# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_FO6941_4a
_database_code_depnum_ccdc_archive 'CCDC 1971668'
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H30 Al2 F10 N2'
_chemical_formula_sum            'C30 H30 Al2 F10 N2'
_chemical_formula_weight         662.52

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'
N N 0.0061 0.0033 '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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4228(2)
_cell_length_b                   9.8609(3)
_cell_length_c                   10.1038(4)
_cell_angle_alpha                65.090(1)
_cell_angle_beta                 72.958(2)
_cell_angle_gamma                85.464(2)
_cell_volume                     726.74(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    5879
_cell_measurement_theta_min      2.280
_cell_measurement_theta_max      27.446

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.189
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7261
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5879
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.280
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             3253
_reflns_number_gt                3002
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+0.4886P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3253
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0888
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.44014(5) 0.34641(5) 0.57504(5) 0.01396(11) Uani 1 1 d . . . . .
F1 F 0.40863(9) 0.52661(9) 0.42713(9) 0.01549(18) Uani 1 1 d . . . . .
F2 F 0.04985(11) 0.39019(11) 0.61956(10) 0.0255(2) Uani 1 1 d . . . . .
F3 F -0.19483(11) 0.37534(12) 0.86651(12) 0.0319(2) Uani 1 1 d . . . . .
F4 F 0.42568(11) 0.29793(11) 0.91299(10) 0.0245(2) Uani 1 1 d . . . . .
F5 F 0.16434(13) 0.29477(13) 1.14395(11) 0.0335(2) Uani 1 1 d . . . . .
N1 N -0.01448(16) 0.33523(15) 1.00447(15) 0.0229(3) Uani 1 1 d . . . . .
C1 C 0.25282(17) 0.34664(15) 0.75141(15) 0.0155(3) Uani 1 1 d . . . . .
C2 C 0.08920(18) 0.36390(16) 0.74819(16) 0.0179(3) Uani 1 1 d . . . . .
C3 C -0.03773(18) 0.35759(17) 0.87412(18) 0.0209(3) Uani 1 1 d . . . . .
C4 C 0.27292(17) 0.32094(16) 0.89104(16) 0.0181(3) Uani 1 1 d . . . . .
C5 C 0.13964(19) 0.31724(17) 1.01117(17) 0.0214(3) Uani 1 1 d . . . . .
C6 C 0.39306(18) 0.09042(16) 0.67289(17) 0.0188(3) Uani 1 1 d . . . . .
C7 C 0.35500(17) 0.16109(16) 0.53197(17) 0.0185(3) Uani 1 1 d . . . . .
C8 C 0.50271(17) 0.23895(15) 0.41582(16) 0.0165(3) Uani 1 1 d . . . . .
C9 C 0.63110(17) 0.21906(15) 0.48699(16) 0.0163(3) Uani 1 1 d . . . . .
C10 C 0.56190(18) 0.12926(16) 0.64744(16) 0.0178(3) Uani 1 1 d . . . . .
C11 C 0.2731(2) -0.00528(18) 0.82282(19) 0.0284(3) Uani 1 1 d . . . . .
H11A H 0.246818 -0.099702 0.821575 0.043 Uiso 1 1 calc R U . . .
H11B H 0.170902 0.047620 0.839677 0.043 Uiso 1 1 calc R U . . .
H11C H 0.323426 -0.026200 0.905055 0.043 Uiso 1 1 calc R U . . .
C12 C 0.19262(19) 0.15075(19) 0.5022(2) 0.0261(3) Uani 1 1 d . . . . .
H12A H 0.199656 0.079115 0.457014 0.039 Uiso 1 1 calc R U . . .
H12B H 0.169141 0.249411 0.431858 0.039 Uiso 1 1 calc R U . . .
H12C H 0.103218 0.116980 0.598398 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5156(2) 0.31940(17) 0.24880(17) 0.0223(3) Uani 1 1 d . . . . .
H13A H 0.488001 0.248717 0.212836 0.033 Uiso 1 1 calc R U . . .
H13B H 0.629308 0.361618 0.191627 0.033 Uiso 1 1 calc R U . . .
H13C H 0.437906 0.400213 0.233247 0.033 Uiso 1 1 calc R U . . .
C14 C 0.81140(17) 0.26871(17) 0.41023(18) 0.0214(3) Uani 1 1 d . . . . .
H14A H 0.877210 0.181530 0.413019 0.032 Uiso 1 1 calc R U . . .
H14B H 0.849065 0.317251 0.463482 0.032 Uiso 1 1 calc R U . . .
H14C H 0.825586 0.339736 0.304083 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6584(2) 0.07994(19) 0.76288(18) 0.0259(3) Uani 1 1 d . . . . .
H15A H 0.732175 0.001379 0.750732 0.039 Uiso 1 1 calc R U . . .
H15B H 0.580942 0.040870 0.865814 0.039 Uiso 1 1 calc R U . . .
H15C H 0.724902 0.165528 0.747125 0.039 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 F1 1.8391(9) . ?
Al1 F1 1.8448(9) 2_666 ?
Al1 C1 2.0049(14) . ?
Al1 C9 2.1768(14) . ?
Al1 C8 2.1999(14) . ?
Al1 C10 2.2237(14) . ?
Al1 C7 2.2591(14) . ?
Al1 C6 2.3094(14) . ?
Al1 Al1 2.8651(8) 2_666 ?
F2 C2 1.3495(16) . ?
F3 C3 1.3412(17) . ?
F4 C4 1.3545(16) . ?
F5 C5 1.3410(17) . ?
N1 C3 1.312(2) . ?
N1 C5 1.314(2) . ?
C1 C2 1.3834(19) . ?
C1 C4 1.3839(19) . ?
C2 C3 1.383(2) . ?
C4 C5 1.380(2) . ?
C6 C7 1.418(2) . ?
C6 C10 1.423(2) . ?
C6 C11 1.502(2) . ?
C7 C8 1.4321(19) . ?
C7 C12 1.503(2) . ?
C8 C9 1.4243(19) . ?
C8 C13 1.5057(19) . ?
C9 C10 1.4389(19) . ?
C9 C14 1.5016(19) . ?
C10 C15 1.508(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Al1 F1 77.90(4) . 2_666 ?
F1 Al1 C1 99.01(5) . . ?
F1 Al1 C1 99.13(5) 2_666 . ?
F1 Al1 C9 113.36(5) . . ?
F1 Al1 C9 93.88(5) 2_666 . ?
C1 Al1 C9 147.02(6) . . ?
F1 Al1 C8 92.34(5) . . ?
F1 Al1 C8 121.45(5) 2_666 . ?
C1 Al1 C8 139.35(6) . . ?
C9 Al1 C8 37.98(5) . . ?
F1 Al1 C10 151.44(5) . . ?
F1 Al1 C10 101.71(5) 2_666 . ?
C1 Al1 C10 109.13(6) . . ?
C9 Al1 C10 38.15(5) . . ?
C8 Al1 C10 63.12(5) . . ?
F1 Al1 C7 108.18(5) . . ?
F1 Al1 C7 156.35(5) 2_666 . ?
C1 Al1 C7 102.31(6) . . ?
C9 Al1 C7 62.59(5) . . ?
C8 Al1 C7 37.44(5) . . ?
C10 Al1 C7 61.75(5) . . ?
F1 Al1 C6 143.97(5) . . ?
F1 Al1 C6 136.00(5) 2_666 . ?
C1 Al1 C6 88.28(5) . . ?
C9 Al1 C6 61.96(5) . . ?
C8 Al1 C6 61.65(5) . . ?
C10 Al1 C6 36.52(5) . . ?
C7 Al1 C6 36.16(5) . . ?
F1 Al1 Al1 39.02(3) . 2_666 ?
F1 Al1 Al1 38.88(3) 2_666 2_666 ?
C1 Al1 Al1 101.69(4) . 2_666 ?
C9 Al1 Al1 107.34(4) . 2_666 ?
C8 Al1 Al1 111.23(4) . 2_666 ?
C10 Al1 Al1 133.99(4) . 2_666 ?
C7 Al1 Al1 142.20(5) . 2_666 ?
