# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_JF2690FMI_SQ
_database_code_depnum_ccdc_archive 'CCDC 1813736'
_audit_update_record             
;
2017-12-22 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H72 Al13 O40, 7(Cl), H2O, [+ solvent]'
_chemical_formula_sum            'C24 H74 Al13 Cl7 O41'
_chemical_formula_weight         1617.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Al Al 0.0645 0.0514 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   24.6762(11)
_cell_length_b                   24.6762(11)
_cell_length_c                   24.6762(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15026(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9600
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Cube
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             6672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    0.499
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9148
_exptl_absorpt_correction_T_max  0.9496
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Photon100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27695
_diffrn_reflns_av_unetI/netI     0.0059
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.334
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             874
_reflns_number_gt                822
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _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. 
;

_computing_data_collection       'Apex3 (2017.3) (Bruker, 2017)'
_computing_cell_refinement       'SAINT (8.37a) (Bruker, 2016)'
_computing_data_reduction        'SAINT (8.37a) (Bruker, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1014P)²+100.6762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00028(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         874
_refine_ls_number_parameters     76
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1786
_refine_ls_wR_factor_gt          0.1756
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.212
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Al1 Al 0.8750 0.3750 0.3750 0.0188(7) Uani 1 24 d S T P . .
Al2 Al 0.75043(4) 0.33423(3) 0.33423(3) 0.0307(4) Uani 1 2 d S T P . .
Cl1 Cl 0.7500 0.2500 0.5000 0.0399(6) Uani 1 12 d S T P . .
Cl2 Cl 0.58182(7) 0.3750 0.3750 0.0518(6) Uani 0.8333 4 d S T P A 1
O5 O 0.5950(11) 0.3429(3) 0.4071(3) 0.027(6) Uiso 0.0833 2 d DS . P B 2
H5A H 0.587(2) 0.3122(10) 0.3946(16) 0.041 Uiso 0.0417 1 d D U P C 2
H5B H 0.5855 0.3660 0.3840 0.041 Uiso 0.0833 2 d DS U P D 2
O1 O 0.83230(9) 0.33230(9) 0.33230(9) 0.0251(9) Uani 1 6 d S T P . .
O2 O 0.74296(10) 0.34228(7) 0.40772(7) 0.0311(6) Uani 1 2 d S T P . .
H2 H 0.7375 0.3185 0.4315 0.11(3) Uiso 1 2 calc R . P . .
O3 O 0.76032(7) 0.33797(12) 0.26032(7) 0.0389(7) Uani 1 2 d S T P . .
O4 O 0.67410(12) 0.31927(10) 0.31927(10) 0.0511(8) Uani 1 2 d DS T P . .
H4 H 0.6538(19) 0.3382(11) 0.3382(11) 0.053(16) Uiso 1 2 d DS . P . .
C3 C 0.7217(5) 0.3174(8) 0.2217(5) 0.099(5) Uani 0.5 2 d DS TU P . 1
H3A H 0.7314 0.2806 0.2088 0.119 Uiso 0.25 1 calc R U P . 1
H3B H 0.7173 0.3420 0.1902 0.119 Uiso 0.25 1 calc R U P . 1
C4 C 0.6698(4) 0.3168(8) 0.2590(4) 0.067(4) Uani 0.25 1 d D U P . 1
H4A H 0.6469 0.3477 0.2476 0.081 Uiso 0.25 1 calc R U P . 1
H4B H 0.6494 0.2834 0.2501 0.081 Uiso 0.25 1 calc R U P . 1
C3A C 0.7204(3) 0.3487(7) 0.2204(3) 0.089(4) Uani 0.5 2 d DS TU P . 2
H3C H 0.7201 0.3218 0.1906 0.107 Uiso 0.25 1 calc R U P . 2
H3D H 0.7223 0.3860 0.2056 0.107 Uiso 0.25 1 calc R U P . 2
C4A C 0.6729(6) 0.3405(10) 0.2621(5) 0.086(5) Uani 0.25 1 d D U P . 2
H4C H 0.6554 0.3765 0.2649 0.103 Uiso 0.25 1 calc R U P . 2
H4D H 0.6464 0.3171 0.2430 0.103 Uiso 0.25 1 calc R U P . 2


_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
Al1 O1 1.825(4) . ?
