 86.61(4) 3_444 5_656 ?
Mg1 Ca1 P2 86.61(4) 4_646 6 ?
Mg1 Ca1 Mg1 117.43(5) 3_444 4_646 ?
O5 Ca1 P1 17.25(9) 7_656 7_656 ?
O5 Ca1 P1 170.56(8) 7_656 8_455 ?
O5 Ca1 P1 170.56(8) 8_455 7_656 ?
O5 Ca1 P1 17.25(9) 8_455 8_455 ?
O5 Ca1 P2 76.03(9) 7_656 6 ?
O5 Ca1 P2 95.63(9) 7_656 5_656 ?
O5 Ca1 P2 95.63(9) 8_455 6 ?
O5 Ca1 P2 76.03(9) 8_455 5_656 ?
O5 Ca1 Mg1 130.66(10) 8_455 4_646 ?
O5 Ca1 Mg1 130.66(10) 7_656 3_444 ?
O5 Ca1 Mg1 38.75(8) 7_656 4_646 ?
O5 Ca1 Mg1 38.75(8) 8_455 3_444 ?
O5 Ca1 O5 165.81(18) 8_455 7_656 ?
O5 Ca1 O3 76.85(12) 7_656 5_656 ?
O5 Ca1 O3 92.32(12) 8_455 5_656 ?
O5 Ca1 O3 76.85(12) 8_455 6 ?
O5 Ca1 O3 92.32(12) 7_656 6 ?
O3 Ca1 P1 97.10(8) 6 7_656 ?
O3 Ca1 P1 93.96(8) 5_656 7_656 ?
O3 Ca1 P1 93.96(8) 6 8_455 ?
O3 Ca1 P1 97.10(8) 5_656 8_455 ?
O3 Ca1 P2 92.75(9) 6 5_656 ?
O3 Ca1 P2 22.31(8) 5_656 5_656 ?
O3 Ca1 P2 22.31(8) 6 6 ?
O3 Ca1 P2 92.75(9) 5_656 6 ?
O3 Ca1 Mg1 38.41(8) 6 3_444 ?
O3 Ca1 Mg1 89.87(9) 6 4_646 ?
O3 Ca1 Mg1 89.87(9) 5_656 3_444 ?
O3 Ca1 Mg1 38.41(8) 5_656 4_646 ?
O3 Ca1 O3 81.66(17) 6 5_656 ?
O1 Ca1 P1 87.38(10) 2_655 8_455 ?
O1 Ca1 P1 81.84(10) . 8_455 ?
O1 Ca1 P1 87.38(10) . 7_656 ?
O1 Ca1 P1 81.85(10) 2_655 7_656 ?
O1 Ca1 P2 162.28(10) 2_655 5_656 ?
O1 Ca1 P2 84.33(10) 2_655 6 ?
O1 Ca1 P2 162.28(10) . 6 ?
O1 Ca1 P2 84.33(10) . 5_656 ?
O1 Ca1 Mg1 91.59(9) 2_655 3_444 ?
O1 Ca1 Mg1 137.49(9) . 3_444 ?
O1 Ca1 Mg1 91.59(9) . 4_646 ?
O1 Ca1 Mg1 137.49(9) 2_655 4_646 ?
O1 Ca1 O5 91.59(13) . 7_656 ?
O1 Ca1 O5 91.59(13) 2_655 8_455 ?
O1 Ca1 O5 98.87(13) . 8_455 ?
O1 Ca1 O5 98.87(13) 2_655 7_656 ?
O1 Ca1 O3 175.33(12) . 6 ?
O1 Ca1 O3 96.76(12) . 5_656 ?
O1 Ca1 O3 175.33(12) 2_655 5_656 ?
O1 Ca1 O3 96.77(12) 2_655 6 ?
O1 Ca1 O1 85.14(19) 2_655 . ?
O5 P1 Ca1 27.46(13) . 7_656 ?
O5 P1 O2 107.7(2) . 5_666 ?
O5 P1 O4 105.26(19) . . ?
O6 P1 Ca1 94.67(14) . 7_656 ?
O6 P1 O5 118.6(2) . . ?
O6 P1 O2 109.0(2) . 5_666 ?
O6 P1 O4 111.4(2) . . ?
O2 P1 Ca1 132.22(15) 5_666 7_656 ?
O4 P1 Ca1 104.98(14) . 7_656 ?
O4 P1 O2 103.9(2) . 5_666 ?
Ca1 P2 Ca1 91.96(3) 5_656 . ?
O3 P2 Ca1 36.94(14) . 5_656 ?
O3 P2 Ca1 116.36(15) . . ?
O3 P2 O2 108.9(2) . . ?
O3 P2 O4 110.57(19) . . ?
O1 P2 Ca1 16.63(14) . . ?
O1 P2 Ca1 86.23(15) . 5_656 ?
O1 P2 O3 117.7(2) . . ?
O1 P2 O2 109.3(2) . . ?
O1 P2 O4 108.1(2) . . ?
O2 P2 Ca1 142.40(14) . 5_656 ?
O2 P2 Ca1 95.47(14) . . ?
O4 P2 Ca1 121.18(14) . . ?
O4 P2 Ca1 106.29(14) . 5_656 ?
O4 P2 O2 101.1(2) . . ?
Ca1 Mg1 Ca1 180.0 5_656 3_556 ?
O5 Mg1 Ca1 43.38(9) 6_566 3_556 ?
O5 Mg1 Ca1 43.38(9) 4_646 5_656 ?
O5 Mg1 Ca1 136.62(9) 4_646 3_556 ?
O5 Mg1 Ca1 136.62(9) 6_566 5_656 ?
O5 Mg1 O5 180.0 4_646 6_566 ?
O6 Mg1 Ca1 86.37(10) 7_657 5_656 ?
O6 Mg1 Ca1 93.63(10) 7_657 3_556 ?
O6 Mg1 Ca1 86.37(10) . 3_556 ?
O6 Mg1 Ca1 93.63(10) . 5_656 ?
O6 Mg1 O5 92.07(13) . 6_566 ?
O6 Mg1 O5 87.93(13) 7_657 6_566 ?
O6 Mg1 O5 87.93(13) . 4_646 ?
O6 Mg1 O5 92.07(13) 7_657 4_646 ?
O6 Mg1 O6 180.0 7_657 . ?
O6 Mg1 O3 89.26(13) 7_657 2_656 ?
O6 Mg1 O3 90.74(13) 7_657 8_556 ?
O6 Mg1 O3 90.74(13) . 2_656 ?
O6 Mg1 O3 89.26(13) . 8_556 ?
O3 Mg1 Ca1 134.97(10) 8_556 5_656 ?
O3 Mg1 Ca1 134.97(10) 2_656 3_556 ?
O3 Mg1 Ca1 45.03(10) 8_556 3_556 ?
O3 Mg1 Ca1 45.03(10) 2_656 5_656 ?
O3 Mg1 O5 88.03(13) 2_656 4_646 ?
O3 Mg1 O5 91.97(13) 2_656 6_566 ?
O3 Mg1 O5 88.03(13) 8_556 6_566 ?
O3 Mg1 O5 91.97(13) 8_556 4_646 ?
O3 Mg1 O3 180.00(6) 8_556 2_656 ?
P1 O5 Ca1 135.3(2) . 7_656 ?
P1 O5 Mg1 125.5(2) . 4_656 ?
Mg1 O5 Ca1 97.87(13) 4_656 7_656 ?
P1 O6 Mg1 162.0(2) . . ?
P2 O3 Ca1 120.76(19) . 5_656 ?
P2 O3 Mg1 126.9(2) . 2_656 ?
Mg1 O3 Ca1 96.56(13) 2_656 5_656 ?
P2 O1 Ca1 152.5(2) . . ?
P2 O2 P1 131.1(2) . 5_666 ?
P2 O4 P1 139.9(2) . . ?

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 P1 O5 Mg1 163.5(5) 7_656 . . 4_656 ?
Ca1 P1 O6 Mg1 -122.7(7) 7_656 . . . ?
Ca1 P1 O4 P2 166.1(3) 7_656 . . . ?
Ca1 P2 O3 Ca1 53.4(2) . . . 5_656 ?
Ca1 P2 O3 Mg1 -127.8(4) 5_656 . . 2_656 ?
Ca1 P2 O3 Mg1 -74.4(3) . . . 2_656 ?
Ca1 P2 O1 Ca1 109.9(5) 5_656 . . . ?
Ca1 P2 O2 P1 141.2(3) . . . 5_666 ?
Ca1 P2 O2 P1 40.8(5) 5_656 . . 5_666 ?
Ca1 P2 O4 P1 -155.0(3) . . . . ?
Ca1 P2 O4 P1 -52.4(4) 5_656 . . . ?
O5 P1 O6 Mg1 -136.9(7) . . . . ?
O5 P1 O4 P2 -165.4(4) . . . . ?
O6 P1 O5 Ca1 32.2(4) . . . 7_656 ?
O6 P1 O5 Mg1 -164.4(2) . . . 4_656 ?
O6 P1 O4 P2 64.9(4) . . . . ?
O3 P2 O1 Ca1 89.8(5) . . . . ?
