# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_p4n_a
_database_code_depnum_ccdc_archive 'CCDC 1952378'
loop_
_audit_author_name
_audit_author_address
'Jan Bohnenberger'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 Al F36 O4, C5 N O6 W'
_chemical_formula_sum            'C21 Al F36 N O10 W'
_chemical_formula_weight         1321.05

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'
N N 0.0061 0.0033 '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'
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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

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

_cell_length_a                   13.6990(7)
_cell_length_b                   13.6990(7)
_cell_length_c                   9.5293(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1788.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      5.207
_cell_measurement_theta_max      54.163

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.453
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    3.497
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5607
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart ApexII Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13198
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.486
_diffrn_reflns_theta_max         27.085
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1924
_reflns_number_gt                1910
_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       'APEX2 v2013..6-2'
_computing_cell_refinement       'SAINT V8.38A (1, 2016)'
_computing_data_reduction        'SAINT V8.38A (1, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  ShelXle-861
_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)+(0.0472P)²+1.6628P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1924
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0734
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_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
O1_1 O 0.6680(2) 0.1847(2) 0.8987(3) 0.0140(5) Uani 1 1 d . . . . .
C1_1 C 0.5837(2) 0.1869(3) 0.8247(4) 0.0118(6) Uani 1 1 d . . . . .
C2_1 C 0.4961(3) 0.2141(3) 0.9213(5) 0.0185(8) Uani 1 1 d . . . . .
F1_1 F 0.50324(18) 0.17128(19) 1.0455(2) 0.0264(5) Uani 1 1 d . . . . .
F2_1 F 0.4104(2) 0.1877(2) 0.8647(3) 0.0276(7) Uani 1 1 d . . . . .
F3_1 F 0.49216(19) 0.31001(19) 0.9430(3) 0.0253(5) Uani 1 1 d . . . . .
C3_1 C 0.5897(3) 0.2613(3) 0.7022(4) 0.0200(8) Uani 1 1 d . . . . .
F4_1 F 0.6440(2) 0.2268(2) 0.5978(3) 0.0300(6) Uani 1 1 d . . . . .
F5_1 F 0.6297(2) 0.34431(17) 0.7456(3) 0.0283(5) Uani 1 1 d . . . . .
F6_1 F 0.5015(2) 0.2832(2) 0.6481(3) 0.0265(6) Uani 1 1 d . . . . .
C4_1 C 0.5659(3) 0.0826(3) 0.7631(4) 0.0175(7) Uani 1 1 d . . . . .
F7_1 F 0.64841(18) 0.04621(17) 0.7115(3) 0.0259(5) Uani 1 1 d . . . . .
F8_1 F 0.4997(2) 0.08288(19) 0.6596(3) 0.0253(5) Uani 1 1 d . . . . .
F9_1 F 0.5345(2) 0.0217(2) 0.8611(2) 0.0246(6) Uani 1 1 d . . . . .
W1 W 0.250000 0.250000 0.37070(2) 0.01431(11) Uani 1 4 d S T P . .
N1 N 0.250000 0.250000 0.1574(7) 0.0252(13) Uani 1 4 d S T P . .
Al1 Al 0.750000 0.250000 1.000000 0.0093(3) Uani 1 4 d S T P . .
O1 O 0.1511(3) 0.0380(3) 0.3707(3) 0.0230(7) Uani 1 1 d . . . . .
C1 C 0.1859(3) 0.1128(3) 0.3712(3) 0.0162(9) Uani 1 1 d . . . . .
O2 O 0.250000 0.250000 0.7076(5) 0.0233(11) Uani 1 4 d S T P . .
C2 C 0.250000 0.250000 0.5896(7) 0.0141(12) Uani 1 4 d S T P . .
O3 O 0.250000 0.250000 0.0377(5) 0.0274(12) Uani 1 4 d S T P . .


_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
O1_1 C1_1 1.354(4) . ?
O1_1 Al1 1.731(3) . ?
C1_1 C3_1 1.552(5) . ?
C1_1 C2_1 1.557(5) . ?
C1_1 C4_1 1.562(5) . ?
C2_1 F1_1 1.325(5) . ?
C2_1 F3_1 1.332(5) . ?
C2_1 F2_1 1.342(5) . ?
C3_1 F5_1 1.329(5) . ?
C3_1 F4_1 1.330(5) . ?
C3_1 F6_1 1.347(5) . ?
C4_1 F9_1 1.324(5) . ?
C4_1 F7_1 1.330(5) . ?
C4_1 F8_1 1.340(4) . ?
W1 N1 2.033(7) . ?
W1 C1 2.075(5) 2 ?
W1 C1 2.075(5) 4 ?
W1 C1 2.075(5) 3 ?
W1 C1 2.075(5) . ?
W1 C2 2.086(7) . ?
N1 O3 1.140(8) . ?
O1 C1 1.129(6) . ?
O2 C2 1.124(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_1 O1_1 Al1 146.5(3) . . ?
O1_1 C1_1 C3_1 111.1(3) . . ?
O1_1 C1_1 C2_1 110.7(3) . . ?
C3_1 C1_1 C2_1 109.2(3) . . ?
O1_1 C1_1 C4_1 108.0(3) . . ?
C3_1 C1_1 C4_1 109.1(3) . . ?
C2_1 C1_1 C4_1 108.7(3) . . ?
F1_1 C2_1 F3_1 107.5(4) . . ?
F1_1 C2_1 F2_1 107.7(3) . . ?
F3_1 C2_1 F2_1 107.0(4) . . ?
F1_1 C2_1 C1_1 111.5(3) . . ?
F3_1 C2_1 C1_1 111.1(3) . . ?
F2_1 C2_1 C1_1 111.9(3) . . ?
F5_1 C3_1 F4_1 107.8(3) . . ?
F5_1 C3_1 F6_1 107.4(3) . . ?
F4_1 C3_1 F6_1 107.1(3) . . ?
F5_1 C3_1 C1_1 110.5(3) . . ?
F4_1 C3_1 C1_1 111.0(3) . . ?
F6_1 C3_1 C1_1 112.7(3) . . ?
F9_1 C4_1 F7_1 107.5(3) . . ?
F9_1 C4_1 F8_1 107.5(3) . . ?
F7_1 C4_1 F8_1 107.7(3) . . ?
F9_1 C4_1 C1_1 111.2(3) . . ?
F7_1 C4_1 C1_1 110.5(3) . . ?
F8_1 C4_1 C1_1 112.3(3) . . ?
N1 W1 C1 90.14(9) . 2 ?
N1 W1 C1 90.14(9) . 4 ?
C1 W1 C1 90.000(1) 2 4 ?
N1 W1 C1 90.14(9) . 3 ?
C1 W1 C1 90.000(1) 2 3 ?
C1 W1 C1 179.72(18) 4 3 ?
N1 W1 C1 90.14(9) . . ?
C1 W1 C1 179.71(18) 2 . ?
C1 W1 C1 90.000(1) 4 . ?
C1 W1 C1 90.000(1) 3 . ?
N1 W1 C2 180.0 . . ?
C1 W1 C2 89.86(9) 2 . ?
C1 W1 C2 89.86(9) 4 . ?
C1 W1 C2 89.86(9) 3 . ?
C1 W1 C2 89.86(9) . . ?
O3 N1 W1 180.0 . . ?
O1_1 Al1 O1_1 108.14(9) . 7_667 ?
O1_1 Al1 O1_1 112.16(18) . 2_655 ?
O1_1 Al1 O1_1 108.14(9) 7_667 2_655 ?
O1_1 Al1 O1_1 108.14(9) . 8_657 ?
O1_1 Al1 O1_1 112.16(18) 7_667 8_657 ?
O1_1 Al1 O1_1 108.14(9) 2_655 8_657 ?
O1 C1 W1 179.6(3) . . ?
O2 C2 W1 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O1_1 C1_1 C3_1 60.3(5) . . . . ?
Al1 O1_1 C1_1 C2_1 -61.2(5) . . . . ?
Al1 O1_1 C1_1 C4_1 179.9(3) . . . . ?
O1_1 C1_1 C2_1 F1_1 -39.9(4) . . . . ?
C3_1 C1_1 C2_1 F1_1 -162.6(3) . . . . ?
C4_1 C1_1 C2_1 F1_1 78.6(4) . . . . ?
O1_1 C1_1 C2_1 F3_1 79.9(4) . . . . ?
C3_1 C1_1 C2_1 F3_1 -42.7(4) . . . . ?
C4_1 C1_1 C2_1 F3_1 -161.6(3) . . . . ?
O1_1 C1_1 C2_1 F2_1 -160.6(3) . . . . ?
C3_1 C1_1 C2_1 F2_1 76.7(4) . . . . ?
C4_1 C1_1 C2_1 F2_1 -42.1(4) . . . . ?
O1_1 C1_1 C3_1 F5_1 -44.6(4) . . . . ?
C2_1 C1_1 C3_1 F5_1 77.9(4) . . . . ?
C4_1 C1_1 C3_1 F5_1 -163.5(3) . . . . ?
O1_1 C1_1 C3_1 F4_1 75.0(4) . . . . ?
C2_1 C1_1 C3_1 F4_1 -162.5(3) . . . . ?
C4_1 C1_1 C3_1 F4_1 -43.9(4) . . . . ?
O1_1 C1_1 C3_1 F6_1 -164.7(3) . . . . ?
C2_1 C1_1 C3_1 F6_1 -42.3(4) . . . . ?
C4_1 C1_1 C3_1 F6_1 76.3(4) . . . . ?
O1_1 C1_1 C4_1 F9_1 75.9(4) . . . . ?
C3_1 C1_1 C4_1 F9_1 -163.2(3) . . . . ?
C2_1 C1_1 C4_1 F9_1 -44.3(4) . . . . ?
O1_1 C1_1 C4_1 F7_1 -43.3(4) . . . . ?
C3_1 C1_1 C4_1 F7_1 77.6(3) . . . . ?
C2_1 C1_1 C4_1 F7_1 -163.5(3) . . . . ?
O1_1 C1_1 C4_1 F8_1 -163.5(3) . . . . ?
C3_1 C1_1 C4_1 F8_1 -42.6(4) . . . . ?
C2_1 C1_1 C4_1 F8_1 76.3(4) . . . . ?
C1_1 O1_1 Al1 O1_1 36.2(4) . . . 7_667 ?
C1_1 O1_1 Al1 O1_1 -83.0(4) . . . 2_655 ?
C1_1 O1_1 Al1 O1_1 157.8(5) . . . 8_657 ?

