# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Quinoline
_database_code_depnum_ccdc_archive 'CCDC 2372888'
loop_
_audit_author_name
_audit_author_address
'Leonardo Tensi'
;Department of Pharmaceutical Sciences, Delphi Star Labs
Italy
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H32 Al B F20 N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1078.56

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   9.5866(16)
_cell_length_b                   26.774(6)
_cell_length_c                   18.128(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.417(8)
_cell_angle_gamma                90
_cell_volume                     4639.1(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    275
_cell_measurement_theta_min      2.7668
_cell_measurement_theta_max      19.5483
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176

_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
;
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'Incoatec ImuS3.0 microfocus sealed-tube'
_diffrn_source_type              ?

_diffrn_radiation_type           Mo-Ka
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            50221
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_full        28.45
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             11632
_reflns_number_gt                6286
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1425
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.057
_refine_ls_number_reflns         11632
_refine_ls_number_parameters     671
_refine_ls_number_restraints     69
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+3.3646P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al1 0.79086(10) 0.63360(3) 0.16056(5) 0.0315(2) Uani d . . . 1 . .
C C1 0.9332(3) 0.68276(11) 0.13882(18) 0.0351(7) Uani d . . . 1 . .
H H1A 0.899746 0.701338 0.093657 0.042 Uiso calc U . R 1 . .
H H1B 0.943205 0.70704 0.180077 0.042 Uiso calc U . R 1 . .
F F1 0.38860(17) 0.49085(6) 0.37717(9) 0.0321(4) Uani d . . . 1 . .
B B1 0.5077(3) 0.40904(12) 0.29763(18) 0.0247(7) Uani d . . . 1 . .
N N1 0.6432(3) 0.65718(9) 0.22468(14) 0.0356(6) Uani d . . . 1 . .
F F2 0.52055(19) 0.55917(6) 0.46270(10) 0.0377(4) Uani d . . . 1 . .
C C2 1.0781(3) 0.66081(11) 0.12727(17) 0.0322(7) Uani d . . . 1 . .
H H2 1.111492 0.642339 0.173222 0.039 Uiso calc U . R 1 . .
N N2 0.8939(3) 0.58645(9) 0.23087(13) 0.0304(6) Uani d . . . 1 . .
C C3 1.1836(4) 0.70153(14) 0.1142(2) 0.0529(10) Uani d . . . 1 . .
H H3A 1.27651 0.686626 0.111849 0.079 Uiso calc U . R 1 . .
H H3B 1.185923 0.725677 0.154909 0.079 Uiso calc U . R 1 . .
H H3C 1.156441 0.718558 0.067446 0.079 Uiso calc U . R 1 . .
F F3 0.8024(2) 0.55373(7) 0.49338(11) 0.0457(5) Uani d . . . 1 . .
C C4 1.0695(3) 0.62389(12) 0.06306(18) 0.0381(8) Uani d . . . 1 . .
H H4A 1.02658 0.640242 0.018567 0.057 Uiso calc U . R 1 . .
H H4B 1.012531 0.595123 0.07542 0.057 Uiso calc U . R 1 . .
H H4C 1.163833 0.612571 0.053922 0.057 Uiso calc U . R 1 . .
F F4 0.94692(17) 0.47829(7) 0.43360(9) 0.0364(4) Uani d . . . 1 . .
F F5 0.82264(16) 0.41412(6) 0.34181(9) 0.0301(4) Uani d . . . 1 . .
C C5 0.6818(3) 0.59175(13) 0.08800(18) 0.0408(8) Uani d . . . 1 . .
H H5A 0.744296 0.58161 0.049632 0.049 Uiso calc U . R 1 . .
H H5B 0.654618 0.560972 0.113529 0.049 Uiso calc U . R 1 . .
F F6 0.47424(19) 0.51869(6) 0.24452(10) 0.0381(4) Uani d . . . 1 . .
C C6 0.5496(4) 0.61436(15) 0.04886(19) 0.0489(9) Uani d . . . 1 . .
H H6 0.485923 0.623907 0.087715 0.059 Uiso calc U . R 1 . .
F F7 0.2962(2) 0.54983(8) 0.13841(12) 0.0597(6) Uani d . . . 1 . .
C C7 0.4723(4) 0.57673(18) -0.0023(2) 0.0638(12) Uani d . . . 1 . .
H H7A 0.383306 0.591154 -0.022289 0.096 Uiso calc U . R 1 . .
H H7B 0.454052 0.546346 0.02556 0.096 Uiso calc U . R 1 . .
H H7C 0.529673 0.568452 -0.043036 0.096 Uiso calc U . R 1 . .
C C8 0.5809(5) 0.66117(17) 0.0062(2) 0.0671(12) Uani d . . . 1 . .
H H8A 0.645889 0.653145 -0.031208 0.101 Uiso calc U . R 1 . .
H H8B 0.623168 0.686258 0.040378 0.101 Uiso calc U . R 1 . .
H H8C 0.493752 0.674405 -0.018097 0.101 Uiso calc U . R 1 . .
F F8 0.1226(2) 0.48483(10) 0.05992(12) 0.0697(7) Uani d . . . 1 . .
F F9 0.1327(2) 0.38589(9) 0.09696(11) 0.0595(6) Uani d . . . 1 . .
C C9 0.5875(4) 0.62287(12) 0.26541(19) 0.0405(8) Uani d . . . 1 . .
H H9 0.626944 0.590324 0.265083 0.049 Uiso calc U . R 1 . .
C C10 0.4759(4) 0.63020(13) 0.3088(2) 0.0457(9) Uani d . . . 1 . .
H H10 0.438965 0.603426 0.33566 0.055 Uiso calc U . R 1 . .
F F10 0.30270(18) 0.35428(6) 0.20882(10) 0.0368(4) Uani d . . . 1 . .
C C11 0.4215(4) 0.67692(13) 0.31157(19) 0.0480(9) Uani d . . . 1 . .
H H11 0.347776 0.683618 0.342281 0.058 Uiso calc U . R 1 . .
F F11 0.52627(19) 0.29622(6) 0.26633(9) 0.0346(4) Uani d . . . 1 . .
C C20 1.0735(3) 0.51817(11) 0.30535(18) 0.0348(7) Uani d . . . 1 . .
H H20 1.135943 0.494811 0.329621 0.042 Uiso calc U . R 1 . .
C C12 0.4754(3) 0.71601(11) 0.26818(17) 0.0335(7) Uani d . . . 1 . .
F F12 0.6780(2) 0.25545(6) 0.16664(10) 0.0446(5) Uani d . . . 1 . .
C C21 1.0619(3) 0.56669(12) 0.33395(16) 0.0317(7) Uani d . . . 1 . .
C C13 0.4215(4) 0.76472(13) 0.2685(2) 0.0444(8) Uani d . . . 1 . .
H H13 0.348952 0.772811 0.299293 0.053 Uiso calc U . R 1 . .
F F13 0.8491(2) 0.31165(7) 0.08900(10) 0.0481(5) Uani d . . . 1 . .
C C22 1.1367(4) 0.58230(14) 0.39985(18) 0.0433(8) Uani d . . . 1 . .
H H22 1.199872 0.559878 0.425637 0.052 Uiso calc U . R 1 . .
C C14 0.4726(4) 0.79981(13) 0.2253(2) 0.0433(8) Uani d . . . 1 . .
H H14 0.434601 0.832594 0.22513 0.052 Uiso calc U . R 1 . .
F F14 0.85688(18) 0.41315(7) 0.11052(10) 0.0396(4) Uani d . . . 1 . .
C C24 1.0281(4) 0.66237(13) 0.38954(19) 0.0461(9) Uani d . . . 1 . .
H H24 1.016738 0.694922 0.409055 0.055 Uiso calc U . R 1 . .
C C16 0.6390(3) 0.74263(11) 0.17941(18) 0.0374(7) Uani d . . . 1 . .
H H16 0.713838 0.735906 0.149413 0.045 Uiso calc U . R 1 . .
F F16 0.20223(17) 0.40430(6) 0.33542(9) 0.0325(4) Uani d . . . 1 . .
C C23 1.1196(4) 0.62897(14) 0.42701(19) 0.0475(9) Uani d . . . 1 . .
H H23 1.170301 0.638876 0.471716 0.057 Uiso calc U . R 1 . .
C C15 0.5811(3) 0.78883(12) 0.18054(19) 0.0374(8) Uani d . . . 1 . .
H H15 0.615021 0.814343 0.150188 0.045 Uiso calc U . R 1 . .
F F15 0.69813(17) 0.45508(6) 0.20519(9) 0.0309(4) Uani d . . . 1 . .
C C17 0.5850(3) 0.70397(11) 0.22455(16) 0.0302(7) Uani d . . . 1 . .
F F17 0.10745(19) 0.35277(7) 0.44461(10) 0.0437(5) Uani d . . . 1 . .
C C18 0.9085(3) 0.53977(11) 0.20728(18) 0.0326(7) Uani d . . . 1 . .
H H18 0.856016 0.529899 0.163108 0.039 Uiso calc U . R 1 . .
F F18 0.2818(2) 0.29668(7) 0.53620(11) 0.0547(6) Uani d . . . 1 . .
F F19 0.5571(2) 0.29115(7) 0.51117(10) 0.0503(5) Uani d . . . 1 . .
C C19 0.9953(3) 0.50489(12) 0.24305(18) 0.0360(8) Uani d . . . 1 . .
H H19 1.000113 0.471886 0.224192 0.043 Uiso calc U . R 1 . .
F F20 0.65563(18) 0.34121(6) 0.40025(9) 0.0347(4) Uani d . . . 1 . .
C C39 0.6073(3) 0.37805(10) 0.24358(15) 0.0223(6) Uani d . . . 1 . .
C C40 0.6068(3) 0.32759(10) 0.22949(15) 0.0267(6) Uani d . . . 1 . .
C C41 0.6849(3) 0.30552(10) 0.17769(16) 0.0309(7) Uani d . . . 1 . .
C C42 0.7712(3) 0.33345(11) 0.13795(16) 0.0320(7) Uani d . . . 1 . .
C C43 0.7751(3) 0.38406(11) 0.14929(15) 0.0281(6) Uani d . . . 1 . .
C C44 0.6927(3) 0.40448(10) 0.19978(16) 0.0253(6) Uani d . . . 1 . .
C C45 0.4345(3) 0.37474(10) 0.35947(15) 0.0255(6) Uani d . . . 1 . .
C C46 0.2961(3) 0.37579(10) 0.37570(16) 0.0279(6) Uani d . . . 1 . .
C C47 0.2435(3) 0.34989(11) 0.43322(17) 0.0334(7) Uani d . . . 1 . .
C C48 0.3311(4) 0.32146(11) 0.47928(17) 0.0376(8) Uani d . . . 1 . .
C C49 0.4698(4) 0.31900(11) 0.46670(17) 0.0346(7) Uani d . . . 1 . .
C C50 0.5172(3) 0.34502(11) 0.40840(16) 0.0293(7) Uani d . . . 1 . .
C C29 0.5946(3) 0.52266(10) 0.43235(16) 0.0289(6) Uani d . . . 1 . .
C C28 0.5298(3) 0.48761(10) 0.38686(15) 0.0246(6) Uani d . . . 1 . .
C C27 0.5974(3) 0.45006(10) 0.35069(15) 0.0229(6) Uani d . . . 1 . .
C C26 0.9692(3) 0.60056(11) 0.29606(16) 0.0294(7) Uani d . . . 1 . .
C C25 0.9539(3) 0.64888(12) 0.32482(18) 0.0390(8) Uani d . . . 1 . .
H H25 0.892511 0.672108 0.299509 0.047 Uiso calc U . R 1 . .
C C30 0.7366(3) 0.52019(11) 0.44777(16) 0.0305(7) Uani d . . . 1 . .
C C31 0.8089(3) 0.48266(10) 0.41714(16) 0.0269(6) Uani d . . . 1 . .
C C32 0.7404(3) 0.44930(10) 0.36971(15) 0.0246(6) Uani d . . . 1 . .
C C33_1 0.3946(3) 0.43450(10) 0.23484(15) 0.0260(6) Uani d . . D 1 . .
C C34_1 0.3041(3) 0.40338(10) 0.19327(15) 0.0297(6) Uani d . . D 1 . .
C C35_1 0.2157(3) 0.41892(12) 0.13547(16) 0.0386(8) Uani d . . D 1 . .
C C36_1 0.2120(3) 0.46847(13) 0.11536(17) 0.0438(8) Uani d . . D 1 . .
C C37_1 0.2994(3) 0.50087(11) 0.15507(17) 0.0396(8) Uani d . . D 1 . .
C C38_1 0.3894(3) 0.48375(10) 0.21217(15) 0.0295(6) Uani d . . D 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al1 C1 . 1.958(3) ?
Al1 C5 . 1.966(3) ?
Al1 N2 . 2.000(3) ?
Al1 N1 . 2.001(3) ?
C1 C2 . 1.537(4) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
F1 C28 . 1.354(3) ?
B1 C39 . 1.644(4) ?
B1 C45 . 1.647(4) ?
B1 C27 . 1.656(4) ?
B1 C33_1 . 1.657(4) ?
N1 C9 . 1.317(4) ?
N1 C17 . 1.372(4) ?
F2 C29 . 1.350(3) ?
C2 C3 . 1.518(4) ?
C2 C4 . 1.524(4) ?
C2 H2 . 1.0 ?
N2 C18 . 1.332(4) ?
N2 C26 . 1.389(4) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
F3 C30 . 1.345(3) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
F4 C31 . 1.339(3) ?
F5 C32 . 1.351(3) ?
C5 C6 . 1.529(5) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
F6 C38_1 . 1.344(3) ?
C6 C8 . 1.515(6) ?
C6 C7 . 1.522(5) ?
C6 H6 . 1.0 ?
F7 C37_1 . 1.345(3) ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
F8 C36_1 . 1.343(3) ?
F9 C35_1 . 1.348(3) ?
C9 C10 . 1.390(4) ?
C9 H9 . 0.95 ?
C10 C11 . 1.358(5) ?
C10 H10 . 0.95 ?
F10 C34_1 . 1.345(3) ?
C11 C12 . 1.429(5) ?
C11 H11 . 0.95 ?
F11 C40 . 1.351(3) ?
C20 C19 . 1.354(5) ?
C20 C21 . 1.406(4) ?
C20 H20 . 0.95 ?
C12 C17 . 1.401(4) ?
C12 C13 . 1.403(4) ?
F12 C41 . 1.356(3) ?
C21 C22 . 1.408(5) ?
C21 C26 . 1.410(4) ?
C13 C14 . 1.339(5) ?
C13 H13 . 0.95 ?
F13 C42 . 1.337(3) ?
C22 C23 . 1.357(5) ?
C22 H22 . 0.95 ?
C14 C15 . 1.400(5) ?
C14 H14 . 0.95 ?
F14 C43 . 1.342(3) ?
C24 C25 . 1.372(5) ?
C24 C23 . 1.393(5) ?
C24 H24 . 0.95 ?
C16 C15 . 1.357(4) ?
C16 C17 . 1.440(4) ?
C16 H16 . 0.95 ?
F16 C46 . 1.351(3) ?
C23 H23 . 0.95 ?
C15 H15 . 0.95 ?
F15 C44 . 1.359(3) ?
F17 C47 . 1.338(3) ?
C18 C19 . 1.379(4) ?
C18 H18 . 0.95 ?
F18 C48 . 1.343(3) ?
F19 C49 . 1.343(4) ?
C19 H19 . 0.95 ?
F20 C50 . 1.351(3) ?
C39 C40 . 1.375(4) ?
C39 C44 . 1.379(4) ?
C40 C41 . 1.379(4) ?
C41 C42 . 1.362(4) ?
C42 C43 . 1.371(4) ?
C43 C44 . 1.368(4) ?
C45 C46 . 1.381(4) ?
C45 C50 . 1.393(4) ?
C46 C47 . 1.380(4) ?
C47 C48 . 1.369(5) ?
C48 C49 . 1.368(5) ?
C49 C50 . 1.372(4) ?
C29 C28 . 1.367(4) ?
C29 C30 . 1.370(4) ?
C28 C27 . 1.388(4) ?
C27 C32 . 1.388(4) ?
C26 C25 . 1.407(4) ?
C25 H25 . 0.95 ?
C30 C31 . 1.363(4) ?
C31 C32 . 1.372(4) ?
C33_1 C38_1 . 1.381(3) ?
C33_1 C34_1 . 1.383(3) ?
C34_1 C35_1 . 1.361(4) ?
C35_1 C36_1 . 1.375(4) ?
C36_1 C37_1 . 1.371(4) ?
C37_1 C38_1 . 1.374(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Al1 C5 . . 126.24(15) ?
C1 Al1 N2 . . 103.59(12) ?
C5 Al1 N2 . . 106.12(13) ?
C1 Al1 N1 . . 116.09(12) ?
C5 Al1 N1 . . 101.84(13) ?
N2 Al1 N1 . . 99.53(11) ?
C2 C1 Al1 . . 114.9(2) ?
C2 C1 H1A . . 108.5 ?
Al1 C1 H1A . . 108.5 ?
C2 C1 H1B . . 108.5 ?
Al1 C1 H1B . . 108.5 ?
H1A C1 H1B . . 107.5 ?
C39 B1 C45 . . 114.9(2) ?
C39 B1 C27 . . 112.4(2) ?
C45 B1 C27 . . 101.7(2) ?
C39 B1 C33_1 . . 100.2(2) ?
C45 B1 C33_1 . . 114.0(2) ?
C27 B1 C33_1 . . 114.1(2) ?
C9 N1 C17 . . 117.1(3) ?
C9 N1 Al1 . . 116.2(2) ?
C17 N1 Al1 . . 126.4(2) ?
C3 C2 C4 . . 110.1(3) ?
C3 C2 C1 . . 111.5(3) ?
C4 C2 C1 . . 110.8(3) ?
C3 C2 H2 . . 108.1 ?
C4 C2 H2 . . 108.1 ?
C1 C2 H2 . . 108.1 ?
C18 N2 C26 . . 117.9(3) ?
C18 N2 Al1 . . 116.5(2) ?
C26 N2 Al1 . . 124.7(2) ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C2 C4 H4A . . 109.5 ?
C2 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C2 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C6 C5 Al1 . . 117.6(2) ?
C6 C5 H5A . . 107.9 ?
Al1 C5 H5A . . 107.9 ?
C6 C5 H5B . . 107.9 ?
Al1 C5 H5B . . 107.9 ?
H5A C5 H5B . . 107.2 ?
C8 C6 C7 . . 110.1(3) ?
C8 C6 C5 . . 112.0(3) ?
C7 C6 C5 . . 111.6(3) ?
C8 C6 H6 . . 107.7 ?
C7 C6 H6 . . 107.7 ?
C5 C6 H6 . . 107.7 ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C6 C8 H8A . . 109.5 ?
C6 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C6 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N1 C9 C10 . . 125.6(3) ?
N1 C9 H9 . . 117.2 ?
C10 C9 H9 . . 117.2 ?
C11 C10 C9 . . 117.7(3) ?
C11 C10 H10 . . 121.1 ?
C9 C10 H10 . . 121.1 ?
C10 C11 C12 . . 119.9(3) ?
C10 C11 H11 . . 120.0 ?
C12 C11 H11 . . 120.0 ?
C19 C20 C21 . . 119.7(3) ?
C19 C20 H20 . . 120.1 ?
C21 C20 H20 . . 120.1 ?
C17 C12 C13 . . 120.6(3) ?
C17 C12 C11 . . 117.4(3) ?
C13 C12 C11 . . 122.0(3) ?
C20 C21 C22 . . 122.5(3) ?
C20 C21 C26 . . 118.6(3) ?
C22 C21 C26 . . 118.8(3) ?
C14 C13 C12 . . 119.9(3) ?
C14 C13 H13 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C23 C22 C21 . . 120.9(3) ?
C23 C22 H22 . . 119.6 ?
C21 C22 H22 . . 119.6 ?
C13 C14 C15 . . 120.9(3) ?
C13 C14 H14 . . 119.6 ?
C15 C14 H14 . . 119.6 ?
C25 C24 C23 . . 120.9(3) ?
C25 C24 H24 . . 119.6 ?
C23 C24 H24 . . 119.6 ?
C15 C16 C17 . . 118.8(3) ?
C15 C16 H16 . . 120.6 ?
C17 C16 H16 . . 120.6 ?
C22 C23 C24 . . 120.2(3) ?
C22 C23 H23 . . 119.9 ?
C24 C23 H23 . . 119.9 ?
C16 C15 C14 . . 121.6(3) ?
C16 C15 H15 . . 119.2 ?
C14 C15 H15 . . 119.2 ?
N1 C17 C12 . . 122.1(3) ?
N1 C17 C16 . . 119.6(3) ?
C12 C17 C16 . . 118.3(3) ?
N2 C18 C19 . . 124.0(3) ?
N2 C18 H18 . . 118.0 ?
C19 C18 H18 . . 118.0 ?
C20 C19 C18 . . 119.3(3) ?
C20 C19 H19 . . 120.3 ?
C18 C19 H19 . . 120.3 ?
C40 C39 C44 . . 113.0(2) ?
C40 C39 B1 . . 127.8(2) ?
C44 C39 B1 . . 118.8(2) ?
F11 C40 C39 . . 120.9(2) ?
F11 C40 C41 . . 115.5(2) ?
C39 C40 C41 . . 123.6(3) ?
F12 C41 C42 . . 119.3(3) ?
F12 C41 C40 . . 120.1(3) ?
C42 C41 C40 . . 120.6(3) ?
F13 C42 C41 . . 120.3(3) ?
F13 C42 C43 . . 121.4(3) ?
C41 C42 C43 . . 118.3(3) ?
F14 C43 C44 . . 120.6(3) ?
F14 C43 C42 . . 120.4(3) ?
C44 C43 C42 . . 119.0(3) ?
F15 C44 C43 . . 115.2(2) ?
F15 C44 C39 . . 119.4(2) ?
C43 C44 C39 . . 125.4(3) ?
C46 C45 C50 . . 112.6(3) ?
C46 C45 B1 . . 126.9(3) ?
C50 C45 B1 . . 120.0(3) ?
F16 C46 C47 . . 115.2(3) ?
F16 C46 C45 . . 120.5(2) ?
C47 C46 C45 . . 124.3(3) ?
F17 C47 C48 . . 119.8(3) ?
F17 C47 C46 . . 120.3(3) ?
C48 C47 C46 . . 119.8(3) ?
F18 C48 C49 . . 120.6(3) ?
F18 C48 C47 . . 120.5(3) ?
C49 C48 C47 . . 118.9(3) ?
F19 C49 C48 . . 119.7(3) ?
F19 C49 C50 . . 121.1(3) ?
C48 C49 C50 . . 119.2(3) ?
F20 C50 C49 . . 115.6(3) ?
F20 C50 C45 . . 119.3(2) ?
C49 C50 C45 . . 125.1(3) ?
F2 C29 C28 . . 120.9(3) ?
F2 C29 C30 . . 119.8(3) ?
C28 C29 C30 . . 119.2(2) ?
F1 C28 C29 . . 116.0(2) ?
F1 C28 C27 . . 118.9(2) ?
C29 C28 C27 . . 125.1(3) ?
C28 C27 C32 . . 112.4(2) ?
C28 C27 B1 . . 121.0(2) ?
C32 C27 B1 . . 126.4(2) ?
N2 C26 C25 . . 120.2(3) ?
N2 C26 C21 . . 120.4(3) ?
C25 C26 C21 . . 119.4(3) ?
C24 C25 C26 . . 119.8(3) ?
C24 C25 H25 . . 120.1 ?
C26 C25 H25 . . 120.1 ?
F3 C30 C31 . . 120.9(3) ?
F3 C30 C29 . . 120.3(3) ?
C31 C30 C29 . . 118.7(3) ?
F4 C31 C30 . . 119.9(2) ?
F4 C31 C32 . . 120.0(2) ?
C30 C31 C32 . . 120.1(3) ?
F5 C32 C31 . . 115.1(2) ?
F5 C32 C27 . . 120.7(2) ?
C31 C32 C27 . . 124.2(3) ?
C38_1 C33_1 C34_1 . . 114.0(2) ?
C38_1 C33_1 B1 . . 127.2(2) ?
C34_1 C33_1 B1 . . 118.4(2) ?
F10 C34_1 C35_1 . . 116.4(2) ?
F10 C34_1 C33_1 . . 119.4(2) ?
C35_1 C34_1 C33_1 . . 124.2(3) ?
F9 C35_1 C34_1 . . 120.4(3) ?
F9 C35_1 C36_1 . . 119.5(3) ?
C34_1 C35_1 C36_1 . . 120.0(3) ?
F8 C36_1 C37_1 . . 121.0(3) ?
F8 C36_1 C35_1 . . 121.0(3) ?
C37_1 C36_1 C35_1 . . 117.9(3) ?
F7 C37_1 C36_1 . . 119.7(3) ?
F7 C37_1 C38_1 . . 119.8(3) ?
C36_1 C37_1 C38_1 . . 120.5(3) ?
F6 C38_1 C37_1 . . 114.9(2) ?
F6 C38_1 C33_1 . . 121.9(2) ?
C37_1 C38_1 C33_1 . . 123.3(3) ?



