# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_IK_KG_AB_23_0m
_database_code_depnum_ccdc_archive 'CCDC 2024333'
loop_
_audit_author_name
_audit_author_address
'Burkhard Butschke'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2021-08-10 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V86 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C18 H15 Al F28 O3 Si'
_chemical_formula_moiety         'C18 H15 Al F28 O3 Si'
_chemical_formula_weight         866.37
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.757(5)
_cell_length_b                   17.585(10)
_cell_length_c                   17.518(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.187(8)
_cell_angle_gamma                90
_cell_volume                     3006(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7196
_cell_measurement_theta_min      2.3115
_cell_measurement_theta_max      23.632
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'Crystals were obtained from ortho-difluorobenzene at -25 °C.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7606
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            67382
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_theta_min         1.641
_diffrn_reflns_theta_max         24.800
_diffrn_reflns_theta_full        24.800
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5180
_reflns_number_gt                4079
_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.
 
 _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       
'Bruker BIS 2018.9.0.3/05-Dec-2018 && APEX3_2019.1-0'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0466P)²+2.1987P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5180
_refine_ls_number_parameters     590
_refine_ls_number_restraints     3138
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      0.846
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.57160(7) 0.27279(4) 0.39952(4) 0.01744(17) Uani 1 1 d . . . . .
F1 F 0.66774(14) 0.21406(8) 0.33586(8) 0.0237(3) Uani 1 1 d . . . . .
Si1 Si 0.76109(7) 0.13584(4) 0.30594(4) 0.02410(18) Uani 1 1 d . . . . .
C1 C 0.7780(3) 0.07826(16) 0.39284(15) 0.0311(6) Uani 1 1 d . . . . .
H1A H 0.685997 0.072511 0.415817 0.037 Uiso 1 1 calc R U . . .
H1AB H 0.809913 0.026897 0.378103 0.037 Uiso 1 1 calc R U . . .
C2 C 0.8747(3) 0.1093(2) 0.45347(19) 0.0471(8) Uani 1 1 d . . . . .
H2A H 0.966651 0.114998 0.431812 0.071 Uiso 1 1 calc R U . . .
H2B H 0.878364 0.073990 0.496711 0.071 Uiso 1 1 calc R U . . .
H2C H 0.841601 0.158911 0.470967 0.071 Uiso 1 1 calc R U . . .
C3 C 0.9181(3) 0.18236(16) 0.27055(17) 0.0324(6) Uani 1 1 d . . . . .
H3A H 0.892781 0.220731 0.231629 0.039 Uiso 1 1 calc R U . . .
H3AB H 0.963658 0.209187 0.313340 0.039 Uiso 1 1 calc R U . . .
C4 C 1.0180(3) 0.12570(19) 0.2357(2) 0.0434(8) Uani 1 1 d . . . . .
H4A H 0.973213 0.098823 0.193457 0.065 Uiso 1 1 calc R U . . .
H4B H 1.046593 0.088937 0.274686 0.065 Uiso 1 1 calc R U . . .
H4C H 1.098590 0.152878 0.216584 0.065 Uiso 1 1 calc R U . . .
C5 C 0.6506(3) 0.09357(17) 0.23168(16) 0.0315(6) Uani 1 1 d . . . . .
H5A H 0.622836 0.134169 0.195663 0.038 Uiso 1 1 calc R U . . .
H5AB H 0.705159 0.055984 0.202677 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5217(3) 0.05438(18) 0.26117(18) 0.0399(7) Uani 1 1 d . . . . .
H6A H 0.467354 0.035789 0.217892 0.060 Uiso 1 1 calc R U . . .
H6B H 0.467265 0.090706 0.290737 0.060 Uiso 1 1 calc R U . . .
H6C H 0.547727 0.011459 0.293833 0.060 Uiso 1 1 calc R U . . .
O1_1 O 0.47937(17) 0.20163(10) 0.44136(9) 0.0232(4) Uani 1 1 d D U . . .
C1_1 C 0.3957(2) 0.18727(15) 0.50175(14) 0.0238(5) Uani 1 1 d D U . . .
C2_1 C 0.4850(3) 0.17404(18) 0.57415(15) 0.0341(7) Uani 1 1 d D U . . .
F1_1 F 0.53313(17) 0.23995(11) 0.60000(9) 0.0432(4) Uani 1 1 d D U . . .
