# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

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

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 2472858'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2025-07-15 deposited with the CCDC.	2025-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H10 Cl2 N Sb'
_chemical_formula_sum            'C8 H10 Cl2 N Sb'
_chemical_formula_weight         312.82

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.0035(9)
_cell_length_b                   7.6161(7)
_cell_length_c                   16.2664(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.081(3)
_cell_angle_gamma                90
_cell_volume                     1106.90(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5510
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      28.28

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.877
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.925
_shelx_estimated_absorpt_T_min   0.540
_shelx_estimated_absorpt_T_max   0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            2310
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.515
_diffrn_reflns_theta_max         25.999
_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             2310
_reflns_number_gt                1980
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+5.0792P] 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         2310
_refine_ls_number_parameters     112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.178
_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
C1 C 0.8119(6) 0.5122(7) 0.3474(3) 0.0224(11) Uani 1 1 d . . . . .
C2 C 0.7225(6) 0.3840(7) 0.3047(3) 0.0253(11) Uani 1 1 d . . . . .
C3 C 0.7240(7) 0.3562(8) 0.2213(4) 0.0335(13) Uani 1 1 d . . . . .
H3 H 0.663567 0.267461 0.193023 0.040 Uiso 1 1 calc R U . . .
C4 C 0.8162(8) 0.4616(9) 0.1791(4) 0.0366(15) Uani 1 1 d . . . . .
H4 H 0.817999 0.445294 0.121335 0.044 Uiso 1 1 calc R U . . .
C5 C 0.9050(7) 0.5893(9) 0.2204(4) 0.0359(14) Uani 1 1 d . . . . .
H5 H 0.967175 0.660061 0.190824 0.043 Uiso 1 1 calc R U . . .
C6 C 0.9043(7) 0.6154(8) 0.3050(4) 0.0313(13) Uani 1 1 d . . . . .
H6 H 0.966195 0.702701 0.333409 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4700(7) 0.3016(9) 0.3293(4) 0.0437(16) Uani 1 1 d . . . . .
H7A H 0.439620 0.424773 0.322341 0.065 Uiso 1 1 calc R U . . .
H7B H 0.413309 0.245530 0.369811 0.065 Uiso 1 1 calc R U . . .
H7C H 0.449900 0.240588 0.276028 0.065 Uiso 1 1 calc R U . . .
C8 C 0.6816(9) 0.1096(8) 0.3757(5) 0.0471(18) Uani 1 1 d . . . . .
H8A H 0.666956 0.041755 0.324137 0.071 Uiso 1 1 calc R U . . .
H8B H 0.623049 0.056881 0.416259 0.071 Uiso 1 1 calc R U . . .
H8C H 0.787867 0.109127 0.397757 0.071 Uiso 1 1 calc R U . . .
N1 N 0.6315(5) 0.2923(6) 0.3589(3) 0.0299(11) Uani 1 1 d . . . . .
Cl1 Cl 0.55317(15) 0.69777(19) 0.44555(9) 0.0318(3) Uani 1 1 d . . . . .
Cl2 Cl 0.93727(15) 0.74535(19) 0.50929(9) 0.0310(3) Uani 1 1 d . . . . .
Sb1 Sb 0.76159(4) 0.49931(4) 0.47112(2) 0.02138(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.388(8) . ?
C1 C2 1.394(7) . ?
C1 Sb1 2.119(5) . ?
C2 C3 1.376(8) . ?
C2 N1 1.454(7) . ?
C3 C4 1.395(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N1 1.476(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.477(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N1 Sb1 2.581(5) . ?
Cl1 Sb1 2.4055(14) . ?
Cl2 Sb1 2.4813(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 119.6(5) . . ?
C6 C1 Sb1 135.2(4) . . ?
C2 C1 Sb1 105.2(4) . . ?
C3 C2 C1 121.6(5) . . ?
C3 C2 N1 126.8(5) . . ?
C1 C2 N1 111.6(5) . . ?
C2 C3 C4 118.4(6) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.1(6) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 N1 C7 112.6(4) . . ?
C2 N1 C8 112.5(5) . . ?
C7 N1 C8 111.8(5) . . ?
C2 N1 Sb1 84.0(3) . . ?
C7 N1 Sb1 123.0(4) . . ?
C8 N1 Sb1 110.1(4) . . ?
C1 Sb1 Cl1 93.44(15) . . ?
C1 Sb1 Cl2 89.91(14) . . ?
Cl1 Sb1 Cl2 91.62(5) . . ?
C1 Sb1 N1 59.21(17) . . ?
Cl1 Sb1 N1 89.15(12) . . ?
Cl2 Sb1 N1 149.09(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.3(9) . . . . ?
Sb1 C1 C2 C3 179.0(4) . . . . ?
C6 C1 C2 N1 -178.8(5) . . . . ?
Sb1 C1 C2 N1 0.0(5) . . . . ?
C1 C2 C3 C4 -0.8(9) . . . . ?
N1 C2 C3 C4 178.1(5) . . . . ?
C2 C3 C4 C5 0.7(9) . . . . ?
C3 C4 C5 C6 0.0(10) . . . . ?
C2 C1 C6 C5 0.4(9) . . . . ?
Sb1 C1 C6 C5 -177.8(5) . . . . ?
C4 C5 C6 C1 -0.6(9) . . . . ?
C3 C2 N1 C7 -55.6(8) . . . . ?
C1 C2 N1 C7 123.3(5) . . . . ?
C3 C2 N1 C8 71.8(7) . . . . ?
C1 C2 N1 C8 -109.2(6) . . . . ?
C3 C2 N1 Sb1 -178.9(6) . . . . ?
C1 C2 N1 Sb1 0.0(4) . . . . ?

_refine_diff_density_max         4.166
_refine_diff_density_min         -4.660
_refine_diff_density_rms         1.376



####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 2472859'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2025-09-02 deposited with the CCDC.	2025-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H40 Al3 F81 O14'
_chemical_formula_weight         2797.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.8741(8)
_cell_length_b                   15.9964(9)
_cell_length_c                   22.6000(12)
_cell_angle_alpha                84.126(2)
_cell_angle_beta                 82.511(2)
_cell_angle_gamma                63.971(2)
_cell_volume                     5106.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      22.4

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      1.818
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    0.243
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed microfocus tube'
_diffrn_measurement_device_type  '\Bruker Kappa Apex3 CMOS'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            209169
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.207
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17948
_reflns_number_gt                12468
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0892P)²+11.5125P] 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         17948
_refine_ls_number_parameters     1903
_refine_ls_number_restraints     1686
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1867
_refine_ls_wR_factor_gt          0.1610
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.004
_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
C1 C 0.0777(3) 0.7658(3) 0.82102(19) 0.0333(9) Uani 1 1 d D U . . .
C5 C -0.0845(3) 1.0904(3) 0.86128(19) 0.0335(10) Uani 1 1 d D U . . .
C2 C 0.1280(8) 0.7114(7) 0.8750(5) 0.054(3) Uani 0.502(7) 1 d D U P A 1
F1 F 0.1397(15) 0.7662(14) 0.9107(9) 0.058(4) Uani 0.502(7) 1 d D U P A 1
F2 F 0.2181(12) 0.6491(9) 0.8548(8) 0.051(3) Uani 0.502(7) 1 d D U P A 1
F3 F 0.0858(7) 0.6664(5) 0.9078(3) 0.066(2) Uani 0.502(7) 1 d D U P A 1
C3 C 0.0391(7) 0.7020(6) 0.7926(4) 0.037(2) Uani 0.502(7) 1 d D U P A 1
F4 F -0.0353(10) 0.7020(14) 0.8256(7) 0.048(3) Uani 0.502(7) 1 d D U P A 1
F5 F 0.1065(16) 0.6166(14) 0.7905(9) 0.060(6) Uani 0.502(7) 1 d D U P A 1
F6 F 0.0164(4) 0.7317(4) 0.7383(3) 0.0470(17) Uani 0.502(7) 1 d D U P A 1
C4 C 0.1402(9) 0.7899(10) 0.7728(5) 0.056(3) Uani 0.502(7) 1 d D U P A 1
F7 F 0.0911(7) 0.8560(8) 0.7343(6) 0.059(3) Uani 0.502(7) 1 d D U P A 1
F8 F 0.1987(12) 0.7198(12) 0.7397(10) 0.067(5) Uani 0.502(7) 1 d D U P A 1
F9 F 0.1916(4) 0.8205(5) 0.7970(4) 0.069(2) Uani 0.502(7) 1 d D U P A 1
C6 C 0.0048(7) 1.0375(7) 0.8958(4) 0.043(2) Uani 0.501(9) 1 d D U P B 1
F10 F 0.0792(7) 0.9892(7) 0.8587(5) 0.058(3) Uani 0.501(9) 1 d D U P B 1
F11 F -0.0107(14) 0.9794(10) 0.9376(9) 0.056(5) Uani 0.501(9) 1 d D U P B 1
F12 F 0.0271(10) 1.0947(11) 0.9215(8) 0.053(3) Uani 0.501(9) 1 d D U P B 1
C7 C -0.0590(7) 1.1366(7) 0.8030(4) 0.047(3) Uani 0.501(9) 1 d D U P B 1
F13 F -0.1361(8) 1.2028(8) 0.7818(6) 0.060(3) Uani 0.501(9) 1 d D U P B 1
F14 F -0.0216(13) 1.0795(13) 0.7607(8) 0.087(6) Uani 0.501(9) 1 d D U P B 1
F15 F -0.0049(10) 1.1762(10) 0.8101(10) 0.064(4) Uani 0.501(9) 1 d D U P B 1
C8 C -0.1605(7) 1.1670(6) 0.9024(5) 0.048(3) Uani 0.501(9) 1 d D U P B 1
F16 F -0.2437(10) 1.1983(10) 0.8798(7) 0.062(5) Uani 0.501(9) 1 d D U P B 1
F17 F -0.1425(9) 1.2414(9) 0.9036(5) 0.054(3) Uani 0.501(9) 1 d D U P B 1
F18 F -0.1649(8) 1.1332(8) 0.9579(5) 0.067(3) Uani 0.501(9) 1 d D U P B 1
C2' C 0.1588(7) 0.7422(7) 0.8623(5) 0.046(3) Uani 0.498(7) 1 d D U P A 2
F1' F 0.1205(15) 0.7635(14) 0.9184(8) 0.055(4) Uani 0.498(7) 1 d D U P A 2
F2' F 0.2191(16) 0.6518(12) 0.8651(10) 0.089(6) Uani 0.498(7) 1 d D U P A 2
F3' F 0.2089(4) 0.7903(4) 0.8444(4) 0.0547(19) Uani 0.498(7) 1 d D U P A 2
C3' C 0.0470(7) 0.6872(7) 0.8281(5) 0.050(3) Uani 0.498(7) 1 d D U P A 2
F4' F 0.0398(6) 0.6602(5) 0.8875(4) 0.064(2) Uani 0.498(7) 1 d D U P A 2
F5' F -0.0389(10) 0.7182(14) 0.8095(7) 0.053(4) Uani 0.498(7) 1 d D U P A 2
F6' F 0.1028(14) 0.6096(13) 0.7992(9) 0.051(4) Uani 0.498(7) 1 d D U P A 2
C4' C 0.1183(8) 0.7737(7) 0.7557(5) 0.050(3) Uani 0.498(7) 1 d D U P A 2
F7' F 0.0593(5) 0.7702(5) 0.7192(3) 0.057(2) Uani 0.498(7) 1 d D U P A 2
F8' F 0.2038(12) 0.7024(10) 0.7444(10) 0.057(4) Uani 0.498(7) 1 d D U P A 2
F9' F 0.1268(8) 0.8525(9) 0.7433(7) 0.071(3) Uani 0.498(7) 1 d D U P A 2
C6' C -0.0506(7) 1.0680(6) 0.9238(4) 0.044(3) Uani 0.499(9) 1 d D U P B 2
F10' F 0.0025(11) 1.1104(11) 0.9336(8) 0.059(4) Uani 0.499(9) 1 d D U P B 2
F11' F -0.1231(7) 1.0984(8) 0.9654(5) 0.066(3) Uani 0.499(9) 1 d D U P B 2
F12' F 0.0011(12) 0.9765(10) 0.9330(9) 0.059(5) Uani 0.499(9) 1 d D U P B 2
C7' C 0.0015(7) 1.0788(7) 0.8147(4) 0.057(3) Uani 0.499(9) 1 d D U P B 2
F13' F 0.0240(10) 1.1509(9) 0.8123(9) 0.058(3) Uani 0.499(9) 1 d D U P B 2
F14' F 0.0791(8) 1.0036(8) 0.8288(5) 0.067(3) Uani 0.499(9) 1 d D U P B 2
F15' F -0.0138(13) 1.0655(9) 0.7618(6) 0.061(4) Uani 0.499(9) 1 d D U P B 2
C8' C -0.1624(7) 1.1900(6) 0.8553(4) 0.052(3) Uani 0.499(9) 1 d D U P B 2
F16' F -0.2423(11) 1.1928(14) 0.8863(8) 0.074(5) Uani 0.499(9) 1 d D U P B 2
F17' F -0.1401(11) 1.2512(9) 0.8780(5) 0.065(3) Uani 0.499(9) 1 d D U P B 2
F18' F -0.1776(10) 1.2198(10) 0.7993(5) 0.076(4) Uani 0.499(9) 1 d D U P B 2
C9 C -0.2364(3) 0.8880(3) 0.92585(19) 0.0347(10) Uani 1 1 d D . . . .