C6 Al1 Al1 169.21(4) . 2_666 ?
Al1 F1 Al1 102.10(4) . 2_666 ?
C3 N1 C5 116.06(13) . . ?
C2 C1 C4 113.36(13) . . ?
C2 C1 Al1 123.19(10) . . ?
C4 C1 Al1 123.35(10) . . ?
F2 C2 C3 118.10(13) . . ?
F2 C2 C1 120.29(13) . . ?
C3 C2 C1 121.59(13) . . ?
N1 C3 F3 116.46(13) . . ?
N1 C3 C2 123.65(14) . . ?
F3 C3 C2 119.88(14) . . ?
F4 C4 C5 118.26(13) . . ?
F4 C4 C1 120.23(12) . . ?
C5 C4 C1 121.51(13) . . ?
N1 C5 F5 116.37(13) . . ?
N1 C5 C4 123.81(14) . . ?
F5 C5 C4 119.83(14) . . ?
C7 C6 C10 108.15(12) . . ?
C7 C6 C11 125.36(14) . . ?
C10 C6 C11 126.47(14) . . ?
C7 C6 Al1 69.99(8) . . ?
C10 C6 Al1 68.46(8) . . ?
C11 C6 Al1 126.01(10) . . ?
C6 C7 C8 108.44(12) . . ?
C6 C7 C12 127.37(14) . . ?
C8 C7 C12 124.07(14) . . ?
C6 C7 Al1 73.85(8) . . ?
C8 C7 Al1 69.04(8) . . ?
C12 C7 Al1 125.85(10) . . ?
C9 C8 C7 107.61(12) . . ?
C9 C8 C13 127.91(13) . . ?
C7 C8 C13 124.42(13) . . ?
C9 C8 Al1 70.13(8) . . ?
C7 C8 Al1 73.52(8) . . ?
C13 C8 Al1 124.14(10) . . ?
C8 C9 C10 107.94(12) . . ?
C8 C9 C14 127.21(13) . . ?
C10 C9 C14 124.62(13) . . ?
C8 C9 Al1 71.89(8) . . ?
C10 C9 Al1 72.69(8) . . ?
C14 C9 Al1 125.42(10) . . ?
C6 C10 C9 107.78(12) . . ?
C6 C10 C15 127.50(13) . . ?
C9 C10 C15 124.63(13) . . ?
C6 C10 Al1 75.02(8) . . ?
C9 C10 Al1 69.16(8) . . ?
C15 C10 Al1 123.99(10) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_refine_diff_density_max         0.357
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_FO6962_4d
_database_code_depnum_ccdc_archive 'CCDC 1971671'
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H32 Al2 F10'
_chemical_formula_sum            'C32 H32 Al2 F10'
_chemical_formula_weight         660.53

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.1602(2)
_cell_length_b                   21.9370(7)
_cell_length_c                   14.8657(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.288(2)
_cell_angle_gamma                90
_cell_volume                     2963.09(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    21742
_cell_measurement_theta_min      1.664
_cell_measurement_theta_max      27.458

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.184
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21742
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_av_R_equivalents  0.1197
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.664
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6764
_reflns_number_gt                4481
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0214P)²+7.0870P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6764
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.1414
_refine_ls_wR_factor_gt          0.1271
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.37942(11) 0.31273(4) 0.63239(6) 0.0152(2) Uani 1 1 d . . . . .
Al2 Al 0.34301(11) 0.42550(4) 0.72692(6) 0.0159(2) Uani 1 1 d . . . . .
F1 F 0.3765(2) 0.34341(8) 0.74816(11) 0.0168(4) Uani 1 1 d . . . . .
F2 F 0.3448(2) 0.39490(8) 0.61169(11) 0.0175(4) Uani 1 1 d . . . . .
F3 F 0.1366(2) 0.32982(10) 0.46300(13) 0.0285(5) Uani 1 1 d . . . . .
F4 F -0.1325(2) 0.28202(11) 0.42311(14) 0.0364(6) Uani 1 1 d . . . . .
F5 F -0.0754(2) 0.17455(9) 0.69999(14) 0.0290(5) Uani 1 1 d . . . . .
F6 F 0.1942(2) 0.22266(9) 0.74142(12) 0.0251(5) Uani 1 1 d . . . . .
F7 F 0.5216(2) 0.51427(9) 0.61300(13) 0.0287(5) Uani 1 1 d . . . . .
F8 F 0.7892(3) 0.56376(10) 0.64937(16) 0.0377(6) Uani 1 1 d . . . . .
F9 F 0.8592(2) 0.46037(10) 0.93007(15) 0.0341(5) Uani 1 1 d . . . . .
F10 F 0.5889(2) 0.41160(9) 0.89514(13) 0.0267(5) Uani 1 1 d . . . . .
C1 C 0.1765(4) 0.27903(15) 0.6046(2) 0.0166(7) Uani 1 1 d . . . . .
C2 C 0.0870(4) 0.29132(15) 0.5243(2) 0.0199(7) Uani 1 1 d . . . . .
C3 C -0.0515(4) 0.26709(16) 0.5025(2) 0.0239(8) Uani 1 1 d . . . . .
C4 C -0.1105(4) 0.22755(16) 0.5606(2) 0.0241(8) Uani 1 1 d . . . . .
H4A H -0.206549 0.211056 0.546446 0.029 Uiso 1 1 calc R U . . .
C5 C -0.0226(4) 0.21317(15) 0.6405(2) 0.0208(7) Uani 1 1 d . . . . .
C6 C 0.1159(4) 0.23836(15) 0.6611(2) 0.0194(7) Uani 1 1 d . . . . .
C7 C 0.5207(4) 0.22573(15) 0.6449(2) 0.0179(7) Uani 1 1 d . . . . .
C8 C 0.4645(4) 0.22989(15) 0.5517(2) 0.0186(7) Uani 1 1 d . . . . .
C9 C 0.5075(4) 0.28682(15) 0.5180(2) 0.0177(7) Uani 1 1 d . . . . .
C10 C 0.5974(4) 0.31706(14) 0.5903(2) 0.0162(7) Uani 1 1 d . . . . .
C11 C 0.6048(4) 0.27959(15) 0.6690(2) 0.0166(7) Uani 1 1 d . . . . .
C12 C 0.5070(4) 0.17230(16) 0.7069(2) 0.0257(8) Uani 1 1 d . . . . .
H12A H 0.599162 0.149116 0.714097 0.038 Uiso 1 1 calc R U . . .
H12B H 0.426241 0.145929 0.680678 0.038 Uiso 1 1 calc R U . . .
H12C H 0.486604 0.187088 0.766259 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3699(4) 0.18261(16) 0.4995(2) 0.0253(8) Uani 1 1 d . . . . .
H13A H 0.424942 0.144332 0.498774 0.038 Uiso 1 1 calc R U . . .
H13B H 0.342200 0.196755 0.437107 0.038 Uiso 1 1 calc R U . . .
H13C H 0.281006 0.175916 0.528472 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4767(4) 0.31035(17) 0.4222(2) 0.0264(8) Uani 1 1 d . . . . .
H14A H 0.558929 0.299822 0.388870 0.040 Uiso 1 1 calc R U . . .
H14B H 0.465182 0.354749 0.423207 0.040 Uiso 1 1 calc R U . . .
H14C H 0.386064 0.291776 0.392222 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6809(4) 0.37506(15) 0.5793(2) 0.0224(8) Uani 1 1 d . . . . .
H15A H 0.761068 0.366984 0.543149 0.034 Uiso 1 1 calc R U . . .
H15B H 0.721848 0.390382 0.639190 0.034 Uiso 1 1 calc R U . . .
H15C H 0.614225 0.405603 0.548574 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6904(4) 0.29121(16) 0.7606(2) 0.0226(8) Uani 1 1 d . . . . .
H16A H 0.785898 0.270618 0.764391 0.034 Uiso 1 1 calc R U . . .
H16B H 0.635265 0.275438 0.807949 0.034 Uiso 1 1 calc R U . . .
H16C H 0.705748 0.335152 0.769091 0.034 Uiso 1 1 calc R U . . .