####################################################################### 
# 
# 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_DMAAliBu2_BC6F5
_database_code_depnum_ccdc_archive 'CCDC 2372889'
loop_
_audit_author_name
_audit_author_address
'Leonardo Tensi'
;Department of Pharmaceutical Sciences, Delphi Star Labs
Italy
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H40 Al B F20 N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1062.61

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6860(6)
_cell_length_b                   12.8057(6)
_cell_length_c                   16.3034(9)
_cell_angle_alpha                66.945(2)
_cell_angle_beta                 69.445(2)
_cell_angle_gamma                85.521(2)
_cell_volume                     2276.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9821
_cell_measurement_theta_min      2.6067
_cell_measurement_theta_max      28.2565
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       Prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080

_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_T_max  0.7457

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'Incoatec ImuS3.0 microfocus sealed-tube'
_diffrn_source_type              ?

_diffrn_radiation_type           Mo-Ka
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            40474
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             11256
_reflns_number_gt                8862
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0983
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_number_reflns         11256
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+1.2327P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al1 0.70792(3) 0.33258(4) 0.25280(3) 0.02010(10) Uani d . . . 1.0 . .
F F1 -0.02833(7) 0.61027(7) 0.36425(7) 0.0271(2) Uani d . . . 1.0 . .
B B1 0.11584(12) 0.81562(13) 0.25227(12) 0.0184(3) Uani d . . . 1.0 . .
N N1 0.58255(10) 0.21139(11) 0.35818(9) 0.0231(3) Uani d . . . 1.0 . .
C C1 0.68488(13) 0.47341(13) 0.27751(12) 0.0273(3) Uani d . . . 1.0 . .
H H1A 0.750653 0.52687 0.230707 0.033 Uiso calc U P R 0.875(6) A 1
H H1B 0.618404 0.506354 0.260712 0.033 Uiso calc U P R 0.875(6) A 1
H H1C 0.696873 0.535214 0.214355 0.033 Uiso calc U P R 0.125(6) A 2
H H1D 0.603192 0.468917 0.313917 0.033 Uiso calc U P R 0.125(6) A 2
F F2 0.02773(8) 0.40047(7) 0.44857(7) 0.0314(2) Uani d . . . 1.0 . .
N N2 0.67540(11) 0.37395(11) 0.12712(9) 0.0253(3) Uani d . . . 1.0 . .
C C3 0.6559(2) 0.6020(2) 0.3673(2) 0.0718(8) Uani d . . . 1.0 . .
H H3A 0.589273 0.630875 0.350533 0.086 Uiso calc U P R 0.875(6) A 1
H H3B 0.723402 0.648932 0.317869 0.086 Uiso calc U P R 0.875(6) A 1
H H3C 0.647622 0.605163 0.428371 0.086 Uiso calc U P R 0.875(6) A 1
H H3D 0.58954 0.611084 0.348188 0.086 Uiso calc U P R 0.125(6) A 2
H H3E 0.695515 0.676588 0.343092 0.086 Uiso calc U P R 0.125(6) A 2
H H3F 0.631936 0.568253 0.436906 0.086 Uiso calc U P R 0.125(6) A 2
F F3 0.24558(8) 0.36304(8) 0.44104(8) 0.0369(2) Uani d . . . 1.0 . .
F F4 0.40495(7) 0.53934(8) 0.34172(7) 0.0338(2) Uani d . . . 1.0 . .
C C4 0.7588(2) 0.4289(2) 0.41449(17) 0.0559(6) Uani d . . . 1.0 . .
H H4A 0.738769 0.429269 0.478163 0.067 Uiso calc U P R 0.875(6) A 1
H H4B 0.829844 0.474813 0.372563 0.067 Uiso calc U P R 0.875(6) A 1
H H4C 0.767725 0.350601 0.418342 0.067 Uiso calc U P R 0.875(6) A 1
H H4D 0.685892 0.402421 0.466329 0.067 Uiso calc U P R 0.125(6) A 2
H H4E 0.807597 0.463365 0.433594 0.067 Uiso calc U P R 0.125(6) A 2
H H4F 0.794645 0.364325 0.400397 0.067 Uiso calc U P R 0.125(6) A 2
F F5 0.35461(7) 0.74567(7) 0.24744(6) 0.0257(2) Uani d . . . 1.0 . .
C C5 0.85181(12) 0.25850(13) 0.23176(12) 0.0254(3) Uani d . . . 1.0 . .
H H01C 0.85376 0.207526 0.295083 0.03 Uiso calc U . R 1.0 . .
H H01D 0.849197 0.209321 0.198314 0.03 Uiso calc U . R 1.0 . .
F F6 0.26625(8) 0.79221(8) 0.08360(7) 0.0283(2) Uani d . . . 1.0 . .
C C6 0.96558(13) 0.33100(14) 0.17630(14) 0.0348(4) Uani d . . . 1.0 . .
H H01W 0.959839 0.392673 0.117277 0.042 Uiso calc U . R 1.0 . .
F F7 0.41163(8) 0.94749(9) -0.06894(7) 0.0362(2) Uani d . . . 1.0 . .
C C7 0.99485(19) 0.3850(2) 0.2327(3) 0.0818(10) Uani d . . . 1.0 . .
H H02A 1.068908 0.426818 0.195852 0.123 Uiso calc U . R 1.0 . .
H H02B 0.99708 0.325911 0.292388 0.123 Uiso calc U . R 1.0 . .
H H02C 0.937737 0.437691 0.246688 0.123 Uiso calc U . R 1.0 . .
C C30 0.26859(11) 0.66400(12) 0.29676(10) 0.0203(3) Uani d . . . 1.0 . .
C C31 0.21944(11) 0.91095(12) 0.17025(10) 0.0189(3) Uani d . . . 1.0 . .
C C32 0.28112(12) 0.89329(12) 0.08832(11) 0.0219(3) Uani d . . . 1.0 . .
C C33 0.35792(12) 0.97191(14) 0.00800(11) 0.0253(3) Uani d . . . 1.0 . .
C C34 0.37852(12) 1.07576(14) 0.00781(11) 0.0268(3) Uani d . . . 1.0 . .
C C35 0.32352(12) 1.09701(13) 0.08785(12) 0.0251(3) Uani d . . . 1.0 . .
C C36 0.24539(11) 1.01604(12) 0.16668(11) 0.0210(3) Uani d . . . 1.0 . .
C C37 0.04834(11) 0.84274(12) 0.34816(10) 0.0197(3) Uani d . . . 1.0 . .
C C38 -0.06710(12) 0.84975(12) 0.38878(11) 0.0228(3) Uani d . . . 1.0 . .
C C39 -0.11713(12) 0.86569(13) 0.47257(12) 0.0274(3) Uani d . . . 1.0 . .
C C40 -0.05379(14) 0.86982(13) 0.52427(12) 0.0284(3) Uani d . . . 1.0 . .
C C41 0.06094(13) 0.86123(13) 0.48869(11) 0.0255(3) Uani d . . . 1.0 . .
C C42 0.10784(11) 0.84826(12) 0.40391(11) 0.0208(3) Uani d . . . 1.0 . .
C C43 0.03437(11) 0.81908(12) 0.19079(11) 0.0215(3) Uani d . . . 1.0 . .
C C44 0.02195(13) 0.73772(13) 0.15784(12) 0.0253(3) Uani d . . . 1.0 . .
C C45 -0.04583(14) 0.74700(16) 0.10522(13) 0.0330(4) Uani d . . . 1.0 . .
C C46 -0.10418(14) 0.84230(18) 0.08129(13) 0.0372(4) Uani d . . . 1.0 . .
C C47 -0.09223(13) 0.92826(15) 0.10847(12) 0.0315(4) Uani d . . . 1.0 . .
C C48 -0.02338(12) 0.91559(13) 0.16075(11) 0.0252(3) Uani d . . . 1.0 . .
C C29 0.29800(12) 0.55744(13) 0.34433(11) 0.0237(3) Uani d . . . 1.0 . .
C C28 0.21727(13) 0.46752(12) 0.39556(11) 0.0248(3) Uani d . . . 1.0 . .
C C27 0.10783(12) 0.48697(12) 0.39933(11) 0.0232(3) Uani d . . . 1.0 . .
C C26 0.08166(11) 0.59555(12) 0.35342(11) 0.0210(3) Uani d . . . 1.0 . .
C C25 0.15988(11) 0.68888(12) 0.29803(10) 0.0191(3) Uani d . . . 1.0 . .
C C24 0.54946(15) 0.53505(14) 0.11410(12) 0.0314(4) Uani d . . . 1.0 . .
H H01G 0.612178 0.58451 0.097723 0.038 Uiso calc U . R 1.0 . .
C C23 0.44421(16) 0.57719(16) 0.12172(14) 0.0362(4) Uani d . . . 1.0 . .
H H01R 0.435426 0.65546 0.110266 0.043 Uiso calc U . R 1.0 . .
C C22 0.35198(15) 0.50699(17) 0.14571(13) 0.0353(4) Uani d . . . 1.0 . .
H H01X 0.279437 0.535818 0.152669 0.042 Uiso calc U . R 1.0 . .
C C21 0.36649(15) 0.39424(17) 0.15949(14) 0.0370(4) Uani d . . . 1.0 . .
H H01V 0.30356 0.345445 0.175191 0.044 Uiso calc U . R 1.0 . .
C C20 0.47213(14) 0.35119(14) 0.15068(13) 0.0315(4) Uani d . . . 1.0 . .
H H01Q 0.481346 0.27388 0.158662 0.038 Uiso calc U . R 1.0 . .
F F20 -0.01431(8) 1.00379(8) 0.18396(7) 0.0317(2) Uani d . . . 1.0 . .
C C8 1.06071(15) 0.25849(19) 0.14732(17) 0.0496(5) Uani d . . . 1.0 . .
H H012 1.131857 0.305764 0.111701 0.074 Uiso calc U . R 1.0 . .
H H013 1.04471 0.226053 0.107214 0.074 Uiso calc U . R 1.0 . .
H H014 1.066888 0.196891 0.204375 0.074 Uiso calc U . R 1.0 . .
F F8 0.45053(8) 1.15556(9) -0.07015(7) 0.0389(3) Uani d . . . 1.0 . .
C C9 0.47723(13) 0.27143(15) 0.38427(13) 0.0320(4) Uani d . . . 1.0 . .
H H9 0.418539 0.217172 0.438861 0.048 Uiso calc U . R 1.0 . .
H H01I 0.451015 0.303652 0.330087 0.048 Uiso calc U . R 1.0 . .
H H01J 0.493375 0.332661 0.400873 0.048 Uiso calc U . R 1.0 . .
F F9 0.34395(8) 1.19824(8) 0.08879(8) 0.0373(2) Uani d . . . 1.0 . .
C C10 0.61697(15) 0.16541(15) 0.44475(12) 0.0320(4) Uani d . . . 1.0 . .
H H01N 0.557738 0.110312 0.49793 0.048 Uiso calc U . R 1.0 . .
H H01O 0.627943 0.228111 0.461782 0.048 Uiso calc U . R 1.0 . .
H H01P 0.687603 0.127917 0.430825 0.048 Uiso calc U . R 1.0 . .
F F10 0.19463(7) 1.04681(7) 0.24072(6) 0.0270(2) Uani d . . . 1.0 . .
C C11 0.56208(12) 0.11456(13) 0.33608(11) 0.0231(3) Uani d . . . 1.0 . .
F F11 -0.14011(7) 0.83901(8) 0.34838(7) 0.0307(2) Uani d . . . 1.0 . .
C C12 0.46044(13) 0.09589(14) 0.32814(12) 0.0276(3) Uani d . . . 1.0 . .
H H01E 0.401228 0.144676 0.338337 0.033 Uiso calc U . R 1.0 . .
F F12 -0.22937(7) 0.87652(9) 0.50496(8) 0.0373(2) Uani d . . . 1.0 . .
C C13 0.44542(14) 0.00565(15) 0.30523(12) 0.0325(4) Uani d . . . 1.0 . .
H H01K 0.376048 -0.00616 0.299058 0.039 Uiso calc U . R 1.0 . .
F F13 -0.10258(9) 0.88181(9) 0.60753(7) 0.0418(3) Uani d . . . 1.0 . .
C C14 0.52975(15) -0.06684(14) 0.29138(12) 0.0338(4) Uani d . . . 1.0 . .
H H01L 0.519035 -0.128104 0.275452 0.041 Uiso calc U . R 1.0 . .
F F14 0.12620(9) 0.86770(9) 0.53677(7) 0.0357(2) Uani d . . . 1.0 . .
C C18 0.76869(15) 0.46237(17) 0.05386(12) 0.0381(4) Uani d . . . 1.0 . .
H H01Y 0.754083 0.495563 -0.006116 0.057 Uiso calc U . R 1.0 . .
H H01Z 0.840859 0.426826 0.043636 0.057 Uiso calc U . R 1.0 . .
H H010 0.771846 0.522285 0.076359 0.057 Uiso calc U . R 1.0 . .
F F18 -0.17078(10) 0.85189(13) 0.03070(9) 0.0574(4) Uani d . . . 1.0 . .
C C17 0.69044(16) 0.27547(16) 0.09622(14) 0.0364(4) Uani d . . . 1.0 . .
H H01S 0.67515 0.298433 0.036869 0.055 Uiso calc U . R 1.0 . .
H H01T 0.637873 0.211241 0.145725 0.055 Uiso calc U . R 1.0 . .
H H01U 0.768069 0.252728 0.085979 0.055 Uiso calc U . R 1.0 . .
F F17 -0.05424(10) 0.66275(11) 0.07716(9) 0.0496(3) Uani d . . . 1.0 . .
C C16 0.64715(13) 0.04096(13) 0.32293(12) 0.0275(3) Uani d . . . 1.0 . .
H H01F 0.716685 0.052476 0.328993 0.033 Uiso calc U . R 1.0 . .
F F16 0.07800(8) 0.64178(8) 0.17494(7) 0.0320(2) Uani d . . . 1.0 . .
C C15 0.63033(14) -0.04924(14) 0.30097(13) 0.0327(4) Uani d . . . 1.0 . .
H H01M 0.688511 -0.099514 0.292407 0.039 Uiso calc U . R 1.0 . .
F F15 0.22109(7) 0.84018(8) 0.37423(6) 0.02513(19) Uani d . . . 1.0 . .
C C19 0.56420(13) 0.42082(13) 0.13024(11) 0.0237(3) Uani d . . . 1.0 . .
F F19 -0.14744(9) 1.02343(10) 0.08445(8) 0.0442(3) Uani d . . . 1.0 . .
C C2A 0.66757(18) 0.47772(18) 0.37553(16) 0.0355(6) Uani d . P . 0.875(6) A 1
H H2A 0.595059 0.433251 0.422157 0.043 Uiso calc U P R 0.875(6) A 1