_refine_diff_density_max         0.408
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_pa-3_a
_database_code_depnum_ccdc_archive 'CCDC 1952385'
loop_
_audit_author_name
_audit_author_address
'Jan Bohnenberger'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT088_pa-3_a              
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.52 Note
RESPONSE: Due to the disorder of the anion, the ratio is very low. It gehts better, however, if the restraints that were used are taken into consideration
;
# Added during the CSD deposition process: Monday 09 September 2019 12:46 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 Al2 F55 O6, C6 Mo O6'
_chemical_formula_sum            'C30 Al2 F55 Mo O12'
_chemical_formula_weight         1747.20

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'
O O 0.0106 0.0060 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'

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

_cell_length_a                   17.285(3)
_cell_length_b                   17.285(3)
_cell_length_c                   17.285(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5164(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4272
_cell_measurement_theta_min      4.713
_cell_measurement_theta_max      46.121

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_F_000             3356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.544
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7016
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart ApexII Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35822
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.041
_diffrn_reflns_theta_max         25.077
_diffrn_reflns_theta_full        25.077
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1541
_reflns_number_gt                1284
_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       'APEX2 v2013..6-2'
_computing_cell_refinement       'SAINT V8.38A (1, 2016)'
_computing_data_reduction        'SAINT V8.38A (1, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  ShelXle-861
_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)+(0.0657P)²+18.3542P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1541
_refine_ls_number_parameters     279
_refine_ls_number_restraints     1135
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1549
_refine_ls_wR_factor_gt          0.1469
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      0.903
_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
O1_2 O 0.5871(13) 0.1340(15) 0.4981(15) 0.019(4) Uani 0.472(7) 1 d D U P A 2
C1_2 C 0.6440(7) 0.1701(7) 0.5391(7) 0.020(2) Uani 0.472(7) 1 d D U P A 2
C2_2 C 0.6108(6) 0.2471(5) 0.5693(5) 0.031(2) Uani 0.472(7) 1 d D U P A 2
F1_2 F 0.6056(6) 0.2998(4) 0.5132(5) 0.041(2) Uani 0.472(7) 1 d D U P A 2
F2_2 F 0.6534(8) 0.2772(6) 0.6256(7) 0.041(3) Uani 0.472(7) 1 d D U P A 2
F3_2 F 0.5390(8) 0.2362(15) 0.5960(15) 0.044(4) Uani 0.472(7) 1 d D U P A 2
C3_2 C 0.6688(5) 0.1193(6) 0.6085(5) 0.029(2) Uani 0.472(7) 1 d D U P A 2
F4_2 F 0.6774(15) 0.0458(8) 0.5865(15) 0.042(5) Uani 0.472(7) 1 d D U P A 2
F5_2 F 0.6184(9) 0.1204(8) 0.6661(8) 0.045(3) Uani 0.472(7) 1 d D U P A 2
F6_2 F 0.7369(5) 0.1416(8) 0.6369(7) 0.039(3) Uani 0.472(7) 1 d D U P A 2
C4_2 C 0.7144(5) 0.1863(5) 0.4865(5) 0.025(2) Uani 0.472(7) 1 d D U P A 2
F7_2 F 0.7561(4) 0.1222(5) 0.4769(5) 0.0388(19) Uani 0.472(7) 1 d D U P A 2
F8_2 F 0.7623(11) 0.2406(13) 0.5112(17) 0.029(3) Uani 0.472(7) 1 d D U P A 2
F9_2 F 0.6875(16) 0.2061(15) 0.4167(7) 0.043(5) Uani 0.472(7) 1 d D U P A 2
O1_1 O 0.5900(12) 0.1272(14) 0.5036(14) 0.025(4) Uani 0.528(7) 1 d D U P A 1
C1_1 C 0.6500(7) 0.1624(6) 0.5402(6) 0.021(2) Uani 0.528(7) 1 d D U P A 1
C2_1 C 0.7130(5) 0.1020(5) 0.5622(5) 0.0259(19) Uani 0.528(7) 1 d D U P A 1
F1_1 F 0.6799(13) 0.0368(7) 0.5864(13) 0.040(4) Uani 0.528(7) 1 d D U P A 1
F2_1 F 0.7606(5) 0.1263(7) 0.6175(6) 0.037(2) Uani 0.528(7) 1 d D U P A 1
F3_1 F 0.7570(4) 0.0841(4) 0.5015(4) 0.0331(16) Uani 0.528(7) 1 d D U P A 1
C3_1 C 0.6876(5) 0.2255(5) 0.4889(5) 0.029(2) Uani 0.528(7) 1 d D U P A 1
F4_1 F 0.6413(4) 0.2881(4) 0.4853(5) 0.0382(18) Uani 0.528(7) 1 d D U P A 1
F5_1 F 0.6995(13) 0.2013(12) 0.4174(7) 0.038(3) Uani 0.528(7) 1 d D U P A 1
F6_1 F 0.7543(10) 0.2468(12) 0.5203(16) 0.042(5) Uani 0.528(7) 1 d D U P A 1
C4_1 C 0.6190(5) 0.1999(5) 0.6153(5) 0.030(2) Uani 0.528(7) 1 d D U P A 1
F7_1 F 0.5526(7) 0.2370(12) 0.6017(13) 0.041(3) Uani 0.528(7) 1 d D U P A 1
F8_1 F 0.6683(7) 0.2520(6) 0.6437(6) 0.045(3) Uani 0.528(7) 1 d D U P A 1
F9_1 F 0.6058(8) 0.1471(7) 0.6690(7) 0.042(3) Uani 0.528(7) 1 d D U P A 1
Mo1 Mo 0.500000 0.500000 0.500000 0.0403(4) Uani 1 6 d S T P . .
F1 F 0.500000 0.000000 0.500000 0.0200(13) Uani 1 6 d S TU P A .
Al1 Al 0.55876(7) 0.05876(7) 0.44124(7) 0.0144(5) Uani 1 3 d S TU P . .
O1 O 0.4138(3) 0.3430(3) 0.5524(3) 0.0636(14) Uani 1 1 d . U . . .
C1 C 0.4438(4) 0.3978(4) 0.5351(4) 0.0489(15) Uani 1 1 d . 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
O1_2 C1_2 1.364(12) . ?
O1_2 Al1 1.702(19) . ?
C1_2 C2_2 1.542(12) . ?
C1_2 C4_2 1.543(12) . ?
C1_2 C3_2 1.546(11) . ?
C2_2 F2_2 1.327(11) . ?
C2_2 F1_2 1.333(10) . ?
C2_2 F3_2 1.336(13) . ?
C3_2 F5_2 1.324(12) . ?
C3_2 F6_2 1.333(11) . ?
C3_2 F4_2 1.335(13) . ?
C4_2 F8_2 1.323(12) . ?
C4_2 F7_2 1.333(11) . ?
C4_2 F9_2 1.338(13) . ?
O1_1 C1_1 1.358(11) . ?
O1_1 Al1 1.689(17) . ?
C1_1 C4_1 1.548(11) . ?
C1_1 C3_1 1.549(11) . ?
C1_1 C2_1 1.555(11) . ?
C2_1 F2_1 1.329(10) . ?
C2_1 F3_1 1.332(9) . ?
C2_1 F1_1 1.333(12) . ?
C3_1 F5_1 1.322(13) . ?
C3_1 F6_1 1.327(12) . ?
C3_1 F4_1 1.346(10) . ?