C17 C 0.5439(4) 0.46040(14) 0.7524(2) 0.0189(7) Uani 1 1 d . . . . .
C18 C 0.6028(4) 0.50029(15) 0.6935(2) 0.0225(8) Uani 1 1 d . . . . .
C19 C 0.7406(4) 0.52595(15) 0.7115(3) 0.0260(8) Uani 1 1 d . . . . .
C20 C 0.8315(4) 0.51294(16) 0.7907(3) 0.0262(8) Uani 1 1 d . . . . .
H20A H 0.927607 0.529698 0.802888 0.031 Uiso 1 1 calc R U . . .
C21 C 0.7755(4) 0.47439(15) 0.8512(2) 0.0238(8) Uani 1 1 d . . . . .
C22 C 0.6367(4) 0.44923(15) 0.8322(2) 0.0208(7) Uani 1 1 d . . . . .
C23 C 0.1212(4) 0.46098(15) 0.6930(2) 0.0196(7) Uani 1 1 d . . . . .
C24 C 0.1272(4) 0.42222(14) 0.7705(2) 0.0173(7) Uani 1 1 d . . . . .
C25 C 0.2183(4) 0.45174(16) 0.8438(2) 0.0202(7) Uani 1 1 d . . . . .
C26 C 0.2611(4) 0.50918(16) 0.8118(2) 0.0223(8) Uani 1 1 d . . . . .
C27 C 0.2042(4) 0.51415(15) 0.7185(2) 0.0214(8) Uani 1 1 d . . . . .
C28 C 0.0354(4) 0.44937(18) 0.6017(2) 0.0285(9) Uani 1 1 d . . . . .
H28A H -0.056098 0.472994 0.595961 0.043 Uiso 1 1 calc R U . . .
H28B H 0.012117 0.405850 0.595527 0.043 Uiso 1 1 calc R U . . .
H28C H 0.094222 0.461675 0.554153 0.043 Uiso 1 1 calc R U . . .
C29 C 0.0437(4) 0.36447(16) 0.7805(3) 0.0271(8) Uani 1 1 d . . . . .
H29A H -0.037681 0.372519 0.815749 0.041 Uiso 1 1 calc R U . . .
H29B H 0.109675 0.333937 0.811920 0.041 Uiso 1 1 calc R U . . .
H29C H 0.004386 0.349140 0.720357 0.041 Uiso 1 1 calc R U . . .
C30 C 0.2497(4) 0.42653(18) 0.9383(2) 0.0310(9) Uani 1 1 d . . . . .
H30A H 0.161022 0.429537 0.968576 0.047 Uiso 1 1 calc R U . . .
H30B H 0.329452 0.449914 0.972434 0.047 Uiso 1 1 calc R U . . .
H30C H 0.279164 0.383696 0.935401 0.047 Uiso 1 1 calc R U . . .
C31 C 0.3575(4) 0.55531(18) 0.8663(3) 0.0332(9) Uani 1 1 d . . . . .
H31A H 0.299359 0.577325 0.906764 0.050 Uiso 1 1 calc R U . . .
H31B H 0.396287 0.584261 0.825040 0.050 Uiso 1 1 calc R U . . .
H31C H 0.439378 0.534316 0.902324 0.050 Uiso 1 1 calc R U . . .
C32 C 0.2202(5) 0.56754(17) 0.6567(3) 0.0342(10) Uani 1 1 d . . . . .
H32A H 0.129404 0.591653 0.650079 0.051 Uiso 1 1 calc R U . . .
H32B H 0.238906 0.552612 0.597073 0.051 Uiso 1 1 calc R U . . .
H32C H 0.302710 0.593068 0.682708 0.051 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 F2 1.849(2) . ?
Al1 F1 1.8513(19) . ?
Al1 C1 1.994(4) . ?
Al1 C10 2.169(3) . ?
Al1 C11 2.191(3) . ?
Al1 C9 2.258(3) . ?
Al1 C7 2.300(3) . ?
Al1 C8 2.364(3) . ?
Al1 Al2 2.8854(13) . ?
Al2 F2 1.8419(19) . ?
Al2 F1 1.847(2) . ?
Al2 C17 1.984(4) . ?
Al2 C24 2.158(3) . ?
Al2 C23 2.175(3) . ?
Al2 C25 2.271(3) . ?
Al2 C27 2.318(3) . ?
Al2 C26 2.401(3) . ?
F3 C2 1.362(4) . ?
F4 C3 1.353(4) . ?
F5 C5 1.357(4) . ?
F6 C6 1.358(4) . ?
F7 C18 1.362(4) . ?
F8 C19 1.358(4) . ?
F9 C21 1.352(4) . ?
F10 C22 1.361(4) . ?
C1 C2 1.386(4) . ?
C1 C6 1.389(5) . ?
C2 C3 1.375(5) . ?
C3 C4 1.382(5) . ?
C4 C5 1.384(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.382(5) . ?
C7 C8 1.419(4) . ?
C7 C11 1.431(5) . ?
C7 C12 1.506(4) . ?
C8 C9 1.420(4) . ?
C8 C13 1.503(4) . ?
C9 C10 1.431(4) . ?
C9 C14 1.508(4) . ?
C10 C11 1.425(4) . ?
C10 C15 1.504(4) . ?
C11 C16 1.504(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.391(5) . ?
C17 C18 1.393(5) . ?
C18 C19 1.377(5) . ?
C19 C20 1.383(5) . ?
C20 C21 1.380(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.382(5) . ?
C23 C27 1.417(5) . ?
C23 C24 1.428(4) . ?
C23 C28 1.501(5) . ?
C24 C25 1.439(5) . ?
C24 C29 1.497(5) . ?
C25 C26 1.419(5) . ?
C25 C30 1.503(5) . ?
C26 C27 1.423(5) . ?
C26 C31 1.509(5) . ?
C27 C32 1.507(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 Al1 F1 77.17(8) . . ?
F2 Al1 C1 101.03(12) . . ?
F1 Al1 C1 101.82(11) . . ?
F2 Al1 C10 93.09(11) . . ?
F1 Al1 C10 112.00(11) . . ?
C1 Al1 C10 145.50(13) . . ?
F2 Al1 C11 120.06(12) . . ?
F1 Al1 C11 90.77(11) . . ?
C1 Al1 C11 138.80(13) . . ?
C10 Al1 C11 38.15(11) . . ?
F2 Al1 C9 102.39(11) . . ?
F1 Al1 C9 149.51(12) . . ?
C1 Al1 C9 108.07(13) . . ?
C10 Al1 C9 37.65(12) . . ?
C11 Al1 C9 62.65(12) . . ?
F2 Al1 C7 154.84(12) . . ?
F1 Al1 C7 107.49(10) . . ?
C1 Al1 C7 102.07(13) . . ?
C10 Al1 C7 62.02(12) . . ?
C11 Al1 C7 37.07(12) . . ?
C9 Al1 C7 60.76(12) . . ?
F2 Al1 C8 136.51(11) . . ?
F1 Al1 C8 142.75(11) . . ?
C1 Al1 C8 88.19(13) . . ?
C10 Al1 C8 60.80(12) . . ?
C11 Al1 C8 60.68(12) . . ?
C9 Al1 C8 35.68(11) . . ?
C7 Al1 C8 35.40(11) . . ?
F2 Al1 Al2 38.49(6) . . ?
F1 Al1 Al2 38.67(6) . . ?
C1 Al1 Al2 104.87(10) . . ?
C10 Al1 Al2 105.69(9) . . ?
C11 Al1 Al2 109.07(9) . . ?
C9 Al1 Al2 133.30(9) . . ?
C7 Al1 Al2 140.40(9) . . ?
C8 Al1 Al2 166.49(10) . . ?
F2 Al2 F1 77.45(8) . . ?
F2 Al2 C17 101.55(12) . . ?
F1 Al2 C17 102.33(12) . . ?
F2 Al2 C24 112.57(12) . . ?
F1 Al2 C24 93.14(11) . . ?
C17 Al2 C24 144.89(13) . . ?
F2 Al2 C23 91.90(11) . . ?