C C2B 0.7401(11) 0.5193(12) 0.3238(11) 0.031(4) Uani d . P . 0.125(6) A 2
H H2B 0.813118 0.56238 0.27684 0.037 Uiso calc U P R 0.125(6) 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al1 C5 . 1.9733(16) ?
Al1 C1 . 1.9760(16) ?
Al1 N1 . 2.0660(13) ?
Al1 N2 . 2.0877(14) ?
F1 C26 . 1.3513(16) ?
B1 C25 . 1.645(2) ?
B1 C37 . 1.654(2) ?
B1 C31 . 1.656(2) ?
B1 C43 . 1.661(2) ?
N1 C11 . 1.4836(19) ?
N1 C9 . 1.501(2) ?
N1 C10 . 1.507(2) ?
C1 C2B . 1.479(13) ?
C1 C2A . 1.558(3) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C1 H1C . 0.99 ?
C1 H1D . 0.99 ?
F2 C27 . 1.3455(16) ?
N2 C19 . 1.481(2) ?
N2 C18 . 1.506(2) ?
N2 C17 . 1.508(2) ?
C3 C2A . 1.544(3) ?
C3 C2B . 1.627(13) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C3 H3D . 0.98 ?
C3 H3E . 0.98 ?
C3 H3F . 0.98 ?
F3 C28 . 1.3430(17) ?
F4 C29 . 1.3470(16) ?
C4 C2A . 1.492(3) ?
C4 C2B . 1.563(16) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C4 H4D . 0.98 ?
C4 H4E . 0.98 ?
C4 H4F . 0.98 ?
F5 C30 . 1.3544(15) ?
C5 C6 . 1.549(2) ?
C5 H01C . 0.99 ?
C5 H01D . 0.99 ?
F6 C32 . 1.3577(17) ?
C6 C7 . 1.496(3) ?
C6 C8 . 1.520(3) ?
C6 H01W . 1.0 ?
F7 C33 . 1.3450(19) ?
C7 H02A . 0.98 ?
C7 H02B . 0.98 ?
C7 H02C . 0.98 ?
C30 C29 . 1.377(2) ?
C30 C25 . 1.3859(19) ?
C31 C36 . 1.3846(19) ?
C31 C32 . 1.387(2) ?
C32 C33 . 1.379(2) ?
C33 C34 . 1.374(2) ?
C34 F8 . 1.3444(17) ?
C34 C35 . 1.369(2) ?
C35 F9 . 1.3486(17) ?
C35 C36 . 1.390(2) ?
C36 F10 . 1.3469(18) ?
C37 C38 . 1.3916(19) ?
C37 C42 . 1.393(2) ?
C38 F11 . 1.3528(17) ?
C38 C39 . 1.378(2) ?
C39 F12 . 1.3505(17) ?
C39 C40 . 1.370(2) ?
C40 F13 . 1.3446(19) ?
C40 C41 . 1.378(2) ?
C41 F14 . 1.3507(18) ?
C41 C42 . 1.371(2) ?
C42 F15 . 1.3553(16) ?
C43 C44 . 1.386(2) ?
C43 C48 . 1.393(2) ?
C44 F16 . 1.3517(18) ?
C44 C45 . 1.383(2) ?
C45 F17 . 1.350(2) ?
C45 C46 . 1.370(3) ?
C46 F18 . 1.3427(18) ?
C46 C47 . 1.373(3) ?
C47 F19 . 1.347(2) ?
C47 C48 . 1.381(2) ?
C48 F20 . 1.3481(18) ?
C29 C28 . 1.379(2) ?
C28 C27 . 1.375(2) ?
C27 C26 . 1.375(2) ?
C26 C25 . 1.3925(19) ?
C24 C23 . 1.383(3) ?
C24 C19 . 1.391(2) ?
C24 H01G . 0.95 ?
C23 C22 . 1.378(3) ?
C23 H01R . 0.95 ?
C22 C21 . 1.379(3) ?
C22 H01X . 0.95 ?
C21 C20 . 1.390(2) ?
C21 H01V . 0.95 ?
C20 C19 . 1.388(2) ?
C20 H01Q . 0.95 ?
C8 H012 . 0.98 ?
C8 H013 . 0.98 ?
C8 H014 . 0.98 ?
C9 H9 . 0.98 ?
C9 H01I . 0.98 ?
C9 H01J . 0.98 ?
C10 H01N . 0.98 ?
C10 H01O . 0.98 ?
C10 H01P . 0.98 ?
C11 C12 . 1.388(2) ?
C11 C16 . 1.391(2) ?
C12 C13 . 1.390(2) ?
C12 H01E . 0.95 ?
C13 C14 . 1.377(3) ?
C13 H01K . 0.95 ?
C14 C15 . 1.384(2) ?
C14 H01L . 0.95 ?
C18 H01Y . 0.98 ?
C18 H01Z . 0.98 ?
C18 H010 . 0.98 ?
C17 H01S . 0.98 ?
C17 H01T . 0.98 ?
C17 H01U . 0.98 ?
C16 C15 . 1.387(2) ?
C16 H01F . 0.95 ?
C15 H01M . 0.95 ?
C2A H2A . 1.0 ?
C2B H2B . 1.0 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 Al1 C1 . . 124.39(7) ?
C5 Al1 N1 . . 108.02(6) ?
C1 Al1 N1 . . 108.02(6) ?
C5 Al1 N2 . . 104.34(6) ?
C1 Al1 N2 . . 104.47(7) ?
N1 Al1 N2 . . 106.22(5) ?
C25 B1 C37 . . 101.91(11) ?
C25 B1 C31 . . 113.11(11) ?
C37 B1 C31 . . 114.79(11) ?
C25 B1 C43 . . 113.31(11) ?
C37 B1 C43 . . 112.97(11) ?
C31 B1 C43 . . 101.27(11) ?
C11 N1 C9 . . 111.90(11) ?
C11 N1 C10 . . 108.47(12) ?
C9 N1 C10 . . 105.86(13) ?
C11 N1 Al1 . . 115.78(9) ?
C9 N1 Al1 . . 107.73(10) ?
C10 N1 Al1 . . 106.53(9) ?
C2B C1 Al1 . . 130.3(6) ?
C2A C1 Al1 . . 123.92(13) ?
C2A C1 H1A . . 106.3 ?
Al1 C1 H1A . . 106.3 ?
C2A C1 H1B . . 106.3 ?
Al1 C1 H1B . . 106.3 ?
H1A C1 H1B . . 106.4 ?
C2B C1 H1C . . 104.7 ?
Al1 C1 H1C . . 104.7 ?
C2B C1 H1D . . 104.7 ?
Al1 C1 H1D . . 104.7 ?
H1C C1 H1D . . 105.7 ?
C19 N2 C18 . . 110.07(13) ?
C19 N2 C17 . . 110.84(12) ?
C18 N2 C17 . . 105.93(14) ?
C19 N2 Al1 . . 113.94(9) ?
C18 N2 Al1 . . 103.55(10) ?
C17 N2 Al1 . . 111.96(10) ?
C2A C3 H3A . . 109.5 ?
C2A C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C2A C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C2B C3 H3D . . 109.5 ?
C2B C3 H3E . . 109.5 ?
H3D C3 H3E . . 109.5 ?
C2B C3 H3F . . 109.5 ?
H3D C3 H3F . . 109.5 ?
H3E C3 H3F . . 109.5 ?
C2A C4 H4A . . 109.5 ?
C2A C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C2A C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C2B C4 H4D . . 109.5 ?
C2B C4 H4E . . 109.5 ?
H4D C4 H4E . . 109.5 ?
C2B C4 H4F . . 109.5 ?
H4D C4 H4F . . 109.5 ?
H4E C4 H4F . . 109.5 ?
C6 C5 Al1 . . 120.42(11) ?
C6 C5 H01C . . 107.2 ?
Al1 C5 H01C . . 107.2 ?
C6 C5 H01D . . 107.2 ?
Al1 C5 H01D . . 107.2 ?
H01C C5 H01D . . 106.9 ?
C7 C6 C8 . . 108.58(17) ?
C7 C6 C5 . . 112.56(17) ?
C8 C6 C5 . . 110.50(14) ?
C7 C6 H01W . . 108.4 ?
C8 C6 H01W . . 108.4 ?
C5 C6 H01W . . 108.4 ?
C6 C7 H02A . . 109.5 ?
C6 C7 H02B . . 109.5 ?
H02A C7 H02B . . 109.5 ?
C6 C7 H02C . . 109.5 ?
H02A C7 H02C . . 109.5 ?
H02B C7 H02C . . 109.5 ?
F5 C30 C29 . . 115.06(12) ?
F5 C30 C25 . . 121.06(13) ?
C29 C30 C25 . . 123.87(13) ?
C36 C31 C32 . . 113.38(13) ?
C36 C31 B1 . . 127.90(13) ?
C32 C31 B1 . . 118.21(12) ?
F6 C32 C33 . . 115.48(14) ?
F6 C32 C31 . . 119.37(12) ?
C33 C32 C31 . . 125.14(14) ?
F7 C33 C34 . . 120.51(14) ?
F7 C33 C32 . . 120.62(14) ?
C34 C33 C32 . . 118.87(15) ?
F8 C34 C35 . . 120.63(15) ?
F8 C34 C33 . . 120.47(15) ?
C35 C34 C33 . . 118.89(13) ?
F9 C35 C34 . . 119.40(13) ?
F9 C35 C36 . . 120.28(15) ?
C34 C35 C36 . . 120.31(14) ?
F10 C36 C31 . . 121.36(13) ?
F10 C36 C35 . . 115.30(13) ?
C31 C36 C35 . . 123.34(14) ?
C38 C37 C42 . . 112.47(14) ?
C38 C37 B1 . . 128.00(13) ?
C42 C37 B1 . . 119.16(12) ?
F11 C38 C39 . . 114.45(13) ?
F11 C38 C37 . . 121.42(14) ?
C39 C38 C37 . . 124.12(14) ?
F12 C39 C40 . . 119.27(15) ?
F12 C39 C38 . . 120.32(15) ?
C40 C39 C38 . . 120.41(14) ?
F13 C40 C39 . . 120.72(15) ?
F13 C40 C41 . . 121.06(16) ?
C39 C40 C41 . . 118.22(15) ?
F14 C41 C42 . . 120.71(14) ?
F14 C41 C40 . . 119.72(15) ?
C42 C41 C40 . . 119.56(15) ?
F15 C42 C41 . . 115.73(13) ?
F15 C42 C37 . . 119.12(13) ?
C41 C42 C37 . . 125.15(13) ?
C44 C43 C48 . . 113.17(14) ?
C44 C43 B1 . . 127.07(13) ?
C48 C43 B1 . . 119.58(13) ?
F16 C44 C45 . . 114.67(14) ?
F16 C44 C43 . . 121.20(13) ?
C45 C44 C43 . . 124.13(15) ?
F17 C45 C46 . . 120.07(15) ?
F17 C45 C44 . . 120.18(16) ?
C46 C45 C44 . . 119.75(16) ?
F18 C46 C45 . . 120.24(17) ?
F18 C46 C47 . . 120.61(17) ?
C45 C46 C47 . . 119.15(15) ?
F19 C47 C46 . . 120.14(15) ?
F19 C47 C48 . . 120.67(16) ?
C46 C47 C48 . . 119.19(16) ?
F20 C48 C47 . . 116.09(14) ?
F20 C48 C43 . . 119.41(14) ?
C47 C48 C43 . . 124.50(15) ?
F4 C29 C30 . . 120.95(13) ?
F4 C29 C28 . . 119.15(14) ?
C30 C29 C28 . . 119.90(13) ?
F3 C28 C27 . . 120.87(13) ?
F3 C28 C29 . . 120.26(14) ?
C27 C28 C29 . . 118.87(14) ?
F2 C27 C26 . . 120.90(13) ?
F2 C27 C28 . . 119.92(14) ?
C26 C27 C28 . . 119.18(13) ?
F1 C26 C27 . . 116.31(12) ?
F1 C26 C25 . . 119.08(13) ?
C27 C26 C25 . . 124.61(13) ?
C30 C25 C26 . . 113.48(13) ?
C30 C25 B1 . . 126.65(12) ?
C26 C25 B1 . . 119.47(12) ?
C23 C24 C19 . . 120.51(15) ?
C23 C24 H01G . . 119.7 ?
C19 C24 H01G . . 119.7 ?
C22 C23 C24 . . 120.77(17) ?
C22 C23 H01R . . 119.6 ?
C24 C23 H01R . . 119.6 ?
C23 C22 C21 . . 119.03(16) ?
C23 C22 H01X . . 120.5 ?
C21 C22 H01X . . 120.5 ?
C22 C21 C20 . . 120.76(16) ?
C22 C21 H01V . . 119.6 ?
C20 C21 H01V . . 119.6 ?
C19 C20 C21 . . 120.21(16) ?
C19 C20 H01Q . . 119.9 ?
C21 C20 H01Q . . 119.9 ?
C6 C8 H012 . . 109.5 ?
C6 C8 H013 . . 109.5 ?
H012 C8 H013 . . 109.5 ?
C6 C8 H014 . . 109.5 ?
H012 C8 H014 . . 109.5 ?
H013 C8 H014 . . 109.5 ?
N1 C9 H9 . . 109.5 ?
N1 C9 H01I . . 109.5 ?
H9 C9 H01I . . 109.5 ?
N1 C9 H01J . . 109.5 ?
H9 C9 H01J . . 109.5 ?
H01I C9 H01J . . 109.5 ?
N1 C10 H01N . . 109.5 ?
N1 C10 H01O . . 109.5 ?
H01N C10 H01O . . 109.5 ?
N1 C10 H01P . . 109.5 ?
H01N C10 H01P . . 109.5 ?
H01O C10 H01P . . 109.5 ?
C12 C11 C16 . . 119.40(14) ?
C12 C11 N1 . . 121.61(14) ?
C16 C11 N1 . . 118.99(13) ?
C11 C12 C13 . . 119.88(16) ?
C11 C12 H01E . . 120.1 ?
C13 C12 H01E . . 120.1 ?
C14 C13 C12 . . 120.90(15) ?
C14 C13 H01K . . 119.6 ?
C12 C13 H01K . . 119.6 ?
C13 C14 C15 . . 119.12(16) ?
C13 C14 H01L . . 120.4 ?
C15 C14 H01L . . 120.4 ?
N2 C18 H01Y . . 109.5 ?
N2 C18 H01Z . . 109.5 ?
H01Y C18 H01Z . . 109.5 ?
N2 C18 H010 . . 109.5 ?
H01Y C18 H010 . . 109.5 ?
H01Z C18 H010 . . 109.5 ?
N2 C17 H01S . . 109.5 ?
N2 C17 H01T . . 109.5 ?
H01S C17 H01T . . 109.5 ?
N2 C17 H01U . . 109.5 ?
H01S C17 H01U . . 109.5 ?
H01T C17 H01U . . 109.5 ?
C15 C16 C11 . . 119.93(15) ?
C15 C16 H01F . . 120.0 ?
C11 C16 H01F . . 120.0 ?
C14 C15 C16 . . 120.76(16) ?
C14 C15 H01M . . 119.6 ?
C16 C15 H01M . . 119.6 ?
C20 C19 C24 . . 118.63(15) ?
C20 C19 N2 . . 120.63(14) ?
C24 C19 N2 . . 120.73(13) ?
C4 C2A C3 . . 109.23(18) ?
C4 C2A C1 . . 114.54(18) ?
C3 C2A C1 . . 109.41(19) ?
C4 C2A H2A . . 107.8 ?
C3 C2A H2A . . 107.8 ?
C1 C2A H2A . . 107.8 ?
C1 C2B C4 . . 114.9(9) ?
C1 C2B C3 . . 109.1(8) ?
C4 C2B C3 . . 101.7(8) ?
C1 C2B H2B . . 110.3 ?
C4 C2B H2B . . 110.3 ?
C3 C2B H2B . . 110.3 ?



####################################################################### 
# 
# 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_DEAAlIbu
_database_code_depnum_ccdc_archive 'CCDC 2372891'
loop_
_audit_author_name
_audit_author_address
'Leonardo Tensi'
;Department of Pharmaceutical Sciences, Delphi Star Labs
Italy
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H33 Al B F20 N'
_chemical_formula_iupac          ?
_chemical_formula_weight         969.48

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   13.9977(3)
_cell_length_b                   18.7908(4)
_cell_length_c                   17.0814(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.5680(10)
_cell_angle_gamma                90
_cell_volume                     4148.84(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9631
_cell_measurement_theta_min      2.4553
_cell_measurement_theta_max      28.2669
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       Prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960

_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.6609
_exptl_absorpt_correction_T_max  0.7457

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'Incoatec ImuS3.0 microfocus sealed-tube'
_diffrn_source_type              ?