F2_1 F 0.41471(18) 0.14124(12) 0.63039(10) 0.0481(5) Uani 1 1 d D U . . .
F3_1 F 0.59107(17) 0.12999(11) 0.55819(10) 0.0468(5) Uani 1 1 d D U . . .
C3_1 C 0.3128(3) 0.11503(17) 0.48329(17) 0.0365(7) Uani 1 1 d D U . . .
F4_1 F 0.26126(17) 0.11813(11) 0.41320(10) 0.0440(4) Uani 1 1 d D U . . .
F5_1 F 0.39113(18) 0.05358(10) 0.48730(11) 0.0485(5) Uani 1 1 d D U . . .
F6_1 F 0.20816(17) 0.10564(11) 0.53128(11) 0.0477(5) Uani 1 1 d D U . . .
C4_1 C 0.2979(3) 0.25480(17) 0.51586(15) 0.0313(6) Uani 1 1 d D U . . .
F7_1 F 0.19589(16) 0.25515(11) 0.46589(10) 0.0440(4) Uani 1 1 d D U . . .
F8_1 F 0.24363(17) 0.25441(11) 0.58544(10) 0.0435(4) Uani 1 1 d D U . . .
F9_1 F 0.36559(18) 0.32008(9) 0.50767(10) 0.0393(4) Uani 1 1 d D U . . .
O1_2 O 0.69098(16) 0.31210(9) 0.45831(9) 0.0205(4) Uani 1 1 d D U . . .
C1_2 C 0.7764(2) 0.37216(14) 0.47016(13) 0.0205(5) Uani 1 1 d D U . . .
C2_2 C 0.8576(3) 0.35661(15) 0.54481(14) 0.0259(6) Uani 1 1 d D U . . .
F1_2 F 0.77918(17) 0.36861(10) 0.60524(8) 0.0361(4) Uani 1 1 d D U . . .
F2_2 F 0.96737(16) 0.40128(10) 0.55106(9) 0.0365(4) Uani 1 1 d D U . . .
F3_2 F 0.90033(16) 0.28542(9) 0.54745(8) 0.0308(4) Uani 1 1 d D U . . .
C3_2 C 0.8774(2) 0.38013(14) 0.40279(14) 0.0232(5) Uani 1 1 d D U . . .
F4_2 F 0.81129(15) 0.37250(9) 0.33658(8) 0.0291(4) Uani 1 1 d D U . . .
F5_2 F 0.97209(14) 0.32569(9) 0.40532(9) 0.0302(4) Uani 1 1 d D U . . .
F6_2 F 0.94122(15) 0.44654(9) 0.40196(9) 0.0324(4) Uani 1 1 d D U . . .
C4_2 C 0.6931(3) 0.44659(15) 0.47901(14) 0.0261(6) Uani 1 1 d D U . . .
F7_2 F 0.65111(15) 0.47185(9) 0.41055(9) 0.0313(4) Uani 1 1 d D U . . .
F8_2 F 0.76510(17) 0.50165(9) 0.51165(9) 0.0362(4) Uani 1 1 d D U . . .
F9_2 F 0.58182(16) 0.43428(9) 0.52034(9) 0.0361(4) Uani 1 1 d D U . . .