C4_1 F9_1 1.321(11) . ?
C4_1 F8_1 1.334(10) . ?
C4_1 F7_1 1.335(12) . ?
Mo1 C1 2.105(7) . ?
Mo1 C1 2.105(7) 21_666 ?
Mo1 C1 2.105(7) 13_666 ?
Mo1 C1 2.105(7) 5 ?
Mo1 C1 2.105(7) 17_666 ?
Mo1 C1 2.105(7) 9 ?
F1 Al1 1.759(2) 13_656 ?
F1 Al1 1.759(2) . ?
O1 C1 1.120(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_2 O1_2 Al1 149(2) . . ?
O1_2 C1_2 C2_2 107.6(14) . . ?
O1_2 C1_2 C4_2 110.2(14) . . ?
C2_2 C1_2 C4_2 109.6(9) . . ?
O1_2 C1_2 C3_2 110.1(14) . . ?
C2_2 C1_2 C3_2 109.3(9) . . ?
C4_2 C1_2 C3_2 110.0(8) . . ?
F2_2 C2_2 F1_2 107.6(9) . . ?
F2_2 C2_2 F3_2 108.5(14) . . ?
F1_2 C2_2 F3_2 106.6(12) . . ?
F2_2 C2_2 C1_2 112.3(9) . . ?
F1_2 C2_2 C1_2 111.7(8) . . ?
F3_2 C2_2 C1_2 109.9(14) . . ?
F5_2 C3_2 F6_2 107.5(11) . . ?
F5_2 C3_2 F4_2 107.4(13) . . ?
F6_2 C3_2 F4_2 106.3(13) . . ?
F5_2 C3_2 C1_2 113.2(9) . . ?
F6_2 C3_2 C1_2 111.5(9) . . ?
F4_2 C3_2 C1_2 110.5(13) . . ?
F8_2 C4_2 F7_2 107.0(13) . . ?
F8_2 C4_2 F9_2 109.0(15) . . ?
F7_2 C4_2 F9_2 106.7(12) . . ?
F8_2 C4_2 C1_2 115.6(14) . . ?
F7_2 C4_2 C1_2 110.4(8) . . ?
F9_2 C4_2 C1_2 107.8(13) . . ?
C1_1 O1_1 Al1 148.7(19) . . ?
O1_1 C1_1 C4_1 108.2(13) . . ?
O1_1 C1_1 C3_1 111.7(13) . . ?
C4_1 C1_1 C3_1 109.2(8) . . ?
O1_1 C1_1 C2_1 110.4(13) . . ?
C4_1 C1_1 C2_1 108.6(8) . . ?
C3_1 C1_1 C2_1 108.6(8) . . ?
F2_1 C2_1 F3_1 106.7(7) . . ?
F2_1 C2_1 F1_1 107.8(12) . . ?
F3_1 C2_1 F1_1 107.2(10) . . ?
F2_1 C2_1 C1_1 113.5(8) . . ?
F3_1 C2_1 C1_1 111.2(7) . . ?
F1_1 C2_1 C1_1 110.1(12) . . ?
F5_1 C3_1 F6_1 109.5(14) . . ?
F5_1 C3_1 F4_1 107.7(11) . . ?
F6_1 C3_1 F4_1 108.2(12) . . ?
F5_1 C3_1 C1_1 112.1(12) . . ?
F6_1 C3_1 C1_1 109.0(13) . . ?
F4_1 C3_1 C1_1 110.1(8) . . ?
F9_1 C4_1 F8_1 108.6(10) . . ?
F9_1 C4_1 F7_1 107.9(11) . . ?
F8_1 C4_1 F7_1 106.9(11) . . ?
F9_1 C4_1 C1_1 111.1(8) . . ?
F8_1 C4_1 C1_1 111.7(9) . . ?
F7_1 C4_1 C1_1 110.6(12) . . ?
C1 Mo1 C1 90.7(3) . 21_666 ?
C1 Mo1 C1 180.0 . 13_666 ?
C1 Mo1 C1 89.3(3) 21_666 13_666 ?
C1 Mo1 C1 89.3(3) . 5 ?
C1 Mo1 C1 90.7(3) 21_666 5 ?
C1 Mo1 C1 90.7(3) 13_666 5 ?
C1 Mo1 C1 90.7(3) . 17_666 ?
C1 Mo1 C1 89.3(3) 21_666 17_666 ?
C1 Mo1 C1 89.3(3) 13_666 17_666 ?
C1 Mo1 C1 180.00(19) 5 17_666 ?
C1 Mo1 C1 89.3(3) . 9 ?
C1 Mo1 C1 180.0 21_666 9 ?
C1 Mo1 C1 90.7(3) 13_666 9 ?
C1 Mo1 C1 89.3(3) 5 9 ?
C1 Mo1 C1 90.7(3) 17_666 9 ?
Al1 F1 Al1 180.0 13_656 . ?
O1_1 Al1 O1_1 115.3(6) . 8_645 ?
O1_1 Al1 O1_1 115.3(6) . 11_556 ?
O1_1 Al1 O1_1 115.3(6) 8_645 11_556 ?
O1_1 Al1 O1_2 118.1(15) . 8_645 ?
O1_1 Al1 O1_2 5.4(18) 8_645 8_645 ?
O1_1 Al1 O1_2 110.1(15) 11_556 8_645 ?
O1_2 Al1 O1_2 112.8(8) . 8_645 ?
O1_1 Al1 O1_2 110.1(15) . 11_556 ?
O1_1 Al1 O1_2 118.1(15) 8_645 11_556 ?
O1_1 Al1 O1_2 5.4(18) 11_556 11_556 ?
O1_2 Al1 O1_2 112.8(8) . 11_556 ?
O1_2 Al1 O1_2 112.8(8) 8_645 11_556 ?
O1_1 Al1 F1 102.7(9) . . ?
O1_1 Al1 F1 102.7(9) 8_645 . ?
O1_1 Al1 F1 102.7(9) 11_556 . ?
O1_2 Al1 F1 105.9(10) . . ?
O1_2 Al1 F1 105.9(10) 8_645 . ?
O1_2 Al1 F1 105.9(10) 11_556 . ?
O1 C1 Mo1 178.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O1_2 C1_2 C2_2 175(3) . . . . ?
Al1 O1_2 C1_2 C4_2 56(4) . . . . ?
Al1 O1_2 C1_2 C3_2 -66(4) . . . . ?
O1_2 C1_2 C2_2 F2_2 163.7(15) . . . . ?
C4_2 C1_2 C2_2 F2_2 -76.4(12) . . . . ?
C3_2 C1_2 C2_2 F2_2 44.2(13) . . . . ?
O1_2 C1_2 C2_2 F1_2 -75.3(16) . . . . ?
C4_2 C1_2 C2_2 F1_2 44.6(12) . . . . ?
C3_2 C1_2 C2_2 F1_2 165.2(9) . . . . ?
O1_2 C1_2 C2_2 F3_2 42.8(18) . . . . ?
C4_2 C1_2 C2_2 F3_2 162.7(13) . . . . ?
C3_2 C1_2 C2_2 F3_2 -76.7(14) . . . . ?
O1_2 C1_2 C3_2 F5_2 -75.7(18) . . . . ?
C2_2 C1_2 C3_2 F5_2 42.2(14) . . . . ?
C4_2 C1_2 C3_2 F5_2 162.6(11) . . . . ?
O1_2 C1_2 C3_2 F6_2 162.9(15) . . . . ?
C2_2 C1_2 C3_2 F6_2 -79.1(12) . . . . ?
C4_2 C1_2 C3_2 F6_2 41.3(13) . . . . ?
O1_2 C1_2 C3_2 F4_2 44.9(19) . . . . ?
C2_2 C1_2 C3_2 F4_2 162.8(13) . . . . ?
C4_2 C1_2 C3_2 F4_2 -76.8(15) . . . . ?
O1_2 C1_2 C4_2 F8_2 159.9(19) . . . . ?
C2_2 C1_2 C4_2 F8_2 41.7(16) . . . . ?
C3_2 C1_2 C4_2 F8_2 -78.5(17) . . . . ?
O1_2 C1_2 C4_2 F7_2 -78.5(16) . . . . ?
C2_2 C1_2 C4_2 F7_2 163.3(8) . . . . ?
C3_2 C1_2 C4_2 F7_2 43.1(11) . . . . ?
O1_2 C1_2 C4_2 F9_2 37.7(19) . . . . ?
C2_2 C1_2 C4_2 F9_2 -80.6(14) . . . . ?
C3_2 C1_2 C4_2 F9_2 159.2(14) . . . . ?
Al1 O1_1 C1_1 C4_1 -156(3) . . . . ?
Al1 O1_1 C1_1 C3_1 84(4) . . . . ?
Al1 O1_1 C1_1 C2_1 -37(4) . . . . ?
O1_1 C1_1 C2_1 F2_1 -160.3(14) . . . . ?
C4_1 C1_1 C2_1 F2_1 -41.8(11) . . . . ?
C3_1 C1_1 C2_1 F2_1 76.9(11) . . . . ?
O1_1 C1_1 C2_1 F3_1 79.4(15) . . . . ?
C4_1 C1_1 C2_1 F3_1 -162.1(7) . . . . ?
C3_1 C1_1 C2_1 F3_1 -43.4(10) . . . . ?
O1_1 C1_1 C2_1 F1_1 -39.4(18) . . . . ?
C4_1 C1_1 C2_1 F1_1 79.2(13) . . . . ?
C3_1 C1_1 C2_1 F1_1 -162.1(12) . . . . ?
O1_1 C1_1 C3_1 F5_1 -46.1(18) . . . . ?
C4_1 C1_1 C3_1 F5_1 -165.8(12) . . . . ?
C2_1 C1_1 C3_1 F5_1 75.9(13) . . . . ?
O1_1 C1_1 C3_1 F6_1 -167.6(17) . . . . ?
C4_1 C1_1 C3_1 F6_1 72.7(14) . . . . ?
C2_1 C1_1 C3_1 F6_1 -45.6(14) . . . . ?
O1_1 C1_1 C3_1 F4_1 73.8(15) . . . . ?
C4_1 C1_1 C3_1 F4_1 -45.9(11) . . . . ?
C2_1 C1_1 C3_1 F4_1 -164.2(8) . . . . ?
O1_1 C1_1 C4_1 F9_1 75.2(16) . . . . ?
C3_1 C1_1 C4_1 F9_1 -163.0(10) . . . . ?
C2_1 C1_1 C4_1 F9_1 -44.7(12) . . . . ?
O1_1 C1_1 C4_1 F8_1 -163.5(14) . . . . ?
C3_1 C1_1 C4_1 F8_1 -41.7(11) . . . . ?
C2_1 C1_1 C4_1 F8_1 76.7(10) . . . . ?
O1_1 C1_1 C4_1 F7_1 -44.6(16) . . . . ?
C3_1 C1_1 C4_1 F7_1 77.2(12) . . . . ?
C2_1 C1_1 C4_1 F7_1 -164.5(11) . . . . ?
C1_1 O1_1 Al1 O1_1 -131(2) . . . 8_645 ?
C1_1 O1_1 Al1 O1_1 8(5) . . . 11_556 ?
C1_1 O1_1 Al1 F1 119(4) . . . . ?
C1_2 O1_2 Al1 O1_2 -137(3) . . . 8_645 ?
C1_2 O1_2 Al1 O1_2 -8(5) . . . 11_556 ?
C1_2 O1_2 Al1 F1 107(4) . . . . ?

