# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_ttt_sq
_database_code_depnum_ccdc_archive 'CCDC 2164107'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2022-04-03 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2022-04-03
_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         '3(Al C12 F10 N3), C7 H8'
_chemical_formula_sum            'C43 H8 Al3 F30 N9'
_chemical_formula_weight         1301.52
_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'
N N 0.0311 0.0180 '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                   10.2372(8)
_cell_length_b                   13.6057(11)
_cell_length_c                   19.0058(15)
_cell_angle_alpha                105.775(3)
_cell_angle_beta                 93.636(4)
_cell_angle_gamma                97.319(4)
_cell_volume                     2513.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9650
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.11
_cell_measurement_theta_min      3.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.151
_exptl_absorpt_correction_T_max  0.6982
_exptl_absorpt_correction_T_min  0.6037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1330 before and 0.1079 after correction.
The Ratio of minimum to maximum transmission is 0.8647.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            89652
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.216
_diffrn_reflns_theta_min         2.428
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_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                8347
_reflns_number_total             9605
_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       '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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         9605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.064
_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)+(0.0973P)²+1.4644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1731
_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
2. Others
 Fixed Sof: F21(0.5) F17(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C43(H43), C39(H39), C42(H42), C41(H41), C40(H40)
3.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Al3 Al 0.11648(8) 0.50327(6) 0.55064(4) 0.04152(19) Uani 1 1 d . . . . .
Al2 Al 0.75355(7) 0.28195(6) 0.83859(4) 0.04262(19) Uani 1 1 d . . . . .
Al1 Al 0.61679(7) 0.06835(6) 0.79766(4) 0.04193(19) Uani 1 1 d . . . . .
F1 F 1.03013(17) 0.25916(14) 0.77355(9) 0.0547(4) Uani 1 1 d . . . . .
F5 F 0.85562(17) 0.37637(14) 0.99914(9) 0.0556(4) Uani 1 1 d . . . . .
F006 F 0.33657(17) 0.10477(15) 0.85669(9) 0.0577(4) Uani 1 1 d . . . . .
F15 F 0.40070(17) 0.50503(13) 0.63128(9) 0.0530(4) Uani 1 1 d . . . . .
F008 F 0.52055(17) -0.03826(14) 0.63821(9) 0.0563(4) Uani 1 1 d . . . . .
F4 F 1.10492(19) 0.42465(14) 1.06965(9) 0.0594(4) Uani 1 1 d . . . . .
F00A F 0.27396(18) -0.08577(14) 0.56375(9) 0.0584(4) Uani 1 1 d . . . . .
F00B F 0.82824(18) -0.04846(15) 0.71350(10) 0.0589(4) Uani 1 1 d . . . . .
F16 F 0.0723(2) 0.41798(13) 0.67879(9) 0.0603(4) Uani 1 1 d . . . . .
F14 F 0.60616(17) 0.41323(14) 0.58011(10) 0.0578(4) Uani 1 1 d . . . . .
F00E F 0.09321(17) 0.06118(16) 0.78244(10) 0.0621(5) Uani 1 1 d . . . . .
F00F F 0.06290(18) -0.03225(17) 0.63559(10) 0.0642(5) Uani 1 1 d . . . . .
F13 F 0.58643(19) 0.29022(15) 0.44156(11) 0.0650(5) Uani 1 1 d . . . . .
F10 F 0.80677(19) 0.40853(15) 0.72822(10) 0.0621(4) Uani 1 1 d . . . . .
F6 F 0.53607(18) 0.40086(15) 0.91741(11) 0.0641(5) Uani 1 1 d . . . . .
F11 F 0.14986(19) 0.34958(15) 0.40194(9) 0.0617(5) Uani 1 1 d . . . . .
F2 F 1.27736(17) 0.30463(16) 0.84326(11) 0.0657(5) Uani 1 1 d . . . . .
F12 F 0.3571(2) 0.25528(16) 0.35224(10) 0.0687(5) Uani 1 1 d . . . . .
F3 F 1.31434(17) 0.38516(16) 0.99200(11) 0.0650(5) Uani 1 1 d . . . . .
F18 F 0.2230(2) 0.70852(15) 0.87897(10) 0.0698(5) Uani 1 1 d . . . . .
F20 F 0.1983(2) 0.74161(14) 0.63954(10) 0.0669(5) Uani 1 1 d . . . . .
F00P F 0.5893(2) -0.05038(17) 0.91572(12) 0.0706(5) Uani 1 1 d . . . . .
F21 F 0.1293(13) 0.5050(11) 0.8293(8) 0.057(3) Uani 0.5 1 d . . P A 1
F00R F 0.9018(2) -0.27596(16) 0.85202(13) 0.0766(6) Uani 1 1 d . . . . .
F19 F 0.2604(3) 0.82625(14) 0.78552(11) 0.0760(6) Uani 1 1 d . . . . .
F00T F 0.7150(2) -0.20575(18) 0.93908(13) 0.0775(6) Uani 1 1 d . . . . .
F00U F 0.9596(2) -0.19619(17) 0.73956(12) 0.0754(6) Uani 1 1 d . . . . .
F9 F 0.7075(2) 0.57673(16) 0.70967(12) 0.0771(6) Uani 1 1 d . . . . .
F7 F 0.4264(2) 0.56123(18) 0.89422(14) 0.0847(7) Uani 1 1 d . . . . .
F8 F 0.5133(2) 0.65014(16) 0.79021(14) 0.0863(7) Uani 1 1 d . . . . .
N7 N 0.0559(2) 0.57554(17) 0.48421(12) 0.0431(5) Uani 1 1 d . . . . .
N8 N 0.1146(2) 0.64838(18) 0.46462(12) 0.0454(5) Uani 1 1 d . . . . .
N4 N 0.6416(2) 0.19147(18) 0.87857(12) 0.0465(5) Uani 1 1 d . . . . .
N2 N 0.7800(2) 0.13997(18) 0.69811(13) 0.0487(5) Uani 1 1 d . . . . .
N1 N 0.7296(2) 0.15910(17) 0.75743(12) 0.0450(5) Uani 1 1 d . . . . .
N5 N 0.5935(2) 0.20778(19) 0.93802(14) 0.0518(6) Uani 1 1 d . . . . .
N9 N 0.1661(3) 0.7136(2) 0.44663(15) 0.0584(6) Uani 1 1 d . . . . .
C1 C 0.9357(3) 0.3141(2) 0.88536(15) 0.0431(5) Uani 1 1 d . . . . .
N3 N 0.8232(3) 0.1224(2) 0.64443(15) 0.0626(7) Uani 1 1 d . . . . .
C6 C 1.0458(3) 0.2978(2) 0.84788(15) 0.0451(6) Uani 1 1 d . . . . .
C31 C 0.1342(3) 0.5770(2) 0.65526(14) 0.0431(5) Uani 1 1 d . . . . .
C23 C 0.2914(3) -0.0374(2) 0.63567(15) 0.0473(6) Uani 1 1 d . . . . .
C24 C 0.4145(3) -0.0129(2) 0.67486(15) 0.0443(6) Uani 1 1 d . . . . .
C19 C 0.4362(3) 0.0356(2) 0.74922(15) 0.0425(5) Uani 1 1 d . . . . .
C13 C 0.7061(3) -0.0433(2) 0.81514(15) 0.0464(6) Uani 1 1 d . . . . .
N6 N 0.5501(3) 0.2222(2) 0.99200(16) 0.0663(7) Uani 1 1 d . . . . .
C20 C 0.3242(3) 0.0594(2) 0.78337(15) 0.0444(6) Uani 1 1 d . . . . .
C2 C 0.9604(3) 0.3570(2) 0.95992(15) 0.0442(6) Uani 1 1 d . . . . .
C25 C 0.2674(3) 0.4305(2) 0.51800(14) 0.0430(5) Uani 1 1 d . . . . .
C32 C 0.1160(3) 0.5212(2) 0.70505(15) 0.0460(6) Uani 1 1 d . . . . .
C3 C 1.0856(3) 0.3817(2) 0.99718(15) 0.0479(6) Uani 1 1 d . . . . .
C30 C 0.3844(3) 0.4428(2) 0.56146(15) 0.0443(6) Uani 1 1 d . . . . .
C7 C 0.6716(3) 0.3980(2) 0.82186(16) 0.0483(6) Uani 1 1 d . . . . .
C18 C 0.8003(3) -0.0838(2) 0.77147(16) 0.0488(6) Uani 1 1 d . . . . .
C21 C 0.1990(3) 0.0370(2) 0.74675(16) 0.0474(6) Uani 1 1 d . . . . .
C4 C 1.1924(3) 0.3623(2) 0.95730(17) 0.0503(6) Uani 1 1 d . . . . .
C28 C 0.4824(3) 0.3340(2) 0.46617(16) 0.0491(6) Uani 1 1 d . . . . .
C34 C 0.1937(3) 0.6657(2) 0.80635(15) 0.0517(7) Uani 1 1 d . . . . .
C8 C 0.5761(3) 0.4401(2) 0.86358(17) 0.0544(7) Uani 1 1 d . . . . .
C33 C 0.1437(3) 0.5627(2) 0.77956(15) 0.0503(6) Uani 1 1 d . . . . .
C29 C 0.4916(3) 0.3969(2) 0.53699(16) 0.0495(6) Uani 1 1 d . . . . .
C26 C 0.2612(3) 0.3667(2) 0.44786(15) 0.0481(6) Uani 1 1 d . . . . .
C5 C 1.1730(3) 0.3206(2) 0.88221(17) 0.0494(6) Uani 1 1 d . . . . .
C22 C 0.1829(3) -0.0104(2) 0.67254(16) 0.0489(6) Uani 1 1 d . . . . .
C36 C 0.1816(3) 0.6805(2) 0.68510(15) 0.0485(6) Uani 1 1 d . . . . .
C15 C 0.7435(3) -0.1648(3) 0.88475(19) 0.0580(7) Uani 1 1 d . . . . .
C27 C 0.3665(3) 0.3171(2) 0.42026(16) 0.0528(7) Uani 1 1 d . . . . .
C12 C 0.7125(3) 0.4454(2) 0.77002(16) 0.0530(7) Uani 1 1 d . . . . .
C16 C 0.8381(3) -0.2005(2) 0.84033(19) 0.0586(7) Uani 1 1 d . . . . .
C14 C 0.6799(3) -0.0863(2) 0.87141(18) 0.0532(7) Uani 1 1 d . . . . .
C11 C 0.6620(3) 0.5308(3) 0.75848(19) 0.0610(8) Uani 1 1 d . . . . .
C9 C 0.5207(3) 0.5238(3) 0.8528(2) 0.0630(9) Uani 1 1 d . . . . .
C17 C 0.8674(3) -0.1605(2) 0.78309(18) 0.0567(7) Uani 1 1 d . . . . .
C35 C 0.2138(3) 0.7259(2) 0.75901(17) 0.0545(7) Uani 1 1 d . . . . .
C10 C 0.5650(3) 0.5680(3) 0.8006(2) 0.0647(9) Uani 1 1 d . . . . .
C38 C 0.2496(3) 0.1660(3) 0.5598(2) 0.0613(8) Uani 1 1 d . . . . .
C43 C 0.2731(4) 0.2303(3) 0.6327(2) 0.0658(9) Uani 1 1 d . . . . .
H43 H 0.201074 0.254493 0.657934 0.079 Uiso 1 1 calc R U . . .
C39 C 0.3556(4) 0.1309(3) 0.52676(18) 0.0628(8) Uani 1 1 d . . . . .
H39 H 0.341606 0.085934 0.478142 0.075 Uiso 1 1 calc R U . . .
C42 C 0.3993(4) 0.2583(3) 0.66759(19) 0.0674(9) Uani 1 1 d . . . . .
H42 H 0.414285 0.301620 0.716714 0.081 Uiso 1 1 calc R U . . .
C41 C 0.5037(4) 0.2238(3) 0.6318(2) 0.0681(9) Uani 1 1 d . . . . .
H41 H 0.591153 0.245213 0.655719 0.082 Uiso 1 1 calc R U . . .
C40 C 0.4833(4) 0.1587(3) 0.5618(2) 0.0677(9) Uani 1 1 d . . . . .
H40 H 0.555592 0.133056 0.537576 0.081 Uiso 1 1 calc R U . . .
C37 C 0.1122(5) 0.1369(4) 0.5204(3) 0.1013(16) Uani 1 1 d . . . . .
H37A H 0.047458 0.154329 0.555914 0.152 Uiso 1 1 calc R U . . .
H37B H 0.095738 0.062488 0.495885 0.152 Uiso 1 1 calc R U . . .
H37C H 0.103710 0.174863 0.483701 0.152 Uiso 1 1 calc R U . . .
F17 F 0.1200(18) 0.5052(14) 0.8225(9) 0.087(5) Uani 0.5 1 d . . P A -1


_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
Al3 Al3 2.9448(15) 2_566 ?
Al3 N7 1.918(2) . ?
Al3 N7 1.920(2) 2_566 ?
Al3 C31 1.954(3) . ?
Al3 C25 1.983(3) . ?
Al2 Al1 2.9338(11) . ?
Al2 N4 1.915(2) . ?
Al2 N1 1.918(2) . ?
Al2 C1 1.957(3) . ?
Al2 C7 1.969(3) . ?
Al1 N4 1.917(2) . ?
Al1 N1 1.925(2) . ?
Al1 C19 1.953(3) . ?
Al1 C13 1.960(3) . ?
F1 C6 1.358(3) . ?
F5 C2 1.358(3) . ?
F006 C20 1.352(3) . ?
F15 C30 1.353(3) . ?
F008 C24 1.358(3) . ?
F4 C3 1.333(3) . ?
F00A C23 1.335(3) . ?
F00B C18 1.349(4) . ?
F16 C32 1.361(3) . ?
F14 C29 1.345(3) . ?
F00E C21 1.344(3) . ?
F00F C22 1.333(3) . ?
F13 C28 1.335(3) . ?
F10 C12 1.348(4) . ?
F6 C8 1.339(4) . ?
F11 C26 1.346(3) . ?
F2 C5 1.345(3) . ?
F12 C27 1.327(3) . ?
F3 C4 1.332(3) . ?
F18 C34 1.342(3) . ?
F20 C36 1.358(3) . ?
F00P C14 1.341(4) . ?
F21 C33 1.387(15) . ?
F00R C16 1.343(4) . ?
F19 C35 1.333(4) . ?
F00T C15 1.331(4) . ?
F00U C17 1.344(4) . ?
F9 C11 1.328(4) . ?
F7 C9 1.347(4) . ?
F8 C10 1.351(4) . ?
N7 N8 1.249(3) . ?
N8 N9 1.119(3) . ?
N4 N5 1.237(3) . ?
N2 N1 1.246(3) . ?
N2 N3 1.116(4) . ?
N5 N6 1.122(4) . ?
C1 C6 1.381(4) . ?
C1 C2 1.371(4) . ?
C6 C5 1.377(4) . ?
C31 C32 1.372(4) . ?
C31 C36 1.377(4) . ?
C23 C24 1.376(4) . ?
C23 C22 1.386(4) . ?
C24 C19 1.378(4) . ?
C19 C20 1.384(4) . ?
C13 C18 1.383(4) . ?
C13 C14 1.376(4) . ?
C20 C21 1.375(4) . ?
C2 C3 1.379(4) . ?
C25 C30 1.375(4) . ?
C25 C26 1.372(4) . ?
C32 C33 1.370(4) . ?
C3 C4 1.382(4) . ?
C30 C29 1.376(4) . ?
C7 C8 1.381(4) . ?
C7 C12 1.375(5) . ?
C18 C17 1.379(4) . ?
C21 C22 1.372(4) . ?
C4 C5 1.376(4) . ?
C28 C29 1.375(4) . ?
C28 C27 1.382(4) . ?
C34 C33 1.372(4) . ?
C34 C35 1.379(4) . ?
C8 C9 1.392(5) . ?
C33 F17 1.289(17) . ?
C26 C27 1.399(4) . ?
C36 C35 1.372(4) . ?
C15 C16 1.374(5) . ?
C15 C14 1.390(5) . ?
C12 C11 1.393(4) . ?
C16 C17 1.375(5) . ?
C11 C10 1.375(5) . ?
C9 C10 1.366(6) . ?
C38 C43 1.411(5) . ?
C38 C39 1.363(5) . ?
C38 C37 1.503(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.372(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.368(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.369(5) . ?
C40 H40 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
N7 Al3 Al3 39.85(6) 2_566 2_566 ?
N7 Al3 Al3 39.90(7) . 2_566 ?
N7 Al3 N7 79.76(10) . 2_566 ?
N7 Al3 C31 116.55(11) . . ?
N7 Al3 C31 113.12(11) 2_566 . ?
N7 Al3 C25 115.34(11) 2_566 . ?
N7 Al3 C25 113.17(11) . . ?
C31 Al3 Al3 123.17(9) . 2_566 ?
C31 Al3 C25 114.47(11) . . ?
C25 Al3 Al3 122.35(9) . 2_566 ?
N4 Al2 Al1 40.07(7) . . ?
N4 Al2 N1 80.40(10) . . ?
N4 Al2 C1 112.96(11) . . ?
N4 Al2 C7 114.14(12) . . ?
N1 Al2 Al1 40.32(7) . . ?
N1 Al2 C1 111.33(11) . . ?
N1 Al2 C7 115.79(11) . . ?
C1 Al2 Al1 119.65(8) . . ?
C1 Al2 C7 116.90(11) . . ?
C7 Al2 Al1 123.45(8) . . ?
N4 Al1 Al2 40.00(7) . . ?
N4 Al1 N1 80.15(10) . . ?
N4 Al1 C19 112.32(11) . . ?
N4 Al1 C13 114.48(12) . . ?
N1 Al1 Al2 40.15(7) . . ?
N1 Al1 C19 112.37(11) . . ?
N1 Al1 C13 111.80(11) . . ?
C19 Al1 Al2 119.71(8) . . ?
C19 Al1 C13 119.28(12) . . ?
C13 Al1 Al2 120.97(9) . . ?
Al3 N7 Al3 100.25(10) . 2_566 ?
N8 N7 Al3 129.29(17) . 2_566 ?
N8 N7 Al3 130.27(18) . . ?
N9 N8 N7 179.3(3) . . ?
Al2 N4 Al1 99.92(11) . . ?
N5 N4 Al2 130.6(2) . . ?
N5 N4 Al1 129.4(2) . . ?
N3 N2 N1 178.9(3) . . ?
Al2 N1 Al1 99.53(10) . . ?
N2 N1 Al2 130.78(19) . . ?
N2 N1 Al1 129.48(19) . . ?
N6 N5 N4 179.7(4) . . ?
C6 C1 Al2 124.2(2) . . ?
C2 C1 Al2 120.1(2) . . ?
C2 C1 C6 115.7(2) . . ?
F1 C6 C1 119.3(2) . . ?
F1 C6 C5 117.6(2) . . ?
C5 C6 C1 123.1(3) . . ?
C32 C31 Al3 118.8(2) . . ?
C32 C31 C36 115.4(2) . . ?
C36 C31 Al3 125.2(2) . . ?
F00A C23 C24 122.0(3) . . ?
F00A C23 C22 119.5(3) . . ?
C24 C23 C22 118.4(3) . . ?
F008 C24 C23 118.1(2) . . ?
F008 C24 C19 118.1(2) . . ?
C23 C24 C19 123.7(3) . . ?
C24 C19 Al1 119.5(2) . . ?
C24 C19 C20 115.3(2) . . ?
C20 C19 Al1 125.2(2) . . ?
C18 C13 Al1 121.8(2) . . ?
C14 C13 Al1 122.6(2) . . ?
C14 C13 C18 115.6(3) . . ?
F006 C20 C19 119.0(2) . . ?
F006 C20 C21 117.7(2) . . ?
C21 C20 C19 123.3(3) . . ?
F5 C2 C1 118.0(2) . . ?
F5 C2 C3 118.3(2) . . ?
C1 C2 C3 123.7(3) . . ?
C30 C25 Al3 123.5(2) . . ?
C26 C25 Al3 120.4(2) . . ?
C26 C25 C30 116.1(3) . . ?
F16 C32 C31 118.1(2) . . ?
F16 C32 C33 118.0(2) . . ?
C33 C32 C31 123.8(3) . . ?
F4 C3 C2 121.6(3) . . ?
F4 C3 C4 120.1(3) . . ?
C2 C3 C4 118.3(3) . . ?
F15 C30 C25 120.6(2) . . ?
F15 C30 C29 116.2(2) . . ?
C25 C30 C29 123.2(3) . . ?
C8 C7 Al2 122.5(2) . . ?
C12 C7 Al2 121.1(2) . . ?
C12 C7 C8 116.3(3) . . ?
F00B C18 C13 119.3(3) . . ?
F00B C18 C17 117.2(3) . . ?
C17 C18 C13 123.5(3) . . ?
F00E C21 C20 121.1(3) . . ?
F00E C21 C22 119.8(2) . . ?
C22 C21 C20 119.1(3) . . ?
F3 C4 C3 119.5(3) . . ?
F3 C4 C5 120.3(3) . . ?
C5 C4 C3 120.2(3) . . ?
F13 C28 C29 119.7(3) . . ?
F13 C28 C27 120.0(3) . . ?
C29 C28 C27 120.2(3) . . ?
F18 C34 C33 120.0(3) . . ?
F18 C34 C35 119.7(3) . . ?
C33 C34 C35 120.4(3) . . ?
F6 C8 C7 119.5(3) . . ?
F6 C8 C9 118.1(3) . . ?
C7 C8 C9 122.4(3) . . ?
C32 C33 F21 123.4(7) . . ?
C32 C33 C34 118.5(3) . . ?
C34 C33 F21 118.1(7) . . ?
F17 C33 F21 5.2(15) . . ?
F17 C33 C32 119.6(9) . . ?
F17 C33 C34 121.8(9) . . ?
F14 C29 C30 121.8(3) . . ?
F14 C29 C28 119.0(3) . . ?
C28 C29 C30 119.2(3) . . ?
F11 C26 C25 119.9(3) . . ?
F11 C26 C27 116.9(2) . . ?
C25 C26 C27 123.2(3) . . ?
F2 C5 C6 120.9(3) . . ?
F2 C5 C4 120.1(2) . . ?
C4 C5 C6 119.0(3) . . ?
F00F C22 C23 119.5(3) . . ?
F00F C22 C21 120.3(3) . . ?
C21 C22 C23 120.1(2) . . ?
F20 C36 C31 118.9(2) . . ?
F20 C36 C35 117.6(3) . . ?
C35 C36 C31 123.4(3) . . ?
F00T C15 C16 119.6(3) . . ?
F00T C15 C14 121.8(3) . . ?
C16 C15 C14 118.6(3) . . ?
F12 C27 C28 120.2(3) . . ?
F12 C27 C26 121.8(3) . . ?
C28 C27 C26 118.0(3) . . ?
F10 C12 C7 118.9(3) . . ?
F10 C12 C11 117.8(3) . . ?
C7 C12 C11 123.3(3) . . ?
F00R C16 C15 120.1(3) . . ?
F00R C16 C17 119.4(3) . . ?
C15 C16 C17 120.5(3) . . ?
F00P C14 C13 118.5(3) . . ?
F00P C14 C15 118.4(3) . . ?
C13 C14 C15 123.1(3) . . ?
F9 C11 C12 121.5(3) . . ?
F9 C11 C10 120.6(3) . . ?
C10 C11 C12 117.9(3) . . ?
F7 C9 C8 120.2(4) . . ?
F7 C9 C10 120.9(3) . . ?
C10 C9 C8 118.9(3) . . ?
F00U C17 C18 121.1(3) . . ?
F00U C17 C16 120.3(3) . . ?
C16 C17 C18 118.6(3) . . ?
F19 C35 C34 120.0(3) . . ?
F19 C35 C36 121.5(3) . . ?
C36 C35 C34 118.5(3) . . ?
F8 C10 C11 119.3(4) . . ?
F8 C10 C9 119.5(3) . . ?
C9 C10 C11 121.2(3) . . ?
C43 C38 C37 121.0(4) . . ?
C39 C38 C43 117.5(3) . . ?
C39 C38 C37 121.4(4) . . ?
C38 C43 H43 119.7 . . ?
C42 C43 C38 120.5(3) . . ?
C42 C43 H43 119.7 . . ?
C38 C39 H39 118.9 . . ?
C38 C39 C40 122.2(3) . . ?
C40 C39 H39 118.9 . . ?
C43 C42 H42 119.9 . . ?
C41 C42 C43 120.2(3) . . ?
C41 C42 H42 119.9 . . ?
C42 C41 H41 119.7 . . ?
C42 C41 C40 120.6(3) . . ?
C40 C41 H41 119.7 . . ?
C39 C40 H40 120.5 . . ?
C41 C40 C39 119.0(3) . . ?
C41 C40 H40 120.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
Al3 C31 C32 F16 -7.0(3) . . . . ?
Al3 C31 C32 C33 170.6(2) . . . . ?
Al3 C31 C36 F20 11.2(4) . . . . ?
Al3 C31 C36 C35 -168.5(2) . . . . ?
Al3 C25 C30 F15 1.8(4) . . . . ?