O1_3 O 0.4850(6) 0.3350(4) 0.3437(3) 0.0210(9) Uani 0.859(5) 1 d D U P A 1
C1_3 C 0.4192(4) 0.3516(2) 0.2775(2) 0.0227(7) Uani 0.859(5) 1 d D U P A 1
C2_3 C 0.5272(4) 0.3750(2) 0.2170(2) 0.0313(9) Uani 0.859(5) 1 d D U P A 1
F1_3 F 0.5777(5) 0.4437(3) 0.2345(3) 0.0392(10) Uani 0.859(5) 1 d D U P A 1
F2_3 F 0.4754(3) 0.37859(18) 0.14703(11) 0.0467(7) Uani 0.859(5) 1 d D U P A 1
F3_3 F 0.6312(3) 0.32712(13) 0.21605(14) 0.0369(6) Uani 0.859(5) 1 d D U P A 1
C3_3 C 0.3383(5) 0.2816(3) 0.2484(3) 0.0365(10) Uani 0.859(5) 1 d D U P A 1
F4_3 F 0.2692(4) 0.2495(2) 0.3049(2) 0.0497(10) Uani 0.859(5) 1 d D U P A 1
F5_3 F 0.4245(4) 0.2297(2) 0.22091(19) 0.0518(9) Uani 0.859(5) 1 d D U P A 1
F6_3 F 0.2505(5) 0.2984(3) 0.1936(2) 0.0525(14) Uani 0.859(5) 1 d D U P A 1
C4_3 C 0.3194(4) 0.4175(2) 0.2927(2) 0.0308(9) Uani 0.859(5) 1 d D U P A 1
F7_3 F 0.2085(2) 0.39387(16) 0.32913(19) 0.0480(7) Uani 0.859(5) 1 d D U P A 1
F8_3 F 0.2786(3) 0.45117(14) 0.22807(11) 0.0425(7) Uani 0.859(5) 1 d D U P A 1
F9_3 F 0.3773(3) 0.47046(17) 0.33552(17) 0.0347(7) Uani 0.859(5) 1 d D U P A 1
O1_4 O 0.488(4) 0.337(3) 0.3422(18) 0.025(5) Uani 0.141(5) 1 d D U P A 2
C1_4 C 0.409(2) 0.3537(11) 0.2809(11) 0.029(3) Uani 0.141(5) 1 d D U P A 2
C2_4 C 0.2985(18) 0.4128(11) 0.3037(9) 0.037(4) Uani 0.141(5) 1 d D U P A 2
F1_4 F 0.355(3) 0.4807(11) 0.3101(13) 0.059(5) Uani 0.141(5) 1 d D U P A 2
F2_4 F 0.1993(16) 0.4165(9) 0.2514(8) 0.052(5) Uani 0.141(5) 1 d D U P A 2
F3_4 F 0.2394(15) 0.3927(9) 0.3689(9) 0.045(4) Uani 0.141(5) 1 d D U P A 2
C3_4 C 0.333(2) 0.2812(11) 0.2529(14) 0.037(4) Uani 0.141(5) 1 d D U P A 2
F4_4 F 0.414(2) 0.2208(11) 0.2544(12) 0.046(5) Uani 0.141(5) 1 d D U P A 2
F5_4 F 0.226(2) 0.2652(16) 0.2972(15) 0.060(6) Uani 0.141(5) 1 d D U P A 2
F6_4 F 0.284(3) 0.294(2) 0.1831(14) 0.047(6) Uani 0.141(5) 1 d D U P A 2
C4_4 C 0.5008(19) 0.3829(11) 0.2153(11) 0.037(4) Uani 0.141(5) 1 d D U P A 2
F7_4 F 0.5682(18) 0.3247(9) 0.1849(10) 0.048(4) Uani 0.141(5) 1 d D U P A 2
F8_4 F 0.4247(18) 0.4171(11) 0.1623(8) 0.059(4) Uani 0.141(5) 1 d D U P A 2
F9_4 F 0.595(3) 0.4332(18) 0.237(2) 0.048(6) Uani 0.141(5) 1 d D U P A 2


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_3 1.692(5) . ?
Al1 O1_2 1.6992(18) . ?
Al1 O1_1 1.7080(19) . ?
Al1 O1_4 1.71(3) . ?
Al1 F1 1.7882(16) . ?
F1 Si1 1.7318(17) . ?
Si1 C1 1.835(3) . ?
Si1 C5 1.843(3) . ?
Si1 C3 1.845(3) . ?
C1 C2 1.520(4) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.523(4) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.526(4) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O1_1 C1_1 1.362(3) . ?
C1_1 C3_1 1.540(4) . ?
C1_1 C4_1 1.544(4) . ?
C1_1 C2_1 1.553(4) . ?
C2_1 F3_1 1.324(3) . ?
C2_1 F1_1 1.330(4) . ?
C2_1 F2_1 1.333(3) . ?
C3_1 F5_1 1.325(3) . ?
C3_1 F4_1 1.326(3) . ?
C3_1 F6_1 1.335(3) . ?
C4_1 F7_1 1.323(3) . ?
C4_1 F8_1 1.330(3) . ?
C4_1 F9_1 1.332(3) . ?
O1_2 C1_2 1.361(3) . ?
C1_2 C3_2 1.547(3) . ?
C1_2 C4_2 1.548(4) . ?
C1_2 C2_2 1.551(3) . ?
C2_2 F3_2 1.320(3) . ?
C2_2 F1_2 1.325(3) . ?
C2_2 F2_2 1.333(3) . ?
C3_2 F6_2 1.323(3) . ?
C3_2 F5_2 1.331(3) . ?