C10 C -0.3268(3) 0.9784(3) 0.9403(2) 0.0422(11) Uani 1 1 d D . . . .
C11 C -0.2645(3) 0.8086(3) 0.9193(2) 0.0477(12) Uani 1 1 d D . . . .
C13 C -0.1881(3) 0.9621(3) 0.71336(18) 0.0299(9) Uani 1 1 d D . . . .
C14 C -0.2708(3) 0.9343(3) 0.7280(2) 0.0461(12) Uani 1 1 d D . . . .
C15 C -0.2268(3) 1.0692(3) 0.7066(2) 0.0414(11) Uani 1 1 d D . . . .
C16 C -0.1325(4) 0.9191(4) 0.6533(2) 0.0480(12) Uani 1 1 d D . . . .
C17 C 0.2002(3) 0.4161(3) 0.69435(18) 0.0320(9) Uani 1 1 d . . . . .
H17 H 0.141187 0.413753 0.703777 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2017(3) 0.4975(3) 0.66238(18) 0.0310(9) Uani 1 1 d . . . . .
C19 C 0.2855(3) 0.5081(3) 0.64990(18) 0.0330(10) Uani 1 1 d . . . . .
H19 H 0.343357 0.459518 0.660876 0.040 Uiso 1 1 calc R U . . .
C20 C 0.2831(3) 0.5889(3) 0.6218(2) 0.0396(11) Uani 1 1 d . . . . .
H20 H 0.340048 0.595756 0.613171 0.048 Uiso 1 1 calc R U . . .
C21 C 0.1997(3) 0.6610(3) 0.60558(19) 0.0369(10) Uani 1 1 d . . . . .
C22 C 0.1174(3) 0.6492(3) 0.6167(2) 0.0406(11) Uani 1 1 d . . . . .
H22 H 0.060044 0.697366 0.604671 0.049 Uiso 1 1 calc R U . . .
C23 C 0.1178(3) 0.5686(3) 0.6450(2) 0.0365(10) Uani 1 1 d . . . . .
H23 H 0.060940 0.561629 0.652720 0.044 Uiso 1 1 calc R U . . .
C24 C 0.1982(4) 0.7509(3) 0.5771(3) 0.0558(14) Uani 1 1 d . . . . .
H24A H 0.231513 0.772927 0.600628 0.084 Uiso 1 1 calc R U . . .
H24B H 0.132860 0.797763 0.575844 0.084 Uiso 1 1 calc R U . . .
H24C H 0.229373 0.740507 0.536378 0.084 Uiso 1 1 calc R U . . .
C25 C 0.1315(3) 0.2900(3) 0.84709(19) 0.0307(9) Uani 1 1 d . . . . .
H25 H 0.139370 0.227412 0.848660 0.037 Uiso 1 1 calc R U . . .
C26 C 0.0567(3) 0.3531(3) 0.88549(18) 0.0288(9) Uani 1 1 d . . . . .
C27 C 0.0425(3) 0.4444(3) 0.88850(19) 0.0347(10) Uani 1 1 d . . . . .
H27 H 0.083766 0.466531 0.865481 0.042 Uiso 1 1 calc R U . . .
C28 C -0.0319(3) 0.5027(3) 0.9251(2) 0.0429(11) Uani 1 1 d . . . . .
H28 H -0.041516 0.565241 0.927319 0.051 Uiso 1 1 calc R U . . .
C29 C -0.0942(3) 0.4716(3) 0.9594(2) 0.0405(11) Uani 1 1 d . . . . .
C30 C -0.0774(3) 0.3793(3) 0.9555(2) 0.0391(11) Uani 1 1 d . . . . .
H30 H -0.118385 0.356390 0.978174 0.047 Uiso 1 1 calc R U . . .
C31 C -0.0028(3) 0.3211(3) 0.9195(2) 0.0360(10) Uani 1 1 d . . . . .
H31 H 0.008266 0.258007 0.917963 0.043 Uiso 1 1 calc R U . . .
C32 C -0.1761(4) 0.5357(4) 0.9976(3) 0.0582(14) Uani 1 1 d . . . . .
H32A H -0.227740 0.573144 0.972914 0.087 Uiso 1 1 calc R U . . .
H32B H -0.157851 0.576907 1.016514 0.087 Uiso 1 1 calc R U . . .
H32C H -0.196865 0.499282 1.028467 0.087 Uiso 1 1 calc R U . . .
C33 C 0.2055(3) 0.1458(3) 0.70595(19) 0.0327(9) Uani 1 1 d . . . . .
H33 H 0.247955 0.090246 0.725032 0.039 Uiso 1 1 calc R U . . .
C34 C 0.1449(3) 0.1378(3) 0.66722(18) 0.0301(9) Uani 1 1 d . . . . .
C35 C 0.0840(3) 0.2153(3) 0.6344(2) 0.0363(10) Uani 1 1 d . . . . .
H35 H 0.081681 0.275115 0.637430 0.044 Uiso 1 1 calc R U . . .
C36 C 0.0277(3) 0.2035(3) 0.5976(2) 0.0419(11) Uani 1 1 d . . . . .
H36 H -0.013885 0.255606 0.575370 0.050 Uiso 1 1 calc R U . . .
C37 C 0.0312(3) 0.1157(3) 0.5928(2) 0.0401(11) Uani 1 1 d . . . . .
C38 C 0.0901(3) 0.0408(3) 0.6257(2) 0.0416(11) Uani 1 1 d . . . . .
H38 H 0.091729 -0.018777 0.622812 0.050 Uiso 1 1 calc R U . . .
C39 C 0.1470(3) 0.0507(3) 0.6628(2) 0.0384(10) Uani 1 1 d . . . . .
H39 H 0.187644 -0.001782 0.685321 0.046 Uiso 1 1 calc R U . . .
C40 C -0.0303(4) 0.1054(4) 0.5509(2) 0.0551(14) Uani 1 1 d . . . . .
H40A H -0.020095 0.040226 0.552338 0.083 Uiso 1 1 calc R U . . .
H40B H -0.014102 0.124452 0.510101 0.083 Uiso 1 1 calc R U . . .
H40C H -0.096622 0.144883 0.563272 0.083 Uiso 1 1 calc R U . . .
C41 C 0.3780(3) 0.0609(3) 0.82307(19) 0.0330(10) Uani 1 1 d . . . . .
H41 H 0.437256 0.062245 0.812373 0.040 Uiso 1 1 calc R U . . .
C42 C 0.3760(3) -0.0167(3) 0.85773(19) 0.0323(9) Uani 1 1 d . . . . .
C43 C 0.2911(3) -0.0243(3) 0.8756(2) 0.0396(11) Uani 1 1 d . . . . .
H43 H 0.232928 0.023464 0.864374 0.047 Uiso 1 1 calc R U . . .
C44 C 0.2933(4) -0.1015(3) 0.9094(2) 0.0473(12) Uani 1 1 d . . . . .
H44 H 0.235987 -0.106426 0.921566 0.057 Uiso 1 1 calc R U . . .
C45 C 0.3776(4) -0.1728(3) 0.9263(2) 0.0513(13) Uani 1 1 d . . . . .
C46 C 0.4606(4) -0.1647(3) 0.9079(2) 0.0492(13) Uani 1 1 d . . . . .
H46 H 0.518657 -0.213126 0.918760 0.059 Uiso 1 1 calc R U . . .
C47 C 0.4607(3) -0.0881(3) 0.8742(2) 0.0408(11) Uani 1 1 d . . . . .
H47 H 0.518310 -0.083814 0.862224 0.049 Uiso 1 1 calc R U . . .
C48 C 0.3780(5) -0.2555(4) 0.9635(3) 0.0768(19) Uani 1 1 d . . . . .
H48A H 0.379542 -0.246805 1.005573 0.115 Uiso 1 1 calc R U . . .
H48B H 0.433665 -0.311526 0.950544 0.115 Uiso 1 1 calc R U . . .
H48C H 0.320985 -0.262658 0.958847 0.115 Uiso 1 1 calc R U . . .
C49 C 0.4421(3) 0.1916(3) 0.66746(19) 0.0315(9) Uani 1 1 d . . . . .
H49 H 0.444162 0.247912 0.675147 0.038 Uiso 1 1 calc R U . . .
C50 C 0.5030(3) 0.1396(3) 0.61882(17) 0.0259(8) Uani 1 1 d . . . . .
C51 C 0.5092(3) 0.0528(3) 0.60577(18) 0.0309(9) Uani 1 1 d . . . . .
H51 H 0.471674 0.026944 0.629605 0.037 Uiso 1 1 calc R U . . .
C52 C 0.5689(3) 0.0058(3) 0.5590(2) 0.0351(10) Uani 1 1 d . . . . .
H52 H 0.572777 -0.052752 0.550309 0.042 Uiso 1 1 calc R U . . .
C53 C 0.6245(3) 0.0433(3) 0.52362(19) 0.0339(10) Uani 1 1 d . . . . .
C54 C 0.6167(3) 0.1290(3) 0.5357(2) 0.0352(10) Uani 1 1 d . . . . .
H54 H 0.652775 0.155475 0.510882 0.042 Uiso 1 1 calc R U . . .
C55 C 0.5577(3) 0.1773(3) 0.58304(19) 0.0326(9) Uani 1 1 d . . . . .
H55 H 0.554184 0.235808 0.591309 0.039 Uiso 1 1 calc R U . . .
C56 C 0.6925(4) -0.0109(4) 0.4733(2) 0.0508(13) Uani 1 1 d . . . . .
H56A H 0.718572 0.028464 0.449436 0.076 Uiso 1 1 calc R U . . .
H56B H 0.659396 -0.030391 0.447925 0.076 Uiso 1 1 calc R U . . .
H56C H 0.743678 -0.066060 0.489807 0.076 Uiso 1 1 calc R U . . .
C57 C 0.4074(3) 0.2906(3) 0.83647(18) 0.0284(9) Uani 1 1 d . . . . .
C58 C 0.3631(3) 0.3981(3) 0.8276(2) 0.0368(10) Uani 1 1 d . . . . .
C59 C 0.3801(3) 0.2620(3) 0.90110(19) 0.0346(10) Uani 1 1 d . . . . .
C61 C 0.5072(3) 0.7418(3) 0.6927(2) 0.0357(10) Uani 1 1 d . . . . .
C62 C 0.5557(4) 0.7967(3) 0.7162(2) 0.0466(12) Uani 1 1 d . . . . .