Al3 C25 C30 C29 -176.0(2) . . . . ?
Al3 C25 C26 F11 -3.0(4) . . . . ?
Al3 C25 C26 C27 176.8(2) . . . . ?
Al2 C1 C6 F1 1.5(4) . . . . ?
Al2 C1 C6 C5 -179.6(2) . . . . ?
Al2 C1 C2 F5 -0.3(3) . . . . ?
Al2 C1 C2 C3 179.8(2) . . . . ?
Al2 C7 C8 F6 -0.4(4) . . . . ?
Al2 C7 C8 C9 178.4(2) . . . . ?
Al2 C7 C12 F10 2.7(4) . . . . ?
Al2 C7 C12 C11 -176.9(2) . . . . ?
Al1 C19 C20 F006 -3.1(4) . . . . ?
Al1 C19 C20 C21 178.4(2) . . . . ?
Al1 C13 C18 F00B -2.6(4) . . . . ?
Al1 C13 C18 C17 178.4(2) . . . . ?
Al1 C13 C14 F00P 0.3(4) . . . . ?
Al1 C13 C14 C15 -179.4(2) . . . . ?
F1 C6 C5 F2 -0.3(4) . . . . ?
F1 C6 C5 C4 178.4(2) . . . . ?
F5 C2 C3 F4 -0.8(4) . . . . ?
F5 C2 C3 C4 -179.9(2) . . . . ?
F006 C20 C21 F00E 1.2(4) . . . . ?
F006 C20 C21 C22 -179.1(3) . . . . ?
F15 C30 C29 F14 -0.2(4) . . . . ?
F15 C30 C29 C28 -179.0(2) . . . . ?
F008 C24 C19 Al1 1.4(3) . . . . ?
F008 C24 C19 C20 -180.0(2) . . . . ?
F4 C3 C4 F3 1.1(4) . . . . ?
F4 C3 C4 C5 -178.2(3) . . . . ?
F00A C23 C24 F008 0.7(4) . . . . ?
F00A C23 C24 C19 -179.1(2) . . . . ?
F00A C23 C22 F00F -0.7(4) . . . . ?
F00A C23 C22 C21 178.4(3) . . . . ?
F00B C18 C17 F00U 1.9(4) . . . . ?
F00B C18 C17 C16 -177.9(3) . . . . ?
F16 C32 C33 F21 -0.1(7) . . . . ?
F16 C32 C33 C34 177.0(3) . . . . ?
F16 C32 C33 F17 -4.3(9) . . . . ?
F00E C21 C22 F00F 0.3(4) . . . . ?
F00E C21 C22 C23 -178.8(3) . . . . ?
F13 C28 C29 F14 0.2(4) . . . . ?
F13 C28 C29 C30 179.0(3) . . . . ?
F13 C28 C27 F12 1.7(5) . . . . ?
F13 C28 C27 C26 -178.4(3) . . . . ?
F10 C12 C11 F9 -2.1(4) . . . . ?
F10 C12 C11 C10 179.4(3) . . . . ?
F6 C8 C9 F7 -2.2(4) . . . . ?
F6 C8 C9 C10 176.8(3) . . . . ?
F11 C26 C27 F12 -0.6(4) . . . . ?
F11 C26 C27 C28 179.5(3) . . . . ?
F3 C4 C5 F2 -1.3(4) . . . . ?
F3 C4 C5 C6 180.0(3) . . . . ?
F18 C34 C33 F21 -2.2(6) . . . . ?
F18 C34 C33 C32 -179.4(3) . . . . ?
F18 C34 C33 F17 2.0(10) . . . . ?
F18 C34 C35 F19 -0.9(5) . . . . ?
F18 C34 C35 C36 -179.3(3) . . . . ?
F20 C36 C35 F19 -0.3(4) . . . . ?
F20 C36 C35 C34 178.0(3) . . . . ?
F00R C16 C17 F00U -0.4(5) . . . . ?
F00R C16 C17 C18 179.4(3) . . . . ?
F00T C15 C16 F00R -0.3(5) . . . . ?
F00T C15 C16 C17 178.9(3) . . . . ?
F00T C15 C14 F00P 1.2(5) . . . . ?
F00T C15 C14 C13 -179.2(3) . . . . ?
F9 C11 C10 F8 2.0(4) . . . . ?
F9 C11 C10 C9 -177.6(3) . . . . ?
F7 C9 C10 F8 -0.2(5) . . . . ?
F7 C9 C10 C11 179.5(3) . . . . ?
C1 C6 C5 F2 -179.1(3) . . . . ?
C1 C6 C5 C4 -0.4(4) . . . . ?
C1 C2 C3 F4 179.1(2) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C6 C1 C2 F5 178.8(2) . . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
C31 C32 C33 F21 -177.7(6) . . . . ?
C31 C32 C33 C34 -0.7(4) . . . . ?
C31 C32 C33 F17 178.0(9) . . . . ?
C31 C36 C35 F19 179.5(3) . . . . ?
C31 C36 C35 C34 -2.2(5) . . . . ?
C23 C24 C19 Al1 -178.8(2) . . . . ?
C23 C24 C19 C20 -0.2(4) . . . . ?
C24 C23 C22 F00F 179.2(3) . . . . ?
C24 C23 C22 C21 -1.8(4) . . . . ?
C24 C19 C20 F006 178.4(2) . . . . ?
C24 C19 C20 C21 -0.1(4) . . . . ?
C19 C20 C21 F00E 179.7(3) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C13 C18 C17 F00U -179.1(3) . . . . ?
C13 C18 C17 C16 1.1(5) . . . . ?
C20 C21 C22 F00F -179.4(3) . . . . ?
C20 C21 C22 C23 1.5(4) . . . . ?
C2 C1 C6 F1 -177.6(2) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
C2 C3 C4 F3 -179.8(2) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C25 C30 C29 F14 177.7(3) . . . . ?
C25 C30 C29 C28 -1.1(4) . . . . ?
C25 C26 C27 F12 179.6(3) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C32 C31 C36 F20 -177.9(2) . . . . ?
C32 C31 C36 C35 2.3(4) . . . . ?
C3 C4 C5 F2 178.0(3) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C30 C25 C26 F11 179.4(2) . . . . ?
C30 C25 C26 C27 -0.8(4) . . . . ?
C7 C8 C9 F7 179.1(3) . . . . ?
C7 C8 C9 C10 -1.9(4) . . . . ?
C7 C12 C11 F9 177.5(3) . . . . ?
C7 C12 C11 C10 -1.0(4) . . . . ?
C18 C13 C14 F00P -180.0(3) . . . . ?
C18 C13 C14 C15 0.4(4) . . . . ?
C8 C7 C12 F10 179.2(2) . . . . ?
C8 C7 C12 C11 -0.4(4) . . . . ?
C8 C9 C10 F8 -179.1(3) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C33 C34 C35 F19 178.9(3) . . . . ?
C33 C34 C35 C36 0.6(5) . . . . ?
C29 C28 C27 F12 -179.1(3) . . . . ?
C29 C28 C27 C26 0.8(5) . . . . ?
C26 C25 C30 F15 179.4(2) . . . . ?
C26 C25 C30 C29 1.5(4) . . . . ?
C22 C23 C24 F008 -179.1(2) . . . . ?
C22 C23 C24 C19 1.1(4) . . . . ?
C36 C31 C32 F16 -178.5(2) . . . . ?
C36 C31 C32 C33 -0.8(4) . . . . ?
C15 C16 C17 F00U -179.6(3) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C27 C28 C29 F14 -179.0(3) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C12 C7 C8 F6 -176.9(2) . . . . ?
C12 C7 C8 C9 1.9(4) . . . . ?
C12 C11 C10 F8 -179.5(3) . . . . ?
C12 C11 C10 C9 0.9(5) . . . . ?
C16 C15 C14 F00P -178.8(3) . . . . ?
C16 C15 C14 C13 0.8(5) . . . . ?
C14 C13 C18 F00B 177.6(3) . . . . ?
C14 C13 C18 C17 -1.4(4) . . . . ?
C14 C15 C16 F00R 179.7(3) . . . . ?
C14 C15 C16 C17 -1.2(5) . . . . ?
C35 C34 C33 F21 178.0(6) . . . . ?
C35 C34 C33 C32 0.8(4) . . . . ?
C35 C34 C33 F17 -177.9(9) . . . . ?
C38 C43 C42 C41 0.0(5) . . . . ?
C38 C39 C40 C41 -0.2(5) . . . . ?
C43 C38 C39 C40 -1.8(5) . . . . ?
C43 C42 C41 C40 -2.0(5) . . . . ?
C39 C38 C43 C42 1.9(5) . . . . ?
C42 C41 C40 C39 2.1(5) . . . . ?
C37 C38 C43 C42 -178.6(3) . . . . ?
C37 C38 C39 C40 178.7(3) . . . . ?

_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 0.000 0.000 0.000 164.2 49.2 ?

_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'
_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_333
_database_code_depnum_ccdc_archive 'CCDC 2329987'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2023-12-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al4 C36 F30 N18'
_chemical_formula_sum            'C36 Al4 F30 N18'
_chemical_formula_weight         1362.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.9325(12)
_cell_length_b                   15.4312(11)
_cell_length_c                   18.9284(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.544(4)
_cell_angle_gamma                90
_cell_volume                     4890.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      74.34
_cell_measurement_theta_min      3.90
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.467
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2656
_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  0.0583
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32773
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.733
_diffrn_reflns_theta_min         3.895
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_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                3830
_reflns_number_total             4980
_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         0.382
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4980
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.071
_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)+(0.0517P)²+3.6504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1193
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.500000 0.35024(6) 0.250000 0.0376(2) Uani 1 2 d S T P . .
Al2 Al 0.500000 0.15459(6) 0.250000 0.0435(2) Uani 1 2 d S T P . .
Al3 Al 0.64107(4) 0.43805(4) 0.33685(4) 0.04177(17) Uani 1 1 d . . . . .
F1 F 0.59838(10) 0.46566(10) 0.48794(8) 0.0605(4) Uani 1 1 d . . . . .
F15 F 0.31426(9) 0.13732(11) 0.18448(10) 0.0668(4) Uani 1 1 d . . . . .
F5 F 0.66306(11) 0.63503(11) 0.29809(9) 0.0708(5) Uani 1 1 d . . . . .
F10 F 0.72132(10) 0.28189(13) 0.42856(9) 0.0731(5) Uani 1 1 d . . . . .
F2 F 0.59752(13) 0.60941(12) 0.56952(10) 0.0789(5) Uani 1 1 d . . . . .
F6 F 0.77489(10) 0.47069(12) 0.24709(11) 0.0799(6) Uani 1 1 d . . . . .
F11 F 0.56548(10) 0.03224(12) 0.14789(11) 0.0770(5) Uani 1 1 d . . . . .
F8 F 0.95789(10) 0.25260(12) 0.32912(13) 0.0861(6) Uani 1 1 d . . . . .
F9 F 0.86032(12) 0.19854(13) 0.42239(11) 0.0832(6) Uani 1 1 d . . . . .
F7 F 0.91444(11) 0.38873(13) 0.24078(13) 0.0887(6) Uani 1 1 d . . . . .
F4 F 0.65819(12) 0.77962(11) 0.37859(12) 0.0839(6) Uani 1 1 d . . . . .
N4 N 0.58448(10) 0.43837(12) 0.24197(10) 0.0422(4) Uani 1 1 d . . . . .
N7 N 0.43804(10) 0.24847(12) 0.27693(11) 0.0430(4) Uani 1 1 d . . . . .
F3 F 0.62819(15) 0.76537(12) 0.51533(12) 0.0938(7) Uani 1 1 d . . . . .
F12 F 0.49341(14) -0.07400(13) 0.04337(11) 0.0926(6) Uani 1 1 d . . . . .
N1 N 0.55812(11) 0.35968(13) 0.34902(10) 0.0434(4) Uani 1 1 d . . . . .
N5 N 0.58145(11) 0.49596(14) 0.19553(11) 0.0476(5) Uani 1 1 d . . . . .
N2 N 0.55081(12) 0.30969(14) 0.39931(12) 0.0502(5) Uani 1 1 d . . . . .
N8 N 0.37221(12) 0.24935(13) 0.29874(12) 0.0499(5) Uani 1 1 d . . . . .
F14 F 0.24377(11) 0.03773(15) 0.07749(14) 0.1028(8) Uani 1 1 d . . . . .
F13 F 0.33132(15) -0.06549(14) 0.00484(13) 0.1056(8) Uani 1 1 d . . . . .
C1 C 0.63328(13) 0.54555(16) 0.39064(14) 0.0463(5) Uani 1 1 d . . . . .
N3 N 0.54201(16) 0.26411(18) 0.44322(13) 0.0699(7) Uani 1 1 d . . . . .
C13 C 0.44275(14) 0.08791(16) 0.17007(14) 0.0477(5) Uani 1 1 d . . . . .
N9 N 0.31314(14) 0.25118(17) 0.31795(16) 0.0719(7) Uani 1 1 d . . . . .
N6 N 0.57727(17) 0.54705(17) 0.15332(14) 0.0697(7) Uani 1 1 d . . . . .
C7 C 0.74452(13) 0.37982(16) 0.33858(14) 0.0467(5) Uani 1 1 d . . . . .
C2 C 0.61521(14) 0.54281(16) 0.45988(14) 0.0487(5) Uani 1 1 d . . . . .
C6 C 0.64713(14) 0.62724(18) 0.36591(15) 0.0524(6) Uani 1 1 d . . . . .
C8 C 0.76919(14) 0.31065(18) 0.38154(14) 0.0519(6) Uani 1 1 d . . . . .
C18 C 0.36133(15) 0.08711(17) 0.14963(15) 0.0528(6) Uani 1 1 d . . . . .
C12 C 0.79539(14) 0.40320(18) 0.29159(16) 0.0549(6) Uani 1 1 d . . . . .
C3 C 0.61392(17) 0.61489(18) 0.50213(15) 0.0575(6) Uani 1 1 d . . . . .
C14 C 0.48484(16) 0.03314(17) 0.13159(16) 0.0559(6) Uani 1 1 d . . . . .
C9 C 0.83977(16) 0.26649(18) 0.37970(16) 0.0588(7) Uani 1 1 d . . . . .
C5 C 0.64526(16) 0.70142(17) 0.40561(17) 0.0595(7) Uani 1 1 d . . . . .
C10 C 0.88875(14) 0.29352(19) 0.33174(18) 0.0608(7) Uani 1 1 d . . . . .
C11 C 0.86677(15) 0.3619(2) 0.28748(18) 0.0614(7) Uani 1 1 d . . . . .
C4 C 0.62894(18) 0.69452(18) 0.47451(18) 0.0638(7) Uani 1 1 d . . . . .
C17 C 0.32335(18) 0.0365(2) 0.09483(18) 0.0684(8) Uani 1 1 d . . . . .
C15 C 0.4490(2) -0.02013(19) 0.07732(17) 0.0667(8) Uani 1 1 d . . . . .
C16 C 0.3678(2) -0.0164(2) 0.05861(17) 0.0721(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N4 1.9959(19) 2_655 ?
Al1 N4 1.9959(19) . ?
Al1 N7 1.996(2) . ?
Al1 N7 1.996(2) 2_655 ?
Al1 N1 1.9887(19) . ?
Al1 N1 1.9887(19) 2_655 ?
Al2 N7 1.902(2) 2_655 ?
Al2 N7 1.902(2) . ?
Al2 C13 1.963(3) 2_655 ?
Al2 C13 1.963(3) . ?
Al3 N4 1.906(2) . ?
Al3 N1 1.8933(19) . ?
Al3 C1 1.961(3) . ?
Al3 C7 1.965(2) . ?
F1 C2 1.351(3) . ?
F15 C18 1.352(3) . ?
F5 C6 1.356(3) . ?
F10 C8 1.364(3) . ?
F2 C3 1.348(3) . ?
F6 C12 1.352(3) . ?
F11 C14 1.355(3) . ?
F8 C10 1.338(3) . ?
F9 C9 1.338(3) . ?
F7 C11 1.348(3) . ?
F4 C5 1.341(3) . ?
N4 N5 1.246(3) . ?
N7 N8 1.245(3) . ?
F3 C4 1.340(3) . ?
F12 C15 1.346(3) . ?
N1 N2 1.246(3) . ?
N5 N6 1.117(3) . ?
N2 N3 1.116(3) . ?
N8 N9 1.114(3) . ?
F14 C17 1.339(3) . ?
F13 C16 1.343(3) . ?
C1 C2 1.390(4) . ?
C1 C6 1.377(3) . ?
C13 C18 1.375(3) . ?
C13 C14 1.381(4) . ?
C7 C8 1.369(4) . ?
C7 C12 1.375(4) . ?
C2 C3 1.372(4) . ?
C6 C5 1.372(4) . ?
C8 C9 1.381(4) . ?
C18 C17 1.379(4) . ?
C12 C11 1.379(4) . ?
C3 C4 1.374(4) . ?
C14 C15 1.383(4) . ?
C9 C10 1.382(4) . ?
C5 C4 1.377(4) . ?
C10 C11 1.364(4) . ?
C17 C16 1.363(4) . ?
C15 C16 1.370(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Al1 N4 94.09(12) 2_655 . ?
N4 Al1 N7 96.13(8) . 2_655 ?
N4 Al1 N7 164.85(8) . . ?
N4 Al1 N7 164.85(8) 2_655 2_655 ?
N4 Al1 N7 96.13(8) 2_655 . ?
N7 Al1 N7 76.26(11) . 2_655 ?
N1 Al1 N4 97.94(8) 2_655 . ?
N1 Al1 N4 97.95(8) . 2_655 ?
N1 Al1 N4 76.23(8) . . ?
N1 Al1 N4 76.23(8) 2_655 2_655 ?
N1 Al1 N7 91.27(8) 2_655 2_655 ?
N1 Al1 N7 91.28(8) . . ?
N1 Al1 N7 95.34(8) 2_655 . ?
N1 Al1 N7 95.34(8) . 2_655 ?
N1 Al1 N1 171.59(12) . 2_655 ?
N7 Al2 N7 80.78(11) 2_655 . ?
N7 Al2 C13 114.94(9) . 2_655 ?
N7 Al2 C13 112.14(9) . . ?
N7 Al2 C13 114.94(9) 2_655 . ?
N7 Al2 C13 112.14(9) 2_655 2_655 ?
C13 Al2 C13 116.77(15) 2_655 . ?
N4 Al3 C1 115.08(10) . . ?
N4 Al3 C7 109.83(10) . . ?
N1 Al3 N4 80.69(8) . . ?
N1 Al3 C1 111.64(10) . . ?
N1 Al3 C7 112.43(10) . . ?
C1 Al3 C7 120.45(10) . . ?
Al3 N4 Al1 101.08(9) . . ?
N5 N4 Al1 125.80(15) . . ?
N5 N4 Al3 128.99(16) . . ?
Al2 N7 Al1 101.48(8) . . ?
N8 N7 Al1 127.33(16) . . ?
N8 N7 Al2 130.83(16) . . ?
Al3 N1 Al1 101.79(9) . . ?
N2 N1 Al1 125.69(16) . . ?
N2 N1 Al3 130.42(16) . . ?
N6 N5 N4 178.6(3) . . ?
N3 N2 N1 177.8(3) . . ?
N9 N8 N7 179.1(3) . . ?
C2 C1 Al3 120.33(18) . . ?
C6 C1 Al3 124.7(2) . . ?
C6 C1 C2 114.9(2) . . ?
C18 C13 Al2 125.53(19) . . ?
C18 C13 C14 114.9(2) . . ?
C14 C13 Al2 119.54(19) . . ?
C8 C7 Al3 123.99(19) . . ?
C8 C7 C12 115.1(2) . . ?
C12 C7 Al3 120.79(19) . . ?
F1 C2 C1 119.1(2) . . ?
F1 C2 C3 117.6(2) . . ?
C3 C2 C1 123.3(2) . . ?
F5 C6 C1 118.1(2) . . ?
F5 C6 C5 117.9(2) . . ?
C5 C6 C1 124.0(3) . . ?
F10 C8 C7 118.9(2) . . ?
F10 C8 C9 117.2(2) . . ?
C7 C8 C9 124.0(3) . . ?
F15 C18 C13 119.8(2) . . ?
F15 C18 C17 116.7(2) . . ?
C13 C18 C17 123.6(3) . . ?
F6 C12 C7 118.5(2) . . ?
F6 C12 C11 117.9(2) . . ?
C7 C12 C11 123.6(3) . . ?
F2 C3 C2 121.6(2) . . ?
F2 C3 C4 119.5(3) . . ?
C2 C3 C4 118.9(3) . . ?
F11 C14 C13 117.9(3) . . ?
F11 C14 C15 118.6(2) . . ?
C13 C14 C15 123.5(3) . . ?
F9 C9 C8 121.3(3) . . ?
F9 C9 C10 120.4(2) . . ?
C8 C9 C10 118.3(3) . . ?
F4 C5 C6 121.6(3) . . ?
F4 C5 C4 119.9(3) . . ?
C6 C5 C4 118.6(2) . . ?
F8 C10 C9 119.7(3) . . ?
F8 C10 C11 120.2(3) . . ?
C11 C10 C9 120.1(2) . . ?
F7 C11 C12 120.7(3) . . ?
F7 C11 C10 120.4(2) . . ?
C10 C11 C12 119.0(3) . . ?
F3 C4 C3 119.5(3) . . ?
F3 C4 C5 120.2(3) . . ?
C3 C4 C5 120.3(3) . . ?
F14 C17 C18 121.1(3) . . ?
F14 C17 C16 119.7(3) . . ?
C16 C17 C18 119.2(3) . . ?
F12 C15 C14 120.5(3) . . ?
F12 C15 C16 120.8(3) . . ?
C16 C15 C14 118.7(3) . . ?
F13 C16 C17 119.6(3) . . ?
F13 C16 C15 120.2(3) . . ?
C17 C16 C15 120.2(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
Al2 C13 C18 F15 2.1(4) . . . . ?
Al2 C13 C18 C17 -177.3(2) . . . . ?
Al2 C13 C14 F11 -4.4(3) . . . . ?
Al2 C13 C14 C15 176.0(2) . . . . ?
Al3 C1 C2 F1 -4.0(3) . . . . ?
Al3 C1 C2 C3 175.6(2) . . . . ?
Al3 C1 C6 F5 3.8(3) . . . . ?
Al3 C1 C6 C5 -176.6(2) . . . . ?
Al3 C7 C8 F10 -3.0(4) . . . . ?
Al3 C7 C8 C9 176.0(2) . . . . ?
Al3 C7 C12 F6 4.0(4) . . . . ?
Al3 C7 C12 C11 -176.4(2) . . . . ?
F1 C2 C3 F2 0.8(4) . . . . ?
F1 C2 C3 C4 -178.5(2) . . . . ?
F15 C18 C17 F14 0.1(5) . . . . ?
F15 C18 C17 C16 -179.0(3) . . . . ?
F5 C6 C5 F4 0.4(4) . . . . ?
F5 C6 C5 C4 179.8(3) . . . . ?
F10 C8 C9 F9 -0.2(4) . . . . ?
F10 C8 C9 C10 179.0(2) . . . . ?
F2 C3 C4 F3 1.0(4) . . . . ?
F2 C3 C4 C5 -179.6(3) . . . . ?
F6 C12 C11 F7 0.4(4) . . . . ?
F6 C12 C11 C10 -179.9(3) . . . . ?
F11 C14 C15 F12 2.4(4) . . . . ?
F11 C14 C15 C16 -177.1(3) . . . . ?
F8 C10 C11 F7 0.0(4) . . . . ?
F8 C10 C11 C12 -179.6(3) . . . . ?
F9 C9 C10 F8 -1.4(4) . . . . ?
F9 C9 C10 C11 178.8(3) . . . . ?
F4 C5 C4 F3 -1.9(5) . . . . ?
F4 C5 C4 C3 178.6(3) . . . . ?
N4 Al3 N1 Al1 3.67(9) . . . . ?
N4 Al3 N1 N2 167.5(2) . . . . ?
F12 C15 C16 F13 -1.4(5) . . . . ?
F12 C15 C16 C17 178.0(3) . . . . ?
F14 C17 C16 F13 1.4(5) . . . . ?
F14 C17 C16 C15 -178.0(3) . . . . ?
C1 Al3 N1 Al1 117.06(10) . . . . ?
C1 Al3 N1 N2 -79.1(2) . . . . ?
C1 C2 C3 F2 -178.8(2) . . . . ?
C1 C2 C3 C4 1.9(4) . . . . ?
C1 C6 C5 F4 -179.1(2) . . . . ?
C1 C6 C5 C4 0.3(4) . . . . ?
C13 C18 C17 F14 179.5(3) . . . . ?
C13 C18 C17 C16 0.5(5) . . . . ?
C13 C14 C15 F12 -177.9(3) . . . . ?
C13 C14 C15 C16 2.5(5) . . . . ?
C7 Al3 N1 Al1 -104.03(11) . . . . ?
C7 Al3 N1 N2 59.8(3) . . . . ?
C7 C8 C9 F9 -179.1(2) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C7 C12 C11 F7 -179.2(3) . . . . ?
C7 C12 C11 C10 0.5(5) . . . . ?