O3 P2 O2 P1 20.9(4) . . . 5_666 ?
O3 P2 O4 P1 -13.6(5) . . . . ?
O1 P2 O3 Ca1 34.8(3) . . . 5_656 ?
O1 P2 O3 Mg1 -93.0(3) . . . 2_656 ?
O1 P2 O2 P1 150.7(3) . . . 5_666 ?
O1 P2 O4 P1 -143.7(4) . . . . ?
O2 P1 O5 Ca1 156.4(3) 5_666 . . 7_656 ?
O2 P1 O5 Mg1 -40.2(3) 5_666 . . 4_656 ?
O2 P1 O6 Mg1 99.5(8) 5_666 . . . ?
O2 P1 O4 P2 -52.3(4) 5_666 . . . ?
O2 P2 O3 Ca1 159.81(19) . . . 5_656 ?
O2 P2 O3 Mg1 32.0(3) . . . 2_656 ?
O2 P2 O1 Ca1 -35.0(6) . . . . ?
O2 P2 O4 P1 101.6(4) . . . . ?
O4 P1 O5 Ca1 -93.2(3) . . . 7_656 ?
O4 P1 O5 Mg1 70.2(3) . . . 4_656 ?
O4 P1 O6 Mg1 -14.6(8) . . . . ?
O4 P2 O3 Ca1 -90.0(2) . . . 5_656 ?
O4 P2 O3 Mg1 142.2(2) . . . 2_656 ?
O4 P2 O1 Ca1 -144.2(5) . . . . ?
O4 P2 O2 P1 -95.5(3) . . . 5_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_15105b
_database_code_depnum_ccdc_archive 'CCDC 2331746'
_audit_update_record             
;
2024-02-08 deposited with the CCDC.	2024-07-01 downloaded from the CCDC.
;
_audit_creation_date             2023-07-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al4 Cs3 O20 P5'
_chemical_formula_sum            'Al4 Cs3 O20 P5'
_chemical_formula_weight         981.50
_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'
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'
P P 0.1023 0.0942 '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                   13.4546(12)
_cell_length_b                   8.6450(8)
_cell_length_c                   19.0603(17)
_cell_angle_alpha                90
_cell_angle_beta                 107.136(3)
_cell_angle_gamma                90
_cell_volume                     2118.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2162
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.769
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6263
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1516 before and 0.0704 after correction.
The Ratio of minimum to maximum transmission is 0.8400.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15278
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         2.192
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3689
_reflns_number_total             4789
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.621
_refine_diff_density_min         -1.765
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       0.0010(2)
_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   1.063
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.063
_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)+(0.0288P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1057
_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
Cs1 Cs 0.80695(3) 0.72001(7) 0.17077(3) 0.03684(17) Uani 1 1 d . . . . .
Cs2 Cs 0.25447(4) 0.51379(6) 0.01934(3) 0.03897(16) Uani 1 1 d . . . . .
Cs3 Cs 0.26771(4) 0.00682(6) 0.05158(3) 0.03714(16) Uani 1 1 d . . . . .
P1 P 0.52834(12) 0.7957(2) 0.05079(9) 0.0177(3) Uani 1 1 d . . . . .
P2 P 0.81607(12) 0.2015(2) 0.16535(9) 0.0200(4) Uani 1 1 d . . . . .
P3 P 0.44483(13) 0.30399(19) 0.18853(9) 0.0181(3) Uani 1 1 d . . . . .
P4 P 0.49330(12) 0.28101(18) 0.45044(8) 0.0159(3) Uani 1 1 d . . . . .
P5 P 0.35578(12) -0.20618(18) 0.26127(9) 0.0141(3) Uani 1 1 d . . . . .
Al1 Al 0.51301(14) 0.6526(2) 0.19268(10) 0.0151(4) Uani 1 1 d . . . . .
Al2 Al 0.99754(14) 0.1188(2) 0.10323(10) 0.0158(4) Uani 1 1 d . . . . .
Al3 Al 0.58318(13) 0.1295(2) 0.10490(10) 0.0154(4) Uani 1 1 d . . . . .
Al4 Al 0.36928(13) 0.1490(2) 0.30513(10) 0.0130(4) Uani 1 1 d . . . . .
O1 O 0.6278(4) 0.7771(6) 0.0333(3) 0.0301(12) Uani 1 1 d . . . . .
O2 O 0.5221(4) 0.9507(5) 0.0911(3) 0.0245(10) Uani 1 1 d . . . . .
O3 O 0.4320(3) 0.7905(5) -0.0176(2) 0.0211(10) Uani 1 1 d . . . . .
O4 O 0.5086(4) 0.6670(5) 0.1019(2) 0.0244(10) Uani 1 1 d . . . . .
O5 O 0.7999(4) 0.3603(7) 0.1374(3) 0.0431(14) Uani 1 1 d . . . . .
O6 O 0.8887(3) 0.1041(6) 0.1328(3) 0.0279(11) Uani 1 1 d . . . . .
O7 O 0.8633(3) 0.1914(6) 0.2502(2) 0.0297(12) Uani 1 1 d . . . . .
O8 O 0.7143(3) 0.1053(6) 0.1488(2) 0.0261(11) Uani 1 1 d . . . . .
O9 O 0.4721(5) 0.4727(6) 0.2058(3) 0.0526(18) Uani 1 1 d . . . . .
O10 O 0.5332(4) 0.2374(6) 0.1625(3) 0.0337(12) Uani 1 1 d . . . . .
O11 O 0.3410(4) 0.2805(7) 0.1361(3) 0.0445(15) Uani 1 1 d . . . . .
O12 O 0.4549(4) 0.2270(5) 0.2633(3) 0.0248(11) Uani 1 1 d . . . . .
O13 O 0.4569(3) 0.4393(5) 0.4150(2) 0.0236(10) Uani 1 1 d . . . . .
O14 O 0.6051(4) 0.2555(6) 0.4624(3) 0.0306(12) Uani 1 1 d . . . . .
O15 O 0.4610(4) 0.2762(5) 0.5219(3) 0.0276(11) Uani 1 1 d . . . . .
O16 O 0.4223(4) 0.1595(5) 0.3998(3) 0.0251(10) Uani 1 1 d . . . . .
O17 O 0.4260(4) -0.2161(6) 0.2120(3) 0.0286(11) Uani 1 1 d . . . . .
O18 O 0.3975(4) -0.3014(6) 0.3299(3) 0.0330(12) Uani 1 1 d . . . . .
O19 O 0.2503(4) -0.2618(6) 0.2175(3) 0.0320(12) Uani 1 1 d . . . . .
O20 O 0.3468(4) -0.0408(5) 0.2819(3) 0.0371(13) 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
Cs1 P1 3.8287(17) . ?
Cs1 P2 3.9456(17) 2_655 ?
Cs1 P3 3.6871(17) 2_655 ?
Cs1 O1 3.033(5) . ?
Cs1 O5 3.170(6) . ?
Cs1 O6 3.637(5) 1_565 ?
Cs1 O7 3.101(4) 2_655 ?
Cs1 O8 3.538(5) 1_565 ?
Cs1 O8 3.671(5) 2_655 ?
Cs1 O10 3.274(5) 2_655 ?
Cs1 O12 3.079(5) 2_655 ?
Cs1 O14 3.116(5) 2_655 ?
Cs2 P2 4.1693(18) 3_665 ?
Cs2 P3 3.9219(17) . ?
Cs2 Al1 4.2051(19) . ?
Cs2 O1 3.282(5) 3_665 ?
Cs2 O3 3.594(4) . ?
Cs2 O4 3.570(5) . ?
Cs2 O5 3.058(6) 3_665 ?
Cs2 O11 2.974(6) . ?
Cs2 O14 3.058(5) 4_565 ?
Cs2 O15 3.582(5) 2 ?
Cs2 O16 3.432(5) 2 ?
Cs3 P1 3.9570(17) 1_545 ?
Cs3 P3 3.9277(18) . ?
Cs3 P4 4.0082(17) 2_545 ?
Cs3 O1 3.069(5) 3_665 ?
Cs3 O2 3.316(5) 1_545 ?
Cs3 O3 3.440(4) 1_545 ?
Cs3 O6 3.652(5) 3_655 ?
Cs3 O11 2.868(6) . ?
Cs3 O13 3.319(4) 2_545 ?
Cs3 O14 3.116(5) 4_565 ?
Cs3 O15 3.587(5) 2_545 ?
Cs3 O17 3.710(5) . ?
P1 O1 1.481(5) . ?
P1 O2 1.559(5) . ?
P1 O3 1.544(4) . ?
P1 O4 1.552(5) . ?
P2 O5 1.466(6) . ?
P2 O6 1.552(5) . ?
P2 O7 1.556(5) . ?
P2 O8 1.553(5) . ?
P3 O9 1.516(5) . ?
P3 O10 1.529(5) . ?
P3 O11 1.473(5) . ?
P3 O12 1.542(5) . ?
P4 O13 1.541(5) . ?
P4 O14 1.470(5) . ?
P4 O15 1.546(5) . ?
P4 O16 1.551(5) . ?
P5 O17 1.518(5) . ?