_diffrn_radiation_type           Mo-Ka
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            36584
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             10226
_reflns_number_gt                8322
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0975
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_number_reflns         10226
_refine_ls_number_parameters     592
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+2.1017P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al1 0.23203(3) 0.12532(3) 0.40829(3) 0.03078(11) Uani d . . . 1 . .
C C1 0.34796(12) 0.07020(9) 0.48371(11) 0.0373(4) Uani d . . . 1 . .
H H01C 0.372235 0.038106 0.449213 0.045 Uiso calc U . R 1 . .
H H01D 0.405347 0.103108 0.514502 0.045 Uiso calc U . R 1 . .
F F1 0.92686(7) 0.29972(5) 0.69441(5) 0.0345(2) Uani d . . . 1 . .
B B1 0.77892(11) 0.30859(8) 0.52198(9) 0.0206(3) Uani d . . . 1 . .
N N1 0.27492(9) 0.20294(7) 0.35075(8) 0.0276(3) Uani d . . . 1 . .
F F2 0.93632(8) 0.20509(6) 0.81239(6) 0.0484(3) Uani d . . . 1 . .
C C2 0.32318(12) 0.02538(9) 0.54873(11) 0.0379(4) Uani d . . . 1 . .
H H01K 0.265629 -0.007946 0.516971 0.046 Uiso calc U . R 1 . .
F F3 0.79469(9) 0.09716(5) 0.77613(6) 0.0462(3) Uani d . . . 1 . .
C C3 0.41659(15) -0.01912(11) 0.60287(13) 0.0515(5) Uani d . . . 1 . .
H H01V 0.437302 -0.050235 0.566096 0.077 Uiso calc U . R 1 . .
H H01W 0.398231 -0.048162 0.64268 0.077 Uiso calc U . R 1 . .
H H01X 0.474132 0.012515 0.634563 0.077 Uiso calc U . R 1 . .
F F4 0.64371(8) 0.08820(5) 0.61836(7) 0.0445(2) Uani d . . . 1 . .
C C4 0.28691(14) 0.07231(12) 0.60458(12) 0.0488(5) Uani d . . . 1 . .
H H01Y 0.22325 0.097038 0.569365 0.073 Uiso calc U . R 1 . .
H H01Z 0.340637 0.107358 0.633817 0.073 Uiso calc U . R 1 . .
H H010 0.273496 0.042745 0.646524 0.073 Uiso calc U . R 1 . .
F F5 0.63257(7) 0.18138(5) 0.49935(6) 0.0340(2) Uani d . . . 1 . .
C C5 0.08507(12) 0.11995(9) 0.38499(11) 0.0352(3) Uani d . . . 1 . .
H H01H 0.06904 0.152725 0.423668 0.042 Uiso calc U . R 1 . .
H H01I 0.045773 0.136205 0.326208 0.042 Uiso calc U . R 1 . .
F F6 0.61154(7) 0.39458(5) 0.38094(6) 0.0346(2) Uani d . . . 1 . .
C C6 0.04891(12) 0.04458(9) 0.39568(11) 0.0364(4) Uani d . . . 1 . .
H H01M 0.088237 0.029211 0.455541 0.044 Uiso calc U . R 1 . .
F F7 0.51954(8) 0.35436(6) 0.22137(6) 0.0525(3) Uani d . . . 1 . .
C C7 0.07121(15) -0.00807(11) 0.33759(14) 0.0515(5) Uani d . . . 1 . .
H H011 0.03456 0.00656 0.278484 0.077 Uiso calc U . R 1 . .
H H012 0.047715 -0.055535 0.345964 0.077 Uiso calc U . R 1 . .
H H013 0.145784 -0.009255 0.35076 0.077 Uiso calc U . R 1 . .
C C12 0.22075(15) 0.30916(9) 0.25173(12) 0.0444(4) Uani d . . . 1 . .
H H01P 0.239846 0.282671 0.210476 0.067 Uiso calc U . R 1 . .
H H01Q 0.279633 0.338024 0.287512 0.067 Uiso calc U . R 1 . .
H H01R 0.161863 0.340299 0.221677 0.067 Uiso calc U . R 1 . .
F F8 0.56534(8) 0.22761(7) 0.16701(6) 0.0532(3) Uani d . . . 1 . .
C C8 -0.06630(14) 0.04416(12) 0.37970(15) 0.0544(5) Uani d . . . 1 . .
H H014 -0.106271 0.060563 0.321835 0.082 Uiso calc U . R 1 . .
H H015 -0.078826 0.07595 0.420242 0.082 Uiso calc U . R 1 . .
H H016 -0.087646 -0.004285 0.386767 0.082 Uiso calc U . R 1 . .
C C16 0.32586(16) 0.06659(9) 0.17204(11) 0.0437(4) Uani d . . . 1 . .
H H01N 0.33657 0.035095 0.132668 0.052 Uiso calc U . R 1 . .
C C15 0.23212(15) 0.06808(9) 0.18045(11) 0.0400(4) Uani d . . . 1 . .
H H01L 0.178108 0.037214 0.147051 0.048 Uiso calc U . R 1 . .
C C14 0.21584(13) 0.11434(8) 0.23737(10) 0.0338(3) Uani d . . . 1 . .
H H01G 0.150429 0.115809 0.242116 0.041 Uiso calc U . R 1 . .
C C9 0.36998(11) 0.23756(9) 0.41457(10) 0.0312(3) Uani d . . . 1 . .
H H01A 0.393714 0.275968 0.386662 0.037 Uiso calc U . R 1 . .
H H01B 0.426105 0.201906 0.436343 0.037 Uiso calc U . R 1 . .
F F9 0.70646(9) 0.14008(6) 0.27941(6) 0.0492(3) Uani d . . . 1 . .
C C19 0.78225(10) 0.24472(7) 0.58905(8) 0.0221(3) Uani d . . . 1 . .
F F19 1.14887(7) 0.25376(5) 0.55193(7) 0.0418(2) Uani d . . . 1 . .
C C10 0.34770(12) 0.26836(11) 0.48792(11) 0.0420(4) Uani d . . . 1 . .
H H01S 0.303403 0.310398 0.468594 0.063 Uiso calc U . R 1 . .
H H01T 0.412891 0.281963 0.533599 0.063 Uiso calc U . R 1 . .
H H01U 0.312414 0.232604 0.508941 0.063 Uiso calc U . R 1 . .
F F10 0.80008(7) 0.17839(5) 0.44130(6) 0.0368(2) Uani d . . . 1 . .
F F11 0.56616(6) 0.32460(5) 0.50350(6) 0.03218(19) Uani d . . . 1 . .
C C11 0.19133(12) 0.25757(9) 0.30643(10) 0.0354(3) Uani d . . . 1 . .
H H01E 0.127448 0.232254 0.27064 0.042 Uiso calc U . R 1 . .
H H01F 0.175807 0.284714 0.349806 0.042 Uiso calc U . R 1 . .
F F16 0.82289(6) 0.43417(4) 0.44717(5) 0.02766(18) Uani d . . . 1 . .
F F15 0.89256(7) 0.43733(5) 0.62725(6) 0.0324(2) Uani d . . . 1 . .
F F14 0.80720(9) 0.54089(5) 0.68146(7) 0.0500(3) Uani d . . . 1 . .
F F13 0.60068(9) 0.53966(6) 0.64981(8) 0.0584(3) Uani d . . . 1 . .
C C13 0.29592(11) 0.15882(8) 0.28778(9) 0.0281(3) Uani d . . . 1 . .
F F12 0.48165(7) 0.42923(6) 0.56044(7) 0.0456(2) Uani d . . . 1 . .
F F17 0.99152(7) 0.46629(5) 0.41901(6) 0.0353(2) Uani d . . . 1 . .
C C17 0.40447(15) 0.11120(10) 0.22123(11) 0.0430(4) Uani d . . . 1 . .
H H01O 0.468948 0.110491 0.214837 0.052 Uiso calc U . R 1 . .
C C20 0.85534(11) 0.24717(7) 0.67183(9) 0.0258(3) Uani d . . . 1 . .
F F20 0.98167(7) 0.21944(5) 0.58045(6) 0.0338(2) Uani d . . . 1 . .
C C21 0.86131(12) 0.19914(8) 0.73436(9) 0.0310(3) Uani d . . . 1 . .
C C22 0.79054(13) 0.14483(8) 0.71662(10) 0.0316(3) Uani d . . . 1 . .
C C23 0.71448(12) 0.14047(8) 0.63645(10) 0.0294(3) Uani d . . . 1 . .
C C24 0.71140(11) 0.18968(7) 0.57539(9) 0.0249(3) Uani d . . . 1 . .
C C25 0.70955(10) 0.28748(7) 0.42181(8) 0.0230(3) Uani d . . . 1 . .
C C26 0.63777(11) 0.33013(8) 0.36108(9) 0.0267(3) Uani d . . . 1 . .
C C27 0.58860(11) 0.31045(9) 0.27669(9) 0.0343(3) Uani d . . . 1 . .
C C28 0.61138(12) 0.24673(10) 0.24911(9) 0.0363(4) Uani d . . . 1 . .
C C29 0.68304(12) 0.20264(9) 0.30575(10) 0.0339(3) Uani d . . . 1 . .
C C30 0.72972(11) 0.22399(8) 0.38930(9) 0.0277(3) Uani d . . . 1 . .
C C31 0.73268(11) 0.37628(7) 0.55812(8) 0.0228(3) Uani d . . . 1 . .
C C32 0.62923(11) 0.37798(8) 0.54680(9) 0.0263(3) Uani d . . . 1 . .
C C33 0.58357(12) 0.43117(9) 0.57599(10) 0.0330(3) Uani d . . . 1 . .
C C34 0.64337(14) 0.48683(9) 0.62114(11) 0.0381(4) Uani d . . . 1 . .
C C35 0.74709(13) 0.48732(8) 0.63681(10) 0.0346(3) Uani d . . . 1 . .
C C36 0.78972(11) 0.43248(8) 0.60648(9) 0.0267(3) Uani d . . . 1 . .
C C37 0.89238(10) 0.32605(7) 0.51695(8) 0.0217(3) Uani d . . . 1 . .
C C38 0.90251(10) 0.38766(7) 0.47552(8) 0.0225(3) Uani d . . . 1 . .
C C39 0.98878(11) 0.40600(8) 0.46029(9) 0.0263(3) Uani d . . . 1 . .
C C40 1.07266(11) 0.36115(8) 0.48647(9) 0.0294(3) Uani d . . . 1 . .
C C41 1.06724(11) 0.29888(8) 0.52692(9) 0.0290(3) Uani d . . . 1 . .
C C42 0.97882(11) 0.28236(7) 0.54094(9) 0.0251(3) Uani d . . . 1 . .
F F18 1.15751(7) 0.37744(6) 0.47145(7) 0.0422(2) Uani d . . . 1 . .
C C18 0.39077(13) 0.15717(9) 0.28000(10) 0.0348(3) Uani d . . . 1 . .
H H01J 0.445722 0.186978 0.314275 0.042 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al1 C1 . 1.9393(16) ?
Al1 C5 . 1.9421(16) ?
Al1 N1 . 1.9766(14) ?
C1 C2 . 1.536(2) ?
C1 H01C . 0.99 ?
C1 H01D . 0.99 ?
F1 C20 . 1.3527(16) ?
B1 C19 . 1.6475(19) ?
B1 C31 . 1.651(2) ?
B1 C37 . 1.656(2) ?
B1 C25 . 1.6590(19) ?
N1 C13 . 1.4743(19) ?
N1 C9 . 1.5062(18) ?
N1 C11 . 1.5219(19) ?
F2 C21 . 1.3481(17) ?
C2 C4 . 1.522(3) ?
C2 C3 . 1.528(2) ?
C2 H01K . 1.0 ?
F3 C22 . 1.3394(16) ?
C3 H01V . 0.98 ?
C3 H01W . 0.98 ?
C3 H01X . 0.98 ?
F4 C23 . 1.3442(17) ?
C4 H01Y . 0.98 ?
C4 H01Z . 0.98 ?
C4 H010 . 0.98 ?
F5 C24 . 1.3524(16) ?
C5 C6 . 1.538(2) ?
C5 H01H . 0.99 ?
C5 H01I . 0.99 ?
F6 C26 . 1.3460(17) ?
C6 C7 . 1.516(3) ?
C6 C8 . 1.529(2) ?
C6 H01M . 1.0 ?
F7 C27 . 1.3443(17) ?
C7 H011 . 0.98 ?
C7 H012 . 0.98 ?
C7 H013 . 0.98 ?
C12 C11 . 1.509(3) ?
C12 H01P . 0.98 ?
C12 H01Q . 0.98 ?
C12 H01R . 0.98 ?
F8 C28 . 1.3482(17) ?
C8 H014 . 0.98 ?
C8 H015 . 0.98 ?
C8 H016 . 0.98 ?
C16 C15 . 1.374(3) ?
C16 C17 . 1.382(3) ?
C16 H01N . 0.95 ?
C15 C14 . 1.387(2) ?
C15 H01L . 0.95 ?
C14 C13 . 1.399(2) ?
C14 H01G . 0.95 ?
C9 C10 . 1.517(2) ?
C9 H01A . 0.99 ?
C9 H01B . 0.99 ?
F9 C29 . 1.3436(19) ?
C19 C24 . 1.3892(19) ?
C19 C20 . 1.3921(18) ?
F19 C41 . 1.3536(16) ?
C10 H01S . 0.98 ?
C10 H01T . 0.98 ?
C10 H01U . 0.98 ?
F10 C30 . 1.3498(17) ?
F11 C32 . 1.3532(16) ?
C11 H01E . 0.99 ?
C11 H01F . 0.99 ?
F16 C38 . 1.3514(15) ?
F15 C36 . 1.3470(17) ?
F14 C35 . 1.3455(18) ?
F13 C34 . 1.3441(18) ?
C13 C18 . 1.384(2) ?
F12 C33 . 1.3477(18) ?
F17 C39 . 1.3428(16) ?
C17 C18 . 1.392(2) ?
C17 H01O . 0.95 ?
C20 C21 . 1.376(2) ?
F20 C42 . 1.3543(16) ?
C21 C22 . 1.373(2) ?
C22 C23 . 1.377(2) ?
C23 C24 . 1.382(2) ?
C25 C26 . 1.3885(19) ?
C25 C30 . 1.390(2) ?
C26 C27 . 1.388(2) ?
C27 C28 . 1.368(2) ?
C28 C29 . 1.372(2) ?
C29 C30 . 1.382(2) ?
C31 C32 . 1.3858(19) ?
C31 C36 . 1.3889(19) ?
C32 C33 . 1.379(2) ?
C33 C34 . 1.376(2) ?
C34 C35 . 1.372(2) ?
C35 C36 . 1.387(2) ?
C37 C42 . 1.3876(19) ?
C37 C38 . 1.3922(19) ?
C38 C39 . 1.373(2) ?
C39 C40 . 1.373(2) ?
C40 F18 . 1.3431(17) ?
C40 C41 . 1.376(2) ?
C41 C42 . 1.383(2) ?
C18 H01J . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Al1 C5 . . 131.21(8) ?
C1 Al1 N1 . . 112.83(6) ?
C5 Al1 N1 . . 115.87(6) ?
C2 C1 Al1 . . 114.18(11) ?
C2 C1 H01C . . 108.7 ?
Al1 C1 H01C . . 108.7 ?
C2 C1 H01D . . 108.7 ?
Al1 C1 H01D . . 108.7 ?
H01C C1 H01D . . 107.6 ?
C19 B1 C31 . . 102.23(10) ?
C19 B1 C37 . . 114.11(11) ?
C31 B1 C37 . . 112.85(11) ?
C19 B1 C25 . . 113.09(11) ?
C31 B1 C25 . . 114.31(11) ?
C37 B1 C25 . . 100.80(10) ?
C13 N1 C9 . . 113.75(11) ?
C13 N1 C11 . . 110.29(11) ?
C9 N1 C11 . . 111.45(12) ?
C13 N1 Al1 . . 97.56(9) ?
C9 N1 Al1 . . 108.14(9) ?
C11 N1 Al1 . . 115.02(10) ?
C4 C2 C3 . . 110.56(15) ?
C4 C2 C1 . . 110.96(15) ?
C3 C2 C1 . . 111.07(15) ?
C4 C2 H01K . . 108.0 ?
C3 C2 H01K . . 108.0 ?
C1 C2 H01K . . 108.0 ?
C2 C3 H01V . . 109.5 ?
C2 C3 H01W . . 109.5 ?
H01V C3 H01W . . 109.5 ?
C2 C3 H01X . . 109.5 ?
H01V C3 H01X . . 109.5 ?
H01W C3 H01X . . 109.5 ?
C2 C4 H01Y . . 109.5 ?
C2 C4 H01Z . . 109.5 ?
H01Y C4 H01Z . . 109.5 ?
C2 C4 H010 . . 109.5 ?
H01Y C4 H010 . . 109.5 ?
H01Z C4 H010 . . 109.5 ?
C6 C5 Al1 . . 113.23(11) ?
C6 C5 H01H . . 108.9 ?
Al1 C5 H01H . . 108.9 ?
C6 C5 H01I . . 108.9 ?
Al1 C5 H01I . . 108.9 ?
H01H C5 H01I . . 107.7 ?
C7 C6 C8 . . 110.36(15) ?
C7 C6 C5 . . 111.30(15) ?
C8 C6 C5 . . 110.86(15) ?
C7 C6 H01M . . 108.1 ?
C8 C6 H01M . . 108.1 ?
C5 C6 H01M . . 108.1 ?
C6 C7 H011 . . 109.5 ?
C6 C7 H012 . . 109.5 ?
H011 C7 H012 . . 109.5 ?
C6 C7 H013 . . 109.5 ?
H011 C7 H013 . . 109.5 ?
H012 C7 H013 . . 109.5 ?
C11 C12 H01P . . 109.5 ?
C11 C12 H01Q . . 109.5 ?
H01P C12 H01Q . . 109.5 ?
C11 C12 H01R . . 109.5 ?
H01P C12 H01R . . 109.5 ?
H01Q C12 H01R . . 109.5 ?
C6 C8 H014 . . 109.5 ?
C6 C8 H015 . . 109.5 ?
H014 C8 H015 . . 109.5 ?
C6 C8 H016 . . 109.5 ?
H014 C8 H016 . . 109.5 ?
H015 C8 H016 . . 109.5 ?
C15 C16 C17 . . 119.57(16) ?
C15 C16 H01N . . 120.2 ?
C17 C16 H01N . . 120.2 ?
C16 C15 C14 . . 120.44(16) ?
C16 C15 H01L . . 119.8 ?
C14 C15 H01L . . 119.8 ?
C15 C14 C13 . . 119.85(16) ?
C15 C14 H01G . . 120.1 ?
C13 C14 H01G . . 120.1 ?
N1 C9 C10 . . 110.97(12) ?
N1 C9 H01A . . 109.4 ?
C10 C9 H01A . . 109.4 ?
N1 C9 H01B . . 109.4 ?
C10 C9 H01B . . 109.4 ?
H01A C9 H01B . . 108.0 ?
C24 C19 C20 . . 113.21(12) ?
C24 C19 B1 . . 126.70(12) ?
C20 C19 B1 . . 119.73(12) ?
C9 C10 H01S . . 109.5 ?
C9 C10 H01T . . 109.5 ?
H01S C10 H01T . . 109.5 ?
C9 C10 H01U . . 109.5 ?
H01S C10 H01U . . 109.5 ?
H01T C10 H01U . . 109.5 ?
C12 C11 N1 . . 113.64(14) ?
C12 C11 H01E . . 108.8 ?
N1 C11 H01E . . 108.8 ?
C12 C11 H01F . . 108.8 ?
N1 C11 H01F . . 108.8 ?
H01E C11 H01F . . 107.7 ?
C18 C13 C14 . . 119.95(14) ?
C18 C13 N1 . . 123.35(13) ?
C14 C13 N1 . . 116.62(13) ?
C16 C17 C18 . . 121.13(17) ?
C16 C17 H01O . . 119.4 ?
C18 C17 H01O . . 119.4 ?
F1 C20 C21 . . 116.09(12) ?
F1 C20 C19 . . 119.25(12) ?
C21 C20 C19 . . 124.66(13) ?
F2 C21 C22 . . 120.14(13) ?
F2 C21 C20 . . 120.35(14) ?
C22 C21 C20 . . 119.51(13) ?
F3 C22 C21 . . 120.82(14) ?
F3 C22 C23 . . 120.44(14) ?
C21 C22 C23 . . 118.74(13) ?
F4 C23 C22 . . 119.50(13) ?
F4 C23 C24 . . 120.57(13) ?
C22 C23 C24 . . 119.93(13) ?
F5 C24 C23 . . 115.16(12) ?
F5 C24 C19 . . 120.93(12) ?
C23 C24 C19 . . 123.90(13) ?
C26 C25 C30 . . 113.37(12) ?
C26 C25 B1 . . 127.00(12) ?
C30 C25 B1 . . 119.28(12) ?
F6 C26 C27 . . 115.28(13) ?
F6 C26 C25 . . 121.34(13) ?
C27 C26 C25 . . 123.38(14) ?
F7 C27 C28 . . 119.66(14) ?
F7 C27 C26 . . 120.17(15) ?
C28 C27 C26 . . 120.17(14) ?
F8 C28 C27 . . 120.65(15) ?
F8 C28 C29 . . 120.05(16) ?
C27 C28 C29 . . 119.29(14) ?
F9 C29 C28 . . 119.89(14) ?
F9 C29 C30 . . 121.36(15) ?
C28 C29 C30 . . 118.75(15) ?
F10 C30 C29 . . 115.59(13) ?
F10 C30 C25 . . 119.39(12) ?
C29 C30 C25 . . 125.02(14) ?
C32 C31 C36 . . 113.38(13) ?
C32 C31 B1 . . 120.28(12) ?
C36 C31 B1 . . 126.16(12) ?
F11 C32 C33 . . 116.06(13) ?
F11 C32 C31 . . 119.13(12) ?
C33 C32 C31 . . 124.81(14) ?
F12 C33 C34 . . 120.07(14) ?
F12 C33 C32 . . 120.78(15) ?
C34 C33 C32 . . 119.15(14) ?
F13 C34 C35 . . 120.61(16) ?
F13 C34 C33 . . 120.38(16) ?
C35 C34 C33 . . 119.01(14) ?
F14 C35 C34 . . 120.03(14) ?
F14 C35 C36 . . 120.16(15) ?
C34 C35 C36 . . 119.81(15) ?
F15 C36 C35 . . 114.90(13) ?
F15 C36 C31 . . 121.35(13) ?
C35 C36 C31 . . 123.75(14) ?
C42 C37 C38 . . 113.25(12) ?
C42 C37 B1 . . 127.77(12) ?
C38 C37 B1 . . 118.55(11) ?
F16 C38 C39 . . 115.72(12) ?
F16 C38 C37 . . 119.28(12) ?
C39 C38 C37 . . 125.00(13) ?
F17 C39 C40 . . 119.72(13) ?
F17 C39 C38 . . 121.04(13) ?
C40 C39 C38 . . 119.23(13) ?
F18 C40 C39 . . 120.40(14) ?
F18 C40 C41 . . 120.87(14) ?
C39 C40 C41 . . 118.71(13) ?
F19 C41 C40 . . 119.25(13) ?
F19 C41 C42 . . 120.51(14) ?
C40 C41 C42 . . 120.23(13) ?
F20 C42 C41 . . 115.16(12) ?
F20 C42 C37 . . 121.28(12) ?
C41 C42 C37 . . 123.56(13) ?
C13 C18 C17 . . 119.05(15) ?
C13 C18 H01J . . 120.5 ?
C17 C18 H01J . . 120.5 ?