C63 C 0.4535(4) 0.7986(4) 0.6395(3) 0.0555(14) Uani 1 1 d . . . . .
C64 C 0.4377(4) 0.7289(4) 0.7443(3) 0.0580(15) Uani 1 1 d . . . . .
C65 C 0.6451(3) 0.4309(3) 0.6182(2) 0.0343(10) Uani 1 1 d . . . . .
C67 C 0.5746(4) 0.4270(4) 0.6711(2) 0.0493(13) Uani 1 1 d . . . . .
C68 C 0.7238(4) 0.3330(3) 0.6064(3) 0.0529(14) Uani 1 1 d . . . . .
C69 C 0.8245(3) 0.5255(3) 0.7321(2) 0.0350(10) Uani 1 1 d . . . . .
C70 C 0.7721(4) 0.4960(4) 0.7855(2) 0.0511(13) Uani 1 1 d . . . . .
C71 C 0.9084(4) 0.4371(3) 0.7061(3) 0.0480(13) Uani 1 1 d . . . . .
C73 C 0.7598(3) 0.6516(3) 0.53081(18) 0.0310(9) Uani 1 1 d . . . . .
C74 C 0.8331(3) 0.5536(3) 0.5110(2) 0.0407(11) Uani 1 1 d . . . . .
C75 C 0.8113(3) 0.7079(4) 0.5470(2) 0.0430(11) Uani 1 1 d . . . . .
C76 C 0.6997(3) 0.7037(3) 0.4783(2) 0.0372(10) Uani 1 1 d . . . . .
Al2 Al -0.10879(8) 0.92735(8) 0.82988(5) 0.0239(3) Uani 1 1 d . . . . .
Al1 Al 0.29325(8) 0.24061(8) 0.76084(5) 0.0277(3) Uani 1 1 d . . . . .
Al3 Al 0.68220(8) 0.58936(8) 0.64361(5) 0.0224(3) Uani 1 1 d . . . . .
F19 F -0.39335(19) 0.99079(19) 0.90558(13) 0.0513(7) Uani 1 1 d . . . . .
F20 F -0.3103(2) 1.0531(2) 0.93086(17) 0.0663(9) Uani 1 1 d . . . . .
F21 F -0.3645(2) 0.9776(2) 0.99622(14) 0.0621(8) Uani 1 1 d . . . . .
F22 F -0.3018(2) 0.8170(2) 0.86945(14) 0.0574(8) Uani 1 1 d . . . . .
F23 F -0.3259(2) 0.8031(2) 0.96454(14) 0.0570(8) Uani 1 1 d . . . . .
F24 F -0.1891(3) 0.7266(2) 0.9205(2) 0.0899(13) Uani 1 1 d . . . . .
C12 C -0.1730(4) 0.8622(4) 0.9766(2) 0.0610(15) Uani 1 1 d D U . . .
F25 F -0.1662(3) 0.9394(3) 0.99151(16) 0.0693(14) Uani 0.883(8) 1 d D U P C 9
F26 F -0.2049(4) 0.8293(4) 1.0260(2) 0.0600(14) Uani 0.883(8) 1 d D U P C 9
F27 F -0.0860(2) 0.8026(4) 0.95998(17) 0.0757(17) Uani 0.883(8) 1 d D U P C 9
F25' F -0.101(2) 0.871(3) 0.9759(14) 0.072(7) Uani 0.117(8) 1 d D U P C 10
F26' F -0.198(4) 0.852(3) 1.0355(14) 0.077(12) Uani 0.117(8) 1 d D U P C 10
F27' F -0.128(2) 0.7601(17) 0.9726(16) 0.089(9) Uani 0.117(8) 1 d D U P C 10
F28 F -0.3146(2) 0.9428(2) 0.67983(15) 0.0628(9) Uani 1 1 d . . . . .
F29 F -0.3327(2) 0.9865(2) 0.77044(14) 0.0571(8) Uani 1 1 d . . . . .
F30 F -0.2388(2) 0.8453(2) 0.74785(14) 0.0594(8) Uani 1 1 d . . . . .
F31 F -0.1605(2) 1.0942(2) 0.68040(14) 0.0568(8) Uani 1 1 d . . . . .
F32 F -0.3016(2) 1.10731(19) 0.67448(14) 0.0585(8) Uani 1 1 d . . . . .
F33 F -0.25610(18) 1.10630(17) 0.75941(12) 0.0454(7) Uani 1 1 d . . . . .
F34 F -0.1789(2) 0.9663(2) 0.60604(13) 0.0640(9) Uani 1 1 d . . . . .
F35 F -0.1173(2) 0.8302(2) 0.65295(14) 0.0581(8) Uani 1 1 d . . . . .
F36 F -0.0495(2) 0.9223(2) 0.64519(13) 0.0595(8) Uani 1 1 d . . . . .
F37 F 0.3769(2) 0.43879(19) 0.87054(13) 0.0601(8) Uani 1 1 d . . . . .
F38 F 0.3975(2) 0.42484(18) 0.77634(13) 0.0512(7) Uani 1 1 d . . . . .
F39 F 0.27081(19) 0.43253(19) 0.82358(17) 0.0622(9) Uani 1 1 d . . . . .
F40 F 0.28710(19) 0.3053(2) 0.91443(12) 0.0558(8) Uani 1 1 d . . . . .
F41 F 0.4037(2) 0.17171(18) 0.90746(12) 0.0526(7) Uani 1 1 d . . . . .
F42 F 0.4194(2) 0.2826(2) 0.94177(12) 0.0560(8) Uani 1 1 d . . . . .
C60 C 0.5160(3) 0.2508(3) 0.8257(2) 0.0361(10) Uani 1 1 d D U . . .
F43 F 0.5435(3) 0.2542(4) 0.7670(2) 0.0419(13) Uani 0.834(14) 1 d D U P D 3
F44 F 0.5567(3) 0.1631(3) 0.8445(3) 0.0470(13) Uani 0.834(14) 1 d D U P D 3
F45 F 0.5497(3) 0.2993(4) 0.8520(3) 0.0526(16) Uani 0.834(14) 1 d D U P D 3
F43' F 0.5457(18) 0.2885(19) 0.7809(11) 0.050(6) Uani 0.166(14) 1 d D U P D 4
F44' F 0.547(2) 0.1573(14) 0.8178(14) 0.058(7) Uani 0.166(14) 1 d D U P D 4
F45' F 0.5566(12) 0.251(2) 0.8764(10) 0.050(6) Uani 0.166(14) 1 d D U P D 4
F46 F 0.6319(2) 0.7869(2) 0.68099(14) 0.0555(8) Uani 1 1 d . . . . .
F47 F 0.4990(2) 0.88739(19) 0.71993(14) 0.0593(8) Uani 1 1 d . . . . .
F48 F 0.5826(2) 0.7639(2) 0.77070(14) 0.0588(8) Uani 1 1 d . . . . .
F49 F 0.5059(2) 0.8307(2) 0.60150(14) 0.0637(9) Uani 1 1 d . . . . .
F50 F 0.3730(2) 0.8721(3) 0.65615(18) 0.0832(11) Uani 1 1 d . . . . .
F51 F 0.4306(2) 0.7471(2) 0.60824(16) 0.0719(10) Uani 1 1 d . . . . .
F52 F 0.3840(2) 0.8081(3) 0.77136(16) 0.0751(10) Uani 1 1 d . . . . .
F53 F 0.3809(2) 0.7018(3) 0.72090(18) 0.0817(11) Uani 1 1 d . . . . .
F54 F 0.4818(3) 0.6646(3) 0.78378(16) 0.0769(10) Uani 1 1 d . . . . .
C66 C 0.5905(3) 0.4713(3) 0.5621(2) 0.0406(11) Uani 1 1 d D U . . .
F55 F 0.6485(2) 0.4544(3) 0.51240(14) 0.0547(10) Uani 0.907(6) 1 d D U P E 5
F56 F 0.5417(2) 0.5640(2) 0.56385(14) 0.0480(10) Uani 0.907(6) 1 d D U P E 5
F57 F 0.5293(3) 0.4365(3) 0.55667(15) 0.0470(10) Uani 0.907(6) 1 d D U P E 5
F55' F 0.627(2) 0.514(2) 0.5250(11) 0.047(7) Uani 0.093(6) 1 d D U P E 6
F56' F 0.5073(18) 0.525(2) 0.5902(16) 0.064(8) Uani 0.093(6) 1 d D U P E 6
F57' F 0.585(2) 0.399(2) 0.5378(13) 0.048(7) Uani 0.093(6) 1 d D U P E 6
F58 F 0.4949(2) 0.5064(2) 0.67354(14) 0.0597(8) Uani 1 1 d . . . . .
F59 F 0.5482(2) 0.3589(2) 0.66604(13) 0.0579(8) Uani 1 1 d . . . . .
F60 F 0.6098(3) 0.4141(3) 0.72257(14) 0.0748(11) Uani 1 1 d . . . . .
F61 F 0.7937(2) 0.3374(2) 0.5696(2) 0.0774(11) Uani 1 1 d . . . . .
F62 F 0.6946(2) 0.2787(2) 0.58129(16) 0.0642(9) Uani 1 1 d . . . . .
F63 F 0.7566(3) 0.2892(2) 0.6571(2) 0.0881(13) Uani 1 1 d . . . . .
F64 F 0.6888(2) 0.5633(2) 0.79894(15) 0.0683(9) Uani 1 1 d . . . . .
F65 F 0.7604(3) 0.4215(2) 0.77287(15) 0.0676(9) Uani 1 1 d . . . . .
F66 F 0.8193(3) 0.4711(2) 0.83382(14) 0.0697(9) Uani 1 1 d . . . . .
F67 F 0.8799(2) 0.39143(19) 0.67466(16) 0.0616(9) Uani 1 1 d . . . . .
F68 F 0.9593(2) 0.3787(2) 0.74823(16) 0.0653(9) Uani 1 1 d . . . . .
F69 F 0.9689(2) 0.4603(2) 0.66829(15) 0.0581(8) Uani 1 1 d . . . . .
C72 C 0.8643(4) 0.5898(3) 0.7525(2) 0.0432(12) Uani 1 1 d D U . . .
F70 F 0.9435(2) 0.5424(2) 0.77903(16) 0.0556(11) Uani 0.914(5) 1 d D U P F 7
F71 F 0.8857(2) 0.6383(2) 0.70663(13) 0.0435(9) Uani 0.914(5) 1 d D U P F 7
F72 F 0.8010(2) 0.6510(2) 0.78933(16) 0.0526(10) Uani 0.914(5) 1 d D U P F 7
F70' F 0.881(2) 0.570(2) 0.8131(11) 0.054(7) Uani 0.086(5) 1 d D U P F 8
F71' F 0.938(2) 0.581(3) 0.7191(15) 0.076(9) Uani 0.086(5) 1 d D U P F 8
F72' F 0.792(2) 0.6794(18) 0.7501(16) 0.064(8) Uani 0.086(5) 1 d D U P F 8
F73 F 0.7932(2) 0.51213(18) 0.48417(12) 0.0486(7) Uani 1 1 d . . . . .
F74 F 0.8706(2) 0.49871(19) 0.55820(13) 0.0524(7) Uani 1 1 d . . . . .
F75 F 0.9035(2) 0.5580(2) 0.47289(13) 0.0574(8) Uani 1 1 d . . . . .
F76 F 0.7523(2) 0.7814(2) 0.57739(12) 0.0525(7) Uani 1 1 d . . . . .
F77 F 0.8806(2) 0.6553(2) 0.58039(14) 0.0603(8) Uani 1 1 d . . . . .
F78 F 0.8491(2) 0.7394(2) 0.49879(13) 0.0584(8) Uani 1 1 d . . . . .
F79 F 0.6395(2) 0.66940(19) 0.47099(12) 0.0486(7) Uani 1 1 d . . . . .
F80 F 0.7516(2) 0.6973(2) 0.42562(11) 0.0536(7) Uani 1 1 d . . . . .