P5 O18 1.507(5) . ?
P5 O19 1.498(5) . ?
P5 O20 1.497(5) . ?
Al1 O4 1.719(5) . ?
Al1 O7 1.732(5) 2_655 ?
Al1 O9 1.693(5) . ?
Al1 O17 1.746(5) 1_565 ?
Al2 O6 1.721(5) . ?
Al2 O13 1.740(5) 2_645 ?
Al2 O15 1.738(5) 4_665 ?
Al2 O18 1.742(5) 2_655 ?
Al3 O2 1.734(5) 1_545 ?
Al3 O3 1.758(5) 3_665 ?
Al3 O8 1.727(5) . ?
Al3 O10 1.721(5) . ?
Al4 O12 1.720(5) . ?
Al4 O16 1.736(5) . ?
Al4 O19 1.720(5) 2 ?
Al4 O20 1.704(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
P1 Cs1 P2 85.10(4) . 2_655 ?
P3 Cs1 P1 156.69(4) 2_655 . ?
P3 Cs1 P2 86.19(4) 2_655 2_655 ?
O1 Cs1 P1 21.12(9) . . ?
O1 Cs1 P2 106.19(9) . 2_655 ?
O1 Cs1 P3 156.25(10) . 2_655 ?
O1 Cs1 O5 90.97(14) . . ?
O1 Cs1 O6 83.65(12) . 1_565 ?
O1 Cs1 O7 85.42(12) . 2_655 ?
O1 Cs1 O8 126.33(11) . 2_655 ?
O1 Cs1 O8 65.29(12) . 1_565 ?
O1 Cs1 O10 163.50(13) . 2_655 ?
O1 Cs1 O12 144.69(13) . 2_655 ?
O1 Cs1 O14 71.08(13) . 2_655 ?
O5 Cs1 P1 94.69(11) . . ?
O5 Cs1 P2 97.16(11) . 2_655 ?
O5 Cs1 P3 107.84(11) . 2_655 ?
O5 Cs1 O6 148.03(12) . 1_565 ?
O5 Cs1 O8 155.66(13) . 1_565 ?
O5 Cs1 O8 85.26(13) . 2_655 ?
O5 Cs1 O10 102.25(14) . 2_655 ?
O6 Cs1 P1 91.45(8) 1_565 . ?
O6 Cs1 P2 114.62(8) 1_565 2_655 ?
O6 Cs1 P3 72.71(8) 1_565 2_655 ?
O6 Cs1 O8 123.01(11) 1_565 2_655 ?
O7 Cs1 P1 64.55(9) 2_655 . ?
O7 Cs1 P2 21.52(9) 2_655 2_655 ?
O7 Cs1 P3 107.63(9) 2_655 2_655 ?
O7 Cs1 O5 92.12(14) 2_655 . ?
O7 Cs1 O6 118.66(12) 2_655 1_565 ?
O7 Cs1 O8 81.23(12) 2_655 1_565 ?
O7 Cs1 O8 41.46(11) 2_655 2_655 ?
O7 Cs1 O10 84.27(12) 2_655 2_655 ?
O7 Cs1 O14 156.37(12) 2_655 2_655 ?
O8 Cs1 P1 61.28(7) 1_565 . ?
O8 Cs1 P1 105.85(7) 2_655 . ?
O8 Cs1 P2 23.17(7) 2_655 2_655 ?
O8 Cs1 P2 85.21(8) 1_565 2_655 ?
O8 Cs1 P3 71.06(7) 2_655 2_655 ?
O8 Cs1 P3 96.48(8) 1_565 2_655 ?
O8 Cs1 O6 39.98(10) 1_565 1_565 ?
O8 Cs1 O8 104.08(9) 1_565 2_655 ?
O10 Cs1 P1 145.04(9) 2_655 . ?
O10 Cs1 P2 62.76(9) 2_655 2_655 ?
O10 Cs1 P3 24.47(9) 2_655 2_655 ?
O10 Cs1 O6 90.04(11) 2_655 1_565 ?
O10 Cs1 O8 46.61(11) 2_655 2_655 ?
O10 Cs1 O8 100.35(12) 2_655 1_565 ?
O12 Cs1 P1 163.46(9) 2_655 . ?
O12 Cs1 P2 107.85(9) 2_655 2_655 ?
O12 Cs1 P3 24.28(8) 2_655 2_655 ?
O12 Cs1 O5 93.85(13) 2_655 . ?
O12 Cs1 O6 73.96(12) 2_655 1_565 ?
O12 Cs1 O7 129.23(12) 2_655 2_655 ?
O12 Cs1 O8 108.54(11) 2_655 1_565 ?
O12 Cs1 O8 88.95(11) 2_655 2_655 ?
O12 Cs1 O10 45.23(12) 2_655 2_655 ?
O12 Cs1 O14 74.40(12) 2_655 2_655 ?
O14 Cs1 P1 92.10(9) 2_655 . ?
O14 Cs1 P2 175.99(10) 2_655 2_655 ?
O14 Cs1 P3 95.34(9) 2_655 2_655 ?
O14 Cs1 O5 85.92(14) 2_655 . ?
O14 Cs1 O6 62.50(11) 2_655 1_565 ?
O14 Cs1 O8 160.56(11) 2_655 2_655 ?
O14 Cs1 O8 90.92(12) 2_655 1_565 ?
O14 Cs1 O10 119.18(12) 2_655 2_655 ?
Cs1 Cs2 P2 66.43(3) 3_665 3_665 ?
Cs1 Cs2 Al1 139.03(3) 3_665 . ?
P2 Cs2 Al1 115.13(4) 3_665 . ?
P3 Cs2 Cs1 114.83(3) . 3_665 ?
P3 Cs2 P2 153.94(4) . 3_665 ?
P3 Cs2 Al1 45.36(4) . . ?
O1 Cs2 Cs1 47.81(9) 3_665 3_665 ?
O1 Cs2 P2 101.81(9) 3_665 3_665 ?
O1 Cs2 P3 68.89(9) 3_665 . ?
O1 Cs2 Al1 95.56(9) 3_665 . ?
O1 Cs2 O3 92.41(11) 3_665 . ?
O1 Cs2 O4 86.17(11) 3_665 . ?
O1 Cs2 O15 148.28(12) 3_665 2 ?
O1 Cs2 O16 151.52(12) 3_665 2 ?
O3 Cs2 Cs1 97.49(7) . 3_665 ?
O3 Cs2 P2 56.00(7) . 3_665 ?
O3 Cs2 P3 99.10(7) . . ?
O3 Cs2 Al1 61.32(7) . . ?
O4 Cs2 Cs1 119.99(7) . 3_665 ?
O4 Cs2 P2 95.92(7) . 3_665 ?
O4 Cs2 P3 60.05(7) . . ?
O4 Cs2 Al1 23.79(7) . . ?
O4 Cs2 O3 39.99(10) . . ?
O4 Cs2 O15 118.02(11) . 2 ?
O5 Cs2 Cs1 51.07(11) 3_665 3_665 ?
O5 Cs2 P2 15.39(11) 3_665 3_665 ?
O5 Cs2 P3 151.40(11) 3_665 . ?
O5 Cs2 Al1 124.77(11) 3_665 . ?
O5 Cs2 O1 88.42(14) 3_665 3_665 ?
O5 Cs2 O3 63.48(12) 3_665 . ?
O5 Cs2 O4 102.75(12) 3_665 . ?
O5 Cs2 O15 67.36(13) 3_665 2 ?
O5 Cs2 O16 108.05(13) 3_665 2 ?
O11 Cs2 Cs1 105.36(12) . 3_665 ?
O11 Cs2 P2 166.78(11) . 3_665 ?
O11 Cs2 P3 19.01(11) . . ?
O11 Cs2 Al1 63.58(12) . . ?
O11 Cs2 O1 65.88(14) . 3_665 ?
O11 Cs2 O3 117.51(13) . . ?
O11 Cs2 O4 79.00(13) . . ?
O11 Cs2 O5 154.19(16) . 3_665 ?
O11 Cs2 O14 79.67(15) . 4_565 ?
O11 Cs2 O15 134.95(13) . 2 ?
O11 Cs2 O16 94.76(13) . 2 ?
O14 Cs2 Cs1 50.05(10) 4_565 3_665 ?
O14 Cs2 P2 100.80(10) 4_565 3_665 ?
O14 Cs2 P3 98.14(10) 4_565 . ?
O14 Cs2 Al1 143.24(10) 4_565 . ?
O14 Cs2 O1 68.55(13) 4_565 3_665 ?
O14 Cs2 O3 147.42(12) 4_565 . ?
O14 Cs2 O4 151.97(12) 4_565 . ?
O14 Cs2 O5 88.92(14) 4_565 3_665 ?
O14 Cs2 O15 89.96(12) 4_565 2 ?
O14 Cs2 O16 88.21(12) 4_565 2 ?
O15 Cs2 Cs1 100.54(8) 2 3_665 ?
O15 Cs2 P2 58.18(8) 2 3_665 ?
O15 Cs2 P3 139.78(8) 2 . ?
O15 Cs2 Al1 114.85(8) 2 . ?