_refine_diff_density_max         0.814
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_p4n_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1952381'
loop_
_audit_author_name
_audit_author_address
'Jan Bohnenberger'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 Al F36 O4, C6 Mo O6'
_chemical_formula_sum            'C22 Al F36 Mo O10'
_chemical_formula_weight         1231.14

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'
O O 0.0106 0.0060 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

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

_cell_length_a                   13.7590(6)
_cell_length_b                   13.7590(6)
_cell_length_c                   9.5821(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1814.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    373(2)
_cell_measurement_reflns_used    48581
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      30.6

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.254
_exptl_crystal_F_000             1182
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.624
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      373(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku RAXIS conversion'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            71711
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.311
_diffrn_reflns_theta_max         30.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2766
_reflns_number_gt                2564
_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       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  ShelXle-861
_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)+(0.0572P)²+0.5986P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2766
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_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
O1_1 O 0.66804(13) 0.18502(13) 0.8994(2) 0.0267(4) Uani 1 1 d . . . . .
C1_1 C 0.58447(18) 0.18713(19) 0.8261(3) 0.0250(5) Uani 1 1 d . . . . .
C2_1 C 0.4967(2) 0.2137(2) 0.9215(4) 0.0323(6) Uani 1 1 d . . . . .
F1_1 F 0.50398(14) 0.17119(14) 1.0447(2) 0.0418(4) Uani 1 1 d . . . . .
F2_1 F 0.41155(13) 0.18711(16) 0.8653(2) 0.0436(5) Uani 1 1 d . . . . .
F3_1 F 0.49271(14) 0.30954(14) 0.9430(2) 0.0410(5) Uani 1 1 d . . . . .
C3_1 C 0.5905(2) 0.2611(2) 0.7035(3) 0.0349(6) Uani 1 1 d . . . . .
F4_1 F 0.64461(16) 0.22703(16) 0.5996(2) 0.0467(5) Uani 1 1 d . . . . .
F5_1 F 0.62977(16) 0.34426(13) 0.7469(2) 0.0445(5) Uani 1 1 d . . . . .
F6_1 F 0.50222(16) 0.28281(14) 0.6496(2) 0.0426(4) Uani 1 1 d . . . . .
C4_1 C 0.5670(2) 0.0839(2) 0.7641(3) 0.0309(5) Uani 1 1 d . . . . .
F7_1 F 0.64942(13) 0.04687(14) 0.7121(2) 0.0419(4) Uani 1 1 d . . . . .
F8_1 F 0.50146(15) 0.08334(14) 0.6607(2) 0.0403(4) Uani 1 1 d . . . . .
F9_1 F 0.53601(15) 0.02247(13) 0.8621(2) 0.0392(4) Uani 1 1 d . . . . .
Mo1 Mo 0.750000 0.750000 0.62744(4) 0.02234(10) Uani 1 4 d S T P . .
Al1 Al 0.750000 0.250000 1.000000 0.0215(2) Uani 1 4 d S T P . .
O1 O 0.750000 0.750000 0.9625(4) 0.0489(10) Uani 1 4 d S T P . .
C1 C 0.750000 0.750000 0.8479(5) 0.0292(9) Uani 1 4 d S T P . .
O2 O 0.64963(18) 0.53716(17) 0.6277(2) 0.0384(5) Uani 1 1 d . . . . .
C2 C 0.6846(2) 0.6103(2) 0.6275(3) 0.0270(5) Uani 1 1 d . . . . .
C3 C 0.750000 0.750000 0.4061(4) 0.0244(8) Uani 1 4 d S T P . .
O3 O 0.750000 0.750000 0.2916(4) 0.0441(9) Uani 1 4 d S T P . .


_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
O1_1 C1_1 1.348(3) . ?
O1_1 Al1 1.7322(18) . ?
C1_1 C3_1 1.556(4) . ?
C1_1 C4_1 1.558(4) . ?
C1_1 C2_1 1.559(4) . ?
C2_1 F1_1 1.322(4) . ?
C2_1 F3_1 1.335(4) . ?
C2_1 F2_1 1.340(3) . ?
C3_1 F4_1 1.329(4) . ?
C3_1 F5_1 1.332(4) . ?
C3_1 F6_1 1.353(3) . ?
C4_1 F9_1 1.333(3) . ?
C4_1 F8_1 1.339(3) . ?
C4_1 F7_1 1.340(3) . ?
Mo1 C1 2.113(4) . ?
Mo1 C3 2.121(4) . ?
Mo1 C2 2.122(3) . ?
Mo1 C2 2.122(3) 2_665 ?
Mo1 C2 2.122(3) 4_565 ?
Mo1 C2 2.122(3) 3_655 ?
O1 C1 1.098(6) . ?
O2 C2 1.115(4) . ?
C3 O3 1.098(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_1 O1_1 Al1 146.56(18) . . ?
O1_1 C1_1 C3_1 111.2(2) . . ?
O1_1 C1_1 C4_1 108.1(2) . . ?
C3_1 C1_1 C4_1 108.4(2) . . ?
O1_1 C1_1 C2_1 111.1(2) . . ?
C3_1 C1_1 C2_1 109.3(2) . . ?
C4_1 C1_1 C2_1 108.5(2) . . ?
F1_1 C2_1 F3_1 107.6(3) . . ?
F1_1 C2_1 F2_1 107.7(2) . . ?
F3_1 C2_1 F2_1 107.3(3) . . ?
F1_1 C2_1 C1_1 111.1(2) . . ?
F3_1 C2_1 C1_1 110.7(3) . . ?
F2_1 C2_1 C1_1 112.2(3) . . ?
F4_1 C3_1 F5_1 108.0(2) . . ?
F4_1 C3_1 F6_1 107.1(2) . . ?
F5_1 C3_1 F6_1 107.1(3) . . ?
F4_1 C3_1 C1_1 111.4(2) . . ?
F5_1 C3_1 C1_1 110.4(2) . . ?
F6_1 C3_1 C1_1 112.7(2) . . ?
F9_1 C4_1 F8_1 107.6(2) . . ?
F9_1 C4_1 F7_1 106.9(2) . . ?
F8_1 C4_1 F7_1 107.0(2) . . ?
F9_1 C4_1 C1_1 111.0(2) . . ?
F8_1 C4_1 C1_1 113.1(2) . . ?
F7_1 C4_1 C1_1 111.0(2) . . ?
C1 Mo1 C3 180.0 . . ?
C1 Mo1 C2 89.97(7) . . ?
C3 Mo1 C2 90.03(7) . . ?
C1 Mo1 C2 89.97(7) . 2_665 ?
C3 Mo1 C2 90.03(7) . 2_665 ?
C2 Mo1 C2 179.94(14) . 2_665 ?
C1 Mo1 C2 89.97(7) . 4_565 ?
C3 Mo1 C2 90.03(7) . 4_565 ?
C2 Mo1 C2 89.999(1) . 4_565 ?
C2 Mo1 C2 90.0 2_665 4_565 ?
C1 Mo1 C2 89.97(7) . 3_655 ?
C3 Mo1 C2 90.03(7) . 3_655 ?
C2 Mo1 C2 90.0 . 3_655 ?
C2 Mo1 C2 90.000(1) 2_665 3_655 ?
C2 Mo1 C2 179.94(14) 4_565 3_655 ?
O1_1 Al1 O1_1 108.04(6) 7_667 2_655 ?
O1_1 Al1 O1_1 112.36(13) 7_667 8_657 ?
O1_1 Al1 O1_1 108.04(6) 2_655 8_657 ?
O1_1 Al1 O1_1 108.04(6) 7_667 . ?
O1_1 Al1 O1_1 112.36(13) 2_655 . ?
O1_1 Al1 O1_1 108.05(6) 8_657 . ?
O1 C1 Mo1 180.0 . . ?
O2 C2 Mo1 179.5(3) . . ?
O3 C3 Mo1 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O1_1 C1_1 C3_1 60.3(4) . . . . ?
Al1 O1_1 C1_1 C4_1 179.3(3) . . . . ?
Al1 O1_1 C1_1 C2_1 -61.7(4) . . . . ?
O1_1 C1_1 C2_1 F1_1 -39.6(3) . . . . ?
C3_1 C1_1 C2_1 F1_1 -162.7(2) . . . . ?
C4_1 C1_1 C2_1 F1_1 79.2(3) . . . . ?
O1_1 C1_1 C2_1 F3_1 79.9(3) . . . . ?
C3_1 C1_1 C2_1 F3_1 -43.2(3) . . . . ?
C4_1 C1_1 C2_1 F3_1 -161.3(2) . . . . ?
O1_1 C1_1 C2_1 F2_1 -160.3(2) . . . . ?
C3_1 C1_1 C2_1 F2_1 76.6(3) . . . . ?
C4_1 C1_1 C2_1 F2_1 -41.5(3) . . . . ?
O1_1 C1_1 C3_1 F4_1 74.8(3) . . . . ?
C4_1 C1_1 C3_1 F4_1 -44.0(3) . . . . ?
C2_1 C1_1 C3_1 F4_1 -162.1(2) . . . . ?
O1_1 C1_1 C3_1 F5_1 -45.1(3) . . . . ?
C4_1 C1_1 C3_1 F5_1 -163.9(2) . . . . ?
C2_1 C1_1 C3_1 F5_1 77.9(3) . . . . ?
O1_1 C1_1 C3_1 F6_1 -164.8(2) . . . . ?
C4_1 C1_1 C3_1 F6_1 76.5(3) . . . . ?
C2_1 C1_1 C3_1 F6_1 -41.7(3) . . . . ?
O1_1 C1_1 C4_1 F9_1 75.7(3) . . . . ?
C3_1 C1_1 C4_1 F9_1 -163.6(2) . . . . ?
C2_1 C1_1 C4_1 F9_1 -45.0(3) . . . . ?
O1_1 C1_1 C4_1 F8_1 -163.3(2) . . . . ?
C3_1 C1_1 C4_1 F8_1 -42.6(3) . . . . ?
C2_1 C1_1 C4_1 F8_1 76.0(3) . . . . ?
O1_1 C1_1 C4_1 F7_1 -43.1(3) . . . . ?
C3_1 C1_1 C4_1 F7_1 77.7(3) . . . . ?
C2_1 C1_1 C4_1 F7_1 -163.7(2) . . . . ?
C1_1 O1_1 Al1 O1_1 36.2(3) . . . 7_667 ?
C1_1 O1_1 Al1 O1_1 -82.9(3) . . . 2_655 ?
C1_1 O1_1 Al1 O1_1 158.0(4) . . . 8_657 ?

