# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2164047'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2022-04-02 deposited with the CCDC.	2022-12-01 downloaded from the CCDC.
;
_audit_creation_date             2022-04-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H3 Al3 F30'
_chemical_formula_sum            'C36 H3 Al3 F30'
_chemical_formula_weight         1086.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9346(10)
_cell_length_b                   11.6435(11)
_cell_length_c                   15.7246(14)
_cell_angle_alpha                94.033(5)
_cell_angle_beta                 104.990(5)
_cell_angle_gamma                99.074(5)
_cell_volume                     1896.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9815
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      70.38
_cell_measurement_theta_min      3.87
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.619
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5544
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1383 before and 0.0935 after correction.
The Ratio of minimum to maximum transmission is 0.7360.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            66190
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.641
_diffrn_reflns_theta_min         2.929
_diffrn_ambient_temperature      250.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_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                5175
_reflns_number_total             7317
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         7317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.065
_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)+(0.1527P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2196
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_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
Al1 Al 0.96822(9) 0.05180(8) 0.31328(7) 0.0611(3) Uani 1 1 d . . . . .
Al2 Al 0.66294(9) -0.03120(8) 0.27712(7) 0.0595(3) Uani 1 1 d . . . . .
Al3 Al 0.77729(10) 0.05449(8) 0.11898(7) 0.0627(3) Uani 1 1 d . . . . .
F26 F 0.7774(2) 0.26585(17) 0.24625(14) 0.0704(5) Uani 1 1 d . . . . .
F14 F 0.2461(2) 0.1438(2) 0.25843(15) 0.0751(6) Uani 1 1 d . . . . .
F5 F 0.88852(19) -0.19228(18) 0.20368(15) 0.0731(5) Uani 1 1 d . . . . .
F11 F 0.74966(19) 0.18250(19) 0.43657(17) 0.0784(6) Uani 1 1 d . . . . .
F17 F 0.5082(2) -0.47188(17) 0.12039(15) 0.0792(6) Uani 1 1 d . . . . .
F1 F 1.2444(2) 0.02178(18) 0.42504(15) 0.0723(5) Uani 1 1 d . . . . .
F2 F 1.38404(19) -0.1415(2) 0.40105(16) 0.0787(6) Uani 1 1 d . . . . .
F20 F 0.6525(2) -0.17804(17) 0.42644(15) 0.0741(5) Uani 1 1 d . . . . .
F18 F 0.5211(2) -0.55765(16) 0.27841(16) 0.0801(6) Uani 1 1 d . . . . .
F13 F 0.3591(2) 0.31617(18) 0.39313(16) 0.0760(6) Uani 1 1 d . . . . .
F22 F 0.5271(2) -0.26917(18) -0.14233(16) 0.0758(6) Uani 1 1 d . . . . .
F16 F 0.5648(2) -0.23973(18) 0.11533(15) 0.0809(6) Uani 1 1 d . . . . .
F12 F 0.6094(2) 0.33364(18) 0.48336(17) 0.0815(6) Uani 1 1 d . . . . .
F15 F 0.3871(2) -0.00780(19) 0.20971(15) 0.0748(5) Uani 1 1 d . . . . .
F21 F 0.5520(2) -0.08495(18) -0.02365(16) 0.0764(6) Uani 1 1 d . . . . .
F27 F 0.7831(2) 0.49362(18) 0.22401(16) 0.0812(6) Uani 1 1 d . . . . .
F3 F 1.2788(2) -0.33044(19) 0.27832(18) 0.0838(7) Uani 1 1 d . . . . .
F19 F 0.5895(2) -0.41228(19) 0.43003(15) 0.0799(6) Uani 1 1 d . . . . .
F4 F 1.0288(2) -0.3575(2) 0.17980(18) 0.0871(7) Uani 1 1 d . . . . .
F6 F 1.0246(2) 0.11762(17) 0.51092(16) 0.0803(6) Uani 1 1 d . . . . .
F10 F 1.0521(2) 0.3092(2) 0.26133(17) 0.0885(7) Uani 1 1 d . . . . .
F23 F 0.7399(2) -0.3586(2) -0.15279(17) 0.0869(7) Uani 1 1 d . . . . .
F25 F 0.9982(2) -0.0737(2) 0.07541(17) 0.0875(7) Uani 1 1 d . . . . .
F30 F 0.7361(2) 0.1772(2) -0.05845(16) 0.0850(6) Uani 1 1 d . . . . .
F7 F 1.1041(2) 0.3234(2) 0.61579(18) 0.0912(7) Uani 1 1 d . . . . .
F29 F 0.7398(3) 0.4038(2) -0.08104(17) 0.0949(7) Uani 1 1 d . . . . .
F28 F 0.7603(3) 0.56320(18) 0.05916(19) 0.0938(7) Uani 1 1 d . . . . .
F8 F 1.1566(2) 0.52274(19) 0.5436(2) 0.1017(9) Uani 1 1 d . . . . .
F9 F 1.1300(3) 0.5174(2) 0.3673(2) 0.1143(10) Uani 1 1 d . . . . .
F24 F 0.9731(2) -0.2614(3) -0.0452(2) 0.1124(10) Uani 1 1 d . . . . .
C19 C 0.6107(3) -0.2005(3) 0.2713(2) 0.0603(8) Uani 1 1 d . . . . .
C22 C 0.5469(3) -0.4418(3) 0.2753(2) 0.0625(8) Uani 1 1 d . . . . .
C6 C 1.0120(3) -0.1780(3) 0.2533(3) 0.0637(8) Uani 1 1 d . . . . .
C13 C 0.5725(3) 0.0821(3) 0.3212(2) 0.0587(7) Uani 1 1 d . . . . .
C31 C 0.7578(3) 0.2148(3) 0.0953(2) 0.0615(8) Uani 1 1 d . . . . .
C15 C 0.5557(3) 0.2500(3) 0.4159(2) 0.0623(8) Uani 1 1 d . . . . .
C7 C 1.0341(3) 0.2047(3) 0.3824(3) 0.0625(8) Uani 1 1 d . . . . .
C14 C 0.6250(3) 0.1702(3) 0.3910(2) 0.0601(8) Uani 1 1 d . . . . .
C8 C 1.0506(3) 0.2159(3) 0.4722(3) 0.0645(8) Uani 1 1 d . . . . .
C32 C 0.7678(3) 0.2986(3) 0.1636(2) 0.0605(8) Uani 1 1 d . . . . .
C27 C 0.6440(3) -0.2222(3) -0.0885(3) 0.0628(8) Uani 1 1 d . . . . .
C21 C 0.5416(3) -0.3979(3) 0.1956(3) 0.0638(8) Uani 1 1 d . . . . .
C17 C 0.3711(3) 0.1529(3) 0.3014(2) 0.0620(8) Uani 1 1 d . . . . .
C20 C 0.5724(3) -0.2787(3) 0.1950(3) 0.0631(8) Uani 1 1 d . . . . .
C16 C 0.4286(3) 0.2403(3) 0.3707(2) 0.0620(8) Uani 1 1 d . . . . .
C18 C 0.4452(3) 0.0769(3) 0.2787(2) 0.0600(7) Uani 1 1 d . . . . .
C24 C 0.6137(3) -0.2497(3) 0.3493(2) 0.0606(8) Uani 1 1 d . . . . .
C1 C 1.0618(3) -0.0778(3) 0.3132(2) 0.0608(8) Uani 1 1 d . . . . .
C2 C 1.1878(3) -0.0714(3) 0.3639(2) 0.0609(8) Uani 1 1 d . . . . .
C23 C 0.5827(3) -0.3675(3) 0.3532(2) 0.0616(8) Uani 1 1 d . . . . .
C25 C 0.7745(3) -0.0729(3) 0.0306(2) 0.0606(8) Uani 1 1 d . . . . .
C28 C 0.7511(4) -0.2672(3) -0.0930(3) 0.0670(9) Uani 1 1 d . . . . .
C33 C 0.7700(3) 0.4152(3) 0.1541(3) 0.0655(8) Uani 1 1 d . . . . .
C3 C 1.2608(3) -0.1547(3) 0.3519(3) 0.0636(8) Uani 1 1 d . . . . .
C36 C 0.7467(3) 0.2537(3) 0.0131(3) 0.0662(8) Uani 1 1 d . . . . .
C12 C 1.0630(3) 0.3099(3) 0.3483(3) 0.0710(9) Uani 1 1 d . . . . .
C5 C 1.0815(4) -0.2640(3) 0.2404(3) 0.0668(9) Uani 1 1 d . . . . .
C26 C 0.6590(3) -0.1275(3) -0.0267(2) 0.0609(8) Uani 1 1 d . . . . .
C10 C 1.1179(3) 0.4208(3) 0.4912(3) 0.0762(11) Uani 1 1 d . . . . .
C4 C 1.2081(3) -0.2498(3) 0.2905(3) 0.0652(8) Uani 1 1 d . . . . .
C34 C 0.7603(4) 0.4508(3) 0.0713(3) 0.0709(9) Uani 1 1 d . . . . .
C35 C 0.7492(4) 0.3698(3) -0.0006(3) 0.0706(9) Uani 1 1 d . . . . .
C11 C 1.1046(3) 0.4186(3) 0.4021(4) 0.0792(12) Uani 1 1 d . . . . .
C30 C 0.8797(3) -0.1211(3) 0.0219(3) 0.0691(9) Uani 1 1 d . . . . .
C9 C 1.0919(4) 0.3204(3) 0.5281(3) 0.0729(9) Uani 1 1 d . . . . .
C29 C 0.8702(4) -0.2160(4) -0.0378(3) 0.0751(10) Uani 1 1 d . . . . .
H H 0.677(2) 0.0017(19) 0.1800(16) 0.026(6) Uiso 1 1 d . . . . .
HA H 0.825(2) 0.0001(18) 0.3296(16) 0.025(5) Uiso 1 1 d . . . . .
HB H 0.921(2) 0.075(2) 0.2046(17) 0.028(6) Uiso 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
Al1 C7 1.946(4) . ?
Al1 C1 1.952(3) . ?
Al1 HA 1.67(2) . ?
Al1 HB 1.71(2) . ?
Al2 C19 1.952(3) . ?
Al2 C13 1.959(3) . ?
Al2 H 1.64(2) . ?
Al2 HA 1.72(2) . ?
Al3 C31 1.962(3) . ?
Al3 C25 1.951(4) . ?
Al3 H 1.71(2) . ?
Al3 HB 1.76(3) . ?
F26 C32 1.362(4) . ?
F14 C17 1.342(4) . ?
F5 C6 1.351(4) . ?
F11 C14 1.346(4) . ?
F17 C21 1.344(4) . ?
F1 C2 1.349(4) . ?
F2 C3 1.347(4) . ?
F20 C24 1.352(4) . ?
F18 C22 1.341(4) . ?
F13 C16 1.338(4) . ?
F22 C27 1.344(4) . ?
F16 C20 1.349(4) . ?
F12 C15 1.331(4) . ?
F15 C18 1.359(4) . ?
F21 C26 1.350(4) . ?
F27 C33 1.341(4) . ?
F3 C4 1.340(4) . ?
F19 C23 1.339(4) . ?
F4 C5 1.340(4) . ?
F6 C8 1.358(4) . ?
F10 C12 1.342(5) . ?
F23 C28 1.338(4) . ?
F25 C30 1.355(4) . ?
F30 C36 1.353(4) . ?
F7 C9 1.348(5) . ?
F29 C35 1.336(4) . ?
F28 C34 1.336(4) . ?
F8 C10 1.338(5) . ?
F9 C11 1.329(4) . ?
F24 C29 1.343(4) . ?
C19 C20 1.383(5) . ?
C19 C24 1.384(5) . ?
C22 C21 1.378(5) . ?
C22 C23 1.377(5) . ?
C6 C1 1.388(5) . ?
C6 C5 1.383(5) . ?
C13 C14 1.384(5) . ?
C13 C18 1.369(5) . ?
C31 C32 1.371(5) . ?
C31 C36 1.382(5) . ?
C15 C14 1.384(5) . ?
C15 C16 1.370(5) . ?
C7 C8 1.371(5) . ?
C7 C12 1.395(5) . ?
C8 C9 1.389(5) . ?
C32 C33 1.374(5) . ?
C27 C28 1.372(5) . ?
C27 C26 1.377(5) . ?
C21 C20 1.378(4) . ?
C17 C16 1.381(5) . ?
C17 C18 1.377(5) . ?
C24 C23 1.370(5) . ?
C1 C2 1.389(5) . ?
C2 C3 1.382(5) . ?
C25 C26 1.374(5) . ?
C25 C30 1.390(5) . ?
C28 C29 1.379(6) . ?
C33 C34 1.377(5) . ?
C3 C4 1.361(5) . ?
C36 C35 1.380(5) . ?
C12 C11 1.411(6) . ?
C5 C4 1.382(5) . ?
C10 C11 1.369(7) . ?
C10 C9 1.363(6) . ?
C34 C35 1.387(6) . ?
C30 C29 1.372(6) . ?

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
C7 Al1 C1 126.08(15) . . ?
C7 Al1 HA 108.0(8) . . ?
C7 Al1 HB 107.0(8) . . ?
C1 Al1 HA 108.0(7) . . ?
C1 Al1 HB 104.5(8) . . ?
HA Al1 HB 100.3(11) . . ?
C19 Al2 C13 123.37(14) . . ?
C19 Al2 H 109.2(8) . . ?
C19 Al2 HA 106.3(7) . . ?
C13 Al2 H 107.7(8) . . ?
C13 Al2 HA 111.2(7) . . ?
H Al2 HA 95.6(11) . . ?
C31 Al3 H 110.4(7) . . ?
C31 Al3 HB 103.2(7) . . ?
C25 Al3 C31 125.43(15) . . ?
C25 Al3 H 107.4(8) . . ?
C25 Al3 HB 109.9(8) . . ?
H Al3 HB 96.7(11) . . ?
C20 C19 Al2 125.6(3) . . ?
C20 C19 C24 115.5(3) . . ?
C24 C19 Al2 118.9(3) . . ?
F18 C22 C21 120.4(3) . . ?
F18 C22 C23 119.1(3) . . ?
C23 C22 C21 120.4(3) . . ?
F5 C6 C1 118.2(3) . . ?
F5 C6 C5 117.7(3) . . ?
C5 C6 C1 124.0(3) . . ?
C14 C13 Al2 126.5(2) . . ?
C18 C13 Al2 118.0(3) . . ?
C18 C13 C14 115.5(3) . . ?
C32 C31 Al3 120.2(3) . . ?
C32 C31 C36 115.8(3) . . ?
C36 C31 Al3 123.7(3) . . ?
F12 C15 C14 121.4(3) . . ?
F12 C15 C16 119.9(3) . . ?
C16 C15 C14 118.7(3) . . ?
C8 C7 Al1 119.9(3) . . ?
C8 C7 C12 114.4(3) . . ?
C12 C7 Al1 125.7(3) . . ?
F11 C14 C13 119.8(3) . . ?
F11 C14 C15 117.1(3) . . ?
C15 C14 C13 123.0(3) . . ?
F6 C8 C7 118.2(3) . . ?
F6 C8 C9 116.4(3) . . ?
C7 C8 C9 125.4(3) . . ?
F26 C32 C31 118.8(3) . . ?
F26 C32 C33 117.5(3) . . ?
C31 C32 C33 123.7(3) . . ?
F22 C27 C28 121.2(3) . . ?
F22 C27 C26 120.4(3) . . ?
C28 C27 C26 118.3(3) . . ?
F17 C21 C22 119.6(3) . . ?
F17 C21 C20 121.4(3) . . ?
C20 C21 C22 118.9(3) . . ?
F14 C17 C16 119.8(3) . . ?
F14 C17 C18 122.0(3) . . ?
C18 C17 C16 118.2(3) . . ?
F16 C20 C19 120.3(3) . . ?
F16 C20 C21 116.8(3) . . ?
C21 C20 C19 122.9(3) . . ?
F13 C16 C15 120.1(3) . . ?
F13 C16 C17 119.3(3) . . ?
C15 C16 C17 120.6(3) . . ?
F15 C18 C13 118.8(3) . . ?
F15 C18 C17 117.3(3) . . ?
C13 C18 C17 124.0(3) . . ?
F20 C24 C19 118.4(3) . . ?
F20 C24 C23 117.8(3) . . ?
C23 C24 C19 123.8(3) . . ?
C6 C1 Al1 121.4(2) . . ?
C6 C1 C2 114.8(3) . . ?
C2 C1 Al1 123.3(3) . . ?
F1 C2 C1 119.4(3) . . ?
F1 C2 C3 117.8(3) . . ?
C3 C2 C1 122.7(3) . . ?
F19 C23 C22 119.4(3) . . ?
F19 C23 C24 122.1(3) . . ?
C24 C23 C22 118.4(3) . . ?
C26 C25 Al3 119.5(2) . . ?
C26 C25 C30 114.4(3) . . ?
C30 C25 Al3 126.1(3) . . ?
F23 C28 C27 119.7(4) . . ?
F23 C28 C29 120.3(3) . . ?
C27 C28 C29 120.0(3) . . ?
F27 C33 C32 121.0(3) . . ?
F27 C33 C34 120.3(3) . . ?
C32 C33 C34 118.7(3) . . ?
F2 C3 C2 120.0(3) . . ?
F2 C3 C4 120.1(3) . . ?
C4 C3 C2 119.9(3) . . ?
F30 C36 C31 120.0(3) . . ?
F30 C36 C35 116.8(3) . . ?
C35 C36 C31 123.2(4) . . ?
F10 C12 C7 119.5(4) . . ?
F10 C12 C11 118.0(3) . . ?
C7 C12 C11 122.5(4) . . ?
F4 C5 C6 121.2(3) . . ?
F4 C5 C4 120.7(3) . . ?
C4 C5 C6 118.1(3) . . ?
F21 C26 C27 117.1(3) . . ?
F21 C26 C25 118.2(3) . . ?
C25 C26 C27 124.7(3) . . ?
F8 C10 C11 120.0(4) . . ?
F8 C10 C9 118.9(4) . . ?
C9 C10 C11 121.1(4) . . ?
F3 C4 C3 120.1(3) . . ?
F3 C4 C5 119.5(3) . . ?
C3 C4 C5 120.4(3) . . ?
F28 C34 C33 120.5(4) . . ?
F28 C34 C35 119.4(4) . . ?
C33 C34 C35 120.2(3) . . ?
F29 C35 C36 121.1(4) . . ?
F29 C35 C34 120.4(3) . . ?
C36 C35 C34 118.4(3) . . ?
F9 C11 C12 121.0(5) . . ?
F9 C11 C10 120.3(4) . . ?
C10 C11 C12 118.8(3) . . ?
F25 C30 C25 119.1(4) . . ?
F25 C30 C29 117.5(3) . . ?
C29 C30 C25 123.4(4) . . ?
F7 C9 C8 121.4(3) . . ?
F7 C9 C10 120.8(4) . . ?
C10 C9 C8 117.8(4) . . ?
F24 C29 C28 118.2(4) . . ?
F24 C29 C30 122.5(4) . . ?
C30 C29 C28 119.3(3) . . ?

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
Al1 C7 C8 F6 2.5(4) . . . . ?
Al1 C7 C8 C9 -177.4(3) . . . . ?
Al1 C7 C12 F10 -3.6(5) . . . . ?