O15 Cs2 O3 94.42(11) 2 . ?
O16 Cs2 Cs1 127.18(8) 2 3_665 ?
O16 Cs2 P2 98.45(8) 2 3_665 ?
O16 Cs2 P3 99.88(8) 2 . ?
O16 Cs2 Al1 93.70(8) 2 . ?
O16 Cs2 O3 115.59(11) 2 . ?
O16 Cs2 O4 111.48(11) 2 . ?
O16 Cs2 O15 40.77(11) 2 2 ?
P1 Cs3 P4 123.39(4) 1_545 2_545 ?
P3 Cs3 P1 86.52(4) . 1_545 ?
P3 Cs3 P4 133.10(4) . 2_545 ?
O1 Cs3 P1 74.63(9) 3_665 1_545 ?
O1 Cs3 P3 70.71(10) 3_665 . ?
O1 Cs3 P4 145.82(9) 3_665 2_545 ?
O1 Cs3 O2 66.84(12) 3_665 1_545 ?
O1 Cs3 O3 71.54(12) 3_665 1_545 ?
O1 Cs3 O6 82.90(12) 3_665 3_655 ?
O1 Cs3 O13 142.41(12) 3_665 2_545 ?
O1 Cs3 O14 70.61(13) 3_665 4_565 ?
O1 Cs3 O15 127.31(12) 3_665 2_545 ?
O1 Cs3 O17 120.65(12) 3_665 . ?
O2 Cs3 P1 22.62(8) 1_545 1_545 ?
O2 Cs3 P3 63.98(8) 1_545 . ?
O2 Cs3 P4 140.68(8) 1_545 2_545 ?
O2 Cs3 O3 43.18(10) 1_545 1_545 ?
O2 Cs3 O6 116.34(11) 1_545 3_655 ?
O2 Cs3 O13 150.22(11) 1_545 2_545 ?
O2 Cs3 O15 135.78(11) 1_545 2_545 ?
O2 Cs3 O17 55.48(10) 1_545 . ?
O3 Cs3 P1 22.75(7) 1_545 1_545 ?
O3 Cs3 P3 106.12(8) 1_545 . ?
O3 Cs3 P4 113.06(8) 1_545 2_545 ?
O3 Cs3 O6 75.04(10) 1_545 3_655 ?
O3 Cs3 O15 97.05(10) 1_545 2_545 ?
O3 Cs3 O17 75.86(10) 1_545 . ?
O6 Cs3 P1 97.78(8) 3_655 1_545 ?
O6 Cs3 P3 151.16(8) 3_655 . ?
O6 Cs3 P4 66.92(7) 3_655 2_545 ?
O6 Cs3 O17 133.22(11) 3_655 . ?
O11 Cs3 P1 102.96(11) . 1_545 ?
O11 Cs3 P3 17.55(11) . . ?
O11 Cs3 P4 124.21(11) . 2_545 ?
O11 Cs3 O1 70.05(15) . 3_665 ?
O11 Cs3 O2 80.36(13) . 1_545 ?
O11 Cs3 O3 120.68(13) . 1_545 ?
O11 Cs3 O6 139.64(14) . 3_655 ?
O11 Cs3 O13 102.64(13) . 2_545 ?
O11 Cs3 O14 80.33(14) . 4_565 ?
O11 Cs3 O15 142.26(13) . 2_545 ?
O11 Cs3 O17 86.96(13) . . ?
O13 Cs3 P1 141.06(8) 2_545 1_545 ?
O13 Cs3 P3 113.33(8) 2_545 . ?
O13 Cs3 P4 21.78(8) 2_545 2_545 ?
O13 Cs3 O3 134.60(11) 2_545 1_545 ?
O13 Cs3 O6 80.75(10) 2_545 3_655 ?
O13 Cs3 O15 41.58(10) 2_545 2_545 ?
O13 Cs3 O17 94.85(11) 2_545 . ?
O14 Cs3 P1 141.52(10) 4_565 1_545 ?
O14 Cs3 P3 97.02(9) 4_565 . ?
O14 Cs3 P4 80.99(9) 4_565 2_545 ?
O14 Cs3 O2 137.08(12) 4_565 1_545 ?
O14 Cs3 O3 125.22(12) 4_565 1_545 ?
O14 Cs3 O6 62.31(12) 4_565 3_655 ?
O14 Cs3 O13 71.81(12) 4_565 2_545 ?
O14 Cs3 O15 76.69(12) 4_565 2_545 ?
O14 Cs3 O17 158.84(12) 4_565 . ?
O15 Cs3 P1 113.68(8) 2_545 1_545 ?
O15 Cs3 P3 154.91(8) 2_545 . ?
O15 Cs3 P4 22.63(7) 2_545 2_545 ?
O15 Cs3 O6 45.07(10) 2_545 3_655 ?
O15 Cs3 O17 104.54(11) 2_545 . ?
O17 Cs3 P1 57.95(7) . 1_545 ?
O17 Cs3 P3 72.76(8) . . ?
O17 Cs3 P4 92.49(8) . 2_545 ?
Cs1 P1 Cs3 71.71(3) . 3_665 ?
Cs1 P1 Cs3 142.12(5) . 1_565 ?
Cs3 P1 Cs3 121.25(4) 1_565 3_665 ?
O1 P1 Cs1 47.6(2) . . ?
O1 P1 Cs3 155.8(2) . 1_565 ?
O1 P1 Cs3 34.5(2) . 3_665 ?
O1 P1 O2 112.9(3) . . ?
O1 P1 O3 113.4(3) . . ?
O1 P1 O4 113.4(3) . . ?
O2 P1 Cs1 92.18(18) . . ?
O2 P1 Cs3 54.91(18) . 1_565 ?
O2 P1 Cs3 90.99(17) . 3_665 ?
O3 P1 Cs1 158.40(18) . . ?
O3 P1 Cs3 59.47(17) . 1_565 ?
O3 P1 Cs3 96.98(17) . 3_665 ?
O3 P1 O2 106.7(3) . . ?
O3 P1 O4 104.6(3) . . ?
O4 P1 Cs1 79.72(18) . . ?
O4 P1 Cs3 90.71(19) . 1_565 ?
O4 P1 Cs3 147.62(19) . 3_665 ?
O4 P1 O2 105.3(2) . . ?
Cs1 P2 Cs1 89.92(4) 2_645 1_545 ?
Cs1 P2 Cs2 127.56(4) 1_545 3_665 ?
Cs1 P2 Cs2 126.89(5) 2_645 3_665 ?
O5 P2 Cs1 160.5(2) . 1_545 ?
O5 P2 Cs1 101.5(2) . 2_645 ?
O5 P2 Cs2 33.6(2) . 3_665 ?
O5 P2 O6 114.0(3) . . ?
O5 P2 O7 113.7(3) . . ?
O5 P2 O8 113.6(3) . . ?
O6 P2 Cs1 59.62(19) . 1_545 ?
O6 P2 Cs1 143.1(2) . 2_645 ?
O6 P2 Cs2 89.78(19) . 3_665 ?
O6 P2 O7 105.8(3) . . ?
O6 P2 O8 104.5(3) . . ?
O7 P2 Cs1 85.7(2) . 1_545 ?
O7 P2 Cs1 46.99(17) . 2_645 ?
O7 P2 Cs2 146.3(2) . 3_665 ?
O8 P2 Cs1 68.42(18) . 2_645 ?
O8 P2 Cs1 55.91(19) . 1_545 ?
O8 P2 Cs2 100.17(18) . 3_665 ?
O8 P2 O7 104.3(3) . . ?
Cs1 P3 Cs2 157.11(5) 2_645 . ?
Cs1 P3 Cs3 126.64(5) 2_645 . ?
Cs2 P3 Cs3 68.57(3) . . ?
O9 P3 Cs1 85.5(3) . 2_645 ?
O9 P3 Cs2 78.0(3) . . ?
O9 P3 Cs3 146.5(3) . . ?
O9 P3 O10 105.7(3) . . ?
O9 P3 O12 105.3(3) . . ?
O10 P3 Cs1 62.5(2) . 2_645 ?
O10 P3 Cs2 106.8(2) . . ?
O10 P3 Cs3 85.1(2) . . ?
O10 P3 O12 105.8(3) . . ?
O11 P3 Cs1 160.3(3) . 2_645 ?
O11 P3 Cs2 41.1(2) . . ?
O11 P3 Cs3 35.9(2) . . ?
O11 P3 O9 113.6(4) . . ?
O11 P3 O10 113.6(3) . . ?
O11 P3 O12 112.0(3) . . ?
O12 P3 Cs1 55.18(18) . 2_645 ?
O12 P3 Cs2 144.84(19) . . ?
O12 P3 Cs3 101.69(19) . . ?
Cs1 P4 Cs2 133.33(4) 2_645 2_545 ?
Cs1 P4 Cs2 57.95(2) 2_645 4_666 ?
Cs1 P4 Cs3 70.58(3) 2_645 4_666 ?
Cs2 P4 Cs2 104.17(4) 4_666 2_545 ?
Cs3 P4 Cs1 141.49(4) 2 2_645 ?
Cs3 P4 Cs2 64.45(3) 4_666 4_666 ?