C2 C1 C6 F5 -178.3(2) . . . . ?
C2 C1 C6 C5 1.2(4) . . . . ?
C2 C3 C4 F3 -179.7(3) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C6 C1 C2 F1 178.1(2) . . . . ?
C6 C1 C2 C3 -2.3(4) . . . . ?
C6 C5 C4 F3 178.7(3) . . . . ?
C6 C5 C4 C3 -0.8(5) . . . . ?
C8 C7 C12 F6 179.6(2) . . . . ?
C8 C7 C12 C11 -0.8(4) . . . . ?
C8 C9 C10 F8 179.4(3) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C18 C13 C14 F11 178.5(2) . . . . ?
C18 C13 C14 C15 -1.1(4) . . . . ?
C18 C17 C16 F13 -179.6(3) . . . . ?
C18 C17 C16 C15 1.0(5) . . . . ?
C12 C7 C8 F10 -178.5(2) . . . . ?
C12 C7 C8 C9 0.5(4) . . . . ?
C14 C13 C18 F15 179.0(2) . . . . ?
C14 C13 C18 C17 -0.4(4) . . . . ?
C14 C15 C16 F13 178.2(3) . . . . ?
C14 C15 C16 C17 -2.4(5) . . . . ?
C9 C10 C11 F7 179.8(3) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_667
_database_code_depnum_ccdc_archive 'CCDC 2329992'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2023-12-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H22 Al2 F20 N6 O2 P2'
_chemical_formula_sum            'C48 H22 Al2 F20 N6 O2 P2'
_chemical_formula_weight         1210.61
_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'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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                   10.9682(6)
_cell_length_b                   17.7358(10)
_cell_length_c                   14.8935(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.531(4)
_cell_angle_gamma                90
_cell_volume                     2762.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3900
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      63.08
_cell_measurement_theta_min      4.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.037
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_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  0.0997
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.996
_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       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            47777
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.945
_diffrn_reflns_theta_max         66.945
_diffrn_reflns_theta_min         4.227
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3284
_reflns_number_total             4894
_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    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4894
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.027
_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)+(0.0601P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1214
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C15(H15), C18(H18), C20(H20), C23(H23), C22(H22), C21(H21),
 C17(H17), C14(H14), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
P1 P 0.23295(7) 0.40955(4) 0.24357(5) 0.05304(19) Uani 1 1 d . . . . .
Al1 Al 0.38437(7) 0.43805(4) 0.46303(5) 0.04480(19) Uani 1 1 d . . . . .
F1 F 0.16322(15) 0.55544(9) 0.44572(11) 0.0642(4) Uani 1 1 d . . . . .
F5 F 0.37113(17) 0.36417(10) 0.65525(12) 0.0739(5) Uani 1 1 d . . . . .
O1 O 0.25933(17) 0.43096(10) 0.34611(12) 0.0546(4) Uani 1 1 d . . . . .
F6 F 0.25444(17) 0.28285(10) 0.48150(13) 0.0780(5) Uani 1 1 d . . . . .
F10 F 0.63514(17) 0.36497(11) 0.42867(15) 0.0855(6) Uani 1 1 d . . . . .
F2 F 0.03573(18) 0.59604(11) 0.56541(14) 0.0851(6) Uani 1 1 d . . . . .
N1 N 0.44721(19) 0.53214(11) 0.42802(14) 0.0473(5) Uani 1 1 d . . . . .
F4 F 0.2299(2) 0.39820(13) 0.76794(13) 0.0948(6) Uani 1 1 d . . . . .
F7 F 0.3216(3) 0.13981(10) 0.46558(15) 0.1069(8) Uani 1 1 d . . . . .
F3 F 0.0625(2) 0.51520(14) 0.72480(14) 0.1035(7) Uani 1 1 d . . . . .
N2 N 0.3862(2) 0.57329(12) 0.36392(16) 0.0548(5) Uani 1 1 d . . . . .
F9 F 0.7018(2) 0.22204(14) 0.41275(18) 0.1170(8) Uani 1 1 d . . . . .
F8 F 0.5431(3) 0.10795(11) 0.42870(18) 0.1295(10) Uani 1 1 d . . . . .
C7 C 0.2726(2) 0.45745(14) 0.54447(17) 0.0481(6) Uani 1 1 d . . . . .
C12 C 0.1843(2) 0.51509(15) 0.52637(18) 0.0507(6) Uani 1 1 d . . . . .
C8 C 0.2842(3) 0.42050(15) 0.62809(19) 0.0545(6) Uani 1 1 d . . . . .
N3 N 0.3304(3) 0.61163(16) 0.3055(2) 0.0835(9) Uani 1 1 d . . . . .
C1 C 0.4437(2) 0.33113(14) 0.45811(18) 0.0507(6) Uani 1 1 d . . . . .
C19 C 0.3731(3) 0.38958(16) 0.21142(19) 0.0580(7) Uani 1 1 d . . . . .
C9 C 0.2144(3) 0.43759(18) 0.68813(19) 0.0641(7) Uani 1 1 d . . . . .
C13 C 0.1236(3) 0.33326(16) 0.2124(2) 0.0595(7) Uani 1 1 d . . . . .
C10 C 0.1303(3) 0.4964(2) 0.6665(2) 0.0684(8) Uani 1 1 d . . . . .
C6 C 0.3676(3) 0.27026(15) 0.46528(19) 0.0591(7) Uani 1 1 d . . . . .
C11 C 0.1159(3) 0.53638(17) 0.5858(2) 0.0611(7) Uani 1 1 d . . . . .
C2 C 0.5548(3) 0.31085(16) 0.4415(2) 0.0606(7) Uani 1 1 d . . . . .
C24 C 0.4236(3) 0.31742(17) 0.2168(2) 0.0667(8) Uani 1 1 d . . . . .
H24 H 0.380263 0.276987 0.232737 0.080 Uiso 1 1 calc R U . . .
C5 C 0.3987(4) 0.19620(16) 0.4555(2) 0.0718(9) Uani 1 1 d . . . . .
C15 C 0.1038(3) 0.2968(2) 0.1257(2) 0.0857(10) Uani 1 1 d . . . . .
H15 H 0.150923 0.310421 0.085773 0.103 Uiso 1 1 calc R U . . .
C18 C 0.0541(3) 0.31252(19) 0.2708(3) 0.0762(9) Uani 1 1 d . . . . .
H18 H 0.067940 0.336057 0.328788 0.091 Uiso 1 1 calc R U . . .
C20 C 0.4376(3) 0.44920(18) 0.1851(2) 0.0731(8) Uani 1 1 d . . . . .
H20 H 0.403291 0.497544 0.179660 0.088 Uiso 1 1 calc R U . . .
C3 C 0.5916(3) 0.2376(2) 0.4312(2) 0.0787(10) Uani 1 1 d . . . . .
C4 C 0.5108(4) 0.18022(18) 0.4389(2) 0.0837(11) Uani 1 1 d . . . . .
C23 C 0.5378(4) 0.3057(2) 0.1984(2) 0.0808(10) Uani 1 1 d . . . . .
H23 H 0.571750 0.257308 0.202385 0.097 Uiso 1 1 calc R U . . .
C22 C 0.6018(4) 0.3652(3) 0.1742(3) 0.0886(11) Uani 1 1 d . . . . .
H22 H 0.679365 0.357019 0.162536 0.106 Uiso 1 1 calc R U . . .
C21 C 0.5518(4) 0.4369(2) 0.1671(3) 0.0859(10) Uani 1 1 d . . . . .
H21 H 0.595069 0.476856 0.150141 0.103 Uiso 1 1 calc R U . . .
C17 C -0.0376(4) 0.2560(2) 0.2427(4) 0.1067(14) Uani 1 1 d . . . . .
H17 H -0.085473 0.241771 0.281926 0.128 Uiso 1 1 calc R U . . .
C14 C 0.0139(4) 0.2407(3) 0.1006(4) 0.1150(16) Uani 1 1 d . . . . .
H14 H 0.001368 0.215694 0.043649 0.138 Uiso 1 1 calc R U . . .
C16 C -0.0571(4) 0.2212(3) 0.1574(4) 0.1176(16) Uani 1 1 d . . . . .
H16 H -0.119351 0.184005 0.138364 0.141 Uiso 1 1 calc R U . . .
H1 H 0.176(3) 0.4687(16) 0.1851(19) 0.073(9) 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
P1 O1 1.5145(18) . ?
P1 C19 1.778(3) . ?
P1 C13 1.774(3) . ?
P1 H1 1.39(3) . ?
Al1 O1 1.8683(18) . ?
Al1 N1 2.126(2) 3_666 ?
Al1 N1 1.936(2) . ?
Al1 C7 1.997(3) . ?
Al1 C1 2.013(3) . ?
F1 C12 1.357(3) . ?
F5 C8 1.356(3) . ?
F6 C6 1.352(3) . ?
F10 C2 1.355(3) . ?
F2 C11 1.350(3) . ?
N1 N2 1.228(3) . ?
F4 C9 1.345(3) . ?
F7 C5 1.346(4) . ?
F3 C10 1.343(3) . ?
N2 N3 1.129(3) . ?
F9 C3 1.346(4) . ?
F8 C4 1.350(4) . ?
C7 C12 1.378(3) . ?
C7 C8 1.379(4) . ?
C12 C11 1.375(4) . ?
C8 C9 1.374(4) . ?
C1 C6 1.388(4) . ?
C1 C2 1.363(4) . ?
C19 C24 1.387(4) . ?
C19 C20 1.393(4) . ?
C9 C10 1.366(4) . ?
C13 C15 1.401(4) . ?
C13 C18 1.369(4) . ?
C10 C11 1.363(4) . ?
C6 C5 1.376(4) . ?
C2 C3 1.383(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.376(5) . ?
C5 C4 1.356(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.370(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.392(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(5) . ?
C3 C4 1.376(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.375(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.375(5) . ?
C21 H21 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.370(6) . ?
C14 H14 0.9300 . ?
C14 C16 1.357(6) . ?
C16 H16 0.9300 . ?

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 P1 C19 113.79(11) . . ?
O1 P1 C13 111.36(13) . . ?
O1 P1 H1 110.9(12) . . ?
C19 P1 H1 104.1(12) . . ?
C13 P1 C19 110.38(13) . . ?
C13 P1 H1 105.8(12) . . ?
O1 Al1 N1 162.43(9) . 3_666 ?
O1 Al1 N1 91.60(9) . . ?
O1 Al1 C7 99.51(10) . . ?
O1 Al1 C1 93.28(9) . . ?
N1 Al1 N1 72.14(9) . 3_666 ?
N1 Al1 C7 110.40(10) . . ?
N1 Al1 C1 131.08(11) . . ?
C7 Al1 N1 92.56(9) . 3_666 ?
C7 Al1 C1 116.64(11) . . ?
C1 Al1 N1 92.64(9) . 3_666 ?
P1 O1 Al1 145.12(12) . . ?
Al1 N1 Al1 107.87(9) . 3_666 ?
N2 N1 Al1 124.54(17) . . ?
N2 N1 Al1 126.19(17) . 3_666 ?
N3 N2 N1 179.4(3) . . ?
C12 C7 Al1 122.20(19) . . ?
C12 C7 C8 113.4(2) . . ?
C8 C7 Al1 124.08(19) . . ?
F1 C12 C7 119.1(2) . . ?
F1 C12 C11 116.4(2) . . ?
C11 C12 C7 124.4(3) . . ?
F5 C8 C7 119.0(2) . . ?
F5 C8 C9 116.6(2) . . ?
C9 C8 C7 124.4(3) . . ?
C6 C1 Al1 121.4(2) . . ?
C2 C1 Al1 124.8(2) . . ?
C2 C1 C6 113.6(2) . . ?
C24 C19 P1 122.1(2) . . ?
C24 C19 C20 119.2(3) . . ?
C20 C19 P1 118.6(2) . . ?
F4 C9 C8 120.9(3) . . ?
F4 C9 C10 120.1(3) . . ?
C10 C9 C8 119.0(3) . . ?
C15 C13 P1 119.9(3) . . ?
C18 C13 P1 120.0(2) . . ?
C18 C13 C15 120.0(3) . . ?
F3 C10 C9 120.2(3) . . ?
F3 C10 C11 120.1(3) . . ?
C11 C10 C9 119.7(3) . . ?
F6 C6 C1 119.4(2) . . ?
F6 C6 C5 116.5(3) . . ?
C5 C6 C1 124.1(3) . . ?
F2 C11 C12 121.0(3) . . ?
F2 C11 C10 120.1(3) . . ?
C10 C11 C12 119.0(3) . . ?
F10 C2 C1 119.6(2) . . ?
F10 C2 C3 115.2(3) . . ?
C1 C2 C3 125.1(3) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
F7 C5 C6 120.9(3) . . ?
F7 C5 C4 120.0(3) . . ?
C4 C5 C6 119.1(3) . . ?
C13 C15 H15 120.5 . . ?
C14 C15 C13 119.1(4) . . ?
C14 C15 H15 120.5 . . ?
C13 C18 H18 120.2 . . ?
C13 C18 C17 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.9 . . ?
F9 C3 C2 121.7(4) . . ?
F9 C3 C4 120.4(3) . . ?
C4 C3 C2 117.9(3) . . ?
F8 C4 C5 120.1(4) . . ?
F8 C4 C3 119.7(4) . . ?
C5 C4 C3 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C15 C14 H14 119.5 . . ?
C16 C14 C15 121.1(4) . . ?
C16 C14 H14 119.5 . . ?
C17 C16 H16 119.8 . . ?
C14 C16 C17 120.3(4) . . ?
C14 C16 H16 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C19 C24 C23 -174.8(2) . . . . ?
P1 C19 C20 C21 174.8(3) . . . . ?
P1 C13 C15 C14 -176.5(3) . . . . ?
P1 C13 C18 C17 175.7(3) . . . . ?
Al1 C7 C12 F1 6.7(3) . . . . ?
Al1 C7 C12 C11 -172.1(2) . . . . ?
Al1 C7 C8 F5 -4.1(3) . . . . ?
Al1 C7 C8 C9 174.7(2) . . . . ?
Al1 C1 C6 F6 -4.0(3) . . . . ?
Al1 C1 C6 C5 175.0(2) . . . . ?
Al1 C1 C2 F10 1.3(4) . . . . ?
Al1 C1 C2 C3 -175.0(2) . . . . ?
F1 C12 C11 F2 -2.2(4) . . . . ?
F1 C12 C11 C10 178.0(3) . . . . ?
F5 C8 C9 F4 -2.1(4) . . . . ?
F5 C8 C9 C10 176.6(3) . . . . ?
O1 P1 C19 C24 90.6(2) . . . . ?
O1 P1 C19 C20 -85.8(3) . . . . ?
O1 P1 C13 C15 -169.1(2) . . . . ?
O1 P1 C13 C18 14.2(3) . . . . ?
F6 C6 C5 F7 -2.6(4) . . . . ?
F6 C6 C5 C4 179.8(3) . . . . ?
F10 C2 C3 F9 2.1(5) . . . . ?
F10 C2 C3 C4 -176.9(3) . . . . ?
N1 Al1 O1 P1 79.6(2) . . . . ?
N1 Al1 O1 P1 57.8(4) 3_666 . . . ?
F4 C9 C10 F3 -0.1(5) . . . . ?
F4 C9 C10 C11 179.5(3) . . . . ?
F7 C5 C4 F8 2.6(5) . . . . ?
F7 C5 C4 C3 -178.2(3) . . . . ?
F3 C10 C11 F2 1.6(5) . . . . ?
F3 C10 C11 C12 -178.6(3) . . . . ?
F9 C3 C4 F8 0.6(5) . . . . ?
F9 C3 C4 C5 -178.6(3) . . . . ?
C7 Al1 O1 P1 -169.4(2) . . . . ?
C7 C12 C11 F2 176.5(2) . . . . ?
C7 C12 C11 C10 -3.2(4) . . . . ?
C7 C8 C9 F4 179.1(3) . . . . ?
C7 C8 C9 C10 -2.2(5) . . . . ?
C12 C7 C8 F5 -177.9(2) . . . . ?
C12 C7 C8 C9 0.9(4) . . . . ?
C8 C7 C12 F1 -179.4(2) . . . . ?
C8 C7 C12 C11 1.8(4) . . . . ?
C8 C9 C10 F3 -178.9(3) . . . . ?
C8 C9 C10 C11 0.8(5) . . . . ?
C1 Al1 O1 P1 -51.7(2) . . . . ?
C1 C6 C5 F7 178.4(3) . . . . ?
C1 C6 C5 C4 0.8(5) . . . . ?
C1 C2 C3 F9 178.5(3) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C19 P1 O1 Al1 -8.1(3) . . . . ?
C19 P1 C13 C15 -41.7(3) . . . . ?
C19 P1 C13 C18 141.6(3) . . . . ?
C19 C24 C23 C22 -0.4(5) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C9 C10 C11 F2 -178.0(3) . . . . ?
C9 C10 C11 C12 1.7(5) . . . . ?
C13 P1 O1 Al1 117.4(2) . . . . ?
C13 P1 C19 C24 -35.5(3) . . . . ?
C13 P1 C19 C20 148.1(2) . . . . ?
C13 C15 C14 C16 1.2(7) . . . . ?
C13 C18 C17 C16 0.3(6) . . . . ?
C6 C1 C2 F10 177.0(2) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?
C6 C5 C4 F8 -179.8(3) . . . . ?
C6 C5 C4 C3 -0.6(5) . . . . ?
C2 C1 C6 F6 -179.9(2) . . . . ?
C2 C1 C6 C5 -0.9(4) . . . . ?
C2 C3 C4 F8 179.7(3) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C24 C19 C20 C21 -1.7(5) . . . . ?
C24 C23 C22 C21 -0.7(5) . . . . ?
C15 C13 C18 C17 -1.0(5) . . . . ?
C15 C14 C16 C17 -1.8(8) . . . . ?
C18 C13 C15 C14 0.3(5) . . . . ?
C18 C17 C16 C14 1.1(8) . . . . ?
C20 C19 C24 C23 1.6(4) . . . . ?
C23 C22 C21 C20 0.6(6) . . . . ?

_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 0.000 0.000 0.500 200.8 50.6 ?
2 0.000 0.500 0.000 200.8 50.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2f
_database_code_depnum_ccdc_archive 'CCDC 2329991'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2023-12-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H36 Al F10 N5'
_chemical_formula_sum            'C39 H36 Al F10 N5'
_chemical_formula_weight         791.71
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.2920(6)
_cell_length_b                   9.3783(3)
_cell_length_c                   22.1910(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.446(2)
_cell_angle_gamma                90
_cell_volume                     3808.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.69
_cell_measurement_theta_min      5.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6857
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1014 before and 0.0693 after correction.
The Ratio of minimum to maximum transmission is 0.9105.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_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  0.0626
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            69159
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.587
_diffrn_reflns_theta_max         66.587
_diffrn_reflns_theta_min         2.651
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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                5750
_reflns_number_total             6671
_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         0.282
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         6671
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.048
_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)+(0.0456P)²+1.7615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1005
_refine_special_details          ?
_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
2. Restrained distances
 C012-C01E \\sim C012-C2
 with sigma of 0.02
 C01E-C01G \\sim C2-C1
 with sigma of 0.02
 C01E-C01J \\sim C2-C01K
 with sigma of 0.02
 C012-C01G \\sim C012-C1
 with sigma of 0.04
 C012-C01J \\sim C012-C01K
 with sigma of 0.04
 C01G-C01J \\sim C1-C01K
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C01K: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4. Others
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2)=Sof(C01K)=Sof(H01Z)=
 Sof(HA)=Sof(HB)=1-FVAR(1)
 Sof(C01E)=Sof(H01Q)=Sof(C01G)=Sof(H01R)=Sof(H01S)=Sof(H01T)=Sof(C01J)=
 Sof(H01X)=Sof(H01Y)=Sof(H)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C00T(H00T), C00X(H00X), C015(H015), C01E(H01Q), C2(H2)
5.b Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00M(H00M), C00S(H00S), C00U(H00U), C00V(H00V), C010(H010),
 C014(H014), C01A(H01J)
5.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C016(H01D,H01E,H01F), C019(H01G,H01H,H01I), C01B(H01K,
 H01L,H01M), C01D(H01N,H01O,H01P), C01G(H01R,H01S,H01T), C01I(H01U,H01V,H01W),
 C01J(H01X,H01Y,H), C1(H1A,H1B,H1C), C01K(H01Z,HA,HB)
;
_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
Al01 Al 0.48140(2) 0.40631(5) 0.71255(2) 0.02371(12) Uani 1 1 d . . . . .
F002 F 0.32784(5) 0.23764(11) 0.65257(5) 0.0367(2) Uani 1 1 d . . . . .
F003 F 0.37445(6) 0.34871(12) 0.78637(5) 0.0430(3) Uani 1 1 d . . . . .
F004 F 0.42794(6) 0.69360(11) 0.64436(5) 0.0448(3) Uani 1 1 d . . . . .
F005 F 0.19946(6) 0.32574(14) 0.57325(5) 0.0512(3) Uani 1 1 d . . . . .
F006 F 0.18358(6) 0.59809(18) 0.52902(6) 0.0680(4) Uani 1 1 d . . . . .
F007 F 0.58385(7) 0.63369(15) 0.81422(6) 0.0639(4) Uani 1 1 d . . . . .
N008 N 0.50411(7) 0.08483(14) 0.74798(6) 0.0226(3) Uani 1 1 d . . . . .
F009 F 0.29822(8) 0.78180(15) 0.56643(7) 0.0713(4) Uani 1 1 d . . . . .
N00A N 0.52539(7) 0.13237(13) 0.66109(6) 0.0226(3) Uani 1 1 d . . . . .
N00B N 0.58228(7) 0.58607(15) 0.67612(6) 0.0293(3) Uani 1 1 d . . . . .
F00C F 0.36299(9) 0.4460(2) 0.89673(6) 0.0823(5) Uani 1 1 d . . . . .
C00D C 0.50440(8) 0.19411(16) 0.70803(7) 0.0213(3) Uani 1 1 d . . . . .
N00E N 0.55729(9) 0.48139(16) 0.69078(9) 0.0433(4) Uani 1 1 d . . . . .
C00F C 0.38414(9) 0.46064(18) 0.65121(7) 0.0259(3) Uani 1 1 d . . . . .
N00G N 0.61010(9) 0.68207(18) 0.66196(9) 0.0471(4) Uani 1 1 d . . . . .
C00H C 0.49041(9) 0.09432(17) 0.80867(7) 0.0247(3) Uani 1 1 d . . . . .
F00I F 0.46087(12) 0.6400(2) 0.96545(7) 0.1135(8) Uani 1 1 d . . . . .
C00J C 0.54116(8) 0.20642(16) 0.60928(7) 0.0229(3) Uani 1 1 d . . . . .
C00K C 0.32319(9) 0.37436(18) 0.63201(7) 0.0284(3) Uani 1 1 d . . . . .
C00L C 0.52455(9) -0.04104(17) 0.72642(8) 0.0294(4) Uani 1 1 d . . . . .
H00L H 0.528622 -0.131630 0.746401 0.035 Uiso 1 1 calc R U . . .
C00M C 0.62767(9) 0.31885(18) 0.56864(8) 0.0312(4) Uani 1 1 d . . . . .
H00M H 0.676151 0.348129 0.572975 0.037 Uiso 1 1 calc R U . . .
F00N F 0.57022(11) 0.7353(2) 0.92237(8) 0.1117(7) Uani 1 1 d . . . . .
C00O C 0.48402(9) 0.23170(17) 0.55316(7) 0.0246(3) Uani 1 1 d . . . . .
C00P C 0.61369(9) 0.24397(17) 0.61788(7) 0.0265(3) Uani 1 1 d . . . . .
C00Q C 0.42411(9) 0.04304(18) 0.81249(7) 0.0268(3) Uani 1 1 d . . . . .
C00R C 0.48095(10) 0.48085(19) 0.79682(8) 0.0331(4) Uani 1 1 d . . . . .
C00S C 0.50136(10) 0.30640(18) 0.50556(8) 0.0301(4) Uani 1 1 d . . . . .
H00S H 0.464019 0.327057 0.466860 0.036 Uiso 1 1 calc R U . . .
C00T C 0.36451(9) -0.01999(19) 0.75643(8) 0.0310(4) Uani 1 1 d . . . . .
H00T H 0.376056 0.004651 0.716811 0.037 Uiso 1 1 calc R U . . .
C00U C 0.53764(9) -0.01140(17) 0.67176(8) 0.0293(4) Uani 1 1 d . . . . .
H00U H 0.552459 -0.076943 0.645570 0.035 Uiso 1 1 calc R U . . .
C00V C 0.57197(10) 0.35081(18) 0.51381(8) 0.0331(4) Uani 1 1 d . . . . .
H00V H 0.582295 0.404106 0.481251 0.040 Uiso 1 1 calc R U . . .
C00W C 0.42573(10) 0.4414(2) 0.82025(8) 0.0380(4) Uani 1 1 d . . . . .
C00X C 0.40789(9) 0.17210(19) 0.54202(8) 0.0300(4) Uani 1 1 d . . . . .
H00X H 0.398841 0.168723 0.583951 0.036 Uiso 1 1 calc R U . . .