Al1 C7 C12 C11 176.8(3) . . . . ?
Al1 C1 C2 F1 9.0(4) . . . . ?
Al1 C1 C2 C3 -168.1(3) . . . . ?
Al2 C19 C20 F16 -2.2(5) . . . . ?
Al2 C19 C20 C21 177.3(3) . . . . ?
Al2 C19 C24 F20 0.2(4) . . . . ?
Al2 C19 C24 C23 -178.0(3) . . . . ?
Al2 C13 C14 F11 -1.1(5) . . . . ?
Al2 C13 C14 C15 177.3(3) . . . . ?
Al2 C13 C18 F15 1.5(4) . . . . ?
Al2 C13 C18 C17 -178.4(2) . . . . ?
Al3 C31 C32 F26 -7.0(4) . . . . ?
Al3 C31 C32 C33 172.3(3) . . . . ?
Al3 C31 C36 F30 6.5(5) . . . . ?
Al3 C31 C36 C35 -171.6(3) . . . . ?
Al3 C25 C26 F21 4.7(4) . . . . ?
Al3 C25 C26 C27 -176.3(3) . . . . ?
Al3 C25 C30 F25 -3.8(5) . . . . ?
Al3 C25 C30 C29 175.3(3) . . . . ?
F26 C32 C33 F27 1.0(5) . . . . ?
F26 C32 C33 C34 -179.9(3) . . . . ?
F14 C17 C16 F13 -1.1(5) . . . . ?
F14 C17 C16 C15 179.3(3) . . . . ?
F14 C17 C18 F15 0.8(4) . . . . ?
F14 C17 C18 C13 -179.3(3) . . . . ?
F5 C6 C1 Al1 -10.1(4) . . . . ?
F5 C6 C1 C2 177.8(3) . . . . ?
F5 C6 C5 F4 1.0(5) . . . . ?
F5 C6 C5 C4 179.7(3) . . . . ?
F17 C21 C20 F16 1.4(5) . . . . ?
F17 C21 C20 C19 -178.1(3) . . . . ?
F1 C2 C3 F2 0.5(5) . . . . ?
F1 C2 C3 C4 -179.5(3) . . . . ?
F2 C3 C4 F3 -0.3(5) . . . . ?
F2 C3 C4 C5 179.6(3) . . . . ?
F20 C24 C23 F19 0.2(5) . . . . ?
F20 C24 C23 C22 -178.0(3) . . . . ?
F18 C22 C21 F17 1.1(5) . . . . ?
F18 C22 C21 C20 -178.0(3) . . . . ?
F18 C22 C23 F19 -0.8(5) . . . . ?
F18 C22 C23 C24 177.5(3) . . . . ?
F22 C27 C28 F23 0.9(5) . . . . ?
F22 C27 C28 C29 178.9(3) . . . . ?
F22 C27 C26 F21 -0.3(5) . . . . ?
F22 C27 C26 C25 -179.4(3) . . . . ?
F12 C15 C14 F11 -1.4(5) . . . . ?
F12 C15 C14 C13 -179.9(3) . . . . ?
F12 C15 C16 F13 1.3(5) . . . . ?
F12 C15 C16 C17 -179.0(3) . . . . ?
F27 C33 C34 F28 -1.8(5) . . . . ?
F27 C33 C34 C35 178.8(3) . . . . ?
F4 C5 C4 F3 0.0(5) . . . . ?
F4 C5 C4 C3 -179.9(3) . . . . ?
F6 C8 C9 F7 -0.6(5) . . . . ?
F6 C8 C9 C10 -179.5(3) . . . . ?
F10 C12 C11 F9 1.1(5) . . . . ?
F10 C12 C11 C10 -179.1(3) . . . . ?
F23 C28 C29 F24 -0.9(6) . . . . ?
F23 C28 C29 C30 178.8(3) . . . . ?
F25 C30 C29 F24 -0.8(6) . . . . ?
F25 C30 C29 C28 179.5(3) . . . . ?
F30 C36 C35 F29 0.9(5) . . . . ?
F30 C36 C35 C34 -179.8(3) . . . . ?
F28 C34 C35 F29 0.6(6) . . . . ?
F28 C34 C35 C36 -178.7(3) . . . . ?
F8 C10 C11 F9 0.1(5) . . . . ?
F8 C10 C11 C12 -179.7(3) . . . . ?
F8 C10 C9 F7 0.3(5) . . . . ?
F8 C10 C9 C8 179.3(3) . . . . ?
C19 C24 C23 F19 178.5(3) . . . . ?
C19 C24 C23 C22 0.2(5) . . . . ?
C22 C21 C20 F16 -179.5(3) . . . . ?
C22 C21 C20 C19 1.0(5) . . . . ?
C6 C1 C2 F1 -179.0(3) . . . . ?
C6 C1 C2 C3 3.8(5) . . . . ?
C6 C5 C4 F3 -178.7(3) . . . . ?
C6 C5 C4 C3 1.4(5) . . . . ?
C31 C32 C33 F27 -178.4(3) . . . . ?
C31 C32 C33 C34 0.7(5) . . . . ?
C31 C36 C35 F29 179.1(3) . . . . ?
C31 C36 C35 C34 -1.6(6) . . . . ?
C7 C8 C9 F7 179.3(3) . . . . ?
C7 C8 C9 C10 0.3(6) . . . . ?
C7 C12 C11 F9 -179.3(3) . . . . ?
C7 C12 C11 C10 0.5(5) . . . . ?
C14 C13 C18 F15 -179.7(3) . . . . ?
C14 C13 C18 C17 0.4(5) . . . . ?
C14 C15 C16 F13 -179.9(3) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C8 C7 C12 F10 179.1(3) . . . . ?
C8 C7 C12 C11 -0.5(5) . . . . ?
C32 C31 C36 F30 -179.9(3) . . . . ?
C32 C31 C36 C35 1.9(5) . . . . ?
C32 C33 C34 F28 179.1(3) . . . . ?
C32 C33 C34 C35 -0.3(5) . . . . ?
C27 C28 C29 F24 -179.0(3) . . . . ?
C27 C28 C29 C30 0.7(6) . . . . ?
C21 C22 C23 F19 -178.8(3) . . . . ?
C21 C22 C23 C24 -0.5(5) . . . . ?
C20 C19 C24 F20 178.9(3) . . . . ?
C20 C19 C24 C23 0.7(5) . . . . ?
C16 C15 C14 F11 179.8(3) . . . . ?
C16 C15 C14 C13 1.3(5) . . . . ?
C16 C17 C18 F15 -179.3(3) . . . . ?
C16 C17 C18 C13 0.5(5) . . . . ?
C18 C13 C14 F11 -179.8(3) . . . . ?
C18 C13 C14 C15 -1.3(5) . . . . ?
C18 C17 C16 F13 179.1(3) . . . . ?
C18 C17 C16 C15 -0.6(5) . . . . ?
C24 C19 C20 F16 179.2(3) . . . . ?
C24 C19 C20 C21 -1.3(5) . . . . ?
C1 C6 C5 F4 -178.3(3) . . . . ?
C1 C6 C5 C4 0.4(6) . . . . ?
C1 C2 C3 F2 177.7(3) . . . . ?
C1 C2 C3 C4 -2.3(5) . . . . ?
C2 C3 C4 F3 179.6(3) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C23 C22 C21 F17 179.0(3) . . . . ?
C23 C22 C21 C20 -0.1(5) . . . . ?
C25 C30 C29 F24 -180.0(3) . . . . ?
C25 C30 C29 C28 0.4(6) . . . . ?
C28 C27 C26 F21 -180.0(3) . . . . ?
C28 C27 C26 C25 0.9(5) . . . . ?
C33 C34 C35 F29 -180.0(3) . . . . ?
C33 C34 C35 C36 0.8(6) . . . . ?
C36 C31 C32 F26 179.2(3) . . . . ?
C36 C31 C32 C33 -1.5(5) . . . . ?
C12 C7 C8 F6 -180.0(3) . . . . ?
C12 C7 C8 C9 0.2(5) . . . . ?
C5 C6 C1 Al1 169.2(3) . . . . ?
C5 C6 C1 C2 -2.9(5) . . . . ?
C26 C27 C28 F23 -179.4(3) . . . . ?
C26 C27 C28 C29 -1.3(5) . . . . ?
C26 C25 C30 F25 -179.9(3) . . . . ?
C26 C25 C30 C29 -0.8(5) . . . . ?
C11 C10 C9 F7 -179.4(3) . . . . ?
C11 C10 C9 C8 -0.4(6) . . . . ?
C30 C25 C26 F21 -179.0(3) . . . . ?
C30 C25 C26 C27 0.1(5) . . . . ?
C9 C10 C11 F9 179.8(3) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene and hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2175577'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2022-05-29 deposited with the CCDC.	2022-12-01 downloaded from the CCDC.
;
_audit_creation_date             2022-05-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H9 Al F10 O, C6 H5 Cl'
_chemical_formula_sum            'C29 H14 Al Cl F10 O'
_chemical_formula_weight         630.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3773(5)
_cell_length_b                   11.6740(5)
_cell_length_c                   11.8396(5)
_cell_angle_alpha                110.793(2)
_cell_angle_beta                 104.745(2)
_cell_angle_gamma                107.462(2)
_cell_volume                     1282.28(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      70.104
_cell_measurement_theta_min      4.369
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.552
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_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  0.0421
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17723
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.132
_diffrn_reflns_theta_min         4.368
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_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                4504
_reflns_number_total             4860
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4860
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0768P)²+0.9868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1395
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C27(H27), C25(H25), C4(H4), C26(H26), C29(H29), C11(H11),
 C8(H8), C10(H10), C28(H28), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_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
Al1 Al 0.47988(6) 0.49856(6) 0.61069(5) 0.02262(16) Uani 1 1 d . . . . .
Cl1 Cl -0.04862(9) 0.09224(9) 0.63445(9) 0.0685(3) Uani 1 1 d . . . . .
F5 F 0.46241(13) 0.39509(14) 0.81856(13) 0.0367(3) Uani 1 1 d . . . . .
F1 F 0.79841(13) 0.65896(16) 0.73270(14) 0.0420(3) Uani 1 1 d . . . . .
F6 F 0.41910(14) 0.71154(14) 0.79694(13) 0.0415(3) Uani 1 1 d . . . . .
F10 F 0.17754(14) 0.25863(14) 0.45930(14) 0.0418(3) Uani 1 1 d . . . . .
F4 F 0.65403(16) 0.41630(16) 1.02233(14) 0.0460(4) Uani 1 1 d . . . . .
F9 F -0.05430(14) 0.26456(17) 0.47153(16) 0.0495(4) Uani 1 1 d . . . . .
O1 O 0.46364(14) 0.38155(13) 0.45088(13) 0.0243(3) Uani 1 1 d . . . . .
F8 F -0.04968(15) 0.49096(19) 0.64940(17) 0.0525(4) Uani 1 1 d . . . . .
F3 F 0.91874(16) 0.55935(18) 1.08290(14) 0.0504(4) Uani 1 1 d . . . . .
F2 F 0.98911(14) 0.68209(18) 0.93795(15) 0.0497(4) Uani 1 1 d . . . . .
F7 F 0.18791(17) 0.71556(18) 0.81117(16) 0.0539(4) Uani 1 1 d . . . . .
C12 C 0.6222(2) 0.5248(2) 0.76605(19) 0.0250(4) Uani 1 1 d . . . . .
C2 C 0.4983(2) 0.2069(2) 0.4998(2) 0.0286(4) Uani 1 1 d . . . . .
C18 C 0.3069(2) 0.4862(2) 0.6250(2) 0.0274(4) Uani 1 1 d . . . . .
C17 C 0.5923(2) 0.4659(2) 0.8446(2) 0.0274(4) Uani 1 1 d . . . . .
C13 C 0.7585(2) 0.5966(2) 0.8019(2) 0.0294(4) Uani 1 1 d . . . . .
C1 C 0.4285(2) 0.2361(2) 0.3949(2) 0.0289(4) Uani 1 1 d . . . . .
H1A H 0.456443 0.208095 0.320679 0.035 Uiso 1 1 calc R U . . .
H1B H 0.329763 0.183709 0.360415 0.035 Uiso 1 1 calc R U . . .
C23 C 0.3021(2) 0.5978(2) 0.7134(2) 0.0312(5) Uani 1 1 d . . . . .
C19 C 0.1838(2) 0.3744(2) 0.5464(2) 0.0308(4) Uani 1 1 d . . . . .
C20 C 0.0636(2) 0.3737(3) 0.5527(2) 0.0359(5) Uani 1 1 d . . . . .
C16 C 0.6893(2) 0.4753(2) 0.9497(2) 0.0323(5) Uani 1 1 d . . . . .
C5 C 0.4285(2) 0.1388(2) 0.5517(2) 0.0314(5) Uani 1 1 d . . . . .
H5 H 0.333230 0.105600 0.518431 0.038 Uiso 1 1 calc R U . . .
C15 C 0.8227(2) 0.5470(2) 0.9803(2) 0.0352(5) Uani 1 1 d . . . . .
C14 C 0.8589(2) 0.6094(2) 0.9065(2) 0.0342(5) Uani 1 1 d . . . . .
C22 C 0.1861(2) 0.6036(3) 0.7244(2) 0.0366(5) Uani 1 1 d . . . . .
C3 C 0.6405(2) 0.2553(2) 0.5475(3) 0.0386(5) Uani 1 1 d . . . . .
H3 H 0.688274 0.300583 0.509271 0.046 Uiso 1 1 calc R U . . .
C21 C 0.0655(2) 0.4889(3) 0.6424(2) 0.0377(5) Uani 1 1 d . . . . .
C6 C 0.4968(3) 0.1169(2) 0.6554(2) 0.0401(6) Uani 1 1 d . . . . .
C24 C 0.0714(3) 0.0990(3) 0.7671(3) 0.0460(6) Uani 1 1 d . . . . .
C7 C 0.6392(3) 0.1691(2) 0.7042(2) 0.0474(7) Uani 1 1 d . . . . .
C27 C 0.2571(3) 0.1127(3) 0.9755(3) 0.0508(7) Uani 1 1 d . . . . .
H27 H 0.322309 0.120013 1.049425 0.061 Uiso 1 1 calc R U . . .
C25 C 0.2019(3) 0.1876(3) 0.8138(3) 0.0460(6) Uani 1 1 d . . . . .
H25 H 0.228245 0.243886 0.774837 0.055 Uiso 1 1 calc R U . . .
C4 C 0.7092(3) 0.2377(3) 0.6473(3) 0.0481(7) Uani 1 1 d . . . . .
H4 H 0.804494 0.271488 0.678931 0.058 Uiso 1 1 calc R U . . .
C26 C 0.2947(3) 0.1943(3) 0.9180(3) 0.0468(6) Uani 1 1 d . . . . .
H26 H 0.386589 0.255975 0.951592 0.056 Uiso 1 1 calc R U . . .
C29 C 0.0282(3) 0.0146(3) 0.8187(3) 0.0572(7) Uani 1 1 d . . . . .
H29 H -0.064072 -0.046451 0.783722 0.069 Uiso 1 1 calc R U . . .
C11 C 0.4271(4) 0.0477(3) 0.7109(3) 0.0555(8) Uani 1 1 d . . . . .
H11 H 0.331516 0.009944 0.677286 0.067 Uiso 1 1 calc R U . . .
C8 C 0.7089(4) 0.1526(3) 0.8114(3) 0.0680(11) Uani 1 1 d . . . . .
H8 H 0.804311 0.187061 0.844901 0.082 Uiso 1 1 calc R U . . .
C10 C 0.5005(6) 0.0351(4) 0.8165(3) 0.0761(13) Uani 1 1 d . . . . .
H10 H 0.454540 -0.010541 0.855587 0.091 Uiso 1 1 calc R U . . .
C28 C 0.1248(3) 0.0212(3) 0.9251(4) 0.0616(8) Uani 1 1 d . . . . .
H28 H 0.098731 -0.037421 0.961914 0.074 Uiso 1 1 calc R U . . .
C9 C 0.6418(6) 0.0894(4) 0.8654(3) 0.0819(14) Uani 1 1 d . . . . .
H9 H 0.690248 0.080928 0.937909 0.098 Uiso 1 1 calc R U . . .


_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 Al1 2.7828(11) 2_666 ?
Al1 O1 1.8209(14) . ?
Al1 O1 1.8237(14) 2_666 ?
Al1 C12 1.971(2) . ?
Al1 C18 1.985(2) . ?
Cl1 C24 1.758(3) . ?
F5 C17 1.348(3) . ?
F1 C13 1.350(2) . ?
F6 C23 1.360(3) . ?
F10 C19 1.346(3) . ?
F4 C16 1.343(3) . ?
F9 C20 1.340(3) . ?
O1 C1 1.464(2) . ?
F8 C21 1.340(3) . ?
F3 C15 1.340(3) . ?
F2 C14 1.339(3) . ?
F7 C22 1.336(3) . ?
C12 C17 1.389(3) . ?
C12 C13 1.385(3) . ?
C2 C1 1.500(3) . ?
C2 C5 1.363(3) . ?
C2 C3 1.420(3) . ?
C18 C23 1.378(3) . ?
C18 C19 1.381(3) . ?
C17 C16 1.383(3) . ?
C13 C14 1.381(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C23 C22 1.378(3) . ?
C19 C20 1.386(3) . ?
C20 C21 1.377(4) . ?
C16 C15 1.370(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.426(3) . ?
C15 C14 1.386(3) . ?
C22 C21 1.384(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.359(4) . ?
C6 C7 1.418(4) . ?
C6 C11 1.405(4) . ?
C24 C25 1.354(4) . ?
C24 C29 1.369(4) . ?
C7 C4 1.416(4) . ?
C7 C8 1.424(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.386(4) . ?
C27 C28 1.374(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.364(4) . ?
C4 H4 0.9500 . ?
C26 H26 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.406(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.398(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.335(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.405(7) . ?
C28 H28 0.9500 . ?
C9 H9 0.9500 . ?

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 Al1 40.18(4) 2_666 2_666 ?
O1 Al1 Al1 40.26(4) . 2_666 ?
O1 Al1 O1 80.44(7) . 2_666 ?
O1 Al1 C12 115.66(8) . . ?
O1 Al1 C12 113.71(8) 2_666 . ?
O1 Al1 C18 115.02(8) . . ?
O1 Al1 C18 110.20(8) 2_666 . ?
C12 Al1 Al1 123.15(7) . 2_666 ?
C12 Al1 C18 116.43(8) . . ?
C18 Al1 Al1 120.20(7) . 2_666 ?
Al1 O1 Al1 99.56(7) . 2_666 ?
C1 O1 Al1 130.43(12) . 2_666 ?
C1 O1 Al1 129.75(12) . . ?
C17 C12 Al1 121.70(15) . . ?
C13 C12 Al1 123.44(15) . . ?
C13 C12 C17 114.78(19) . . ?
C5 C2 C1 121.3(2) . . ?
C5 C2 C3 120.1(2) . . ?
C3 C2 C1 118.6(2) . . ?
C23 C18 Al1 119.92(16) . . ?
C23 C18 C19 114.75(19) . . ?
C19 C18 Al1 125.21(16) . . ?
F5 C17 C12 119.31(18) . . ?
F5 C17 C16 117.17(18) . . ?
C16 C17 C12 123.5(2) . . ?