F81 F 0.6499(2) 0.79314(17) 0.48814(12) 0.0489(7) Uani 1 1 d . . . . .
O7 O 0.00528(19) 0.84607(18) 0.83860(12) 0.0301(6) Uani 1 1 d D . . . .
O8 O -0.1202(2) 1.03179(19) 0.85056(14) 0.0355(7) Uani 1 1 d D . . . .
O10 O -0.1922(2) 0.9001(2) 0.87228(14) 0.0411(7) Uani 1 1 d D . . . .
O9 O -0.1270(2) 0.92866(19) 0.75593(12) 0.0327(7) Uani 1 1 d D . . . .
O6 O 0.27137(19) 0.34862(18) 0.71040(12) 0.0295(6) Uani 1 1 d . . . . .
O5 O 0.18657(19) 0.31068(19) 0.81206(13) 0.0305(6) Uani 1 1 d . . . . .
O4 O 0.20654(19) 0.22008(19) 0.71639(12) 0.0295(6) Uani 1 1 d . . . . .
O3 O 0.30614(19) 0.12831(19) 0.80548(12) 0.0310(6) Uani 1 1 d . . . . .
O2 O 0.38648(19) 0.16769(19) 0.70034(12) 0.0297(6) Uani 1 1 d . . . . .
O1 O 0.37906(19) 0.25256(19) 0.79626(12) 0.0308(6) Uani 1 1 d . . . . .
O11 O 0.57065(19) 0.65691(19) 0.67618(13) 0.0320(6) Uani 1 1 d . . . . .
O12 O 0.6872(2) 0.48329(19) 0.63136(14) 0.0334(7) Uani 1 1 d . . . . .
O13 O 0.7682(2) 0.57292(19) 0.68835(13) 0.0340(7) Uani 1 1 d . . . . .
O14 O 0.6999(2) 0.6453(2) 0.57734(12) 0.0326(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O7 1.348(5) . ?
C1 C4 1.514(12) . ?
C1 C2 1.520(10) . ?
C1 C3' 1.523(10) . ?
C1 C4' 1.548(11) . ?
C1 C2' 1.577(10) . ?
C1 C3 1.616(9) . ?
C5 O8 1.344(5) . ?
C5 C6' 1.529(9) . ?
C5 C8' 1.535(9) . ?
C5 C7 1.539(10) . ?
C5 C6 1.559(10) . ?
C5 C7' 1.565(10) . ?
C5 C8 1.569(9) . ?
C2 F3 1.304(14) . ?
C2 F1 1.335(18) . ?
C2 F2 1.386(16) . ?
C3 F6 1.308(11) . ?
C3 F4 1.311(17) . ?
C3 F5 1.315(17) . ?
C4 F9 1.315(13) . ?
C4 F7 1.321(16) . ?
C4 F8 1.324(18) . ?
C6 F12 1.323(16) . ?
C6 F10 1.330(14) . ?
C6 F11 1.334(16) . ?
C7 F14 1.287(17) . ?
C7 F15 1.302(16) . ?
C7 F13 1.327(14) . ?
C8 F18 1.321(14) . ?
C8 F16 1.340(16) . ?
C8 F17 1.344(14) . ?
C2' F3' 1.333(11) . ?
C2' F2' 1.339(16) . ?
C2' F1' 1.343(16) . ?
C3' F5' 1.340(15) . ?
C3' F6' 1.341(15) . ?
C3' F4' 1.375(13) . ?
C4' F9' 1.324(14) . ?
C4' F8' 1.348(15) . ?
C4' F7' 1.350(12) . ?
C6' F11' 1.329(13) . ?
C6' F12' 1.338(14) . ?
C6' F10' 1.342(14) . ?
C7' F15' 1.305(14) . ?
C7' F14' 1.338(14) . ?
C7' F13' 1.343(14) . ?
C8' F18' 1.320(13) . ?
C8' F17' 1.341(13) . ?
C8' F16' 1.352(15) . ?
C9 O10 1.359(5) . ?
C9 C12 1.530(6) . ?
C9 C11 1.544(6) . ?
C9 C10 1.552(6) . ?
C10 F20 1.322(6) . ?
C10 F21 1.328(6) . ?
C10 F19 1.330(5) . ?
C11 F22 1.309(6) . ?
C11 F24 1.334(6) . ?
C11 F23 1.342(6) . ?
C13 O9 1.355(4) . ?
C13 C15 1.544(6) . ?
C13 C14 1.549(6) . ?
C13 C16 1.562(6) . ?
C14 F28 1.331(5) . ?
C14 F29 1.334(6) . ?
C14 F30 1.335(6) . ?
C15 F33 1.324(5) . ?
C15 F31 1.333(6) . ?
C15 F32 1.344(5) . ?
C16 F36 1.329(6) . ?
C16 F35 1.335(6) . ?
C16 F34 1.344(6) . ?
C17 O6 1.236(5) . ?
C17 C18 1.431(6) . ?
C17 H17 0.9500 . ?
C18 C23 1.392(6) . ?
C18 C19 1.402(6) . ?
C19 C20 1.369(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(7) . ?
C21 C24 1.506(7) . ?
C22 C23 1.377(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O5 1.233(5) . ?
C25 C26 1.429(6) . ?
C25 H25 0.9500 . ?
C26 C31 1.378(6) . ?
C26 C27 1.383(6) . ?
C27 C28 1.373(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.405(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(7) . ?
C29 C32 1.485(7) . ?
C30 C31 1.367(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O4 1.242(5) . ?
C33 C34 1.435(6) . ?
C33 H33 0.9500 . ?
C34 C39 1.393(6) . ?
C34 C35 1.404(6) . ?
C35 C36 1.378(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.397(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.370(7) . ?
C37 C40 1.513(6) . ?
C38 C39 1.377(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O3 1.254(5) . ?
C41 C42 1.409(6) . ?
C41 H41 0.9500 . ?
C42 C47 1.395(6) . ?
C42 C43 1.410(6) . ?
C43 C44 1.373(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(8) . ?
C45 C48 1.492(7) . ?
C46 C47 1.375(7) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 O2 1.243(5) . ?
C49 C50 1.428(6) . ?
C49 H49 0.9500 . ?
C50 C55 1.395(6) . ?
C50 C51 1.408(6) . ?
C51 C52 1.363(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.400(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.375(6) . ?
C53 C56 1.507(6) . ?
C54 C55 1.375(6) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 O1 1.363(5) . ?
C57 C58 1.547(6) . ?
C57 C60 1.548(6) . ?
C57 C59 1.550(6) . ?
C58 F37 1.312(5) . ?
C58 F38 1.328(5) . ?
C58 F39 1.332(5) . ?
C59 F42 1.316(5) . ?
C59 F41 1.320(5) . ?
C59 F40 1.334(5) . ?
C61 O11 1.342(5) . ?
C61 C63 1.537(7) . ?
C61 C64 1.560(7) . ?
C61 C62 1.563(7) . ?
C62 F46 1.316(6) . ?
C62 F48 1.335(6) . ?
C62 F47 1.335(6) . ?
C63 F51 1.327(6) . ?
C63 F49 1.337(7) . ?
C63 F50 1.344(6) . ?
C64 F54 1.300(7) . ?
C64 F52 1.335(6) . ?
C64 F53 1.340(6) . ?
C65 O12 1.354(5) . ?
C65 C68 1.538(7) . ?
C65 C67 1.544(7) . ?
C65 C66 1.550(6) . ?
C67 F60 1.313(6) . ?
C67 F58 1.343(6) . ?
C67 F59 1.347(5) . ?
C68 F61 1.321(7) . ?
C68 F63 1.321(7) . ?
C68 F62 1.346(5) . ?
C69 O13 1.353(5) . ?
C69 C70 1.529(7) . ?
C69 C72 1.554(6) . ?
C69 C71 1.559(7) . ?
C70 F64 1.310(6) . ?
C70 F66 1.332(6) . ?
C70 F65 1.347(6) . ?
C71 F67 1.312(5) . ?
C71 F68 1.337(6) . ?
C71 F69 1.351(6) . ?
C73 O14 1.350(5) . ?
C73 C75 1.551(6) . ?
C73 C76 1.553(6) . ?
C73 C74 1.555(6) . ?
C74 F73 1.327(5) . ?
C74 F74 1.333(5) . ?
C74 F75 1.343(5) . ?
C75 F77 1.326(6) . ?
C75 F76 1.327(6) . ?
C75 F78 1.336(5) . ?
C76 F81 1.323(5) . ?
C76 F79 1.327(5) . ?
C76 F80 1.342(5) . ?
Al2 O8 1.707(3) . ?
Al2 O10 1.718(3) . ?
Al2 O7 1.727(3) . ?
Al2 O9 1.730(3) . ?
Al1 O1 1.754(3) . ?
Al1 O5 1.885(3) . ?
Al1 O6 1.892(3) . ?
Al1 O3 1.910(3) . ?
Al1 O2 1.925(3) . ?
Al1 O4 1.959(3) . ?
Al3 O12 1.713(3) . ?
Al3 O13 1.716(3) . ?
Al3 O14 1.720(3) . ?
Al3 O11 1.729(3) . ?
C12 F25' 1.21(2) . ?
C12 F27 1.319(7) . ?
C12 F26 1.320(7) . ?
C12 F26' 1.35(3) . ?
C12 F25 1.364(7) . ?
C12 F27' 1.47(2) . ?
C60 F43' 1.269(19) . ?
C60 F44 1.312(6) . ?
C60 F45 1.335(6) . ?
C60 F43 1.345(6) . ?
C60 F44' 1.376(19) . ?
C60 F45' 1.389(17) . ?
C66 F55' 1.28(2) . ?
C66 F55 1.325(6) . ?
C66 F56' 1.33(2) . ?
C66 F57 1.337(5) . ?
C66 F56 1.340(6) . ?
C66 F57' 1.36(2) . ?
C72 F71' 1.27(2) . ?
C72 F72 1.322(6) . ?
C72 F71 1.328(6) . ?
C72 F70 1.336(5) . ?
C72 F72' 1.39(2) . ?
C72 F70' 1.41(2) . ?

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
O7 C1 C4 107.9(6) . . ?
O7 C1 C2 109.3(5) . . ?
C4 C1 C2 113.7(7) . . ?
O7 C1 C3' 110.3(5) . . ?
O7 C1 C4' 112.5(5) . . ?
C3' C1 C4' 109.7(6) . . ?
O7 C1 C2' 107.6(5) . . ?
C3' C1 C2' 109.3(6) . . ?
C4' C1 C2' 107.3(6) . . ?
O7 C1 C3 110.3(5) . . ?
C4 C1 C3 108.0(6) . . ?
C2 C1 C3 107.6(6) . . ?
O8 C5 C6' 109.7(5) . . ?
O8 C5 C8' 107.6(5) . . ?
C6' C5 C8' 111.5(5) . . ?
O8 C5 C7 111.6(5) . . ?
O8 C5 C6 110.3(5) . . ?
C7 C5 C6 109.5(6) . . ?
O8 C5 C7' 110.0(5) . . ?
C6' C5 C7' 108.4(6) . . ?
C8' C5 C7' 109.7(6) . . ?
O8 C5 C8 107.9(5) . . ?
C7 C5 C8 109.8(6) . . ?
C6 C5 C8 107.8(5) . . ?
F3 C2 F1 107.3(12) . . ?
F3 C2 F2 109.4(10) . . ?
F1 C2 F2 105.4(14) . . ?
F3 C2 C1 114.2(8) . . ?
F1 C2 C1 112.0(13) . . ?
F2 C2 C1 108.1(11) . . ?
F6 C3 F4 108.6(10) . . ?
F6 C3 F5 108.1(11) . . ?
F4 C3 F5 109.9(14) . . ?
F6 C3 C1 111.7(7) . . ?
F4 C3 C1 110.3(11) . . ?
F5 C3 C1 108.3(15) . . ?