C00Y C 0.25614(9) 0.4170(2) 0.59139(8) 0.0362(4) Uani 1 1 d . . . . .
C00Z C 0.37230(10) 0.59832(19) 0.62752(8) 0.0331(4) Uani 1 1 d . . . . .
C010 C 0.41429(10) 0.0490(2) 0.87195(8) 0.0370(4) Uani 1 1 d . . . . .
H010 H 0.369956 0.014669 0.876660 0.044 Uiso 1 1 calc R U . . .
C011 C 0.34801(10) 0.2635(2) 0.49720(8) 0.0409(4) Uani 1 1 d . . . . .
H01A H 0.350912 0.256393 0.454008 0.061 Uiso 1 1 calc R U . . .
H01B H 0.354584 0.363115 0.511208 0.061 Uiso 1 1 calc R U . . .
H01C H 0.300107 0.229672 0.497633 0.061 Uiso 1 1 calc R U . . .
C012 C 0.54609(9) 0.1471(2) 0.86080(8) 0.0341(4) Uani 1 1 d D . . . .
C013 C 0.24802(10) 0.5545(3) 0.56888(8) 0.0440(5) Uani 1 1 d . . . . .
C014 C 0.53250(10) 0.1513(2) 0.91863(8) 0.0388(4) Uani 1 1 d . . . . .
H014 H 0.568823 0.187883 0.955021 0.047 Uiso 1 1 calc R U . . .
C015 C 0.67677(9) 0.2024(2) 0.67634(8) 0.0344(4) Uani 1 1 d . . . . .
H015 H 0.655602 0.164902 0.708909 0.041 Uiso 1 1 calc R U . . .
C016 C 0.28863(10) 0.0403(2) 0.75027(9) 0.0424(5) Uani 1 1 d . . . . .
H01D H 0.272917 0.005407 0.785509 0.064 Uiso 1 1 calc R U . . .
H01E H 0.253665 0.009208 0.709885 0.064 Uiso 1 1 calc R U . . .
H01F H 0.290850 0.144661 0.751472 0.064 Uiso 1 1 calc R U . . .
C017 C 0.30623(11) 0.6470(2) 0.58745(9) 0.0437(5) Uani 1 1 d . . . . .
C018 C 0.52852(12) 0.5821(2) 0.83305(9) 0.0491(5) Uani 1 1 d . . . . .
C019 C 0.40380(11) 0.0194(2) 0.51692(10) 0.0454(5) Uani 1 1 d . . . . .
H01G H 0.354692 -0.018922 0.510345 0.068 Uiso 1 1 calc R U . . .
H01H H 0.439775 -0.039962 0.547828 0.068 Uiso 1 1 calc R U . . .
H01I H 0.414323 0.019153 0.476515 0.068 Uiso 1 1 calc R U . . .
C01A C 0.46724(11) 0.1034(2) 0.92410(8) 0.0415(4) Uani 1 1 d . . . . .
H01J H 0.458765 0.108009 0.963956 0.050 Uiso 1 1 calc R U . . .
C01B C 0.36350(12) -0.1826(2) 0.76162(10) 0.0475(5) Uani 1 1 d . . . . .
H01K H 0.411234 -0.220839 0.762970 0.071 Uiso 1 1 calc R U . . .
H01L H 0.325633 -0.221592 0.724693 0.071 Uiso 1 1 calc R U . . .
H01M H 0.352988 -0.209380 0.800520 0.071 Uiso 1 1 calc R U . . .
C01C C 0.41784(13) 0.4917(3) 0.87641(10) 0.0580(6) Uani 1 1 d . . . . .
C01D C 0.72123(14) 0.0839(3) 0.65994(12) 0.0636(7) Uani 1 1 d . . . . .
H01N H 0.740790 0.116679 0.626609 0.095 Uiso 1 1 calc R U . . .
H01O H 0.689932 0.000560 0.644764 0.095 Uiso 1 1 calc R U . . .
H01P H 0.761681 0.057948 0.697837 0.095 Uiso 1 1 calc R U . . .
C01E C 0.6173(2) 0.2066(5) 0.85664(19) 0.0353(10) Uani 0.756(8) 1 d D . P A 1
H01Q H 0.608073 0.249938 0.813633 0.042 Uiso 0.756(8) 1 calc R U P A 1
C01F C 0.52276(16) 0.6366(3) 0.88931(11) 0.0709(8) Uani 1 1 d . . . . .
C01G C 0.65299(17) 0.3183(3) 0.90644(18) 0.0454(9) Uani 0.756(8) 1 d D . P A 1
H01R H 0.617989 0.395000 0.904992 0.068 Uiso 0.756(8) 1 calc R U P A 1
H01S H 0.695924 0.357710 0.897769 0.068 Uiso 0.756(8) 1 calc R U P A 1
H01T H 0.668039 0.274260 0.948649 0.068 Uiso 0.756(8) 1 calc R U P A 1
C01H C 0.46735(17) 0.5899(3) 0.91071(10) 0.0742(9) Uani 1 1 d . . . . .
C01I C 0.72593(13) 0.3268(3) 0.70546(14) 0.0743(8) Uani 1 1 d . . . . .
H01U H 0.762739 0.295943 0.744901 0.111 Uiso 1 1 calc R U . . .
H01V H 0.696598 0.403927 0.714757 0.111 Uiso 1 1 calc R U . . .
H01W H 0.750308 0.360953 0.675596 0.111 Uiso 1 1 calc R U . . .
C01J C 0.6691(2) 0.0802(5) 0.8629(3) 0.0585(12) Uani 0.756(8) 1 d D . P A 1
H01X H 0.677729 0.034938 0.904485 0.088 Uiso 0.756(8) 1 calc R U P A 1
H01Y H 0.715665 0.113744 0.859128 0.088 Uiso 0.756(8) 1 calc R U P A 1
H H 0.647209 0.010814 0.829281 0.088 Uiso 0.756(8) 1 calc R U P A 1
C1 C 0.6586(5) 0.2970(10) 0.8657(8) 0.060(4) Uani 0.244(8) 1 d D U P A 2
H1A H 0.654862 0.334550 0.905795 0.090 Uiso 0.244(8) 1 calc R U P A 2
H1B H 0.630471 0.357744 0.830528 0.090 Uiso 0.244(8) 1 calc R U P A 2
H1C H 0.709960 0.296073 0.867363 0.090 Uiso 0.244(8) 1 calc R U P A 2
C2 C 0.6283(6) 0.1458(13) 0.8556(5) 0.028(3) Uani 0.244(8) 1 d D U P A 2
H2 H 0.623805 0.118740 0.810921 0.033 Uiso 0.244(8) 1 calc R U P A 2
C01K C 0.6840(5) 0.0442(10) 0.8992(6) 0.041(3) Uani 0.244(8) 1 d D U P A 2
H01Z H 0.730281 0.050562 0.889947 0.061 Uiso 0.244(8) 1 calc R U P A 2
HA H 0.665398 -0.053736 0.891968 0.061 Uiso 0.244(8) 1 calc R U P A 2
HB H 0.691845 0.070519 0.943600 0.061 Uiso 0.244(8) 1 calc R U 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
Al01 C00D 2.0482(16) . ?
Al01 N00E 1.8222(16) . ?
Al01 C00F 2.0042(16) . ?
Al01 C00R 1.9992(17) . ?
F002 C00K 1.354(2) . ?
F003 C00W 1.353(2) . ?
F004 C00Z 1.355(2) . ?
F005 C00Y 1.346(2) . ?
F006 C013 1.341(2) . ?
F007 C018 1.353(3) . ?
N008 C00D 1.3565(19) . ?
N008 C00H 1.4547(19) . ?
N008 C00L 1.377(2) . ?
F009 C017 1.340(2) . ?
N00A C00D 1.3604(19) . ?
N00A C00J 1.4555(19) . ?
N00A C00U 1.376(2) . ?
N00B N00E 1.184(2) . ?
N00B N00G 1.142(2) . ?
F00C C01C 1.345(3) . ?
C00F C00K 1.379(2) . ?
C00F C00Z 1.386(2) . ?
C00H C00Q 1.394(2) . ?
C00H C012 1.397(2) . ?
F00I C01H 1.345(2) . ?
C00J C00O 1.398(2) . ?
C00J C00P 1.396(2) . ?
C00K C00Y 1.381(2) . ?
C00L H00L 0.9500 . ?
C00L C00U 1.344(2) . ?
C00M H00M 0.9500 . ?
C00M C00P 1.395(2) . ?
C00M C00V 1.378(3) . ?
F00N C01F 1.345(3) . ?
C00O C00S 1.394(2) . ?
C00O C00X 1.517(2) . ?
C00P C015 1.522(2) . ?
C00Q C00T 1.521(2) . ?
C00Q C010 1.392(2) . ?
C00R C00W 1.376(3) . ?
C00R C018 1.387(3) . ?
C00S H00S 0.9500 . ?
C00S C00V 1.380(3) . ?
C00T H00T 1.0000 . ?
C00T C016 1.534(2) . ?
C00T C01B 1.529(3) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W C01C 1.385(3) . ?
C00X H00X 1.0000 . ?
C00X C011 1.527(2) . ?
C00X C019 1.530(3) . ?
C00Y C013 1.374(3) . ?
C00Z C017 1.381(3) . ?
C010 H010 0.9500 . ?
C010 C01A 1.377(3) . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 C014 1.389(2) . ?
C012 C01E 1.513(4) . ?
C012 C2 1.626(11) . ?
C013 C017 1.375(3) . ?
C014 H014 0.9500 . ?
C014 C01A 1.378(3) . ?
C015 H015 1.0000 . ?
C015 C01D 1.517(3) . ?
C015 C01I 1.513(3) . ?
C016 H01D 0.9800 . ?
C016 H01E 0.9800 . ?
C016 H01F 0.9800 . ?
C018 C01F 1.385(3) . ?
C019 H01G 0.9800 . ?
C019 H01H 0.9800 . ?
C019 H01I 0.9800 . ?
C01A H01J 0.9500 . ?
C01B H01K 0.9800 . ?
C01B H01L 0.9800 . ?
C01B H01M 0.9800 . ?
C01C C01H 1.371(4) . ?
C01D H01N 0.9800 . ?
C01D H01O 0.9800 . ?
C01D H01P 0.9800 . ?
C01E H01Q 1.0000 . ?
C01E C01G 1.520(5) . ?
C01E C01J 1.528(5) . ?
C01F C01H 1.372(4) . ?
C01G H01R 0.9800 . ?
C01G H01S 0.9800 . ?
C01G H01T 0.9800 . ?
C01I H01U 0.9800 . ?
C01I H01V 0.9800 . ?
C01I H01W 0.9800 . ?
C01J H01X 0.9800 . ?
C01J H01Y 0.9800 . ?
C01J H 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.523(11) . ?
C2 H2 1.0000 . ?
C2 C01K 1.530(10) . ?
C01K H01Z 0.9800 . ?
C01K HA 0.9800 . ?
C01K HB 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
N00E Al01 C00D 99.08(7) . . ?
N00E Al01 C00F 112.33(8) . . ?
N00E Al01 C00R 110.77(8) . . ?
C00F Al01 C00D 112.61(6) . . ?
C00R Al01 C00D 116.79(7) . . ?
C00R Al01 C00F 105.43(7) . . ?
C00D N008 C00H 126.76(13) . . ?
C00D N008 C00L 111.07(12) . . ?
C00L N008 C00H 121.99(13) . . ?
C00D N00A C00J 126.08(13) . . ?
C00D N00A C00U 111.21(13) . . ?
C00U N00A C00J 122.40(13) . . ?
N00G N00B N00E 175.69(18) . . ?
N008 C00D Al01 131.02(11) . . ?
N008 C00D N00A 104.04(13) . . ?
N00A C00D Al01 124.93(11) . . ?
N00B N00E Al01 145.54(14) . . ?
C00K C00F Al01 125.75(12) . . ?
C00K C00F C00Z 114.05(15) . . ?
C00Z C00F Al01 120.07(13) . . ?
C00Q C00H N008 118.30(13) . . ?
C00Q C00H C012 123.49(14) . . ?
C012 C00H N008 118.11(14) . . ?
C00O C00J N00A 118.80(13) . . ?
C00P C00J N00A 117.60(13) . . ?
C00P C00J C00O 123.56(14) . . ?
F002 C00K C00F 119.49(14) . . ?
F002 C00K C00Y 116.28(16) . . ?
C00F C00K C00Y 124.23(17) . . ?
N008 C00L H00L 126.5 . . ?
C00U C00L N008 107.01(14) . . ?
C00U C00L H00L 126.5 . . ?
C00P C00M H00M 119.6 . . ?
C00V C00M H00M 119.6 . . ?
C00V C00M C00P 120.75(15) . . ?
C00J C00O C00X 122.19(14) . . ?
C00S C00O C00J 116.74(15) . . ?
C00S C00O C00X 120.92(14) . . ?
C00J C00P C015 123.27(14) . . ?
C00M C00P C00J 116.98(15) . . ?
C00M C00P C015 119.71(15) . . ?
C00H C00Q C00T 123.71(14) . . ?
C010 C00Q C00H 116.51(15) . . ?
C010 C00Q C00T 119.76(15) . . ?
C00W C00R Al01 119.52(13) . . ?
C00W C00R C018 114.49(17) . . ?
C018 C00R Al01 125.71(16) . . ?
C00O C00S H00S 119.5 . . ?
C00V C00S C00O 120.98(15) . . ?
C00V C00S H00S 119.5 . . ?
C00Q C00T H00T 108.0 . . ?
C00Q C00T C016 112.50(14) . . ?
C00Q C00T C01B 110.49(15) . . ?
C016 C00T H00T 108.0 . . ?
C01B C00T H00T 108.0 . . ?
C01B C00T C016 109.84(16) . . ?
N00A C00U H00U 126.7 . . ?
C00L C00U N00A 106.66(14) . . ?
C00L C00U H00U 126.7 . . ?
C00M C00V C00S 120.85(15) . . ?
C00M C00V H00V 119.6 . . ?
C00S C00V H00V 119.6 . . ?
F003 C00W C00R 118.71(15) . . ?
F003 C00W C01C 116.72(19) . . ?
C00R C00W C01C 124.6(2) . . ?
C00O C00X H00X 107.8 . . ?
C00O C00X C011 113.16(15) . . ?
C00O C00X C019 109.88(14) . . ?
C011 C00X H00X 107.8 . . ?
C011 C00X C019 110.32(15) . . ?
C019 C00X H00X 107.8 . . ?
F005 C00Y C00K 121.01(18) . . ?
F005 C00Y C013 119.99(16) . . ?
C013 C00Y C00K 119.00(18) . . ?
F004 C00Z C00F 119.26(15) . . ?
F004 C00Z C017 116.68(16) . . ?
C017 C00Z C00F 124.06(18) . . ?
C00Q C010 H010 119.2 . . ?
C01A C010 C00Q 121.61(17) . . ?
C01A C010 H010 119.2 . . ?
C00X C011 H01A 109.5 . . ?
C00X C011 H01B 109.5 . . ?
C00X C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00H C012 C01E 123.7(2) . . ?
C00H C012 C2 116.8(4) . . ?
C014 C012 C00H 117.06(16) . . ?
C014 C012 C01E 119.1(2) . . ?
C014 C012 C2 122.6(4) . . ?
F006 C013 C00Y 120.1(2) . . ?
F006 C013 C017 120.28(19) . . ?
C00Y C013 C017 119.64(16) . . ?
C012 C014 H014 119.4 . . ?
C01A C014 C012 121.11(16) . . ?
C01A C014 H014 119.4 . . ?
C00P C015 H015 107.9 . . ?
C01D C015 C00P 110.08(15) . . ?
C01D C015 H015 107.9 . . ?
C01I C015 C00P 113.02(16) . . ?
C01I C015 H015 107.9 . . ?
C01I C015 C01D 109.98(18) . . ?
C00T C016 H01D 109.5 . . ?
C00T C016 H01E 109.5 . . ?
C00T C016 H01F 109.5 . . ?
H01D C016 H01E 109.5 . . ?
H01D C016 H01F 109.5 . . ?
H01E C016 H01F 109.5 . . ?
F009 C017 C00Z 121.2(2) . . ?
F009 C017 C013 119.84(18) . . ?
C013 C017 C00Z 119.00(18) . . ?
F007 C018 C00R 120.51(18) . . ?
F007 C018 C01F 116.3(2) . . ?
C01F C018 C00R 123.2(2) . . ?
C00X C019 H01G 109.5 . . ?
C00X C019 H01H 109.5 . . ?
C00X C019 H01I 109.5 . . ?
H01G C019 H01H 109.5 . . ?
H01G C019 H01I 109.5 . . ?
H01H C019 H01I 109.5 . . ?
C010 C01A C014 120.18(16) . . ?
C010 C01A H01J 119.9 . . ?
C014 C01A H01J 119.9 . . ?
C00T C01B H01K 109.5 . . ?
C00T C01B H01L 109.5 . . ?
C00T C01B H01M 109.5 . . ?
H01K C01B H01L 109.5 . . ?
H01K C01B H01M 109.5 . . ?
H01L C01B H01M 109.5 . . ?
F00C C01C C00W 121.0(2) . . ?
F00C C01C C01H 120.8(2) . . ?
C01H C01C C00W 118.2(2) . . ?
C015 C01D H01N 109.5 . . ?
C015 C01D H01O 109.5 . . ?
C015 C01D H01P 109.5 . . ?
H01N C01D H01O 109.5 . . ?
H01N C01D H01P 109.5 . . ?
H01O C01D H01P 109.5 . . ?
C012 C01E H01Q 108.5 . . ?
C012 C01E C01G 114.9(3) . . ?
C012 C01E C01J 106.8(3) . . ?
C01G C01E H01Q 108.5 . . ?
C01G C01E C01J 109.6(3) . . ?
C01J C01E H01Q 108.5 . . ?
F00N C01F C018 120.7(3) . . ?
F00N C01F C01H 120.1(2) . . ?
C01H C01F C018 119.2(2) . . ?
C01E C01G H01R 109.5 . . ?
C01E C01G H01S 109.5 . . ?
C01E C01G H01T 109.5 . . ?
H01R C01G H01S 109.5 . . ?
H01R C01G H01T 109.5 . . ?
H01S C01G H01T 109.5 . . ?
F00I C01H C01C 119.2(3) . . ?
F00I C01H C01F 120.5(3) . . ?
C01C C01H C01F 120.3(2) . . ?
C015 C01I H01U 109.5 . . ?
C015 C01I H01V 109.5 . . ?
C015 C01I H01W 109.5 . . ?
H01U C01I H01V 109.5 . . ?
H01U C01I H01W 109.5 . . ?
H01V C01I H01W 109.5 . . ?
C01E C01J H01X 109.5 . . ?
C01E C01J H01Y 109.5 . . ?
C01E C01J H 109.5 . . ?
H01X C01J H01Y 109.5 . . ?
H01X C01J H 109.5 . . ?
H01Y C01J H 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C012 C2 H2 107.0 . . ?
C1 C2 C012 108.7(8) . . ?
C1 C2 H2 107.0 . . ?
C1 C2 C01K 109.1(8) . . ?
C01K C2 C012 117.7(7) . . ?
C01K C2 H2 107.0 . . ?
C2 C01K H01Z 109.5 . . ?
C2 C01K HA 109.5 . . ?
C2 C01K HB 109.5 . . ?
H01Z C01K HA 109.5 . . ?
H01Z C01K HB 109.5 . . ?
HA C01K HB 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
Al01 C00F C00K F002 -3.7(2) . . . . ?
Al01 C00F C00K C00Y 177.52(12) . . . . ?
Al01 C00F C00Z F004 2.6(2) . . . . ?
Al01 C00F C00Z C017 -176.92(14) . . . . ?
Al01 C00R C00W F003 2.4(2) . . . . ?
Al01 C00R C00W C01C -176.72(16) . . . . ?
Al01 C00R C018 F007 -4.0(3) . . . . ?
Al01 C00R C018 C01F 175.76(18) . . . . ?
F002 C00K C00Y F005 -0.7(2) . . . . ?
F002 C00K C00Y C013 -179.96(14) . . . . ?
F003 C00W C01C F00C 2.1(3) . . . . ?
F003 C00W C01C C01H -177.61(19) . . . . ?
F004 C00Z C017 F009 0.2(3) . . . . ?
F004 C00Z C017 C013 179.94(16) . . . . ?
F005 C00Y C013 F006 0.3(3) . . . . ?
F005 C00Y C013 C017 -179.78(16) . . . . ?
F006 C013 C017 F009 1.0(3) . . . . ?
F006 C013 C017 C00Z -178.73(16) . . . . ?
F007 C018 C01F F00N 0.1(3) . . . . ?
F007 C018 C01F C01H 179.3(2) . . . . ?
N008 C00H C00Q C00T -1.2(2) . . . . ?
N008 C00H C00Q C010 177.59(15) . . . . ?
N008 C00H C012 C014 -178.22(15) . . . . ?
N008 C00H C012 C01E 5.4(3) . . . . ?
N008 C00H C012 C2 -18.9(5) . . . . ?
N008 C00L C00U N00A 0.37(18) . . . . ?
N00A C00J C00O C00S 178.28(14) . . . . ?
N00A C00J C00O C00X -6.1(2) . . . . ?
N00A C00J C00P C00M -178.04(14) . . . . ?
N00A C00J C00P C015 4.3(2) . . . . ?
F00C C01C C01H F00I 0.4(4) . . . . ?
F00C C01C C01H C01F -179.5(2) . . . . ?
C00D Al01 N00E N00B 169.2(3) . . . . ?
C00D N008 C00H C00Q 107.36(18) . . . . ?
C00D N008 C00H C012 -76.1(2) . . . . ?
C00D N008 C00L C00U -0.34(18) . . . . ?
C00D N00A C00J C00O -88.73(18) . . . . ?
C00D N00A C00J C00P 93.47(18) . . . . ?
C00D N00A C00U C00L -0.29(18) . . . . ?
C00F Al01 N00E N00B 50.1(3) . . . . ?
C00F C00K C00Y F005 178.13(14) . . . . ?
C00F C00K C00Y C013 -1.1(3) . . . . ?
C00F C00Z C017 F009 179.65(16) . . . . ?
C00F C00Z C017 C013 -0.6(3) . . . . ?
C00H N008 C00D Al01 -3.8(2) . . . . ?
C00H N008 C00D N00A 175.38(13) . . . . ?
C00H N008 C00L C00U -175.83(14) . . . . ?
C00H C00Q C00T C016 -132.89(17) . . . . ?
C00H C00Q C00T C01B 103.95(19) . . . . ?
C00H C00Q C010 C01A 0.3(3) . . . . ?
C00H C012 C014 C01A 0.9(3) . . . . ?
C00H C012 C01E C01G 151.8(3) . . . . ?
C00H C012 C01E C01J -86.4(3) . . . . ?
C00H C012 C2 C1 123.5(8) . . . . ?
C00H C012 C2 C01K -112.0(9) . . . . ?
C00J N00A C00D Al01 5.6(2) . . . . ?
C00J N00A C00D N008 -173.66(13) . . . . ?
C00J N00A C00U C00L 173.72(14) . . . . ?
C00J C00O C00S C00V 0.9(2) . . . . ?
C00J C00O C00X C011 151.99(15) . . . . ?
C00J C00O C00X C019 -84.21(19) . . . . ?
C00J C00P C015 C01D 105.7(2) . . . . ?
C00J C00P C015 C01I -130.9(2) . . . . ?
C00K C00F C00Z F004 178.56(14) . . . . ?
C00K C00F C00Z C017 -0.9(2) . . . . ?
C00K C00Y C013 F006 179.53(15) . . . . ?
C00K C00Y C013 C017 -0.5(3) . . . . ?
C00L N008 C00D Al01 -179.00(11) . . . . ?
C00L N008 C00D N00A 0.15(16) . . . . ?
C00L N008 C00H C00Q -77.90(19) . . . . ?
C00L N008 C00H C012 98.61(19) . . . . ?
C00M C00P C015 C01D -71.9(2) . . . . ?
C00M C00P C015 C01I 51.5(2) . . . . ?
F00N C01F C01H F00I -1.4(4) . . . . ?
F00N C01F C01H C01C 178.5(2) . . . . ?
C00O C00J C00P C00M 4.3(2) . . . . ?
C00O C00J C00P C015 -173.38(15) . . . . ?
C00O C00S C00V C00M 1.9(3) . . . . ?
C00P C00J C00O C00S -4.1(2) . . . . ?
C00P C00J C00O C00X 171.54(15) . . . . ?
C00P C00M C00V C00S -1.7(3) . . . . ?
C00Q C00H C012 C014 -1.9(3) . . . . ?
C00Q C00H C012 C01E -178.2(3) . . . . ?
C00Q C00H C012 C2 157.4(5) . . . . ?
C00Q C010 C01A C014 -1.2(3) . . . . ?
C00R Al01 N00E N00B -67.5(3) . . . . ?
C00R C00W C01C F00C -178.80(18) . . . . ?
C00R C00W C01C C01H 1.5(3) . . . . ?
C00R C018 C01F F00N -179.6(2) . . . . ?