C3_2 F4_2 1.332(3) . ?
C4_2 F8_2 1.325(3) . ?
C4_2 F9_2 1.325(3) . ?
C4_2 F7_2 1.342(3) . ?
O1_3 C1_3 1.355(4) . ?
C1_3 C4_3 1.538(5) . ?
C1_3 C3_3 1.548(5) . ?
C1_3 C2_3 1.552(5) . ?
C2_3 F3_3 1.319(4) . ?
C2_3 F2_3 1.327(4) . ?
C2_3 F1_3 1.339(5) . ?
C3_3 F6_3 1.319(4) . ?
C3_3 F4_3 1.326(5) . ?
C3_3 F5_3 1.331(5) . ?
C4_3 F9_3 1.322(4) . ?
C4_3 F7_3 1.325(4) . ?
C4_3 F8_3 1.337(4) . ?
O1_4 C1_4 1.353(15) . ?
C1_4 C4_4 1.547(13) . ?
C1_4 C2_4 1.551(13) . ?
C1_4 C3_4 1.555(13) . ?
C2_4 F1_4 1.321(13) . ?
C2_4 F3_4 1.327(13) . ?
C2_4 F2_4 1.333(14) . ?
C3_4 F5_4 1.327(14) . ?
C3_4 F4_4 1.328(13) . ?
C3_4 F6_4 1.330(14) . ?
C4_4 F7_4 1.328(13) . ?
C4_4 F9_4 1.330(14) . ?
C4_4 F8_4 1.330(14) . ?

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_3 Al1 O1_2 115.3(3) . . ?
O1_3 Al1 O1_1 117.3(3) . . ?
O1_2 Al1 O1_1 113.52(9) . . ?
O1_2 Al1 O1_4 114.3(15) . . ?
O1_1 Al1 O1_4 118.9(15) . . ?
O1_3 Al1 F1 106.0(3) . . ?
O1_2 Al1 F1 104.66(9) . . ?
O1_1 Al1 F1 97.04(9) . . ?
O1_4 Al1 F1 105.2(14) . . ?
Si1 F1 Al1 157.67(9) . . ?
F1 Si1 C1 103.48(11) . . ?
F1 Si1 C5 103.11(11) . . ?
C1 Si1 C5 114.44(14) . . ?
F1 Si1 C3 100.81(11) . . ?
C1 Si1 C3 116.80(14) . . ?
C5 Si1 C3 115.20(14) . . ?
C2 C1 Si1 115.8(2) . . ?
C2 C1 H1A 108.3 . . ?
Si1 C1 H1A 108.3 . . ?
C2 C1 H1AB 108.3 . . ?
Si1 C1 H1AB 108.3 . . ?
H1A C1 H1AB 107.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 Si1 112.2(2) . . ?
C4 C3 H3A 109.2 . . ?
Si1 C3 H3A 109.2 . . ?
C4 C3 H3AB 109.2 . . ?
Si1 C3 H3AB 109.2 . . ?
H3A C3 H3AB 107.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Si1 115.1(2) . . ?
C6 C5 H5A 108.5 . . ?
Si1 C5 H5A 108.5 . . ?
C6 C5 H5AB 108.5 . . ?
Si1 C5 H5AB 108.5 . . ?
H5A C5 H5AB 107.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1_1 O1_1 Al1 141.92(17) . . ?
O1_1 C1_1 C3_1 107.8(2) . . ?
O1_1 C1_1 C4_1 110.7(2) . . ?
C3_1 C1_1 C4_1 110.1(2) . . ?
O1_1 C1_1 C2_1 109.0(2) . . ?
C3_1 C1_1 C2_1 109.9(2) . . ?
C4_1 C1_1 C2_1 109.2(2) . . ?
F3_1 C2_1 F1_1 107.8(2) . . ?
F3_1 C2_1 F2_1 107.9(2) . . ?
F1_1 C2_1 F2_1 107.9(2) . . ?
F3_1 C2_1 C1_1 110.6(2) . . ?
F1_1 C2_1 C1_1 110.1(2) . . ?
F2_1 C2_1 C1_1 112.3(2) . . ?
F5_1 C3_1 F4_1 107.4(3) . . ?
F5_1 C3_1 F6_1 107.9(2) . . ?
F4_1 C3_1 F6_1 107.4(2) . . ?
F5_1 C3_1 C1_1 111.0(2) . . ?