F1 C13 C12 119.53(18) . . ?
F1 C13 C14 116.71(19) . . ?
C14 C13 C12 123.8(2) . . ?
O1 C1 C2 109.45(16) . . ?
O1 C1 H1A 109.8 . . ?
O1 C1 H1B 109.8 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
F6 C23 C18 118.80(19) . . ?
F6 C23 C22 116.5(2) . . ?
C18 C23 C22 124.7(2) . . ?
F10 C19 C18 119.61(19) . . ?
F10 C19 C20 117.1(2) . . ?
C18 C19 C20 123.3(2) . . ?
F9 C20 C19 121.4(2) . . ?
F9 C20 C21 119.4(2) . . ?
C21 C20 C19 119.1(2) . . ?
F4 C16 C17 120.7(2) . . ?
F4 C16 C15 120.1(2) . . ?
C15 C16 C17 119.2(2) . . ?
C2 C5 H5 119.6 . . ?
C2 C5 C6 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
F3 C15 C16 120.4(2) . . ?
F3 C15 C14 119.6(2) . . ?
C16 C15 C14 120.0(2) . . ?
F2 C14 C13 121.1(2) . . ?
F2 C14 C15 120.1(2) . . ?
C13 C14 C15 118.8(2) . . ?
F7 C22 C23 121.8(2) . . ?
F7 C22 C21 120.1(2) . . ?
C23 C22 C21 118.1(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
F8 C21 C20 120.1(2) . . ?
F8 C21 C22 119.8(2) . . ?
C20 C21 C22 120.0(2) . . ?
C7 C6 C5 118.4(2) . . ?
C11 C6 C5 121.8(3) . . ?
C11 C6 C7 119.8(3) . . ?
C25 C24 Cl1 118.6(2) . . ?
C25 C24 C29 123.0(3) . . ?
C29 C24 Cl1 118.3(2) . . ?
C6 C7 C8 118.9(3) . . ?
C4 C7 C6 119.7(2) . . ?
C4 C7 C8 121.4(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C28 C27 C26 119.6(3) . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.7(3) . . ?
C26 C25 H25 120.7 . . ?
C3 C4 C7 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C7 C4 H4 119.9 . . ?
C27 C26 H26 119.5 . . ?
C25 C26 C27 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C24 C29 H29 121.0 . . ?
C24 C29 C28 117.9(3) . . ?
C28 C29 H29 121.0 . . ?
C6 C11 H11 120.5 . . ?
C10 C11 C6 119.0(4) . . ?
C10 C11 H11 120.5 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C27 C28 C29 119.7(3) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C8 C9 C10 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 Al1 O1 C1 174.56(19) 2_666 . . . ?
Al1 O1 C1 C2 -41.1(2) . . . . ?
Al1 O1 C1 C2 131.84(16) 2_666 . . . ?
Al1 C12 C17 F5 -3.8(3) . . . . ?
Al1 C12 C17 C16 176.15(16) . . . . ?
Al1 C12 C13 F1 3.7(3) . . . . ?
Al1 C12 C13 C14 -176.43(17) . . . . ?
Al1 C18 C23 F6 -5.3(3) . . . . ?
Al1 C18 C23 C22 174.90(18) . . . . ?
Al1 C18 C19 F10 5.8(3) . . . . ?
Al1 C18 C19 C20 -174.67(17) . . . . ?
Cl1 C24 C25 C26 179.0(2) . . . . ?
Cl1 C24 C29 C28 -179.7(3) . . . . ?
F5 C17 C16 F4 -0.3(3) . . . . ?
F5 C17 C16 C15 -179.60(19) . . . . ?
F1 C13 C14 F2 1.0(3) . . . . ?
F1 C13 C14 C15 -179.9(2) . . . . ?
F6 C23 C22 F7 1.0(3) . . . . ?
F6 C23 C22 C21 -178.9(2) . . . . ?
F10 C19 C20 F9 -2.8(3) . . . . ?
F10 C19 C20 C21 178.6(2) . . . . ?
F4 C16 C15 F3 -0.3(3) . . . . ?
F4 C16 C15 C14 -179.1(2) . . . . ?
F9 C20 C21 F8 0.8(3) . . . . ?
F9 C20 C21 C22 -178.3(2) . . . . ?
O1 Al1 O1 Al1 0.0 2_666 . . 2_666 ?
O1 Al1 O1 C1 174.56(19) 2_666 . . . ?
F3 C15 C14 F2 -0.3(3) . . . . ?
F3 C15 C14 C13 -179.3(2) . . . . ?
F7 C22 C21 F8 0.7(3) . . . . ?
F7 C22 C21 C20 179.8(2) . . . . ?
C12 Al1 O1 Al1 -111.80(9) . . . 2_666 ?
C12 Al1 O1 C1 62.76(18) . . . . ?
C12 C17 C16 F4 179.79(19) . . . . ?
C12 C17 C16 C15 0.5(3) . . . . ?
C12 C13 C14 F2 -178.9(2) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C2 C5 C6 C7 0.7(3) . . . . ?
C2 C5 C6 C11 179.7(2) . . . . ?
C2 C3 C4 C7 0.7(4) . . . . ?
C18 Al1 O1 Al1 107.92(9) . . . 2_666 ?
C18 Al1 O1 C1 -77.52(17) . . . . ?
C18 C23 C22 F7 -179.2(2) . . . . ?
C18 C23 C22 C21 0.9(4) . . . . ?
C18 C19 C20 F9 177.7(2) . . . . ?
C18 C19 C20 C21 -1.0(3) . . . . ?
C17 C12 C13 F1 -179.42(18) . . . . ?
C17 C12 C13 C14 0.5(3) . . . . ?
C17 C16 C15 F3 179.0(2) . . . . ?
C17 C16 C15 C14 0.3(3) . . . . ?
C13 C12 C17 F5 179.26(18) . . . . ?
C13 C12 C17 C16 -0.8(3) . . . . ?
C1 C2 C5 C6 -177.24(18) . . . . ?
C1 C2 C3 C4 176.5(2) . . . . ?
C23 C18 C19 F10 -178.11(19) . . . . ?
C23 C18 C19 C20 1.4(3) . . . . ?
C23 C22 C21 F8 -179.4(2) . . . . ?
C23 C22 C21 C20 -0.3(3) . . . . ?
C19 C18 C23 F6 178.43(18) . . . . ?
C19 C18 C23 C22 -1.4(3) . . . . ?
C19 C20 C21 F8 179.5(2) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C16 C15 C14 F2 178.5(2) . . . . ?
C16 C15 C14 C13 -0.6(3) . . . . ?
C5 C2 C1 O1 109.1(2) . . . . ?
C5 C2 C3 C4 -1.6(3) . . . . ?
C5 C6 C7 C4 -1.7(3) . . . . ?
C5 C6 C7 C8 177.5(2) . . . . ?
C5 C6 C11 C10 -177.0(2) . . . . ?
C3 C2 C1 O1 -69.0(2) . . . . ?
C3 C2 C5 C6 0.9(3) . . . . ?
C6 C7 C4 C3 1.0(4) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C6 C11 C10 C9 -0.8(4) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C24 C29 C28 C27 1.5(5) . . . . ?
C7 C6 C11 C10 1.9(4) . . . . ?
C7 C8 C9 C10 1.2(5) . . . . ?
C25 C24 C29 C28 0.0(5) . . . . ?
C4 C7 C8 C9 179.1(3) . . . . ?
C26 C27 C28 C29 -2.3(5) . . . . ?
C29 C24 C25 C26 -0.7(4) . . . . ?
C11 C6 C7 C4 179.4(2) . . . . ?
C11 C6 C7 C8 -1.5(3) . . . . ?
C11 C10 C9 C8 -0.8(5) . . . . ?
C8 C7 C4 C3 -178.2(2) . . . . ?
C28 C27 C26 C25 1.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chlorobenzene and hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_11_sq
_database_code_depnum_ccdc_archive 'CCDC 2164050'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2022-04-07 deposited with the CCDC.	2022-12-01 downloaded from the CCDC.
;
_audit_creation_date             2022-04-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H8 Al2 Br2 F20'
_chemical_formula_sum            'C40 H8 Al2 Br2 F20'
_chemical_formula_weight         1082.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8687(4)
_cell_length_b                   11.0798(5)
_cell_length_c                   11.7308(5)
_cell_angle_alpha                86.250(2)
_cell_angle_beta                 63.214(2)
_cell_angle_gamma                61.222(2)
_cell_volume                     1084.39(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9735
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      70.13
_cell_measurement_theta_min      4.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.836
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38344
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.315
_diffrn_reflns_theta_min         4.303
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3946
_reflns_number_total             4129
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.414
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+0.6851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0854
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Br01-C6 \\sim Br1-C6
 with sigma of 0.02
2. Others
 Sof(Br1)=1-FVAR(1)
 Sof(Br01)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Br01 Br 0.4075(2) -0.3314(2) 0.58694(17) 0.0268(5) Uani 0.341(9) 1 d D . P A 1
Al1 Al 0.93972(7) 0.14237(6) 0.47347(5) 0.02602(13) Uani 1 1 d . . . . .
F5 F 0.97429(14) 0.37497(12) 0.55060(12) 0.0361(3) Uani 1 1 d . . . . .
F1 F 0.56994(14) 0.25750(13) 0.70114(11) 0.0356(3) Uani 1 1 d . . . . .
F10 F 1.22741(16) -0.06350(13) 0.21355(11) 0.0410(3) Uani 1 1 d . . . . .
F4 F 0.77747(16) 0.60130(13) 0.74616(14) 0.0445(3) Uani 1 1 d . . . . .
F2 F 0.37830(14) 0.48006(14) 0.89600(12) 0.0444(3) Uani 1 1 d . . . . .
F6 F 0.85571(16) 0.42244(13) 0.35669(12) 0.0425(3) Uani 1 1 d . . . . .
F3 F 0.48005(16) 0.65289(13) 0.92105(13) 0.0463(3) Uani 1 1 d . . . . .
F9 F 1.37403(18) -0.01942(17) -0.02589(12) 0.0567(4) Uani 1 1 d . . . . .
F7 F 1.0008(3) 0.46537(18) 0.11879(17) 0.0734(5) Uani 1 1 d . . . . .
F8 F 1.2606(3) 0.2444(2) -0.07600(15) 0.0832(6) Uani 1 1 d . . . . .
C1 C 0.8748(2) -0.00200(18) 0.48259(15) 0.0213(3) Uani 1 1 d . . . . .
C10 C 0.6282(2) 0.3383(2) 0.70960(19) 0.0297(4) Uani 1 1 d . . . . .
C9 C 0.7817(2) 0.30614(19) 0.61853(18) 0.0272(4) Uani 1 1 d . . . . .
C15 C 1.0379(2) 0.1777(2) 0.29626(18) 0.0285(4) Uani 1 1 d . . . . .
C14 C 0.8256(2) 0.3991(2) 0.63522(19) 0.0298(4) Uani 1 1 d . . . . .
C20 C 1.1696(2) 0.0698(2) 0.19368(19) 0.0321(4) Uani 1 1 d . . . . .
C11 C 0.5264(2) 0.4529(2) 0.81069(19) 0.0329(4) Uani 1 1 d . . . . .
C3 C 0.6935(2) -0.11069(19) 0.52428(19) 0.0288(4) Uani 1 1 d . . . . .
C2 C 0.7908(2) -0.05035(19) 0.50048(17) 0.0283(4) Uani 1 1 d . . . . .
C13 C 0.7282(3) 0.5151(2) 0.7343(2) 0.0332(4) Uani 1 1 d . . . . .
C4 C 0.5845(3) -0.0994(2) 0.6512(2) 0.0343(4) Uani 1 1 d . . . . .
H4 H 0.572418 -0.049158 0.721717 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5771(3) 0.5410(2) 0.8235(2) 0.0345(4) Uani 1 1 d . . . . .
C16 C 0.9848(3) 0.3098(2) 0.2648(2) 0.0341(4) Uani 1 1 d . . . . .
C5 C 0.4937(3) -0.1616(2) 0.6746(2) 0.0401(5) Uani 1 1 d . . . . .
H5 H 0.418620 -0.154595 0.760968 0.048 Uiso 1 1 calc R U . . .
C8 C 0.7096(3) -0.1837(2) 0.4203(2) 0.0366(5) Uani 1 1 d . . . . .
H8 H 0.783372 -0.190524 0.333444 0.044 Uiso 1 1 calc R U . . .
C19 C 1.2464(3) 0.0892(3) 0.0694(2) 0.0419(5) Uani 1 1 d . . . . .
C7 C 0.6189(3) -0.2454(2) 0.4437(2) 0.0396(5) Uani 1 1 d . . . . .
H7 H 0.628883 -0.294605 0.373776 0.047 Uiso 1 1 calc R U . . .
C6 C 0.5138(3) -0.2343(2) 0.5701(3) 0.0398(5) Uani 1 1 d D . . . .
C17 C 1.0571(3) 0.3345(3) 0.1419(2) 0.0474(6) Uani 1 1 d . . . . .
C18 C 1.1883(4) 0.2236(3) 0.0443(2) 0.0524(6) Uani 1 1 d . . . . .
Br1 Br 0.3815(4) -0.3171(3) 0.6139(4) 0.0649(4) Uani 0.659(9) 1 d D . P A 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
Br01 C6 1.869(3) . ?
Al1 Al1 2.9249(11) 2_756 ?
Al1 C1 2.0159(18) . ?
Al1 C1 2.1356(18) 2_756 ?
Al1 C9 1.9767(19) . ?
Al1 C15 1.9774(19) . ?
F5 C14 1.357(2) . ?
F1 C10 1.352(2) . ?
F10 C20 1.351(2) . ?
F4 C13 1.340(2) . ?
F2 C11 1.343(2) . ?
F6 C16 1.347(3) . ?
F3 C12 1.341(2) . ?
F9 C19 1.339(3) . ?
F7 C17 1.340(3) . ?
F8 C18 1.339(3) . ?
C1 C2 1.204(3) . ?
C10 C9 1.386(3) . ?
C10 C11 1.379(3) . ?
C9 C14 1.382(3) . ?
C15 C20 1.383(3) . ?
C15 C16 1.386(3) . ?
C14 C13 1.379(3) . ?
C20 C19 1.380(3) . ?
C11 C12 1.375(3) . ?
C3 C2 1.426(3) . ?
C3 C4 1.389(3) . ?
C3 C8 1.405(3) . ?
C13 C12 1.382(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C16 C17 1.380(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.376(3) . ?
C19 C18 1.381(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.372(4) . ?
C6 Br1 1.927(3) . ?
C17 C18 1.371(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Al1 Al1 43.57(5) 2_756 2_756 ?
C1 Al1 Al1 46.90(5) . 2_756 ?
C1 Al1 C1 90.46(7) . 2_756 ?
C9 Al1 Al1 120.30(6) . 2_756 ?
C9 Al1 C1 108.30(7) . 2_756 ?
C9 Al1 C1 113.54(8) . . ?
C9 Al1 C15 117.88(8) . . ?
C15 Al1 Al1 121.09(7) . 2_756 ?
C15 Al1 C1 108.84(7) . 2_756 ?
C15 Al1 C1 114.03(8) . . ?
Al1 C1 Al1 89.54(7) . 2_756 ?
C2 C1 Al1 159.48(15) . . ?
C2 C1 Al1 108.05(14) . 2_756 ?
F1 C10 C9 120.31(17) . . ?
F1 C10 C11 116.43(17) . . ?
C11 C10 C9 123.25(19) . . ?
C10 C9 Al1 126.74(15) . . ?
C14 C9 Al1 118.40(14) . . ?
C14 C9 C10 114.86(17) . . ?
C20 C15 Al1 121.51(14) . . ?
C20 C15 C16 114.74(17) . . ?
C16 C15 Al1 123.74(15) . . ?
F5 C14 C9 118.69(17) . . ?
F5 C14 C13 117.23(18) . . ?
C13 C14 C9 124.07(18) . . ?
F10 C20 C15 119.23(17) . . ?
F10 C20 C19 116.87(19) . . ?
C19 C20 C15 123.9(2) . . ?
F2 C11 C10 120.96(19) . . ?
F2 C11 C12 119.62(18) . . ?
C12 C11 C10 119.42(18) . . ?
C4 C3 C2 119.69(18) . . ?
C4 C3 C8 119.92(19) . . ?
C8 C3 C2 120.38(18) . . ?
C1 C2 C3 178.02(19) . . ?
F4 C13 C14 121.50(19) . . ?
F4 C13 C12 119.92(18) . . ?
C14 C13 C12 118.58(19) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.2 . . ?
F3 C12 C11 120.37(19) . . ?
F3 C12 C13 119.8(2) . . ?
C11 C12 C13 119.81(18) . . ?
F6 C16 C15 119.86(17) . . ?
F6 C16 C17 116.64(19) . . ?
C17 C16 C15 123.5(2) . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.0(2) . . ?
C6 C5 H5 120.5 . . ?
C3 C8 H8 119.8 . . ?
C7 C8 C3 120.3(2) . . ?
C7 C8 H8 119.8 . . ?
F9 C19 C20 121.2(2) . . ?
F9 C19 C18 120.22(19) . . ?
C20 C19 C18 118.6(2) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 C8 118.6(2) . . ?
C6 C7 H7 120.7 . . ?
C5 C6 Br01 123.81(19) . . ?
C5 C6 Br1 115.5(2) . . ?
C7 C6 Br01 113.62(18) . . ?
C7 C6 C5 122.5(2) . . ?
C7 C6 Br1 122.0(2) . . ?
F7 C17 C16 120.4(2) . . ?
F7 C17 C18 120.5(2) . . ?
C18 C17 C16 119.2(2) . . ?
F8 C18 C19 119.5(2) . . ?
F8 C18 C17 120.4(2) . . ?
C17 C18 C19 120.1(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
Al1 C9 C14 F5 0.8(2) . . . . ?
Al1 C9 C14 C13 -178.27(16) . . . . ?
Al1 C15 C20 F10 3.4(3) . . . . ?
Al1 C15 C20 C19 -177.48(17) . . . . ?
Al1 C15 C16 F6 -2.5(3) . . . . ?
Al1 C15 C16 C17 177.78(18) . . . . ?
F5 C14 C13 F4 0.6(3) . . . . ?
F5 C14 C13 C12 -178.84(17) . . . . ?
F1 C10 C9 Al1 -3.2(3) . . . . ?
F1 C10 C9 C14 178.04(16) . . . . ?
F1 C10 C11 F2 0.7(3) . . . . ?
F1 C10 C11 C12 -178.77(17) . . . . ?
F10 C20 C19 F9 -1.2(3) . . . . ?
F10 C20 C19 C18 178.3(2) . . . . ?
F4 C13 C12 F3 0.4(3) . . . . ?
F4 C13 C12 C11 179.61(18) . . . . ?
F2 C11 C12 F3 0.6(3) . . . . ?
F2 C11 C12 C13 -178.64(18) . . . . ?
F6 C16 C17 F7 1.3(3) . . . . ?
F6 C16 C17 C18 -179.5(2) . . . . ?
F9 C19 C18 F8 0.0(4) . . . . ?
F9 C19 C18 C17 179.7(2) . . . . ?
F7 C17 C18 F8 -1.0(4) . . . . ?
F7 C17 C18 C19 179.3(2) . . . . ?
C10 C9 C14 F5 179.70(16) . . . . ?