F1 Al2 C23 121.24(12) . . ?
C17 Al2 C23 136.28(14) . . ?
C24 Al2 C23 38.47(12) . . ?
F2 Al2 C25 150.30(12) . . ?
F1 Al2 C25 101.83(11) . . ?
C17 Al2 C25 107.49(13) . . ?
C24 Al2 C25 37.81(12) . . ?
C23 Al2 C25 62.67(12) . . ?
F2 Al2 C27 108.97(11) . . ?
F1 Al2 C27 154.84(12) . . ?
C17 Al2 C27 100.13(13) . . ?
C24 Al2 C27 61.77(12) . . ?
C23 Al2 C27 36.60(12) . . ?
C25 Al2 C27 60.20(12) . . ?
F2 Al2 C26 143.88(11) . . ?
F1 Al2 C26 135.37(11) . . ?
C17 Al2 C26 87.08(13) . . ?
C24 Al2 C26 60.55(12) . . ?
C23 Al2 C26 60.21(12) . . ?
C25 Al2 C26 35.23(12) . . ?
C27 Al2 C26 35.05(12) . . ?
F2 Al2 Al1 38.68(6) . . ?
F1 Al2 Al1 38.78(6) . . ?
C17 Al2 Al1 105.18(10) . . ?
C24 Al2 Al1 106.53(10) . . ?
C23 Al2 Al1 110.87(10) . . ?
C25 Al2 Al1 133.65(10) . . ?
C27 Al2 Al1 142.13(10) . . ?
C26 Al2 Al1 167.05(10) . . ?
Al2 F1 Al1 102.55(9) . . ?
Al2 F2 Al1 102.83(9) . . ?
C2 C1 C6 114.0(3) . . ?
C2 C1 Al1 122.7(2) . . ?
C6 C1 Al1 123.1(2) . . ?
F3 C2 C3 117.3(3) . . ?
F3 C2 C1 119.0(3) . . ?
C3 C2 C1 123.7(3) . . ?
F4 C3 C2 120.0(3) . . ?
F4 C3 C4 118.8(3) . . ?
C2 C3 C4 121.2(3) . . ?
C3 C4 C5 116.6(3) . . ?
C3 C4 H4A 121.7 . . ?
C5 C4 H4A 121.7 . . ?
F5 C5 C6 119.9(3) . . ?
F5 C5 C4 119.0(3) . . ?
C6 C5 C4 121.1(3) . . ?
F6 C6 C5 117.5(3) . . ?
F6 C6 C1 119.2(3) . . ?
C5 C6 C1 123.4(3) . . ?
C8 C7 C11 108.0(3) . . ?
C8 C7 C12 126.9(3) . . ?
C11 C7 C12 125.0(3) . . ?
C8 C7 Al1 74.76(19) . . ?
C11 C7 Al1 67.33(18) . . ?
C12 C7 Al1 127.3(2) . . ?
C9 C8 C7 108.6(3) . . ?
C9 C8 C13 126.4(3) . . ?
C7 C8 C13 125.0(3) . . ?
C9 C8 Al1 68.07(18) . . ?
C7 C8 Al1 69.84(18) . . ?
C13 C8 Al1 125.9(2) . . ?
C8 C9 C10 107.6(3) . . ?
C8 C9 C14 127.4(3) . . ?
C10 C9 C14 124.9(3) . . ?
C8 C9 Al1 76.25(18) . . ?
C10 C9 Al1 67.81(18) . . ?
C14 C9 Al1 124.9(2) . . ?
C11 C10 C9 108.2(3) . . ?
C11 C10 C15 127.2(3) . . ?
C9 C10 C15 124.3(3) . . ?
C11 C10 Al1 71.78(18) . . ?
C9 C10 Al1 74.54(19) . . ?
C15 C10 Al1 124.6(2) . . ?
C10 C11 C7 107.6(3) . . ?
C10 C11 C16 127.7(3) . . ?
C7 C11 C16 124.7(3) . . ?
C10 C11 Al1 70.07(18) . . ?
C7 C11 Al1 75.60(19) . . ?
C16 C11 Al1 122.4(2) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 113.7(3) . . ?
C22 C17 Al2 123.1(3) . . ?
C18 C17 Al2 123.1(3) . . ?
F7 C18 C19 117.6(3) . . ?
F7 C18 C17 118.8(3) . . ?
C19 C18 C17 123.6(3) . . ?
F8 C19 C18 119.3(3) . . ?
F8 C19 C20 119.4(3) . . ?
C18 C19 C20 121.3(3) . . ?
C21 C20 C19 116.6(3) . . ?
C21 C20 H20A 121.7 . . ?
C19 C20 H20A 121.7 . . ?
F9 C21 C20 119.2(3) . . ?
F9 C21 C22 119.5(3) . . ?
C20 C21 C22 121.3(3) . . ?
F10 C22 C21 118.0(3) . . ?
F10 C22 C17 118.5(3) . . ?
C21 C22 C17 123.5(3) . . ?
C27 C23 C24 108.0(3) . . ?
C27 C23 C28 125.6(3) . . ?
C24 C23 C28 126.2(3) . . ?
C27 C23 Al2 77.2(2) . . ?
C24 C23 Al2 70.13(19) . . ?
C28 C23 Al2 121.0(2) . . ?
C23 C24 C25 107.6(3) . . ?
C23 C24 C29 128.0(3) . . ?
C25 C24 C29 124.1(3) . . ?
C23 C24 Al2 71.40(19) . . ?
C25 C24 Al2 75.36(19) . . ?
C29 C24 Al2 123.9(2) . . ?
C26 C25 C24 107.7(3) . . ?
C26 C25 C30 127.7(3) . . ?
C24 C25 C30 124.4(3) . . ?
C26 C25 Al2 77.40(19) . . ?
C24 C25 Al2 66.83(18) . . ?
C30 C25 Al2 124.5(2) . . ?
C25 C26 C27 108.2(3) . . ?
C25 C26 C31 125.7(3) . . ?
C27 C26 C31 126.0(3) . . ?
C25 C26 Al2 67.38(18) . . ?
C27 C26 Al2 69.29(19) . . ?
C31 C26 Al2 126.4(2) . . ?
C23 C27 C26 108.4(3) . . ?
C23 C27 C32 124.5(3) . . ?
C26 C27 C32 127.0(3) . . ?
C23 C27 Al2 66.18(19) . . ?
C26 C27 Al2 75.7(2) . . ?
C32 C27 Al2 126.1(2) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_refine_diff_density_max         0.380
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_FO6981_4e
_database_code_depnum_ccdc_archive 'CCDC 1971672'
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H34 Al2 F8'
_chemical_formula_sum            'C32 H34 Al2 F8'
_chemical_formula_weight         624.55

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.1825(4)
_cell_length_b                   10.7930(5)
_cell_length_c                   14.8825(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.315(3)
_cell_angle_gamma                90
_cell_volume                     1455.51(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    16706
_cell_measurement_theta_min      2.774
_cell_measurement_theta_max      27.479

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.173
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5539
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16706
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.774
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3318
_reflns_number_gt                2837
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+1.8975P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3318
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1262
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.51588(7) 0.39165(6) 0.44552(5) 0.02262(18) Uani 1 1 d . . . . .
F1 F 0.48020(14) 0.55966(12) 0.43460(8) 0.0247(3) Uani 1 1 d . . . . .
F2 F 0.26349(18) 0.43272(15) 0.27813(10) 0.0420(4) Uani 1 1 d . . . . .
F3 F 0.34221(16) 0.19955(13) 0.54892(10) 0.0373(4) Uani 1 1 d . . . . .
F4 F -0.0112(4) 0.3161(4) 0.2445(3) 0.0464(13) Uani 0.405(4) 1 d . . P A 1
F4A F 0.0649(3) 0.1087(2) 0.5002(2) 0.0433(8) Uani 0.595(4) 1 d . . P A 2
C1 C 0.3132(3) 0.3217(2) 0.41561(17) 0.0274(5) Uani 1 1 d . . . . .
C2 C 0.2178(3) 0.3490(2) 0.33649(18) 0.0334(6) Uani 1 1 d . . . . .