Cs3 P4 Cs2 160.55(4) 2 4_666 ?
Cs3 P4 Cs2 62.88(3) 2 2_545 ?
Cs3 P4 Cs2 145.46(4) 4_666 2_545 ?
Cs3 P4 Cs3 117.11(4) 2 4_666 ?
O13 P4 Cs1 92.52(18) . 2_645 ?
O13 P4 Cs2 143.11(18) . 4_666 ?
O13 P4 Cs2 112.53(18) . 2_545 ?
O13 P4 Cs3 86.22(18) . 4_666 ?
O13 P4 Cs3 53.05(18) . 2 ?
O13 P4 O15 105.9(3) . . ?
O13 P4 O16 105.7(3) . . ?
O14 P4 Cs1 41.5(2) . 2_645 ?
O14 P4 Cs2 135.1(2) . 2_545 ?
O14 P4 Cs2 30.9(2) . 4_666 ?
O14 P4 Cs3 158.2(2) . 2 ?
O14 P4 Cs3 41.3(2) . 4_666 ?
O14 P4 O13 112.3(3) . . ?
O14 P4 O15 113.5(3) . . ?
O14 P4 O16 114.2(3) . . ?
O15 P4 Cs1 154.4(2) . 2_645 ?
O15 P4 Cs2 55.18(19) . 2_545 ?
O15 P4 Cs2 97.7(2) . 4_666 ?
O15 P4 Cs3 63.2(2) . 2 ?
O15 P4 Cs3 92.64(19) . 4_666 ?
O15 P4 O16 104.4(3) . . ?
O16 P4 Cs1 87.00(18) . 2_645 ?
O16 P4 Cs2 49.41(18) . 2_545 ?
O16 P4 Cs2 95.08(19) . 4_666 ?
O16 P4 Cs3 86.92(19) . 2 ?
O16 P4 Cs3 155.24(19) . 4_666 ?
O17 P5 Cs3 59.56(19) . . ?
O18 P5 Cs3 169.9(2) . . ?
O18 P5 O17 111.4(3) . . ?
O19 P5 Cs3 70.0(2) . . ?
O19 P5 O17 107.3(3) . . ?
O19 P5 O18 111.0(3) . . ?
O20 P5 Cs3 79.1(2) . . ?
O20 P5 O17 109.2(3) . . ?
O20 P5 O18 109.4(3) . . ?
O20 P5 O19 108.4(3) . . ?
Cs1 Al1 Cs2 123.69(4) . . ?
O4 Al1 Cs1 68.84(16) . . ?
O4 Al1 Cs2 56.91(16) . . ?
O4 Al1 O7 111.2(2) . 2_655 ?
O4 Al1 O17 109.8(2) . 1_565 ?
O7 Al1 Cs1 42.83(15) 2_655 . ?
O7 Al1 Cs2 165.56(18) 2_655 . ?
O7 Al1 O17 108.7(3) 2_655 1_565 ?
O9 Al1 Cs1 120.4(2) . . ?
O9 Al1 Cs2 67.9(2) . . ?
O9 Al1 O4 107.4(3) . . ?
O9 Al1 O7 112.3(3) . 2_655 ?
O9 Al1 O17 107.4(3) . 1_565 ?
O17 Al1 Cs1 130.54(18) 1_565 . ?
O17 Al1 Cs2 84.27(18) 1_565 . ?
Cs3 Al2 Cs3 114.19(4) 3_655 1_655 ?
O6 Al2 Cs3 64.34(17) . 3_655 ?
O6 Al2 Cs3 161.66(19) . 1_655 ?
O6 Al2 O13 112.5(2) . 2_645 ?
O6 Al2 O15 106.6(2) . 4_665 ?
O6 Al2 O18 112.0(2) . 2_655 ?
O13 Al2 Cs3 50.23(16) 2_645 1_655 ?
O13 Al2 Cs3 84.38(16) 2_645 3_655 ?
O13 Al2 O18 104.0(3) 2_645 2_655 ?
O15 Al2 Cs3 62.18(18) 4_665 3_655 ?
O15 Al2 Cs3 86.97(17) 4_665 1_655 ?
O15 Al2 O13 108.1(2) 4_665 2_645 ?
O15 Al2 O18 113.7(3) 4_665 2_655 ?
O18 Al2 Cs3 171.6(2) 2_655 3_655 ?
O18 Al2 Cs3 71.83(18) 2_655 1_655 ?
Cs1 Al3 Cs3 108.88(4) 2_645 . ?
Cs1 Al3 Cs3 132.73(4) 2_645 3_655 ?
Cs3 Al3 Cs3 114.54(4) . 3_655 ?
O2 Al3 Cs1 109.41(16) 1_545 2_645 ?
O2 Al3 Cs3 86.94(16) 1_545 3_655 ?
O2 Al3 Cs3 48.54(16) 1_545 . ?
O2 Al3 O3 106.8(2) 1_545 3_665 ?
O3 Al3 Cs1 143.62(17) 3_665 2_645 ?
O3 Al3 Cs3 92.47(15) 3_665 . ?
O3 Al3 Cs3 52.25(15) 3_665 3_655 ?
O8 Al3 Cs1 61.51(16) . 2_645 ?
O8 Al3 Cs3 71.25(16) . 3_655 ?
O8 Al3 Cs3 154.38(18) . . ?
O8 Al3 O2 109.7(2) . 1_545 ?
O8 Al3 O3 108.9(2) . 3_665 ?
O10 Al3 Cs1 47.99(18) . 2_645 ?
O10 Al3 Cs3 74.58(18) . . ?
O10 Al3 Cs3 163.3(2) . 3_655 ?
O10 Al3 O2 108.8(3) . 1_545 ?
O10 Al3 O3 115.6(3) . 3_665 ?
O10 Al3 O8 107.0(3) . . ?
Cs1 Al4 Cs2 124.59(4) 2_645 2_545 ?
O12 Al4 Cs1 36.45(16) . 2_645 ?
O12 Al4 Cs2 158.42(18) . 2_545 ?
O12 Al4 O16 109.6(2) . . ?
O12 Al4 O19 114.4(3) . 2 ?
O16 Al4 Cs1 77.76(16) . 2_645 ?
O16 Al4 Cs2 48.88(16) . 2_545 ?
O19 Al4 Cs1 143.92(19) 2 2_645 ?
O19 Al4 Cs2 76.68(18) 2 2_545 ?
O19 Al4 O16 107.7(3) 2 . ?
O20 Al4 Cs1 105.2(2) . 2_645 ?
O20 Al4 Cs2 82.02(19) . 2_545 ?
O20 Al4 O12 110.4(3) . . ?
O20 Al4 O16 107.9(3) . . ?
O20 Al4 O19 106.6(3) . 2 ?
Cs1 O1 Cs2 78.90(11) . 3_665 ?
Cs1 O1 Cs3 100.59(14) . 3_665 ?
Cs3 O1 Cs2 88.19(12) 3_665 3_665 ?
P1 O1 Cs1 111.3(2) . . ?
P1 O1 Cs2 134.6(3) . 3_665 ?
P1 O1 Cs3 129.6(3) . 3_665 ?
P1 O2 Cs3 102.5(2) . 1_565 ?
P1 O2 Al3 138.5(3) . 1_565 ?
Al3 O2 Cs3 108.4(2) 1_565 1_565 ?
Cs3 O3 Cs2 75.39(9) 1_565 . ?
P1 O3 Cs2 107.2(2) . . ?
P1 O3 Cs3 97.8(2) . 1_565 ?
P1 O3 Al3 128.5(3) . 3_665 ?
Al3 O3 Cs2 123.28(19) 3_665 . ?
Al3 O3 Cs3 103.91(19) 3_665 1_565 ?
P1 O4 Cs2 108.0(2) . . ?
P1 O4 Al1 136.2(3) . . ?
Al1 O4 Cs2 99.30(19) . . ?
Cs2 O5 Cs1 80.30(13) 3_665 . ?
P2 O5 Cs1 148.6(3) . . ?
P2 O5 Cs2 131.0(3) . 3_665 ?
Cs1 O6 Cs3 80.18(10) 1_545 3_655 ?
P2 O6 Cs1 98.8(2) . 1_545 ?
P2 O6 Cs3 106.0(2) . 3_655 ?
P2 O6 Al2 142.0(4) . . ?
Al2 O6 Cs1 118.0(2) . 1_545 ?
Al2 O6 Cs3 90.53(18) . 3_655 ?
P2 O7 Cs1 111.5(2) . 2_645 ?
P2 O7 Al1 133.4(3) . 2_645 ?
Al1 O7 Cs1 114.9(2) 2_645 2_645 ?
Cs1 O8 Cs1 105.38(12) 1_545 2_645 ?
P2 O8 Cs1 88.4(2) . 2_645 ?
P2 O8 Cs1 102.8(2) . 1_545 ?
P2 O8 Al3 138.3(3) . . ?
Al3 O8 Cs1 116.4(2) . 1_545 ?
Al3 O8 Cs1 94.06(18) . 2_645 ?
P3 O9 Al1 156.9(4) . . ?
P3 O10 Cs1 93.1(2) . 2_645 ?