C00R C018 C01F C01H -0.4(4) . . . . ?
C00S C00O C00X C011 -32.6(2) . . . . ?
C00S C00O C00X C019 91.21(19) . . . . ?
C00T C00Q C010 C01A 179.12(18) . . . . ?
C00U N00A C00D Al01 179.30(11) . . . . ?
C00U N00A C00D N008 0.08(16) . . . . ?
C00U N00A C00J C00O 98.18(18) . . . . ?
C00U N00A C00J C00P -79.62(19) . . . . ?
C00V C00M C00P C00J -1.3(2) . . . . ?
C00V C00M C00P C015 176.44(16) . . . . ?
C00W C00R C018 F007 -177.81(17) . . . . ?
C00W C00R C018 C01F 1.9(3) . . . . ?
C00W C01C C01H F00I -179.9(2) . . . . ?
C00W C01C C01H C01F 0.2(4) . . . . ?
C00X C00O C00S C00V -174.79(15) . . . . ?
C00Y C013 C017 F009 -178.92(17) . . . . ?
C00Y C013 C017 C00Z 1.3(3) . . . . ?
C00Z C00F C00K F002 -179.42(13) . . . . ?
C00Z C00F C00K C00Y 1.8(2) . . . . ?
C010 C00Q C00T C016 48.4(2) . . . . ?
C010 C00Q C00T C01B -74.8(2) . . . . ?
C012 C00H C00Q C00T -177.46(16) . . . . ?
C012 C00H C00Q C010 1.3(3) . . . . ?
C012 C014 C01A C010 0.6(3) . . . . ?
C014 C012 C01E C01G -24.4(5) . . . . ?
C014 C012 C01E C01J 97.3(4) . . . . ?
C014 C012 C2 C1 -78.4(10) . . . . ?
C014 C012 C2 C01K 46.1(12) . . . . ?
C018 C00R C00W F003 176.61(16) . . . . ?
C018 C00R C00W C01C -2.5(3) . . . . ?
C018 C01F C01H F00I 179.4(2) . . . . ?
C018 C01F C01H C01C -0.7(4) . . . . ?
C01E C012 C014 C01A 177.5(3) . . . . ?
C2 C012 C014 C01A -157.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_f1
_database_code_depnum_ccdc_archive 'CCDC 2329988'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2023-12-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H9 Al F15 N3 Si'
_chemical_formula_sum            'C21 H9 Al F15 N3 Si'
_chemical_formula_weight         643.38
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   10.2671(4)
_cell_length_b                   10.9361(4)
_cell_length_c                   11.5321(5)
_cell_angle_alpha                73.646(2)
_cell_angle_beta                 81.9810(10)
_cell_angle_gamma                83.748(2)
_cell_volume                     1227.00(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9362
_cell_measurement_temperature    157(2)
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      4.98
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.457
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6180
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1158 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.8206.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_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  0.0494
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            38117
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.338
_diffrn_reflns_theta_min         4.021
_diffrn_ambient_temperature      157.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                4330
_reflns_number_total             4490
_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         0.316
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.053
_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)+(0.0485P)²+0.5801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0947
_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:
 C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_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 0.35465(4) 0.67670(4) 0.64153(4) 0.02731(13) Uani 1 1 d . . . . .
Si1 Si 0.28608(5) 0.83559(4) 0.87253(4) 0.03380(13) Uani 1 1 d . . . . .
F11 F 0.54120(10) 0.42000(10) 0.72253(11) 0.0455(3) Uani 1 1 d . . . . .
F10 F 0.56573(10) 0.64232(11) 0.81958(9) 0.0451(3) Uani 1 1 d . . . . .
F6 F 0.54890(11) 0.78085(12) 0.39490(9) 0.0495(3) Uani 1 1 d . . . . .
F15 F 0.10008(10) 0.57421(12) 0.80280(11) 0.0510(3) Uani 1 1 d . . . . .
F5 F 0.20530(13) 0.49843(10) 0.53581(11) 0.0529(3) Uani 1 1 d . . . . .
F1 F 0.30677(13) 0.92837(11) 0.43525(11) 0.0551(3) Uani 1 1 d . . . . .
F9 F 0.82285(11) 0.68196(15) 0.78437(12) 0.0618(3) Uani 1 1 d . . . . .
F12 F 0.49298(14) 0.19658(10) 0.88166(12) 0.0604(3) Uani 1 1 d . . . . .
F7 F 0.80552(13) 0.81569(15) 0.36168(12) 0.0681(4) Uani 1 1 d . . . . .
F3 F 0.06395(13) 0.78798(15) 0.18777(10) 0.0638(4) Uani 1 1 d . . . . .
F4 F 0.07870(15) 0.54930(14) 0.33801(13) 0.0677(4) Uani 1 1 d . . . . .
F14 F 0.05287(14) 0.34882(15) 0.96704(12) 0.0688(4) Uani 1 1 d . . . . .
F2 F 0.18167(15) 0.97740(13) 0.23428(12) 0.0693(4) Uani 1 1 d . . . . .
F8 F 0.94510(11) 0.76690(16) 0.55431(14) 0.0718(4) Uani 1 1 d . . . . .
F13 F 0.24961(17) 0.15946(13) 1.00778(12) 0.0738(4) Uani 1 1 d . . . . .
N1 N 0.26277(13) 0.80228(13) 0.72707(12) 0.0325(3) Uani 1 1 d . . . . .
N2 N 0.16695(16) 0.86905(16) 0.67853(16) 0.0460(4) Uani 1 1 d . . . . .
C1 C 0.26109(15) 0.71152(16) 0.49457(14) 0.0309(3) Uani 1 1 d . . . . .
C13 C 0.32308(16) 0.50787(16) 0.75814(14) 0.0308(3) Uani 1 1 d . . . . .
C7 C 0.54439(15) 0.71288(15) 0.60953(15) 0.0309(3) Uani 1 1 d . . . . .
C14 C 0.41785(18) 0.40765(16) 0.78199(15) 0.0350(4) Uani 1 1 d . . . . .
C8 C 0.61213(17) 0.75688(16) 0.49514(16) 0.0357(4) Uani 1 1 d . . . . .
C18 C 0.20006(17) 0.48251(18) 0.82198(16) 0.0367(4) Uani 1 1 d . . . . .
C2 C 0.20156(17) 0.61959(17) 0.46393(16) 0.0362(4) Uani 1 1 d . . . . .
C6 C 0.25175(17) 0.83148(17) 0.41290(16) 0.0381(4) Uani 1 1 d . . . . .
C4 C 0.12897(18) 0.7635(2) 0.28587(16) 0.0450(5) Uani 1 1 d . . . . .
C12 C 0.62183(16) 0.68864(17) 0.70338(15) 0.0344(4) Uani 1 1 d . . . . .
C3 C 0.13619(19) 0.6424(2) 0.36254(17) 0.0436(4) Uani 1 1 d . . . . .
C15 C 0.3957(2) 0.29078(17) 0.86390(17) 0.0429(4) Uani 1 1 d . . . . .
C9 C 0.74481(18) 0.77571(19) 0.47565(18) 0.0440(4) Uani 1 1 d . . . . .
C5 C 0.18758(19) 0.8589(2) 0.31033(16) 0.0462(5) Uani 1 1 d . . . . .
C21 C 0.29594(18) 0.67919(17) 0.98717(16) 0.0386(4) Uani 1 1 d . . . . .
H21A H 0.312773 0.691389 1.064606 0.058 Uiso 1 1 calc R U . . .
H21B H 0.367854 0.623820 0.959374 0.058 Uiso 1 1 calc R U . . .
H21C H 0.212434 0.639351 0.998353 0.058 Uiso 1 1 calc R U . . .
C16 C 0.2728(2) 0.27192(18) 0.92685(17) 0.0484(5) Uani 1 1 d . . . . .
C11 C 0.75434(17) 0.70734(19) 0.68904(18) 0.0419(4) Uani 1 1 d . . . . .
C19 C 0.4360(2) 0.92527(19) 0.83739(18) 0.0457(4) Uani 1 1 d . . . . .
H19A H 0.448243 0.954930 0.907529 0.069 Uiso 1 1 calc R U . . .
H19B H 0.426236 0.998975 0.766635 0.069 Uiso 1 1 calc R U . . .
H19C H 0.512870 0.869369 0.819393 0.069 Uiso 1 1 calc R U . . .
C20 C 0.1363(2) 0.93569(19) 0.90590(18) 0.0471(5) Uani 1 1 d . . . . .
H20A H 0.057983 0.890276 0.909633 0.071 Uiso 1 1 calc R U . . .
H20B H 0.132999 1.016261 0.841566 0.071 Uiso 1 1 calc R U . . .
H20C H 0.138521 0.953597 0.984195 0.071 Uiso 1 1 calc R U . . .
C17 C 0.1733(2) 0.3672(2) 0.90616(17) 0.0471(5) Uani 1 1 d . . . . .
N3 N 0.0821(2) 0.9283(2) 0.6357(2) 0.0811(8) Uani 1 1 d . . . . .
C10 C 0.81564(17) 0.7509(2) 0.5726(2) 0.0464(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.9925(14) . ?
Al1 C1 1.9877(17) . ?
Al1 C13 1.9832(16) . ?
Al1 C7 1.9933(16) . ?
Si1 N1 1.8653(15) . ?
Si1 C21 1.8465(18) . ?
Si1 C19 1.851(2) . ?
Si1 C20 1.848(2) . ?
F11 C14 1.355(2) . ?
F10 C12 1.360(2) . ?
F6 C8 1.352(2) . ?
F15 C18 1.350(2) . ?
F5 C2 1.350(2) . ?
F1 C6 1.354(2) . ?
F9 C11 1.335(2) . ?
F12 C15 1.347(2) . ?
F7 C9 1.347(2) . ?
F3 C4 1.341(2) . ?
F4 C3 1.344(2) . ?
F14 C17 1.340(2) . ?
F2 C5 1.346(2) . ?
F8 C10 1.339(2) . ?
F13 C16 1.340(2) . ?
N1 N2 1.258(2) . ?
N2 N3 1.113(2) . ?
C1 C2 1.380(3) . ?
C1 C6 1.385(2) . ?
C13 C14 1.377(2) . ?
C13 C18 1.384(2) . ?
C7 C8 1.384(2) . ?
C7 C12 1.381(2) . ?
C14 C15 1.379(2) . ?
C8 C9 1.378(3) . ?
C18 C17 1.385(3) . ?
C2 C3 1.378(3) . ?
C6 C5 1.378(3) . ?
C4 C3 1.371(3) . ?
C4 C5 1.371(3) . ?
C12 C11 1.378(2) . ?
C15 C16 1.371(3) . ?
C9 C10 1.366(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 C17 1.372(3) . ?
C11 C10 1.377(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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 C7 106.44(7) . . ?
C1 Al1 N1 102.90(6) . . ?
C1 Al1 C7 115.33(7) . . ?
C13 Al1 N1 104.31(6) . . ?
C13 Al1 C1 113.46(7) . . ?
C13 Al1 C7 112.93(7) . . ?
C21 Si1 N1 106.42(8) . . ?
C21 Si1 C19 115.94(9) . . ?
C21 Si1 C20 111.97(9) . . ?
C19 Si1 N1 105.12(8) . . ?
C20 Si1 N1 104.33(8) . . ?
C20 Si1 C19 111.95(10) . . ?
Si1 N1 Al1 132.06(8) . . ?
N2 N1 Al1 115.57(12) . . ?
N2 N1 Si1 112.29(11) . . ?
N3 N2 N1 179.8(2) . . ?
C2 C1 Al1 123.58(12) . . ?
C2 C1 C6 114.19(16) . . ?
C6 C1 Al1 122.23(13) . . ?
C14 C13 Al1 124.15(12) . . ?
C14 C13 C18 114.76(15) . . ?
C18 C13 Al1 121.08(13) . . ?
C8 C7 Al1 124.77(13) . . ?
C12 C7 Al1 121.16(12) . . ?
C12 C7 C8 113.99(15) . . ?
F11 C14 C13 120.13(14) . . ?
F11 C14 C15 115.93(16) . . ?
C13 C14 C15 123.93(17) . . ?
F6 C8 C7 120.11(15) . . ?
F6 C8 C9 116.43(15) . . ?
C9 C8 C7 123.44(17) . . ?
F15 C18 C13 119.05(15) . . ?
F15 C18 C17 117.53(16) . . ?
C13 C18 C17 123.43(18) . . ?
F5 C2 C1 119.75(15) . . ?
F5 C2 C3 116.05(16) . . ?
C3 C2 C1 124.20(17) . . ?
F1 C6 C1 118.65(16) . . ?
F1 C6 C5 117.64(16) . . ?
C5 C6 C1 123.70(18) . . ?
F3 C4 C3 119.7(2) . . ?
F3 C4 C5 120.49(19) . . ?
C5 C4 C3 119.81(17) . . ?
F10 C12 C7 118.87(14) . . ?
F10 C12 C11 116.23(16) . . ?
C11 C12 C7 124.90(16) . . ?
F4 C3 C2 121.58(18) . . ?
F4 C3 C4 119.55(17) . . ?
C4 C3 C2 118.87(19) . . ?
F12 C15 C14 120.64(18) . . ?
F12 C15 C16 120.51(17) . . ?
C16 C15 C14 118.85(18) . . ?
F7 C9 C8 120.44(18) . . ?
F7 C9 C10 119.88(17) . . ?
C10 C9 C8 119.67(17) . . ?
F2 C5 C6 121.0(2) . . ?
F2 C5 C4 119.75(18) . . ?
C4 C5 C6 119.22(17) . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F13 C16 C15 119.8(2) . . ?
F13 C16 C17 120.0(2) . . ?
C15 C16 C17 120.19(16) . . ?
F9 C11 C12 121.52(17) . . ?
F9 C11 C10 120.44(16) . . ?
C10 C11 C12 118.03(18) . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F14 C17 C18 120.9(2) . . ?
F14 C17 C16 120.34(18) . . ?
C16 C17 C18 118.81(17) . . ?
F8 C10 C9 120.02(18) . . ?
F8 C10 C11 120.01(19) . . ?
C9 C10 C11 119.96(16) . . ?

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 C1 C2 F5 0.0(2) . . . . ?
Al1 C1 C2 C3 179.87(14) . . . . ?
Al1 C1 C6 F1 -1.0(2) . . . . ?
Al1 C1 C6 C5 -179.93(14) . . . . ?
Al1 C13 C14 F11 -1.3(2) . . . . ?
Al1 C13 C14 C15 179.45(14) . . . . ?
Al1 C13 C18 F15 0.9(2) . . . . ?
Al1 C13 C18 C17 -178.70(14) . . . . ?
Al1 C7 C8 F6 1.3(2) . . . . ?
Al1 C7 C8 C9 -177.04(14) . . . . ?
Al1 C7 C12 F10 -1.7(2) . . . . ?
Al1 C7 C12 C11 178.04(15) . . . . ?
F11 C14 C15 F12 0.0(2) . . . . ?
F11 C14 C15 C16 -179.82(16) . . . . ?
F10 C12 C11 F9 -0.4(3) . . . . ?
F10 C12 C11 C10 178.32(17) . . . . ?
F6 C8 C9 F7 -0.1(3) . . . . ?
F6 C8 C9 C10 -178.69(17) . . . . ?
F15 C18 C17 F14 -0.9(3) . . . . ?
F15 C18 C17 C16 179.51(16) . . . . ?
F5 C2 C3 F4 0.6(3) . . . . ?
F5 C2 C3 C4 -179.98(16) . . . . ?
F1 C6 C5 F2 1.0(3) . . . . ?
F1 C6 C5 C4 -178.99(16) . . . . ?
F9 C11 C10 F8 0.7(3) . . . . ?
F9 C11 C10 C9 179.51(19) . . . . ?
F12 C15 C16 F13 0.8(3) . . . . ?
F12 C15 C16 C17 -178.42(17) . . . . ?
F7 C9 C10 F8 0.3(3) . . . . ?
F7 C9 C10 C11 -178.55(19) . . . . ?
F3 C4 C3 F4 0.4(3) . . . . ?
F3 C4 C3 C2 -178.96(16) . . . . ?
F3 C4 C5 F2 -1.1(3) . . . . ?
F3 C4 C5 C6 178.89(16) . . . . ?
F13 C16 C17 F14 0.4(3) . . . . ?
F13 C16 C17 C18 -179.99(17) . . . . ?
C1 C2 C3 F4 -179.22(17) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C1 C6 C5 F2 179.95(16) . . . . ?
C1 C6 C5 C4 0.0(3) . . . . ?
C13 C14 C15 F12 179.34(16) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C13 C18 C17 F14 178.72(16) . . . . ?
C13 C18 C17 C16 -0.9(3) . . . . ?
C7 C8 C9 F7 178.30(17) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C7 C12 C11 F9 179.84(17) . . . . ?
C7 C12 C11 C10 -1.4(3) . . . . ?
C14 C13 C18 F15 -178.69(15) . . . . ?
C14 C13 C18 C17 1.7(3) . . . . ?
C14 C15 C16 F13 -179.32(16) . . . . ?
C14 C15 C16 C17 1.4(3) . . . . ?
C8 C7 C12 F10 -178.58(15) . . . . ?
C8 C7 C12 C11 1.1(3) . . . . ?
C8 C9 C10 F8 178.85(18) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C18 C13 C14 F11 178.25(15) . . . . ?
C18 C13 C14 C15 -1.0(3) . . . . ?
C2 C1 C6 F1 179.77(15) . . . . ?
C2 C1 C6 C5 0.8(3) . . . . ?
C6 C1 C2 F5 179.27(15) . . . . ?
C6 C1 C2 C3 -0.9(3) . . . . ?
C12 C7 C8 F6 178.08(15) . . . . ?
C12 C7 C8 C9 -0.3(3) . . . . ?
C12 C11 C10 F8 -178.06(18) . . . . ?
C12 C11 C10 C9 0.8(3) . . . . ?
C3 C4 C5 F2 179.27(17) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C15 C16 C17 F14 179.61(17) . . . . ?
C15 C16 C17 C18 -0.8(3) . . . . ?
C5 C4 C3 F4 -179.91(17) . . . . ?
C5 C4 C3 C2 0.7(3) . . . . ?
C21 Si1 N1 Al1 -47.50(12) . . . . ?
C21 Si1 N1 N2 128.98(14) . . . . ?
C19 Si1 N1 Al1 76.00(12) . . . . ?
C19 Si1 N1 N2 -107.52(14) . . . . ?
C20 Si1 N1 Al1 -166.04(11) . . . . ?
C20 Si1 N1 N2 10.43(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fff
_database_code_depnum_ccdc_archive 'CCDC 2356544'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2024-05-20 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2024-05-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H20 Al2 F20 N6 O4, C6 H6'
_chemical_formula_sum            'C52 H26 Al2 F20 N6 O4'
_chemical_formula_weight         1232.75
_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'
N N 0.0311 0.0180 '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                   9.6882(2)
_cell_length_b                   11.7436(3)
_cell_length_c                   12.2421(3)
_cell_angle_alpha                70.2630(10)
_cell_angle_beta                 81.3600(10)
_cell_angle_gamma                76.2790(10)
_cell_volume                     1269.85(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.15
_cell_measurement_theta_min      5.78
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.681
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1062 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.9085.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             618
_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  0.0423
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35775
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.332
_diffrn_reflns_theta_min         4.082
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.981
_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                4366
_reflns_number_total             4558
_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         0.319
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4558
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0392
_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)+(0.0532P)²+0.8113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1074
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00U(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C013(H013), C014(H014),
 C015(H015), C016(H016)
2.c Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C)
;
_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
Al01 Al 0.13466(5) 0.33054(4) 0.55920(4) 0.02132(14) Uani 1 1 d . . . . .
F002 F 0.11589(12) 0.14038(10) 0.81762(9) 0.0361(3) Uani 1 1 d . . . . .
F003 F -0.04949(11) 0.21651(9) 0.45044(9) 0.0326(2) Uani 1 1 d . . . . .
F004 F 0.38336(11) 0.12375(9) 0.67486(10) 0.0354(3) Uani 1 1 d . . . . .
F005 F 0.25999(12) 0.55915(9) 0.56444(10) 0.0342(3) Uani 1 1 d . . . . .
F006 F -0.17903(12) 0.02226(11) 0.54228(11) 0.0398(3) Uani 1 1 d . . . . .
F007 F -0.15512(13) -0.11682(11) 0.76867(12) 0.0459(3) Uani 1 1 d . . . . .
F008 F 0.50564(14) 0.56200(12) 0.64052(12) 0.0481(3) Uani 1 1 d . . . . .
O009 O 0.26257(12) 0.24049(11) 0.45385(10) 0.0261(3) Uani 1 1 d . . . . .
F00A F -0.00918(14) -0.05466(11) 0.90626(10) 0.0454(3) Uani 1 1 d . . . . .
F00B F 0.62808(12) 0.12805(12) 0.74566(11) 0.0485(3) Uani 1 1 d . . . . .
O00C O 0.34378(13) 0.25816(11) 0.26842(11) 0.0309(3) Uani 1 1 d . . . . .
F00D F 0.69136(13) 0.34708(15) 0.73061(13) 0.0579(4) Uani 1 1 d . . . . .
N00E N 0.08997(14) 0.44588(12) 0.40514(12) 0.0222(3) Uani 1 1 d . . . . .
N00F N 0.00438(14) 0.55460(12) 0.36385(12) 0.0234(3) Uani 1 1 d . . . . .
N00G N 0.01628(15) 0.59350(14) 0.24850(12) 0.0273(3) Uani 1 1 d . . . . .
C00H C 0.30914(17) 0.34124(15) 0.61911(14) 0.0220(3) Uani 1 1 d . . . . .
C00I C 0.26163(17) 0.29611(15) 0.34800(15) 0.0237(3) Uani 1 1 d . . . . .
C00J C 0.03670(17) 0.18860(15) 0.63039(15) 0.0245(3) Uani 1 1 d . . . . .
C00K C 0.16030(17) 0.41390(15) 0.31219(14) 0.0238(3) Uani 1 1 d . . . . .
C00L C 0.34732(18) 0.44925(16) 0.61238(15) 0.0251(3) Uani 1 1 d . . . . .
C00M C -0.10404(18) 0.05159(16) 0.60932(17) 0.0298(4) Uani 1 1 d . . . . .
C00N C 0.40841(18) 0.23559(16) 0.66573(15) 0.0263(4) Uani 1 1 d . . . . .
C00O C 0.11345(18) 0.50789(16) 0.21240(15) 0.0265(4) Uani 1 1 d . . . . .
C00P C -0.03909(18) 0.15248(15) 0.56505(15) 0.0255(4) Uani 1 1 d . . . . .
C00Q C 0.04329(18) 0.11513(16) 0.74546(16) 0.0277(4) Uani 1 1 d . . . . .
C00R C 0.4734(2) 0.45378(18) 0.64949(16) 0.0326(4) Uani 1 1 d . . . . .
C00S C -0.09244(19) -0.01880(16) 0.72399(17) 0.0324(4) Uani 1 1 d . . . . .
C00T C -0.0190(2) 0.01330(17) 0.79375(17) 0.0324(4) Uani 1 1 d . . . . .
C00U C 0.4449(2) 0.13773(18) 0.30830(18) 0.0346(4) Uani 1 1 d . . . . .
H00A H 0.398544 0.080406 0.374752 0.042 Uiso 1 1 calc R U . . .
H00B H 0.469783 0.100780 0.244461 0.042 Uiso 1 1 calc R U . . .
C00V C 0.53564(19) 0.23486(18) 0.70297(16) 0.0329(4) Uani 1 1 d . . . . .
C00W C 0.1496(2) 0.52865(18) 0.08669(16) 0.0327(4) Uani 1 1 d . . . . .
C00X C 0.56767(19) 0.3450(2) 0.69517(17) 0.0372(4) Uani 1 1 d . . . . .
C00Y C 0.1901(2) 0.4317(2) 0.04005(18) 0.0407(5) Uani 1 1 d . . . . .
H00Y H 0.199913 0.348709 0.089886 0.049 Uiso 1 1 calc R U . . .
C00Z C 0.2012(3) 0.5768(2) -0.15243(19) 0.0529(6) Uani 1 1 d . . . . .
H00Z H 0.220365 0.593542 -0.234144 0.063 Uiso 1 1 calc R U . . .
C010 C 0.1333(3) 0.6490(2) 0.01253(19) 0.0474(5) Uani 1 1 d . . . . .
H010 H 0.104524 0.715940 0.043294 0.057 Uiso 1 1 calc R U . . .
C011 C 0.2161(3) 0.4566(2) -0.07978(19) 0.0495(6) Uani 1 1 d . . . . .
H011 H 0.244232 0.390480 -0.111669 0.059 Uiso 1 1 calc R U . . .
C012 C 0.5764(3) 0.1542(2) 0.3442(3) 0.0648(8) Uani 1 1 d . . . . .
H01A H 0.621453 0.211984 0.278853 0.097 Uiso 1 1 calc R U . . .
H01B H 0.642537 0.074319 0.367714 0.097 Uiso 1 1 calc R U . . .
H01C H 0.552296 0.187064 0.409894 0.097 Uiso 1 1 calc R U . . .