####################################################################### 
# 
# 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_4ClAnilineAliBu2H
_database_code_depnum_ccdc_archive 'CCDC 2372892'
loop_
_audit_author_name
_audit_author_address
'Leonardo Tensi'
;Department of Pharmaceutical Sciences, Delphi Star Labs
Italy
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            '[(4-Cl-N,N-dimethylAniline)2AliBu2][B(C6F5)4]'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H38 Al B Cl2 F21 N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1186.52

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   15.1327(8)
_cell_length_b                   19.0563(11)
_cell_length_c                   20.0028(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.397(2)
_cell_angle_gamma                90
_cell_volume                     5406.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9737
_cell_measurement_theta_min      2.5752
_cell_measurement_theta_max      28.0428
_cell_measurement_temperature    120.(2)

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2396

_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_T_max  0.7457

_exptl_special_details           
;
;

_diffrn_ambient_temperature      120.(2)

_diffrn_source                   'Incoatec ImuS3.0 microfocus sealed-tube'
_diffrn_source_type              ?

_diffrn_radiation_type           Mo-Ka
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            42890
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;
;

_reflns_number_total             13416
_reflns_number_gt                9891
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.1975
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.124
_refine_ls_number_reflns         13416
_refine_ls_number_parameters     820
_refine_ls_number_restraints     450
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0686P)²+9.5321P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.437
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al1 0.96724(6) 0.49055(5) 0.75148(5) 0.0266(2) Uani d . . . 1 . .
F F1 0.61152(12) 0.30437(10) 0.69788(10) 0.0313(4) Uani d . . . 1 . .
B B1 0.4463(2) 0.39865(19) 0.70113(18) 0.0258(7) Uani d . . . 1 . .
Cl Cl1 0.82144(8) 0.32970(6) 0.41313(6) 0.0578(3) Uani d . . . 1 . .
N N1 0.83809(17) 0.44441(14) 0.69648(15) 0.0287(6) Uani d . . . 1 . .
C C1 1.0726(2) 0.42503(17) 0.76304(17) 0.0310(7) Uani d . . . 1 . .
H H01D 1.071425 0.414365 0.714294 0.037 Uiso calc U . R 1 . .
H H01E 1.13109 0.452113 0.786539 0.037 Uiso calc U . R 1 . .
N N2 0.98440(18) 0.56509(14) 0.68103(14) 0.0274(5) Uani d . . . 1 . .
F F2 0.66083(13) 0.28326(12) 0.58564(11) 0.0418(5) Uani d . . . 1 . .
C C2 1.0861(2) 0.35376(19) 0.8027(2) 0.0384(8) Uani d . . . 1 . .
H H01V 1.035035 0.321417 0.773717 0.046 Uiso calc U . R 1 . .
Cl Cl2 0.63825(7) 0.74490(6) 0.58522(7) 0.0597(3) Uani d . . . 1 . .
C C3 1.0795(3) 0.3594(2) 0.8766(2) 0.0533(10) Uani d . . . 1 . .
H H01Y 1.018574 0.379903 0.872916 0.08 Uiso calc U . R 1 . .
H H01Z 1.130528 0.389315 0.906711 0.08 Uiso calc U . R 1 . .
H H010 1.085086 0.31252 0.897902 0.08 Uiso calc U . R 1 . .
F F10 0.63660(13) 0.43975(11) 0.77165(10) 0.0362(4) Uani d . . . 1 . .
F F3 0.56988(15) 0.34951(13) 0.45944(11) 0.0444(5) Uani d . . . 1 . .
F F4 0.42566(15) 0.44082(12) 0.45060(10) 0.0423(5) Uani d . . . 1 . .
C C4 1.1811(3) 0.3213(2) 0.8079(2) 0.0516(10) Uani d . . . 1 . .
H H011 1.185556 0.318768 0.760206 0.077 Uiso calc U . R 1 . .
H H012 1.18592 0.273891 0.827926 0.077 Uiso calc U . R 1 . .
H H013 1.232547 0.35035 0.838818 0.077 Uiso calc U . R 1 . .
C C13 0.7691(2) 0.41828(19) 0.4974(2) 0.0363(7) Uani d . . . 1 . .
H H01M 0.727787 0.438177 0.454321 0.044 Uiso calc U . R 1 . .
C C5 0.9454(3) 0.53509(19) 0.83389(18) 0.0362(7) Uani d . . . 1 . .
H H01R 0.885775 0.561826 0.814146 0.043 Uiso calc U . R 1 . .
H H01S 0.932866 0.496408 0.862429 0.043 Uiso calc U . R 1 . .
F F5 0.37563(14) 0.46328(10) 0.56246(10) 0.0363(4) Uani d . . . 1 . .
F F6 0.40220(13) 0.29239(11) 0.80485(10) 0.0359(4) Uani d . . . 1 . .
C C6 1.0167(3) 0.5845(2) 0.88743(19) 0.0426(9) Uani d . . . 1 . .
H H01W 1.024728 0.626697 0.860378 0.051 Uiso calc U . R 1 . .
F F7 0.52177(15) 0.25532(13) 0.93028(10) 0.0465(6) Uani d . . . 1 . .
C C7 0.9774(4) 0.6098(3) 0.9447(2) 0.0672(14) Uani d . . . 1 . .
H H02A 0.919772 0.637119 0.921996 0.101 Uiso calc U . R 1 . .
H H02B 1.024426 0.639318 0.979414 0.101 Uiso calc U . R 1 . .
H H02C 0.962935 0.569178 0.969078 0.101 Uiso calc U . R 1 . .
C C30 0.4491(2) 0.41889(16) 0.57183(16) 0.0276(6) Uani d . . . 1 . .
C C31 0.5130(2) 0.36749(17) 0.77908(15) 0.0258(6) Uani d . . . 1 . .
C C32 0.4891(2) 0.32137(17) 0.82438(16) 0.0283(6) Uani d . . . 1 . .
C C33 0.5500(2) 0.30143(19) 0.89096(17) 0.0333(7) Uani d . . . 1 . .
C C34 0.6398(2) 0.3295(2) 0.91757(17) 0.0352(7) Uani d . . . 1 . .
C C35 0.6672(2) 0.37625(19) 0.87610(17) 0.0324(7) Uani d . . . 1 . .
C C36 0.6043(2) 0.39351(17) 0.80938(17) 0.0290(6) Uani d . . . 1 . .
C C37 0.4323(2) 0.48113(18) 0.72029(17) 0.0328(7) Uani d . . . 1 . .
C C43 0.3443(2) 0.35736(17) 0.66623(15) 0.0262(6) Uani d . . . 1 . .
C C44 0.3437(2) 0.28463(17) 0.65930(15) 0.0265(6) Uani d . . . 1 . .
C C45 0.2646(2) 0.24378(18) 0.63133(16) 0.0297(7) Uani d . . . 1 . .
C C46 0.1774(2) 0.2755(2) 0.60489(17) 0.0347(7) Uani d . . . 1 . .
C C47 0.1735(2) 0.3479(2) 0.60670(17) 0.0349(7) Uani d . . . 1 . .
C C48 0.2546(2) 0.38659(18) 0.63685(17) 0.0316(7) Uani d . . . 1 . .
C C29 0.4733(2) 0.40787(17) 0.51259(16) 0.0303(7) Uani d . . . 1 . .
C C28 0.5457(2) 0.36220(19) 0.51653(17) 0.0325(7) Uani d . . . 1 . .
C C27 0.5906(2) 0.32880(18) 0.58020(18) 0.0304(7) Uani d . . . 1 . .
C C26 0.5633(2) 0.34156(16) 0.63828(16) 0.0257(6) Uani d . . . 1 . .
C C25 0.4923(2) 0.38745(16) 0.63792(15) 0.0240(6) Uani d . . . 1 . .
C C24 0.8793(2) 0.65390(17) 0.70409(19) 0.0333(7) Uani d . . . 1 . .
H H24 0.919935 0.65479 0.752556 0.04 Uiso calc U . R 1 . .
C C23 0.7980(3) 0.69411(19) 0.6825(2) 0.0396(8) Uani d . . . 1 . .
H H01N 0.782014 0.721689 0.716172 0.047 Uiso calc U . R 1 . .
F F8 0.69924(15) 0.31136(13) 0.98233(11) 0.0484(6) Uani d . . . 1 . .
C C8 1.1132(3) 0.5511(2) 0.9218(2) 0.0547(11) Uani d . . . 1 . .
H H014 1.138419 0.537659 0.884735 0.082 Uiso calc U . R 1 . .
H H016 1.107451 0.509368 0.948627 0.082 Uiso calc U . R 1 . .
H H017 1.155877 0.584857 0.954344 0.082 Uiso calc U . R 1 . .
F F17 0.27193(14) 0.17376(11) 0.62972(10) 0.0386(5) Uani d . . . 1 . .
F F16 0.42727(12) 0.24981(9) 0.68197(10) 0.0299(4) Uani d . . . 1 . .
C C9 0.8320(2) 0.38468(19) 0.7442(2) 0.0382(8) Uani d . . . 1 . .
H H01O 0.775126 0.357012 0.720175 0.057 Uiso calc U . R 1 . .
H H01P 0.829094 0.403521 0.788932 0.057 Uiso calc U . R 1 . .
H H01Q 0.887735 0.354682 0.754324 0.057 Uiso calc U . R 1 . .
F F9 0.75454(14) 0.40382(13) 0.90025(11) 0.0459(5) Uani d . . . 1 . .
C C10 0.7571(2) 0.49212(17) 0.69020(17) 0.0297(6) Uani d . . . 1 . .
H H01A 0.761945 0.534508 0.663961 0.045 Uiso calc U . R 1 . .
H H01B 0.758459 0.50514 0.737955 0.045 Uiso calc U . R 1 . .
H H01C 0.697709 0.467969 0.664568 0.045 Uiso calc U . R 1 . .
C C11 0.8326(2) 0.41654(17) 0.62611(18) 0.0299(7) Uani d . . . 1 . .
C C12 0.7714(2) 0.44482(17) 0.56299(18) 0.0309(7) Uani d . . . 1 . .
H H01L 0.730839 0.482404 0.564471 0.037 Uiso calc U . R 1 . .
C C14 0.8266(2) 0.3634(2) 0.4954(2) 0.0392(8) Uani d . . . 1 . .
C C15 0.8870(2) 0.3340(2) 0.5569(2) 0.0487(10) Uani d . . . 1 . .
H H01X 0.926118 0.29577 0.554773 0.058 Uiso calc U . R 1 . .
C C16 0.8904(2) 0.3608(2) 0.6228(2) 0.0419(9) Uani d . . . 1 . .
H H01U 0.932441 0.340889 0.665551 0.05 Uiso calc U . R 1 . .
C C17 1.0707(2) 0.60670(18) 0.72401(18) 0.0318(7) Uani d . . . 1 . .
H H01I 1.125987 0.575879 0.738589 0.048 Uiso calc U . R 1 . .
H H01J 1.06137 0.626046 0.766466 0.048 Uiso calc U . R 1 . .
H H01K 1.080541 0.645115 0.6948 0.048 Uiso calc U . R 1 . .
C C18 1.0080(2) 0.53250(19) 0.62104(18) 0.0343(7) Uani d . . . 1 . .
H H01F 0.956486 0.501424 0.593635 0.051 Uiso calc U . R 1 . .
H H01G 1.066323 0.50531 0.640513 0.051 Uiso calc U . R 1 . .
H H01H 1.01647 0.569489 0.58978 0.051 Uiso calc U . R 1 . .
F F18 0.09820(13) 0.23777(13) 0.57786(11) 0.0444(5) Uani d . . . 1 . .
C C19 0.9020(2) 0.61192(16) 0.65489(17) 0.0282(6) Uani d . . . 1 . .
F F19 0.08908(13) 0.38085(13) 0.57863(12) 0.0484(6) Uani d . . . 1 . .
C C20 0.8450(2) 0.61403(18) 0.58338(18) 0.0338(7) Uani d . . . 1 . .
H H20 0.861199 0.587184 0.54933 0.041 Uiso calc U . R 1 . .
F F20 0.24138(14) 0.45732(11) 0.63586(12) 0.0426(5) Uani d . . . 1 . .
C C22 0.7401(2) 0.69387(19) 0.6114(2) 0.0407(8) Uani d . . . 1 . .
C C21 0.7639(3) 0.65549(19) 0.5615(2) 0.0391(8) Uani d . . . 1 . .
H H01T 0.725269 0.657349 0.512595 0.047 Uiso calc U . R 1 . .
C C1_1 0.6845(14) 0.6134(11) 0.8790(13) 0.124(7) Uani d U P D 0.25 A 1
C C2_1 0.6273(12) 0.6502(10) 0.8884(12) 0.141(7) Uani d U P D 0.25 A 1
C C3_1 0.5963(13) 0.6357(12) 0.9329(12) 0.143(7) Uani d U P D 0.25 A 1
C C4_1 0.6252(15) 0.5860(12) 0.9688(13) 0.131(6) Uani d U P D 0.25 A 1
C C5_1 0.6816(16) 0.5489(12) 0.9594(14) 0.120(6) Uani d U P D 0.25 A 1
C C6_1 0.7140(15) 0.5645(11) 0.9148(13) 0.114(7) Uani d U P D 0.25 A 1
F F1_1 0.7113(10) 0.6323(7) 0.8317(9) 0.120(5) Uani d U P D 0.25 A 1
F F2_1 0.5979(16) 0.7030(10) 0.8500(10) 0.190(9) Uani d U P D 0.25 A 1
C C1_2 0.603(2) 0.5507(13) 0.9556(15) 0.207(11) Uani d U P D 0.25 B 2
C C2_2 0.600(2) 0.5878(14) 1.0010(13) 0.221(12) Uani d U P D 0.25 B 2
C C3_2 0.639(2) 0.6413(15) 1.0105(15) 0.223(13) Uani d U P D 0.25 B 2
C C4_2 0.682(3) 0.6572(16) 0.9728(19) 0.220(13) Uani d U P D 0.25 B 2
C C5_2 0.6811(19) 0.6214(15) 0.9241(15) 0.181(10) Uani d U P D 0.25 B 2
C C6_2 0.6422(18) 0.5675(14) 0.9166(14) 0.177(10) Uani d U P D 0.25 B 2
F F1_2 0.548(2) 0.4999(14) 0.9446(18) 0.258(14) Uani d U P D 0.25 B 2
F F2_2 0.5442(17) 0.5691(11) 1.0293(11) 0.207(10) Uani d U P D 0.25 B 2
C C38 0.4722(3) 0.54010(19) 0.70239(19) 0.0425(9) Uani d . . . 1 . .
F F15 0.33997(15) 0.44157(13) 0.78749(12) 0.0493(6) Uani d . . . 1 . .
C C39 0.4587(4) 0.6078(2) 0.7228(2) 0.0659(14) Uani d . . . 1 . .
C C40 0.4045(5) 0.6178(3) 0.7650(3) 0.0729(16) Uani d . . . 1 . .
C C41 0.3669(4) 0.5611(3) 0.7865(2) 0.0594(13) Uani d . . . 1 . .
C C42 0.3806(3) 0.4952(2) 0.7644(2) 0.0414(8) Uani d . . . 1 . .