_refine_diff_density_max         0.600
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_pa-3_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1952383'
loop_
_audit_author_name
_audit_author_address
'Jan Bohnenberger'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT088_pa-3_a              
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.98 Note
RESPONSE: Due to the disorder of the anion, the ratio is very low. It gehts better, however, if the restraints that were used are taken into consideration
;
# Added during the CSD deposition process: Monday 09 September 2019 12:46 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 Al2 F55 O6, C6 O6 W'
_chemical_formula_sum            'C30 Al2 F55 O12 W'
_chemical_formula_weight         1835.11

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'
O O 0.0106 0.0060 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'

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

_cell_length_a                   17.3168(3)
_cell_length_b                   17.3168(3)
_cell_length_c                   17.3168(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5192.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9174
_cell_measurement_theta_min      4.704
_cell_measurement_theta_max      48.205

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.347
_exptl_crystal_F_000             3484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.513
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6870
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart ApexII Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            184672
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.037
_diffrn_reflns_theta_max         28.164
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2130
_reflns_number_gt                1933
_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       'APEX2 v2013..6-2'
_computing_cell_refinement       'SAINT V8.38A (1, 2016)'
_computing_data_reduction        'SAINT V8.38A (1, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  ShelXle-861
_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)+57.6394P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2130
_refine_ls_number_parameters     267
_refine_ls_number_restraints     1136
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.1474
_refine_ls_wR_factor_gt          0.1448
_refine_ls_goodness_of_fit_ref   1.375
_refine_ls_restrained_S_all      1.117
_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
O1_2 O 0.4136(13) 0.8661(13) 0.5017(16) 0.0226(15) Uani 0.438(8) 1 d D U P A 2
C1_2 C 0.3575(8) 0.8303(7) 0.4607(7) 0.0186(12) Uani 0.438(8) 1 d D U P A 2
C2_2 C 0.3902(8) 0.7526(7) 0.4306(7) 0.033(3) Uani 0.438(8) 1 d D U P A 2
F1_2 F 0.4614(9) 0.7637(16) 0.4033(16) 0.050(5) Uani 0.438(8) 1 d D U P A 2
F2_2 F 0.3473(10) 0.7221(8) 0.3747(9) 0.048(4) Uani 0.438(8) 1 d D U P A 2
F3_2 F 0.3951(8) 0.7004(6) 0.4867(7) 0.050(3) Uani 0.438(8) 1 d D U P A 2
C3_2 C 0.2861(7) 0.8130(7) 0.5117(7) 0.028(3) Uani 0.438(8) 1 d D U P A 2
F4_2 F 0.2440(5) 0.8771(7) 0.5221(7) 0.038(3) Uani 0.438(8) 1 d D U P A 2
F5_2 F 0.3051(19) 0.7872(15) 0.5814(9) 0.042(5) Uani 0.438(8) 1 d D U P A 2
F6_2 F 0.2397(14) 0.7613(15) 0.4778(18) 0.041(6) Uani 0.438(8) 1 d D U P A 2
C4_2 C 0.3324(7) 0.8805(7) 0.3914(8) 0.032(3) Uani 0.438(8) 1 d D U P A 2
F7_2 F 0.3227(16) 0.9541(9) 0.4126(16) 0.045(5) Uani 0.438(8) 1 d D U P A 2
F8_2 F 0.2649(7) 0.8572(10) 0.3623(9) 0.039(4) Uani 0.438(8) 1 d D U P A 2
F9_2 F 0.3829(11) 0.8793(11) 0.3341(11) 0.053(5) Uani 0.438(8) 1 d D U P A 2
O1_1 O 0.4088(10) 0.8718(10) 0.4970(12) 0.0226(15) Uani 0.562(8) 1 d D U P A 1
C1_1 C 0.3487(6) 0.8379(6) 0.4598(6) 0.0186(12) Uani 0.562(8) 1 d D U P A 1
C2_1 C 0.3117(6) 0.7754(6) 0.5123(6) 0.026(2) Uani 0.562(8) 1 d D U P A 1
F1_1 F 0.3574(5) 0.7127(4) 0.5163(6) 0.037(2) Uani 0.562(8) 1 d D U P A 1
F2_1 F 0.2423(10) 0.7537(12) 0.4886(13) 0.029(3) Uani 0.562(8) 1 d D U P A 1
F3_1 F 0.3046(16) 0.8045(12) 0.5834(7) 0.036(3) Uani 0.562(8) 1 d D U P A 1
C3_1 C 0.2867(5) 0.8985(5) 0.4374(5) 0.022(2) Uani 0.562(8) 1 d D U P A 1
F4_1 F 0.3200(13) 0.9634(7) 0.4132(12) 0.039(4) Uani 0.562(8) 1 d D U P A 1
F5_1 F 0.2421(4) 0.9166(5) 0.4976(5) 0.0334(18) Uani 0.562(8) 1 d D U P A 1
F6_1 F 0.2396(6) 0.8739(7) 0.3816(6) 0.036(3) Uani 0.562(8) 1 d D U P A 1
C4_1 C 0.3813(6) 0.8000(6) 0.3858(6) 0.029(2) Uani 0.562(8) 1 d D U P A 1
F7_1 F 0.3946(9) 0.8522(7) 0.3319(7) 0.042(3) Uani 0.562(8) 1 d D U P A 1
F8_1 F 0.3317(7) 0.7480(7) 0.3571(7) 0.044(3) Uani 0.562(8) 1 d D U P A 1
F9_1 F 0.4473(7) 0.7630(10) 0.4002(11) 0.042(3) Uani 0.562(8) 1 d D U P A 1
W1 W 0.500000 0.500000 0.500000 0.0464(3) Uani 1 6 d S T P . .
O1 O 0.5864(4) 0.6546(4) 0.4450(5) 0.064(2) Uani 1 1 d . U . . .
C1 C 0.5574(5) 0.6018(5) 0.4665(6) 0.048(2) Uani 1 1 d . U . . .
F1 F 0.500000 1.000000 0.500000 0.0218(17) Uani 1 6 d S TU P A .
Al1 Al 0.44121(9) 0.94121(9) 0.55879(9) 0.0118(5) Uani 1 3 d DS TU P . .