Al1 O1 1.825(4) 26_654 ?
Al1 O1 1.825(4) 52_455 ?
Al1 O1 1.825(4) 75_645 ?
Al2 O2 1.8335(18) . ?
Al2 O2 1.8335(18) 52_455 ?
Al2 O3 1.8424(17) 77_545 ?
Al2 O3 1.8425(17) . ?
Al2 O4 1.955(3) . ?
Al2 O1 2.021(2) . ?
Al2 Al2 2.845(2) 52_455 ?
Al2 Al2 2.9246(18) 57_554 ?
Al2 Al2 2.9246(18) 77_545 ?
O5 H5A 0.840(5) . ?
O5 H5B 0.840(5) . ?
O1 Al2 2.021(2) 57_554 ?
O1 Al2 2.021(2) 77_545 ?
O2 Al2 1.8334(18) 52_455 ?
O2 H2 0.8400 . ?
O3 C3A 1.419(13) . ?
O3 C3 1.442(17) . ?
O3 Al2 1.8425(17) 57_554 ?
O4 C4 1.493(9) 115 ?
O4 C4 1.493(9) . ?
O4 C4A 1.506(9) 115 ?
O4 C4A 1.506(9) . ?
O4 H4 0.83(2) . ?
C3 C4 1.577(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C4 2.02(3) 115 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3A C4A 1.573(9) . ?
C3A H3C 0.9900 . ?
C3A H3D 0.9900 . ?
C4A H4C 0.9900 . ?
C4A H4D 0.9900 . ?

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 Al1 O1 109.5 . 26_654 ?
O1 Al1 O1 109.471(1) . 52_455 ?
O1 Al1 O1 109.5 26_654 52_455 ?
O1 Al1 O1 109.5 . 75_645 ?
O1 Al1 O1 109.471(1) 26_654 75_645 ?
O1 Al1 O1 109.5 52_455 75_645 ?
O2 Al2 O2 77.04(13) . 52_455 ?
O2 Al2 O3 94.07(11) . 77_545 ?
O2 Al2 O3 170.74(12) 52_455 77_545 ?
O2 Al2 O3 170.74(12) . . ?
O2 Al2 O3 94.07(11) 52_455 . ?
O3 Al2 O3 94.67(19) 77_545 . ?
O2 Al2 O4 96.34(12) . . ?
O2 Al2 O4 96.34(12) 52_455 . ?
O3 Al2 O4 87.14(10) 77_545 . ?
O3 Al2 O4 87.14(10) . . ?
O2 Al2 O1 97.26(11) . . ?
O2 Al2 O1 97.26(11) 52_455 . ?
O3 Al2 O1 81.11(9) 77_545 . ?
O3 Al2 O1 81.11(9) . . ?
O4 Al2 O1 162.59(16) . . ?
O2 Al2 Al2 39.11(6) . 52_455 ?
O2 Al2 Al2 39.11(6) 52_455 52_455 ?
O3 Al2 Al2 131.65(9) 77_545 52_455 ?
O3 Al2 Al2 131.66(9) . 52_455 ?
O4 Al2 Al2 105.49(11) . 52_455 ?
O1 Al2 Al2 91.91(10) . 52_455 ?
O2 Al2 Al2 140.39(8) . 57_554 ?
O2 Al2 Al2 98.49(8) 52_455 57_554 ?
O3 Al2 Al2 86.66(8) 77_545 57_554 ?
O3 Al2 Al2 37.47(7) . 57_554 ?
O4 Al2 Al2 123.22(9) . 57_554 ?
O1 Al2 Al2 43.66(7) . 57_554 ?
Al2 Al2 Al2 120.0 52_455 57_554 ?