C10 C9 C14 C13 0.6(3) . . . . ?
C10 C11 C12 F3 180.00(18) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C9 C10 C11 F2 179.56(18) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C9 C14 C13 F4 179.65(18) . . . . ?
C9 C14 C13 C12 0.2(3) . . . . ?
C15 C20 C19 F9 179.6(2) . . . . ?
C15 C20 C19 C18 -0.8(4) . . . . ?
C15 C16 C17 F7 -179.0(2) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C14 C13 C12 F3 179.82(18) . . . . ?
C14 C13 C12 C11 -1.0(3) . . . . ?
C20 C15 C16 F6 178.88(18) . . . . ?
C20 C15 C16 C17 -0.8(3) . . . . ?
C20 C19 C18 F8 -179.5(2) . . . . ?
C20 C19 C18 C17 0.1(4) . . . . ?
C11 C10 C9 Al1 177.97(15) . . . . ?
C11 C10 C9 C14 -0.8(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C3 C8 C7 C6 -0.3(3) . . . . ?
C2 C3 C4 C5 -178.01(19) . . . . ?
C2 C3 C8 C7 178.09(18) . . . . ?
C4 C3 C8 C7 -0.6(3) . . . . ?
C4 C5 C6 Br01 176.73(18) . . . . ?
C4 C5 C6 C7 -1.0(3) . . . . ?
C4 C5 C6 Br1 179.87(17) . . . . ?
C16 C15 C20 F10 -178.00(18) . . . . ?
C16 C15 C20 C19 1.1(3) . . . . ?
C16 C17 C18 F8 179.8(2) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C8 C3 C4 C5 0.7(3) . . . . ?
C8 C7 C6 Br01 -176.85(17) . . . . ?
C8 C7 C6 C5 1.1(3) . . . . ?
C8 C7 C6 Br1 -179.83(17) . . . . ?

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 161.4 47.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene and hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_final_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2175593'
loop_
_audit_author_name
_audit_author_address
'Levy Cao'
;Ningbo University
China
;
_audit_update_record             
;
2022-05-29 deposited with the CCDC.	2022-12-01 downloaded from the CCDC.
;
_audit_creation_date             2022-05-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 Al F10 N4'
_chemical_formula_sum            'C26 H21 Al F10 N4'
_chemical_formula_weight         606.45
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6102(5)
_cell_length_b                   25.9241(10)
_cell_length_c                   11.8202(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.369(2)
_cell_angle_gamma                90
_cell_volume                     3265.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0718 before and 0.0566 after correction.
The Ratio of minimum to maximum transmission is 0.8915.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_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  0.1038
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            73655
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         2.035
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4448
_reflns_number_total             8091
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         8091
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0945P)²+0.4971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1770
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All Al(H) groups
2.a Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_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
Al1 Al 0.74703(7) 0.35515(3) 0.26634(6) 0.02601(19) Uani 1 1 d . . . . .
H H 0.757(2) 0.2851(10) 0.286(2) 0.039 Uiso 1 1 d . U . . .
N1 N 0.80362(19) 0.35077(8) 0.11829(18) 0.0285(5) Uani 1 1 d . . . . .
N2 N 0.9575(3) 0.34078(11) -0.1468(2) 0.0511(7) Uani 1 1 d . . . . .
N3 N 0.69111(18) 0.35825(8) 0.41400(18) 0.0268(5) Uani 1 1 d . . . . .
N4 N 0.5676(2) 0.36061(9) 0.7018(2) 0.0438(6) Uani 1 1 d . . . . .
F1 F 0.52801(15) 0.30273(5) 0.05871(14) 0.0417(4) Uani 1 1 d . . . . .
F2 F 0.30700(16) 0.33312(7) -0.10795(16) 0.0555(5) Uani 1 1 d . . . . .
F3 F 0.23363(15) 0.43360(7) -0.11528(16) 0.0552(5) Uani 1 1 d . . . . .
F4 F 0.38579(15) 0.50214(6) 0.04930(15) 0.0439(4) Uani 1 1 d . . . . .
F5 F 0.60647(15) 0.47284(5) 0.21745(14) 0.0404(4) Uani 1 1 d . . . . .
F6 F 0.97854(14) 0.32607(6) 0.50242(13) 0.0398(4) Uani 1 1 d . . . . .
F7 F 1.19715(16) 0.37147(7) 0.63263(15) 0.0534(5) Uani 1 1 d . . . . .
F8 F 1.24681(15) 0.46797(7) 0.57135(16) 0.0533(5) Uani 1 1 d . . . . .
F9 F 1.07313(16) 0.51763(6) 0.37744(16) 0.0499(5) Uani 1 1 d . . . . .
F10 F 0.85525(15) 0.47230(6) 0.24270(15) 0.0471(4) Uani 1 1 d . . . . .
C1 C 0.5804(2) 0.38613(9) 0.1483(2) 0.0254(5) Uani 1 1 d . . . . .
C2 C 0.4967(2) 0.35330(9) 0.0608(2) 0.0302(6) Uani 1 1 d . . . . .
C3 C 0.3820(2) 0.36782(10) -0.0271(2) 0.0348(6) Uani 1 1 d . . . . .
C4 C 0.3447(2) 0.41819(10) -0.0313(2) 0.0348(6) Uani 1 1 d . . . . .
C5 C 0.4221(2) 0.45246(10) 0.0528(2) 0.0313(6) Uani 1 1 d . . . . .
C6 C 0.5360(2) 0.43596(10) 0.1389(2) 0.0278(5) Uani 1 1 d . . . . .
C7 C 0.9049(2) 0.39694(9) 0.3653(2) 0.0271(5) Uani 1 1 d . . . . .
C8 C 0.9979(2) 0.37413(9) 0.4666(2) 0.0298(6) Uani 1 1 d . . . . .
C9 C 1.1117(2) 0.39642(10) 0.5367(2) 0.0338(6) Uani 1 1 d . . . . .
C10 C 1.1367(2) 0.44485(10) 0.5063(2) 0.0347(6) Uani 1 1 d . . . . .
C11 C 1.0485(3) 0.46976(9) 0.4072(3) 0.0337(6) Uani 1 1 d . . . . .
C12 C 0.9372(2) 0.44521(10) 0.3400(2) 0.0299(6) Uani 1 1 d . . . . .
C13 C 0.7992(3) 0.39011(11) 0.0421(2) 0.0386(7) Uani 1 1 d . . . . .
H13 H 0.760038 0.421200 0.050615 0.046 Uiso 1 1 calc R U . . .
C14 C 0.8466(3) 0.38845(11) -0.0459(2) 0.0407(7) Uani 1 1 d . . . . .
H14 H 0.839225 0.417721 -0.096685 0.049 Uiso 1 1 calc R U . . .
C15 C 0.9064(3) 0.34375(11) -0.0624(2) 0.0373(7) Uani 1 1 d . . . . .
C16 C 0.9085(3) 0.30218(11) 0.0146(3) 0.0434(7) Uani 1 1 d . . . . .
H16 H 0.944806 0.270239 0.006857 0.052 Uiso 1 1 calc R U . . .
C17 C 0.8583(3) 0.30768(10) 0.1005(2) 0.0361(6) Uani 1 1 d . . . . .
H17 H 0.862408 0.278853 0.151595 0.043 Uiso 1 1 calc R U . . .
C18 C 0.9560(3) 0.38483(15) -0.2240(3) 0.0630(10) Uani 1 1 d . . . . .
H18A H 0.997080 0.375421 -0.279214 0.094 Uiso 1 1 calc R U . . .
H18B H 0.868975 0.394952 -0.272970 0.094 Uiso 1 1 calc R U . . .
H18C H 1.000849 0.413758 -0.171683 0.094 Uiso 1 1 calc R U . . .
C19 C 1.0233(4) 0.29315(15) -0.1557(4) 0.0755(12) Uani 1 1 d . . . . .
H19A H 1.054744 0.297086 -0.220903 0.113 Uiso 1 1 calc R U . . .
H19B H 1.093790 0.286798 -0.076920 0.113 Uiso 1 1 calc R U . . .
H19C H 0.964903 0.263979 -0.175306 0.113 Uiso 1 1 calc R U . . .
C20 C 0.6602(3) 0.40250(10) 0.4550(2) 0.0342(6) Uani 1 1 d . . . . .
H20 H 0.666733 0.433779 0.416085 0.041 Uiso 1 1 calc R U . . .
C21 C 0.6198(3) 0.40522(11) 0.5492(2) 0.0377(7) Uani 1 1 d . . . . .
H21 H 0.599856 0.437706 0.573978 0.045 Uiso 1 1 calc R U . . .
C22 C 0.6080(2) 0.35981(10) 0.6094(2) 0.0323(6) Uani 1 1 d . . . . .
C23 C 0.6435(3) 0.31382(10) 0.5683(3) 0.0369(6) Uani 1 1 d . . . . .
H23 H 0.640850 0.281901 0.606663 0.044 Uiso 1 1 calc R U . . .
C24 C 0.6816(3) 0.31538(10) 0.4734(2) 0.0335(6) Uani 1 1 d . . . . .
H24 H 0.703305 0.283576 0.447021 0.040 Uiso 1 1 calc R U . . .
C25 C 0.5270(3) 0.40851(13) 0.7390(3) 0.0550(9) Uani 1 1 d . . . . .
H25A H 0.501025 0.401590 0.806980 0.082 Uiso 1 1 calc R U . . .
H25B H 0.596483 0.433255 0.766074 0.082 Uiso 1 1 calc R U . . .
H25C H 0.456101 0.422899 0.669039 0.082 Uiso 1 1 calc R U . . .
C26 C 0.5543(4) 0.31295(13) 0.7613(3) 0.0595(9) Uani 1 1 d . . . . .
H26A H 0.524088 0.321005 0.825775 0.089 Uiso 1 1 calc R U . . .
H26B H 0.494130 0.290192 0.699938 0.089 Uiso 1 1 calc R U . . .
H26C H 0.635912 0.295656 0.798117 0.089 Uiso 1 1 calc R U . . .


_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 H 1.83(3) . ?
Al1 N1 2.102(2) . ?
Al1 N3 2.091(2) . ?
Al1 C1 2.048(3) . ?
Al1 C7 2.050(3) . ?
N1 C13 1.348(3) . ?
N1 C17 1.342(3) . ?
N2 C15 1.350(3) . ?
N2 C18 1.457(4) . ?
N2 C19 1.477(4) . ?
N3 C20 1.348(3) . ?
N3 C24 1.342(3) . ?
N4 C22 1.348(3) . ?
N4 C25 1.457(4) . ?
N4 C26 1.460(4) . ?
F1 C2 1.363(3) . ?
F2 C3 1.349(3) . ?
F3 C4 1.339(3) . ?
F4 C5 1.350(3) . ?
F5 C6 1.358(3) . ?
F6 C8 1.363(3) . ?
F7 C9 1.340(3) . ?
F8 C10 1.343(3) . ?
F9 C11 1.351(3) . ?
F10 C12 1.362(3) . ?
C1 C2 1.393(3) . ?
C1 C6 1.379(3) . ?
C2 C3 1.377(4) . ?
C3 C4 1.371(4) . ?
C4 C5 1.369(4) . ?
C5 C6 1.379(3) . ?
C7 C8 1.387(3) . ?
C7 C12 1.373(3) . ?
C8 C9 1.378(4) . ?
C9 C10 1.369(4) . ?
C10 C11 1.373(4) . ?
C11 C12 1.375(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.357(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.404(4) . ?
C15 C16 1.405(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.364(4) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.371(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.410(4) . ?
C22 C23 1.410(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.360(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
N1 Al1 H 91.4(8) . . ?
N3 Al1 H 87.7(8) . . ?
N3 Al1 N1 179.10(9) . . ?
C1 Al1 H 118.1(8) . . ?
C1 Al1 N1 88.66(9) . . ?
C1 Al1 N3 91.81(9) . . ?
C1 Al1 C7 124.81(10) . . ?
C7 Al1 H 117.1(8) . . ?
C7 Al1 N1 89.95(9) . . ?
C7 Al1 N3 90.41(9) . . ?
C13 N1 Al1 125.00(18) . . ?
C17 N1 Al1 119.92(17) . . ?
C17 N1 C13 114.9(2) . . ?
C15 N2 C18 121.2(3) . . ?
C15 N2 C19 119.4(3) . . ?
C18 N2 C19 119.3(2) . . ?
C20 N3 Al1 123.21(16) . . ?
C24 N3 Al1 121.45(16) . . ?
C24 N3 C20 115.3(2) . . ?
C22 N4 C25 121.1(2) . . ?
C22 N4 C26 120.9(2) . . ?
C25 N4 C26 117.8(2) . . ?
C2 C1 Al1 117.29(18) . . ?
C6 C1 Al1 130.10(18) . . ?
C6 C1 C2 112.6(2) . . ?
F1 C2 C1 119.2(2) . . ?
F1 C2 C3 115.7(2) . . ?
C3 C2 C1 125.0(2) . . ?
F2 C3 C2 120.8(2) . . ?
F2 C3 C4 120.2(2) . . ?
C4 C3 C2 119.0(2) . . ?
F3 C4 C3 120.6(2) . . ?
F3 C4 C5 120.4(2) . . ?
C5 C4 C3 119.0(2) . . ?
F4 C5 C4 119.3(2) . . ?
F4 C5 C6 121.0(2) . . ?
C4 C5 C6 119.7(2) . . ?
F5 C6 C1 120.0(2) . . ?
F5 C6 C5 115.3(2) . . ?
C5 C6 C1 124.6(2) . . ?
C8 C7 Al1 118.73(18) . . ?
C12 C7 Al1 128.14(19) . . ?
C12 C7 C8 113.0(2) . . ?
F6 C8 C7 119.4(2) . . ?
F6 C8 C9 115.7(2) . . ?
C9 C8 C7 124.9(2) . . ?
F7 C9 C8 121.2(2) . . ?
F7 C9 C10 120.1(2) . . ?
C10 C9 C8 118.7(2) . . ?
F8 C10 C9 120.8(2) . . ?
F8 C10 C11 119.8(2) . . ?
C9 C10 C11 119.4(2) . . ?
F9 C11 C10 119.4(2) . . ?
F9 C11 C12 121.5(2) . . ?
C10 C11 C12 119.1(2) . . ?
F10 C12 C7 119.6(2) . . ?
F10 C12 C11 115.5(2) . . ?
C7 C12 C11 124.9(2) . . ?
N1 C13 H13 117.7 . . ?
N1 C13 C14 124.7(3) . . ?
C14 C13 H13 117.7 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
N2 C15 C14 122.4(3) . . ?
N2 C15 C16 122.4(3) . . ?
C14 C15 C16 115.2(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
N1 C17 C16 124.9(3) . . ?
N1 C17 H17 117.6 . . ?
C16 C17 H17 117.6 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 H20 117.9 . . ?
N3 C20 C21 124.1(2) . . ?
C21 C20 H20 117.9 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
N4 C22 C21 122.1(2) . . ?
N4 C22 C23 122.4(2) . . ?
C23 C22 C21 115.6(2) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.7(2) . . ?
C24 C23 H23 120.2 . . ?
N3 C24 C23 125.2(2) . . ?
N3 C24 H24 117.4 . . ?
C23 C24 H24 117.4 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 N1 C13 C14 173.5(2) . . . . ?
Al1 N1 C17 C16 -174.0(2) . . . . ?
Al1 N3 C20 C21 178.0(2) . . . . ?
Al1 N3 C24 C23 -178.5(2) . . . . ?
Al1 C1 C2 F1 0.9(3) . . . . ?
Al1 C1 C2 C3 -178.6(2) . . . . ?
Al1 C1 C6 F5 -1.0(3) . . . . ?
Al1 C1 C6 C5 178.46(19) . . . . ?
Al1 C7 C8 F6 -4.2(3) . . . . ?
Al1 C7 C8 C9 175.8(2) . . . . ?
Al1 C7 C12 F10 4.5(3) . . . . ?
Al1 C7 C12 C11 -176.18(19) . . . . ?
N1 C13 C14 C15 -0.5(4) . . . . ?
N2 C15 C16 C17 178.3(3) . . . . ?
N3 C20 C21 C22 -0.3(4) . . . . ?
N4 C22 C23 C24 178.9(3) . . . . ?
F1 C2 C3 F2 0.7(4) . . . . ?
F1 C2 C3 C4 -179.5(2) . . . . ?
F2 C3 C4 F3 0.0(4) . . . . ?
F2 C3 C4 C5 179.3(2) . . . . ?
F3 C4 C5 F4 -0.7(4) . . . . ?
F3 C4 C5 C6 179.8(2) . . . . ?
F4 C5 C6 F5 -0.1(3) . . . . ?
F4 C5 C6 C1 -179.6(2) . . . . ?
F6 C8 C9 F7 0.8(4) . . . . ?
F6 C8 C9 C10 -179.5(2) . . . . ?
F7 C9 C10 F8 0.3(4) . . . . ?
F7 C9 C10 C11 179.6(2) . . . . ?
F8 C10 C11 F9 -0.9(4) . . . . ?
F8 C10 C11 C12 178.8(2) . . . . ?
F9 C11 C12 F10 0.1(4) . . . . ?
F9 C11 C12 C7 -179.2(2) . . . . ?
C1 C2 C3 F2 -179.8(2) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C2 C1 C6 F5 -179.9(2) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
C2 C3 C4 F3 -179.8(2) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 F4 -179.9(2) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 F5 179.4(2) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C6 C1 C2 F1 179.9(2) . . . . ?
C6 C1 C2 C3 0.4(4) . . . . ?
C7 C8 C9 F7 -179.3(2) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C8 C7 C12 F10 179.8(2) . . . . ?
C8 C7 C12 C11 -0.8(4) . . . . ?
C8 C9 C10 F8 -179.5(2) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C9 C10 C11 F9 179.8(2) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C10 C11 C12 F10 -179.5(2) . . . . ?
C10 C11 C12 C7 1.1(4) . . . . ?
C12 C7 C8 F6 180.0(2) . . . . ?
C12 C7 C8 C9 0.0(4) . . . . ?
C13 N1 C17 C16 0.8(4) . . . . ?
C13 C14 C15 N2 -178.4(3) . . . . ?
C13 C14 C15 C16 2.0(4) . . . . ?
C14 C15 C16 C17 -2.2(4) . . . . ?
C15 C16 C17 N1 0.8(5) . . . . ?
C17 N1 C13 C14 -1.0(4) . . . . ?
C18 N2 C15 C14 1.6(4) . . . . ?
C18 N2 C15 C16 -178.9(3) . . . . ?
C19 N2 C15 C14 177.7(3) . . . . ?
C19 N2 C15 C16 -2.9(4) . . . . ?
C20 N3 C24 C23 0.4(4) . . . . ?
C20 C21 C22 N4 -179.4(3) . . . . ?
C20 C21 C22 C23 1.8(4) . . . . ?
C21 C22 C23 C24 -2.2(4) . . . . ?
C22 C23 C24 N3 1.2(4) . . . . ?
C24 N3 C20 C21 -0.9(4) . . . . ?
C25 N4 C22 C21 3.6(4) . . . . ?
C25 N4 C22 C23 -177.6(3) . . . . ?
C26 N4 C22 C21 179.1(3) . . . . ?