F4_1 C3_1 C1_1 111.0(2) . . ?
F6_1 C3_1 C1_1 111.8(2) . . ?
F7_1 C4_1 F8_1 107.8(2) . . ?
F7_1 C4_1 F9_1 107.3(2) . . ?
F8_1 C4_1 F9_1 107.6(2) . . ?
F7_1 C4_1 C1_1 111.2(2) . . ?
F8_1 C4_1 C1_1 113.0(2) . . ?
F9_1 C4_1 C1_1 109.8(2) . . ?
C1_2 O1_2 Al1 145.73(15) . . ?
O1_2 C1_2 C3_2 110.21(19) . . ?
O1_2 C1_2 C4_2 110.50(19) . . ?
C3_2 C1_2 C4_2 109.6(2) . . ?
O1_2 C1_2 C2_2 107.62(19) . . ?
C3_2 C1_2 C2_2 109.5(2) . . ?
C4_2 C1_2 C2_2 109.3(2) . . ?
F3_2 C2_2 F1_2 107.8(2) . . ?
F3_2 C2_2 F2_2 107.6(2) . . ?
F1_2 C2_2 F2_2 107.8(2) . . ?
F3_2 C2_2 C1_2 110.9(2) . . ?
F1_2 C2_2 C1_2 110.5(2) . . ?
F2_2 C2_2 C1_2 111.9(2) . . ?
F6_2 C3_2 F5_2 107.98(19) . . ?
F6_2 C3_2 F4_2 107.8(2) . . ?
F5_2 C3_2 F4_2 106.9(2) . . ?
F6_2 C3_2 C1_2 112.9(2) . . ?
F5_2 C3_2 C1_2 110.7(2) . . ?
F4_2 C3_2 C1_2 110.30(19) . . ?
F8_2 C4_2 F9_2 108.5(2) . . ?
F8_2 C4_2 F7_2 107.7(2) . . ?
F9_2 C4_2 F7_2 107.1(2) . . ?
F8_2 C4_2 C1_2 112.5(2) . . ?
F9_2 C4_2 C1_2 110.3(2) . . ?
F7_2 C4_2 C1_2 110.4(2) . . ?
C1_3 O1_3 Al1 150.2(6) . . ?
O1_3 C1_3 C4_3 108.2(4) . . ?
O1_3 C1_3 C3_3 110.5(4) . . ?
C4_3 C1_3 C3_3 109.5(3) . . ?
O1_3 C1_3 C2_3 108.7(4) . . ?
C4_3 C1_3 C2_3 110.5(3) . . ?
C3_3 C1_3 C2_3 109.5(3) . . ?
F3_3 C2_3 F2_3 108.0(3) . . ?
F3_3 C2_3 F1_3 107.2(4) . . ?
F2_3 C2_3 F1_3 107.9(4) . . ?
F3_3 C2_3 C1_3 111.3(3) . . ?
F2_3 C2_3 C1_3 112.7(3) . . ?
F1_3 C2_3 C1_3 109.5(4) . . ?
F6_3 C3_3 F4_3 108.0(4) . . ?
F6_3 C3_3 F5_3 107.5(4) . . ?
F4_3 C3_3 F5_3 107.6(4) . . ?
F6_3 C3_3 C1_3 113.0(4) . . ?
F4_3 C3_3 C1_3 110.6(4) . . ?
F5_3 C3_3 C1_3 110.0(4) . . ?
F9_3 C4_3 F7_3 107.2(3) . . ?
F9_3 C4_3 F8_3 107.1(3) . . ?
F7_3 C4_3 F8_3 107.8(3) . . ?
F9_3 C4_3 C1_3 111.1(3) . . ?
F7_3 C4_3 C1_3 111.4(3) . . ?
F8_3 C4_3 C1_3 112.0(3) . . ?
C1_4 O1_4 Al1 152(3) . . ?
O1_4 C1_4 C4_4 109.4(18) . . ?
O1_4 C1_4 C2_4 109.8(18) . . ?
C4_4 C1_4 C2_4 112.0(12) . . ?
O1_4 C1_4 C3_4 110.0(19) . . ?
C4_4 C1_4 C3_4 108.4(13) . . ?
C2_4 C1_4 C3_4 107.3(12) . . ?
F1_4 C2_4 F3_4 110.5(16) . . ?
F1_4 C2_4 F2_4 108.5(15) . . ?
F3_4 C2_4 F2_4 106.7(15) . . ?