C013 C 0.1589(3) 0.6716(2) -0.1065(2) 0.0575(7) Uani 1 1 d . . . . .
H013 H 0.146762 0.754387 -0.156921 0.069 Uiso 1 1 calc R U . . .
C014 C 0.6280(3) -0.0827(4) 1.0169(2) 0.0750(9) Uani 1 1 d . . . . .
H014 H 0.716316 -0.139883 1.028601 0.090 Uiso 1 1 calc R U . . .
C015 C 0.6183(4) 0.0331(4) 1.0217(2) 0.0770(9) Uani 1 1 d . . . . .
H015 H 0.699385 0.056316 1.036528 0.092 Uiso 1 1 calc R U . . .
C016 C 0.5123(4) -0.1184(4) 0.9956(2) 0.0798(10) Uani 1 1 d . . . . .
H016 H 0.520141 -0.199453 0.992522 0.096 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
Al01 O009 2.0339(12) . ?
Al01 N00E 1.9547(14) . ?
Al01 N00F 2.0337(15) 2_566 ?
Al01 C00H 1.9866(17) . ?
Al01 C00J 1.9899(17) . ?
F002 C00Q 1.351(2) . ?
F003 C00P 1.356(2) . ?
F004 C00N 1.357(2) . ?
F005 C00L 1.359(2) . ?
F006 C00M 1.345(2) . ?
F007 C00S 1.342(2) . ?
F008 C00R 1.345(2) . ?
O009 C00I 1.239(2) . ?
F00A C00T 1.343(2) . ?
F00B C00V 1.347(2) . ?
O00C C00I 1.293(2) . ?
O00C C00U 1.489(2) . ?
F00D C00X 1.342(2) . ?
N00E N00F 1.3270(19) . ?
N00E C00K 1.355(2) . ?
N00F N00G 1.325(2) . ?
N00G C00O 1.348(2) . ?
C00H C00L 1.377(2) . ?
C00H C00N 1.382(2) . ?
C00I C00K 1.464(2) . ?
C00J C00P 1.383(2) . ?
C00J C00Q 1.383(3) . ?
C00K C00O 1.391(2) . ?
C00L C00R 1.384(3) . ?
C00M C00P 1.382(2) . ?
C00M C00S 1.373(3) . ?
C00N C00V 1.374(3) . ?
C00O C00W 1.475(2) . ?
C00Q C00T 1.379(3) . ?
C00R C00X 1.377(3) . ?
C00S C00T 1.380(3) . ?
C00U H00A 0.9900 . ?
C00U H00B 0.9900 . ?
C00U C012 1.483(3) . ?
C00V C00X 1.370(3) . ?
C00W C00Y 1.392(3) . ?
C00W C010 1.384(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C011 1.391(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C011 1.377(3) . ?
C00Z C013 1.365(4) . ?
C010 H010 0.9500 . ?
C010 C013 1.384(3) . ?
C011 H011 0.9500 . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C015 1.361(5) . ?
C014 C016 1.373(5) . ?
C015 H015 0.9500 . ?
C015 C016 1.409(5) 2_657 ?
C016 H016 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
N00E Al01 O009 78.59(5) . . ?
N00E Al01 N00F 90.65(6) . 2_566 ?
N00E Al01 C00H 115.73(6) . . ?
N00E Al01 C00J 120.12(7) . . ?
N00F Al01 O009 169.24(6) 2_566 . ?
C00H Al01 O009 88.28(6) . . ?
C00H Al01 N00F 96.41(6) . 2_566 ?
C00H Al01 C00J 122.61(7) . . ?
C00J Al01 O009 90.40(6) . . ?
C00J Al01 N00F 95.16(6) . 2_566 ?
C00I O009 Al01 115.94(11) . . ?
C00I O00C C00U 116.86(14) . . ?
N00F N00E Al01 136.05(11) . . ?
N00F N00E C00K 107.01(13) . . ?
C00K N00E Al01 116.94(11) . . ?
N00E N00F Al01 133.29(11) . 2_566 ?
N00G N00F Al01 115.83(10) . 2_566 ?
N00G N00F N00E 110.88(13) . . ?
N00F N00G C00O 107.98(14) . . ?
C00L C00H Al01 125.14(12) . . ?
C00L C00H C00N 114.38(15) . . ?
C00N C00H Al01 120.35(12) . . ?
O009 C00I O00C 124.81(15) . . ?
O009 C00I C00K 116.70(15) . . ?
O00C C00I C00K 118.49(15) . . ?
C00P C00J Al01 121.46(13) . . ?
C00P C00J C00Q 114.58(15) . . ?
C00Q C00J Al01 123.90(13) . . ?
N00E C00K C00I 111.64(14) . . ?
N00E C00K C00O 107.55(14) . . ?
C00O C00K C00I 140.77(16) . . ?
F005 C00L C00H 119.52(15) . . ?
F005 C00L C00R 116.75(15) . . ?
C00H C00L C00R 123.71(16) . . ?
F006 C00M C00P 121.08(17) . . ?
F006 C00M C00S 119.77(16) . . ?
C00S C00M C00P 119.15(16) . . ?
F004 C00N C00H 119.63(15) . . ?
F004 C00N C00V 116.06(15) . . ?
C00V C00N C00H 124.31(17) . . ?
N00G C00O C00K 106.58(15) . . ?
N00G C00O C00W 119.56(15) . . ?
C00K C00O C00W 133.86(16) . . ?
F003 C00P C00J 119.44(15) . . ?
F003 C00P C00M 116.91(15) . . ?
C00M C00P C00J 123.64(17) . . ?
F002 C00Q C00J 120.03(15) . . ?
F002 C00Q C00T 115.91(16) . . ?
C00T C00Q C00J 124.06(17) . . ?
F008 C00R C00L 121.25(18) . . ?
F008 C00R C00X 119.80(17) . . ?
C00X C00R C00L 118.94(17) . . ?
F007 C00S C00M 120.04(17) . . ?
F007 C00S C00T 120.12(17) . . ?
C00M C00S C00T 119.82(16) . . ?
F00A C00T C00Q 121.45(17) . . ?
F00A C00T C00S 119.81(17) . . ?
C00Q C00T C00S 118.74(17) . . ?
O00C C00U H00A 109.5 . . ?
O00C C00U H00B 109.5 . . ?
H00A C00U H00B 108.0 . . ?
C012 C00U O00C 110.89(16) . . ?
C012 C00U H00A 109.5 . . ?
C012 C00U H00B 109.5 . . ?
F00B C00V C00N 120.81(18) . . ?
F00B C00V C00X 120.34(17) . . ?
C00X C00V C00N 118.85(17) . . ?
C00Y C00W C00O 122.10(17) . . ?
C010 C00W C00O 118.49(17) . . ?
C010 C00W C00Y 119.27(18) . . ?
F00D C00X C00R 120.07(19) . . ?
F00D C00X C00V 120.12(19) . . ?
C00V C00X C00R 119.80(17) . . ?
C00W C00Y H00Y 120.1 . . ?
C011 C00Y C00W 119.8(2) . . ?
C011 C00Y H00Y 120.1 . . ?
C011 C00Z H00Z 120.2 . . ?
C013 C00Z H00Z 120.2 . . ?
C013 C00Z C011 119.7(2) . . ?
C00W C010 H010 120.0 . . ?
C013 C010 C00W 119.9(2) . . ?
C013 C010 H010 120.0 . . ?
C00Y C011 H011 119.8 . . ?
C00Z C011 C00Y 120.3(2) . . ?
C00Z C011 H011 119.8 . . ?
C00U C012 H01A 109.5 . . ?
C00U C012 H01B 109.5 . . ?
C00U C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00Z C013 C010 121.0(2) . . ?
C00Z C013 H013 119.5 . . ?
C010 C013 H013 119.5 . . ?
C015 C014 H014 119.4 . . ?
C015 C014 C016 121.1(3) . . ?
C016 C014 H014 119.4 . . ?
C014 C015 H015 120.1 . . ?
C014 C015 C016 119.8(4) . 2_657 ?
C016 C015 H015 120.1 2_657 . ?
C014 C016 C015 119.1(4) . 2_657 ?
C014 C016 H016 120.5 . . ?
C015 C016 H016 120.5 2_657 . ?

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
Al01 O009 C00I O00C 174.32(13) . . . . ?
Al01 O009 C00I C00K -5.03(18) . . . . ?
Al01 N00E N00F Al01 0.6(2) . . . 2_566 ?
Al01 N00E N00F N00G 179.82(12) . . . . ?
Al01 N00E C00K C00I -1.34(17) . . . . ?
Al01 N00E C00K C00O -179.79(11) . . . . ?
Al01 N00F N00G C00O 179.09(11) 2_566 . . . ?
Al01 C00H C00L F005 1.9(2) . . . . ?
Al01 C00H C00L C00R -176.47(13) . . . . ?
Al01 C00H C00N F004 -2.7(2) . . . . ?
Al01 C00H C00N C00V 176.09(14) . . . . ?
Al01 C00J C00P F003 -1.3(2) . . . . ?
Al01 C00J C00P C00M 177.28(13) . . . . ?
Al01 C00J C00Q F002 2.1(2) . . . . ?
Al01 C00J C00Q C00T -176.90(14) . . . . ?
F002 C00Q C00T F00A 1.0(3) . . . . ?
F002 C00Q C00T C00S -178.78(16) . . . . ?
F004 C00N C00V F00B 0.0(3) . . . . ?
F004 C00N C00V C00X 179.51(16) . . . . ?
F005 C00L C00R F008 1.4(3) . . . . ?
F005 C00L C00R C00X -177.89(16) . . . . ?
F006 C00M C00P F003 -2.8(2) . . . . ?
F006 C00M C00P C00J 178.57(15) . . . . ?
F006 C00M C00S F007 0.4(3) . . . . ?
F006 C00M C00S C00T -178.12(16) . . . . ?
F007 C00S C00T F00A 0.7(3) . . . . ?
F007 C00S C00T C00Q -179.49(16) . . . . ?
F008 C00R C00X F00D 0.0(3) . . . . ?
F008 C00R C00X C00V -179.18(17) . . . . ?
O009 C00I C00K N00E 4.2(2) . . . . ?
O009 C00I C00K C00O -178.1(2) . . . . ?
F00B C00V C00X F00D -0.3(3) . . . . ?
F00B C00V C00X C00R 178.87(17) . . . . ?
O00C C00I C00K N00E -175.16(14) . . . . ?
O00C C00I C00K C00O 2.5(3) . . . . ?
N00E N00F N00G C00O -0.29(18) . . . . ?
N00E C00K C00O N00G -0.03(19) . . . . ?
N00E C00K C00O C00W 179.05(19) . . . . ?
N00F N00E C00K C00I 178.31(13) . . . . ?
N00F N00E C00K C00O -0.14(18) . . . . ?
N00F N00G C00O C00K 0.19(18) . . . . ?
N00F N00G C00O C00W -179.05(15) . . . . ?
N00G C00O C00W C00Y -148.86(19) . . . . ?
N00G C00O C00W C010 26.7(3) . . . . ?
C00H C00L C00R F008 179.77(16) . . . . ?
C00H C00L C00R C00X 0.5(3) . . . . ?
C00H C00N C00V F00B -178.86(16) . . . . ?
C00H C00N C00V C00X 0.7(3) . . . . ?
C00I O00C C00U C012 -83.9(2) . . . . ?
C00I C00K C00O N00G -177.7(2) . . . . ?
C00I C00K C00O C00W 1.3(4) . . . . ?
C00J C00Q C00T F00A -179.95(16) . . . . ?
C00J C00Q C00T C00S 0.3(3) . . . . ?
C00K N00E N00F Al01 -178.96(12) . . . 2_566 ?
C00K N00E N00F N00G 0.27(17) . . . . ?
C00K C00O C00W C00Y 32.2(3) . . . . ?
C00K C00O C00W C010 -152.3(2) . . . . ?
C00L C00H C00N F004 -178.91(14) . . . . ?
C00L C00H C00N C00V -0.1(3) . . . . ?
C00L C00R C00X F00D 179.28(17) . . . . ?
C00L C00R C00X C00V 0.1(3) . . . . ?
C00M C00S C00T F00A 179.18(16) . . . . ?
C00M C00S C00T C00Q -1.0(3) . . . . ?
C00N C00H C00L F005 177.85(14) . . . . ?
C00N C00H C00L C00R -0.5(2) . . . . ?
C00N C00V C00X F00D -179.82(17) . . . . ?
C00N C00V C00X C00R -0.7(3) . . . . ?
C00O C00W C00Y C011 176.7(2) . . . . ?
C00O C00W C010 C013 -176.5(2) . . . . ?
C00P C00J C00Q F002 179.21(15) . . . . ?
C00P C00J C00Q C00T 0.2(3) . . . . ?
C00P C00M C00S F007 179.77(16) . . . . ?
C00P C00M C00S C00T 1.3(3) . . . . ?
C00Q C00J C00P F003 -178.53(14) . . . . ?
C00Q C00J C00P C00M 0.1(2) . . . . ?
C00S C00M C00P F003 177.80(15) . . . . ?
C00S C00M C00P C00J -0.8(3) . . . . ?
C00U O00C C00I O009 0.9(2) . . . . ?
C00U O00C C00I C00K -179.74(14) . . . . ?
C00W C00Y C011 C00Z -0.4(4) . . . . ?
C00W C010 C013 C00Z -0.5(4) . . . . ?
C00Y C00W C010 C013 -0.8(4) . . . . ?
C010 C00W C00Y C011 1.2(3) . . . . ?
C011 C00Z C013 C010 1.3(4) . . . . ?
C013 C00Z C011 C00Y -0.9(4) . . . . ?
C015 C014 C016 C015 0.0(5) . . . 2_657 ?
C016 C014 C015 C016 0.0(5) . . . 2_657 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1f
_database_code_depnum_ccdc_archive 'CCDC 2329990'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2024-01-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H16 Al2 F20 N6 O2'
_chemical_formula_sum            'C32 H16 Al2 F20 N6 O2'
_chemical_formula_weight         950.47
_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'
N N 0.0311 0.0180 '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                   9.2131(3)
_cell_length_b                   10.4091(3)
_cell_length_c                   11.8882(4)
_cell_angle_alpha                67.1200(10)
_cell_angle_beta                 84.917(2)
_cell_angle_gamma                82.702(2)
_cell_volume                     1040.91(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9011
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.33
_cell_measurement_theta_min      4.63
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.819
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1173 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.9027.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_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  0.0403
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17314
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.329
_diffrn_reflns_theta_min         4.634
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.984
_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                3409
_reflns_number_total             3766
_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       '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         0.318
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3766
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.123
_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)+(0.0931P)²+0.4304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1467
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C00J-C00U \\sim C00J-C1
 with sigma of 0.02
 C00R-C00V \\sim C00R-C00W
 with sigma of 0.02
 C00U-C00V \\sim C1-C00W
 with sigma of 0.02
 C00J-C00V \\sim C00J-C00W
 with sigma of 0.04
 C00R-C00U \\sim C00R-C1
 with sigma of 0.04
3. Others
 Sof(H00C)=Sof(H00D)=Sof(H00G)=Sof(H00H)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C00W)=
 Sof(H00M)=Sof(H00N)=1-FVAR(1)
 Sof(H00A)=Sof(H00B)=Sof(H00E)=Sof(H00F)=Sof(C00U)=Sof(H00I)=Sof(H00J)=
 Sof(C00V)=Sof(H00K)=Sof(H00L)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00B), C00J(H00C,H00D), C00R(H00E,H00F), C00R(H00G,H00H), C00U(H00I,
 H00J), C00V(H00K,H00L), C1(H1A,H1B), C00W(H00M,H00N)
;
_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
Al01 Al 0.40626(6) 0.40765(6) 0.61596(5) 0.02124(18) Uani 1 1 d . . . . .
F002 F 0.14757(15) 0.36516(14) 0.47603(13) 0.0370(3) Uani 1 1 d . . . . .
F003 F 0.56070(15) 0.10069(13) 0.69383(12) 0.0357(3) Uani 1 1 d . . . . .
F004 F 0.48721(19) -0.12829(14) 0.66653(14) 0.0463(4) Uani 1 1 d . . . . .
O005 O 0.20741(15) 0.45308(15) 0.67677(13) 0.0261(3) Uani 1 1 d . . . . .
F006 F 0.08176(18) 0.13859(18) 0.44268(16) 0.0524(4) Uani 1 1 d . . . . .
F007 F 0.39981(18) 0.16356(16) 0.87985(13) 0.0466(4) Uani 1 1 d . . . . .
F008 F 0.59390(18) 0.59812(14) 0.68864(13) 0.0433(4) Uani 1 1 d . . . . .
F009 F 0.70823(17) 0.56297(17) 0.90038(14) 0.0467(4) Uani 1 1 d . . . . .
F00A F 0.2495(2) -0.11021(16) 0.54087(16) 0.0542(4) Uani 1 1 d . . . . .
N00B N 0.39008(18) 0.58138(17) 0.47658(15) 0.0227(4) Uani 1 1 d . . . . .
F00C F 0.5148(2) 0.12870(19) 1.08906(14) 0.0603(5) Uani 1 1 d . . . . .
N00D N 0.27593(19) 0.64971(18) 0.43025(16) 0.0263(4) Uani 1 1 d . . . . .
F00E F 0.6711(2) 0.3268(2) 1.10197(14) 0.0553(4) Uani 1 1 d . . . . .
C00F C 0.3544(2) 0.2404(2) 0.59102(18) 0.0251(4) Uani 1 1 d . . . . .
C00G C 0.4932(2) 0.3829(2) 0.77299(18) 0.0247(4) Uani 1 1 d . . . . .
N00H N 0.1745(2) 0.7141(2) 0.3850(2) 0.0421(5) Uani 1 1 d . . . . .
C00I C 0.5735(2) 0.4779(2) 0.7863(2) 0.0293(5) Uani 1 1 d . . . . .
C00J C 0.1738(3) 0.5777(2) 0.7082(2) 0.0338(5) Uani 1 1 d D . . . .
H00A H 0.111218 0.652052 0.647322 0.041 Uiso 0.556(15) 1 calc R U P A 1
H00B H 0.264147 0.615843 0.715227 0.041 Uiso 0.556(15) 1 calc R U P A 1
H00C H 0.144545 0.660529 0.634430 0.041 Uiso 0.444(15) 1 calc R U P A 2
H00D H 0.261864 0.596288 0.739182 0.041 Uiso 0.444(15) 1 calc R U P A 2
C00K C 0.4370(2) 0.1124(2) 0.63495(19) 0.0282(4) Uani 1 1 d . . . . .
C00L C 0.2348(2) 0.2436(2) 0.5263(2) 0.0292(5) Uani 1 1 d . . . . .
C00M C 0.6334(2) 0.4642(3) 0.8933(2) 0.0336(5) Uani 1 1 d . . . . .
C00N C 0.4035(3) -0.0066(2) 0.6217(2) 0.0341(5) Uani 1 1 d . . . . .
C00O C 0.4778(3) 0.2647(2) 0.8802(2) 0.0325(5) Uani 1 1 d . . . . .
C00P C 0.1973(3) 0.1287(3) 0.5083(2) 0.0355(5) Uani 1 1 d . . . . .
C00Q C 0.2825(3) 0.0027(2) 0.5574(2) 0.0377(6) Uani 1 1 d . . . . .
C00R C 0.1099(3) 0.3473(3) 0.7513(3) 0.0421(6) Uani 1 1 d D . . . .
H00E H 0.061446 0.312959 0.698800 0.051 Uiso 0.556(15) 1 calc R U P A 1
H00F H 0.166521 0.266575 0.811811 0.051 Uiso 0.556(15) 1 calc R U P A 1
H00G H 0.162639 0.251978 0.780548 0.051 Uiso 0.444(15) 1 calc R U P A 2
H00H H 0.024870 0.348941 0.705188 0.051 Uiso 0.444(15) 1 calc R U P A 2
C00S C 0.5351(3) 0.2440(3) 0.9898(2) 0.0390(6) Uani 1 1 d . . . . .
C00T C 0.6140(3) 0.3445(3) 0.9963(2) 0.0381(5) Uani 1 1 d . . . . .
C00U C 0.0914(10) 0.5163(11) 0.8326(7) 0.042(2) Uani 0.556(15) 1 d D . P A 1
H00I H 0.160137 0.467032 0.899098 0.051 Uiso 0.556(15) 1 calc R U P A 1
H00J H 0.028145 0.590204 0.851607 0.051 Uiso 0.556(15) 1 calc R U P A 1
C00V C 0.0003(7) 0.4143(7) 0.8138(7) 0.0387(16) Uani 0.556(15) 1 d D . P A 1
H00K H -0.035613 0.345765 0.892577 0.046 Uiso 0.556(15) 1 calc R U P A 1
H00L H -0.083773 0.463835 0.762130 0.046 Uiso 0.556(15) 1 calc R U P A 1
C1 C 0.0522(12) 0.5532(10) 0.8037(11) 0.042(2) Uani 0.444(15) 1 d D . P A 2
H1A H -0.043634 0.594529 0.767090 0.050 Uiso 0.444(15) 1 calc R U P A 2
H1B H 0.068720 0.591936 0.864966 0.050 Uiso 0.444(15) 1 calc R U P A 2
C00W C 0.0616(13) 0.3947(7) 0.8591(8) 0.049(3) Uani 0.444(15) 1 d D . P A 2
H00M H -0.034694 0.362629 0.895354 0.059 Uiso 0.444(15) 1 calc R U P A 2
H00N H 0.134373 0.356229 0.923536 0.059 Uiso 0.444(15) 1 calc R U 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
Al01 O005 1.9783(15) . ?
Al01 N00B 2.0820(18) 2_666 ?
Al01 N00B 1.9193(17) . ?
Al01 C00F 1.996(2) . ?
Al01 C00G 2.008(2) . ?
F002 C00L 1.357(3) . ?
F003 C00K 1.358(3) . ?
F004 C00N 1.336(3) . ?
O005 C00J 1.474(2) . ?
O005 C00R 1.469(3) . ?
F006 C00P 1.345(3) . ?
F007 C00O 1.350(3) . ?
F008 C00I 1.356(3) . ?
F009 C00M 1.341(3) . ?
F00A C00Q 1.339(3) . ?
N00B N00D 1.234(2) . ?
F00C C00S 1.336(3) . ?
N00D N00H 1.123(3) . ?
F00E C00T 1.343(3) . ?
C00F C00K 1.378(3) . ?
C00F C00L 1.388(3) . ?
C00G C00I 1.372(3) . ?
C00G C00O 1.396(3) . ?
C00I C00M 1.380(3) . ?
C00J H00A 0.9900 . ?
C00J H00B 0.9900 . ?
C00J H00C 0.9900 . ?
C00J H00D 0.9900 . ?
C00J C00U 1.537(8) . ?
C00J C1 1.493(10) . ?
C00K C00N 1.382(3) . ?
C00L C00P 1.384(3) . ?
C00M C00T 1.384(4) . ?
C00N C00Q 1.379(4) . ?
C00O C00S 1.377(3) . ?
C00P C00Q 1.378(4) . ?
C00R H00E 0.9900 . ?
C00R H00F 0.9900 . ?
C00R H00G 0.9900 . ?
C00R H00H 0.9900 . ?
C00R C00V 1.466(6) . ?
C00R C00W 1.555(8) . ?
C00S C00T 1.376(4) . ?
C00U H00I 0.9900 . ?
C00U H00J 0.9900 . ?
C00U C00V 1.525(9) . ?
C00V H00K 0.9900 . ?
C00V H00L 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C00W 1.515(10) . ?
C00W H00M 0.9900 . ?
C00W H00N 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O005 Al01 N00B 164.24(7) . 2_666 ?
O005 Al01 C00F 94.52(8) . . ?
O005 Al01 C00G 91.62(7) . . ?
N00B Al01 O005 90.55(7) . . ?
N00B Al01 N00B 74.46(7) . 2_666 ?
N00B Al01 C00F 115.93(8) . . ?
N00B Al01 C00G 123.98(8) . . ?
C00F Al01 N00B 96.40(8) . 2_666 ?
C00F Al01 C00G 119.65(9) . . ?
C00G Al01 N00B 92.81(8) . 2_666 ?
C00J O005 Al01 120.59(12) . . ?
C00R O005 Al01 123.89(14) . . ?
C00R O005 C00J 108.61(16) . . ?
Al01 N00B Al01 105.54(7) . 2_666 ?
N00D N00B Al01 124.34(13) . 2_666 ?
N00D N00B Al01 126.73(14) . . ?
N00H N00D N00B 177.9(2) . . ?
C00K C00F Al01 122.34(16) . . ?
C00K C00F C00L 114.46(19) . . ?
C00L C00F Al01 123.19(15) . . ?
C00I C00G Al01 124.14(16) . . ?
C00I C00G C00O 113.30(19) . . ?
C00O C00G Al01 122.56(16) . . ?
F008 C00I C00G 118.63(19) . . ?
F008 C00I C00M 116.0(2) . . ?
C00G C00I C00M 125.3(2) . . ?
O005 C00J H00A 111.5 . . ?
O005 C00J H00B 111.5 . . ?
O005 C00J H00C 109.8 . . ?
O005 C00J H00D 109.8 . . ?