F9 C4 F7 107.3(11) . . ?
F9 C4 F8 107.3(12) . . ?
F7 C4 F8 105.1(13) . . ?
F9 C4 C1 109.8(9) . . ?
F7 C4 C1 112.2(10) . . ?
F8 C4 C1 114.8(15) . . ?
F12 C6 F10 106.3(10) . . ?
F12 C6 F11 109.0(13) . . ?
F10 C6 F11 109.3(11) . . ?
F12 C6 C5 112.3(10) . . ?
F10 C6 C5 110.7(8) . . ?
F11 C6 C5 109.2(12) . . ?
F14 C7 F15 109.9(13) . . ?
F14 C7 F13 104.0(11) . . ?
F15 C7 F13 106.5(10) . . ?
F14 C7 C5 112.4(12) . . ?
F15 C7 C5 113.0(12) . . ?
F13 C7 C5 110.5(9) . . ?
F18 C8 F16 111.1(11) . . ?
F18 C8 F17 107.6(9) . . ?
F16 C8 F17 106.4(10) . . ?
F18 C8 C5 110.8(8) . . ?
F16 C8 C5 108.3(9) . . ?
F17 C8 C5 112.6(8) . . ?
F3' C2' F2' 107.5(12) . . ?
F3' C2' F1' 108.6(11) . . ?
F2' C2' F1' 106.1(13) . . ?
F3' C2' C1 111.8(8) . . ?
F2' C2' C1 113.7(14) . . ?
F1' C2' C1 108.9(12) . . ?
F5' C3' F6' 107.1(13) . . ?
F5' C3' F4' 106.9(10) . . ?
F6' C3' F4' 106.5(11) . . ?
F5' C3' C1 109.4(11) . . ?
F6' C3' C1 116.9(14) . . ?
F4' C3' C1 109.6(8) . . ?
F9' C4' F8' 108.1(12) . . ?
F9' C4' F7' 108.7(9) . . ?
F8' C4' F7' 108.5(10) . . ?
F9' C4' C1 112.5(10) . . ?
F8' C4' C1 111.0(13) . . ?
F7' C4' C1 108.0(8) . . ?
F11' C6' F12' 109.9(11) . . ?
F11' C6' F10' 104.6(10) . . ?
F12' C6' F10' 107.0(11) . . ?
F11' C6' C5 110.8(8) . . ?
F12' C6' C5 111.0(11) . . ?
F10' C6' C5 113.3(10) . . ?
F15' C7' F14' 105.7(11) . . ?
F15' C7' F13' 110.7(12) . . ?
F14' C7' F13' 105.5(10) . . ?
F15' C7' C5 110.8(10) . . ?
F14' C7' C5 111.3(9) . . ?
F13' C7' C5 112.6(10) . . ?
F18' C8' F17' 105.5(10) . . ?
F18' C8' F16' 110.1(12) . . ?
F17' C8' F16' 108.0(11) . . ?
F18' C8' C5 113.2(9) . . ?
F17' C8' C5 111.4(9) . . ?
F16' C8' C5 108.5(11) . . ?
O10 C9 C12 112.2(4) . . ?
O10 C9 C11 106.5(4) . . ?
C12 C9 C11 109.9(4) . . ?
O10 C9 C10 109.8(4) . . ?
C12 C9 C10 109.3(4) . . ?
C11 C9 C10 109.1(3) . . ?
F20 C10 F21 108.0(4) . . ?
F20 C10 F19 106.6(4) . . ?
F21 C10 F19 106.2(4) . . ?
F20 C10 C9 111.6(4) . . ?
F21 C10 C9 113.0(4) . . ?
F19 C10 C9 111.1(4) . . ?
F22 C11 F24 107.6(5) . . ?
F22 C11 F23 107.6(4) . . ?
F24 C11 F23 105.9(4) . . ?
F22 C11 C9 112.9(4) . . ?
F24 C11 C9 110.2(4) . . ?
F23 C11 C9 112.2(4) . . ?
O9 C13 C15 109.7(3) . . ?
O9 C13 C14 111.8(3) . . ?
C15 C13 C14 109.8(4) . . ?
O9 C13 C16 107.5(3) . . ?
C15 C13 C16 109.4(4) . . ?
C14 C13 C16 108.6(3) . . ?
F28 C14 F29 109.3(4) . . ?
F28 C14 F30 106.9(4) . . ?
F29 C14 F30 108.1(4) . . ?
F28 C14 C13 111.6(4) . . ?
F29 C14 C13 110.6(4) . . ?
F30 C14 C13 110.2(4) . . ?
F33 C15 F31 108.3(4) . . ?
F33 C15 F32 106.2(4) . . ?
F31 C15 F32 108.9(4) . . ?
F33 C15 C13 110.7(4) . . ?
F31 C15 C13 110.7(4) . . ?
F32 C15 C13 111.8(3) . . ?
F36 C16 F35 108.1(4) . . ?
F36 C16 F34 106.3(4) . . ?
F35 C16 F34 108.9(4) . . ?
F36 C16 C13 111.2(4) . . ?
F35 C16 C13 110.6(4) . . ?
F34 C16 C13 111.6(4) . . ?
O6 C17 C18 123.8(4) . . ?
O6 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C23 C18 C19 119.5(4) . . ?
C23 C18 C17 119.2(4) . . ?
C19 C18 C17 121.3(4) . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 121.5(4) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C22 118.8(4) . . ?
C20 C21 C24 120.5(4) . . ?
C22 C21 C24 120.7(4) . . ?
C23 C22 C21 120.8(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C18 119.9(4) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 C26 124.8(4) . . ?
O5 C25 H25 117.6 . . ?
C26 C25 H25 117.6 . . ?
C31 C26 C27 120.1(4) . . ?
C31 C26 C25 118.1(4) . . ?
C27 C26 C25 121.8(4) . . ?
C28 C27 C26 119.3(4) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 121.4(4) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 117.8(4) . . ?
C30 C29 C32 121.1(5) . . ?
C28 C29 C32 121.1(5) . . ?
C31 C30 C29 120.7(4) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C26 120.7(4) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C33 C34 124.9(4) . . ?
O4 C33 H33 117.6 . . ?
C34 C33 H33 117.6 . . ?
C39 C34 C35 119.9(4) . . ?
C39 C34 C33 118.6(4) . . ?
C35 C34 C33 121.5(4) . . ?
C36 C35 C34 119.1(4) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C35 C36 C37 120.7(4) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C38 C37 C36 119.6(4) . . ?
C38 C37 C40 121.4(4) . . ?
C36 C37 C40 119.0(5) . . ?
C37 C38 C39 120.8(4) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C34 119.9(4) . . ?
C38 C39 H39 120.1 . . ?
C34 C39 H39 120.1 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 C42 124.0(4) . . ?
O3 C41 H41 118.0 . . ?
C42 C41 H41 118.0 . . ?
C47 C42 C41 118.9(4) . . ?
C47 C42 C43 119.4(4) . . ?
C41 C42 C43 121.7(4) . . ?
C44 C43 C42 119.3(4) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 121.6(5) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C46 C45 C44 118.5(5) . . ?
C46 C45 C48 121.1(5) . . ?
C44 C45 C48 120.5(5) . . ?
C47 C46 C45 121.4(5) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 C42 119.9(5) . . ?
C46 C47 H47 120.0 . . ?
C42 C47 H47 120.0 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O2 C49 C50 124.0(4) . . ?
O2 C49 H49 118.0 . . ?
C50 C49 H49 118.0 . . ?
C55 C50 C51 119.4(4) . . ?
C55 C50 C49 118.2(4) . . ?
C51 C50 C49 122.4(4) . . ?
C52 C51 C50 120.1(4) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 120.4(4) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 119.3(4) . . ?
C54 C53 C56 120.9(4) . . ?
C52 C53 C56 119.8(4) . . ?
C55 C54 C53 121.3(4) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C50 119.5(4) . . ?
C54 C55 H55 120.2 . . ?
C50 C55 H55 120.2 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O1 C57 C58 110.9(3) . . ?
O1 C57 C60 107.0(3) . . ?
C58 C57 C60 109.9(3) . . ?
O1 C57 C59 110.3(3) . . ?
C58 C57 C59 109.9(3) . . ?
C60 C57 C59 108.9(3) . . ?
F37 C58 F38 107.6(4) . . ?
F37 C58 F39 108.5(4) . . ?
F38 C58 F39 104.9(4) . . ?
F37 C58 C57 113.2(4) . . ?
F38 C58 C57 111.2(4) . . ?
F39 C58 C57 111.0(4) . . ?
F42 C59 F41 107.6(4) . . ?
F42 C59 F40 107.1(3) . . ?
F41 C59 F40 106.7(4) . . ?
F42 C59 C57 113.3(4) . . ?
F41 C59 C57 111.5(3) . . ?
F40 C59 C57 110.3(3) . . ?
O11 C61 C63 110.4(4) . . ?
O11 C61 C64 108.0(4) . . ?
C63 C61 C64 110.4(4) . . ?
O11 C61 C62 111.3(4) . . ?
C63 C61 C62 108.3(4) . . ?
C64 C61 C62 108.5(4) . . ?
F46 C62 F48 107.1(4) . . ?
F46 C62 F47 108.7(4) . . ?
F48 C62 F47 107.1(4) . . ?
F46 C62 C61 110.2(4) . . ?
F48 C62 C61 111.0(4) . . ?
F47 C62 C61 112.6(4) . . ?
F51 C63 F49 106.5(5) . . ?
F51 C63 F50 106.7(4) . . ?
F49 C63 F50 107.5(5) . . ?
F51 C63 C61 111.4(4) . . ?
F49 C63 C61 111.5(4) . . ?
F50 C63 C61 112.9(5) . . ?
F54 C64 F52 109.2(5) . . ?
F54 C64 F53 107.4(5) . . ?
F52 C64 F53 108.0(4) . . ?
F54 C64 C61 111.7(4) . . ?
F52 C64 C61 111.9(5) . . ?
F53 C64 C61 108.4(5) . . ?
O12 C65 C68 106.8(3) . . ?
O12 C65 C67 109.9(4) . . ?
C68 C65 C67 110.8(4) . . ?
O12 C65 C66 111.7(3) . . ?
C68 C65 C66 109.5(4) . . ?
C67 C65 C66 108.1(4) . . ?
F60 C67 F58 107.1(5) . . ?
F60 C67 F59 108.8(4) . . ?
F58 C67 F59 105.9(4) . . ?
F60 C67 C65 111.7(4) . . ?
F58 C67 C65 111.6(4) . . ?
F59 C67 C65 111.5(4) . . ?
F61 C68 F63 109.1(4) . . ?
F61 C68 F62 106.5(5) . . ?
F63 C68 F62 106.6(4) . . ?
F61 C68 C65 111.1(4) . . ?
F63 C68 C65 110.3(5) . . ?
F62 C68 C65 113.1(4) . . ?
O13 C69 C70 112.5(4) . . ?
O13 C69 C72 107.6(3) . . ?
C70 C69 C72 109.8(4) . . ?
O13 C69 C71 109.1(4) . . ?
C70 C69 C71 109.1(4) . . ?
C72 C69 C71 108.5(4) . . ?
F64 C70 F66 108.5(5) . . ?
F64 C70 F65 108.1(4) . . ?
F66 C70 F65 106.6(4) . . ?
F64 C70 C69 110.9(4) . . ?
F66 C70 C69 112.3(4) . . ?
F65 C70 C69 110.3(4) . . ?
F67 C71 F68 108.9(4) . . ?
F67 C71 F69 105.8(5) . . ?
F68 C71 F69 106.0(4) . . ?
F67 C71 C69 111.8(4) . . ?
F68 C71 C69 112.9(4) . . ?
F69 C71 C69 111.0(4) . . ?
O14 C73 C75 110.5(3) . . ?
O14 C73 C76 107.0(3) . . ?
C75 C73 C76 109.2(3) . . ?
O14 C73 C74 111.4(3) . . ?
C75 C73 C74 109.9(4) . . ?