F1_4 C2_4 C1_4 109.6(15) . . ?
F3_4 C2_4 C1_4 110.4(13) . . ?
F2_4 C2_4 C1_4 111.0(13) . . ?
F5_4 C3_4 F4_4 106.7(16) . . ?
F5_4 C3_4 F6_4 107.2(18) . . ?
F4_4 C3_4 F6_4 111.4(19) . . ?
F5_4 C3_4 C1_4 111.4(16) . . ?
F4_4 C3_4 C1_4 111.3(16) . . ?
F6_4 C3_4 C1_4 108.8(17) . . ?
F7_4 C4_4 F9_4 106.3(18) . . ?
F7_4 C4_4 F8_4 110.1(16) . . ?
F9_4 C4_4 F8_4 106.3(19) . . ?
F7_4 C4_4 C1_4 109.3(13) . . ?
F9_4 C4_4 C1_4 114.5(19) . . ?
F8_4 C4_4 C1_4 110.2(14) . . ?

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_3 Al1 F1 Si1 -161.5(3) . . . . ?
O1_2 Al1 F1 Si1 76.2(3) . . . . ?
O1_1 Al1 F1 Si1 -40.4(3) . . . . ?
O1_4 Al1 F1 Si1 -163.0(16) . . . . ?
Al1 F1 Si1 C1 -4.5(3) . . . . ?
Al1 F1 Si1 C5 115.0(3) . . . . ?
Al1 F1 Si1 C3 -125.7(3) . . . . ?
F1 Si1 C1 C2 -71.9(2) . . . . ?
C5 Si1 C1 C2 176.7(2) . . . . ?
C3 Si1 C1 C2 37.8(3) . . . . ?
F1 Si1 C3 C4 -176.7(2) . . . . ?
C1 Si1 C3 C4 72.0(3) . . . . ?
C5 Si1 C3 C4 -66.5(3) . . . . ?
F1 Si1 C5 C6 -71.8(2) . . . . ?
C1 Si1 C5 C6 39.8(3) . . . . ?
C3 Si1 C5 C6 179.3(2) . . . . ?
O1_3 Al1 O1_1 C1_1 -80.4(4) . . . . ?
O1_2 Al1 O1_1 C1_1 58.2(3) . . . . ?
O1_4 Al1 O1_1 C1_1 -80.7(16) . . . . ?
F1 Al1 O1_1 C1_1 167.6(2) . . . . ?
Al1 O1_1 C1_1 C3_1 159.7(2) . . . . ?
Al1 O1_1 C1_1 C4_1 39.3(3) . . . . ?
Al1 O1_1 C1_1 C2_1 -81.0(3) . . . . ?
O1_1 C1_1 C2_1 F3_1 -43.5(3) . . . . ?
C3_1 C1_1 C2_1 F3_1 74.4(3) . . . . ?
C4_1 C1_1 C2_1 F3_1 -164.7(2) . . . . ?
O1_1 C1_1 C2_1 F1_1 75.6(3) . . . . ?
C3_1 C1_1 C2_1 F1_1 -166.5(2) . . . . ?
C4_1 C1_1 C2_1 F1_1 -45.6(3) . . . . ?
O1_1 C1_1 C2_1 F2_1 -164.2(2) . . . . ?
C3_1 C1_1 C2_1 F2_1 -46.2(3) . . . . ?
C4_1 C1_1 C2_1 F2_1 74.7(3) . . . . ?
O1_1 C1_1 C3_1 F5_1 72.7(3) . . . . ?
C4_1 C1_1 C3_1 F5_1 -166.4(2) . . . . ?
C2_1 C1_1 C3_1 F5_1 -46.0(3) . . . . ?
O1_1 C1_1 C3_1 F4_1 -46.7(3) . . . . ?
C4_1 C1_1 C3_1 F4_1 74.2(3) . . . . ?
C2_1 C1_1 C3_1 F4_1 -165.4(2) . . . . ?
O1_1 C1_1 C3_1 F6_1 -166.7(2) . . . . ?
C4_1 C1_1 C3_1 F6_1 -45.8(3) . . . . ?
C2_1 C1_1 C3_1 F6_1 74.6(3) . . . . ?
O1_1 C1_1 C4_1 F7_1 77.3(3) . . . . ?
C3_1 C1_1 C4_1 F7_1 -41.8(3) . . . . ?