C26 N4 C22 C23 -2.2(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.902 -0.273 -0.461 902.1 333.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ju
_database_code_depnum_ccdc_archive 'CCDC 2177643'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2022-06-07 deposited with the CCDC.	2022-12-01 downloaded from the CCDC.
;
_audit_creation_date             2022-04-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H18 Al2 F20 O2'
_chemical_formula_sum            'C32 H18 Al2 F20 O2'
_chemical_formula_weight         868.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0639(4)
_cell_length_b                   18.5498(6)
_cell_length_c                   24.2232(8)
_cell_angle_alpha                84.238(2)
_cell_angle_beta                 76.575(2)
_cell_angle_gamma                72.095(2)
_cell_volume                     5014.8(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      3.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.141
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_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  0.0684
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            95193
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.232
_diffrn_reflns_theta_min         3.082
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14697
_reflns_number_total             18346
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.172
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1531
_refine_ls_number_reflns         18346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0947
_refine_ls_restrained_S_all      1.056
_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)+(0.1428P)²+22.9311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2713
_refine_ls_wR_factor_ref         0.2822
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C7(H7A,H7B,H7C), C72(H72A,H72B,H72C), C67(H67A,H67B,
 H67C), C3(H3A,H3B,H3C), C39(H39A,H39B,H39C), C66(H66A,H66B,H66C), C36(H36A,
 H36B,H36C), C8(H8A,H8B,H8C), C2(H2A,H2B,H2C), C71(H71A,H71B,H71C), C40(H40A,
 H40B,H40C), C70(H70A,H70B,H70C), C35(H35A,H35B,H35C), C6(H6A,H6B,H6C), C4(H4A,
 H4B,H4C), C68(H68A,H68B,H68C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_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
Al6 Al 0.48787(12) 1.24572(8) 0.57801(6) 0.0226(3) Uani 1 1 d . . . . .
Al4 Al 0.82913(13) 0.25417(8) 0.91407(6) 0.0249(3) Uani 1 1 d . . . . .
Al1 Al -0.13491(13) 0.75392(8) 0.75338(6) 0.0259(3) Uani 1 1 d . . . . .
Al5 Al 0.70603(13) 1.25936(8) 0.58257(6) 0.0254(3) Uani 1 1 d . . . . .
Al3 Al 1.06496(13) 0.23683(8) 0.91096(6) 0.0278(3) Uani 1 1 d . . . . .
Al2 Al -0.35793(13) 0.74398(8) 0.75369(6) 0.0258(3) Uani 1 1 d . . . . .
F35 F 0.6093(3) 0.29561(19) 0.85628(14) 0.0421(8) Uani 1 1 d . . . . .
F60 F 0.2703(3) 1.27102(19) 0.52291(14) 0.0413(8) Uani 1 1 d . . . . .
F30 F 0.9469(3) 0.08403(18) 0.86808(14) 0.0400(7) Uani 1 1 d . . . . .
F59 F 0.2560(3) 1.20354(18) 0.63654(15) 0.0418(8) Uani 1 1 d . . . . .
F64 F 0.4121(3) 1.41487(18) 0.62517(14) 0.0410(8) Uani 1 1 d . . . . .
F9 F 0.0995(3) 0.7957(2) 0.69859(15) 0.0446(8) Uani 1 1 d . . . . .
F15 F 0.0844(3) 0.7247(2) 0.80796(14) 0.0448(8) Uani 1 1 d . . . . .
F29 F 1.0497(3) 0.06989(19) 0.95733(15) 0.0431(8) Uani 1 1 d . . . . .
O3 O 0.5741(3) 1.24523(18) 0.63117(13) 0.0239(7) Uani 1 1 d . . . . .
F34 F 0.5838(3) 0.2331(2) 0.97526(16) 0.0473(8) Uani 1 1 d . . . . .
F5 F -0.2886(3) 0.92032(19) 0.79667(16) 0.0447(8) Uani 1 1 d . . . . .
F50 F 0.9690(3) 1.25858(18) 0.53153(15) 0.0430(8) Uani 1 1 d . . . . .
F45 F 0.5819(3) 1.43010(18) 0.53888(15) 0.0420(8) Uani 1 1 d . . . . .
O6 O 0.9266(3) 0.24764(19) 0.96364(14) 0.0269(7) Uani 1 1 d . . . . .
F49 F 0.8770(3) 1.30404(19) 0.64241(14) 0.0408(7) Uani 1 1 d . . . . .
F10 F -0.6156(3) 0.74435(18) 0.81137(15) 0.0442(8) Uani 1 1 d . . . . .
O2 O -0.2284(3) 0.7589(2) 0.70308(14) 0.0278(7) Uani 1 1 d . . . . .
F19 F -0.0661(3) 0.5870(2) 0.70467(15) 0.0449(8) Uani 1 1 d . . . . .
F54 F 0.7639(3) 1.08146(19) 0.61518(18) 0.0521(9) Uani 1 1 d . . . . .
O5 O 0.9672(3) 0.24882(18) 0.86184(14) 0.0248(7) Uani 1 1 d . . . . .
F55 F 0.6387(3) 1.07927(19) 0.53230(16) 0.0491(9) Uani 1 1 d . . . . .
O4 O 0.6247(3) 1.25357(18) 0.52937(13) 0.0244(7) Uani 1 1 d . . . . .
F24 F -0.5390(3) 0.70987(19) 0.69381(14) 0.0408(7) Uani 1 1 d . . . . .
F56 F 0.5873(4) 0.94770(19) 0.55005(17) 0.0541(10) Uani 1 1 d . . . . .
O1 O -0.2660(3) 0.74229(19) 0.80418(14) 0.0267(7) Uani 1 1 d . . . . .
F14 F -0.4205(3) 0.92349(19) 0.71875(17) 0.0489(9) Uani 1 1 d . . . . .
F25 F 1.3354(3) 0.1844(2) 0.85228(15) 0.0486(9) Uani 1 1 d . . . . .
F40 F 0.9793(3) 0.41327(19) 0.87834(17) 0.0502(9) Uani 1 1 d . . . . .
F20 F -0.2405(3) 0.5692(2) 0.79083(15) 0.0470(8) Uani 1 1 d . . . . .
F44 F 1.2845(3) 0.24109(19) 0.95859(15) 0.0453(8) Uani 1 1 d . . . . .
F6 F -0.2370(4) 1.0521(2) 0.77984(17) 0.0538(9) Uani 1 1 d . . . . .
F63 F 0.2282(4) 1.53530(18) 0.61413(16) 0.0543(10) Uani 1 1 d . . . . .
F48 F 0.9161(3) 1.4363(2) 0.65214(16) 0.0522(9) Uani 1 1 d . . . . .
F51 F 1.1753(3) 1.1473(2) 0.51760(16) 0.0492(9) Uani 1 1 d . . . . .
F36 F 0.4461(3) 0.4274(2) 0.84211(17) 0.0536(9) Uani 1 1 d . . . . .
F39 F 0.7793(3) 0.42055(19) 0.95988(16) 0.0490(9) Uani 1 1 d . . . . .
F41 F 1.0563(4) 0.52713(19) 0.89544(18) 0.0556(10) Uani 1 1 d . . . . .
F31 F 0.8621(4) -0.0352(2) 0.88537(16) 0.0581(11) Uani 1 1 d . . . . .
F23 F -0.5806(4) 0.5817(2) 0.67603(17) 0.0557(10) Uani 1 1 d . . . . .
F58 F 0.2049(3) 1.0718(2) 0.65291(17) 0.0535(10) Uani 1 1 d . . . . .
F57 F 0.3723(4) 0.9419(2) 0.61156(18) 0.0551(10) Uani 1 1 d . . . . .
F18 F 0.1155(4) 0.4633(2) 0.71541(17) 0.0589(11) Uani 1 1 d . . . . .
F52 F 1.1760(3) 1.0032(2) 0.54695(19) 0.0598(11) Uani 1 1 d . . . . .
F53 F 0.9699(4) 0.97015(19) 0.59442(19) 0.0582(10) Uani 1 1 d . . . . .
F43 F 1.3674(3) 0.3559(2) 0.97085(17) 0.0527(9) Uani 1 1 d . . . . .
F61 F 0.0803(3) 1.3909(3) 0.51644(19) 0.0627(11) Uani 1 1 d . . . . .
F46 F 0.6170(4) 1.56193(19) 0.55208(17) 0.0557(10) Uani 1 1 d . . . . .
F13 F -0.6293(4) 1.0327(2) 0.74075(17) 0.0549(10) Uani 1 1 d . . . . .
F37 F 0.4484(4) 0.5568(2) 0.8864(2) 0.0619(11) Uani 1 1 d . . . . .
F47 F 0.7849(4) 1.5663(2) 0.60789(19) 0.0608(11) Uani 1 1 d . . . . .
F7 F -0.0195(4) 1.0576(2) 0.72230(19) 0.0606(11) Uani 1 1 d . . . . .
F21 F -0.2750(4) 0.4408(2) 0.76788(18) 0.0608(11) Uani 1 1 d . . . . .
F12 F -0.8331(3) 0.9976(2) 0.79411(18) 0.0583(10) Uani 1 1 d . . . . .
F38 F 0.6136(4) 0.5504(2) 0.9470(2) 0.0649(12) Uani 1 1 d . . . . .
F8 F 0.1509(4) 0.9274(2) 0.68347(18) 0.0591(10) Uani 1 1 d . . . . .
F22 F -0.4476(4) 0.4458(2) 0.71220(18) 0.0637(12) Uani 1 1 d . . . . .
F42 F 1.2533(4) 0.4996(2) 0.94053(19) 0.0598(10) Uani 1 1 d . . . . .
F26 F 1.5017(3) 0.0495(3) 0.84553(18) 0.0649(12) Uani 1 1 d . . . . .
F33 F 0.4959(4) 0.1153(3) 0.98807(19) 0.0675(12) Uani 1 1 d . . . . .
F11 F -0.8236(3) 0.8535(2) 0.82733(18) 0.0560(10) Uani 1 1 d . . . . .
F28 F 1.2148(4) -0.0650(2) 0.94812(19) 0.0617(11) Uani 1 1 d . . . . .
F62 F 0.0597(4) 1.5244(2) 0.5603(2) 0.0697(13) Uani 1 1 d . . . . .
F16 F 0.2708(4) 0.6020(3) 0.81408(19) 0.0680(12) Uani 1 1 d . . . . .
F32 F 0.6350(5) -0.0205(2) 0.9449(2) 0.0704(13) Uani 1 1 d . . . . .
F17 F 0.2865(4) 0.4704(3) 0.7689(2) 0.0770(14) Uani 1 1 d . . . . .
F27 F 1.4413(4) -0.0767(2) 0.8929(2) 0.0718(13) Uani 1 1 d . . . . .
C48 C 0.2618(5) 1.3354(3) 0.5471(2) 0.0331(11) Uani 1 1 d . . . . .
C33 C 0.5458(4) 1.2326(3) 0.69501(18) 0.0236(9) Uani 1 1 d . . . . .
C41 C 0.4496(5) 1.1483(3) 0.5832(2) 0.0276(10) Uani 1 1 d . . . . .
C47 C 0.3504(4) 1.3374(3) 0.5740(2) 0.0278(10) Uani 1 1 d . . . . .
C86 C 0.8350(5) 0.0936(3) 0.8997(2) 0.0304(11) Uani 1 1 d . . . . .
C16 C 0.0924(5) 0.6617(3) 0.7822(2) 0.0343(11) Uani 1 1 d . . . . .
C96 C 0.6140(5) 0.3583(3) 0.8791(2) 0.0327(11) Uani 1 1 d . . . . .
C65 C 0.9030(4) 0.2526(3) 1.02736(19) 0.0267(10) Uani 1 1 d . . . . .
C85 C 0.7707(4) 0.1639(3) 0.9214(2) 0.0292(10) Uani 1 1 d . . . . .
C69 C 0.9956(4) 0.2500(3) 0.79765(19) 0.0268(10) Uani 1 1 d . . . . .
C1 C -0.2056(4) 0.7745(3) 0.63926(19) 0.0264(10) Uani 1 1 d . . . . .
C91 C 0.7041(5) 0.3520(3) 0.9079(2) 0.0293(10) Uani 1 1 d . . . . .
C52 C 0.3343(5) 1.4063(3) 0.5967(2) 0.0309(11) Uani 1 1 d . . . . .
C37 C 0.6619(5) 1.2506(3) 0.4656(2) 0.0286(10) Uani 1 1 d . . . . .
C5 C -0.2883(5) 0.7317(3) 0.8683(2) 0.0306(11) Uani 1 1 d . . . . .
C15 C 0.0027(5) 0.6620(3) 0.7547(2) 0.0310(11) Uani 1 1 d . . . . .
C46 C 0.5287(5) 1.0802(3) 0.5627(2) 0.0316(11) Uani 1 1 d . . . . .
C42 C 0.3400(5) 1.1418(3) 0.6129(2) 0.0312(11) Uani 1 1 d . . . . .
C59 C 0.7280(5) 1.3605(3) 0.5900(2) 0.0296(10) Uani 1 1 d . . . . .
C9 C -0.0966(5) 0.8512(3) 0.7495(2) 0.0304(11) Uani 1 1 d . . . . .
C14 C 0.0144(5) 0.8579(3) 0.7212(2) 0.0341(11) Uani 1 1 d . . . . .
C10 C -0.1778(5) 0.9193(3) 0.7686(2) 0.0323(11) Uani 1 1 d . . . . .
C20 C 0.0158(5) 0.5935(3) 0.7326(2) 0.0350(12) Uani 1 1 d . . . . .
C64 C 0.8119(5) 1.3669(3) 0.6182(2) 0.0313(11) Uani 1 1 d . . . . .
C90 C 0.6550(5) 0.1677(3) 0.9511(2) 0.0357(12) Uani 1 1 d . . . . .
C53 C 0.8570(4) 1.1753(3) 0.5751(2) 0.0295(11) Uani 1 1 d . . . . .
C60 C 0.6646(5) 1.4285(3) 0.5675(2) 0.0316(11) Uani 1 1 d . . . . .
C22 C -0.4718(5) 0.6444(3) 0.7141(2) 0.0341(11) Uani 1 1 d . . . . .
C79 C 1.1852(5) 0.1342(3) 0.9067(2) 0.0329(11) Uani 1 1 d . . . . .
C32 C -0.6149(5) 0.8151(3) 0.7923(2) 0.0348(12) Uani 1 1 d . . . . .
C58 C 0.9653(5) 1.1874(3) 0.5500(2) 0.0335(11) Uani 1 1 d . . . . .
C27 C -0.5080(5) 0.8290(3) 0.7652(2) 0.0306(11) Uani 1 1 d . . . . .
C21 C -0.3856(5) 0.6463(3) 0.7424(2) 0.0315(11) Uani 1 1 d . . . . .
C92 C 0.6990(5) 0.4197(3) 0.9298(2) 0.0378(12) Uani 1 1 d . . . . .
C51 C 0.2394(5) 1.4704(3) 0.5916(2) 0.0380(13) Uani 1 1 d . . . . .
C43 C 0.3122(5) 1.0741(3) 0.6227(2) 0.0385(13) Uani 1 1 d . . . . .
C45 C 0.5063(6) 1.0112(3) 0.5714(2) 0.0382(13) Uani 1 1 d . . . . .
C63 C 0.8337(5) 1.4340(3) 0.6242(2) 0.0364(12) Uani 1 1 d . . . . .
C73 C 1.1318(5) 0.3209(3) 0.9152(2) 0.0335(11) Uani 1 1 d . . . . .
C44 C 0.3961(6) 1.0082(3) 0.6019(2) 0.0374(12) Uani 1 1 d . . . . .
C54 C 0.8646(5) 1.1006(3) 0.5897(2) 0.0355(12) Uani 1 1 d . . . . .
C26 C -0.3232(5) 0.5751(3) 0.7614(2) 0.0355(12) Uani 1 1 d . . . . .
C74 C 1.2285(5) 0.3117(3) 0.9398(3) 0.0355(12) Uani 1 1 d . . . . .
C80 C 1.3026(5) 0.1241(3) 0.8784(2) 0.0378(12) Uani 1 1 d . . . . .
C84 C 1.1610(5) 0.0683(3) 0.9296(2) 0.0362(12) Uani 1 1 d . . . . .
C87 C 0.7935(6) 0.0310(3) 0.9074(2) 0.0387(13) Uani 1 1 d . . . . .
C95 C 0.5281(5) 0.4256(4) 0.8713(2) 0.0394(13) Uani 1 1 d . . . . .
C28 C -0.5192(5) 0.9034(3) 0.7479(2) 0.0346(12) Uani 1 1 d . . . . .
C61 C 0.6822(5) 1.4980(3) 0.5731(2) 0.0375(12) Uani 1 1 d . . . . .
C13 C 0.0426(6) 0.9254(4) 0.7123(3) 0.0426(14) Uani 1 1 d . . . . .
C78 C 1.0766(5) 0.3959(3) 0.9008(3) 0.0367(12) Uani 1 1 d . . . . .
C62 C 0.7680(5) 1.5001(3) 0.6009(3) 0.0400(13) Uani 1 1 d . . . . .
C93 C 0.6145(6) 0.4879(3) 0.9236(3) 0.0429(14) Uani 1 1 d . . . . .
C30 C -0.7272(5) 0.9433(3) 0.7848(3) 0.0392(13) Uani 1 1 d . . . . .
C56 C 1.0744(5) 1.0582(3) 0.5556(3) 0.0403(13) Uani 1 1 d . . . . .
C57 C 1.0711(5) 1.1320(3) 0.5407(2) 0.0367(12) Uani 1 1 d . . . . .
C49 C 0.1640(5) 1.3964(4) 0.5426(3) 0.0420(14) Uani 1 1 d . . . . .
C25 C -0.3419(6) 0.5083(3) 0.7505(3) 0.0422(14) Uani 1 1 d . . . . .
C55 C 0.9678(5) 1.0421(3) 0.5799(3) 0.0390(13) Uani 1 1 d . . . . .
C89 C 0.6090(6) 0.1080(4) 0.9589(3) 0.0437(14) Uani 1 1 d . . . . .
C24 C -0.4286(6) 0.5105(3) 0.7227(3) 0.0442(15) Uani 1 1 d . . . . .
C81 C 1.3902(5) 0.0555(4) 0.8743(3) 0.0428(14) Uani 1 1 d . . . . .
C11 C -0.1537(6) 0.9881(3) 0.7600(2) 0.0387(13) Uani 1 1 d . . . . .
C19 C 0.1083(6) 0.5284(3) 0.7372(3) 0.0433(14) Uani 1 1 d . . . . .
C77 C 1.1143(6) 0.4560(3) 0.9094(3) 0.0404(13) Uani 1 1 d . . . . .
C29 C -0.6258(6) 0.9610(3) 0.7578(3) 0.0393(13) Uani 1 1 d . . . . .
C94 C 0.5294(6) 0.4907(3) 0.8945(3) 0.0446(14) Uani 1 1 d . . . . .
C31 C -0.7229(5) 0.8700(3) 0.8016(3) 0.0380(12) Uani 1 1 d . . . . .
C50 C 0.1531(5) 1.4641(4) 0.5650(3) 0.0457(15) Uani 1 1 d . . . . .
C88 C 0.6770(7) 0.0391(4) 0.9376(3) 0.0479(16) Uani 1 1 d . . . . .
C38 C 0.5580(6) 1.2389(4) 0.4455(2) 0.0418(13) Uani 1 1 d . . . . .