C3 C 0.0783(3) 0.2984(3) 0.3123(2) 0.0451(7) Uani 1 1 d . . . . .
H3A H 0.018914 0.320149 0.256165 0.054 Uiso 0.405(4) 1 calc R U P A 2
C4 C 0.0267(3) 0.2159(3) 0.3707(2) 0.0463(8) Uani 1 1 d . . . . .
H4A H -0.069705 0.181809 0.356350 0.056 Uiso 1 1 calc R U . . .
C5 C 0.1168(3) 0.1844(3) 0.4492(2) 0.0426(7) Uani 1 1 d . . . . .
H5A H 0.083668 0.127012 0.489903 0.051 Uiso 0.595(4) 1 calc R U P A 1
C6 C 0.2564(3) 0.2356(2) 0.47002(18) 0.0311(5) Uani 1 1 d . . . . .
C7 C 0.6018(2) 0.2158(2) 0.37151(16) 0.0256(5) Uani 1 1 d . . . . .
C8 C 0.6769(2) 0.2317(2) 0.46156(15) 0.0246(5) Uani 1 1 d . . . . .
C9 C 0.7491(2) 0.3504(2) 0.46682(15) 0.0241(5) Uani 1 1 d . . . . .
C10 C 0.7128(2) 0.4080(2) 0.38010(15) 0.0246(5) Uani 1 1 d . . . . .
C11 C 0.6205(3) 0.3250(2) 0.32141(16) 0.0260(5) Uani 1 1 d . . . . .
C12 C 0.5112(3) 0.1043(2) 0.33768(19) 0.0344(6) Uani 1 1 d . . . . .
H12A H 0.574827 0.030952 0.341887 0.052 Uiso 1 1 calc R U . . .
H12B H 0.465935 0.117387 0.274108 0.052 Uiso 1 1 calc R U . . .
H12C H 0.433692 0.091874 0.374980 0.052 Uiso 1 1 calc R U . . .
C13 C 0.6899(3) 0.1391(2) 0.53808(18) 0.0338(6) Uani 1 1 d . . . . .
H13A H 0.789855 0.104311 0.548665 0.051 Uiso 1 1 calc R U . . .
H13B H 0.618141 0.072334 0.521804 0.051 Uiso 1 1 calc R U . . .
H13C H 0.670298 0.180247 0.593570 0.051 Uiso 1 1 calc R U . . .
C14 C 0.8559(3) 0.3948(2) 0.54697(17) 0.0300(5) Uani 1 1 d . . . . .
H14A H 0.946306 0.345225 0.552898 0.045 Uiso 1 1 calc R U . . .
H14B H 0.811644 0.386266 0.602335 0.045 Uiso 1 1 calc R U . . .
H14C H 0.879577 0.482065 0.538229 0.045 Uiso 1 1 calc R U . . .
C15 C 0.7686(3) 0.5307(2) 0.35143(18) 0.0318(5) Uani 1 1 d . . . . .
H15A H 0.856481 0.517194 0.323059 0.048 Uiso 1 1 calc R U . . .
H15B H 0.794012 0.584032 0.404950 0.048 Uiso 1 1 calc R U . . .
H15C H 0.691731 0.570596 0.307616 0.048 Uiso 1 1 calc R U . . .
C16 C 0.5641(3) 0.3478(3) 0.22269(17) 0.0370(6) Uani 1 1 d . . . . .
H16A H 0.640853 0.326409 0.186633 0.056 Uiso 1 1 calc R U . . .
H16B H 0.537998 0.435485 0.213560 0.056 Uiso 1 1 calc R U . . .
H16C H 0.476581 0.296583 0.203261 0.056 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 F1 1.8452(14) . ?
Al1 F1 1.8545(14) 3_666 ?
Al1 C1 1.991(2) . ?
Al1 C9 2.160(2) . ?
Al1 C10 2.195(2) . ?
Al1 C8 2.261(2) . ?
Al1 C11 2.330(2) . ?
Al1 C7 2.391(2) . ?
Al1 Al1 2.8875(13) 3_666 ?
F2 C2 1.366(3) . ?
F3 C6 1.361(3) . ?
F4 C3 1.209(5) . ?
F4A C5 1.260(4) . ?
C1 C2 1.381(4) . ?
C1 C6 1.388(4) . ?
C2 C3 1.386(4) . ?
C3 C4 1.381(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.361(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.385(4) . ?
C5 H5A 0.9500 . ?
C7 C8 1.415(3) . ?
C7 C11 1.419(3) . ?
C7 C12 1.503(3) . ?
C8 C9 1.438(3) . ?
C8 C13 1.506(3) . ?
C9 C10 1.423(3) . ?
C9 C14 1.495(3) . ?
C10 C11 1.430(3) . ?
C10 C15 1.506(3) . ?
C11 C16 1.497(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Al1 F1 77.39(7) . 3_666 ?
F1 Al1 C1 101.93(8) . . ?
F1 Al1 C1 101.21(8) 3_666 . ?
F1 Al1 C9 111.92(8) . . ?
F1 Al1 C9 93.03(8) 3_666 . ?
C1 Al1 C9 145.43(10) . . ?
F1 Al1 C10 91.67(8) . . ?
F1 Al1 C10 120.98(8) 3_666 . ?
C1 Al1 C10 137.62(10) . . ?
C9 Al1 C10 38.13(9) . . ?
F1 Al1 C8 149.72(8) . . ?
F1 Al1 C8 101.79(7) 3_666 . ?
C1 Al1 C8 107.82(9) . . ?
C9 Al1 C8 37.89(8) . . ?
C10 Al1 C8 62.38(8) . . ?
F1 Al1 C11 108.91(8) . . ?
F1 Al1 C11 154.69(8) 3_666 . ?
C1 Al1 C11 101.31(9) . . ?
C9 Al1 C11 61.73(8) . . ?
C10 Al1 C11 36.70(8) . . ?
C8 Al1 C11 60.07(8) . . ?
F1 Al1 C7 143.75(8) . . ?
F1 Al1 C7 135.35(8) 3_666 . ?
C1 Al1 C7 87.85(9) . . ?
C9 Al1 C7 60.71(8) . . ?
C10 Al1 C7 60.18(8) . . ?
C8 Al1 C7 35.27(8) . . ?
C11 Al1 C7 34.96(8) . . ?
F1 Al1 Al1 38.82(4) . 3_666 ?
F1 Al1 Al1 38.58(4) 3_666 3_666 ?
C1 Al1 Al1 104.88(7) . 3_666 ?
C9 Al1 Al1 105.81(7) . 3_666 ?
C10 Al1 Al1 110.44(7) . 3_666 ?
C8 Al1 Al1 133.09(7) . 3_666 ?
C11 Al1 Al1 141.97(7) . 3_666 ?
C7 Al1 Al1 166.48(7) . 3_666 ?
Al1 F1 Al1 102.60(7) . 3_666 ?
C2 C1 C6 113.2(2) . . ?
C2 C1 Al1 123.43(19) . . ?
C6 C1 Al1 123.29(18) . . ?
F2 C2 C1 117.8(2) . . ?
F2 C2 C3 117.5(2) . . ?
C1 C2 C3 124.7(3) . . ?
F4 C3 C4 111.8(3) . . ?
F4 C3 C2 129.0(4) . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
F4A C5 C4 116.3(3) . . ?
F4A C5 C6 123.4(3) . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
F3 C6 C5 117.7(2) . . ?
F3 C6 C1 118.4(2) . . ?
C5 C6 C1 123.9(3) . . ?
C8 C7 C11 108.4(2) . . ?
C8 C7 C12 125.0(2) . . ?
C11 C7 C12 126.6(2) . . ?
C8 C7 Al1 67.31(12) . . ?
C11 C7 Al1 70.14(13) . . ?
C12 C7 Al1 125.71(16) . . ?
C7 C8 C9 108.0(2) . . ?
C7 C8 C13 127.1(2) . . ?
C9 C8 C13 124.8(2) . . ?
C7 C8 Al1 77.42(13) . . ?