F F11 0.52877(18) 0.53460(11) 0.66300(11) 0.0485(6) Uani d . . . 1 . .
F F14 0.3137(2) 0.56915(18) 0.82869(16) 0.0851(10) Uani d . . . 1 . .
F F13 0.3915(4) 0.68262(16) 0.78580(19) 0.1206(17) Uani d . . . 1 . .
F F12 0.4986(3) 0.66260(13) 0.70231(16) 0.1037(14) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al1 C1 . 1.974(3) ?
Al1 C5 . 1.982(4) ?
Al1 N1 . 2.075(3) ?
Al1 N2 . 2.080(3) ?
F1 C26 . 1.360(3) ?
B1 C31 . 1.645(4) ?
B1 C37 . 1.649(5) ?
B1 C43 . 1.655(5) ?
B1 C25 . 1.656(4) ?
Cl1 C14 . 1.743(4) ?
N1 C11 . 1.480(4) ?
N1 C10 . 1.496(4) ?
N1 C9 . 1.508(4) ?
C1 C2 . 1.550(5) ?
C1 H01D . 0.99 ?
C1 H01E . 0.99 ?
N2 C19 . 1.473(4) ?
N2 C18 . 1.500(4) ?
N2 C17 . 1.513(4) ?
F2 C27 . 1.347(4) ?
C2 C3 . 1.521(6) ?
C2 C4 . 1.536(5) ?
C2 H01V . 1.0 ?
Cl2 C22 . 1.741(4) ?
C3 H01Y . 0.98 ?
C3 H01Z . 0.98 ?
C3 H010 . 0.98 ?
F10 C36 . 1.357(4) ?
F3 C28 . 1.337(3) ?
F4 C29 . 1.352(4) ?
C4 H011 . 0.98 ?
C4 H012 . 0.98 ?
C4 H013 . 0.98 ?
C13 C14 . 1.370(5) ?
C13 C12 . 1.395(5) ?
C13 H01M . 0.95 ?
C5 C6 . 1.547(5) ?
C5 H01R . 0.99 ?
C5 H01S . 0.99 ?
F5 C30 . 1.357(4) ?
F6 C32 . 1.353(3) ?
C6 C8 . 1.520(6) ?
C6 C7 . 1.540(6) ?
C6 H01W . 1.0 ?
F7 C33 . 1.344(4) ?
C7 H02A . 0.98 ?
C7 H02B . 0.98 ?
C7 H02C . 0.98 ?
C30 C29 . 1.373(4) ?
C30 C25 . 1.390(4) ?
C31 C36 . 1.392(4) ?
C31 C32 . 1.397(4) ?
C32 C33 . 1.383(4) ?
C33 C34 . 1.383(5) ?
C34 F8 . 1.340(4) ?
C34 C35 . 1.375(5) ?
C35 F9 . 1.346(4) ?
C35 C36 . 1.382(4) ?
C37 C38 . 1.381(5) ?
C37 C42 . 1.394(5) ?
C43 C44 . 1.393(5) ?
C43 C48 . 1.394(4) ?
C44 F16 . 1.358(3) ?
C44 C45 . 1.373(4) ?
C45 F17 . 1.340(4) ?
C45 C46 . 1.379(5) ?
C46 F18 . 1.339(4) ?
C46 C47 . 1.382(5) ?
C47 F19 . 1.357(4) ?
C47 C48 . 1.378(5) ?
C48 F20 . 1.362(4) ?
C29 C28 . 1.380(5) ?
C28 C27 . 1.373(5) ?
C27 C26 . 1.383(4) ?
C26 C25 . 1.383(4) ?
C24 C23 . 1.385(5) ?
C24 C19 . 1.401(5) ?
C24 H24 . 0.95 ?
C23 C22 . 1.386(5) ?
C23 H01N . 0.95 ?
C8 H014 . 0.98 ?
C8 H016 . 0.98 ?
C8 H017 . 0.98 ?
C9 H01O . 0.98 ?
C9 H01P . 0.98 ?
C9 H01Q . 0.98 ?
C10 H01A . 0.98 ?
C10 H01B . 0.98 ?
C10 H01C . 0.98 ?
C11 C12 . 1.389(5) ?
C11 C16 . 1.391(5) ?
C12 H01L . 0.95 ?
C14 C15 . 1.370(6) ?
C15 C16 . 1.397(5) ?
C15 H01X . 0.95 ?
C16 H01U . 0.95 ?
C17 H01I . 0.98 ?
C17 H01J . 0.98 ?
C17 H01K . 0.98 ?
C18 H01F . 0.98 ?
C18 H01G . 0.98 ?
C18 H01H . 0.98 ?
C19 C20 . 1.390(5) ?
C20 C21 . 1.395(5) ?
C20 H20 . 0.95 ?
C22 C21 . 1.382(5) ?
C21 H01T . 0.95 ?
C1_1 C6_1 . 1.166(15) ?
C1_1 C2_1 . 1.178(15) ?
C1_1 F1_1 . 1.21(2) ?
C1_1 C3_1 . 2.03(2) ?
C1_1 C5_1 . 2.04(2) ?
C2_1 C3_1 . 1.174(15) ?
C2_1 F2_1 . 1.25(2) ?
C2_1 C4_1 . 2.03(2) ?
C3_1 C4_1 . 1.177(15) ?
C4_1 C5_1 . 1.172(15) ?
C4_1 C6_1 . 2.04(2) ?
C5_1 C6_1 . 1.195(15) ?
C1_2 C2_2 . 1.166(15) ?
C1_2 C6_2 . 1.176(15) ?
C1_2 F1_2 . 1.24(2) ?
C1_2 C3_2 . 2.02(2) ?
C1_2 C5_2 . 2.03(2) ?
C2_2 C3_2 . 1.161(15) ?
C2_2 F2_2 . 1.22(2) ?
C2_2 C4_2 . 2.02(2) ?
C3_2 C4_2 . 1.193(16) ?
C4_2 C5_2 . 1.185(16) ?
C4_2 C6_2 . 2.02(2) ?
C5_2 C6_2 . 1.167(14) ?
C38 F11 . 1.355(4) ?
C38 C39 . 1.390(5) ?
F15 C42 . 1.354(5) ?
C39 F12 . 1.340(6) ?
C39 C40 . 1.380(7) ?
C40 F13 . 1.340(5) ?
C40 C41 . 1.360(8) ?
C41 F14 . 1.363(5) ?
C41 C42 . 1.370(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Al1 C5 . . 122.39(15) ?
C1 Al1 N1 . . 111.55(13) ?
C5 Al1 N1 . . 102.88(13) ?
C1 Al1 N2 . . 102.98(13) ?
C5 Al1 N2 . . 111.57(14) ?
N1 Al1 N2 . . 104.31(11) ?
C31 B1 C37 . . 102.1(2) ?
C31 B1 C43 . . 113.7(3) ?
C37 B1 C43 . . 112.0(3) ?
C31 B1 C25 . . 113.3(2) ?
C37 B1 C25 . . 115.0(3) ?
C43 B1 C25 . . 101.3(2) ?
C11 N1 C10 . . 111.5(2) ?
C11 N1 C9 . . 109.6(3) ?
C10 N1 C9 . . 106.4(2) ?
C11 N1 Al1 . . 112.74(18) ?
C10 N1 Al1 . . 112.33(19) ?
C9 N1 Al1 . . 103.80(19) ?
C2 C1 Al1 . . 124.8(2) ?
C2 C1 H01D . . 106.1 ?
Al1 C1 H01D . . 106.1 ?
C2 C1 H01E . . 106.1 ?
Al1 C1 H01E . . 106.1 ?
H01D C1 H01E . . 106.3 ?
C19 N2 C18 . . 112.0(2) ?
C19 N2 C17 . . 109.9(2) ?
C18 N2 C17 . . 105.8(2) ?
C19 N2 Al1 . . 111.35(18) ?
C18 N2 Al1 . . 112.3(2) ?
C17 N2 Al1 . . 105.05(19) ?
C3 C2 C4 . . 109.9(3) ?
C3 C2 C1 . . 113.2(3) ?
C4 C2 C1 . . 110.0(3) ?
C3 C2 H01V . . 107.9 ?
C4 C2 H01V . . 107.9 ?
C1 C2 H01V . . 107.9 ?
C2 C3 H01Y . . 109.5 ?
C2 C3 H01Z . . 109.5 ?
H01Y C3 H01Z . . 109.5 ?
C2 C3 H010 . . 109.5 ?
H01Y C3 H010 . . 109.5 ?
H01Z C3 H010 . . 109.5 ?
C2 C4 H011 . . 109.5 ?
C2 C4 H012 . . 109.5 ?
H011 C4 H012 . . 109.5 ?
C2 C4 H013 . . 109.5 ?
H011 C4 H013 . . 109.5 ?
H012 C4 H013 . . 109.5 ?
C14 C13 C12 . . 119.8(4) ?
C14 C13 H01M . . 120.1 ?
C12 C13 H01M . . 120.1 ?
C6 C5 Al1 . . 123.9(2) ?
C6 C5 H01R . . 106.3 ?
Al1 C5 H01R . . 106.3 ?
C6 C5 H01S . . 106.3 ?
Al1 C5 H01S . . 106.3 ?
H01R C5 H01S . . 106.4 ?
C8 C6 C7 . . 110.7(4) ?
C8 C6 C5 . . 112.8(3) ?
C7 C6 C5 . . 110.4(3) ?
C8 C6 H01W . . 107.6 ?
C7 C6 H01W . . 107.6 ?
C5 C6 H01W . . 107.6 ?
C6 C7 H02A . . 109.5 ?
C6 C7 H02B . . 109.5 ?
H02A C7 H02B . . 109.5 ?
C6 C7 H02C . . 109.5 ?
H02A C7 H02C . . 109.5 ?
H02B C7 H02C . . 109.5 ?
F5 C30 C29 . . 115.4(3) ?
F5 C30 C25 . . 119.4(3) ?
C29 C30 C25 . . 125.2(3) ?
C36 C31 C32 . . 112.5(3) ?
C36 C31 B1 . . 118.2(3) ?
C32 C31 B1 . . 129.1(3) ?
F6 C32 C33 . . 114.9(3) ?
F6 C32 C31 . . 121.0(3) ?
C33 C32 C31 . . 124.2(3) ?
F7 C33 C32 . . 120.1(3) ?
F7 C33 C34 . . 119.9(3) ?
C32 C33 C34 . . 120.0(3) ?
F8 C34 C35 . . 120.6(3) ?
F8 C34 C33 . . 120.7(3) ?
C35 C34 C33 . . 118.7(3) ?
F9 C35 C34 . . 120.0(3) ?
F9 C35 C36 . . 120.9(3) ?
C34 C35 C36 . . 119.1(3) ?
F10 C36 C35 . . 115.5(3) ?
F10 C36 C31 . . 119.0(3) ?
C35 C36 C31 . . 125.5(3) ?
C38 C37 C42 . . 113.6(3) ?
C38 C37 B1 . . 127.7(3) ?
C42 C37 B1 . . 118.5(3) ?
C44 C43 C48 . . 112.6(3) ?
C44 C43 B1 . . 119.2(3) ?
C48 C43 B1 . . 128.0(3) ?
F16 C44 C45 . . 115.9(3) ?
F16 C44 C43 . . 118.7(3) ?
C45 C44 C43 . . 125.4(3) ?
F17 C45 C44 . . 120.5(3) ?
F17 C45 C46 . . 120.2(3) ?
C44 C45 C46 . . 119.3(3) ?
F18 C46 C45 . . 121.5(3) ?
F18 C46 C47 . . 120.4(3) ?
C45 C46 C47 . . 118.1(3) ?
F19 C47 C48 . . 120.0(3) ?
F19 C47 C46 . . 119.6(3) ?
C48 C47 C46 . . 120.4(3) ?
F20 C48 C47 . . 114.8(3) ?
F20 C48 C43 . . 121.2(3) ?
C47 C48 C43 . . 124.0(3) ?
F4 C29 C30 . . 120.2(3) ?
F4 C29 C28 . . 120.3(3) ?
C30 C29 C28 . . 119.5(3) ?
F3 C28 C27 . . 121.0(3) ?
F3 C28 C29 . . 120.9(3) ?
C27 C28 C29 . . 118.1(3) ?
F2 C27 C28 . . 119.6(3) ?
F2 C27 C26 . . 120.2(3) ?
C28 C27 C26 . . 120.1(3) ?
F1 C26 C27 . . 114.7(3) ?
F1 C26 C25 . . 120.8(3) ?
C27 C26 C25 . . 124.4(3) ?
C26 C25 C30 . . 112.6(3) ?
C26 C25 B1 . . 127.6(3) ?
C30 C25 B1 . . 119.2(3) ?
C23 C24 C19 . . 120.4(3) ?
C23 C24 H24 . . 119.8 ?
C19 C24 H24 . . 119.8 ?
C24 C23 C22 . . 119.6(3) ?
C24 C23 H01N . . 120.2 ?
C22 C23 H01N . . 120.2 ?
C6 C8 H014 . . 109.5 ?
C6 C8 H016 . . 109.5 ?
H014 C8 H016 . . 109.5 ?
C6 C8 H017 . . 109.5 ?
H014 C8 H017 . . 109.5 ?
H016 C8 H017 . . 109.5 ?
N1 C9 H01O . . 109.5 ?
N1 C9 H01P . . 109.5 ?
H01O C9 H01P . . 109.5 ?
N1 C9 H01Q . . 109.5 ?
H01O C9 H01Q . . 109.5 ?
H01P C9 H01Q . . 109.5 ?
N1 C10 H01A . . 109.5 ?
N1 C10 H01B . . 109.5 ?
H01A C10 H01B . . 109.5 ?
N1 C10 H01C . . 109.5 ?
H01A C10 H01C . . 109.5 ?
H01B C10 H01C . . 109.5 ?
C12 C11 C16 . . 118.9(3) ?
C12 C11 N1 . . 121.6(3) ?
C16 C11 N1 . . 119.5(3) ?
C11 C12 C13 . . 120.3(3) ?
C11 C12 H01L . . 119.9 ?
C13 C12 H01L . . 119.9 ?
C13 C14 C15 . . 121.1(3) ?
C13 C14 Cl1 . . 119.3(3) ?
C15 C14 Cl1 . . 119.6(3) ?
C14 C15 C16 . . 119.4(3) ?
C14 C15 H01X . . 120.3 ?
C16 C15 H01X . . 120.3 ?
C11 C16 C15 . . 120.5(4) ?
C11 C16 H01U . . 119.8 ?
C15 C16 H01U . . 119.8 ?
N2 C17 H01I . . 109.5 ?
N2 C17 H01J . . 109.5 ?
H01I C17 H01J . . 109.5 ?
N2 C17 H01K . . 109.5 ?
H01I C17 H01K . . 109.5 ?
H01J C17 H01K . . 109.5 ?
N2 C18 H01F . . 109.5 ?
N2 C18 H01G . . 109.5 ?
H01F C18 H01G . . 109.5 ?
N2 C18 H01H . . 109.5 ?
H01F C18 H01H . . 109.5 ?
H01G C18 H01H . . 109.5 ?
C20 C19 C24 . . 119.4(3) ?
C20 C19 N2 . . 121.9(3) ?
C24 C19 N2 . . 118.7(3) ?
C19 C20 C21 . . 120.1(3) ?
C19 C20 H20 . . 120.0 ?
C21 C20 H20 . . 120.0 ?
C21 C22 C23 . . 120.7(3) ?
C21 C22 Cl2 . . 120.3(3) ?
C23 C22 Cl2 . . 118.9(3) ?
C22 C21 C20 . . 119.7(3) ?
C22 C21 H01T . . 120.1 ?
C20 C21 H01T . . 120.1 ?
C6_1 C1_1 C2_1 . . 121.5(14) ?
C6_1 C1_1 F1_1 . . 124.0(17) ?
C2_1 C1_1 F1_1 . . 114.5(16) ?
C6_1 C1_1 C3_1 . . 91.3(12) ?
C2_1 C1_1 C3_1 . . 30.2(7) ?
F1_1 C1_1 C3_1 . . 144.7(15) ?
C6_1 C1_1 C5_1 . . 30.8(8) ?
C2_1 C1_1 C5_1 . . 90.8(10) ?
F1_1 C1_1 C5_1 . . 154.8(15) ?
C3_1 C1_1 C5_1 . . 60.6(7) ?
C3_1 C2_1 C1_1 . . 119.4(14) ?
C3_1 C2_1 F2_1 . . 120.2(17) ?
C1_1 C2_1 F2_1 . . 120.3(17) ?
C3_1 C2_1 C4_1 . . 30.4(8) ?
C1_1 C2_1 C4_1 . . 89.0(10) ?
F2_1 C2_1 C4_1 . . 150.6(16) ?
C2_1 C3_1 C4_1 . . 119.3(16) ?
C2_1 C3_1 C1_1 . . 30.3(8) ?
C4_1 C3_1 C1_1 . . 88.9(12) ?
C5_1 C4_1 C3_1 . . 121.6(16) ?
C5_1 C4_1 C2_1 . . 91.3(12) ?
C3_1 C4_1 C2_1 . . 30.3(8) ?
C5_1 C4_1 C6_1 . . 31.0(8) ?
C3_1 C4_1 C6_1 . . 90.7(12) ?
C2_1 C4_1 C6_1 . . 60.4(7) ?
C4_1 C5_1 C6_1 . . 118.7(15) ?
C4_1 C5_1 C1_1 . . 88.8(12) ?
C6_1 C5_1 C1_1 . . 30.0(8) ?
C1_1 C6_1 C5_1 . . 119.2(15) ?
C1_1 C6_1 C4_1 . . 89.0(12) ?
C5_1 C6_1 C4_1 . . 30.3(8) ?
C2_2 C1_2 C6_2 . . 121.2(15) ?
C2_2 C1_2 F1_2 . . 113.8(17) ?
C6_2 C1_2 F1_2 . . 123.7(19) ?
C2_2 C1_2 C3_2 . . 29.8(8) ?
C6_2 C1_2 C3_2 . . 91.4(12) ?
F1_2 C1_2 C3_2 . . 143.0(18) ?
C2_2 C1_2 C5_2 . . 91.5(11) ?
C6_2 C1_2 C5_2 . . 29.8(8) ?
F1_2 C1_2 C5_2 . . 152.4(19) ?
C3_2 C1_2 C5_2 . . 61.6(7) ?
C3_2 C2_2 C1_2 . . 120.2(15) ?
C3_2 C2_2 F2_2 . . 125.(2) ?
C1_2 C2_2 F2_2 . . 114.0(18) ?
C3_2 C2_2 C4_2 . . 31.2(9) ?
C1_2 C2_2 C4_2 . . 89.0(11) ?
F2_2 C2_2 C4_2 . . 156.(2) ?
C2_2 C3_2 C4_2 . . 118.6(16) ?
C2_2 C3_2 C1_2 . . 30.0(8) ?
C4_2 C3_2 C1_2 . . 88.6(12) ?
C5_2 C4_2 C3_2 . . 121.4(16) ?
C5_2 C4_2 C6_2 . . 30.7(8) ?
C3_2 C4_2 C6_2 . . 90.9(12) ?
C5_2 C4_2 C2_2 . . 91.3(12) ?
C3_2 C4_2 C2_2 . . 30.2(8) ?
C6_2 C4_2 C2_2 . . 60.6(7) ?
C6_2 C5_2 C4_2 . . 118.2(16) ?
C6_2 C5_2 C1_2 . . 30.0(9) ?
C4_2 C5_2 C1_2 . . 88.1(12) ?
C5_2 C6_2 C1_2 . . 120.2(16) ?
C5_2 C6_2 C4_2 . . 31.2(9) ?
C1_2 C6_2 C4_2 . . 89.0(12) ?
F11 C38 C37 . . 120.7(3) ?
F11 C38 C39 . . 115.5(4) ?
C37 C38 C39 . . 123.9(4) ?
F12 C39 C40 . . 120.4(4) ?
F12 C39 C38 . . 120.4(4) ?
C40 C39 C38 . . 119.2(4) ?
F13 C40 C41 . . 120.8(5) ?
F13 C40 C39 . . 120.0(5) ?
C41 C40 C39 . . 119.2(4) ?
C40 C41 F14 . . 120.6(4) ?
C40 C41 C42 . . 120.0(4) ?
F14 C41 C42 . . 119.4(5) ?
F15 C42 C41 . . 116.4(4) ?
F15 C42 C37 . . 119.5(3) ?
C41 C42 C37 . . 124.2(4) ?