O005 C00J C00U 101.4(4) . . ?
O005 C00J C1 109.5(4) . . ?
H00A C00J H00B 109.3 . . ?
H00C C00J H00D 108.2 . . ?
C00U C00J H00A 111.5 . . ?
C00U C00J H00B 111.5 . . ?
C1 C00J H00C 109.8 . . ?
C1 C00J H00D 109.8 . . ?
F003 C00K C00F 118.85(19) . . ?
F003 C00K C00N 116.9(2) . . ?
C00F C00K C00N 124.2(2) . . ?
F002 C00L C00F 119.69(18) . . ?
F002 C00L C00P 116.4(2) . . ?
C00P C00L C00F 123.9(2) . . ?
F009 C00M C00I 122.2(2) . . ?
F009 C00M C00T 119.4(2) . . ?
C00I C00M C00T 118.4(2) . . ?
F004 C00N C00K 121.7(2) . . ?
F004 C00N C00Q 119.6(2) . . ?
C00Q C00N C00K 118.7(2) . . ?
F007 C00O C00G 119.30(19) . . ?
F007 C00O C00S 116.3(2) . . ?
C00S C00O C00G 124.4(2) . . ?
F006 C00P C00L 121.3(2) . . ?
F006 C00P C00Q 120.0(2) . . ?
C00Q C00P C00L 118.7(2) . . ?
F00A C00Q C00N 119.9(2) . . ?
F00A C00Q C00P 120.1(2) . . ?
C00P C00Q C00N 120.0(2) . . ?
O005 C00R H00E 110.2 . . ?
O005 C00R H00F 110.2 . . ?
O005 C00R H00G 111.3 . . ?
O005 C00R H00H 111.3 . . ?
O005 C00R C00W 102.2(4) . . ?
H00E C00R H00F 108.5 . . ?
H00G C00R H00H 109.2 . . ?
C00V C00R O005 107.4(3) . . ?
C00V C00R H00E 110.2 . . ?
C00V C00R H00F 110.2 . . ?
C00W C00R H00G 111.3 . . ?
C00W C00R H00H 111.3 . . ?
F00C C00S C00O 121.1(2) . . ?
F00C C00S C00T 119.9(2) . . ?
C00T C00S C00O 119.0(2) . . ?
F00E C00T C00M 120.3(2) . . ?
F00E C00T C00S 120.2(2) . . ?
C00S C00T C00M 119.5(2) . . ?
C00J C00U H00I 111.3 . . ?
C00J C00U H00J 111.3 . . ?
H00I C00U H00J 109.2 . . ?
C00V C00U C00J 102.5(5) . . ?
C00V C00U H00I 111.3 . . ?
C00V C00U H00J 111.3 . . ?
C00R C00V C00U 100.3(5) . . ?
C00R C00V H00K 111.7 . . ?
C00R C00V H00L 111.7 . . ?
C00U C00V H00K 111.7 . . ?
C00U C00V H00L 111.7 . . ?
H00K C00V H00L 109.5 . . ?
C00J C1 H1A 111.5 . . ?
C00J C1 H1B 111.5 . . ?
C00J C1 C00W 101.6(6) . . ?
H1A C1 H1B 109.3 . . ?
C00W C1 H1A 111.5 . . ?
C00W C1 H1B 111.5 . . ?
C00R C00W H00M 110.7 . . ?
C00R C00W H00N 110.7 . . ?
C1 C00W C00R 105.3(7) . . ?
C1 C00W H00M 110.7 . . ?
C1 C00W H00N 110.7 . . ?
H00M C00W H00N 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al01 O005 C00J C00U -133.3(4) . . . . ?
Al01 O005 C00J C1 -152.4(6) . . . . ?
Al01 O005 C00R C00V 159.9(4) . . . . ?
Al01 O005 C00R C00W 130.1(5) . . . . ?
Al01 C00F C00K F003 -2.2(3) . . . . ?
Al01 C00F C00K C00N 178.76(16) . . . . ?
Al01 C00F C00L F002 0.4(3) . . . . ?
Al01 C00F C00L C00P 180.00(18) . . . . ?
Al01 C00G C00I F008 1.4(3) . . . . ?
Al01 C00G C00I C00M 179.39(17) . . . . ?
Al01 C00G C00O F007 -1.1(3) . . . . ?
Al01 C00G C00O C00S -179.68(19) . . . . ?
F002 C00L C00P F006 0.9(3) . . . . ?
F002 C00L C00P C00Q 179.9(2) . . . . ?
F003 C00K C00N F004 1.2(3) . . . . ?
F003 C00K C00N C00Q -177.00(19) . . . . ?
F004 C00N C00Q F00A 0.3(3) . . . . ?
F004 C00N C00Q C00P -178.5(2) . . . . ?
O005 C00J C00U C00V -38.6(8) . . . . ?
O005 C00J C1 C00W 21.9(12) . . . . ?
O005 C00R C00V C00U -32.9(7) . . . . ?
O005 C00R C00W C1 34.5(11) . . . . ?
F006 C00P C00Q F00A -0.6(4) . . . . ?
F006 C00P C00Q C00N 178.1(2) . . . . ?
F007 C00O C00S F00C 0.7(4) . . . . ?
F007 C00O C00S C00T -179.1(2) . . . . ?
F008 C00I C00M F009 -0.5(3) . . . . ?
F008 C00I C00M C00T 179.0(2) . . . . ?
F009 C00M C00T F00E -0.8(4) . . . . ?
F009 C00M C00T C00S 178.9(2) . . . . ?
F00C C00S C00T F00E 0.3(4) . . . . ?
F00C C00S C00T C00M -179.5(2) . . . . ?
C00F C00K C00N F004 -179.75(19) . . . . ?
C00F C00K C00N C00Q 2.1(3) . . . . ?
C00F C00L C00P F006 -178.7(2) . . . . ?
C00F C00L C00P C00Q 0.4(4) . . . . ?
C00G C00I C00M F009 -178.5(2) . . . . ?
C00G C00I C00M C00T 1.0(4) . . . . ?
C00G C00O C00S F00C 179.4(2) . . . . ?
C00G C00O C00S C00T -0.5(4) . . . . ?
C00I C00G C00O F007 179.4(2) . . . . ?
C00I C00G C00O C00S 0.7(3) . . . . ?
C00I C00M C00T F00E 179.6(2) . . . . ?
C00I C00M C00T C00S -0.6(4) . . . . ?
C00J O005 C00R C00V 9.1(4) . . . . ?
C00J O005 C00R C00W -20.7(5) . . . . ?
C00J C00U C00V C00R 44.0(9) . . . . ?
C00J C1 C00W C00R -34.3(13) . . . . ?
C00K C00F C00L F002 -178.31(18) . . . . ?
C00K C00F C00L C00P 1.3(3) . . . . ?
C00K C00N C00Q F00A 178.5(2) . . . . ?
C00K C00N C00Q C00P -0.2(3) . . . . ?
C00L C00F C00K F003 176.54(18) . . . . ?
C00L C00F C00K C00N -2.5(3) . . . . ?
C00L C00P C00Q F00A -179.6(2) . . . . ?
C00L C00P C00Q C00N -0.9(4) . . . . ?
C00O C00G C00I F008 -178.98(19) . . . . ?
C00O C00G C00I C00M -1.0(3) . . . . ?
C00O C00S C00T F00E -179.9(2) . . . . ?
C00O C00S C00T C00M 0.4(4) . . . . ?
C00R O005 C00J C00U 18.6(4) . . . . ?
C00R O005 C00J C1 -0.4(6) . . . . ?

_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 0.000 0.000 0.000 211.0 40.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xt
_database_code_depnum_ccdc_archive 'CCDC 2329989'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2023-12-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H18 Al3 F30 N9 O12, 2(C6 H5 F)'
_chemical_formula_sum            'C66 H28 Al3 F32 N9 O12'
_chemical_formula_weight         1827.91
_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'
N N 0.0311 0.0180 '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      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   18.8878(6)
_cell_length_b                   20.7586(7)
_cell_length_c                   19.2371(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7542.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5034
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      3.91
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.790
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1096 before and 0.0759 after correction.
The Ratio of minimum to maximum transmission is 0.8600.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3640
_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  0.0905
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48037
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.460
_diffrn_reflns_theta_min         2.128
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4880
_reflns_number_total             6916
_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         0.359
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         6916
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.027
_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)+(0.0809P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1446
_refine_special_details          ?
_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
2.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C30(H30), C31(H31), C33(H33), C32(H32)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C27(H27A,H27B,H27C), C7(H7A,H7B,H7C)
;
_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 0.500000 0.46872(5) 0.750000 0.0224(2) Uani 1 2 d S T P . .
Al2 Al 0.55819(4) 0.20979(4) 0.60186(4) 0.02349(19) Uani 1 1 d . . . . .
F12 F 0.38981(10) 0.58140(8) 0.75063(10) 0.0390(4) Uani 1 1 d . . . . .
F16 F 0.55828(10) 0.49787(9) 0.90911(9) 0.0393(4) Uani 1 1 d . . . . .
F7 F 0.64674(10) 0.30989(9) 0.52031(10) 0.0412(5) Uani 1 1 d . . . . .
F2 F 0.64196(9) 0.25886(9) 0.74383(10) 0.0402(5) Uani 1 1 d . . . . .
F6 F 0.69358(10) 0.14178(9) 0.53848(10) 0.0428(5) Uani 1 1 d . . . . .
F11 F 0.49359(11) 0.13807(9) 0.46343(10) 0.0418(5) Uani 1 1 d . . . . .
O1 O 0.44618(10) 0.20845(9) 0.58071(10) 0.0258(4) Uani 1 1 d . . . . .
O4 O 0.39970(10) 0.45026(9) 0.72757(11) 0.0256(4) Uani 1 1 d . . . . .
O5 O 0.54974(11) 0.11094(9) 0.60335(11) 0.0276(4) Uani 1 1 d . . . . .
O2 O 0.34959(10) 0.27208(10) 0.58386(11) 0.0299(5) Uani 1 1 d . . . . .
F15 F 0.52420(12) 0.59072(10) 0.99920(10) 0.0517(5) Uani 1 1 d . . . . .
F13 F 0.35622(12) 0.67314(10) 0.84210(12) 0.0555(6) Uani 1 1 d . . . . .
O6 O 0.53034(12) 0.02446(9) 0.67159(11) 0.0323(5) Uani 1 1 d . . . . .
F10 F 0.50221(13) 0.17061(11) 0.32937(11) 0.0559(6) Uani 1 1 d . . . . .
F5 F 0.82323(11) 0.11956(11) 0.58571(12) 0.0567(6) Uani 1 1 d . . . . .
F8 F 0.65127(12) 0.34431(11) 0.38668(12) 0.0571(6) Uani 1 1 d . . . . .
F3 F 0.77111(11) 0.23496(12) 0.79024(12) 0.0582(6) Uani 1 1 d . . . . .
F9 F 0.57665(13) 0.27617(12) 0.28963(11) 0.0594(6) Uani 1 1 d . . . . .
F4 F 0.86410(11) 0.16561(12) 0.71232(14) 0.0621(6) Uani 1 1 d . . . . .
O3 O 0.32375(11) 0.38131(11) 0.67675(13) 0.0418(6) Uani 1 1 d . . . . .
N1 N 0.52856(12) 0.30179(10) 0.62581(12) 0.0228(5) Uani 1 1 d . . . . .
F14 F 0.42350(14) 0.67924(11) 0.96654(12) 0.0625(7) Uani 1 1 d . . . . .
N4 N 0.51895(12) 0.19104(11) 0.69796(13) 0.0232(5) Uani 1 1 d . . . . .
N5 N 0.500000 0.22878(15) 0.750000 0.0221(7) Uani 1 2 d S T P . .
N3 N 0.50931(12) 0.39045(10) 0.68001(12) 0.0232(5) Uani 1 1 d . . . . .
N2 N 0.56012(12) 0.35045(10) 0.65907(12) 0.0237(5) Uani 1 1 d . . . . .
C11 C 0.41585(14) 0.25947(13) 0.59431(14) 0.0228(6) Uani 1 1 d . . . . .
F1 F 0.66908(15) 0.06264(15) 0.73389(17) 0.0841(8) Uani 1 1 d . . . . .
C10 C 0.45802(14) 0.31134(12) 0.62531(15) 0.0225(6) Uani 1 1 d . . . . .
C9 C 0.44576(14) 0.36768(13) 0.66007(15) 0.0232(6) Uani 1 1 d . . . . .
C26 C 0.53197(15) 0.08583(13) 0.65906(16) 0.0258(6) Uani 1 1 d . . . . .
C25 C 0.51208(15) 0.12820(13) 0.71619(15) 0.0246(6) Uani 1 1 d . . . . .
C13 C 0.56893(15) 0.22332(13) 0.49856(15) 0.0255(6) Uani 1 1 d . . . . .
C1 C 0.47531(15) 0.53412(13) 0.82511(15) 0.0255(6) Uani 1 1 d . . . . .
C8 C 0.38629(15) 0.40336(14) 0.68990(17) 0.0287(6) Uani 1 1 d . . . . .
C14 C 0.60855(16) 0.27410(15) 0.47453(16) 0.0308(7) Uani 1 1 d . . . . .
C18 C 0.53438(17) 0.19001(14) 0.44684(16) 0.0306(7) Uani 1 1 d . . . . .
C2 C 0.50675(16) 0.54012(14) 0.88943(16) 0.0302(6) Uani 1 1 d . . . . .
C19 C 0.66022(15) 0.20279(14) 0.63769(16) 0.0275(6) Uani 1 1 d . . . . .
C6 C 0.42482(16) 0.58109(14) 0.81242(17) 0.0305(7) Uani 1 1 d . . . . .
C24 C 0.71038(17) 0.16747(15) 0.60140(17) 0.0337(7) Uani 1 1 d . . . . .
C20 C 0.68530(16) 0.22440(15) 0.70082(17) 0.0315(7) Uani 1 1 d . . . . .
C17 C 0.53673(18) 0.20623(17) 0.37674(17) 0.0384(8) Uani 1 1 d . . . . .
C23 C 0.77800(17) 0.15487(16) 0.6248(2) 0.0400(8) Uani 1 1 d . . . . .
C15 C 0.61232(18) 0.29287(16) 0.40573(18) 0.0371(7) Uani 1 1 d . . . . .
C5 C 0.40652(18) 0.62946(15) 0.85787(18) 0.0371(8) Uani 1 1 d . . . . .
C16 C 0.57497(19) 0.25910(17) 0.35666(17) 0.0397(8) Uani 1 1 d . . . . .
C4 C 0.43970(19) 0.63221(16) 0.92078(19) 0.0413(8) Uani 1 1 d . . . . .
C22 C 0.79910(17) 0.17765(17) 0.6876(2) 0.0429(8) Uani 1 1 d . . . . .
C21 C 0.75198(18) 0.21301(16) 0.72707(18) 0.0384(7) Uani 1 1 d . . . . .
C3 C 0.49064(19) 0.58759(16) 0.93755(17) 0.0383(8) Uani 1 1 d . . . . .
C12 C 0.30707(18) 0.22499(17) 0.5467(2) 0.0434(9) Uani 1 1 d . . . . .
H12A H 0.335986 0.204359 0.510753 0.065 Uiso 1 1 calc R U . . .
H12B H 0.266596 0.246589 0.524974 0.065 Uiso 1 1 calc R U . . .
H12C H 0.289961 0.192274 0.579372 0.065 Uiso 1 1 calc R U . . .
C27 C 0.5545(2) -0.01783(15) 0.6157(2) 0.0469(9) Uani 1 1 d . . . . .
H27A H 0.522857 -0.013407 0.575566 0.070 Uiso 1 1 calc R U . . .
H27B H 0.553987 -0.062597 0.631857 0.070 Uiso 1 1 calc R U . . .
H27C H 0.602716 -0.005861 0.602141 0.070 Uiso 1 1 calc R U . . .
C7 C 0.26376(19) 0.4079(2) 0.7153(3) 0.0668(14) Uani 1 1 d . . . . .
H7A H 0.248627 0.448359 0.693526 0.100 Uiso 1 1 calc R U . . .
H7B H 0.277960 0.416223 0.763445 0.100 Uiso 1 1 calc R U . . .
H7C H 0.224478 0.377103 0.714647 0.100 Uiso 1 1 calc R U . . .
C29 C 0.6448(2) 0.0741(2) 0.8512(3) 0.0681(13) Uani 1 1 d . . . . .
H29 H 0.643717 0.119508 0.844978 0.082 Uiso 1 1 calc R U . . .
C28 C 0.6577(2) 0.0344(2) 0.7973(3) 0.0604(11) Uani 1 1 d . . . . .
C30 C 0.6329(3) 0.0465(3) 0.9167(3) 0.0746(14) Uani 1 1 d . . . . .
H30 H 0.622853 0.073324 0.955486 0.090 Uiso 1 1 calc R U . . .
C31 C 0.6357(3) -0.0191(3) 0.9250(3) 0.0820(15) Uani 1 1 d . . . . .
H31 H 0.629279 -0.037756 0.969641 0.098 Uiso 1 1 calc R U . . .
C33 C 0.6596(2) -0.0305(2) 0.8030(3) 0.0749(15) Uani 1 1 d . . . . .
H33 H 0.668526 -0.056713 0.763449 0.090 Uiso 1 1 calc R U . . .
C32 C 0.6482(3) -0.0580(3) 0.8675(4) 0.0823(16) Uani 1 1 d . . . . .
H32 H 0.648870 -0.103534 0.872459 0.099 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 O4 1.9804(19) 3_656 ?
Al1 O4 1.9804(19) . ?
Al1 N3 2.118(2) 3_656 ?
Al1 N3 2.118(2) . ?
Al1 C1 2.037(3) . ?
Al1 C1 2.037(3) 3_656 ?
Al2 O1 2.155(2) . ?
Al2 O5 2.058(2) . ?
Al2 N1 2.043(2) . ?
Al2 N4 2.030(3) . ?
Al2 C13 2.017(3) . ?
Al2 C19 2.052(3) . ?
F12 C6 1.360(4) . ?
F16 C2 1.364(3) . ?
F7 C14 1.359(4) . ?
F2 C20 1.366(3) . ?
F6 C24 1.360(4) . ?
F11 C18 1.363(4) . ?
O1 C11 1.232(3) . ?
O4 C8 1.240(4) . ?
O5 C26 1.238(3) . ?
O2 C11 1.294(3) . ?
O2 C12 1.453(4) . ?
F15 C3 1.346(4) . ?
F13 C5 1.348(4) . ?
O6 C26 1.297(3) . ?
O6 C27 1.461(4) . ?
F10 C17 1.342(4) . ?
F5 C23 1.353(4) . ?
F8 C15 1.348(4) . ?
F3 C21 1.347(4) . ?
F9 C16 1.338(4) . ?
F4 C22 1.340(4) . ?
O3 C8 1.292(4) . ?
O3 C7 1.462(4) . ?
N1 N2 1.336(3) . ?
N1 C10 1.347(4) . ?
F14 C4 1.350(4) . ?
N4 N5 1.321(3) . ?
N4 C25 1.357(3) . ?
N3 N2 1.331(3) . ?
N3 C9 1.346(4) . ?
C11 C10 1.466(4) . ?
F1 C28 1.370(5) . ?
C10 C9 1.367(4) . ?
C9 C8 1.463(4) . ?
C26 C25 1.457(4) . ?
C25 C25 1.379(6) 3_656 ?
C13 C14 1.373(4) . ?
C13 C18 1.376(4) . ?
C1 C2 1.378(4) . ?
C1 C6 1.386(4) . ?
C14 C15 1.381(4) . ?
C18 C17 1.391(5) . ?
C2 C3 1.386(4) . ?
C19 C24 1.387(4) . ?
C19 C20 1.379(4) . ?
C6 C5 1.376(4) . ?
C24 C23 1.379(5) . ?
C20 C21 1.377(5) . ?
C17 C16 1.369(5) . ?
C23 C22 1.358(5) . ?
C15 C16 1.371(5) . ?
C5 C4 1.364(5) . ?
C4 C3 1.374(5) . ?
C22 C21 1.381(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C28 1.347(7) . ?
C29 C30 1.403(7) . ?
C28 C33 1.353(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.372(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(8) . ?
C33 H33 0.9500 . ?
C33 C32 1.382(8) . ?
C32 H32 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
O4 Al1 O4 157.68(12) 3_656 . ?
O4 Al1 N3 84.87(9) . 3_656 ?
O4 Al1 N3 78.02(9) . . ?
O4 Al1 N3 78.01(9) 3_656 3_656 ?
O4 Al1 N3 84.87(9) 3_656 . ?
O4 Al1 C1 93.70(10) 3_656 3_656 ?
O4 Al1 C1 101.15(10) . 3_656 ?
O4 Al1 C1 101.16(10) 3_656 . ?
O4 Al1 C1 93.70(10) . . ?
N3 Al1 N3 79.77(13) . 3_656 ?
C1 Al1 N3 92.37(10) 3_656 . ?
C1 Al1 N3 168.98(10) . . ?
C1 Al1 N3 168.98(10) 3_656 3_656 ?
C1 Al1 N3 92.37(10) . 3_656 ?
C1 Al1 C1 96.40(16) 3_656 . ?
O5 Al2 O1 85.05(8) . . ?
N1 Al2 O1 77.62(9) . . ?
N1 Al2 O5 155.18(10) . . ?
N1 Al2 C19 104.34(11) . . ?
N4 Al2 O1 79.10(9) . . ?
N4 Al2 O5 76.57(9) . . ?
N4 Al2 N1 82.75(10) . . ?
N4 Al2 C19 91.34(11) . . ?
C13 Al2 O1 85.10(10) . . ?
C13 Al2 O5 99.23(10) . . ?
C13 Al2 N1 96.87(11) . . ?
C13 Al2 N4 163.92(11) . . ?
C13 Al2 C19 104.26(12) . . ?
C19 Al2 O1 169.99(11) . . ?
C19 Al2 O5 89.86(10) . . ?
C11 O1 Al2 113.91(17) . . ?
C8 O4 Al1 118.34(19) . . ?
C26 O5 Al2 116.93(18) . . ?
C11 O2 C12 118.3(2) . . ?
C26 O6 C27 116.5(2) . . ?
C8 O3 C7 118.4(3) . . ?
N2 N1 Al2 133.84(18) . . ?
N2 N1 C10 109.5(2) . . ?
C10 N1 Al2 114.02(18) . . ?
N5 N4 Al2 132.51(18) . . ?
N5 N4 C25 110.4(2) . . ?
C25 N4 Al2 117.05(18) . . ?
N4 N5 N4 107.2(3) . 3_656 ?
N2 N3 Al1 136.95(18) . . ?
N2 N3 C9 109.7(2) . . ?
C9 N3 Al1 112.13(18) . . ?
N3 N2 N1 107.1(2) . . ?
O1 C11 O2 126.2(3) . . ?
O1 C11 C10 117.7(2) . . ?
O2 C11 C10 116.1(2) . . ?
N1 C10 C11 115.6(2) . . ?
N1 C10 C9 106.9(2) . . ?
C9 C10 C11 137.3(3) . . ?
N3 C9 C10 106.8(2) . . ?
N3 C9 C8 113.3(2) . . ?
C10 C9 C8 139.0(3) . . ?
O5 C26 O6 125.5(3) . . ?
O5 C26 C25 117.9(2) . . ?
O6 C26 C25 116.5(3) . . ?
N4 C25 C26 111.1(2) . . ?
N4 C25 C25 105.99(16) . 3_656 ?
C25 C25 C26 142.86(16) 3_656 . ?
C14 C13 Al2 119.6(2) . . ?
C14 C13 C18 113.6(3) . . ?
C18 C13 Al2 126.5(2) . . ?
C2 C1 Al1 126.8(2) . . ?
C2 C1 C6 113.0(3) . . ?
C6 C1 Al1 120.1(2) . . ?
O4 C8 O3 125.4(3) . . ?
O4 C8 C9 118.0(3) . . ?
O3 C8 C9 116.5(3) . . ?
F7 C14 C13 119.4(3) . . ?
F7 C14 C15 116.0(3) . . ?
C13 C14 C15 124.6(3) . . ?
F11 C18 C13 119.7(3) . . ?
F11 C18 C17 115.9(3) . . ?
C13 C18 C17 124.4(3) . . ?
F16 C2 C1 119.9(3) . . ?
F16 C2 C3 115.4(3) . . ?
C1 C2 C3 124.7(3) . . ?
C24 C19 Al2 120.7(2) . . ?
C20 C19 Al2 126.6(2) . . ?
C20 C19 C24 112.4(3) . . ?
F12 C6 C1 119.5(3) . . ?
F12 C6 C5 115.4(3) . . ?
C5 C6 C1 125.1(3) . . ?
F6 C24 C19 119.7(3) . . ?
F6 C24 C23 115.6(3) . . ?
C23 C24 C19 124.7(3) . . ?
F2 C20 C19 119.9(3) . . ?
F2 C20 C21 114.6(3) . . ?
C21 C20 C19 125.5(3) . . ?
F10 C17 C18 120.6(3) . . ?
F10 C17 C16 120.4(3) . . ?
C16 C17 C18 119.0(3) . . ?