C9 C8 Al1 67.26(12) . . ?
C13 C8 Al1 123.88(16) . . ?
C10 C9 C8 107.6(2) . . ?
C10 C9 C14 127.6(2) . . ?
C8 C9 C14 124.5(2) . . ?
C10 C9 Al1 72.27(13) . . ?
C8 C9 Al1 74.85(13) . . ?
C14 C9 Al1 123.88(16) . . ?
C9 C10 C11 108.0(2) . . ?
C9 C10 C15 126.9(2) . . ?
C11 C10 C15 125.0(2) . . ?
C9 C10 Al1 69.60(13) . . ?
C11 C10 Al1 76.77(13) . . ?
C15 C10 Al1 122.62(16) . . ?
C7 C11 C10 108.0(2) . . ?
C7 C11 C16 126.9(2) . . ?
C10 C11 C16 124.9(2) . . ?
C7 C11 Al1 74.90(13) . . ?
C10 C11 Al1 66.53(12) . . ?
C16 C11 Al1 127.27(17) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_refine_diff_density_max         0.342
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_FO6908_4c
_database_code_depnum_ccdc_archive 'CCDC 1971670'
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H30 Al2 F12'
_chemical_formula_sum            'C32 H30 Al2 F12'
_chemical_formula_weight         696.52

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.0235(4)
_cell_length_b                   10.2649(2)
_cell_length_c                   17.3300(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.820(1)
_cell_angle_gamma                90
_cell_volume                     3017.61(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    8935
_cell_measurement_theta_min      2.319
_cell_measurement_theta_max      27.480

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    0.194
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6971
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8935
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.319
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3447
_reflns_number_gt                2856
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+6.9435P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3447
_refine_ls_number_parameters     213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.67554(3) 0.20998(6) 0.46284(3) 0.01688(14) Uani 1 1 d . . . . .
F1 F 0.71923(6) 0.33433(10) 0.52987(6) 0.0184(2) Uani 1 1 d . . . . .
F2 F 0.73157(7) 0.14300(12) 0.29792(7) 0.0303(3) Uani 1 1 d . . . . .
F3 F 0.71251(9) 0.26855(16) 0.16223(7) 0.0440(4) Uani 1 1 d . . . . .
F4 F 0.63714(10) 0.50123(16) 0.15170(8) 0.0537(5) Uani 1 1 d . . . . .
F5 F 0.58735(9) 0.61414(14) 0.28167(10) 0.0524(4) Uani 1 1 d . . . . .
F6 F 0.60554(8) 0.48767(13) 0.41827(8) 0.0350(3) Uani 1 1 d . . . . .
C1 C 0.66867(11) 0.30940(19) 0.36394(11) 0.0195(4) Uani 1 1 d . . . . .
C2 C 0.69402(11) 0.2599(2) 0.29620(12) 0.0229(4) Uani 1 1 d . . . . .
C3 C 0.68525(13) 0.3223(2) 0.22581(12) 0.0294(5) Uani 1 1 d . . . . .
C4 C 0.64830(14) 0.4410(2) 0.22048(13) 0.0345(6) Uani 1 1 d . . . . .
C5 C 0.62244(13) 0.4967(2) 0.28609(15) 0.0327(5) Uani 1 1 d . . . . .
C6 C 0.63307(12) 0.4303(2) 0.35550(13) 0.0252(4) Uani 1 1 d . . . . .
C7 C 0.59360(12) 0.03973(19) 0.41831(11) 0.0206(4) Uani 1 1 d . . . . .
C8 C 0.54317(11) 0.1461(2) 0.43123(12) 0.0212(4) Uani 1 1 d . . . . .
C9 C 0.55752(11) 0.18635(19) 0.50889(12) 0.0213(4) Uani 1 1 d . . . . .
C10 C 0.61548(11) 0.1017(2) 0.54639(11) 0.0206(4) Uani 1 1 d . . . . .
C11 C 0.63805(11) 0.01095(19) 0.48953(12) 0.0206(4) Uani 1 1 d . . . . .
C12 C 0.59682(14) -0.0328(2) 0.34305(13) 0.0318(5) Uani 1 1 d . . . . .
H12A H 0.590301 0.028871 0.299794 0.048 Uiso 1 1 calc R U . . .
H12B H 0.554408 -0.097524 0.337918 0.048 Uiso 1 1 calc R U . . .
H12C H 0.647854 -0.076774 0.342467 0.048 Uiso 1 1 calc R U . . .
C13 C 0.48633(13) 0.2094(2) 0.37172(15) 0.0345(5) Uani 1 1 d . . . . .
H13A H 0.505613 0.199456 0.320337 0.052 Uiso 1 1 calc R U . . .
H13B H 0.481704 0.302243 0.383733 0.052 Uiso 1 1 calc R U . . .
H13C H 0.434557 0.167813 0.372253 0.052 Uiso 1 1 calc R U . . .
C14 C 0.51502(13) 0.2936(2) 0.54734(15) 0.0326(5) Uani 1 1 d . . . . .
H14A H 0.512226 0.370927 0.514037 0.049 Uiso 1 1 calc R U . . .
H14B H 0.543578 0.315037 0.597184 0.049 Uiso 1 1 calc R U . . .
H14C H 0.461545 0.264807 0.555848 0.049 Uiso 1 1 calc R U . . .
C15 C 0.63802(13) 0.0986(2) 0.63208(12) 0.0319(5) Uani 1 1 d . . . . .
H15A H 0.685971 0.046427 0.642491 0.048 Uiso 1 1 calc R U . . .
H15B H 0.595110 0.059652 0.658576 0.048 Uiso 1 1 calc R U . . .
H15C H 0.647691 0.187537 0.651059 0.048 Uiso 1 1 calc R U . . .
C16 C 0.69602(13) -0.0990(2) 0.50258(14) 0.0304(5) Uani 1 1 d . . . . .
H16A H 0.667475 -0.180487 0.509720 0.046 Uiso 1 1 calc R U . . .
H16B H 0.731415 -0.081191 0.548926 0.046 Uiso 1 1 calc R U . . .
H16C H 0.726936 -0.107124 0.457604 0.046 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 F1 1.8403(12) . ?
Al1 F1 1.8422(12) 7_656 ?
Al1 C1 1.990(2) . ?
Al1 C10 2.151(2) . ?
Al1 C11 2.201(2) . ?
Al1 C9 2.2364(19) . ?
Al1 C7 2.327(2) . ?
Al1 C8 2.3665(19) . ?
Al1 Al1 2.8655(11) 7_656 ?
F2 C2 1.359(2) . ?
F3 C3 1.349(3) . ?
F4 C4 1.342(2) . ?
F5 C5 1.345(3) . ?
F6 C6 1.355(2) . ?
C1 C2 1.381(3) . ?
C1 C6 1.384(3) . ?
C2 C3 1.375(3) . ?
C3 C4 1.370(3) . ?
C4 C5 1.378(4) . ?
C5 C6 1.381(3) . ?
C7 C8 1.419(3) . ?
C7 C11 1.423(3) . ?
C7 C12 1.507(3) . ?
C8 C9 1.409(3) . ?
C8 C13 1.501(3) . ?
C9 C10 1.429(3) . ?
C9 C14 1.504(3) . ?
C10 C11 1.432(3) . ?
C10 C15 1.503(3) . ?
C11 C16 1.504(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Al1 F1 77.81(5) . 7_656 ?
F1 Al1 C1 100.33(7) . . ?
F1 Al1 C1 99.91(7) 7_656 . ?
F1 Al1 C10 97.08(7) . . ?
F1 Al1 C10 109.92(7) 7_656 . ?
C1 Al1 C10 148.00(8) . . ?
F1 Al1 C11 128.32(7) . . ?
F1 Al1 C11 93.09(6) 7_656 . ?
C1 Al1 C11 131.29(8) . . ?
C10 Al1 C11 38.40(7) . . ?
F1 Al1 C9 100.23(6) . . ?
F1 Al1 C9 147.81(7) 7_656 . ?
C1 Al1 C9 111.93(8) . . ?
C10 Al1 C9 37.97(7) . . ?