O2 Al2 Al2 98.49(8) . 77_545 ?
O2 Al2 Al2 140.39(8) 52_455 77_545 ?
O3 Al2 Al2 37.47(7) 77_545 77_545 ?
O3 Al2 Al2 86.66(8) . 77_545 ?
O4 Al2 Al2 123.22(9) . 77_545 ?
O1 Al2 Al2 43.66(7) . 77_545 ?
Al2 Al2 Al2 120.0 52_455 77_545 ?
Al2 Al2 Al2 60.0 57_554 77_545 ?
H5A O5 H5B 107(4) . . ?
Al1 O1 Al2 123.35(10) . . ?
Al1 O1 Al2 123.35(10) . 57_554 ?
Al2 O1 Al2 92.67(13) . 57_554 ?
Al1 O1 Al2 123.35(10) . 77_545 ?
Al2 O1 Al2 92.67(13) . 77_545 ?
Al2 O1 Al2 92.68(13) 57_554 77_545 ?
Al2 O2 Al2 101.78(13) 52_455 . ?
Al2 O2 H2 129.1 52_455 . ?
Al2 O2 H2 129.1 . . ?
C3A O3 Al2 127.23(9) . . ?
C3 O3 Al2 123.4(3) . . ?
C3A O3 Al2 127.23(10) . 57_554 ?
C3 O3 Al2 123.4(3) . 57_554 ?
Al2 O3 Al2 105.06(14) . 57_554 ?
C4 O4 C4 85.0(14) 115 . ?
C4A O4 C4A 130.7(19) 115 . ?
C4 O4 Al2 105.3(4) 115 . ?
C4 O4 Al2 105.3(4) . . ?
C4A O4 Al2 97.5(6) 115 . ?
C4A O4 Al2 97.5(6) . . ?
C4 O4 H4 123(2) 115 . ?
C4 O4 H4 123(2) . . ?
C4A O4 H4 108.7(13) 115 . ?
C4A O4 H4 108.7(13) . . ?
Al2 O4 H4 112(4) . . ?
O3 C3 C4 98.9(7) . . ?
O3 C3 H3A 112.0 . . ?
C4 C3 H3A 112.0 . . ?
O3 C3 H3B 112.0 . . ?
C4 C3 H3B 112.0 . . ?
H3A C3 H3B 109.7 . . ?
O4 C4 C3 121.6(9) . . ?
O4 C4 C4 47.5(7) . 115 ?
C3 C4 C4 114.8(10) . 115 ?
O4 C4 H4A 106.9 . . ?
C3 C4 H4A 106.9 . . ?
C4 C4 H4A 138.1 115 . ?
O4 C4 H4B 106.9 . . ?
C3 C4 H4B 106.9 . . ?
C4 C4 H4B 64.4 115 . ?
H4A C4 H4B 106.7 . . ?
O3 C3A C4A 92.2(7) . . ?
O3 C3A H3C 113.2 . . ?
C4A C3A H3C 113.2 . . ?
O3 C3A H3D 113.2 . . ?
C4A C3A H3D 113.2 . . ?
H3C C3A H3D 110.6 . . ?
O4 C4A C3A 130.0(11) . . ?
O4 C4A H4C 104.8 . . ?
C3A C4A H4C 104.8 . . ?
O4 C4A H4D 104.8 . . ?
C3A C4A H4D 104.8 . . ?
H4C C4A H4D 105.8 . . ?

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
O1 Al1 O1 Al2 -120.00(14) 26_654 . . . ?
O1 Al1 O1 Al2 0.000(0) 52_455 . . . ?
O1 Al1 O1 Al2 120.00(14) 75_645 . . . ?
O1 Al1 O1 Al2 0.000(0) 26_654 . . 57_554 ?
O1 Al1 O1 Al2 120.00(14) 52_455 . . 57_554 ?
O1 Al1 O1 Al2 -120.00(14) 75_645 . . 57_554 ?