P3 O10 Al3 153.9(4) . . ?
Al3 O10 Cs1 109.0(2) . 2_645 ?
Cs3 O11 Cs2 98.35(16) . . ?
P3 O11 Cs2 119.9(3) . . ?
P3 O11 Cs3 126.5(3) . . ?
P3 O12 Cs1 100.5(2) . 2_645 ?
P3 O12 Al4 135.2(3) . . ?
Al4 O12 Cs1 124.2(2) . 2_645 ?
P4 O13 Cs3 105.2(2) . 2 ?
P4 O13 Al2 142.6(3) . 2_655 ?
Al2 O13 Cs3 106.00(19) 2_655 2 ?
Cs2 O14 Cs1 81.17(12) 4_666 2_645 ?
Cs2 O14 Cs3 91.48(13) 4_666 4_666 ?
Cs3 O14 Cs1 97.75(14) 4_666 2_645 ?
P4 O14 Cs1 120.3(3) . 2_645 ?
P4 O14 Cs2 134.8(3) . 4_666 ?
P4 O14 Cs3 120.5(3) . 4_666 ?
Cs2 O15 Cs3 73.76(10) 2_545 2 ?
P4 O15 Cs2 104.1(2) . 2_545 ?
P4 O15 Cs3 94.2(2) . 2 ?
P4 O15 Al2 133.8(3) . 4_566 ?
Al2 O15 Cs2 121.6(2) 4_566 2_545 ?
Al2 O15 Cs3 92.44(19) 4_566 2 ?
P4 O16 Cs2 110.5(2) . 2_545 ?
P4 O16 Al4 132.2(3) . . ?
Al4 O16 Cs2 108.72(19) . 2_545 ?
P5 O17 Cs3 99.8(2) . . ?
P5 O17 Al1 138.2(3) . 1_545 ?
Al1 O17 Cs3 114.9(2) 1_545 . ?
P5 O18 Al2 150.0(4) . 2_645 ?
P5 O19 Al4 161.0(4) . 2_545 ?
P5 O20 Al4 165.1(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
Cs1 P1 O1 Cs2 95.4(4) . . . 3_665 ?
Cs1 P1 O1 Cs3 -125.4(4) . . . 3_665 ?
Cs1 P1 O2 Cs3 -159.81(11) . . . 1_565 ?
Cs1 P1 O2 Al3 62.7(5) . . . 1_565 ?
Cs1 P1 O3 Cs2 104.0(5) . . . . ?
Cs1 P1 O3 Cs3 -179.0(4) . . . 1_565 ?
Cs1 P1 O3 Al3 -64.2(7) . . . 3_665 ?
Cs1 P1 O4 Cs2 -163.36(16) . . . . ?
Cs1 P1 O4 Al1 70.9(4) . . . . ?
Cs1 P2 O5 Cs1 167.6(2) 1_545 . . . ?
Cs1 P2 O5 Cs1 43.1(6) 2_645 . . . ?
Cs1 P2 O5 Cs2 -143.3(3) 2_645 . . 3_665 ?
Cs1 P2 O5 Cs2 -18.8(10) 1_545 . . 3_665 ?
Cs1 P2 O6 Cs1 38.5(3) 2_645 . . 1_545 ?
Cs1 P2 O6 Cs3 82.23(16) 1_545 . . 3_655 ?
Cs1 P2 O6 Cs3 120.7(2) 2_645 . . 3_655 ?
Cs1 P2 O6 Al2 -126.9(4) 2_645 . . . ?
Cs1 P2 O6 Al2 -165.4(6) 1_545 . . . ?
Cs1 P2 O7 Cs1 -94.0(2) 1_545 . . 2_645 ?
Cs1 P2 O7 Al1 79.9(5) 1_545 . . 2_645 ?
Cs1 P2 O7 Al1 173.8(7) 2_645 . . 2_645 ?
Cs1 P2 O8 Cs1 105.41(15) 1_545 . . 2_645 ?
Cs1 P2 O8 Cs1 -105.41(15) 2_645 . . 1_545 ?
Cs1 P2 O8 Al3 94.3(5) 2_645 . . . ?
Cs1 P2 O8 Al3 -160.3(5) 1_545 . . . ?
Cs1 P3 O9 Al1 104.3(13) 2_645 . . . ?
Cs1 P3 O10 Al3 148.4(9) 2_645 . . . ?
Cs1 P3 O11 Cs2 -162.8(4) 2_645 . . . ?
Cs1 P3 O11 Cs3 -33.5(9) 2_645 . . . ?
Cs1 P3 O12 Al4 -176.1(5) 2_645 . . . ?
Cs1 P4 O13 Cs3 161.26(12) 2_645 . . 2 ?
Cs1 P4 O13 Al2 -53.2(5) 2_645 . . 2_655 ?
Cs1 P4 O14 Cs2 -109.3(5) 2_645 . . 4_666 ?
Cs1 P4 O14 Cs3 121.8(4) 2_645 . . 4_666 ?
Cs1 P4 O15 Cs2 -118.9(4) 2_645 . . 2_545 ?
Cs1 P4 O15 Cs3 166.8(3) 2_645 . . 2 ?
Cs1 P4 O15 Al2 69.4(7) 2_645 . . 4_566 ?
Cs1 P4 O16 Cs2 161.77(16) 2_645 . . 2_545 ?
Cs1 P4 O16 Al4 -55.0(4) 2_645 . . . ?
Cs1 Al1 O4 Cs2 164.21(16) . . . . ?
Cs1 Al1 O4 P1 -67.3(4) . . . . ?
Cs1 Al1 O9 P3 -58.9(14) . . . . ?
Cs1 Al3 O8 Cs1 109.4(2) 2_645 . . 1_545 ?
Cs1 Al3 O8 P2 -92.2(5) 2_645 . . . ?
Cs1 Al3 O10 P3 -146.4(10) 2_645 . . . ?
Cs1 Al4 O12 P3 175.3(6) 2_645 . . . ?
Cs1 Al4 O16 Cs2 -163.83(17) 2_645 . . 2_545 ?
Cs1 Al4 O16 P4 52.4(4) 2_645 . . . ?
Cs1 Al4 O20 P5 -4.8(16) 2_645 . . . ?
Cs2 P2 O5 Cs1 -173.7(9) 3_665 . . . ?
Cs2 P2 O6 Cs1 -135.15(10) 3_665 . . 1_545 ?
Cs2 P2 O6 Cs3 -52.92(14) 3_665 . . 3_655 ?
Cs2 P2 O6 Al2 59.5(5) 3_665 . . . ?
Cs2 P2 O7 Cs1 94.6(3) 3_665 . . 2_645 ?
Cs2 P2 O7 Al1 -91.6(5) 3_665 . . 2_645 ?
Cs2 P2 O8 Cs1 -125.79(7) 3_665 . . 2_645 ?
Cs2 P2 O8 Cs1 128.79(10) 3_665 . . 1_545 ?
Cs2 P2 O8 Al3 -31.5(5) 3_665 . . . ?
Cs2 P3 O9 Al1 -59.8(13) . . . . ?
Cs2 P3 O10 Cs1 158.10(7) . . . 2_645 ?
Cs2 P3 O10 Al3 -53.5(9) . . . . ?
Cs2 P3 O11 Cs3 129.3(5) . . . . ?
Cs2 P3 O12 Cs1 -163.98(19) . . . 2_645 ?
Cs2 P3 O12 Al4 20.0(7) . . . . ?
Cs2 P4 O13 Cs3 21.6(2) 2_545 . . 2 ?
Cs2 P4 O13 Cs3 -164.47(15) 4_666 . . 2 ?
Cs2 P4 O13 Al2 167.2(4) 2_545 . . 2_655 ?
Cs2 P4 O13 Al2 -18.9(7) 4_666 . . 2_655 ?
Cs2 P4 O14 Cs1 109.3(5) 4_666 . . 2_645 ?
Cs2 P4 O14 Cs1 109.5(3) 2_545 . . 2_645 ?
Cs2 P4 O14 Cs2 0.1(6) 2_545 . . 4_666 ?
Cs2 P4 O14 Cs3 -128.8(2) 2_545 . . 4_666 ?
Cs2 P4 O14 Cs3 -128.9(5) 4_666 . . 4_666 ?
Cs2 P4 O15 Cs2 -101.94(13) 4_666 . . 2_545 ?
Cs2 P4 O15 Cs3 -74.30(14) 2_545 . . 2 ?
Cs2 P4 O15 Cs3 -176.24(7) 4_666 . . 2 ?
Cs2 P4 O15 Al2 86.3(4) 4_666 . . 4_566 ?
Cs2 P4 O15 Al2 -171.7(6) 2_545 . . 4_566 ?
Cs2 P4 O16 Cs2 104.33(15) 4_666 . . 2_545 ?
Cs2 P4 O16 Al4 143.3(5) 2_545 . . . ?
Cs2 P4 O16 Al4 -112.4(4) 4_666 . . . ?
Cs2 Al1 O4 P1 128.5(5) . . . . ?
Cs2 Al1 O9 P3 58.3(12) . . . . ?