C11 Al1 C9 62.57(7) . . ?
F1 Al1 C7 158.35(7) . . ?
F1 Al1 C7 112.93(6) 7_656 . ?
C1 Al1 C7 96.28(8) . . ?
C10 Al1 C7 61.93(7) . . ?
C11 Al1 C7 36.51(7) . . ?
C9 Al1 C7 60.35(7) . . ?
F1 Al1 C8 131.66(7) . . ?
F1 Al1 C8 148.11(7) 7_656 . ?
C1 Al1 C8 87.52(7) . . ?
C10 Al1 C8 61.02(7) . . ?
C11 Al1 C8 60.29(7) . . ?
C9 Al1 C8 35.51(7) . . ?
C7 Al1 C8 35.18(7) . . ?
F1 Al1 Al1 38.93(3) . 7_656 ?
F1 Al1 Al1 38.88(4) 7_656 7_656 ?
C1 Al1 Al1 103.05(6) . 7_656 ?
C10 Al1 Al1 107.35(6) . 7_656 ?
C11 Al1 Al1 115.65(6) . 7_656 ?
C9 Al1 Al1 131.16(6) . 7_656 ?
C7 Al1 Al1 147.93(6) . 7_656 ?
C8 Al1 Al1 166.58(6) . 7_656 ?
Al1 F1 Al1 102.18(5) . 7_656 ?
C2 C1 C6 113.91(18) . . ?
C2 C1 Al1 122.94(15) . . ?
C6 C1 Al1 123.00(15) . . ?
F2 C2 C3 116.53(19) . . ?
F2 C2 C1 119.08(18) . . ?
C3 C2 C1 124.4(2) . . ?
F3 C3 C4 119.8(2) . . ?
F3 C3 C2 121.0(2) . . ?
C4 C3 C2 119.3(2) . . ?
F4 C4 C3 120.0(2) . . ?
F4 C4 C5 120.7(2) . . ?
C3 C4 C5 119.4(2) . . ?
F5 C5 C4 119.8(2) . . ?
F5 C5 C6 121.1(2) . . ?
C4 C5 C6 119.1(2) . . ?
F6 C6 C5 117.14(19) . . ?
F6 C6 C1 118.87(18) . . ?
C5 C6 C1 124.0(2) . . ?
C8 C7 C11 107.92(17) . . ?
C8 C7 C12 125.69(19) . . ?
C11 C7 C12 126.35(19) . . ?
C8 C7 Al1 73.93(11) . . ?
C11 C7 Al1 66.93(11) . . ?
C12 C7 Al1 126.41(14) . . ?
C9 C8 C7 108.51(17) . . ?
C9 C8 C13 125.41(19) . . ?
C7 C8 C13 126.0(2) . . ?
C9 C8 Al1 67.20(10) . . ?
C7 C8 Al1 70.89(11) . . ?
C13 C8 Al1 125.84(14) . . ?
C8 C9 C10 108.30(17) . . ?
C8 C9 C14 125.90(19) . . ?
C10 C9 C14 125.67(19) . . ?
C8 C9 Al1 77.29(11) . . ?
C10 C9 Al1 67.77(10) . . ?
C14 C9 Al1 123.98(14) . . ?
C9 C10 C11 107.30(17) . . ?
C9 C10 C15 124.87(19) . . ?
C11 C10 C15 127.23(19) . . ?
C9 C10 Al1 74.27(11) . . ?
C11 C10 Al1 72.71(11) . . ?
C15 C10 Al1 125.46(14) . . ?
C7 C11 C10 107.93(17) . . ?
C7 C11 C16 125.48(19) . . ?
C10 C11 C16 126.55(19) . . ?
C7 C11 Al1 76.56(11) . . ?
C10 C11 Al1 68.89(11) . . ?
C16 C11 Al1 122.02(14) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_FO6953_4b
_database_code_depnum_ccdc_archive 'CCDC 1971669'
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H30 Al2 F16'
_chemical_formula_sum            'C34 H30 Al2 F16'
_chemical_formula_weight         796.54

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4379(2)
_cell_length_b                   9.9671(3)
_cell_length_c                   11.3803(3)
_cell_angle_alpha                115.809(1)
_cell_angle_beta                 98.981(2)
_cell_angle_gamma                92.895(1)
_cell_volume                     843.48(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    11683
_cell_measurement_theta_min      2.290
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    0.201
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7058
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11683
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.290
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3838
_reflns_number_gt                3365
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²+0.6240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3838
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.51625(5) 0.65664(5) 0.09215(4) 0.01581(12) Uani 1 1 d . . . . .
F1 F 0.37863(10) 0.48017(9) 0.02869(8) 0.01790(19) Uani 1 1 d . . . . .
F2 F 0.40025(12) 0.62540(12) 0.33479(10) 0.0283(2) Uani 1 1 d . . . . .
F3 F 0.56493(14) 0.65506(12) 0.56495(10) 0.0324(3) Uani 1 1 d . . . . .
F4 F 1.05526(12) 0.72345(14) 0.43211(11) 0.0372(3) Uani 1 1 d . . . . .
F5 F 0.88833(11) 0.70282(12) 0.20691(10) 0.0292(2) Uani 1 1 d . . . . .
F6 F 0.8235(17) 0.623(3) 0.6859(16) 0.080(4) Uani 0.41(2) 1 d . . P A 1
F7 F 1.0440(16) 0.6392(18) 0.6183(11) 0.076(3) Uani 0.41(2) 1 d . . P A 1
F8 F 0.943(2) 0.8316(18) 0.7292(14) 0.078(4) Uani 0.41(2) 1 d . . P A 1
F6A F 0.8563(10) 0.5792(6) 0.6525(7) 0.0485(15) Uani 0.59(2) 1 d . . P A 2
F7A F 1.0630(7) 0.6897(13) 0.6410(9) 0.067(2) Uani 0.59(2) 1 d . . P A 2
F8A F 0.8884(16) 0.8163(13) 0.7351(7) 0.069(2) Uani 0.59(2) 1 d . . P A 2
C1 C 0.63729(19) 0.66153(17) 0.25989(15) 0.0184(3) Uani 1 1 d . . . . .
C2 C 0.56338(19) 0.65048(17) 0.35656(15) 0.0195(3) Uani 1 1 d . . . . .
C3 C 0.6481(2) 0.66295(18) 0.47588(15) 0.0221(3) Uani 1 1 d . . . . .
C4 C 0.8158(2) 0.68430(18) 0.50477(16) 0.0233(3) Uani 1 1 d . . . . .
C5 C 0.89352(19) 0.69775(19) 0.41072(17) 0.0237(3) Uani 1 1 d . . . . .
C6 C 0.80431(19) 0.68657(18) 0.29322(15) 0.0205(3) Uani 1 1 d . . . . .
C7 C 0.9068(2) 0.6930(2) 0.63378(18) 0.0303(4) Uani 1 1 d . . . . .
C8 C 0.5487(2) 0.91899(17) 0.20150(16) 0.0238(3) Uani 1 1 d . . . . .
C9 C 0.59240(19) 0.86412(18) 0.07493(16) 0.0217(3) Uani 1 1 d . . . . .
C10 C 0.4522(2) 0.77685(17) -0.02394(15) 0.0205(3) Uani 1 1 d . . . . .
C11 C 0.32358(19) 0.77529(18) 0.04320(16) 0.0217(3) Uani 1 1 d . . . . .
C12 C 0.3844(2) 0.86202(18) 0.18283(16) 0.0241(3) Uani 1 1 d . . . . .
C13 C 0.6585(3) 1.0159(2) 0.33324(19) 0.0419(5) Uani 1 1 d . . . . .
H13A H 0.634364 1.119717 0.365801 0.063 Uiso 1 1 calc R U . . .
H13B H 0.771462 1.012868 0.322422 0.063 Uiso 1 1 calc R U . . .
H13C H 0.641454 0.978418 0.397490 0.063 Uiso 1 1 calc R U . . .
C14 C 0.7510(2) 0.8982(2) 0.0429(2) 0.0386(5) Uani 1 1 d . . . . .