_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
O1_2 C1_2 1.353(12) . ?
O1_2 Al1 1.703(12) . ?
C1_2 C4_2 1.545(12) . ?
C1_2 C3_2 1.548(12) . ?
C1_2 C2_2 1.550(13) . ?
C2_2 F3_2 1.329(12) . ?
C2_2 F2_2 1.329(12) . ?
C2_2 F1_2 1.333(13) . ?
C3_2 F5_2 1.329(13) . ?
C3_2 F6_2 1.338(13) . ?
C3_2 F4_2 1.339(12) . ?
C4_2 F9_2 1.324(13) . ?
C4_2 F8_2 1.336(12) . ?
C4_2 F7_2 1.336(13) . ?
O1_1 C1_1 1.357(11) . ?
O1_1 Al1 1.705(9) . ?
C1_1 C4_1 1.546(11) . ?
C1_1 C3_1 1.550(11) . ?
C1_1 C2_1 1.552(11) . ?
C2_1 F2_1 1.325(12) . ?
C2_1 F3_1 1.337(12) . ?
C2_1 F1_1 1.345(10) . ?
C3_1 F4_1 1.330(12) . ?
C3_1 F6_1 1.335(10) . ?
C3_1 F5_1 1.335(10) . ?
C4_1 F7_1 1.320(11) . ?
C4_1 F9_1 1.333(12) . ?
C4_1 F8_1 1.339(10) . ?
W1 C1 2.105(9) . ?
W1 C1 2.105(9) 21_666 ?
W1 C1 2.105(9) 13_666 ?
W1 C1 2.105(9) 5 ?
W1 C1 2.105(9) 17_666 ?
W1 C1 2.105(9) 9 ?
O1 C1 1.108(11) . ?
F1 Al1 1.763(3) 13_676 ?
F1 Al1 1.763(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_2 O1_2 Al1 148.9(18) . . ?
O1_2 C1_2 C4_2 110.5(15) . . ?
O1_2 C1_2 C3_2 111.3(15) . . ?
C4_2 C1_2 C3_2 109.1(10) . . ?
O1_2 C1_2 C2_2 108.1(11) . . ?
C4_2 C1_2 C2_2 109.3(10) . . ?
C3_2 C1_2 C2_2 108.5(10) . . ?
F3_2 C2_2 F2_2 107.3(12) . . ?
F3_2 C2_2 F1_2 107.3(14) . . ?
F2_2 C2_2 F1_2 108.4(15) . . ?
F3_2 C2_2 C1_2 111.5(11) . . ?
F2_2 C2_2 C1_2 112.6(11) . . ?
F1_2 C2_2 C1_2 109.5(14) . . ?
F5_2 C3_2 F6_2 108.7(16) . . ?
F5_2 C3_2 F4_2 107.0(14) . . ?
F6_2 C3_2 F4_2 106.7(15) . . ?
F5_2 C3_2 C1_2 112.6(16) . . ?
F6_2 C3_2 C1_2 111.0(15) . . ?
F4_2 C3_2 C1_2 110.6(10) . . ?
F9_2 C4_2 F8_2 106.9(14) . . ?
F9_2 C4_2 F7_2 107.7(15) . . ?
F8_2 C4_2 F7_2 106.4(14) . . ?
F9_2 C4_2 C1_2 112.8(12) . . ?
F8_2 C4_2 C1_2 111.7(11) . . ?
F7_2 C4_2 C1_2 111.0(15) . . ?
C1_1 O1_1 Al1 148.8(15) . . ?
O1_1 C1_1 C4_1 107.3(10) . . ?
O1_1 C1_1 C3_1 110.9(11) . . ?
C4_1 C1_1 C3_1 109.5(8) . . ?
O1_1 C1_1 C2_1 109.9(12) . . ?
C4_1 C1_1 C2_1 109.8(8) . . ?
C3_1 C1_1 C2_1 109.4(8) . . ?
F2_1 C2_1 F3_1 108.0(14) . . ?
F2_1 C2_1 F1_1 108.7(12) . . ?
F3_1 C2_1 F1_1 108.1(11) . . ?
F2_1 C2_1 C1_1 113.0(12) . . ?
F3_1 C2_1 C1_1 108.4(12) . . ?
F1_1 C2_1 C1_1 110.5(8) . . ?
F4_1 C3_1 F6_1 107.8(12) . . ?
F4_1 C3_1 F5_1 107.3(11) . . ?
F6_1 C3_1 F5_1 106.7(9) . . ?
F4_1 C3_1 C1_1 110.5(11) . . ?
F6_1 C3_1 C1_1 112.9(9) . . ?
F5_1 C3_1 C1_1 111.4(8) . . ?
F7_1 C4_1 F9_1 108.2(12) . . ?
F7_1 C4_1 F8_1 108.0(11) . . ?
F9_1 C4_1 F8_1 107.2(11) . . ?
F7_1 C4_1 C1_1 111.0(9) . . ?
F9_1 C4_1 C1_1 111.2(11) . . ?
F8_1 C4_1 C1_1 111.1(9) . . ?
C1 W1 C1 92.0(4) . 21_666 ?
C1 W1 C1 180.0 . 13_666 ?
C1 W1 C1 88.0(4) 21_666 13_666 ?
C1 W1 C1 88.0(4) . 5 ?
C1 W1 C1 92.0(4) 21_666 5 ?
C1 W1 C1 92.0(4) 13_666 5 ?
C1 W1 C1 92.0(4) . 17_666 ?
C1 W1 C1 88.0(4) 21_666 17_666 ?
C1 W1 C1 88.0(4) 13_666 17_666 ?
C1 W1 C1 180.0(3) 5 17_666 ?
C1 W1 C1 88.0(4) . 9 ?
C1 W1 C1 180.0 21_666 9 ?
C1 W1 C1 92.0(4) 13_666 9 ?
C1 W1 C1 88.0(4) 5 9 ?
C1 W1 C1 92.0(4) 17_666 9 ?
O1 C1 W1 176.3(9) . . ?
Al1 F1 Al1 180.00(8) 13_676 . ?
O1_2 Al1 O1_2 113.1(9) 8_656 11_466 ?
O1_2 Al1 O1_2 113.1(9) 8_656 . ?
O1_2 Al1 O1_2 113.1(9) 11_466 . ?
O1_2 Al1 O1_1 5.2(16) 8_656 8_656 ?
O1_2 Al1 O1_1 118.2(13) 11_466 8_656 ?
O1_2 Al1 O1_1 109.5(14) . 8_656 ?
O1_1 Al1 O1_1 114.7(6) 8_656 11_466 ?
O1_1 Al1 O1_1 114.7(6) 8_656 . ?
O1_1 Al1 O1_1 114.7(6) 11_466 . ?
O1_2 Al1 F1 105.6(11) 8_656 . ?
O1_2 Al1 F1 105.6(11) 11_466 . ?
O1_2 Al1 F1 105.6(11) . . ?
O1_1 Al1 F1 103.6(9) 8_656 . ?
O1_1 Al1 F1 103.6(9) 11_466 . ?
O1_1 Al1 F1 103.6(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O1_2 C1_2 C4_2 65(5) . . . . ?
Al1 O1_2 C1_2 C3_2 -56(5) . . . . ?
Al1 O1_2 C1_2 C2_2 -175(4) . . . . ?
O1_2 C1_2 C2_2 F3_2 74.9(18) . . . . ?
C4_2 C1_2 C2_2 F3_2 -164.8(11) . . . . ?
C3_2 C1_2 C2_2 F3_2 -45.9(14) . . . . ?
O1_2 C1_2 C2_2 F2_2 -164.4(18) . . . . ?
C4_2 C1_2 C2_2 F2_2 -44.1(15) . . . . ?
C3_2 C1_2 C2_2 F2_2 74.7(15) . . . . ?
O1_2 C1_2 C2_2 F1_2 -44(2) . . . . ?
C4_2 C1_2 C2_2 F1_2 76.6(16) . . . . ?
C3_2 C1_2 C2_2 F1_2 -164.6(14) . . . . ?
O1_2 C1_2 C3_2 F5_2 -42(2) . . . . ?
C4_2 C1_2 C3_2 F5_2 -164.2(15) . . . . ?
C2_2 C1_2 C3_2 F5_2 76.8(16) . . . . ?
O1_2 C1_2 C3_2 F6_2 -164.2(19) . . . . ?
C4_2 C1_2 C3_2 F6_2 73.6(18) . . . . ?
C2_2 C1_2 C3_2 F6_2 -45.3(17) . . . . ?
O1_2 C1_2 C3_2 F4_2 77.6(16) . . . . ?
C4_2 C1_2 C3_2 F4_2 -44.6(13) . . . . ?
C2_2 C1_2 C3_2 F4_2 -163.5(10) . . . . ?
O1_2 C1_2 C4_2 F9_2 75.9(19) . . . . ?
C3_2 C1_2 C4_2 F9_2 -161.4(14) . . . . ?
C2_2 C1_2 C4_2 F9_2 -43.0(17) . . . . ?
O1_2 C1_2 C4_2 F8_2 -163.7(15) . . . . ?
C3_2 C1_2 C4_2 F8_2 -41.0(15) . . . . ?
C2_2 C1_2 C4_2 F8_2 77.4(14) . . . . ?
O1_2 C1_2 C4_2 F7_2 -45.1(19) . . . . ?
C3_2 C1_2 C4_2 F7_2 77.6(16) . . . . ?
C2_2 C1_2 C4_2 F7_2 -164.0(15) . . . . ?
Al1 O1_1 C1_1 C4_1 154(3) . . . . ?
Al1 O1_1 C1_1 C3_1 35(4) . . . . ?
Al1 O1_1 C1_1 C2_1 -86(3) . . . . ?
O1_1 C1_1 C2_1 F2_1 164.0(14) . . . . ?
C4_1 C1_1 C2_1 F2_1 -78.1(14) . . . . ?
C3_1 C1_1 C2_1 F2_1 42.1(14) . . . . ?
O1_1 C1_1 C2_1 F3_1 44.4(16) . . . . ?
C4_1 C1_1 C2_1 F3_1 162.3(13) . . . . ?
C3_1 C1_1 C2_1 F3_1 -77.6(13) . . . . ?
O1_1 C1_1 C2_1 F1_1 -73.8(13) . . . . ?
C4_1 C1_1 C2_1 F1_1 44.0(11) . . . . ?
C3_1 C1_1 C2_1 F1_1 164.2(8) . . . . ?
O1_1 C1_1 C3_1 F4_1 39.7(17) . . . . ?
C4_1 C1_1 C3_1 F4_1 -78.5(13) . . . . ?
C2_1 C1_1 C3_1 F4_1 161.1(12) . . . . ?
O1_1 C1_1 C3_1 F6_1 160.5(14) . . . . ?
C4_1 C1_1 C3_1 F6_1 42.3(11) . . . . ?
C2_1 C1_1 C3_1 F6_1 -78.1(11) . . . . ?
O1_1 C1_1 C3_1 F5_1 -79.5(14) . . . . ?
C4_1 C1_1 C3_1 F5_1 162.3(8) . . . . ?
C2_1 C1_1 C3_1 F5_1 41.9(11) . . . . ?
O1_1 C1_1 C4_1 F7_1 -76.9(15) . . . . ?
C3_1 C1_1 C4_1 F7_1 43.5(13) . . . . ?
C2_1 C1_1 C4_1 F7_1 163.6(11) . . . . ?
O1_1 C1_1 C4_1 F9_1 43.5(15) . . . . ?
C3_1 C1_1 C4_1 F9_1 163.9(10) . . . . ?
C2_1 C1_1 C4_1 F9_1 -75.9(12) . . . . ?
O1_1 C1_1 C4_1 F8_1 162.9(13) . . . . ?
C3_1 C1_1 C4_1 F8_1 -76.7(11) . . . . ?
C2_1 C1_1 C4_1 F8_1 43.4(12) . . . . ?
C1_2 O1_2 Al1 O1_2 138(3) . . . 8_656 ?
C1_2 O1_2 Al1 O1_2 8(6) . . . 11_466 ?
C1_2 O1_2 Al1 F1 -107(4) . . . . ?
C1_1 O1_1 Al1 O1_1 132(2) . . . 8_656 ?
C1_1 O1_1 Al1 O1_1 -4(5) . . . 11_466 ?
C1_1 O1_1 Al1 F1 -116(3) . . . . ?

_refine_diff_density_max         1.251
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.133

####################################################################### 
# 
# 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_p4n_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1952379'
loop_
_audit_author_name
_audit_author_address
'Jan Bohnenberger'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_p4n_a               
;
PROBLEM: Hirshfeld Test Diff for    O3       --N1       .       17.7 s.u.
RESPONSE: The NO position is crystallographically not distinguishable from the five CO positions. However, in order to obtain a correct sum formula, a nitrogen was refined.
;
# Added during the CSD deposition process: Monday 09 September 2019 12:46 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 Al F36 O4, C5 Mo N O6'
_chemical_formula_sum            'C21 Al F36 Mo N O10'
_chemical_formula_weight         1233.14

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'
N N 0.0061 0.0033 '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'
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

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

_cell_length_a                   13.7152(3)
_cell_length_b                   13.7152(3)
_cell_length_c                   9.5418(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1794.88(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      5.201
_cell_measurement_theta_max      66.213

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.632
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6925
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart ApexII Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22133
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.485
_diffrn_reflns_theta_max         33.106
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3368
_reflns_number_gt                3214
_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       'APEX2 v2013..6-2'
_computing_cell_refinement       'SAINT V8.38A (1, 2016)'
_computing_data_reduction        'SAINT V8.38A (1, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  ShelXle-861
_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)+(0.0310P)²+0.4941P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3368
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0565
_refine_ls_wR_factor_gt          0.0555
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
O1_1 O 0.68486(6) 0.33202(6) 0.10124(10) 0.01646(16) Uani 1 1 d . . . . .
C1_1 C 0.68712(9) 0.41628(8) 0.17460(13) 0.01495(19) Uani 1 1 d . . . . .
C2_1 C 0.58333(9) 0.43368(9) 0.23676(14) 0.0201(2) Uani 1 1 d . . . . .
F1_1 F 0.52207(6) 0.46509(7) 0.13834(10) 0.02754(19) Uani 1 1 d . . . . .
F2_1 F 0.58323(7) 0.49961(7) 0.34004(10) 0.02816(18) Uani 1 1 d . . . . .
F3_1 F 0.54640(7) 0.35116(7) 0.28811(10) 0.0299(2) Uani 1 1 d . . . . .
C3_1 C 0.76130(10) 0.41026(10) 0.29717(14) 0.0224(3) Uani 1 1 d . . . . .
F4_1 F 0.84442(7) 0.37027(8) 0.25397(11) 0.0316(2) Uani 1 1 d . . . . .
F5_1 F 0.72689(8) 0.35590(8) 0.40133(10) 0.0337(2) Uani 1 1 d . . . . .
F6_1 F 0.78316(7) 0.49842(8) 0.35130(10) 0.0307(2) Uani 1 1 d . . . . .
C4_1 C 0.71429(10) 0.50397(10) 0.07877(16) 0.0208(2) Uani 1 1 d . . . . .
F7_1 F 0.81009(7) 0.50756(7) 0.05698(11) 0.0290(2) Uani 1 1 d . . . . .
F8_1 F 0.68776(8) 0.58935(6) 0.13497(10) 0.0304(2) Uani 1 1 d . . . . .
F9_1 F 0.67128(7) 0.49644(7) -0.04561(9) 0.0305(2) Uani 1 1 d . . . . .
Mo1 Mo 0.250000 0.250000 0.37105(2) 0.01768(5) Uani 1 4 d S T P . .
N1 N 0.250000 0.250000 0.1564(3) 0.0273(4) Uani 1 4 d S T P . .
Al1 Al 0.750000 0.250000 0.000000 0.01234(11) Uani 1 4 d S T P . .
O1 O 0.250000 0.250000 0.7085(2) 0.0275(4) Uani 1 4 d S T P . .
C1 C 0.250000 0.250000 0.5909(3) 0.0188(4) Uani 1 4 d S T P . .
O2 O 0.34931(9) 0.46233(8) 0.37103(11) 0.0270(2) Uani 1 1 d . . . . .
C2 C 0.31435(10) 0.38810(10) 0.37123(13) 0.0196(2) Uani 1 1 d . . . . .
O3 O 0.250000 0.250000 0.0380(2) 0.0301(4) Uani 1 4 d S T P . .