####################################################################### 
# 
# 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_AlLut
_database_code_depnum_ccdc_archive 'CCDC 2372890'
loop_
_audit_author_name
_audit_author_address
'Leonardo Tensi'
;Department of Pharmaceutical Sciences, Delphi Star Labs
Italy
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            '[Al(isobu)2(3,5Lut)2][B(C6F5)3]'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H41 Al B Cl F20 N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1147.11

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   9.0723(9)
_cell_length_b                   18.0700(18)
_cell_length_c                   31.168(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.700(3)
_cell_angle_gamma                90
_cell_volume                     5074.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9515
_cell_measurement_theta_min      2.4292
_cell_measurement_theta_max      28.2355
_cell_measurement_temperature    145.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear intense grey'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2328

_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      145.(2)

_diffrn_source                   'Incoatec ImuS3.0 microfocus sealed-tube'
_diffrn_source_type              ?

_diffrn_radiation_type           Mo-Ka
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            122848
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       41

_refine_special_details          
;
;

_reflns_number_total             12533
_reflns_number_gt                9512
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1238
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.103
_refine_ls_number_reflns         12533
_refine_ls_number_parameters     786
_refine_ls_number_restraints     179
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+5.4476P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.685
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al1 0.70773(7) 0.18070(4) 0.71362(2) 0.02751(14) Uani d . . . 1.0 . .
F F1 0.52642(15) 0.26244(7) 0.56377(4) 0.0338(3) Uani d . . . 1.0 . .
N N1 0.86743(19) 0.14891(10) 0.75838(6) 0.0279(4) Uani d . . . 1.0 . .
B B1 0.4443(2) 0.24867(13) 0.46419(7) 0.0233(4) Uani d . . . 1.0 . .
C C1 0.5390(2) 0.11368(13) 0.71650(7) 0.0327(5) Uani d . . . 1.0 . .
H H1A 0.568728 0.063532 0.70803 0.039 Uiso calc U . R 1.0 . .
H H1B 0.517755 0.110959 0.746902 0.039 Uiso calc U . R 1.0 . .
F F2 0.66905(17) 0.37412(8) 0.60344(4) 0.0438(3) Uani d . . . 1.0 . .
N N2 0.81069(19) 0.15398(10) 0.66354(6) 0.0289(4) Uani d . . . 1.0 . .
C C2 0.3951(3) 0.13482(16) 0.68821(8) 0.0422(6) Uani d . . . 1.0 . .
H H2 0.36795 0.186279 0.696113 0.051 Uiso calc U . R 1.0 . .
F F3 0.75350(18) 0.49340(8) 0.55826(5) 0.0512(4) Uani d . . . 1.0 . .
C C3 0.2664(3) 0.08401(19) 0.69582(11) 0.0613(9) Uani d . . . 1.0 . .
H H01R 0.175105 0.101966 0.679179 0.092 Uiso calc U . R 1.0 . .
H H01S 0.253968 0.083728 0.726632 0.092 Uiso calc U . R 1.0 . .
H H01U 0.287536 0.033678 0.686538 0.092 Uiso calc U . R 1.0 . .
F F4 0.69356(16) 0.49507(7) 0.47043(5) 0.0427(3) Uani d . . . 1.0 . .
C C4 0.4174(4) 0.1346(2) 0.64048(9) 0.0723(10) Uani d . . . 1.0 . .
H H01V 0.450817 0.08554 0.632386 0.108 Uiso calc U . R 1.0 . .
H H01W 0.492413 0.171601 0.635298 0.108 Uiso calc U . R 1.0 . .
H H01X 0.323468 0.146671 0.623075 0.108 Uiso calc U . R 1.0 . .
F F5 0.56005(14) 0.37973(7) 0.42891(4) 0.0324(3) Uani d . . . 1.0 . .
F F7 0.62840(16) 0.03697(8) 0.55930(4) 0.0412(3) Uani d . . . 1.0 . .
F F6 0.66570(13) 0.16119(7) 0.51549(4) 0.0317(3) Uani d . . . 1.0 . .
F F8 0.35324(17) -0.02422(7) 0.55828(5) 0.0443(4) Uani d . . . 1.0 . .
F F9 0.11719(14) 0.04192(7) 0.51142(5) 0.0393(3) Uani d . . . 1.0 . .
C C9 0.9992(2) 0.18457(13) 0.76280(7) 0.0324(5) Uani d . . . 1.0 . .
H H9 1.01386 0.223708 0.743384 0.039 Uiso calc U . R 1.0 . .
F F14 0.90718(14) 0.19611(8) 0.39087(5) 0.0411(3) Uani d . . . 1.0 . .
C C10 1.1135(2) 0.16666(13) 0.79425(7) 0.0336(5) Uani d . . . 1.0 . .
F F10 0.14784(13) 0.16638(7) 0.46985(4) 0.0339(3) Uani d . . . 1.0 . .
C C11 1.0884(3) 0.10993(14) 0.82261(7) 0.0366(5) Uani d . . . 1.0 . .
H H11 1.164629 0.096413 0.844737 0.044 Uiso calc U . R 1.0 . .
F F11 0.31873(13) 0.15250(7) 0.39602(4) 0.0335(3) Uani d . . . 1.0 . .
C C12 0.9537(3) 0.07270(12) 0.81912(7) 0.0331(5) Uani d . . . 1.0 . .
F F12 0.45503(17) 0.08429(8) 0.33571(5) 0.0454(4) Uani d . . . 1.0 . .
C C13 0.8467(2) 0.09401(12) 0.78612(7) 0.0282(4) Uani d . . . 1.0 . .
H H13 0.754348 0.068645 0.782941 0.034 Uiso calc U . R 1.0 . .
F F13 0.75149(17) 0.10711(8) 0.33157(5) 0.0480(4) Uani d . . . 1.0 . .
C C16 0.8477(2) 0.20500(13) 0.63488(7) 0.0310(5) Uani d . . . 1.0 . .
H H16 0.827413 0.25565 0.639864 0.037 Uiso calc U . R 1.0 . .
F F16 0.23023(13) 0.30067(7) 0.51709(4) 0.0329(3) Uani d . . . 1.0 . .
C C14 1.2598(3) 0.20685(17) 0.79675(9) 0.0489(7) Uani d . . . 1.0 . .
H H01N 1.324552 0.181978 0.778201 0.073 Uiso calc U . R 1.0 . .
H H01P 1.30718 0.206682 0.826662 0.073 Uiso calc U . R 1.0 . .
H H01Q 1.242859 0.258038 0.787007 0.073 Uiso calc U . R 1.0 . .
C C15 0.9201(3) 0.01307(14) 0.85012(8) 0.0463(6) Uani d . . . 1.0 . .
H H01G 0.842674 -0.019559 0.836096 0.07 Uiso calc U . R 1.0 . .
H H01H 0.885543 0.035662 0.875733 0.07 Uiso calc U . R 1.0 . .
H H01I 1.01012 -0.015792 0.858764 0.07 Uiso calc U . R 1.0 . .
F F15 0.77548(13) 0.26296(7) 0.45155(4) 0.0327(3) Uani d . . . 1.0 . .
C C17 0.9141(2) 0.18622(13) 0.59858(7) 0.0321(5) Uani d . . . 1.0 . .
F F17 -0.02049(14) 0.37504(8) 0.49429(5) 0.0407(3) Uani d . . . 1.0 . .
C C18 0.9424(2) 0.11192(14) 0.59225(7) 0.0337(5) Uani d . . . 1.0 . .
H H18 0.986575 0.097354 0.567401 0.04 Uiso calc U . R 1.0 . .
F F18 -0.10501(15) 0.40797(8) 0.40938(5) 0.0463(4) Uani d . . . 1.0 . .
C C19 0.9078(2) 0.05827(13) 0.62128(7) 0.0314(5) Uani d . . . 1.0 . .
F F19 0.07912(15) 0.37386(8) 0.34936(4) 0.0410(3) Uani d . . . 1.0 . .
C C5 0.6857(3) 0.28894(13) 0.71592(7) 0.0371(5) Uani d . . . 1.0 . .
H H5AA 0.785353 0.311527 0.722034 0.044 Uiso calc U P R 0.852(5) A 1
H H5AB 0.641578 0.30676 0.68723 0.044 Uiso calc U P R 0.852(5) A 1
H H5BA 0.758014 0.311457 0.698343 0.044 Uiso calc U P R 0.148(5) A 2
H H5BB 0.58521 0.301906 0.702089 0.044 Uiso calc U P R 0.148(5) A 2
C C21 0.9516(3) 0.24478(16) 0.56705(8) 0.0452(6) Uani d . . . 1.0 . .
H H21A 0.932046 0.29387 0.578496 0.054 Uiso calc U . R 1.0 . .
H H21B 0.890319 0.237577 0.53932 0.054 Uiso calc U . R 1.0 . .
H H21C 1.05668 0.240902 0.56285 0.054 Uiso calc U . R 1.0 . .
C C46 0.2466(2) 0.31568(11) 0.40342(7) 0.0257(4) Uani d . . . 1.0 . .
C C45 0.1159(2) 0.35386(12) 0.39109(7) 0.0299(4) Uani d . . . 1.0 . .
C C44 0.0238(2) 0.37260(12) 0.42126(8) 0.0322(5) Uani d . . . 1.0 . .
C C43 0.0658(2) 0.35499(12) 0.46393(7) 0.0296(4) Uani d . . . 1.0 . .
C C42 0.1959(2) 0.31689(11) 0.47463(7) 0.0260(4) Uani d . . . 1.0 . .
C C41 0.2910(2) 0.29343(11) 0.44553(6) 0.0241(4) Uani d . . . 1.0 . .
C C40 0.6879(2) 0.22080(11) 0.42319(7) 0.0256(4) Uani d . . . 1.0 . .
C C39 0.7604(2) 0.18585(12) 0.39224(7) 0.0301(4) Uani d . . . 1.0 . .
C C38 0.6824(3) 0.14067(12) 0.36228(7) 0.0332(5) Uani d . . . 1.0 . .
C C37 0.5329(3) 0.13021(12) 0.36406(7) 0.0317(5) Uani d . . . 1.0 . .
C C36 0.4656(2) 0.16613(12) 0.39551(7) 0.0272(4) Uani d . . . 1.0 . .
C C35 0.5366(2) 0.21395(11) 0.42609(6) 0.0235(4) Uani d . . . 1.0 . .
C C34 0.2727(2) 0.13861(11) 0.49197(7) 0.0260(4) Uani d . . . 1.0 . .
C C33 0.2529(2) 0.07291(12) 0.51365(7) 0.0293(4) Uani d . . . 1.0 . .
C C32 0.3712(3) 0.03903(11) 0.53674(7) 0.0303(5) Uani d . . . 1.0 . .
C C31 0.5101(2) 0.07004(12) 0.53721(7) 0.0289(4) Uani d . . . 1.0 . .
C C30 0.5254(2) 0.13492(11) 0.51461(6) 0.0250(4) Uani d . . . 1.0 . .
C C29 0.4092(2) 0.17362(11) 0.49182(6) 0.0233(4) Uani d . . . 1.0 . .
C C28 0.5835(2) 0.37623(11) 0.47266(7) 0.0254(4) Uani d . . . 1.0 . .
C C27 0.6533(2) 0.43659(12) 0.49316(8) 0.0307(5) Uani d . . . 1.0 . .
C C26 0.6825(2) 0.43598(12) 0.53747(8) 0.0330(5) Uani d . . . 1.0 . .
C C25 0.6399(2) 0.37605(12) 0.55989(7) 0.0311(5) Uani d . . . 1.0 . .
C C24 0.5675(2) 0.31731(11) 0.53808(7) 0.0257(4) Uani d . . . 1.0 . .
C C23 0.5378(2) 0.31333(11) 0.49336(7) 0.0237(4) Uani d . . . 1.0 . .
C C22 0.9394(3) -0.02268(14) 0.61479(9) 0.0430(6) Uani d . . . 1.0 . .
H H01D 0.908129 -0.051346 0.638834 0.065 Uiso calc U . R 1.0 . .
H H01E 1.046079 -0.029671 0.613719 0.065 Uiso calc U . R 1.0 . .
H H01F 0.884675 -0.039609 0.587599 0.065 Uiso calc U . R 1.0 . .
C C20 0.8411(2) 0.08217(12) 0.65645(7) 0.0299(4) Uani d . . . 1.0 . .
H H20 0.815405 0.04635 0.676616 0.036 Uiso calc U . R 1.0 . .
F F20 0.33068(13) 0.30133(7) 0.37132(4) 0.0314(3) Uani d . . . 1.0 . .
C C8A 0.5731(5) 0.40014(19) 0.75079(12) 0.0565(11) Uani d . P . 0.852(5) A 1
H H8AA 0.671668 0.422315 0.757475 0.085 Uiso calc U P R 0.852(5) A 1
H H8AB 0.50975 0.415167 0.772667 0.085 Uiso calc U P R 0.852(5) A 1
H H8AC 0.5288 0.416984 0.722275 0.085 Uiso calc U P R 0.852(5) A 1
C C6A 0.5872(3) 0.31581(15) 0.75070(9) 0.0347(7) Uani d . P . 0.852(5) A 1
H H6A 0.485554 0.294739 0.743129 0.042 Uiso calc U P R 0.852(5) A 1
C C8B 0.692(3) 0.4095(8) 0.7607(6) 0.041(5) Uani d . P . 0.148(5) A 2
H H8BA 0.686061 0.428489 0.78987 0.049 Uiso calc U P R 0.148(5) A 2
H H8BB 0.601222 0.422733 0.742004 0.049 Uiso calc U P R 0.148(5) A 2
H H8BC 0.777983 0.431183 0.749086 0.049 Uiso calc U P R 0.148(5) A 2
C C6B 0.7079(17) 0.3256(8) 0.7623(5) 0.029(4) Uani d . P . 0.148(5) A 2
H H6B 0.816495 0.318755 0.771276 0.035 Uiso calc U P R 0.148(5) A 2
C C7 0.6438(4) 0.28929(16) 0.79468(9) 0.0535(7) Uani d . . . 1.0 . .
H H7AA 0.747349 0.304759 0.801711 0.08 Uiso calc U P R 0.852(5) A 1
H H7AB 0.637803 0.235172 0.79557 0.08 Uiso calc U P R 0.852(5) A 1
H H7AC 0.583623 0.310455 0.815777 0.08 Uiso calc U P R 0.852(5) A 1
H H7BA 0.537258 0.28312 0.785873 0.08 Uiso calc U P R 0.148(5) A 2
H H7BB 0.658777 0.318499 0.821329 0.08 Uiso calc U P R 0.148(5) A 2
H H7BC 0.69014 0.240589 0.799726 0.08 Uiso calc U P R 0.148(5) A 2
Cl Cl1_1 -0.0147(3) 0.5682(3) 0.27288(13) 0.1090(18) Uani d U P . 0.500(12) B 3
C C48_1 -0.2129(16) 0.6329(7) 0.3111(3) 0.071(3) Uani d U P D 0.500(12) B 3
H H41_1 -0.240886 0.651082 0.28272 0.085 Uiso calc U P R 0.500(12) B 3
C C49_1 -0.2958(14) 0.6548(9) 0.3437(3) 0.080(3) Uani d U P D 0.500(12) B 3
H H31_1 -0.379848 0.685843 0.337097 0.095 Uiso calc U P R 0.500(12) B 3
C C50_1 -0.2562(13) 0.6315(7) 0.3854(3) 0.049(2) Uani d U P D 0.500(12) B 3
H H21_1 -0.301801 0.651173 0.408871 0.058 Uiso calc U P R 0.500(12) B 3
C C51_1 -0.1464(16) 0.5780(8) 0.3915(4) 0.088(5) Uani d U P D 0.500(12) B 3
H H19_1 -0.127574 0.554969 0.419024 0.105 Uiso calc U P R 0.500(12) B 3
C C52_1 -0.0627(17) 0.5565(7) 0.3589(4) 0.108(5) Uani d U P D 0.500(12) B 3
H H61_1 0.014859 0.521448 0.365004 0.129 Uiso calc U P R 0.500(12) B 3
C C47_1 -0.0916(17) 0.5859(8) 0.3178(4) 0.079(4) Uani d U P D 0.500(12) B 3
Cl Cl1_2 -0.0598(17) 0.5957(9) 0.2677(3) 0.297(6) Uani d U P D 0.500(12) B 4
C C1_2 -0.1163(12) 0.6038(7) 0.3172(4) 0.057(3) Uani d U P D 0.500(12) B 4
C C2_2 -0.2227(19) 0.6539(9) 0.3223(4) 0.109(5) Uani d U P D 0.500(12) B 4
H H2_2 -0.257249 0.685209 0.298764 0.131 Uiso calc U P R 0.500(12) B 4
C C3_2 -0.2826(14) 0.6611(9) 0.3607(4) 0.094(4) Uani d U P D 0.500(12) B 4
H H3_2 -0.358204 0.696223 0.364208 0.112 Uiso calc U P R 0.500(12) B 4
C C4_2 -0.2298(19) 0.6170(10) 0.3919(4) 0.085(4) Uani d U P D 0.500(12) B 4
H H4_2 -0.281414 0.613037 0.41666 0.102 Uiso calc U P R 0.500(12) B 4
C C5_2 -0.1053(15) 0.5768(8) 0.3906(3) 0.080(4) Uani d U P D 0.500(12) B 4
H H5_2 -0.058731 0.554322 0.416274 0.097 Uiso calc U P R 0.500(12) B 4
C C6_2 -0.0444(12) 0.5680(7) 0.3520(4) 0.079(3) Uani d U P D 0.500(12) B 4
H H6_2 0.041685 0.538844 0.35004 0.095 Uiso calc U P R 0.500(12) B 4