H38A H 0.543026 1.191665 0.462608 0.063 Uiso 1 1 calc R U . . .
H38B H 0.577810 1.235822 0.404044 0.063 Uiso 1 1 calc R U . . .
H38C H 0.486533 1.281528 0.456921 0.063 Uiso 1 1 calc R U . . .
C12 C -0.0426(6) 0.9914(3) 0.7311(3) 0.0445(14) Uani 1 1 d . . . . .
C7 C -0.4113(5) 0.7233(4) 0.8873(2) 0.0421(13) Uani 1 1 d . . . . .
H7A H -0.470124 0.771791 0.881527 0.063 Uiso 1 1 calc R U . . .
H7B H -0.424842 0.708286 0.927710 0.063 Uiso 1 1 calc R U . . .
H7C H -0.419181 0.684482 0.865187 0.063 Uiso 1 1 calc R U . . .
C23 C -0.4959(5) 0.5790(4) 0.7039(3) 0.0413(13) Uani 1 1 d . . . . .
C76 C 1.2133(6) 0.4416(3) 0.9332(3) 0.0418(13) Uani 1 1 d . . . . .
C72 C 0.8886(6) 0.2380(4) 0.7802(3) 0.0443(14) Uani 1 1 d . . . . .
H72A H 0.876470 0.189994 0.796921 0.066 Uiso 1 1 calc R U . . .
H72B H 0.903681 0.236700 0.738714 0.066 Uiso 1 1 calc R U . . .
H72C H 0.817130 0.279817 0.793743 0.066 Uiso 1 1 calc R U . . .
C75 C 1.2701(5) 0.3692(4) 0.9480(3) 0.0395(13) Uani 1 1 d . . . . .
C17 C 0.1872(5) 0.5988(4) 0.7869(3) 0.0456(15) Uani 1 1 d . . . . .
C83 C 1.2451(6) -0.0025(3) 0.9253(3) 0.0435(14) Uani 1 1 d . . . . .
C18 C 0.1952(6) 0.5326(4) 0.7641(3) 0.0472(15) Uani 1 1 d . . . . .
C67 C 0.7702(5) 0.2643(4) 1.0494(2) 0.0445(14) Uani 1 1 d . . . . .
H67A H 0.749815 0.219639 1.041512 0.067 Uiso 1 1 calc R U . . .
H67B H 0.725161 0.309141 1.030407 0.067 Uiso 1 1 calc R U . . .
H67C H 0.749935 0.271508 1.090441 0.067 Uiso 1 1 calc R U . . .
C3 C -0.3143(6) 0.7711(4) 0.6199(2) 0.0424(14) Uani 1 1 d . . . . .
H3A H -0.301745 0.778315 0.578553 0.064 Uiso 1 1 calc R U . . .
H3B H -0.384156 0.811129 0.637828 0.064 Uiso 1 1 calc R U . . .
H3C H -0.327452 0.721554 0.630869 0.064 Uiso 1 1 calc R U . . .
C39 C 0.6838(6) 1.3248(4) 0.4423(3) 0.0470(15) Uani 1 1 d . . . . .
H39A H 0.610848 1.366485 0.453745 0.071 Uiso 1 1 calc R U . . .
H39B H 0.706627 1.323741 0.400805 0.071 Uiso 1 1 calc R U . . .
H39C H 0.748075 1.332261 0.457348 0.071 Uiso 1 1 calc R U . . .
C82 C 1.3596(6) -0.0081(4) 0.8975(3) 0.0523(18) Uani 1 1 d . . . . .
C66 C 0.9787(6) 0.1806(4) 1.0507(3) 0.0482(15) Uani 1 1 d . . . . .
H66A H 0.967631 0.184028 1.091815 0.072 Uiso 1 1 calc R U . . .
H66B H 1.062821 0.173647 1.032719 0.072 Uiso 1 1 calc R U . . .
H66C H 0.954973 0.137447 1.042640 0.072 Uiso 1 1 calc R U . . .
C36 C 0.6520(6) 1.2390(4) 0.7160(3) 0.0462(15) Uani 1 1 d . . . . .
H36A H 0.723793 1.199432 0.699099 0.069 Uiso 1 1 calc R U . . .
H36B H 0.637131 1.232648 0.757415 0.069 Uiso 1 1 calc R U . . .
H36C H 0.663286 1.288908 0.704813 0.069 Uiso 1 1 calc R U . . .
C8 C -0.2762(7) 0.8003(4) 0.8915(3) 0.0535(17) Uani 1 1 d . . . . .
H8A H -0.193867 0.802272 0.878795 0.080 Uiso 1 1 calc R U . . .
H8B H -0.296463 0.797319 0.933113 0.080 Uiso 1 1 calc R U . . .
H8C H -0.330292 0.846058 0.877830 0.080 Uiso 1 1 calc R U . . .
C2 C -0.0966(6) 0.7119(4) 0.6128(3) 0.0537(17) Uani 1 1 d . . . . .
H2A H -0.108676 0.662456 0.625587 0.081 Uiso 1 1 calc R U . . .
H2B H -0.026291 0.715927 0.624498 0.081 Uiso 1 1 calc R U . . .
H2C H -0.084590 0.716753 0.571366 0.081 Uiso 1 1 calc R U . . .
C71 C 1.0118(7) 0.3251(4) 0.7759(3) 0.0515(16) Uani 1 1 d . . . . .
H71A H 0.939583 0.365541 0.790997 0.077 Uiso 1 1 calc R U . . .
H71B H 1.026734 0.327212 0.734334 0.077 Uiso 1 1 calc R U . . .
H71C H 1.079811 0.331930 0.788136 0.077 Uiso 1 1 calc R U . . .
C40 C 0.7739(6) 1.1852(4) 0.4492(3) 0.0493(15) Uani 1 1 d . . . . .
H40A H 0.841296 1.196743 0.458527 0.074 Uiso 1 1 calc R U . . .
H40B H 0.789918 1.177455 0.408378 0.074 Uiso 1 1 calc R U . . .
H40C H 0.762788 1.139036 0.470230 0.074 Uiso 1 1 calc R U . . .
C70 C 1.1075(6) 0.1856(4) 0.7782(3) 0.0513(16) Uani 1 1 d . . . . .
H70A H 1.177134 0.199301 0.782717 0.077 Uiso 1 1 calc R U . . .
H70B H 1.115452 0.176357 0.738138 0.077 Uiso 1 1 calc R U . . .
H70C H 1.102413 0.139696 0.801125 0.077 Uiso 1 1 calc R U . . .
C35 C 0.5306(7) 1.1537(4) 0.7090(3) 0.0524(17) Uani 1 1 d . . . . .
H35A H 0.461480 1.150628 0.695634 0.079 Uiso 1 1 calc R U . . .
H35B H 0.518222 1.143975 0.750126 0.079 Uiso 1 1 calc R U . . .
H35C H 0.602374 1.115718 0.690082 0.079 Uiso 1 1 calc R U . . .
C6 C -0.1936(6) 0.6603(4) 0.8824(3) 0.0509(16) Uani 1 1 d . . . . .
H6A H -0.193730 0.617786 0.861498 0.076 Uiso 1 1 calc R U . . .
H6B H -0.211489 0.648542 0.923316 0.076 Uiso 1 1 calc R U . . .
H6C H -0.115049 0.668763 0.871595 0.076 Uiso 1 1 calc R U . . .
C4 C -0.1851(8) 0.8519(4) 0.6267(3) 0.0573(19) Uani 1 1 d . . . . .
H4A H -0.171004 0.862477 0.585633 0.086 Uiso 1 1 calc R U . . .
H4B H -0.115608 0.852442 0.640882 0.086 Uiso 1 1 calc R U . . .
H4C H -0.255634 0.890819 0.645561 0.086 Uiso 1 1 calc R U . . .
C68 C 0.9395(7) 0.3202(4) 1.0413(3) 0.0502(15) Uani 1 1 d . . . . .
H68A H 0.908442 0.364397 1.017559 0.075 Uiso 1 1 calc R U . . .
H68B H 1.026676 0.307129 1.033745 0.075 Uiso 1 1 calc R U . . .
H68C H 0.906712 0.331963 1.081418 0.075 Uiso 1 1 calc R U . . .
C34 C 0.4326(7) 1.2931(4) 0.7195(3) 0.0573(18) Uani 1 1 d . . . . .
H34A H 0.443222 1.343278 0.708660 0.086 Uiso 1 1 calc R U . . .
H34B H 0.414950 1.287120 0.760993 0.086 Uiso 1 1 calc R U . . .
H34C H 0.366383 1.288080 0.704722 0.086 Uiso 1 1 calc R U . . .


_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
Al6 Al5 2.7482(19) . ?
Al6 O3 1.831(3) . ?
Al6 O4 1.828(3) . ?
Al6 C41 1.984(5) . ?
Al6 C47 1.990(5) . ?
Al4 Al3 2.747(2) . ?
Al4 O6 1.838(4) . ?
Al4 O5 1.824(4) . ?
Al4 C85 1.984(5) . ?
Al4 C91 1.989(5) . ?
Al1 Al2 2.751(2) . ?
Al1 O2 1.822(4) . ?
Al1 O1 1.820(4) . ?
Al1 C15 1.985(5) . ?
Al1 C9 1.985(6) . ?
Al5 O3 1.820(3) . ?
Al5 O4 1.821(4) . ?
Al5 C59 2.005(5) . ?
Al5 C53 1.984(5) . ?
Al3 O6 1.820(4) . ?
Al3 O5 1.815(4) . ?
Al3 C79 2.003(6) . ?
Al3 C73 1.985(6) . ?
Al2 O2 1.824(4) . ?
Al2 O1 1.824(4) . ?
Al2 C27 1.985(6) . ?
Al2 C21 1.997(5) . ?
F35 C96 1.359(6) . ?
F60 C48 1.348(6) . ?
F30 C86 1.358(6) . ?
F59 C42 1.347(6) . ?
F64 C52 1.341(6) . ?
F9 C14 1.350(6) . ?
F15 C16 1.347(7) . ?
F29 C84 1.348(7) . ?
O3 C33 1.515(5) . ?
F34 C90 1.349(7) . ?
F5 C10 1.347(6) . ?
F50 C58 1.361(6) . ?
F45 C60 1.332(6) . ?
O6 C65 1.510(5) . ?
F49 C64 1.354(6) . ?
F10 C32 1.348(6) . ?
O2 C1 1.520(5) . ?
F19 C20 1.359(7) . ?
F54 C54 1.362(6) . ?
O5 C69 1.512(5) . ?
F55 C46 1.356(6) . ?
O4 C37 1.506(6) . ?
F24 C22 1.354(7) . ?
F56 C45 1.338(7) . ?
O1 C5 1.517(6) . ?
F14 C28 1.373(7) . ?
F25 C80 1.349(7) . ?
F40 C78 1.345(7) . ?
F20 C26 1.327(7) . ?
F44 C74 1.363(6) . ?
F6 C11 1.344(7) . ?
F63 C51 1.328(7) . ?
F48 C63 1.339(7) . ?
F51 C57 1.354(6) . ?
F36 C95 1.335(7) . ?
F39 C92 1.345(7) . ?
F41 C77 1.340(7) . ?
F31 C87 1.334(7) . ?
F23 C23 1.336(7) . ?
F58 C43 1.342(7) . ?
F57 C44 1.333(6) . ?
F18 C19 1.336(7) . ?
F52 C56 1.319(7) . ?
F53 C55 1.339(6) . ?
F43 C75 1.357(7) . ?
F61 C49 1.343(7) . ?
F46 C61 1.331(7) . ?
F13 C29 1.344(7) . ?
F37 C94 1.342(7) . ?
F47 C62 1.337(6) . ?
F7 C12 1.326(7) . ?
F21 C25 1.352(7) . ?
F12 C30 1.349(7) . ?
F38 C93 1.336(7) . ?
F8 C13 1.341(7) . ?
F22 C24 1.347(7) . ?
F42 C76 1.347(7) . ?
F26 C81 1.340(7) . ?
F33 C89 1.355(7) . ?
F11 C31 1.340(7) . ?
F28 C83 1.350(7) . ?
F62 C50 1.339(7) . ?
F16 C17 1.345(7) . ?
F32 C88 1.333(7) . ?
F17 C18 1.344(7) . ?
F27 C82 1.345(7) . ?
C48 C47 1.385(7) . ?
C48 C49 1.377(8) . ?
C33 C36 1.523(7) . ?
C33 C35 1.525(8) . ?
C33 C34 1.514(8) . ?
C41 C46 1.384(7) . ?
C41 C42 1.385(7) . ?
C47 C52 1.384(7) . ?
C86 C85 1.381(7) . ?
C86 C87 1.379(8) . ?
C16 C15 1.395(8) . ?
C16 C17 1.376(8) . ?
C96 C91 1.393(7) . ?
C96 C95 1.383(8) . ?
C65 C67 1.521(8) . ?
C65 C66 1.508(8) . ?
C65 C68 1.539(8) . ?
C85 C90 1.399(7) . ?
C69 C72 1.530(8) . ?
C69 C71 1.494(8) . ?
C69 C70 1.515(8) . ?
C1 C3 1.512(7) . ?
C1 C2 1.519(8) . ?
C1 C4 1.521(8) . ?
C91 C92 1.390(8) . ?
C52 C51 1.392(8) . ?
C37 C38 1.526(8) . ?
C37 C39 1.510(8) . ?
C37 C40 1.515(8) . ?
C5 C7 1.499(8) . ?
C5 C8 1.500(8) . ?
C5 C6 1.528(8) . ?
C15 C20 1.377(8) . ?
C46 C45 1.373(8) . ?
C42 C43 1.380(8) . ?
C59 C64 1.384(7) . ?
C59 C60 1.391(7) . ?
C9 C14 1.391(8) . ?
C9 C10 1.384(8) . ?
C14 C13 1.380(8) . ?
C10 C11 1.380(8) . ?
C20 C19 1.385(8) . ?
C64 C63 1.377(8) . ?
C90 C89 1.362(8) . ?
C53 C58 1.382(7) . ?
C53 C54 1.376(8) . ?
C60 C61 1.395(8) . ?
C22 C21 1.381(8) . ?
C22 C23 1.389(8) . ?
C79 C80 1.386(8) . ?
C79 C84 1.376(8) . ?
C32 C27 1.392(8) . ?
C32 C31 1.371(8) . ?
C58 C57 1.357(8) . ?
C27 C28 1.377(8) . ?
C21 C26 1.396(8) . ?
C92 C93 1.379(8) . ?
C51 C50 1.384(9) . ?
C43 C44 1.379(9) . ?
C45 C44 1.378(9) . ?
C63 C62 1.386(9) . ?
C73 C74 1.387(8) . ?
C73 C78 1.393(8) . ?
C54 C55 1.367(8) . ?
C26 C25 1.386(8) . ?
C74 C75 1.359(8) . ?
C80 C81 1.377(8) . ?
C84 C83 1.387(8) . ?
C87 C88 1.396(9) . ?
C95 C94 1.387(9) . ?
C28 C29 1.383(8) . ?
C61 C62 1.373(9) . ?
C13 C12 1.373(9) . ?
C78 C77 1.377(8) . ?
C93 C94 1.361(9) . ?
C30 C29 1.365(9) . ?
C30 C31 1.368(9) . ?
C56 C57 1.371(8) . ?
C56 C55 1.393(9) . ?
C49 C50 1.375(10) . ?
C25 C24 1.358(10) . ?
C89 C88 1.365(10) . ?
C24 C23 1.379(9) . ?
C81 C82 1.372(10) . ?
C11 C12 1.377(9) . ?
C19 C18 1.382(10) . ?
C77 C76 1.387(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C76 C75 1.362(9) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C17 C18 1.365(10) . ?
C83 C82 1.366(10) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
O3 Al6 Al5 41.03(11) . . ?
O3 Al6 C41 109.64(19) . . ?
O3 Al6 C47 116.35(19) . . ?
O4 Al6 Al5 41.04(11) . . ?
O4 Al6 O3 81.96(15) . . ?
O4 Al6 C41 118.29(19) . . ?
O4 Al6 C47 112.18(19) . . ?
C41 Al6 Al5 124.76(16) . . ?
C41 Al6 C47 114.5(2) . . ?
C47 Al6 Al5 120.63(16) . . ?
O6 Al4 Al3 41.06(11) . . ?
O6 Al4 C85 111.61(19) . . ?
O6 Al4 C91 117.7(2) . . ?
O5 Al4 Al3 40.87(11) . . ?
O5 Al4 O6 81.84(16) . . ?
O5 Al4 C85 115.90(19) . . ?
O5 Al4 C91 112.21(19) . . ?
C85 Al4 Al3 120.15(16) . . ?
C85 Al4 C91 113.9(2) . . ?
C91 Al4 Al3 125.96(17) . . ?
O2 Al1 Al2 41.06(11) . . ?
O2 Al1 C15 118.0(2) . . ?
O2 Al1 C9 109.09(19) . . ?
O1 Al1 Al2 41.05(11) . . ?
O1 Al1 O2 82.08(16) . . ?
O1 Al1 C15 110.2(2) . . ?
O1 Al1 C9 119.0(2) . . ?
C15 Al1 Al2 121.52(17) . . ?
C15 Al1 C9 114.7(2) . . ?
C9 Al1 Al2 123.77(17) . . ?
O3 Al5 Al6 41.32(11) . . ?
O3 Al5 O4 82.46(15) . . ?
O3 Al5 C59 112.87(19) . . ?
O3 Al5 C53 118.1(2) . . ?
O4 Al5 Al6 41.25(11) . . ?
O4 Al5 C59 116.60(19) . . ?
O4 Al5 C53 110.72(19) . . ?
C59 Al5 Al6 121.43(16) . . ?
C53 Al5 Al6 125.60(16) . . ?
C53 Al5 C59 112.9(2) . . ?
O6 Al3 Al4 41.58(11) . . ?
O6 Al3 C79 116.8(2) . . ?
O6 Al3 C73 110.3(2) . . ?
O5 Al3 Al4 41.12(11) . . ?
O5 Al3 O6 82.61(16) . . ?
O5 Al3 C79 112.14(19) . . ?
O5 Al3 C73 117.7(2) . . ?
C79 Al3 Al4 121.34(17) . . ?
C73 Al3 Al4 124.76(17) . . ?
C73 Al3 C79 113.9(2) . . ?
O2 Al2 Al1 40.98(11) . . ?
O2 Al2 C27 118.0(2) . . ?
O2 Al2 C21 112.2(2) . . ?
O1 Al2 Al1 40.94(11) . . ?
O1 Al2 O2 81.89(16) . . ?
O1 Al2 C27 112.94(19) . . ?
O1 Al2 C21 117.0(2) . . ?
C27 Al2 Al1 125.88(16) . . ?
C27 Al2 C21 112.0(2) . . ?
C21 Al2 Al1 122.16(17) . . ?
Al5 O3 Al6 97.65(16) . . ?
C33 O3 Al6 130.6(3) . . ?
C33 O3 Al5 131.7(3) . . ?
Al3 O6 Al4 97.36(17) . . ?
C65 O6 Al4 132.8(3) . . ?
C65 O6 Al3 129.8(3) . . ?
Al1 O2 Al2 97.96(17) . . ?
C1 O2 Al1 130.1(3) . . ?
C1 O2 Al2 131.9(3) . . ?