F5 C23 C24 120.4(3) . . ?
F5 C23 C22 119.9(3) . . ?
C22 C23 C24 119.7(3) . . ?
F8 C15 C14 120.8(3) . . ?
F8 C15 C16 119.9(3) . . ?
C16 C15 C14 119.3(3) . . ?
F13 C5 C6 121.7(3) . . ?
F13 C5 C4 119.7(3) . . ?
C4 C5 C6 118.6(3) . . ?
F9 C16 C17 119.8(3) . . ?
F9 C16 C15 121.1(3) . . ?
C17 C16 C15 119.1(3) . . ?
F14 C4 C5 120.3(3) . . ?
F14 C4 C3 119.6(3) . . ?
C5 C4 C3 120.1(3) . . ?
F4 C22 C23 121.3(3) . . ?
F4 C22 C21 119.7(3) . . ?
C23 C22 C21 119.0(3) . . ?
F3 C21 C20 121.2(3) . . ?
F3 C21 C22 120.2(3) . . ?
C20 C21 C22 118.6(3) . . ?
F15 C3 C2 121.3(3) . . ?
F15 C3 C4 120.3(3) . . ?
C4 C3 C2 118.4(3) . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C7 H7A 109.5 . . ?
O3 C7 H7B 109.5 . . ?
O3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C28 C29 H29 121.0 . . ?
C28 C29 C30 118.1(5) . . ?
C30 C29 H29 121.0 . . ?
C29 C28 F1 116.9(4) . . ?
C29 C28 C33 123.5(5) . . ?
C33 C28 F1 119.6(5) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.4(6) . . ?
C32 C31 H31 120.3 . . ?
C28 C33 H33 120.7 . . ?
C28 C33 C32 118.7(5) . . ?
C32 C33 H33 120.7 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(5) . . ?
C33 C32 H32 120.0 . . ?

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 O4 C8 O3 172.3(3) . . . . ?
Al1 O4 C8 C9 -4.7(4) . . . . ?
Al1 N3 N2 N1 165.7(2) . . . . ?
Al1 N3 C9 C10 -169.79(18) . . . . ?
Al1 N3 C9 C8 1.5(3) . . . . ?
Al1 C1 C2 F16 -2.7(4) . . . . ?
Al1 C1 C2 C3 176.5(3) . . . . ?
Al1 C1 C6 F12 2.8(4) . . . . ?
Al1 C1 C6 C5 -176.6(3) . . . . ?
Al2 O1 C11 O2 177.1(2) . . . . ?
Al2 O1 C11 C10 -2.9(3) . . . . ?
Al2 O5 C26 O6 -173.2(2) . . . . ?
Al2 O5 C26 C25 5.8(3) . . . . ?
Al2 N1 N2 N3 -159.3(2) . . . . ?
Al2 N1 C10 C11 -12.1(3) . . . . ?
Al2 N1 C10 C9 163.60(19) . . . . ?
Al2 N4 N5 N4 -177.1(3) . . . 3_656 ?
Al2 N4 C25 C26 -2.9(3) . . . . ?
Al2 N4 C25 C25 177.3(2) . . . 3_656 ?
Al2 C13 C14 F7 7.8(4) . . . . ?
Al2 C13 C14 C15 -171.4(3) . . . . ?
Al2 C13 C18 F11 -7.1(4) . . . . ?
Al2 C13 C18 C17 171.6(3) . . . . ?
Al2 C19 C24 F6 5.7(4) . . . . ?
Al2 C19 C24 C23 -173.3(3) . . . . ?
Al2 C19 C20 F2 -5.8(4) . . . . ?
Al2 C19 C20 C21 172.4(3) . . . . ?
F12 C6 C5 F13 1.2(5) . . . . ?
F12 C6 C5 C4 -179.8(3) . . . . ?
F16 C2 C3 F15 -0.1(5) . . . . ?
F16 C2 C3 C4 179.3(3) . . . . ?
F7 C14 C15 F8 -0.8(5) . . . . ?
F7 C14 C15 C16 -179.8(3) . . . . ?
F2 C20 C21 F3 -0.1(5) . . . . ?
F2 C20 C21 C22 179.0(3) . . . . ?
F6 C24 C23 F5 0.6(5) . . . . ?
F6 C24 C23 C22 -178.9(3) . . . . ?
F11 C18 C17 F10 -2.1(5) . . . . ?
F11 C18 C17 C16 178.0(3) . . . . ?
O1 C11 C10 N1 10.2(4) . . . . ?
O1 C11 C10 C9 -163.8(3) . . . . ?
O5 C26 C25 N4 -2.0(4) . . . . ?
O5 C26 C25 C25 177.7(5) . . . 3_656 ?
O2 C11 C10 N1 -169.9(2) . . . . ?
O2 C11 C10 C9 16.2(5) . . . . ?
F13 C5 C4 F14 -1.5(5) . . . . ?
F13 C5 C4 C3 179.5(3) . . . . ?
O6 C26 C25 N4 177.2(2) . . . . ?
O6 C26 C25 C25 -3.1(7) . . . 3_656 ?
F10 C17 C16 F9 1.5(5) . . . . ?
F10 C17 C16 C15 -177.1(3) . . . . ?
F5 C23 C22 F4 -0.4(5) . . . . ?
F5 C23 C22 C21 -179.3(3) . . . . ?
F8 C15 C16 F9 0.3(5) . . . . ?
F8 C15 C16 C17 178.8(3) . . . . ?
F4 C22 C21 F3 -0.4(5) . . . . ?
F4 C22 C21 C20 -179.6(3) . . . . ?
N1 C10 C9 N3 0.4(3) . . . . ?
N1 C10 C9 C8 -167.4(4) . . . . ?
F14 C4 C3 F15 0.0(5) . . . . ?
F14 C4 C3 C2 -179.4(3) . . . . ?
N5 N4 C25 C26 179.3(2) . . . . ?
N5 N4 C25 C25 -0.5(4) . . . 3_656 ?
N3 C9 C8 O4 1.9(4) . . . . ?
N3 C9 C8 O3 -175.4(3) . . . . ?
N2 N1 C10 C11 -176.2(2) . . . . ?
N2 N1 C10 C9 -0.5(3) . . . . ?
N2 N3 C9 C10 -0.1(3) . . . . ?
N2 N3 C9 C8 171.2(2) . . . . ?
C11 C10 C9 N3 174.7(3) . . . . ?
C11 C10 C9 C8 6.9(7) . . . . ?
F1 C28 C33 C32 179.8(4) . . . . ?
C10 N1 N2 N3 0.5(3) . . . . ?
C10 C9 C8 O4 169.1(3) . . . . ?
C10 C9 C8 O3 -8.1(6) . . . . ?
C9 N3 N2 N1 -0.2(3) . . . . ?
C25 N4 N5 N4 0.19(15) . . . 3_656 ?
C13 C14 C15 F8 178.4(3) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C13 C18 C17 F10 179.1(3) . . . . ?
C13 C18 C17 C16 -0.8(5) . . . . ?
C1 C2 C3 F15 -179.3(3) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C1 C6 C5 F13 -179.3(3) . . . . ?
C1 C6 C5 C4 -0.3(5) . . . . ?
C14 C13 C18 F11 179.5(3) . . . . ?
C14 C13 C18 C17 -1.8(4) . . . . ?
C14 C15 C16 F9 179.3(3) . . . . ?
C14 C15 C16 C17 -2.2(5) . . . . ?
C18 C13 C14 F7 -178.3(3) . . . . ?
C18 C13 C14 C15 2.5(4) . . . . ?
C18 C17 C16 F9 -178.6(3) . . . . ?
C18 C17 C16 C15 2.8(5) . . . . ?
C2 C1 C6 F12 179.5(3) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
C19 C24 C23 F5 179.7(3) . . . . ?
C19 C24 C23 C22 0.2(5) . . . . ?
C19 C20 C21 F3 -178.4(3) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C6 C1 C2 F16 -179.1(3) . . . . ?
C6 C1 C2 C3 0.1(5) . . . . ?
C6 C5 C4 F14 179.5(3) . . . . ?
C6 C5 C4 C3 0.5(5) . . . . ?
C24 C19 C20 F2 -178.6(3) . . . . ?
C24 C19 C20 C21 -0.4(5) . . . . ?
C24 C23 C22 F4 179.1(3) . . . . ?
C24 C23 C22 C21 0.2(5) . . . . ?
C20 C19 C24 F6 178.9(3) . . . . ?
C20 C19 C24 C23 -0.1(5) . . . . ?
C23 C22 C21 F3 178.6(3) . . . . ?
C23 C22 C21 C20 -0.6(5) . . . . ?
C5 C4 C3 F15 179.1(3) . . . . ?
C5 C4 C3 C2 -0.4(5) . . . . ?
C12 O2 C11 O1 -6.3(4) . . . . ?
C12 O2 C11 C10 173.7(3) . . . . ?
C27 O6 C26 O5 2.7(4) . . . . ?
C27 O6 C26 C25 -176.3(3) . . . . ?
C7 O3 C8 O4 -7.9(5) . . . . ?
C7 O3 C8 C9 169.1(3) . . . . ?
C29 C28 C33 C32 -0.5(8) . . . . ?
C29 C30 C31 C32 -2.1(8) . . . . ?
C28 C29 C30 C31 1.1(7) . . . . ?
C28 C33 C32 C31 -0.6(8) . . . . ?
C30 C29 C28 F1 180.0(4) . . . . ?
C30 C29 C28 C33 0.2(7) . . . . ?
C30 C31 C32 C33 1.8(8) . . . . ?

_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 0.250 0.500 0.460 195.8 51.8 ?
2 0.250 0.500 0.960 195.8 51.9 ?
3 0.250 0.000 0.419 28.7 0.0 ?
4 0.250 0.000 0.919 28.7 0.0 ?
5 0.750 0.500 0.540 195.8 51.9 ?
6 0.750 0.500 0.040 195.8 51.8 ?
7 0.750 0.000 0.081 28.7 0.0 ?
8 0.750 0.000 0.581 28.7 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fff_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2359713'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2024-05-31 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2024-05-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H6 Al F10 N3 O2, 0.062[], 0.062[]'
_chemical_formula_sum            'C17 H6 Al F10 N3 O2'
_chemical_formula_weight         501.23
_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'
N N 0.0311 0.0180 '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      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   21.4449(5)
_cell_length_b                   21.4449(5)
_cell_length_c                   20.4556(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9407.2(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    6930
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      52.62
_cell_measurement_theta_min      4.12
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1054 before and 0.0873 after correction.
The Ratio of minimum to maximum transmission is 0.8922.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3968
_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  0.1320
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            160623
_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         68.440
_diffrn_reflns_theta_min         4.123
_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                2931
_reflns_number_total             4336
_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       '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         0.401
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.00071(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.058
_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)+(0.1196P)²+0.8479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1892
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_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 0.17031(4) 0.59890(4) 0.56522(4) 0.0528(3) Uani 1 1 d . . . . .
F10 F 0.09428(11) 0.59736(10) 0.43200(9) 0.0815(6) Uani 1 1 d . . . . .
O1 O 0.10388(10) 0.60902(10) 0.64005(9) 0.0581(5) Uani 1 1 d . . . . .
O2 O 0.03095(10) 0.67631(10) 0.67856(9) 0.0597(5) Uani 1 1 d . . . . .
F6 F 0.13384(12) 0.46311(10) 0.60927(10) 0.0859(7) Uani 1 1 d . . . . .
F5 F 0.26186(11) 0.48598(11) 0.58040(11) 0.0883(7) Uani 1 1 d . . . . .
F1 F 0.21245(11) 0.67100(12) 0.69161(11) 0.0903(7) Uani 1 1 d . . . . .
F9 F 0.03143(11) 0.50571(13) 0.37105(10) 0.0924(7) Uani 1 1 d . . . . .
F2 F 0.28840(12) 0.63692(14) 0.79089(9) 0.1021(8) Uani 1 1 d . . . . .
F8 F 0.02331(13) 0.39153(12) 0.42720(13) 0.1017(8) Uani 1 1 d . . . . .
N2 N 0.14728(12) 0.72194(11) 0.50001(11) 0.0548(6) Uani 1 1 d . . . . .
N3 N 0.10589(12) 0.76789(12) 0.50777(11) 0.0543(6) Uani 1 1 d . . . . .
N1 N 0.13897(12) 0.68212(12) 0.54886(10) 0.0539(6) Uani 1 1 d . . . . .
F7 F 0.07367(17) 0.37128(13) 0.54612(15) 0.1242(11) Uani 1 1 d . . . . .
F3 F 0.35249(15) 0.52947(18) 0.78415(13) 0.1310(11) Uani 1 1 d . . . . .
F4 F 0.33909(17) 0.45369(16) 0.67873(17) 0.1419(13) Uani 1 1 d . . . . .
C1 C 0.07547(14) 0.65898(15) 0.63896(13) 0.0553(7) Uani 1 1 d . . . . .
C2 C 0.09179(14) 0.70317(14) 0.58748(13) 0.0533(6) Uani 1 1 d . . . . .
C3 C 0.07092(14) 0.75758(15) 0.56195(13) 0.0549(7) Uani 1 1 d . . . . .
H3 H 0.038465 0.783238 0.578563 0.066 Uiso 1 1 calc R U . . .
C6 C 0.11793(14) 0.53369(15) 0.52266(14) 0.0577(7) Uani 1 1 d . . . . .
C12 C 0.23325(15) 0.57900(15) 0.63295(14) 0.0586(7) Uani 1 1 d . . . . .
C7 C 0.08982(16) 0.54146(16) 0.46211(14) 0.0624(7) Uani 1 1 d . . . . .
C11 C 0.10996(17) 0.47527(17) 0.54911(15) 0.0663(8) Uani 1 1 d . . . . .
C8 C 0.05791(17) 0.49513(19) 0.42964(15) 0.0708(9) Uani 1 1 d . . . . .
C17 C 0.24293(16) 0.61596(18) 0.68763(14) 0.0675(8) Uani 1 1 d . . . . .
C13 C 0.26763(17) 0.52497(18) 0.63137(16) 0.0703(9) Uani 1 1 d . . . . .
C4 C 0.00842(17) 0.63017(18) 0.72629(15) 0.0712(9) Uani 1 1 d . . . . .
H4A H 0.032652 0.632839 0.767385 0.085 Uiso 1 1 calc R U . . .
H4B H 0.012269 0.587400 0.708526 0.085 Uiso 1 1 calc R U . . .
C9 C 0.05372(17) 0.43835(19) 0.45820(17) 0.0746(9) Uani 1 1 d . . . . .
C16 C 0.28235(18) 0.6004(2) 0.73778(15) 0.0782(11) Uani 1 1 d . . . . .
C10 C 0.0790(2) 0.42770(18) 0.51846(19) 0.0809(10) Uani 1 1 d . . . . .
C15 C 0.3143(2) 0.5464(2) 0.73465(18) 0.0900(12) Uani 1 1 d . . . . .
C14 C 0.3077(2) 0.5073(2) 0.6811(2) 0.0906(12) Uani 1 1 d . . . . .
C5 C -0.0591(2) 0.6463(3) 0.7383(2) 0.0998(14) Uani 1 1 d . . . . .
H5A H -0.082496 0.642562 0.697351 0.150 Uiso 1 1 calc R U . . .
H5B H -0.062100 0.689146 0.754608 0.150 Uiso 1 1 calc R U . . .
H5C H -0.076546 0.617582 0.770808 0.150 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 O1 2.102(2) . ?
Al1 N3 2.002(3) 12_666 ?
Al1 N1 1.936(3) . ?
Al1 C6 1.994(3) . ?
Al1 C12 1.981(3) . ?
F10 C7 1.351(4) . ?
O1 C1 1.233(4) . ?
O2 C1 1.306(4) . ?
O2 C4 1.472(4) . ?
F6 C11 1.358(4) . ?
F5 C13 1.342(4) . ?
F1 C17 1.352(4) . ?
F9 C8 1.345(4) . ?
F2 C16 1.346(4) . ?
F8 C9 1.355(4) . ?
N2 N3 1.336(4) . ?
N2 N1 1.326(3) . ?
N3 C3 1.356(4) . ?
N1 C2 1.361(4) . ?
F7 C10 1.341(5) . ?
F3 C15 1.352(4) . ?
F4 C14 1.333(5) . ?
C1 C2 1.459(4) . ?
C2 C3 1.354(4) . ?
C3 H3 0.9500 . ?
C6 C7 1.387(4) . ?
C6 C11 1.375(5) . ?
C12 C17 1.386(4) . ?
C12 C13 1.374(5) . ?
C7 C8 1.377(5) . ?
C11 C10 1.369(5) . ?
C8 C9 1.354(5) . ?
C17 C16 1.371(5) . ?
C13 C14 1.385(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.509(6) . ?
C9 C10 1.366(5) . ?
C16 C15 1.346(7) . ?
C15 C14 1.386(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 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
N3 Al1 O1 169.69(10) 12_666 . ?
N1 Al1 O1 78.20(9) . . ?
N1 Al1 N3 91.83(10) . 12_666 ?
N1 Al1 C6 112.05(12) . . ?
N1 Al1 C12 123.78(13) . . ?
C6 Al1 O1 90.49(11) . . ?
C6 Al1 N3 95.73(11) . 12_666 ?
C12 Al1 O1 88.55(11) . . ?
C12 Al1 N3 94.97(12) . 12_666 ?
C12 Al1 C6 122.57(14) . . ?
C1 O1 Al1 114.30(18) . . ?
C1 O2 C4 117.4(3) . . ?
N1 N2 N3 107.2(2) . . ?
N2 N3 Al1 116.72(17) . 11_566 ?
N2 N3 C3 110.1(2) . . ?
C3 N3 Al1 132.5(2) . 11_566 ?
N2 N1 Al1 132.61(19) . . ?
N2 N1 C2 108.9(2) . . ?
C2 N1 Al1 117.62(19) . . ?
O1 C1 O2 126.7(3) . . ?
O1 C1 C2 117.3(3) . . ?
O2 C1 C2 116.0(3) . . ?
N1 C2 C1 112.4(3) . . ?
C3 C2 N1 107.9(2) . . ?
C3 C2 C1 139.3(3) . . ?
N3 C3 H3 127.1 . . ?
C2 C3 N3 105.8(3) . . ?
C2 C3 H3 127.1 . . ?
C7 C6 Al1 123.4(2) . . ?
C11 C6 Al1 122.5(2) . . ?
C11 C6 C7 114.0(3) . . ?
C17 C12 Al1 122.9(3) . . ?
C13 C12 Al1 122.1(2) . . ?
C13 C12 C17 114.9(3) . . ?
F10 C7 C6 118.9(3) . . ?
F10 C7 C8 117.1(3) . . ?
C8 C7 C6 124.0(3) . . ?
F6 C11 C6 119.0(3) . . ?
F6 C11 C10 117.0(3) . . ?
C10 C11 C6 124.0(3) . . ?
F9 C8 C7 121.2(3) . . ?
F9 C8 C9 120.5(3) . . ?
C9 C8 C7 118.3(3) . . ?
F1 C17 C12 118.4(3) . . ?
F1 C17 C16 117.8(3) . . ?
C16 C17 C12 123.8(4) . . ?
F5 C13 C12 119.6(3) . . ?
F5 C13 C14 117.2(3) . . ?
C12 C13 C14 123.1(3) . . ?
O2 C4 H4A 110.6 . . ?
O2 C4 H4B 110.6 . . ?
O2 C4 C5 105.6(3) . . ?
H4A C4 H4B 108.7 . . ?
C5 C4 H4A 110.6 . . ?
C5 C4 H4B 110.6 . . ?
F8 C9 C10 119.3(4) . . ?
C8 C9 F8 119.8(3) . . ?
C8 C9 C10 120.9(3) . . ?
F2 C16 C17 121.4(4) . . ?
F2 C16 C15 119.3(3) . . ?
C15 C16 C17 119.2(4) . . ?
F7 C10 C11 121.4(4) . . ?
F7 C10 C9 119.9(3) . . ?
C9 C10 C11 118.8(4) . . ?
F3 C15 C14 119.4(5) . . ?
C16 C15 F3 120.2(4) . . ?
C16 C15 C14 120.4(3) . . ?
F4 C14 C13 121.5(4) . . ?
F4 C14 C15 119.9(4) . . ?
C13 C14 C15 118.6(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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 O1 C1 O2 178.1(2) . . . . ?
Al1 O1 C1 C2 -0.4(3) . . . . ?
Al1 N3 C3 C2 170.0(2) 11_566 . . . ?
Al1 N1 C2 C1 3.8(3) . . . . ?
Al1 N1 C2 C3 -171.0(2) . . . . ?
Al1 C6 C7 F10 -4.7(4) . . . . ?
Al1 C6 C7 C8 174.3(3) . . . . ?
Al1 C6 C11 F6 6.1(5) . . . . ?
Al1 C6 C11 C10 -174.0(3) . . . . ?
Al1 C12 C17 F1 -6.7(4) . . . . ?
Al1 C12 C17 C16 174.2(3) . . . . ?
Al1 C12 C13 F5 4.5(5) . . . . ?
Al1 C12 C13 C14 -174.0(3) . . . . ?
F10 C7 C8 F9 -1.2(5) . . . . ?
F10 C7 C8 C9 178.8(3) . . . . ?
O1 C1 C2 N1 -2.1(4) . . . . ?
O1 C1 C2 C3 170.4(4) . . . . ?
O2 C1 C2 N1 179.2(2) . . . . ?
O2 C1 C2 C3 -8.3(5) . . . . ?
F6 C11 C10 F7 -1.4(6) . . . . ?
F6 C11 C10 C9 179.3(4) . . . . ?
F5 C13 C14 F4 -0.4(7) . . . . ?
F5 C13 C14 C15 -179.5(4) . . . . ?
F1 C17 C16 F2 3.2(5) . . . . ?
F1 C17 C16 C15 -178.8(4) . . . . ?
F9 C8 C9 F8 0.8(6) . . . . ?
F9 C8 C9 C10 -178.2(4) . . . . ?
F2 C16 C15 F3 -0.6(6) . . . . ?
F2 C16 C15 C14 178.6(4) . . . . ?
F8 C9 C10 F7 0.2(6) . . . . ?
F8 C9 C10 C11 179.6(4) . . . . ?
N2 N3 C3 C2 -0.4(3) . . . . ?
N2 N1 C2 C1 174.4(2) . . . . ?
N2 N1 C2 C3 -0.5(3) . . . . ?
N3 N2 N1 Al1 168.8(2) . . . . ?
N3 N2 N1 C2 0.2(3) . . . . ?
N1 N2 N3 Al1 -171.95(17) . . . 11_566 ?
N1 N2 N3 C3 0.1(3) . . . . ?
N1 C2 C3 N3 0.5(3) . . . . ?
F3 C15 C14 F4 -0.1(7) . . . . ?
F3 C15 C14 C13 179.0(4) . . . . ?
C1 O2 C4 C5 -150.5(3) . . . . ?
C1 C2 C3 N3 -172.2(3) . . . . ?
C6 C7 C8 F9 179.7(3) . . . . ?
C6 C7 C8 C9 -0.2(6) . . . . ?
C6 C11 C10 F7 178.7(4) . . . . ?
C6 C11 C10 C9 -0.6(6) . . . . ?
C12 C17 C16 F2 -177.6(3) . . . . ?
C12 C17 C16 C15 0.4(6) . . . . ?
C12 C13 C14 F4 178.1(4) . . . . ?
C12 C13 C14 C15 -1.0(7) . . . . ?
C7 C6 C11 F6 -177.9(3) . . . . ?
C7 C6 C11 C10 2.0(5) . . . . ?
C7 C8 C9 F8 -179.2(3) . . . . ?
C7 C8 C9 C10 1.8(6) . . . . ?
C11 C6 C7 F10 179.4(3) . . . . ?
C11 C6 C7 C8 -1.6(5) . . . . ?
C8 C9 C10 F7 179.3(4) . . . . ?
C8 C9 C10 C11 -1.4(6) . . . . ?
C17 C12 C13 F5 -179.8(3) . . . . ?
C17 C12 C13 C14 1.7(5) . . . . ?
C17 C16 C15 F3 -178.7(4) . . . . ?
C17 C16 C15 C14 0.5(7) . . . . ?
C13 C12 C17 F1 177.7(3) . . . . ?
C13 C12 C17 C16 -1.5(5) . . . . ?
C4 O2 C1 O1 -5.3(4) . . . . ?
C4 O2 C1 C2 173.2(3) . . . . ?
C16 C15 C14 F4 -179.3(4) . . . . ?
C16 C15 C14 C13 -0.2(7) . . . . ?

_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 0.250 0.250 -0.228 1116.2 345.2 ?
2 -0.250 0.750 -0.087 1116.2 344.9 ?
3 0.250 0.750 0.094 12.8 0.0 ?
4 0.250 0.750 0.594 12.8 0.0 ?
5 0.250 0.750 0.406 12.8 0.0 ?
6 0.250 0.750 0.906 12.8 0.0 ?
7 0.750 0.250 0.906 12.8 0.0 ?
8 0.750 0.250 0.406 12.8 0.0 ?
9 0.750 0.250 0.594 12.8 0.0 ?
10 0.750 0.250 0.094 12.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