C76 C73 C74 108.8(3) . . ?
F73 C74 F74 107.3(4) . . ?
F73 C74 F75 107.6(4) . . ?
F74 C74 F75 108.0(4) . . ?
F73 C74 C73 111.1(4) . . ?
F74 C74 C73 110.7(4) . . ?
F75 C74 C73 111.9(4) . . ?
F77 C75 F76 108.3(4) . . ?
F77 C75 F78 107.4(4) . . ?
F76 C75 F78 107.2(4) . . ?
F77 C75 C73 110.5(4) . . ?
F76 C75 C73 110.8(4) . . ?
F78 C75 C73 112.5(4) . . ?
F81 C76 F79 107.3(4) . . ?
F81 C76 F80 107.7(4) . . ?
F79 C76 F80 106.0(4) . . ?
F81 C76 C73 111.0(3) . . ?
F79 C76 C73 111.4(4) . . ?
F80 C76 C73 113.1(4) . . ?
O8 Al2 O10 108.66(16) . . ?
O8 Al2 O7 107.76(14) . . ?
O10 Al2 O7 113.37(15) . . ?
O8 Al2 O9 113.36(15) . . ?
O10 Al2 O9 106.72(16) . . ?
O7 Al2 O9 107.10(14) . . ?
O1 Al1 O5 98.61(13) . . ?
O1 Al1 O6 92.95(13) . . ?
O5 Al1 O6 89.62(13) . . ?
O1 Al1 O3 94.12(13) . . ?
O5 Al1 O3 90.72(13) . . ?
O6 Al1 O3 172.78(13) . . ?
O1 Al1 O2 91.44(13) . . ?
O5 Al1 O2 169.91(13) . . ?
O6 Al1 O2 88.97(13) . . ?
O3 Al1 O2 89.43(13) . . ?
O1 Al1 O4 174.91(14) . . ?
O5 Al1 O4 86.48(12) . . ?
O6 Al1 O4 87.32(12) . . ?
O3 Al1 O4 85.50(12) . . ?
O2 Al1 O4 83.48(12) . . ?
O12 Al3 O13 109.02(14) . . ?
O12 Al3 O14 110.88(15) . . ?
O13 Al3 O14 108.95(15) . . ?
O12 Al3 O11 107.87(14) . . ?
O13 Al3 O11 112.09(15) . . ?
O14 Al3 O11 108.04(15) . . ?
F27 C12 F26 109.7(5) . . ?
F25' C12 F26' 103(2) . . ?
F27 C12 F25 105.3(5) . . ?
F26 C12 F25 106.6(5) . . ?
F25' C12 F27' 97.0(19) . . ?
F26' C12 F27' 90.0(17) . . ?
F25' C12 C9 126.9(16) . . ?
F27 C12 C9 111.6(5) . . ?
F26 C12 C9 113.5(5) . . ?
F26' C12 C9 127(2) . . ?
F25 C12 C9 109.6(4) . . ?
F27' C12 C9 98.7(14) . . ?
F44 C60 F45 109.0(4) . . ?
F44 C60 F43 106.7(4) . . ?
F45 C60 F43 106.5(4) . . ?
F43' C60 F44' 110.1(13) . . ?
F43' C60 F45' 110.6(12) . . ?
F44' C60 F45' 103.4(11) . . ?
F43' C60 C57 114.3(12) . . ?
F44 C60 C57 111.6(4) . . ?
F45 C60 C57 112.2(4) . . ?
F43 C60 C57 110.6(4) . . ?
F44' C60 C57 105.4(14) . . ?
F45' C60 C57 112.3(8) . . ?
F55' C66 F56' 115.4(15) . . ?
F55 C66 F57 107.1(4) . . ?
F55 C66 F56 107.0(4) . . ?
F57 C66 F56 107.3(4) . . ?
F55' C66 F57' 112.7(15) . . ?
F56' C66 F57' 110.2(14) . . ?
F55' C66 C65 112.6(12) . . ?
F55 C66 C65 111.4(4) . . ?
F56' C66 C65 97.5(16) . . ?
F57 C66 C65 113.1(4) . . ?
F56 C66 C65 110.6(4) . . ?
F57' C66 C65 107.3(14) . . ?
F72 C72 F71 106.8(4) . . ?
F72 C72 F70 109.1(4) . . ?
F71 C72 F70 105.8(4) . . ?
F71' C72 F72' 113.5(17) . . ?
F71' C72 F70' 112.2(17) . . ?
F72' C72 F70' 105.1(15) . . ?
F71' C72 C69 110(2) . . ?
F72 C72 C69 110.4(4) . . ?
F71 C72 C69 111.8(4) . . ?
F70 C72 C69 112.7(4) . . ?
F72' C72 C69 105.9(16) . . ?
F70' C72 C69 110.4(14) . . ?
C1 O7 Al2 147.3(3) . . ?
C5 O8 Al2 152.4(3) . . ?
C9 O10 Al2 151.5(3) . . ?
C13 O9 Al2 147.6(3) . . ?
C17 O6 Al1 134.7(3) . . ?
C25 O5 Al1 133.1(3) . . ?
C33 O4 Al1 129.4(3) . . ?
C41 O3 Al1 130.4(3) . . ?
C49 O2 Al1 126.0(3) . . ?
C57 O1 Al1 153.1(3) . . ?
C61 O11 Al3 147.3(3) . . ?
C65 O12 Al3 150.4(3) . . ?
C69 O13 Al3 151.9(3) . . ?
C73 O14 Al3 148.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 C1 C2 F3 79.1(9) . . . . ?
C4 C1 C2 F3 -160.2(8) . . . . ?
C3 C1 C2 F3 -40.6(10) . . . . ?
O7 C1 C2 F1 -43.1(13) . . . . ?
C4 C1 C2 F1 77.5(13) . . . . ?
C3 C1 C2 F1 -162.9(11) . . . . ?
O7 C1 C2 F2 -158.9(10) . . . . ?
C4 C1 C2 F2 -38.2(13) . . . . ?
C3 C1 C2 F2 81.4(12) . . . . ?
O7 C1 C3 F6 77.1(8) . . . . ?
C4 C1 C3 F6 -40.5(10) . . . . ?
C2 C1 C3 F6 -163.7(8) . . . . ?
O7 C1 C3 F4 -43.7(11) . . . . ?
C4 C1 C3 F4 -161.3(10) . . . . ?
C2 C1 C3 F4 75.5(11) . . . . ?
O7 C1 C3 F5 -163.9(11) . . . . ?
C4 C1 C3 F5 78.4(13) . . . . ?
C2 C1 C3 F5 -44.8(13) . . . . ?
O7 C1 C4 F9 76.9(10) . . . . ?
C2 C1 C4 F9 -44.5(12) . . . . ?
C3 C1 C4 F9 -163.9(8) . . . . ?
O7 C1 C4 F7 -42.3(11) . . . . ?
C2 C1 C4 F7 -163.7(10) . . . . ?
C3 C1 C4 F7 76.9(11) . . . . ?
O7 C1 C4 F8 -162.2(10) . . . . ?
C2 C1 C4 F8 76.4(12) . . . . ?
C3 C1 C4 F8 -43.0(13) . . . . ?
O8 C5 C6 F12 -162.6(10) . . . . ?
C7 C5 C6 F12 74.3(11) . . . . ?
C8 C5 C6 F12 -45.1(12) . . . . ?
O8 C5 C6 F10 78.8(9) . . . . ?
C7 C5 C6 F10 -44.3(10) . . . . ?
C8 C5 C6 F10 -163.7(8) . . . . ?
O8 C5 C6 F11 -41.6(12) . . . . ?
C7 C5 C6 F11 -164.7(11) . . . . ?
C8 C5 C6 F11 76.0(12) . . . . ?
O8 C5 C7 F14 -39.8(12) . . . . ?
C6 C5 C7 F14 82.5(11) . . . . ?
C8 C5 C7 F14 -159.4(11) . . . . ?
O8 C5 C7 F15 -164.9(9) . . . . ?
C6 C5 C7 F15 -42.6(11) . . . . ?
C8 C5 C7 F15 75.5(10) . . . . ?
O8 C5 C7 F13 75.9(9) . . . . ?
C6 C5 C7 F13 -161.8(8) . . . . ?
C8 C5 C7 F13 -43.7(10) . . . . ?
O8 C5 C8 F18 75.2(9) . . . . ?
C7 C5 C8 F18 -163.0(8) . . . . ?
C6 C5 C8 F18 -43.9(10) . . . . ?
O8 C5 C8 F16 -46.9(10) . . . . ?
C7 C5 C8 F16 74.9(10) . . . . ?
C6 C5 C8 F16 -166.0(9) . . . . ?
O8 C5 C8 F17 -164.3(8) . . . . ?
C7 C5 C8 F17 -42.5(10) . . . . ?
C6 C5 C8 F17 76.7(10) . . . . ?
O7 C1 C2' F3' -80.7(8) . . . . ?
C3' C1 C2' F3' 159.5(8) . . . . ?
C4' C1 C2' F3' 40.6(10) . . . . ?
O7 C1 C2' F2' 157.3(11) . . . . ?
C3' C1 C2' F2' 37.5(13) . . . . ?
C4' C1 C2' F2' -81.4(13) . . . . ?
O7 C1 C2' F1' 39.3(12) . . . . ?
C3' C1 C2' F1' -80.5(12) . . . . ?
C4' C1 C2' F1' 160.6(11) . . . . ?
O7 C1 C3' F5' 42.2(12) . . . . ?
C4' C1 C3' F5' -82.3(12) . . . . ?
C2' C1 C3' F5' 160.3(11) . . . . ?
O7 C1 C3' F6' 164.0(11) . . . . ?
C4' C1 C3' F6' 39.6(14) . . . . ?
C2' C1 C3' F6' -77.8(13) . . . . ?
O7 C1 C3' F4' -74.7(7) . . . . ?
C4' C1 C3' F4' 160.8(7) . . . . ?
C2' C1 C3' F4' 43.4(9) . . . . ?
O7 C1 C4' F9' 42.8(11) . . . . ?
C3' C1 C4' F9' 166.0(9) . . . . ?
C2' C1 C4' F9' -75.4(11) . . . . ?
O7 C1 C4' F8' 164.0(9) . . . . ?
C3' C1 C4' F8' -72.8(11) . . . . ?
C2' C1 C4' F8' 45.8(12) . . . . ?
O7 C1 C4' F7' -77.1(8) . . . . ?
C3' C1 C4' F7' 46.1(9) . . . . ?
C2' C1 C4' F7' 164.7(7) . . . . ?
O8 C5 C6' F11' -75.3(8) . . . . ?
C8' C5 C6' F11' 43.8(10) . . . . ?
C7' C5 C6' F11' 164.6(8) . . . . ?
O8 C5 C6' F12' 47.1(12) . . . . ?
C8' C5 C6' F12' 166.2(11) . . . . ?
C7' C5 C6' F12' -73.0(12) . . . . ?
O8 C5 C6' F10' 167.5(8) . . . . ?
C8' C5 C6' F10' -73.4(11) . . . . ?
C7' C5 C6' F10' 47.5(11) . . . . ?
O8 C5 C7' F15' 38.4(10) . . . . ?
C6' C5 C7' F15' 158.3(9) . . . . ?
C8' C5 C7' F15' -79.8(10) . . . . ?
O8 C5 C7' F14' -78.8(9) . . . . ?
C6' C5 C7' F14' 41.1(10) . . . . ?
C8' C5 C7' F14' 163.0(8) . . . . ?
O8 C5 C7' F13' 162.9(9) . . . . ?
C6' C5 C7' F13' -77.2(11) . . . . ?
C8' C5 C7' F13' 44.8(11) . . . . ?
O8 C5 C8' F18' -75.1(10) . . . . ?
C6' C5 C8' F18' 164.6(9) . . . . ?
C7' C5 C8' F18' 44.5(11) . . . . ?
O8 C5 C8' F17' 166.2(8) . . . . ?