Al3 O5 Al4 98.01(16) . . ?
C69 O5 Al4 132.0(3) . . ?
C69 O5 Al3 129.9(3) . . ?
Al5 O4 Al6 97.72(16) . . ?
C37 O4 Al6 131.2(3) . . ?
C37 O4 Al5 131.0(3) . . ?
Al1 O1 Al2 98.01(16) . . ?
C5 O1 Al1 130.3(3) . . ?
C5 O1 Al2 131.6(3) . . ?
F60 C48 C47 119.4(5) . . ?
F60 C48 C49 116.7(5) . . ?
C49 C48 C47 123.9(5) . . ?
O3 C33 C36 106.1(4) . . ?
O3 C33 C35 109.4(4) . . ?
C36 C33 C35 110.4(5) . . ?
C34 C33 O3 108.4(4) . . ?
C34 C33 C36 111.4(5) . . ?
C34 C33 C35 110.9(5) . . ?
C46 C41 Al6 125.3(4) . . ?
C46 C41 C42 113.4(5) . . ?
C42 C41 Al6 121.1(4) . . ?
C48 C47 Al6 120.5(4) . . ?
C52 C47 Al6 124.6(4) . . ?
C52 C47 C48 114.9(5) . . ?
F30 C86 C85 118.8(5) . . ?
F30 C86 C87 116.5(5) . . ?
C87 C86 C85 124.7(5) . . ?
F15 C16 C15 119.1(5) . . ?
F15 C16 C17 117.4(5) . . ?
C17 C16 C15 123.4(5) . . ?
F35 C96 C91 119.1(5) . . ?
F35 C96 C95 117.0(5) . . ?
C95 C96 C91 123.9(5) . . ?
O6 C65 C67 106.8(4) . . ?
O6 C65 C68 108.7(4) . . ?
C67 C65 C68 111.0(5) . . ?
C66 C65 O6 108.4(4) . . ?
C66 C65 C67 112.8(5) . . ?
C66 C65 C68 109.0(5) . . ?
C86 C85 Al4 126.1(4) . . ?
C86 C85 C90 113.5(5) . . ?
C90 C85 Al4 120.4(4) . . ?
O5 C69 C72 106.2(4) . . ?
O5 C69 C70 108.2(4) . . ?
C71 C69 O5 108.9(4) . . ?
C71 C69 C72 110.9(5) . . ?
C71 C69 C70 111.6(5) . . ?
C70 C69 C72 110.9(5) . . ?
O2 C1 C4 109.1(4) . . ?
C3 C1 O2 106.7(4) . . ?
C3 C1 C2 110.3(5) . . ?
C3 C1 C4 111.9(5) . . ?
C2 C1 O2 107.2(4) . . ?
C2 C1 C4 111.5(5) . . ?
C96 C91 Al4 121.5(4) . . ?
C92 C91 Al4 124.6(4) . . ?
C92 C91 C96 113.9(5) . . ?
F64 C52 C47 120.7(5) . . ?
F64 C52 C51 115.9(5) . . ?
C47 C52 C51 123.5(5) . . ?
O4 C37 C38 105.9(4) . . ?
O4 C37 C39 108.9(4) . . ?
O4 C37 C40 109.5(4) . . ?
C39 C37 C38 111.0(5) . . ?
C39 C37 C40 110.6(5) . . ?
C40 C37 C38 111.0(5) . . ?
O1 C5 C6 107.6(4) . . ?
C7 C5 O1 106.6(4) . . ?
C7 C5 C8 112.8(5) . . ?
C7 C5 C6 111.6(5) . . ?
C8 C5 O1 107.3(4) . . ?
C8 C5 C6 110.7(5) . . ?
C16 C15 Al1 120.5(4) . . ?
C20 C15 Al1 124.8(4) . . ?
C20 C15 C16 114.5(5) . . ?
F55 C46 C41 119.0(5) . . ?
F55 C46 C45 115.7(5) . . ?
C45 C46 C41 125.3(5) . . ?
F59 C42 C41 119.4(4) . . ?
F59 C42 C43 116.6(5) . . ?
C43 C42 C41 123.8(5) . . ?
C64 C59 Al5 120.8(4) . . ?
C64 C59 C60 114.6(5) . . ?
C60 C59 Al5 124.5(4) . . ?
C14 C9 Al1 121.4(4) . . ?
C10 C9 Al1 124.7(4) . . ?
C10 C9 C14 113.6(5) . . ?
F9 C14 C9 119.1(5) . . ?
F9 C14 C13 116.8(5) . . ?
C13 C14 C9 124.1(5) . . ?
F5 C10 C9 119.3(5) . . ?
F5 C10 C11 116.6(5) . . ?
C11 C10 C9 124.1(5) . . ?
F19 C20 C15 119.8(5) . . ?
F19 C20 C19 116.0(5) . . ?
C15 C20 C19 124.1(5) . . ?
F49 C64 C59 119.1(5) . . ?
F49 C64 C63 116.7(5) . . ?
C63 C64 C59 124.2(5) . . ?
F34 C90 C85 119.3(5) . . ?
F34 C90 C89 116.7(5) . . ?
C89 C90 C85 124.0(6) . . ?
C58 C53 Al5 121.1(4) . . ?
C54 C53 Al5 124.8(4) . . ?
C54 C53 C58 113.9(5) . . ?
F45 C60 C59 120.7(5) . . ?
F45 C60 C61 116.0(5) . . ?
C59 C60 C61 123.3(5) . . ?
F24 C22 C21 119.6(5) . . ?
F24 C22 C23 115.6(5) . . ?
C21 C22 C23 124.8(5) . . ?
C80 C79 Al3 121.1(4) . . ?
C84 C79 Al3 124.8(4) . . ?
C84 C79 C80 114.1(5) . . ?
F10 C32 C27 119.8(5) . . ?
F10 C32 C31 116.4(5) . . ?
C31 C32 C27 123.7(5) . . ?
F50 C58 C53 119.5(5) . . ?
C57 C58 F50 116.1(5) . . ?
C57 C58 C53 124.3(5) . . ?
C32 C27 Al2 119.7(4) . . ?
C28 C27 Al2 126.1(4) . . ?
C28 C27 C32 114.2(5) . . ?
C22 C21 Al2 121.1(4) . . ?
C22 C21 C26 113.9(5) . . ?
C26 C21 Al2 125.0(4) . . ?
F39 C92 C91 119.5(5) . . ?
F39 C92 C93 116.2(5) . . ?
C93 C92 C91 124.3(6) . . ?
F63 C51 C52 121.1(6) . . ?
F63 C51 C50 120.3(5) . . ?
C50 C51 C52 118.5(5) . . ?
F58 C43 C42 120.7(5) . . ?
F58 C43 C44 119.7(5) . . ?
C44 C43 C42 119.6(5) . . ?
F56 C45 C46 121.8(6) . . ?
F56 C45 C44 119.5(5) . . ?
C46 C45 C44 118.6(5) . . ?
F48 C63 C64 121.2(5) . . ?
F48 C63 C62 120.0(5) . . ?
C64 C63 C62 118.8(5) . . ?
C74 C73 Al3 122.6(4) . . ?
C74 C73 C78 114.0(5) . . ?
C78 C73 Al3 122.9(4) . . ?
F57 C44 C43 120.9(5) . . ?
F57 C44 C45 120.0(5) . . ?
C45 C44 C43 119.1(5) . . ?
F54 C54 C53 119.5(5) . . ?
F54 C54 C55 116.0(5) . . ?
C55 C54 C53 124.5(5) . . ?
F20 C26 C21 120.0(5) . . ?
F20 C26 C25 116.9(5) . . ?
C25 C26 C21 123.0(6) . . ?
F44 C74 C73 118.7(5) . . ?
C75 C74 F44 117.0(5) . . ?
C75 C74 C73 124.2(5) . . ?
F25 C80 C79 119.3(5) . . ?
F25 C80 C81 116.4(5) . . ?
C81 C80 C79 124.3(6) . . ?
F29 C84 C79 120.1(5) . . ?
F29 C84 C83 116.0(5) . . ?
C79 C84 C83 123.9(6) . . ?
F31 C87 C86 120.8(6) . . ?
F31 C87 C88 120.8(5) . . ?
C86 C87 C88 118.4(5) . . ?
F36 C95 C96 120.3(6) . . ?
F36 C95 C94 121.0(5) . . ?
C96 C95 C94 118.6(5) . . ?
F14 C28 C27 119.5(5) . . ?
F14 C28 C29 116.5(5) . . ?
C27 C28 C29 123.9(5) . . ?
F46 C61 C60 121.1(6) . . ?
F46 C61 C62 119.9(5) . . ?
C62 C61 C60 119.0(5) . . ?
F8 C13 C14 120.6(6) . . ?
F8 C13 C12 119.7(5) . . ?
C12 C13 C14 119.7(6) . . ?
F40 C78 C73 120.2(5) . . ?
F40 C78 C77 116.0(5) . . ?
C77 C78 C73 123.7(5) . . ?
F47 C62 C63 119.8(6) . . ?
F47 C62 C61 120.1(6) . . ?
C61 C62 C63 120.0(5) . . ?
F38 C93 C92 120.9(6) . . ?
F38 C93 C94 119.9(5) . . ?
C94 C93 C92 119.2(5) . . ?
F12 C30 C29 120.4(6) . . ?
F12 C30 C31 119.2(6) . . ?
C29 C30 C31 120.4(5) . . ?
F52 C56 C57 121.1(5) . . ?
F52 C56 C55 120.3(5) . . ?
C57 C56 C55 118.6(5) . . ?
F51 C57 C58 121.9(5) . . ?
F51 C57 C56 118.2(5) . . ?
C58 C57 C56 119.8(5) . . ?
F61 C49 C48 121.2(6) . . ?
F61 C49 C50 119.8(5) . . ?
C50 C49 C48 119.0(5) . . ?
F21 C25 C26 120.4(6) . . ?
F21 C25 C24 119.6(6) . . ?
C24 C25 C26 120.0(6) . . ?
F53 C55 C54 122.1(5) . . ?
F53 C55 C56 119.1(5) . . ?
C54 C55 C56 118.8(5) . . ?
F33 C89 C90 121.2(6) . . ?
F33 C89 C88 118.6(6) . . ?
C90 C89 C88 120.2(6) . . ?
F22 C24 C25 120.3(6) . . ?
F22 C24 C23 119.7(6) . . ?
C25 C24 C23 120.1(5) . . ?
F26 C81 C80 121.3(6) . . ?
F26 C81 C82 120.0(5) . . ?
C82 C81 C80 118.6(6) . . ?
F6 C11 C10 120.9(5) . . ?
F6 C11 C12 119.3(5) . . ?
C12 C11 C10 119.7(6) . . ?
F18 C19 C20 121.5(6) . . ?
F18 C19 C18 120.3(6) . . ?
C18 C19 C20 118.3(6) . . ?
F41 C77 C78 120.9(6) . . ?
F41 C77 C76 120.5(5) . . ?
C78 C77 C76 118.6(5) . . ?
F13 C29 C28 120.5(6) . . ?
F13 C29 C30 120.8(5) . . ?
C30 C29 C28 118.7(5) . . ?
F37 C94 C95 119.6(6) . . ?
F37 C94 C93 120.3(6) . . ?
C93 C94 C95 120.1(5) . . ?
F11 C31 C32 121.4(5) . . ?
F11 C31 C30 119.6(5) . . ?
C30 C31 C32 119.0(5) . . ?
F62 C50 C51 119.9(6) . . ?
F62 C50 C49 120.0(6) . . ?
C49 C50 C51 120.1(5) . . ?
F32 C88 C87 119.2(6) . . ?
F32 C88 C89 121.7(6) . . ?
C89 C88 C87 119.1(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
F7 C12 C13 121.4(6) . . ?
F7 C12 C11 119.9(6) . . ?
C13 C12 C11 118.7(5) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F23 C23 C22 121.3(6) . . ?
F23 C23 C24 120.5(5) . . ?
C24 C23 C22 118.1(6) . . ?
F42 C76 C77 119.4(6) . . ?
F42 C76 C75 120.8(6) . . ?
C75 C76 C77 119.8(5) . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
F43 C75 C74 121.2(6) . . ?
F43 C75 C76 119.1(5) . . ?
C74 C75 C76 119.7(5) . . ?
F16 C17 C16 120.6(6) . . ?
F16 C17 C18 120.0(5) . . ?
C18 C17 C16 119.4(6) . . ?
F28 C83 C84 120.8(6) . . ?
F28 C83 C82 120.3(6) . . ?
C82 C83 C84 118.9(6) . . ?
F17 C18 C19 119.6(6) . . ?
F17 C18 C17 120.1(6) . . ?
C17 C18 C19 120.3(5) . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
F27 C82 C81 120.7(7) . . ?
F27 C82 C83 119.1(7) . . ?
C83 C82 C81 120.2(5) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al6 Al5 O3 C33 177.0(5) . . . . ?
Al6 Al5 O4 C37 -176.2(5) . . . . ?
Al6 O3 C33 C36 180.0(4) . . . . ?
Al6 O3 C33 C35 60.8(6) . . . . ?
Al6 O3 C33 C34 -60.2(6) . . . . ?
Al6 O4 C37 C38 0.0(6) . . . . ?
Al6 O4 C37 C39 119.3(4) . . . . ?
Al6 O4 C37 C40 -119.7(5) . . . . ?
Al6 C41 C46 F55 -6.1(7) . . . . ?
Al6 C41 C46 C45 172.8(4) . . . . ?
Al6 C41 C42 F59 3.1(7) . . . . ?
Al6 C41 C42 C43 -173.4(4) . . . . ?
Al6 C47 C52 F64 -1.9(7) . . . . ?
Al6 C47 C52 C51 177.7(4) . . . . ?
Al4 Al3 O6 C65 -177.8(5) . . . . ?
Al4 Al3 O5 C69 -177.4(4) . . . . ?
Al4 O6 C65 C67 0.9(6) . . . . ?
Al4 O6 C65 C66 122.7(4) . . . . ?
Al4 O6 C65 C68 -118.9(4) . . . . ?
Al4 O5 C69 C72 -13.1(6) . . . . ?
Al4 O5 C69 C71 106.3(5) . . . . ?
Al4 O5 C69 C70 -132.3(4) . . . . ?
Al4 C85 C90 F34 -0.8(7) . . . . ?
Al4 C85 C90 C89 -178.7(5) . . . . ?
Al4 C91 C92 F39 -3.5(8) . . . . ?
Al4 C91 C92 C93 177.5(5) . . . . ?
Al1 Al2 O2 C1 -177.4(5) . . . . ?
Al1 Al2 O1 C5 -178.0(5) . . . . ?
Al1 O2 C1 C3 179.6(4) . . . . ?
Al1 O2 C1 C2 61.5(6) . . . . ?
Al1 O2 C1 C4 -59.4(6) . . . . ?
Al1 O1 C5 C7 -178.7(4) . . . . ?
Al1 O1 C5 C8 60.3(6) . . . . ?
Al1 O1 C5 C6 -58.8(6) . . . . ?
Al1 C15 C20 F19 3.9(7) . . . . ?
Al1 C15 C20 C19 -175.4(4) . . . . ?
Al1 C9 C14 F9 -3.6(7) . . . . ?
Al1 C9 C14 C13 173.5(5) . . . . ?
Al1 C9 C10 F5 6.5(7) . . . . ?
Al1 C9 C10 C11 -172.4(4) . . . . ?
Al5 Al6 O3 C33 -177.0(4) . . . . ?
Al5 Al6 O4 C37 176.2(5) . . . . ?
Al5 O3 C33 C36 3.9(6) . . . . ?
Al5 O3 C33 C35 -115.2(5) . . . . ?
Al5 O3 C33 C34 123.7(5) . . . . ?
Al5 O4 C37 C38 175.0(3) . . . . ?
Al5 O4 C37 C39 -65.7(6) . . . . ?
Al5 O4 C37 C40 55.3(6) . . . . ?
Al5 C59 C64 F49 -2.0(7) . . . . ?
Al5 C59 C64 C63 178.8(4) . . . . ?
Al5 C59 C60 F45 0.4(7) . . . . ?
Al5 C59 C60 C61 -179.6(4) . . . . ?
Al5 C53 C58 F50 2.0(7) . . . . ?
Al5 C53 C58 C57 -176.3(5) . . . . ?
Al5 C53 C54 F54 -5.4(8) . . . . ?
Al5 C53 C54 C55 174.1(5) . . . . ?
Al3 Al4 O6 C65 177.7(5) . . . . ?
Al3 Al4 O5 C69 177.3(5) . . . . ?
Al3 O6 C65 C67 177.9(4) . . . . ?
Al3 O6 C65 C66 -60.3(6) . . . . ?
Al3 O6 C65 C68 58.1(5) . . . . ?
Al3 O5 C69 C72 163.5(4) . . . . ?
Al3 O5 C69 C71 -77.1(5) . . . . ?
Al3 O5 C69 C70 44.3(6) . . . . ?
Al3 C79 C80 F25 -1.5(7) . . . . ?
Al3 C79 C80 C81 179.3(5) . . . . ?
Al3 C79 C84 F29 -0.1(8) . . . . ?
Al3 C79 C84 C83 178.9(4) . . . . ?
Al3 C73 C74 F44 4.2(8) . . . . ?
Al3 C73 C74 C75 -174.0(5) . . . . ?
Al3 C73 C78 F40 -6.0(8) . . . . ?
Al3 C73 C78 C77 172.6(5) . . . . ?
Al2 Al1 O2 C1 177.5(5) . . . . ?
Al2 Al1 O1 C5 178.1(5) . . . . ?
Al2 O2 C1 C3 -3.8(6) . . . . ?
Al2 O2 C1 C2 -121.9(5) . . . . ?
Al2 O2 C1 C4 117.2(5) . . . . ?
Al2 O1 C5 C7 -1.2(6) . . . . ?
Al2 O1 C5 C8 -122.3(5) . . . . ?
Al2 O1 C5 C6 118.6(5) . . . . ?
Al2 C27 C28 F14 1.5(7) . . . . ?
Al2 C27 C28 C29 -178.9(4) . . . . ?
Al2 C21 C26 F20 1.9(7) . . . . ?
Al2 C21 C26 C25 -177.2(4) . . . . ?
F35 C96 C91 Al4 2.3(7) . . . . ?
F35 C96 C91 C92 -179.4(5) . . . . ?
F35 C96 C95 F36 -0.7(8) . . . . ?
F35 C96 C95 C94 179.4(5) . . . . ?
F60 C48 C47 Al6 -0.8(7) . . . . ?
F60 C48 C47 C52 179.1(5) . . . . ?
F60 C48 C49 F61 1.4(8) . . . . ?
F60 C48 C49 C50 -178.0(5) . . . . ?
F30 C86 C85 Al4 -3.2(7) . . . . ?
F30 C86 C85 C90 177.3(4) . . . . ?
F30 C86 C87 F31 1.3(8) . . . . ?
F30 C86 C87 C88 -177.3(5) . . . . ?
F59 C42 C43 F58 2.0(8) . . . . ?
F59 C42 C43 C44 -177.1(5) . . . . ?
F64 C52 C51 F63 -0.3(8) . . . . ?
F64 C52 C51 C50 -177.0(5) . . . . ?
F9 C14 C13 F8 -1.4(8) . . . . ?