H14A H 0.740676 0.970865 0.006539 0.058 Uiso 1 1 calc R U . . .
H14B H 0.780974 0.805330 -0.022886 0.058 Uiso 1 1 calc R U . . .
H14C H 0.834890 0.940526 0.124206 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4412(3) 0.7179(2) -0.17131(17) 0.0345(4) Uani 1 1 d . . . . .
H15A H 0.442767 0.802146 -0.194039 0.052 Uiso 1 1 calc R U . . .
H15B H 0.340132 0.649526 -0.218784 0.052 Uiso 1 1 calc R U . . .
H15C H 0.533389 0.663697 -0.197311 0.052 Uiso 1 1 calc R U . . .
C16 C 0.1514(2) 0.7032(2) -0.0212(2) 0.0377(5) Uani 1 1 d . . . . .
H16A H 0.085450 0.778984 -0.027177 0.057 Uiso 1 1 calc R U . . .
H16B H 0.108432 0.660871 0.032431 0.057 Uiso 1 1 calc R U . . .
H16C H 0.148382 0.622854 -0.110807 0.057 Uiso 1 1 calc R U . . .
C17 C 0.2884(3) 0.8948(3) 0.2910(2) 0.0467(6) Uani 1 1 d . . . . .
H17A H 0.234342 0.983444 0.303677 0.070 Uiso 1 1 calc R U . . .
H17B H 0.361313 0.913989 0.374183 0.070 Uiso 1 1 calc R U . . .
H17C H 0.207034 0.808141 0.265404 0.070 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 F1 1.8410(9) . ?
Al1 F1 1.8460(10) 2_665 ?
Al1 C1 1.9987(16) . ?
Al1 C10 2.1665(16) . ?
Al1 C11 2.1992(16) . ?
Al1 C9 2.2329(16) . ?
Al1 C12 2.2894(16) . ?
Al1 C8 2.3343(16) . ?
Al1 Al1 2.8733(9) 2_665 ?
F2 C2 1.3503(18) . ?
F3 C3 1.3460(18) . ?
F4 C5 1.3394(19) . ?
F5 C6 1.3558(18) . ?
F6 C7 1.334(11) . ?
F7 C7 1.306(9) . ?
F8 C7 1.315(14) . ?
F6A C7 1.305(6) . ?
F7A C7 1.311(7) . ?
F8A C7 1.305(10) . ?
C1 C6 1.381(2) . ?
C1 C2 1.387(2) . ?
C2 C3 1.383(2) . ?
C3 C4 1.385(2) . ?
C4 C5 1.389(2) . ?
C4 C7 1.511(2) . ?
C5 C6 1.384(2) . ?
C8 C9 1.418(2) . ?
C8 C12 1.419(2) . ?
C8 C13 1.501(2) . ?
C9 C10 1.432(2) . ?
C9 C14 1.501(2) . ?
C10 C11 1.425(2) . ?
C10 C15 1.501(2) . ?
C11 C12 1.428(2) . ?
C11 C16 1.506(2) . ?
C12 C17 1.505(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Al1 F1 77.61(4) . 2_665 ?
F1 Al1 C1 99.68(5) . . ?
F1 Al1 C1 99.36(6) 2_665 . ?
F1 Al1 C10 111.15(5) . . ?
F1 Al1 C10 95.55(5) 2_665 . ?
C1 Al1 C10 147.99(6) . . ?
F1 Al1 C11 92.89(5) . . ?
F1 Al1 C11 125.33(5) 2_665 . ?
C1 Al1 C11 135.24(7) . . ?
C10 Al1 C11 38.09(6) . . ?
F1 Al1 C9 149.08(6) . . ?
F1 Al1 C9 100.37(5) 2_665 . ?
C1 Al1 C9 111.01(6) . . ?
C10 Al1 C9 37.94(6) . . ?
C11 Al1 C9 62.73(6) . . ?
F1 Al1 C12 111.39(6) . . ?
F1 Al1 C12 157.66(5) 2_665 . ?
C1 Al1 C12 99.12(6) . . ?
C10 Al1 C12 62.25(6) . . ?
C11 Al1 C12 37.04(6) . . ?
C9 Al1 C12 61.06(6) . . ?
F1 Al1 C8 147.06(6) . . ?
F1 Al1 C8 133.05(6) 2_665 . ?
C1 Al1 C8 87.94(6) . . ?
C10 Al1 C8 61.51(6) . . ?
C11 Al1 C8 61.05(6) . . ?
C9 Al1 C8 36.09(6) . . ?
C12 Al1 C8 35.72(6) . . ?
F1 Al1 Al1 38.87(3) . 2_665 ?
F1 Al1 Al1 38.74(3) 2_665 2_665 ?
C1 Al1 Al1 102.25(5) . 2_665 ?
C10 Al1 Al1 107.06(5) . 2_665 ?
C11 Al1 Al1 113.82(5) . 2_665 ?
C9 Al1 Al1 131.70(5) . 2_665 ?
C12 Al1 Al1 145.89(5) . 2_665 ?
C8 Al1 Al1 167.51(5) . 2_665 ?
Al1 F1 Al1 102.39(4) . 2_665 ?
C6 C1 C2 114.02(14) . . ?
C6 C1 Al1 122.02(11) . . ?
C2 C1 Al1 123.83(12) . . ?
F2 C2 C3 117.19(14) . . ?
F2 C2 C1 119.35(14) . . ?
C3 C2 C1 123.46(15) . . ?
F3 C3 C2 118.91(15) . . ?
F3 C3 C4 120.05(14) . . ?
C2 C3 C4 121.04(15) . . ?
C3 C4 C5 116.92(14) . . ?
C3 C4 C7 120.47(15) . . ?
C5 C4 C7 122.62(16) . . ?
F4 C5 C6 118.68(15) . . ?
F4 C5 C4 121.06(15) . . ?
C6 C5 C4 120.25(15) . . ?
F5 C6 C1 118.75(14) . . ?
F5 C6 C5 116.98(14) . . ?
C1 C6 C5 124.27(15) . . ?
F6A C7 F8A 108.0(5) . . ?
F6A C7 F7A 104.4(5) . . ?
F8A C7 F7A 106.8(5) . . ?
F7 C7 F8 106.0(8) . . ?
F7 C7 F6 108.8(8) . . ?
F8 C7 F6 103.7(9) . . ?
F6A C7 C4 111.5(3) . . ?
F8A C7 C4 110.9(5) . . ?
F7 C7 C4 110.9(5) . . ?
F7A C7 C4 114.8(3) . . ?
F8 C7 C4 112.9(7) . . ?
F6 C7 C4 113.9(5) . . ?
C9 C8 C12 108.21(14) . . ?
C9 C8 C13 126.08(17) . . ?
C12 C8 C13 125.68(17) . . ?
C9 C8 Al1 68.06(9) . . ?
C12 C8 Al1 70.41(9) . . ?
C13 C8 Al1 125.50(12) . . ?
C8 C9 C10 108.06(14) . . ?
C8 C9 C14 128.04(16) . . ?
C10 C9 C14 123.72(16) . . ?
C8 C9 Al1 75.85(9) . . ?
C10 C9 Al1 68.51(9) . . ?
C14 C9 Al1 124.88(12) . . ?
C11 C10 C9 107.73(13) . . ?
C11 C10 C15 127.16(16) . . ?
C9 C10 C15 124.59(16) . . ?
C11 C10 Al1 72.20(9) . . ?
C9 C10 Al1 73.54(9) . . ?
C15 C10 Al1 126.37(11) . . ?
C10 C11 C12 107.81(14) . . ?
C10 C11 C16 126.32(16) . . ?
C12 C11 C16 125.78(16) . . ?
C10 C11 Al1 69.71(9) . . ?
C12 C11 Al1 74.91(9) . . ?
C16 C11 Al1 123.73(12) . . ?
C8 C12 C11 108.15(14) . . ?
C8 C12 C17 125.82(17) . . ?
C11 C12 C17 125.95(18) . . ?
C8 C12 Al1 73.87(9) . . ?
C11 C12 Al1 68.05(9) . . ?
C17 C12 Al1 126.34(12) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.050