Cs2 Al4 O12 Cs1 34.4(6) 2_545 . . 2_645 ?
Cs2 Al4 O12 P3 -150.3(3) 2_545 . . . ?
Cs2 Al4 O16 P4 -143.8(5) 2_545 . . . ?
Cs2 Al4 O20 P5 -128.6(16) 2_545 . . . ?
Cs3 P1 O1 Cs1 125.4(4) 3_665 . . . ?
Cs3 P1 O1 Cs1 125.0(4) 1_565 . . . ?
Cs3 P1 O1 Cs2 -139.2(6) 3_665 . . 3_665 ?
Cs3 P1 O1 Cs2 -139.5(3) 1_565 . . 3_665 ?
Cs3 P1 O1 Cs3 -0.3(8) 1_565 . . 3_665 ?
Cs3 P1 O2 Cs3 128.46(12) 3_665 . . 1_565 ?
Cs3 P1 O2 Al3 -9.0(5) 3_665 . . 1_565 ?
Cs3 P1 O2 Al3 -137.5(5) 1_565 . . 1_565 ?
Cs3 P1 O3 Cs2 -77.04(14) 1_565 . . . ?
Cs3 P1 O3 Cs2 160.65(11) 3_665 . . . ?
Cs3 P1 O3 Cs3 -122.31(9) 3_665 . . 1_565 ?
Cs3 P1 O3 Al3 114.7(4) 1_565 . . 3_665 ?
Cs3 P1 O3 Al3 -7.6(4) 3_665 . . 3_665 ?
Cs3 P1 O4 Cs2 -135.2(2) 3_665 . . . ?
Cs3 P1 O4 Cs2 53.51(14) 1_565 . . . ?
Cs3 P1 O4 Al1 -72.2(4) 1_565 . . . ?
Cs3 P1 O4 Al1 99.1(5) 3_665 . . . ?
Cs3 P3 O9 Al1 -61.0(15) . . . . ?
Cs3 P3 O10 Cs1 -136.02(12) . . . 2_645 ?
Cs3 P3 O10 Al3 12.4(8) . . . . ?
Cs3 P3 O11 Cs2 -129.3(5) . . . . ?
Cs3 P3 O12 Cs1 126.75(11) . . . 2_645 ?
Cs3 P3 O12 Al4 -49.3(5) . . . . ?
Cs3 P4 O13 Cs3 -128.40(14) 4_666 . . 2 ?
Cs3 P4 O13 Al2 17.1(5) 4_666 . . 2_655 ?
Cs3 P4 O13 Al2 145.6(6) 2 . . 2_655 ?
Cs3 P4 O14 Cs1 -110.6(5) 2 . . 2_645 ?
Cs3 P4 O14 Cs1 -121.8(4) 4_666 . . 2_645 ?
Cs3 P4 O14 Cs2 140.0(4) 2 . . 4_666 ?
Cs3 P4 O14 Cs2 128.9(5) 4_666 . . 4_666 ?
Cs3 P4 O14 Cs3 11.1(8) 2 . . 4_666 ?
Cs3 P4 O15 Cs2 74.30(14) 2 . . 2_545 ?
Cs3 P4 O15 Cs2 -166.51(12) 4_666 . . 2_545 ?
Cs3 P4 O15 Cs3 119.20(9) 4_666 . . 2 ?
Cs3 P4 O15 Al2 21.8(4) 4_666 . . 4_566 ?
Cs3 P4 O15 Al2 -97.4(4) 2 . . 4_566 ?
Cs3 P4 O16 Cs2 -56.28(15) 2 . . 2_545 ?
Cs3 P4 O16 Cs2 137.1(3) 4_666 . . 2_545 ?
Cs3 P4 O16 Al4 -79.7(6) 4_666 . . . ?
Cs3 P4 O16 Al4 87.0(4) 2 . . . ?
Cs3 P5 O17 Al1 -146.6(6) . . . 1_545 ?
Cs3 P5 O18 Al2 55.6(18) . . . 2_645 ?
Cs3 P5 O19 Al4 -170.5(12) . . . 2_545 ?
Cs3 P5 O20 Al4 -87.3(16) . . . . ?
Cs3 Al2 O6 Cs1 79.16(18) 3_655 . . 1_545 ?
Cs3 Al2 O6 Cs1 -10.6(7) 1_655 . . 1_545 ?
Cs3 Al2 O6 Cs3 -89.7(5) 1_655 . . 3_655 ?
Cs3 Al2 O6 P2 -117.3(5) 3_655 . . . ?
Cs3 Al2 O6 P2 153.0(3) 1_655 . . . ?
Cs3 Al3 O8 Cs1 -73.7(4) . . . 2_645 ?
Cs3 Al3 O8 Cs1 178.46(14) 3_655 . . 2_645 ?
Cs3 Al3 O8 Cs1 -72.14(16) 3_655 . . 1_545 ?
Cs3 Al3 O8 Cs1 35.7(5) . . . 1_545 ?
Cs3 Al3 O8 P2 -165.9(2) . . . . ?
Cs3 Al3 O8 P2 86.3(4) 3_655 . . . ?
Cs3 Al3 O10 Cs1 -100.1(6) 3_655 . . 2_645 ?
Cs3 Al3 O10 Cs1 134.4(2) . . . 2_645 ?
Cs3 Al3 O10 P3 -12.0(8) . . . . ?
Cs3 Al3 O10 P3 113.5(8) 3_655 . . . ?
O1 P1 O2 Cs3 156.0(2) . . . 1_565 ?
O1 P1 O2 Al3 18.5(6) . . . 1_565 ?
O1 P1 O3 Cs2 129.0(3) . . . . ?
O1 P1 O3 Cs3 -154.0(2) . . . 1_565 ?
O1 P1 O3 Al3 -39.2(5) . . . 3_665 ?
O1 P1 O4 Cs2 -129.0(3) . . . . ?
O1 P1 O4 Al1 105.3(5) . . . . ?
O2 P1 O1 Cs1 70.8(3) . . . . ?
O2 P1 O1 Cs2 166.2(3) . . . 3_665 ?
O2 P1 O1 Cs3 -54.6(4) . . . 3_665 ?
O2 P1 O3 Cs2 -106.2(2) . . . . ?
O2 P1 O3 Cs3 -29.2(2) . . . 1_565 ?
O2 P1 O3 Al3 85.6(4) . . . 3_665 ?
O2 P1 O4 Cs2 107.2(2) . . . . ?
O2 P1 O4 Al1 -18.5(5) . . . . ?
O2 Al3 O8 Cs1 -102.0(2) 1_545 . . 2_645 ?
O2 Al3 O8 Cs1 7.4(3) 1_545 . . 1_545 ?
O2 Al3 O8 P2 165.9(4) 1_545 . . . ?
O2 Al3 O10 Cs1 99.5(2) 1_545 . . 2_645 ?
O2 Al3 O10 P3 -46.9(9) 1_545 . . . ?
O3 P1 O1 Cs1 -167.8(2) . . . . ?
O3 P1 O1 Cs2 -72.4(4) . . . 3_665 ?
O3 P1 O1 Cs3 66.8(4) . . . 3_665 ?
O3 P1 O2 Cs3 30.9(2) . . . 1_565 ?
O3 P1 O2 Al3 -106.6(5) . . . 1_565 ?
O3 P1 O4 Cs2 -5.0(3) . . . . ?
O3 P1 O4 Al1 -130.8(4) . . . . ?
O3 Al3 O8 Cs1 141.50(19) 3_665 . . 2_645 ?
O3 Al3 O8 Cs1 -109.1(2) 3_665 . . 1_545 ?
O3 Al3 O8 P2 49.3(5) 3_665 . . . ?
O3 Al3 O10 Cs1 -140.3(2) 3_665 . . 2_645 ?
O3 Al3 O10 P3 73.3(9) 3_665 . . . ?
O4 P1 O1 Cs1 -48.8(3) . . . . ?
O4 P1 O1 Cs2 46.6(4) . . . 3_665 ?
O4 P1 O1 Cs3 -174.2(3) . . . 3_665 ?
O4 P1 O2 Cs3 -79.9(2) . . . 1_565 ?
O4 P1 O2 Al3 142.6(4) . . . 1_565 ?
O4 P1 O3 Cs2 5.0(3) . . . . ?
O4 P1 O3 Cs3 82.0(2) . . . 1_565 ?
O4 P1 O3 Al3 -163.2(3) . . . 3_665 ?
O4 Al1 O9 P3 16.4(14) . . . . ?
O5 P2 O6 Cs1 -159.2(3) . . . 1_545 ?
O5 P2 O6 Cs3 -77.0(3) . . . 3_655 ?
O5 P2 O6 Al2 35.4(6) . . . . ?
O5 P2 O7 Cs1 83.5(3) . . . 2_645 ?
O5 P2 O7 Al1 -102.7(5) . . . 2_645 ?
O5 P2 O8 Cs1 -93.5(3) . . . 2_645 ?
O5 P2 O8 Cs1 161.1(3) . . . 1_545 ?
O5 P2 O8 Al3 0.9(6) . . . . ?
O6 P2 O5 Cs1 -126.2(5) . . . . ?