C2_1 C1_1 C4_1 F7_1 -162.6(2) . . . . ?
O1_1 C1_1 C4_1 F8_1 -161.3(2) . . . . ?
C3_1 C1_1 C4_1 F8_1 79.6(3) . . . . ?
C2_1 C1_1 C4_1 F8_1 -41.2(3) . . . . ?
O1_1 C1_1 C4_1 F9_1 -41.2(3) . . . . ?
C3_1 C1_1 C4_1 F9_1 -160.3(2) . . . . ?
C2_1 C1_1 C4_1 F9_1 78.9(3) . . . . ?
O1_3 Al1 O1_2 C1_2 -24.7(4) . . . . ?
O1_1 Al1 O1_2 C1_2 -164.1(3) . . . . ?
O1_4 Al1 O1_2 C1_2 -23.3(16) . . . . ?
F1 Al1 O1_2 C1_2 91.3(3) . . . . ?
Al1 O1_2 C1_2 C3_2 -58.8(3) . . . . ?
Al1 O1_2 C1_2 C4_2 62.5(3) . . . . ?
Al1 O1_2 C1_2 C2_2 -178.2(2) . . . . ?
O1_2 C1_2 C2_2 F3_2 43.5(3) . . . . ?
C3_2 C1_2 C2_2 F3_2 -76.3(3) . . . . ?
C4_2 C1_2 C2_2 F3_2 163.6(2) . . . . ?
O1_2 C1_2 C2_2 F1_2 -76.0(2) . . . . ?
C3_2 C1_2 C2_2 F1_2 164.2(2) . . . . ?
C4_2 C1_2 C2_2 F1_2 44.0(3) . . . . ?
O1_2 C1_2 C2_2 F2_2 163.7(2) . . . . ?
C3_2 C1_2 C2_2 F2_2 43.9(3) . . . . ?
C4_2 C1_2 C2_2 F2_2 -76.2(3) . . . . ?
O1_2 C1_2 C3_2 F6_2 165.40(19) . . . . ?
C4_2 C1_2 C3_2 F6_2 43.6(3) . . . . ?
C2_2 C1_2 C3_2 F6_2 -76.4(2) . . . . ?
O1_2 C1_2 C3_2 F5_2 -73.4(2) . . . . ?
C4_2 C1_2 C3_2 F5_2 164.78(19) . . . . ?
C2_2 C1_2 C3_2 F5_2 44.8(3) . . . . ?
O1_2 C1_2 C3_2 F4_2 44.7(3) . . . . ?
C4_2 C1_2 C3_2 F4_2 -77.1(2) . . . . ?
C2_2 C1_2 C3_2 F4_2 162.9(2) . . . . ?
O1_2 C1_2 C4_2 F8_2 161.91(19) . . . . ?
C3_2 C1_2 C4_2 F8_2 -76.4(2) . . . . ?
C2_2 C1_2 C4_2 F8_2 43.6(3) . . . . ?
O1_2 C1_2 C4_2 F9_2 40.5(3) . . . . ?
C3_2 C1_2 C4_2 F9_2 162.16(19) . . . . ?
C2_2 C1_2 C4_2 F9_2 -77.8(2) . . . . ?
O1_2 C1_2 C4_2 F7_2 -77.7(2) . . . . ?
C3_2 C1_2 C4_2 F7_2 43.9(3) . . . . ?
C2_2 C1_2 C4_2 F7_2 164.0(2) . . . . ?
O1_2 Al1 O1_3 C1_3 148.3(9) . . . . ?
O1_1 Al1 O1_3 C1_3 -73.9(10) . . . . ?
F1 Al1 O1_3 C1_3 33.0(10) . . . . ?
Al1 O1_3 C1_3 C4_3 156.2(9) . . . . ?
Al1 O1_3 C1_3 C3_3 36.3(11) . . . . ?
Al1 O1_3 C1_3 C2_3 -83.8(10) . . . . ?
O1_3 C1_3 C2_3 F3_3 46.8(5) . . . . ?
C4_3 C1_3 C2_3 F3_3 165.3(3) . . . . ?
C3_3 C1_3 C2_3 F3_3 -74.0(4) . . . . ?
O1_3 C1_3 C2_3 F2_3 168.3(4) . . . . ?
C4_3 C1_3 C2_3 F2_3 -73.1(4) . . . . ?
C3_3 C1_3 C2_3 F2_3 47.5(4) . . . . ?