C6' C5 C8' F17' 45.9(11) . . . . ?
C7' C5 C8' F17' -74.2(10) . . . . ?
O8 C5 C8' F16' 47.4(10) . . . . ?
C6' C5 C8' F16' -72.9(11) . . . . ?
C7' C5 C8' F16' 167.1(10) . . . . ?
O10 C9 C10 F20 -46.9(5) . . . . ?
C12 C9 C10 F20 76.5(5) . . . . ?
C11 C9 C10 F20 -163.4(4) . . . . ?
O10 C9 C10 F21 -168.8(4) . . . . ?
C12 C9 C10 F21 -45.4(5) . . . . ?
C11 C9 C10 F21 74.8(5) . . . . ?
O10 C9 C10 F19 71.9(5) . . . . ?
C12 C9 C10 F19 -164.6(4) . . . . ?
C11 C9 C10 F19 -44.5(5) . . . . ?
O10 C9 C11 F22 -44.8(5) . . . . ?
C12 C9 C11 F22 -166.5(4) . . . . ?
C10 C9 C11 F22 73.6(5) . . . . ?
O10 C9 C11 F24 75.5(5) . . . . ?
C12 C9 C11 F24 -46.2(6) . . . . ?
C10 C9 C11 F24 -166.0(4) . . . . ?
O10 C9 C11 F23 -166.7(4) . . . . ?
C12 C9 C11 F23 71.6(5) . . . . ?
C10 C9 C11 F23 -48.2(5) . . . . ?
O9 C13 C14 F28 -161.8(4) . . . . ?
C15 C13 C14 F28 76.2(5) . . . . ?
C16 C13 C14 F28 -43.3(5) . . . . ?
O9 C13 C14 F29 76.3(4) . . . . ?
C15 C13 C14 F29 -45.8(5) . . . . ?
C16 C13 C14 F29 -165.3(4) . . . . ?
O9 C13 C14 F30 -43.2(5) . . . . ?
C15 C13 C14 F30 -165.3(4) . . . . ?
C16 C13 C14 F30 75.2(5) . . . . ?
O9 C13 C15 F33 -48.7(5) . . . . ?
C14 C13 C15 F33 74.6(4) . . . . ?
C16 C13 C15 F33 -166.4(4) . . . . ?
O9 C13 C15 F31 71.4(5) . . . . ?
C14 C13 C15 F31 -165.3(4) . . . . ?
C16 C13 C15 F31 -46.2(5) . . . . ?
O9 C13 C15 F32 -166.9(4) . . . . ?
C14 C13 C15 F32 -43.6(5) . . . . ?
C16 C13 C15 F32 75.4(5) . . . . ?
O9 C13 C16 F36 -44.7(5) . . . . ?
C15 C13 C16 F36 74.4(5) . . . . ?
C14 C13 C16 F36 -165.8(4) . . . . ?
O9 C13 C16 F35 75.4(4) . . . . ?
C15 C13 C16 F35 -165.5(4) . . . . ?
C14 C13 C16 F35 -45.7(5) . . . . ?
O9 C13 C16 F34 -163.2(4) . . . . ?
C15 C13 C16 F34 -44.1(5) . . . . ?
C14 C13 C16 F34 75.6(5) . . . . ?
O6 C17 C18 C23 178.4(4) . . . . ?
O6 C17 C18 C19 -3.7(6) . . . . ?
C23 C18 C19 C20 1.1(6) . . . . ?
C17 C18 C19 C20 -176.8(4) . . . . ?
C18 C19 C20 C21 0.4(7) . . . . ?
C19 C20 C21 C22 -1.9(7) . . . . ?
C19 C20 C21 C24 177.3(4) . . . . ?
C20 C21 C22 C23 2.0(7) . . . . ?
C24 C21 C22 C23 -177.2(4) . . . . ?
C21 C22 C23 C18 -0.5(7) . . . . ?
C19 C18 C23 C22 -1.0(6) . . . . ?
C17 C18 C23 C22 177.0(4) . . . . ?
O5 C25 C26 C31 176.0(4) . . . . ?
O5 C25 C26 C27 -3.2(6) . . . . ?
C31 C26 C27 C28 -0.8(6) . . . . ?
C25 C26 C27 C28 178.4(4) . . . . ?
C26 C27 C28 C29 -0.3(7) . . . . ?
C27 C28 C29 C30 0.7(7) . . . . ?
C27 C28 C29 C32 -178.2(5) . . . . ?
C28 C29 C30 C31 0.0(7) . . . . ?
C32 C29 C30 C31 178.9(4) . . . . ?
C29 C30 C31 C26 -1.1(7) . . . . ?
C27 C26 C31 C30 1.4(6) . . . . ?
C25 C26 C31 C30 -177.7(4) . . . . ?
O4 C33 C34 C39 -175.8(4) . . . . ?
O4 C33 C34 C35 3.9(7) . . . . ?
C39 C34 C35 C36 -0.6(6) . . . . ?
C33 C34 C35 C36 179.7(4) . . . . ?
C34 C35 C36 C37 -0.3(7) . . . . ?
C35 C36 C37 C38 1.1(7) . . . . ?
C35 C36 C37 C40 -178.7(4) . . . . ?
C36 C37 C38 C39 -1.0(7) . . . . ?
C40 C37 C38 C39 178.8(4) . . . . ?
C37 C38 C39 C34 0.1(7) . . . . ?
C35 C34 C39 C38 0.7(6) . . . . ?
C33 C34 C39 C38 -179.6(4) . . . . ?
O3 C41 C42 C47 179.4(4) . . . . ?
O3 C41 C42 C43 -0.1(7) . . . . ?
C47 C42 C43 C44 0.6(7) . . . . ?
C41 C42 C43 C44 -180.0(4) . . . . ?
C42 C43 C44 C45 -0.3(7) . . . . ?
C43 C44 C45 C46 -0.3(8) . . . . ?
C43 C44 C45 C48 179.4(5) . . . . ?
C44 C45 C46 C47 0.6(8) . . . . ?
C48 C45 C46 C47 -179.2(5) . . . . ?
C45 C46 C47 C42 -0.3(8) . . . . ?
C41 C42 C47 C46 -179.8(4) . . . . ?
C43 C42 C47 C46 -0.3(7) . . . . ?
O2 C49 C50 C55 176.0(4) . . . . ?
O2 C49 C50 C51 -3.6(6) . . . . ?
C55 C50 C51 C52 0.7(6) . . . . ?
C49 C50 C51 C52 -179.7(4) . . . . ?
C50 C51 C52 C53 0.0(6) . . . . ?
C51 C52 C53 C54 -1.5(7) . . . . ?
C51 C52 C53 C56 178.0(4) . . . . ?
C52 C53 C54 C55 2.2(7) . . . . ?
C56 C53 C54 C55 -177.3(4) . . . . ?
C53 C54 C55 C50 -1.4(6) . . . . ?
C51 C50 C55 C54 -0.1(6) . . . . ?
C49 C50 C55 C54 -179.7(4) . . . . ?
O1 C57 C58 F37 170.6(4) . . . . ?
C60 C57 C58 F37 -71.4(5) . . . . ?
C59 C57 C58 F37 48.4(5) . . . . ?
O1 C57 C58 F38 -68.2(4) . . . . ?
C60 C57 C58 F38 49.9(5) . . . . ?
C59 C57 C58 F38 169.6(3) . . . . ?
O1 C57 C58 F39 48.2(5) . . . . ?
C60 C57 C58 F39 166.3(4) . . . . ?
C59 C57 C58 F39 -73.9(4) . . . . ?
O1 C57 C59 F42 168.9(3) . . . . ?
C58 C57 C59 F42 -68.6(5) . . . . ?
C60 C57 C59 F42 51.8(5) . . . . ?
O1 C57 C59 F41 47.3(5) . . . . ?
C58 C57 C59 F41 169.9(4) . . . . ?
C60 C57 C59 F41 -69.8(4) . . . . ?
O1 C57 C59 F40 -71.1(4) . . . . ?
C58 C57 C59 F40 51.5(4) . . . . ?
C60 C57 C59 F40 171.8(3) . . . . ?
O11 C61 C62 F46 44.0(5) . . . . ?
C63 C61 C62 F46 -77.5(5) . . . . ?
C64 C61 C62 F46 162.6(4) . . . . ?
O11 C61 C62 F48 -74.5(5) . . . . ?
C63 C61 C62 F48 164.0(4) . . . . ?
C64 C61 C62 F48 44.2(5) . . . . ?
O11 C61 C62 F47 165.5(4) . . . . ?
C63 C61 C62 F47 44.0(5) . . . . ?
C64 C61 C62 F47 -75.8(5) . . . . ?
O11 C61 C63 F51 42.4(6) . . . . ?
C64 C61 C63 F51 -77.0(5) . . . . ?
C62 C61 C63 F51 164.4(4) . . . . ?
O11 C61 C63 F49 -76.4(5) . . . . ?
C64 C61 C63 F49 164.2(4) . . . . ?
C62 C61 C63 F49 45.6(5) . . . . ?
O11 C61 C63 F50 162.4(4) . . . . ?
C64 C61 C63 F50 43.1(6) . . . . ?
C62 C61 C63 F50 -75.6(5) . . . . ?
O11 C61 C64 F54 44.7(6) . . . . ?
C63 C61 C64 F54 165.5(4) . . . . ?
C62 C61 C64 F54 -75.9(6) . . . . ?
O11 C61 C64 F52 167.6(4) . . . . ?
C63 C61 C64 F52 -71.7(6) . . . . ?
C62 C61 C64 F52 46.9(6) . . . . ?
O11 C61 C64 F53 -73.5(5) . . . . ?
C63 C61 C64 F53 47.3(6) . . . . ?
C62 C61 C64 F53 165.9(4) . . . . ?
O12 C65 C67 F60 -43.3(6) . . . . ?
C68 C65 C67 F60 74.5(5) . . . . ?
C66 C65 C67 F60 -165.5(4) . . . . ?
O12 C65 C67 F58 76.6(4) . . . . ?
C68 C65 C67 F58 -165.6(4) . . . . ?
C66 C65 C67 F58 -45.6(5) . . . . ?
O12 C65 C67 F59 -165.3(4) . . . . ?
C68 C65 C67 F59 -47.5(5) . . . . ?
C66 C65 C67 F59 72.5(5) . . . . ?
O12 C65 C68 F61 -47.9(5) . . . . ?
C67 C65 C68 F61 -167.6(4) . . . . ?
C66 C65 C68 F61 73.3(5) . . . . ?
O12 C65 C68 F63 73.2(5) . . . . ?
C67 C65 C68 F63 -46.5(5) . . . . ?
C66 C65 C68 F63 -165.7(4) . . . . ?
O12 C65 C68 F62 -167.5(4) . . . . ?
C67 C65 C68 F62 72.8(6) . . . . ?
C66 C65 C68 F62 -46.4(6) . . . . ?
O13 C69 C70 F64 -42.4(5) . . . . ?
C72 C69 C70 F64 77.5(5) . . . . ?
C71 C69 C70 F64 -163.7(4) . . . . ?
O13 C69 C70 F66 -164.0(4) . . . . ?
C72 C69 C70 F66 -44.1(6) . . . . ?
C71 C69 C70 F66 74.7(5) . . . . ?
O13 C69 C70 F65 77.3(5) . . . . ?
C72 C69 C70 F65 -162.8(4) . . . . ?
C71 C69 C70 F65 -44.0(5) . . . . ?
O13 C69 C71 F67 -47.0(6) . . . . ?
C70 C69 C71 F67 76.3(5) . . . . ?
C72 C69 C71 F67 -164.0(4) . . . . ?
O13 C69 C71 F68 -170.2(4) . . . . ?
C70 C69 C71 F68 -46.9(5) . . . . ?
C72 C69 C71 F68 72.8(5) . . . . ?
O13 C69 C71 F69 70.8(4) . . . . ?
C70 C69 C71 F69 -165.8(4) . . . . ?