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Al1 C1 . 1.962(2) ?
Al1 C5 . 1.968(2) ?
Al1 N2 . 1.9703(19) ?
Al1 N1 . 1.9758(19) ?
F1 C24 . 1.354(2) ?
N1 C13 . 1.344(3) ?
N1 C9 . 1.351(3) ?
B1 C23 . 1.653(3) ?
B1 C41 . 1.654(3) ?
B1 C35 . 1.654(3) ?
B1 C29 . 1.657(3) ?
C1 C2 . 1.536(3) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
F2 C25 . 1.353(3) ?
N2 C20 . 1.350(3) ?
N2 C16 . 1.353(3) ?
C2 C4 . 1.525(4) ?
C2 C3 . 1.525(4) ?
C2 H2 . 1.0 ?
F3 C26 . 1.347(2) ?
C3 H01R . 0.98 ?
C3 H01S . 0.98 ?
C3 H01U . 0.98 ?
F4 C27 . 1.346(2) ?
C4 H01V . 0.98 ?
C4 H01W . 0.98 ?
C4 H01X . 0.98 ?
F5 C28 . 1.357(2) ?
F7 C31 . 1.346(2) ?
F6 C30 . 1.355(2) ?
F8 C32 . 1.345(2) ?
F9 C33 . 1.347(2) ?
C9 C10 . 1.380(3) ?
C9 H9 . 0.95 ?
F14 C39 . 1.350(2) ?
C10 C11 . 1.389(3) ?
C10 C14 . 1.507(3) ?
F10 C34 . 1.352(2) ?
C11 C12 . 1.388(3) ?
C11 H11 . 0.95 ?
F11 C36 . 1.356(2) ?
C12 C13 . 1.384(3) ?
C12 C15 . 1.502(3) ?
F12 C37 . 1.350(2) ?
C13 H13 . 0.95 ?
F13 C38 . 1.348(2) ?
C16 C17 . 1.385(3) ?
C16 H16 . 0.95 ?
F16 C42 . 1.356(2) ?
C14 H01N . 0.98 ?
C14 H01P . 0.98 ?
C14 H01Q . 0.98 ?
C15 H01G . 0.98 ?
C15 H01H . 0.98 ?
C15 H01I . 0.98 ?
F15 C40 . 1.352(2) ?
C17 C18 . 1.385(3) ?
C17 C21 . 1.510(3) ?
F17 C43 . 1.346(2) ?
C18 C19 . 1.386(3) ?
C18 H18 . 0.95 ?
F18 C44 . 1.345(2) ?
C19 C20 . 1.382(3) ?
C19 C22 . 1.509(3) ?
F19 C45 . 1.354(2) ?
C5 C6A . 1.560(4) ?
C5 C6B . 1.581(14) ?
C5 H5AA . 0.99 ?
C5 H5AB . 0.99 ?
C5 H5BA . 0.99 ?
C5 H5BB . 0.99 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C46 F20 . 1.353(2) ?
C46 C45 . 1.386(3) ?
C46 C41 . 1.387(3) ?
C45 C44 . 1.372(3) ?
C44 C43 . 1.377(3) ?
C43 C42 . 1.373(3) ?
C42 C41 . 1.389(3) ?
C40 C39 . 1.382(3) ?
C40 C35 . 1.392(3) ?
C39 C38 . 1.373(3) ?
C38 C37 . 1.377(3) ?
C37 C36 . 1.377(3) ?
C36 C35 . 1.388(3) ?
C34 C33 . 1.388(3) ?
C34 C29 . 1.392(3) ?
C33 C32 . 1.365(3) ?
C32 C31 . 1.378(3) ?
C31 C30 . 1.383(3) ?
C30 C29 . 1.389(3) ?
C28 C27 . 1.380(3) ?
C28 C23 . 1.394(3) ?
C27 C26 . 1.376(3) ?
C26 C25 . 1.369(3) ?
C25 C24 . 1.384(3) ?
C24 C23 . 1.390(3) ?
C22 H01D . 0.98 ?
C22 H01E . 0.98 ?
C22 H01F . 0.98 ?
C20 H20 . 0.95 ?
C8A C6A . 1.529(4) ?
C8A H8AA . 0.98 ?
C8A H8AB . 0.98 ?
C8A H8AC . 0.98 ?
C6A C7 . 1.486(4) ?
C6A H6A . 1.0 ?
C8B C6B . 1.52(2) ?
C8B H8BA . 0.98 ?
C8B H8BB . 0.98 ?
C8B H8BC . 0.98 ?
C6B C7 . 1.388(14) ?
C6B H6B . 1.0 ?
C7 H7AA . 0.98 ?
C7 H7AB . 0.98 ?
C7 H7AC . 0.98 ?
C7 H7BA . 0.98 ?
C7 H7BB . 0.98 ?
C7 H7BC . 0.98 ?
Cl1_1 C47_1 . 1.665(14) ?
C48_1 C47_1 . 1.386(5) ?
C48_1 C49_1 . 1.390(5) ?
C48_1 H41_1 . 0.95 ?
C49_1 C50_1 . 1.374(5) ?
C49_1 H31_1 . 0.95 ?
C50_1 C51_1 . 1.386(5) ?
C50_1 H21_1 . 0.95 ?
C51_1 C52_1 . 1.392(5) ?
C51_1 H19_1 . 0.95 ?
C52_1 C47_1 . 1.386(5) ?
C52_1 H61_1 . 0.95 ?
Cl1_2 C1_2 . 1.689(13) ?
C1_2 C2_2 . 1.347(11) ?
C1_2 C6_2 . 1.362(10) ?
C2_2 C3_2 . 1.376(11) ?
C2_2 H2_2 . 0.95 ?
C3_2 C4_2 . 1.306(11) ?
C3_2 H3_2 . 0.95 ?
C4_2 C5_2 . 1.348(11) ?
C4_2 H4_2 . 0.95 ?
C5_2 C6_2 . 1.391(10) ?
C5_2 H5_2 . 0.95 ?
C6_2 H6_2 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Al1 C5 . . 121.91(11) ?
C1 Al1 N2 . . 109.24(9) ?
C5 Al1 N2 . . 109.38(9) ?
C1 Al1 N1 . . 107.46(9) ?
C5 Al1 N1 . . 109.41(10) ?
N2 Al1 N1 . . 96.42(8) ?
C13 N1 C9 . . 118.38(19) ?
C13 N1 Al1 . . 121.53(15) ?
C9 N1 Al1 . . 120.04(15) ?
C23 B1 C41 . . 101.80(16) ?
C23 B1 C35 . . 113.10(16) ?
C41 B1 C35 . . 114.09(16) ?
C23 B1 C29 . . 114.20(16) ?
C41 B1 C29 . . 112.24(16) ?
C35 B1 C29 . . 101.92(16) ?
C2 C1 Al1 . . 115.83(17) ?
C2 C1 H1A . . 108.3 ?
Al1 C1 H1A . . 108.3 ?
C2 C1 H1B . . 108.3 ?
Al1 C1 H1B . . 108.3 ?
H1A C1 H1B . . 107.4 ?
C20 N2 C16 . . 118.40(19) ?
C20 N2 Al1 . . 119.34(15) ?
C16 N2 Al1 . . 122.22(15) ?
C4 C2 C3 . . 110.0(2) ?
C4 C2 C1 . . 111.0(2) ?
C3 C2 C1 . . 112.1(2) ?
C4 C2 H2 . . 107.9 ?
C3 C2 H2 . . 107.9 ?
C1 C2 H2 . . 107.9 ?
C2 C3 H01R . . 109.5 ?
C2 C3 H01S . . 109.5 ?
H01R C3 H01S . . 109.5 ?
C2 C3 H01U . . 109.5 ?
H01R C3 H01U . . 109.5 ?
H01S C3 H01U . . 109.5 ?
C2 C4 H01V . . 109.5 ?
C2 C4 H01W . . 109.5 ?
H01V C4 H01W . . 109.5 ?
C2 C4 H01X . . 109.5 ?
H01V C4 H01X . . 109.5 ?
H01W C4 H01X . . 109.5 ?
N1 C9 C10 . . 122.9(2) ?
N1 C9 H9 . . 118.6 ?
C10 C9 H9 . . 118.6 ?
C9 C10 C11 . . 117.4(2) ?
C9 C10 C14 . . 120.5(2) ?
C11 C10 C14 . . 122.1(2) ?
C12 C11 C10 . . 121.1(2) ?
C12 C11 H11 . . 119.5 ?
C10 C11 H11 . . 119.5 ?
C13 C12 C11 . . 117.3(2) ?
C13 C12 C15 . . 120.0(2) ?
C11 C12 C15 . . 122.7(2) ?
N1 C13 C12 . . 123.0(2) ?
N1 C13 H13 . . 118.5 ?
C12 C13 H13 . . 118.5 ?
N2 C16 C17 . . 122.5(2) ?
N2 C16 H16 . . 118.7 ?
C17 C16 H16 . . 118.7 ?
C10 C14 H01N . . 109.5 ?
C10 C14 H01P . . 109.5 ?
H01N C14 H01P . . 109.5 ?
C10 C14 H01Q . . 109.5 ?
H01N C14 H01Q . . 109.5 ?
H01P C14 H01Q . . 109.5 ?
C12 C15 H01G . . 109.5 ?
C12 C15 H01H . . 109.5 ?
H01G C15 H01H . . 109.5 ?
C12 C15 H01I . . 109.5 ?
H01G C15 H01I . . 109.5 ?
H01H C15 H01I . . 109.5 ?
C16 C17 C18 . . 117.3(2) ?
C16 C17 C21 . . 120.8(2) ?
C18 C17 C21 . . 121.8(2) ?
C17 C18 C19 . . 121.7(2) ?
C17 C18 H18 . . 119.2 ?
C19 C18 H18 . . 119.2 ?
C20 C19 C18 . . 116.9(2) ?
C20 C19 C22 . . 121.1(2) ?
C18 C19 C22 . . 122.0(2) ?
C6A C5 Al1 . . 113.78(16) ?
C6B C5 Al1 . . 116.6(5) ?
C6A C5 H5AA . . 108.8 ?
Al1 C5 H5AA . . 108.8 ?
C6A C5 H5AB . . 108.8 ?
Al1 C5 H5AB . . 108.8 ?
H5AA C5 H5AB . . 107.7 ?
C6B C5 H5BA . . 108.1 ?
Al1 C5 H5BA . . 108.2 ?
C6B C5 H5BB . . 108.2 ?
Al1 C5 H5BB . . 108.2 ?
H5BA C5 H5BB . . 107.3 ?
C17 C21 H21A . . 109.5 ?
C17 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C17 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
F20 C46 C45 . . 115.35(18) ?
F20 C46 C41 . . 121.19(18) ?
C45 C46 C41 . . 123.46(19) ?
F19 C45 C44 . . 119.41(19) ?
F19 C45 C46 . . 120.4(2) ?
C44 C45 C46 . . 120.2(2) ?
F18 C44 C45 . . 120.5(2) ?
F18 C44 C43 . . 120.6(2) ?
C45 C44 C43 . . 118.86(19) ?
F17 C43 C42 . . 121.2(2) ?
F17 C43 C44 . . 119.89(19) ?
C42 C43 C44 . . 118.93(19) ?
F16 C42 C43 . . 116.04(18) ?
F16 C42 C41 . . 118.80(18) ?
C43 C42 C41 . . 125.16(19) ?
C46 C41 C42 . . 113.29(18) ?
C46 C41 B1 . . 127.88(18) ?
C42 C41 B1 . . 118.70(17) ?
F15 C40 C39 . . 114.99(18) ?
F15 C40 C35 . . 121.08(18) ?
C39 C40 C35 . . 123.92(19) ?
F14 C39 C38 . . 119.50(19) ?
F14 C39 C40 . . 120.7(2) ?
C38 C39 C40 . . 119.8(2) ?
F13 C38 C39 . . 120.3(2) ?
F13 C38 C37 . . 120.6(2) ?
C39 C38 C37 . . 119.1(2) ?
F12 C37 C38 . . 120.0(2) ?
F12 C37 C36 . . 120.9(2) ?
C38 C37 C36 . . 119.0(2) ?
F11 C36 C37 . . 116.15(18) ?
F11 C36 C35 . . 118.87(18) ?
C37 C36 C35 . . 124.98(19) ?
C36 C35 C40 . . 113.15(18) ?
C36 C35 B1 . . 119.70(17) ?
C40 C35 B1 . . 126.77(18) ?
F10 C34 C33 . . 114.70(17) ?
F10 C34 C29 . . 121.51(18) ?
C33 C34 C29 . . 123.78(19) ?
F9 C33 C32 . . 119.88(19) ?
F9 C33 C34 . . 120.0(2) ?
C32 C33 C34 . . 120.15(19) ?
F8 C32 C33 . . 120.7(2) ?
F8 C32 C31 . . 120.3(2) ?
C33 C32 C31 . . 119.01(19) ?
F7 C31 C32 . . 119.93(19) ?
F7 C31 C30 . . 121.03(19) ?
C32 C31 C30 . . 119.04(19) ?
F6 C30 C31 . . 115.88(18) ?
F6 C30 C29 . . 119.25(18) ?
C31 C30 C29 . . 124.86(19) ?
C30 C29 C34 . . 113.09(18) ?
C30 C29 B1 . . 119.84(17) ?
C34 C29 B1 . . 126.78(18) ?
F5 C28 C27 . . 115.99(18) ?
F5 C28 C23 . . 118.89(18) ?
C27 C28 C23 . . 125.1(2) ?
F4 C27 C26 . . 120.2(2) ?
F4 C27 C28 . . 121.0(2) ?
C26 C27 C28 . . 118.9(2) ?
F3 C26 C25 . . 120.8(2) ?
F3 C26 C27 . . 120.1(2) ?
C25 C26 C27 . . 119.1(2) ?
F2 C25 C26 . . 119.93(19) ?
F2 C25 C24 . . 119.9(2) ?
C26 C25 C24 . . 120.1(2) ?
F1 C24 C25 . . 114.75(18) ?
F1 C24 C23 . . 121.37(18) ?
C25 C24 C23 . . 123.88(19) ?
C24 C23 C28 . . 112.88(18) ?
C24 C23 B1 . . 127.95(18) ?
C28 C23 B1 . . 118.89(18) ?
C19 C22 H01D . . 109.5 ?
C19 C22 H01E . . 109.5 ?
H01D C22 H01E . . 109.5 ?
C19 C22 H01F . . 109.5 ?
H01D C22 H01F . . 109.5 ?
H01E C22 H01F . . 109.5 ?
N2 C20 C19 . . 123.2(2) ?
N2 C20 H20 . . 118.4 ?
C19 C20 H20 . . 118.4 ?
C6A C8A H8AA . . 109.5 ?
C6A C8A H8AB . . 109.5 ?
H8AA C8A H8AB . . 109.5 ?
C6A C8A H8AC . . 109.5 ?
H8AA C8A H8AC . . 109.5 ?
H8AB C8A H8AC . . 109.5 ?
C7 C6A C8A . . 109.9(3) ?
C7 C6A C5 . . 112.1(2) ?
C8A C6A C5 . . 111.5(2) ?
C7 C6A H6A . . 107.7 ?
C8A C6A H6A . . 107.7 ?
C5 C6A H6A . . 107.7 ?
C6B C8B H8BA . . 109.5 ?
C6B C8B H8BB . . 109.5 ?
H8BA C8B H8BB . . 109.5 ?
C6B C8B H8BC . . 109.5 ?
H8BA C8B H8BC . . 109.5 ?
H8BB C8B H8BC . . 109.5 ?
C7 C6B C8B . . 116.7(12) ?
C7 C6B C5 . . 116.6(10) ?
C8B C6B C5 . . 112.7(11) ?
C7 C6B H6B . . 102.7 ?
C8B C6B H6B . . 102.7 ?
C5 C6B H6B . . 102.7 ?
C6A C7 H7AA . . 109.5 ?
C6A C7 H7AB . . 109.5 ?
H7AA C7 H7AB . . 109.5 ?
C6A C7 H7AC . . 109.5 ?
H7AA C7 H7AC . . 109.5 ?
H7AB C7 H7AC . . 109.5 ?
C6B C7 H7BA . . 109.5 ?
C6B C7 H7BB . . 109.5 ?
H7BA C7 H7BB . . 109.5 ?
C6B C7 H7BC . . 109.5 ?
H7BA C7 H7BC . . 109.5 ?
H7BB C7 H7BC . . 109.5 ?
C47_1 C48_1 C49_1 . . 123.6(9) ?
C47_1 C48_1 H41_1 . . 118.2 ?
C49_1 C48_1 H41_1 . . 118.2 ?
C50_1 C49_1 C48_1 . . 120.1(8) ?
C50_1 C49_1 H31_1 . . 120.0 ?
C48_1 C49_1 H31_1 . . 120.0 ?
C49_1 C50_1 C51_1 . . 116.6(8) ?
C49_1 C50_1 H21_1 . . 121.7 ?
C51_1 C50_1 H21_1 . . 121.7 ?
C50_1 C51_1 C52_1 . . 122.6(9) ?
C50_1 C51_1 H19_1 . . 118.7 ?
C52_1 C51_1 H19_1 . . 118.7 ?
C47_1 C52_1 C51_1 . . 120.6(11) ?
C47_1 C52_1 H61_1 . . 119.7 ?
C51_1 C52_1 H61_1 . . 119.7 ?
C48_1 C47_1 C52_1 . . 115.7(11) ?
C48_1 C47_1 Cl1_1 . . 113.3(9) ?
C52_1 C47_1 Cl1_1 . . 130.7(10) ?
C2_2 C1_2 C6_2 . . 120.6(9) ?
C2_2 C1_2 Cl1_2 . . 117.6(8) ?
C6_2 C1_2 Cl1_2 . . 121.3(9) ?
C1_2 C2_2 C3_2 . . 121.8(9) ?
C1_2 C2_2 H2_2 . . 119.1 ?
C3_2 C2_2 H2_2 . . 119.1 ?
C4_2 C3_2 C2_2 . . 116.3(9) ?
C4_2 C3_2 H3_2 . . 121.9 ?
C2_2 C3_2 H3_2 . . 121.9 ?
C3_2 C4_2 C5_2 . . 122.9(10) ?
C3_2 C4_2 H4_2 . . 118.6 ?
C5_2 C4_2 H4_2 . . 118.6 ?
C4_2 C5_2 C6_2 . . 120.4(8) ?
C4_2 C5_2 H5_2 . . 119.8 ?
C6_2 C5_2 H5_2 . . 119.8 ?
C1_2 C6_2 C5_2 . . 115.7(8) ?
C1_2 C6_2 H6_2 . . 122.1 ?
C5_2 C6_2 H6_2 . . 122.1 ?