O6 P2 O5 Cs2 47.5(5) . . . 3_665 ?
O6 P2 O7 Cs1 -150.7(2) . . . 2_645 ?
O6 P2 O7 Al1 23.2(6) . . . 2_645 ?
O6 P2 O8 Cs1 141.8(2) . . . 2_645 ?
O6 P2 O8 Cs1 36.4(3) . . . 1_545 ?
O6 P2 O8 Al3 -123.9(5) . . . . ?
O7 P2 O5 Cs1 -4.8(7) . . . . ?
O7 P2 O5 Cs2 168.9(3) . . . 3_665 ?
O7 P2 O6 Cs1 75.1(3) . . . 1_545 ?
O7 P2 O6 Cs3 157.3(2) . . . 3_655 ?
O7 P2 O6 Al2 -90.3(5) . . . . ?
O7 P2 O8 Cs1 30.9(2) . . . 2_645 ?
O7 P2 O8 Cs1 -74.5(3) . . . 1_545 ?
O7 P2 O8 Al3 125.2(5) . . . . ?
O7 Al1 O4 Cs2 170.8(2) 2_655 . . . ?
O7 Al1 O4 P1 -60.7(5) 2_655 . . . ?
O7 Al1 O9 P3 -106.1(13) 2_655 . . . ?
O8 P2 O5 Cs1 114.3(6) . . . . ?
O8 P2 O5 Cs2 -72.0(4) . . . 3_665 ?
O8 P2 O6 Cs1 -34.7(2) . . . 1_545 ?
O8 P2 O6 Cs3 47.5(3) . . . 3_655 ?
O8 P2 O6 Al2 159.9(5) . . . . ?
O8 P2 O7 Cs1 -40.8(3) . . . 2_645 ?
O8 P2 O7 Al1 133.1(5) . . . 2_645 ?
O8 Al3 O10 Cs1 -18.9(3) . . . 2_645 ?
O8 Al3 O10 P3 -165.3(8) . . . . ?
O9 P3 O10 Cs1 76.2(3) . . . 2_645 ?
O9 P3 O10 Al3 -135.4(8) . . . . ?
O9 P3 O11 Cs2 32.2(4) . . . . ?
O9 P3 O11 Cs3 161.5(3) . . . . ?
O9 P3 O12 Cs1 -73.2(3) . . . 2_645 ?
O9 P3 O12 Al4 110.8(5) . . . . ?
O9 Al1 O4 Cs2 47.6(3) . . . . ?
O9 Al1 O4 P1 176.1(5) . . . . ?
O10 P3 O9 Al1 44.5(14) . . . . ?
O10 P3 O11 Cs2 -88.8(4) . . . . ?
O10 P3 O11 Cs3 40.5(5) . . . . ?
O10 P3 O12 Cs1 38.5(3) . . . 2_645 ?
O10 P3 O12 Al4 -137.5(4) . . . . ?
O10 Al3 O8 Cs1 125.3(2) . . . 1_545 ?
O10 Al3 O8 Cs1 15.9(2) . . . 2_645 ?
O10 Al3 O8 P2 -76.3(5) . . . . ?
O11 P3 O9 Al1 -80.8(13) . . . . ?
O11 P3 O10 Cs1 -158.5(3) . . . 2_645 ?
O11 P3 O10 Al3 -10.1(10) . . . . ?
O11 P3 O12 Cs1 162.8(3) . . . 2_645 ?
O11 P3 O12 Al4 -13.2(6) . . . . ?
O12 P3 O9 Al1 156.3(12) . . . . ?
O12 P3 O10 Cs1 -35.2(3) . . . 2_645 ?
O12 P3 O10 Al3 113.2(8) . . . . ?
O12 P3 O11 Cs2 151.4(3) . . . . ?
O12 P3 O11 Cs3 -79.3(4) . . . . ?
O12 Al4 O16 Cs2 178.14(19) . . . 2_545 ?
O12 Al4 O16 P4 34.4(5) . . . . ?
O12 Al4 O20 P5 33.1(17) . . . . ?
O13 P4 O14 Cs1 -66.8(3) . . . 2_645 ?
O13 P4 O14 Cs2 -176.2(3) . . . 4_666 ?
O13 P4 O14 Cs3 54.9(4) . . . 4_666 ?
O13 P4 O15 Cs2 106.7(2) . . . 2_545 ?
O13 P4 O15 Cs3 32.4(2) . . . 2 ?
O13 P4 O15 Al2 -65.1(5) . . . 4_566 ?
O13 P4 O16 Cs2 -106.5(2) . . . 2_545 ?
O13 P4 O16 Al4 36.8(5) . . . . ?
O13 Al2 O6 Cs1 7.6(3) 2_645 . . 1_545 ?
O13 Al2 O6 Cs3 -71.5(2) 2_645 . . 3_655 ?
O13 Al2 O6 P2 171.2(5) 2_645 . . . ?
O14 P4 O13 Cs3 -161.2(2) . . . 2 ?
O14 P4 O13 Al2 -15.7(6) . . . 2_655 ?
O14 P4 O15 Cs2 -129.6(3) . . . 2_545 ?
O14 P4 O15 Cs3 156.1(2) . . . 2 ?
O14 P4 O15 Al2 58.7(5) . . . 4_566 ?
O14 P4 O16 Cs2 129.6(3) . . . 2_545 ?
O14 P4 O16 Al4 -87.2(5) . . . . ?
O15 P4 O13 Cs3 -36.7(3) . . . 2 ?
O15 P4 O13 Al2 108.8(5) . . . 2_655 ?
O15 P4 O14 Cs1 173.0(2) . . . 2_645 ?
O15 P4 O14 Cs2 63.7(4) . . . 4_666 ?
O15 P4 O14 Cs3 -65.2(4) . . . 4_666 ?
O15 P4 O16 Cs2 5.0(3) . . . 2_545 ?
O15 P4 O16 Al4 148.3(4) . . . . ?
O15 Al2 O6 Cs1 126.0(2) 4_665 . . 1_545 ?
O15 Al2 O6 Cs3 46.8(2) 4_665 . . 3_655 ?
O15 Al2 O6 P2 -70.4(5) 4_665 . . . ?
O16 P4 O13 Cs3 73.7(3) . . . 2 ?
O16 P4 O13 Al2 -140.8(5) . . . 2_655 ?
O16 P4 O14 Cs1 53.5(4) . . . 2_645 ?
O16 P4 O14 Cs2 -55.8(5) . . . 4_666 ?
O16 P4 O14 Cs3 175.3(2) . . . 4_666 ?
O16 P4 O15 Cs2 -4.6(3) . . . 2_545 ?
O16 P4 O15 Cs3 -78.9(2) . . . 2 ?
O16 P4 O15 Al2 -176.4(4) . . . 4_566 ?
O16 Al4 O12 Cs1 30.6(3) . . . 2_645 ?
O16 Al4 O12 P3 -154.1(4) . . . . ?
O16 Al4 O20 P5 -86.6(16) . . . . ?
O17 P5 O18 Al2 29.8(8) . . . 2_645 ?
O17 P5 O19 Al4 142.2(11) . . . 2_545 ?
O17 P5 O20 Al4 -35.1(17) . . . . ?
O17 Al1 O4 Cs2 -68.8(2) 1_565 . . . ?
O17 Al1 O4 P1 59.7(5) 1_565 . . . ?
O17 Al1 O9 P3 134.4(12) 1_565 . . . ?
O18 P5 O17 Cs3 174.9(2) . . . . ?
O18 P5 O17 Al1 28.3(6) . . . 1_545 ?
O18 P5 O19 Al4 20.3(13) . . . 2_545 ?
O18 P5 O20 Al4 87.1(16) . . . . ?
O18 Al2 O6 Cs1 -109.1(3) 2_655 . . 1_545 ?
O18 Al2 O6 Cs3 171.8(2) 2_655 . . 3_655 ?
O18 Al2 O6 P2 54.5(6) 2_655 . . . ?
O19 P5 O17 Cs3 53.3(3) . . . . ?
O19 P5 O17 Al1 -93.3(5) . . . 1_545 ?
O19 P5 O18 Al2 149.3(7) . . . 2_645 ?
O19 P5 O20 Al4 -151.7(15) . . . . ?
O19 Al4 O12 Cs1 151.6(2) 2 . . 2_645 ?
O19 Al4 O12 P3 -33.0(6) 2 . . . ?
O19 Al4 O16 Cs2 53.2(3) 2 . . 2_545 ?
O19 Al4 O16 P4 -90.6(4) 2 . . . ?
O19 Al4 O20 P5 157.9(15) 2 . . . ?
O20 P5 O17 Cs3 -64.1(3) . . . . ?
O20 P5 O17 Al1 149.3(5) . . . 1_545 ?
O20 P5 O18 Al2 -91.1(8) . . . 2_645 ?
O20 P5 O19 Al4 -99.9(12) . . . 2_545 ?
O20 Al4 O12 Cs1 -88.1(3) . . . 2_645 ?
O20 Al4 O12 P3 87.2(5) . . . . ?
O20 Al4 O16 Cs2 -61.6(3) . . . 2_545 ?
O20 Al4 O16 P4 154.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