O1 Al1 O1 Al2 120.00(14) 26_654 . . 77_545 ?
O1 Al1 O1 Al2 -120.00(14) 52_455 . . 77_545 ?
O1 Al1 O1 Al2 0.000(1) 75_645 . . 77_545 ?
O2 Al2 O2 Al2 -11.74(16) 52_455 . . 52_455 ?
O3 Al2 O2 Al2 165.61(11) 77_545 . . 52_455 ?
O4 Al2 O2 Al2 -106.82(12) . . . 52_455 ?
O1 Al2 O2 Al2 84.07(12) . . . 52_455 ?
Al2 Al2 O2 Al2 75.93(15) 57_554 . . 52_455 ?
Al2 Al2 O2 Al2 128.16(9) 77_545 . . 52_455 ?
O2 Al2 O3 C3A -73.8(9) 52_455 . . . ?
O3 Al2 O3 C3A 109.3(9) 77_545 . . . ?
O4 Al2 O3 C3A 22.4(9) . . . . ?
O1 Al2 O3 C3A -170.5(9) . . . . ?
Al2 Al2 O3 C3A -85.9(9) 52_455 . . . ?
Al2 Al2 O3 C3A -172.4(10) 57_554 . . . ?
Al2 Al2 O3 C3A 145.9(9) 77_545 . . . ?
O2 Al2 O3 C3 -112.2(10) 52_455 . . . ?
O3 Al2 O3 C3 70.9(10) 77_545 . . . ?
O4 Al2 O3 C3 -16.0(10) . . . . ?
O1 Al2 O3 C3 151.1(10) . . . . ?
Al2 Al2 O3 C3 -124.3(9) 52_455 . . . ?
Al2 Al2 O3 C3 149.2(10) 57_554 . . . ?
Al2 Al2 O3 C3 107.5(10) 77_545 . . . ?
O2 Al2 O3 Al2 98.64(14) 52_455 . . 57_554 ?
O3 Al2 O3 Al2 -78.30(16) 77_545 . . 57_554 ?
O4 Al2 O3 Al2 -165.20(15) . . . 57_554 ?
O1 Al2 O3 Al2 1.92(13) . . . 57_554 ?
Al2 Al2 O3 Al2 86.53(15) 52_455 . . 57_554 ?
Al2 Al2 O3 Al2 -41.67(12) 77_545 . . 57_554 ?
Al2 O3 C3 C4 20.9(16) . . . . ?
Al2 O3 C3 C4 164.6(8) 57_554 . . . ?
C4 O4 C4 C3 -96.0(15) 115 . . . ?
Al2 O4 C4 C3 8.6(17) . . . . ?
Al2 O4 C4 C4 104.6(5) . . . 115 ?
O3 C3 C4 O4 -18(2) . . . . ?
O3 C3 C4 C4 -71.6(11) . . . 115 ?
Al2 O3 C3A C4A -12.5(16) . . . . ?
Al2 O3 C3A C4A 176.7(9) 57_554 . . . ?
C4A O4 C4A C3A -84(3) 115 . . . ?
Al2 O4 C4A C3A 22(2) . . . . ?
O3 C3A C4A O4 -9(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 Cl1 0.84 2.41 3.225(3) 163.5 .
O5 H5A O4 0.840(5) 2.84(4) 2.97(2) 91(3) .
O5 H5B O5 0.840(5) 1.454(6) 2.242(18) 155(3) 52_455
O2 H2 Cl1 0.84 2.41 3.225(3) 163.5 .
O4 H4 Cl2 0.83(2) 2.19(3) 2.995(4) 163(5) .
O4 H4 O5 0.83(2) 2.24(3) 2.97(2) 148.1(18) .
O4 H4 O5 0.83(2) 2.24(3) 2.97(2) 148.1(17) 52_455
C3 H3B Cl2 0.99 2.80 3.392(18) 119.0 174_655
C4A H4C O5 0.99 2.55 3.22(2) 125.0 52_455

_refine_diff_density_max         0.518
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.082