F9 C14 C13 C12 175.8(5) . . . . ?
F15 C16 C15 Al1 0.1(7) . . . . ?
F15 C16 C15 C20 -176.4(5) . . . . ?
F15 C16 C17 F16 -3.0(9) . . . . ?
F15 C16 C17 C18 176.4(6) . . . . ?
F29 C84 C83 F28 -0.1(8) . . . . ?
F29 C84 C83 C82 179.7(5) . . . . ?
O3 Al6 O4 Al5 -3.56(15) . . . . ?
O3 Al6 O4 C37 172.6(4) . . . . ?
O3 Al5 O4 Al6 3.57(15) . . . . ?
O3 Al5 O4 C37 -172.6(4) . . . . ?
F34 C90 C89 F33 2.1(9) . . . . ?
F34 C90 C89 C88 -177.5(5) . . . . ?
F5 C10 C11 F6 1.2(8) . . . . ?
F5 C10 C11 C12 -179.4(5) . . . . ?
F50 C58 C57 F51 3.9(8) . . . . ?
F50 C58 C57 C56 -177.0(5) . . . . ?
F45 C60 C61 F46 1.8(7) . . . . ?
F45 C60 C61 C62 -178.5(5) . . . . ?
O6 Al4 O5 Al3 3.14(16) . . . . ?
O6 Al4 O5 C69 -179.5(4) . . . . ?
O6 Al3 O5 Al4 -3.17(16) . . . . ?
O6 Al3 O5 C69 179.4(4) . . . . ?
F49 C64 C63 F48 0.7(8) . . . . ?
F49 C64 C63 C62 -179.1(5) . . . . ?
F10 C32 C27 Al2 1.1(7) . . . . ?
F10 C32 C27 C28 -179.8(5) . . . . ?
F10 C32 C31 F11 -1.1(8) . . . . ?
F10 C32 C31 C30 177.9(5) . . . . ?
O2 Al1 O1 Al2 1.85(16) . . . . ?
O2 Al1 O1 C5 179.9(4) . . . . ?
O2 Al2 O1 Al1 -1.84(16) . . . . ?
O2 Al2 O1 C5 -179.9(4) . . . . ?
F19 C20 C19 F18 -0.2(8) . . . . ?
F19 C20 C19 C18 178.7(5) . . . . ?
F54 C54 C55 F53 0.2(9) . . . . ?
F54 C54 C55 C56 -178.0(5) . . . . ?
O5 Al4 O6 Al3 -3.13(15) . . . . ?
O5 Al4 O6 C65 174.6(4) . . . . ?
O5 Al3 O6 Al4 3.14(16) . . . . ?
O5 Al3 O6 C65 -174.7(4) . . . . ?
F55 C46 C45 F56 -1.4(8) . . . . ?
F55 C46 C45 C44 -179.8(5) . . . . ?
O4 Al6 O3 Al5 3.56(15) . . . . ?
O4 Al6 O3 C33 -173.5(4) . . . . ?
O4 Al5 O3 Al6 -3.57(15) . . . . ?
O4 Al5 O3 C33 173.4(4) . . . . ?
F24 C22 C21 Al2 -0.2(7) . . . . ?
F24 C22 C21 C26 179.6(5) . . . . ?
F24 C22 C23 F23 -0.3(8) . . . . ?
F24 C22 C23 C24 178.8(5) . . . . ?
F56 C45 C44 F57 2.3(9) . . . . ?
F56 C45 C44 C43 -178.5(5) . . . . ?
O1 Al1 O2 Al2 -1.85(16) . . . . ?
O1 Al1 O2 C1 175.6(4) . . . . ?
O1 Al2 O2 Al1 1.84(16) . . . . ?
O1 Al2 O2 C1 -175.5(4) . . . . ?
F14 C28 C29 F13 -1.9(8) . . . . ?
F14 C28 C29 C30 177.6(5) . . . . ?
F25 C80 C81 F26 -0.2(9) . . . . ?
F25 C80 C81 C82 -176.5(5) . . . . ?
F40 C78 C77 F41 -0.3(9) . . . . ?
F40 C78 C77 C76 179.1(5) . . . . ?
F20 C26 C25 F21 -2.2(8) . . . . ?
F20 C26 C25 C24 177.2(5) . . . . ?
F44 C74 C75 F43 3.7(8) . . . . ?
F44 C74 C75 C76 -176.1(5) . . . . ?
F6 C11 C12 F7 -1.2(9) . . . . ?
F6 C11 C12 C13 178.3(5) . . . . ?
F63 C51 C50 F62 2.2(9) . . . . ?
F63 C51 C50 C49 -178.8(5) . . . . ?
F48 C63 C62 F47 -2.0(8) . . . . ?
F48 C63 C62 C61 -179.0(5) . . . . ?
F36 C95 C94 F37 -1.4(9) . . . . ?
F36 C95 C94 C93 -179.3(6) . . . . ?
F39 C92 C93 F38 -0.5(9) . . . . ?
F39 C92 C93 C94 -178.9(6) . . . . ?
F41 C77 C76 F42 -2.2(9) . . . . ?
F41 C77 C76 C75 178.9(6) . . . . ?
F31 C87 C88 F32 0.7(9) . . . . ?
F31 C87 C88 C89 -179.2(6) . . . . ?
F58 C43 C44 F57 -0.2(9) . . . . ?
F58 C43 C44 C45 -179.4(5) . . . . ?
F18 C19 C18 F17 -0.7(9) . . . . ?
F18 C19 C18 C17 -179.3(6) . . . . ?
F52 C56 C57 F51 -1.0(9) . . . . ?
F52 C56 C57 C58 179.9(6) . . . . ?
F52 C56 C55 F53 0.0(9) . . . . ?
F52 C56 C55 C54 178.3(6) . . . . ?
F61 C49 C50 F62 -0.4(9) . . . . ?
F61 C49 C50 C51 -179.4(5) . . . . ?
F46 C61 C62 F47 1.2(8) . . . . ?
F46 C61 C62 C63 178.1(5) . . . . ?
F21 C25 C24 F22 -0.3(9) . . . . ?
F21 C25 C24 C23 -178.8(5) . . . . ?
F12 C30 C29 F13 0.9(9) . . . . ?
F12 C30 C29 C28 -178.6(5) . . . . ?
F12 C30 C31 F11 -0.5(9) . . . . ?
F12 C30 C31 C32 -179.6(5) . . . . ?
F38 C93 C94 F37 3.6(10) . . . . ?
F38 C93 C94 C95 -178.4(6) . . . . ?
F8 C13 C12 F7 -1.4(9) . . . . ?
F8 C13 C12 C11 179.1(5) . . . . ?
F22 C24 C23 F23 0.9(9) . . . . ?
F22 C24 C23 C22 -178.3(5) . . . . ?
F42 C76 C75 F43 0.7(9) . . . . ?
F42 C76 C75 C74 -179.6(6) . . . . ?
F26 C81 C82 F27 1.6(9) . . . . ?
F26 C81 C82 C83 -178.0(6) . . . . ?
F33 C89 C88 F32 -0.1(9) . . . . ?
F33 C89 C88 C87 179.8(5) . . . . ?
F28 C83 C82 F27 0.3(9) . . . . ?
F28 C83 C82 C81 179.9(6) . . . . ?
F16 C17 C18 F17 0.0(10) . . . . ?
F16 C17 C18 C19 178.6(6) . . . . ?
C48 C47 C52 F64 178.2(5) . . . . ?
C48 C47 C52 C51 -2.3(8) . . . . ?
C48 C49 C50 F62 178.9(5) . . . . ?
C48 C49 C50 C51 -0.1(9) . . . . ?
C41 Al6 O3 Al5 120.8(2) . . . . ?
C41 Al6 O3 C33 -56.2(4) . . . . ?
C41 Al6 O4 Al5 -111.6(2) . . . . ?
C41 Al6 O4 C37 64.6(4) . . . . ?
C41 C46 C45 F56 179.7(5) . . . . ?
C41 C46 C45 C44 1.3(9) . . . . ?
C41 C42 C43 F58 178.6(5) . . . . ?
C41 C42 C43 C44 -0.5(9) . . . . ?
C47 Al6 O3 Al5 -107.3(2) . . . . ?
C47 Al6 O3 C33 75.7(4) . . . . ?
C47 Al6 O4 Al5 111.7(2) . . . . ?
C47 Al6 O4 C37 -72.1(4) . . . . ?
C47 C48 C49 F61 -179.4(5) . . . . ?
C47 C48 C49 C50 1.3(9) . . . . ?
C47 C52 C51 F63 -179.9(5) . . . . ?
C47 C52 C51 C50 3.5(8) . . . . ?
C86 C85 C90 F34 178.7(5) . . . . ?
C86 C85 C90 C89 0.8(8) . . . . ?
C86 C87 C88 F32 179.3(5) . . . . ?
C86 C87 C88 C89 -0.7(9) . . . . ?
C16 C15 C20 F19 -179.8(5) . . . . ?
C16 C15 C20 C19 0.8(8) . . . . ?
C16 C17 C18 F17 -179.3(6) . . . . ?
C16 C17 C18 C19 -0.7(10) . . . . ?
C96 C91 C92 F39 178.2(5) . . . . ?
C96 C91 C92 C93 -0.7(9) . . . . ?
C96 C95 C94 F37 178.6(5) . . . . ?
C96 C95 C94 C93 0.7(9) . . . . ?
C85 Al4 O6 Al3 111.6(2) . . . . ?
C85 Al4 O6 C65 -70.7(4) . . . . ?
C85 Al4 O5 Al3 -107.0(2) . . . . ?
C85 Al4 O5 C69 70.4(4) . . . . ?
C85 C86 C87 F31 -179.3(5) . . . . ?
C85 C86 C87 C88 2.1(9) . . . . ?
C85 C90 C89 F33 -179.9(5) . . . . ?
C85 C90 C89 C88 0.4(9) . . . . ?
C91 Al4 O6 Al3 -114.0(2) . . . . ?
C91 Al4 O6 C65 63.7(4) . . . . ?
C91 Al4 O5 Al3 119.8(2) . . . . ?
C91 Al4 O5 C69 -62.8(4) . . . . ?
C91 C96 C95 F36 178.6(5) . . . . ?
C91 C96 C95 C94 -1.4(9) . . . . ?
C91 C92 C93 F38 178.5(6) . . . . ?
C91 C92 C93 C94 0.1(10) . . . . ?
C52 C51 C50 F62 178.9(5) . . . . ?
C52 C51 C50 C49 -2.1(9) . . . . ?
C15 Al1 O2 Al2 106.9(2) . . . . ?
C15 Al1 O2 C1 -75.7(4) . . . . ?
C15 Al1 O1 Al2 -115.2(2) . . . . ?
C15 Al1 O1 C5 62.9(4) . . . . ?
C15 C16 C17 F16 -179.8(5) . . . . ?
C15 C16 C17 C18 -0.5(10) . . . . ?
C15 C20 C19 F18 179.2(5) . . . . ?
C15 C20 C19 C18 -2.0(9) . . . . ?
C46 C41 C42 F59 178.0(5) . . . . ?
C46 C41 C42 C43 1.5(8) . . . . ?
C46 C45 C44 F57 -179.3(5) . . . . ?
C46 C45 C44 C43 -0.1(9) . . . . ?
C42 C41 C46 F55 179.2(5) . . . . ?
C42 C41 C46 C45 -1.9(8) . . . . ?
C42 C43 C44 F57 178.9(5) . . . . ?
C42 C43 C44 C45 -0.2(9) . . . . ?
C59 Al5 O3 Al6 112.2(2) . . . . ?
C59 Al5 O3 C33 -70.8(4) . . . . ?
C59 Al5 O4 Al6 -108.3(2) . . . . ?
C59 Al5 O4 C37 75.5(4) . . . . ?
C59 C64 C63 F48 179.9(5) . . . . ?
C59 C64 C63 C62 0.2(9) . . . . ?
C59 C60 C61 F46 -178.1(5) . . . . ?
C59 C60 C61 C62 1.6(8) . . . . ?
C9 Al1 O2 Al2 -119.9(2) . . . . ?
C9 Al1 O2 C1 57.6(4) . . . . ?
C9 Al1 O1 Al2 109.3(2) . . . . ?
C9 Al1 O1 C5 -72.6(4) . . . . ?
C9 C14 C13 F8 -178.4(5) . . . . ?
C9 C14 C13 C12 -1.2(9) . . . . ?
C9 C10 C11 F6 -179.9(5) . . . . ?
C9 C10 C11 C12 -0.5(9) . . . . ?
C14 C9 C10 F5 180.0(5) . . . . ?
C14 C9 C10 C11 1.1(8) . . . . ?
C14 C13 C12 F7 -178.6(6) . . . . ?
C14 C13 C12 C11 1.9(9) . . . . ?
C10 C9 C14 F9 -177.3(5) . . . . ?
C10 C9 C14 C13 -0.2(8) . . . . ?
C10 C11 C12 F7 179.4(5) . . . . ?
C10 C11 C12 C13 -1.1(9) . . . . ?
C20 C19 C18 F17 -179.5(6) . . . . ?
C20 C19 C18 C17 1.9(9) . . . . ?
C64 C59 C60 F45 179.4(5) . . . . ?
C64 C59 C60 C61 -0.7(8) . . . . ?
C64 C63 C62 F47 177.7(5) . . . . ?
C64 C63 C62 C61 0.8(8) . . . . ?
C90 C89 C88 F32 179.5(6) . . . . ?
C90 C89 C88 C87 -0.5(9) . . . . ?
C53 Al5 O3 Al6 -113.1(2) . . . . ?
C53 Al5 O3 C33 63.9(4) . . . . ?
C53 Al5 O4 Al6 120.8(2) . . . . ?
C53 Al5 O4 C37 -55.4(4) . . . . ?
C53 C58 C57 F51 -177.7(5) . . . . ?
C53 C58 C57 C56 1.4(9) . . . . ?
C53 C54 C55 F53 -179.3(6) . . . . ?
C53 C54 C55 C56 2.5(10) . . . . ?
C60 C59 C64 F49 179.0(4) . . . . ?
C60 C59 C64 C63 -0.2(8) . . . . ?
C60 C61 C62 F47 -178.5(5) . . . . ?
C60 C61 C62 C63 -1.6(8) . . . . ?
C22 C21 C26 F20 -177.8(5) . . . . ?
C22 C21 C26 C25 3.0(8) . . . . ?
C79 Al3 O6 Al4 -108.0(2) . . . . ?
C79 Al3 O6 C65 74.2(4) . . . . ?
C79 Al3 O5 Al4 112.8(2) . . . . ?
C79 Al3 O5 C69 -64.6(4) . . . . ?
C79 C80 C81 F26 179.0(5) . . . . ?
C79 C80 C81 C82 2.8(9) . . . . ?
C79 C84 C83 F28 -179.1(5) . . . . ?
C79 C84 C83 C82 0.7(9) . . . . ?
C32 C27 C28 F14 -177.5(5) . . . . ?
C32 C27 C28 C29 2.1(8) . . . . ?
C58 C53 C54 F54 179.5(5) . . . . ?
C58 C53 C54 C55 -1.1(9) . . . . ?
C27 Al2 O2 Al1 113.6(2) . . . . ?
C27 Al2 O2 C1 -63.8(4) . . . . ?
C27 Al2 O1 Al1 -118.9(2) . . . . ?
C27 Al2 O1 C5 63.1(4) . . . . ?
C27 C32 C31 F11 179.2(5) . . . . ?
C27 C32 C31 C30 -1.7(9) . . . . ?
C27 C28 C29 F13 178.4(5) . . . . ?
C27 C28 C29 C30 -2.1(9) . . . . ?
C21 Al2 O2 Al1 -114.0(2) . . . . ?
C21 Al2 O2 C1 68.6(4) . . . . ?
C21 Al2 O1 Al1 109.0(2) . . . . ?
C21 Al2 O1 C5 -69.1(4) . . . . ?
C21 C22 C23 F23 -179.8(5) . . . . ?
C21 C22 C23 C24 -0.6(9) . . . . ?
C21 C26 C25 F21 177.0(5) . . . . ?
C21 C26 C25 C24 -3.6(9) . . . . ?
C92 C93 C94 F37 -178.0(6) . . . . ?
C92 C93 C94 C95 -0.1(10) . . . . ?
C73 Al3 O6 Al4 120.0(2) . . . . ?
C73 Al3 O6 C65 -57.8(4) . . . . ?
C73 Al3 O5 Al4 -112.2(2) . . . . ?
C73 Al3 O5 C69 70.3(4) . . . . ?
C73 C74 C75 F43 -178.1(5) . . . . ?
C73 C74 C75 C76 2.1(9) . . . . ?
C73 C78 C77 F41 -178.9(5) . . . . ?
C73 C78 C77 C76 0.5(9) . . . . ?
C54 C53 C58 F50 177.3(5) . . . . ?
C54 C53 C58 C57 -1.0(8) . . . . ?
C26 C25 C24 F22 -179.7(5) . . . . ?
C26 C25 C24 C23 1.8(9) . . . . ?
C74 C73 C78 F40 -177.8(5) . . . . ?
C74 C73 C78 C77 0.7(9) . . . . ?
C80 C79 C84 F29 -178.8(5) . . . . ?
C80 C79 C84 C83 0.2(8) . . . . ?
C80 C81 C82 F27 177.9(5) . . . . ?
C80 C81 C82 C83 -1.7(9) . . . . ?
C84 C79 C80 F25 177.3(5) . . . . ?
C84 C79 C80 C81 -1.9(8) . . . . ?
C84 C83 C82 F27 -179.5(5) . . . . ?
C84 C83 C82 C81 0.1(9) . . . . ?
C87 C86 C85 Al4 177.4(4) . . . . ?
C87 C86 C85 C90 -2.1(8) . . . . ?
C95 C96 C91 Al4 -177.0(4) . . . . ?
C95 C96 C91 C92 1.4(8) . . . . ?
C78 C73 C74 F44 176.1(5) . . . . ?
C78 C73 C74 C75 -2.1(9) . . . . ?
C78 C77 C76 F42 178.4(5) . . . . ?
C78 C77 C76 C75 -0.5(9) . . . . ?
C57 C56 C55 F53 179.7(6) . . . . ?
C57 C56 C55 C54 -2.0(9) . . . . ?
C49 C48 C47 Al6 179.9(5) . . . . ?
C49 C48 C47 C52 -0.2(8) . . . . ?
C25 C24 C23 F23 179.4(5) . . . . ?
C25 C24 C23 C22 0.2(9) . . . . ?
C55 C56 C57 F51 179.3(5) . . . . ?
C55 C56 C57 C58 0.2(9) . . . . ?
C77 C76 C75 F43 179.5(5) . . . . ?
C77 C76 C75 C74 -0.7(9) . . . . ?
C29 C30 C31 F11 -179.1(5) . . . . ?
C29 C30 C31 C32 1.8(9) . . . . ?
C31 C32 C27 Al2 -179.3(4) . . . . ?
C31 C32 C27 C28 -0.2(8) . . . . ?
C31 C30 C29 F13 179.5(5) . . . . ?
C31 C30 C29 C28 0.0(9) . . . . ?
C23 C22 C21 Al2 179.3(4) . . . . ?
C23 C22 C21 C26 -0.9(8) . . . . ?
C17 C16 C15 Al1 176.9(5) . . . . ?
C17 C16 C15 C20 0.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