C72 C69 C71 F69 -46.2(5) . . . . ?
O14 C73 C74 F73 71.5(5) . . . . ?
C75 C73 C74 F73 -165.7(4) . . . . ?
C76 C73 C74 F73 -46.1(5) . . . . ?
O14 C73 C74 F74 -47.6(5) . . . . ?
C75 C73 C74 F74 75.2(4) . . . . ?
C76 C73 C74 F74 -165.2(4) . . . . ?
O14 C73 C74 F75 -168.1(4) . . . . ?
C75 C73 C74 F75 -45.3(5) . . . . ?
C76 C73 C74 F75 74.2(5) . . . . ?
O14 C73 C75 F77 78.5(5) . . . . ?
C76 C73 C75 F77 -164.0(4) . . . . ?
C74 C73 C75 F77 -44.8(5) . . . . ?
O14 C73 C75 F76 -41.5(5) . . . . ?
C76 C73 C75 F76 75.9(4) . . . . ?
C74 C73 C75 F76 -164.8(4) . . . . ?
O14 C73 C75 F78 -161.5(4) . . . . ?
C76 C73 C75 F78 -44.1(5) . . . . ?
C74 C73 C75 F78 75.2(5) . . . . ?
O14 C73 C76 F81 72.4(4) . . . . ?
C75 C73 C76 F81 -47.3(5) . . . . ?
C74 C73 C76 F81 -167.2(4) . . . . ?
O14 C73 C76 F79 -47.1(5) . . . . ?
C75 C73 C76 F79 -166.8(4) . . . . ?
C74 C73 C76 F79 73.3(4) . . . . ?
O14 C73 C76 F80 -166.4(3) . . . . ?
C75 C73 C76 F80 73.9(4) . . . . ?
C74 C73 C76 F80 -46.0(5) . . . . ?
O10 C9 C12 F25' 17(2) . . . . ?
C11 C9 C12 F25' 135(2) . . . . ?
C10 C9 C12 F25' -105(2) . . . . ?
O10 C9 C12 F27 -40.6(7) . . . . ?
C11 C9 C12 F27 77.7(6) . . . . ?
C10 C9 C12 F27 -162.6(5) . . . . ?
O10 C9 C12 F26 -165.3(5) . . . . ?
C11 C9 C12 F26 -47.0(6) . . . . ?
C10 C9 C12 F26 72.7(6) . . . . ?
O10 C9 C12 F26' 175(2) . . . . ?
C11 C9 C12 F26' -67(2) . . . . ?
C10 C9 C12 F26' 53(2) . . . . ?
O10 C9 C12 F25 75.7(5) . . . . ?
C11 C9 C12 F25 -166.0(4) . . . . ?
C10 C9 C12 F25 -46.3(5) . . . . ?
O10 C9 C12 F27' -88.6(16) . . . . ?
C11 C9 C12 F27' 29.7(16) . . . . ?
C10 C9 C12 F27' 149.4(16) . . . . ?
O1 C57 C60 F43' 78.0(17) . . . . ?
C58 C57 C60 F43' -42.5(17) . . . . ?
C59 C57 C60 F43' -162.9(16) . . . . ?
O1 C57 C60 F44 -72.6(5) . . . . ?
C58 C57 C60 F44 166.9(5) . . . . ?
C59 C57 C60 F44 46.5(5) . . . . ?
O1 C57 C60 F45 164.8(5) . . . . ?
C58 C57 C60 F45 44.3(6) . . . . ?
C59 C57 C60 F45 -76.1(5) . . . . ?
O1 C57 C60 F43 46.0(5) . . . . ?
C58 C57 C60 F43 -74.5(5) . . . . ?
C59 C57 C60 F43 165.1(4) . . . . ?
O1 C57 C60 F44' -43.1(14) . . . . ?
C58 C57 C60 F44' -163.5(14) . . . . ?
C59 C57 C60 F44' 76.1(14) . . . . ?
O1 C57 C60 F45' -155.0(15) . . . . ?
C58 C57 C60 F45' 84.6(15) . . . . ?
C59 C57 C60 F45' -35.8(15) . . . . ?
O12 C65 C66 F55' 30.2(17) . . . . ?
C68 C65 C66 F55' -88.0(17) . . . . ?
C67 C65 C66 F55' 151.3(17) . . . . ?
O12 C65 C66 F55 75.4(5) . . . . ?
C68 C65 C66 F55 -42.7(5) . . . . ?
C67 C65 C66 F55 -163.5(4) . . . . ?
O12 C65 C66 F56' -91.3(15) . . . . ?
C68 C65 C66 F56' 150.5(15) . . . . ?
C67 C65 C66 F56' 29.7(15) . . . . ?
O12 C65 C66 F57 -163.9(4) . . . . ?
C68 C65 C66 F57 78.0(5) . . . . ?
C67 C65 C66 F57 -42.8(5) . . . . ?
O12 C65 C66 F56 -43.5(5) . . . . ?
C68 C65 C66 F56 -161.7(4) . . . . ?
C67 C65 C66 F56 77.6(5) . . . . ?
O12 C65 C66 F57' 154.8(15) . . . . ?
C68 C65 C66 F57' 36.6(16) . . . . ?
C67 C65 C66 F57' -84.1(16) . . . . ?
O13 C69 C72 F71' -86.1(18) . . . . ?
C70 C69 C72 F71' 151.1(18) . . . . ?
C71 C69 C72 F71' 31.9(18) . . . . ?
O13 C69 C72 F72 79.7(5) . . . . ?
C70 C69 C72 F72 -43.1(5) . . . . ?
C71 C69 C72 F72 -162.3(4) . . . . ?
O13 C69 C72 F71 -39.0(5) . . . . ?
C70 C69 C72 F71 -161.8(4) . . . . ?
C71 C69 C72 F71 79.0(5) . . . . ?
O13 C69 C72 F70 -158.0(4) . . . . ?
C70 C69 C72 F70 79.2(5) . . . . ?
C71 C69 C72 F70 -40.1(6) . . . . ?
O13 C69 C72 F72' 36.7(16) . . . . ?
C70 C69 C72 F72' -86.1(16) . . . . ?
C71 C69 C72 F72' 154.6(16) . . . . ?
O13 C69 C72 F70' 149.9(16) . . . . ?
C70 C69 C72 F70' 27.1(16) . . . . ?
C71 C69 C72 F70' -92.1(16) . . . . ?
C4 C1 O7 Al2 92.9(7) . . . . ?
C2 C1 O7 Al2 -143.0(6) . . . . ?
C3' C1 O7 Al2 -57.1(8) . . . . ?
C4' C1 O7 Al2 65.8(7) . . . . ?
C2' C1 O7 Al2 -176.2(5) . . . . ?
C3 C1 O7 Al2 -24.9(7) . . . . ?
O8 Al2 O7 C1 -152.8(5) . . . . ?
O10 Al2 O7 C1 86.9(5) . . . . ?
O9 Al2 O7 C1 -30.5(5) . . . . ?
C6' C5 O8 Al2 -81.6(8) . . . . ?
C8' C5 O8 Al2 157.0(6) . . . . ?
C7 C5 O8 Al2 79.5(8) . . . . ?
C6 C5 O8 Al2 -42.3(9) . . . . ?
C7' C5 O8 Al2 37.5(9) . . . . ?
C8 C5 O8 Al2 -159.8(6) . . . . ?
O10 Al2 O8 C5 143.5(6) . . . . ?
O7 Al2 O8 C5 20.3(7) . . . . ?
O9 Al2 O8 C5 -98.1(6) . . . . ?
C12 C9 O10 Al2 -26.3(8) . . . . ?
C11 C9 O10 Al2 -146.6(5) . . . . ?
C10 C9 O10 Al2 95.4(6) . . . . ?
O8 Al2 O10 C9 -51.8(6) . . . . ?
O7 Al2 O10 C9 68.0(6) . . . . ?
O9 Al2 O10 C9 -174.4(6) . . . . ?
C15 C13 O9 Al2 60.3(6) . . . . ?
C14 C13 O9 Al2 -61.8(6) . . . . ?
C16 C13 O9 Al2 179.1(4) . . . . ?
O8 Al2 O9 C13 -65.9(5) . . . . ?
O10 Al2 O9 C13 53.7(5) . . . . ?
O7 Al2 O9 C13 175.4(5) . . . . ?
C18 C17 O6 Al1 170.0(3) . . . . ?
O1 Al1 O6 C17 -135.3(4) . . . . ?
O5 Al1 O6 C17 -36.7(4) . . . . ?
O2 Al1 O6 C17 133.3(4) . . . . ?
O4 Al1 O6 C17 49.8(4) . . . . ?
C26 C25 O5 Al1 175.9(3) . . . . ?
O1 Al1 O5 C25 -113.9(4) . . . . ?
O6 Al1 O5 C25 153.2(4) . . . . ?
O3 Al1 O5 C25 -19.6(4) . . . . ?
O2 Al1 O5 C25 71.2(9) . . . . ?
O4 Al1 O5 C25 65.8(4) . . . . ?
C34 C33 O4 Al1 -172.7(3) . . . . ?
C42 C41 O3 Al1 177.8(3) . . . . ?
C50 C49 O2 Al1 -172.9(3) . . . . ?
C58 C57 O1 Al1 -55.0(7) . . . . ?
C60 C57 O1 Al1 -174.8(5) . . . . ?
C59 C57 O1 Al1 66.9(7) . . . . ?
O5 Al1 O1 C57 -10.4(6) . . . . ?
O6 Al1 O1 C57 79.7(6) . . . . ?
O3 Al1 O1 C57 -101.7(6) . . . . ?
O2 Al1 O1 C57 168.7(6) . . . . ?
C63 C61 O11 Al3 83.5(6) . . . . ?
C64 C61 O11 Al3 -155.7(4) . . . . ?
C62 C61 O11 Al3 -36.8(7) . . . . ?
O12 Al3 O11 C61 -168.6(5) . . . . ?
O13 Al3 O11 C61 71.4(6) . . . . ?
O14 Al3 O11 C61 -48.7(6) . . . . ?
C68 C65 O12 Al3 169.8(5) . . . . ?
C67 C65 O12 Al3 -69.9(7) . . . . ?
C66 C65 O12 Al3 50.1(8) . . . . ?
O13 Al3 O12 C65 154.6(6) . . . . ?
O14 Al3 O12 C65 -85.5(6) . . . . ?
O11 Al3 O12 C65 32.6(6) . . . . ?
C70 C69 O13 Al3 -42.7(8) . . . . ?
C72 C69 O13 Al3 -163.9(5) . . . . ?
C71 C69 O13 Al3 78.5(7) . . . . ?
O12 Al3 O13 C69 -30.7(7) . . . . ?
O14 Al3 O13 C69 -151.9(6) . . . . ?
O11 Al3 O13 C69 88.6(6) . . . . ?
C75 C73 O14 Al3 -84.2(6) . . . . ?
C76 C73 O14 Al3 157.0(4) . . . . ?
C74 C73 O14 Al3 38.3(7) . . . . ?
O12 Al3 O14 C73 -73.0(5) . . . . ?
O13 Al3 O14 C73 47.0(5) . . . . ?
O11 Al3 O14 C73 169.0(5) . . . . ?

_refine_diff_density_max         0.852
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.080



# start Validation Reply Form
_vrf_PLAT601_compound2           
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS   <=    224 Ang**3
RESPONSE: The final difference Fourier Map show no significant solvent
peaks in the lattice. The highest difference peak in the lattice is less 
less than 0.5 electron per angstrom^3. Squeezing of the data was done
to check the number of electrons scattering from the lattice. The SQF 
file showed a total of 12 electrons which are probably badly disordered.
The void could be due to the particular packing geometry in the
lattice.
;
_vrf_PLAT910_compound2           
;
PROBLEM: Missing FCF Reflection(s) Below Theta(Min)[Deg]=       2.21 Note  
RESPONSE: These reflections are occluded by the beam stop.

;
# end Validation Reply Form