O1_3 C1_3 C2_3 F1_3 -71.6(5) . . . . ?
C4_3 C1_3 C2_3 F1_3 46.9(5) . . . . ?
C3_3 C1_3 C2_3 F1_3 167.6(4) . . . . ?
O1_3 C1_3 C3_3 F6_3 166.8(5) . . . . ?
C4_3 C1_3 C3_3 F6_3 47.7(5) . . . . ?
C2_3 C1_3 C3_3 F6_3 -73.6(5) . . . . ?
O1_3 C1_3 C3_3 F4_3 45.6(5) . . . . ?
C4_3 C1_3 C3_3 F4_3 -73.5(4) . . . . ?
C2_3 C1_3 C3_3 F4_3 165.3(4) . . . . ?
O1_3 C1_3 C3_3 F5_3 -73.2(5) . . . . ?
C4_3 C1_3 C3_3 F5_3 167.8(4) . . . . ?
C2_3 C1_3 C3_3 F5_3 46.5(4) . . . . ?
O1_3 C1_3 C4_3 F9_3 43.1(5) . . . . ?
C3_3 C1_3 C4_3 F9_3 163.6(3) . . . . ?
C2_3 C1_3 C4_3 F9_3 -75.7(4) . . . . ?
O1_3 C1_3 C4_3 F7_3 -76.3(5) . . . . ?
C3_3 C1_3 C4_3 F7_3 44.2(4) . . . . ?
C2_3 C1_3 C4_3 F7_3 164.8(3) . . . . ?
O1_3 C1_3 C4_3 F8_3 162.8(4) . . . . ?
C3_3 C1_3 C4_3 F8_3 -76.7(4) . . . . ?
C2_3 C1_3 C4_3 F8_3 43.9(4) . . . . ?
O1_2 Al1 O1_4 C1_4 164(6) . . . . ?
O1_1 Al1 O1_4 C1_4 -58(7) . . . . ?
F1 Al1 O1_4 C1_4 49(7) . . . . ?
Al1 O1_4 C1_4 C4_4 -101(6) . . . . ?
Al1 O1_4 C1_4 C2_4 136(6) . . . . ?
Al1 O1_4 C1_4 C3_4 18(7) . . . . ?
O1_4 C1_4 C2_4 F1_4 76(2) . . . . ?
C4_4 C1_4 C2_4 F1_4 -46(2) . . . . ?
C3_4 C1_4 C2_4 F1_4 -164.8(16) . . . . ?
O1_4 C1_4 C2_4 F3_4 -46(2) . . . . ?
C4_4 C1_4 C2_4 F3_4 -168.0(16) . . . . ?
C3_4 C1_4 C2_4 F3_4 73.2(18) . . . . ?
O1_4 C1_4 C2_4 F2_4 -164(2) . . . . ?
C4_4 C1_4 C2_4 F2_4 73.8(18) . . . . ?
C3_4 C1_4 C2_4 F2_4 -45.0(18) . . . . ?
O1_4 C1_4 C3_4 F5_4 77(2) . . . . ?
C4_4 C1_4 C3_4 F5_4 -162.9(18) . . . . ?
C2_4 C1_4 C3_4 F5_4 -42(2) . . . . ?
O1_4 C1_4 C3_4 F4_4 -41(3) . . . . ?
C4_4 C1_4 C3_4 F4_4 78.1(19) . . . . ?
C2_4 C1_4 C3_4 F4_4 -160.8(18) . . . . ?
O1_4 C1_4 C3_4 F6_4 -165(2) . . . . ?
C4_4 C1_4 C3_4 F6_4 -45(2) . . . . ?
C2_4 C1_4 C3_4 F6_4 76(2) . . . . ?
O1_4 C1_4 C4_4 F7_4 74(2) . . . . ?
C2_4 C1_4 C4_4 F7_4 -163.9(16) . . . . ?
C3_4 C1_4 C4_4 F7_4 -45.8(18) . . . . ?
O1_4 C1_4 C4_4 F9_4 -45(3) . . . . ?
C2_4 C1_4 C4_4 F9_4 77(2) . . . . ?
C3_4 C1_4 C4_4 F9_4 -165(2) . . . . ?
O1_4 C1_4 C4_4 F8_4 -165(2) . . . . ?
C2_4 C1_4 C4_4 F8_4 -43(2) . . . . ?
C3_4 C1_4 C4_4 F8_4 75.3(18) . . . . ?