_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
O1_1 C1_1 1.3514(14) . ?
O1_1 Al1 1.7312(9) . ?
C1_1 C3_1 1.5524(18) . ?
C1_1 C4_1 1.5561(18) . ?
C1_1 C2_1 1.5605(17) . ?
C2_1 F1_1 1.3316(16) . ?
C2_1 F3_1 1.3332(16) . ?
C2_1 F2_1 1.3375(15) . ?
C3_1 F5_1 1.3290(17) . ?
C3_1 F4_1 1.3305(16) . ?
C3_1 F6_1 1.3486(16) . ?
C4_1 F9_1 1.3293(17) . ?
C4_1 F7_1 1.3311(17) . ?
C4_1 F8_1 1.3383(16) . ?
Mo1 N1 2.049(3) . ?
Mo1 C2 2.0896(14) 2 ?
Mo1 C2 2.0896(14) 4 ?
Mo1 C2 2.0896(14) 3 ?
Mo1 C2 2.0897(14) . ?
Mo1 C1 2.098(2) . ?
N1 O3 1.129(3) . ?
O1 C1 1.122(3) . ?
O2 C2 1.1252(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_1 O1_1 Al1 146.39(8) . . ?
O1_1 C1_1 C3_1 111.09(10) . . ?
O1_1 C1_1 C4_1 111.23(10) . . ?
C3_1 C1_1 C4_1 109.08(10) . . ?
O1_1 C1_1 C2_1 107.86(10) . . ?
C3_1 C1_1 C2_1 108.64(10) . . ?
C4_1 C1_1 C2_1 108.88(10) . . ?
F1_1 C2_1 F3_1 107.10(11) . . ?
F1_1 C2_1 F2_1 107.48(10) . . ?
F3_1 C2_1 F2_1 107.63(11) . . ?
F1_1 C2_1 C1_1 110.91(11) . . ?
F3_1 C2_1 C1_1 110.87(10) . . ?
F2_1 C2_1 C1_1 112.61(11) . . ?
F5_1 C3_1 F4_1 107.75(11) . . ?
F5_1 C3_1 F6_1 107.19(11) . . ?
F4_1 C3_1 F6_1 107.32(12) . . ?
F5_1 C3_1 C1_1 111.13(11) . . ?
F4_1 C3_1 C1_1 110.49(11) . . ?
F6_1 C3_1 C1_1 112.74(10) . . ?
F9_1 C4_1 F7_1 107.55(13) . . ?
F9_1 C4_1 F8_1 107.76(11) . . ?
F7_1 C4_1 F8_1 107.37(12) . . ?
F9_1 C4_1 C1_1 111.00(11) . . ?
F7_1 C4_1 C1_1 110.90(11) . . ?
F8_1 C4_1 C1_1 112.07(12) . . ?
N1 Mo1 C2 90.04(4) . 2 ?
N1 Mo1 C2 90.04(4) . 4 ?
C2 Mo1 C2 90.0 2 4 ?
N1 Mo1 C2 90.04(4) . 3 ?
C2 Mo1 C2 90.0 2 3 ?
C2 Mo1 C2 179.91(7) 4 3 ?
N1 Mo1 C2 90.05(4) . . ?
C2 Mo1 C2 179.91(7) 2 . ?
C2 Mo1 C2 90.0 4 . ?
C2 Mo1 C2 90.0 3 . ?
N1 Mo1 C1 180.0 . . ?
C2 Mo1 C1 89.96(4) 2 . ?
C2 Mo1 C1 89.96(4) 4 . ?
C2 Mo1 C1 89.96(4) 3 . ?
C2 Mo1 C1 89.95(4) . . ?
O3 N1 Mo1 180.0 . . ?
O1_1 Al1 O1_1 112.16(6) 8_655 7_665 ?
O1_1 Al1 O1_1 108.14(3) 8_655 2_655 ?
O1_1 Al1 O1_1 108.14(3) 7_665 2_655 ?
O1_1 Al1 O1_1 108.15(3) 8_655 . ?
O1_1 Al1 O1_1 108.14(3) 7_665 . ?
O1_1 Al1 O1_1 112.16(6) 2_655 . ?
O1 C1 Mo1 180.0 . . ?
O2 C2 Mo1 179.73(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O1_1 C1_1 C3_1 -60.79(19) . . . . ?
Al1 O1_1 C1_1 C4_1 60.92(18) . . . . ?
Al1 O1_1 C1_1 C2_1 -179.75(12) . . . . ?
O1_1 C1_1 C2_1 F1_1 -76.16(13) . . . . ?
C3_1 C1_1 C2_1 F1_1 163.33(10) . . . . ?
C4_1 C1_1 C2_1 F1_1 44.65(14) . . . . ?
O1_1 C1_1 C2_1 F3_1 42.70(14) . . . . ?
C3_1 C1_1 C2_1 F3_1 -77.81(13) . . . . ?
C4_1 C1_1 C2_1 F3_1 163.51(11) . . . . ?
O1_1 C1_1 C2_1 F2_1 163.35(11) . . . . ?
C3_1 C1_1 C2_1 F2_1 42.84(14) . . . . ?
C4_1 C1_1 C2_1 F2_1 -75.84(13) . . . . ?
O1_1 C1_1 C3_1 F5_1 -74.66(13) . . . . ?
C4_1 C1_1 C3_1 F5_1 162.38(11) . . . . ?
C2_1 C1_1 C3_1 F5_1 43.83(14) . . . . ?
O1_1 C1_1 C3_1 F4_1 44.89(15) . . . . ?
C4_1 C1_1 C3_1 F4_1 -78.06(13) . . . . ?
C2_1 C1_1 C3_1 F4_1 163.38(11) . . . . ?
O1_1 C1_1 C3_1 F6_1 164.97(11) . . . . ?
C4_1 C1_1 C3_1 F6_1 42.02(15) . . . . ?
C2_1 C1_1 C3_1 F6_1 -76.54(14) . . . . ?
O1_1 C1_1 C4_1 F9_1 39.79(15) . . . . ?
C3_1 C1_1 C4_1 F9_1 162.66(11) . . . . ?
C2_1 C1_1 C4_1 F9_1 -78.94(13) . . . . ?
O1_1 C1_1 C4_1 F7_1 -79.70(14) . . . . ?
C3_1 C1_1 C4_1 F7_1 43.17(15) . . . . ?
C2_1 C1_1 C4_1 F7_1 161.58(11) . . . . ?
O1_1 C1_1 C4_1 F8_1 160.33(11) . . . . ?
C3_1 C1_1 C4_1 F8_1 -76.80(13) . . . . ?
C2_1 C1_1 C4_1 F8_1 41.61(14) . . . . ?
C1_1 O1_1 Al1 O1_1 -157.49(17) . . . 8_655 ?
C1_1 O1_1 Al1 O1_1 -35.81(13) . . . 7_665 ?
C1_1 O1_1 Al1 O1_1 83.35(15) . . . 2_655 ?

_refine_diff_density_max         0.572
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_p-1_a
_database_code_depnum_ccdc_archive 'CCDC 1952382'
loop_
_audit_author_name
_audit_author_address
'Jan Bohnenberger'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 Al2 F55 O6, C12 F18 O6 W'
_chemical_formula_sum            'C36 Al2 F73 O12 W'
_chemical_formula_weight         2249.17

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'
O O 0.0106 0.0060 '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'
W W -0.8490 6.8722 '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                   11.5888(8)
_cell_length_b                   11.5986(8)
_cell_length_c                   12.7755(8)
_cell_angle_alpha                82.965(2)
_cell_angle_beta                 67.136(2)
_cell_angle_gamma                87.863(2)
_cell_volume                     1570.27(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      4.666
_cell_measurement_theta_max      54.092

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.378
_exptl_crystal_F_000             1069
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    2.141
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6953
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart ApexII Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37611
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.742
_diffrn_reflns_theta_max         27.160
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6968
_reflns_number_gt                6615
_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       'APEX2 v2013..6-2'
_computing_cell_refinement       'SAINT V8.38A (1, 2016)'
_computing_data_reduction        'SAINT V8.38A (1, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  ShelXle-861
_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)+(0.0285P)²+1.0702P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6968
_refine_ls_number_parameters     562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0548
_refine_ls_wR_factor_gt          0.0532
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_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
O1_4 O 0.88536(15) 0.57289(15) 0.94077(14) 0.0199(4) Uani 1 1 d . . . . .
C1_4 C 0.8207(2) 0.5971(2) 0.8694(2) 0.0176(5) Uani 1 1 d . . . . .
C2_4 C 0.8503(2) 0.7257(2) 0.8146(2) 0.0227(5) Uani 1 1 d . . . . .
F1_4 F 0.85088(16) 0.79209(13) 0.89167(14) 0.0340(4) Uani 1 1 d . . . . .
F2_4 F 0.76727(16) 0.76510(14) 0.77249(14) 0.0344(4) Uani 1 1 d . . . . .
F3_4 F 0.96325(15) 0.73354(14) 0.73121(14) 0.0352(4) Uani 1 1 d . . . . .
C3_4 C 0.8624(2) 0.5133(2) 0.7765(2) 0.0217(5) Uani 1 1 d . . . . .
F4_4 F 0.81992(17) 0.40629(13) 0.82406(15) 0.0356(4) Uani 1 1 d . . . . .
F5_4 F 0.98629(14) 0.50739(14) 0.73070(13) 0.0307(4) Uani 1 1 d . . . . .
F6_4 F 0.82119(15) 0.54472(13) 0.69455(13) 0.0288(4) Uani 1 1 d . . . . .
C4_4 C 0.6790(2) 0.5810(3) 0.9463(2) 0.0308(6) Uani 1 1 d . . . . .
F7_4 F 0.66095(16) 0.48446(18) 1.01771(16) 0.0512(5) Uani 1 1 d . . . . .
F8_4 F 0.61144(14) 0.57449(17) 0.88362(15) 0.0412(4) Uani 1 1 d . . . . .
F9_4 F 0.63809(15) 0.66897(19) 1.00770(14) 0.0465(5) Uani 1 1 d . . . . .
O1_3 O 0.40760(14) -0.01023(13) 0.74167(13) 0.0139(3) Uani 1 1 d . . . . .
C1_3 C 0.3082(2) -0.05850(19) 0.83233(18) 0.0142(5) Uani 1 1 d . . . . .
C2_3 C 0.2534(2) 0.0284(2) 0.9234(2) 0.0190(5) Uani 1 1 d . . . . .
F1_3 F 0.32806(14) 0.03791(13) 0.97900(12) 0.0252(3) Uani 1 1 d . . . . .
F2_3 F 0.14013(13) -0.00552(13) 1.00053(12) 0.0260(3) Uani 1 1 d . . . . .
F3_3 F 0.24311(13) 0.13328(12) 0.87328(12) 0.0234(3) Uani 1 1 d . . . . .
C3_3 C 0.2037(2) -0.0941(2) 0.7936(2) 0.0190(5) Uani 1 1 d . . . . .
F4_3 F 0.25414(13) -0.13441(13) 0.69281(12) 0.0249(3) Uani 1 1 d . . . . .
F5_3 F 0.13247(13) -0.00470(13) 0.78387(13) 0.0249(3) Uani 1 1 d . . . . .
F6_3 F 0.12737(13) -0.17832(13) 0.86774(12) 0.0251(3) Uani 1 1 d . . . . .
C4_3 C 0.3552(2) -0.1678(2) 0.88698(19) 0.0177(5) Uani 1 1 d . . . . .
F7_3 F 0.37237(13) -0.25611(12) 0.82378(12) 0.0225(3) Uani 1 1 d . . . . .
F8_3 F 0.27302(14) -0.20587(13) 0.99213(11) 0.0246(3) Uani 1 1 d . . . . .
F9_3 F 0.46309(13) -0.14756(12) 0.89396(12) 0.0224(3) Uani 1 1 d . . . . .
O1_2 O 0.60341(14) 0.14009(14) 0.59216(13) 0.0156(3) Uani 1 1 d . . . . .
C1_2 C 0.6661(2) 0.1955(2) 0.6430(2) 0.0164(5) Uani 1 1 d . . . . .
C2_2 C 0.6936(3) 0.1107(2) 0.7333(2) 0.0264(6) Uani 1 1 d . . . . .
F1_2 F 0.59145(16) 0.09405(16) 0.82977(13) 0.0373(4) Uani 1 1 d . . . . .
F2_2 F 0.78490(16) 0.14982(15) 0.75969(14) 0.0348(4) Uani 1 1 d . . . . .
F3_2 F 0.72834(18) 0.00782(14) 0.69603(16) 0.0383(4) Uani 1 1 d . . . . .
C3_2 C 0.7916(2) 0.2423(2) 0.5472(2) 0.0223(5) Uani 1 1 d . . . . .
F4_2 F 0.77327(14) 0.29331(13) 0.45584(12) 0.0284(3) Uani 1 1 d . . . . .
F5_2 F 0.87115(14) 0.15615(14) 0.51376(14) 0.0329(4) Uani 1 1 d . . . . .
F6_2 F 0.84648(14) 0.32080(13) 0.58211(13) 0.0289(4) Uani 1 1 d . . . . .
C4_2 C 0.5885(2) 0.2992(2) 0.7003(2) 0.0241(6) Uani 1 1 d . . . . .
F7_2 F 0.59474(15) 0.38946(13) 0.62346(15) 0.0342(4) Uani 1 1 d . . . . .
F8_2 F 0.62567(15) 0.33463(15) 0.77774(14) 0.0366(4) Uani 1 1 d . . . . .
F9_2 F 0.46783(13) 0.26731(14) 0.75398(13) 0.0296(4) Uani 1 1 d . . . . .
O1_1 O 0.34192(15) 0.17016(14) 0.60971(13) 0.0156(3) Uani 1 1 d . . . . .
C1_1 C 0.2984(2) 0.2464(2) 0.54461(19) 0.0148(5) Uani 1 1 d . . . . .
C2_1 C 0.3936(2) 0.2626(2) 0.4180(2) 0.0173(5) Uani 1 1 d . . . . .
F1_1 F 0.50984(12) 0.26708(13) 0.41490(11) 0.0230(3) Uani 1 1 d . . . . .
F2_1 F 0.37518(13) 0.35911(12) 0.35884(12) 0.0234(3) Uani 1 1 d . . . . .
F3_1 F 0.38701(13) 0.17263(13) 0.36491(11) 0.0230(3) Uani 1 1 d . . . . .
C3_1 C 0.1715(2) 0.2001(2) 0.5513(2) 0.0208(5) Uani 1 1 d . . . . .
F4_1 F 0.08099(13) 0.21235(13) 0.65297(12) 0.0262(3) Uani 1 1 d . . . . .
F5_1 F 0.17884(15) 0.08785(13) 0.53857(13) 0.0289(3) Uani 1 1 d . . . . .
F6_1 F 0.13646(14) 0.25609(14) 0.47107(13) 0.0303(4) Uani 1 1 d . . . . .
C4_1 C 0.2786(2) 0.3658(2) 0.5922(2) 0.0201(5) Uani 1 1 d . . . . .
F7_1 F 0.22482(14) 0.35088(13) 0.70694(12) 0.0262(3) Uani 1 1 d . . . . .
F8_1 F 0.20528(14) 0.43550(13) 0.55489(13) 0.0300(4) Uani 1 1 d . . . . .
F9_1 F 0.38701(14) 0.42051(12) 0.56409(13) 0.0262(3) Uani 1 1 d . . . . .
W1 W 1.000000 0.500000 1.000000 0.01397(5) Uani 1 2 d S . P . .
O1 O 0.99593(16) 0.74242(15) 1.10563(14) 0.0219(4) Uani 1 1 d . . . . .
C1 C 0.9991(2) 0.6584(2) 1.07023(19) 0.0168(5) Uani 1 1 d . . . . .
F1 F 0.500000 0.000000 0.500000 0.0129(4) Uani 1 2 d S . P . .
Al1 Al 0.46021(6) 0.08201(6) 0.61737(5) 0.01070(13) Uani 1 1 d . . . . .
C2 C 1.1552(2) 0.5573(2) 0.8434(2) 0.0178(5) Uani 1 1 d . . . . .
O2 O 1.23485(17) 0.58618(16) 0.76224(15) 0.0266(4) 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
O1_4 C1_4 1.387(3) . ?
O1_4 W1 1.8955(16) . ?
C1_4 C3_4 1.546(3) . ?
C1_4 C4_4 1.556(3) . ?
C1_4 C2_4 1.558(3) . ?
C2_4 F2_4 1.318(3) . ?
C2_4 F1_4 1.324(3) . ?
C2_4 F3_4 1.326(3) . ?
C3_4 F6_4 1.319(3) . ?
C3_4 F5_4 1.326(3) . ?
C3_4 F4_4 1.334(3) . ?
C4_4 F7_4 1.322(3) . ?
C4_4 F9_4 1.323(4) . ?
C4_4 F8_4 1.329(3) . ?
O1_3 C1_3 1.354(3) . ?
O1_3 Al1 1.7083(16) . ?
C1_3 C4_3 1.555(3) . ?
C1_3 C3_3 1.561(3) . ?
C1_3 C2_3 1.561(3) . ?
C2_3 F3_3 1.327(3) . ?
C2_3 F1_3 1.330(3) . ?
C2_3 F2_3 1.337(3) . ?
C3_3 F5_3 1.325(3) . ?
C3_3 F4_3 1.327(3) . ?
C3_3 F6_3 1.349(3) . ?
C4_3 F9_3 1.319(3) . ?
C4_3 F8_3 1.341(3) . ?
C4_3 F7_3 1.343(3) . ?
O1_2 C1_2 1.366(3) . ?
O1_2 Al1 1.7106(16) . ?
C1_2 C2_2 1.545(3) . ?
C1_2 C4_2 1.554(4) . ?
C1_2 C3_2 1.556(3) . ?
C2_2 F3_2 1.329(3) . ?
C2_2 F1_2 1.335(3) . ?
C2_2 F2_2 1.338(3) . ?
C3_2 F5_2 1.327(3) . ?
C3_2 F4_2 1.331(3) . ?
C3_2 F6_2 1.340(3) . ?
C4_2 F7_2 1.328(3) . ?
C4_2 F8_2 1.333(3) . ?
C4_2 F9_2 1.339(3) . ?
O1_1 C1_1 1.357(3) . ?
O1_1 Al1 1.7057(17) . ?
C1_1 C3_1 1.551(3) . ?
C1_1 C4_1 1.553(3) . ?
C1_1 C2_1 1.556(3) . ?
C2_1 F2_1 1.331(3) . ?
C2_1 F3_1 1.332(3) . ?
C2_1 F1_1 1.335(3) . ?
C3_1 F5_1 1.328(3) . ?
C3_1 F6_1 1.334(3) . ?
C3_1 F4_1 1.335(3) . ?
C4_1 F9_1 1.328(3) . ?
C4_1 F8_1 1.331(3) . ?
C4_1 F7_1 1.343(3) . ?
W1 C1 2.139(3) 2_767 ?
W1 C1 2.139(3) . ?
W1 C2 2.155(2) 2_767 ?
W1 C2 2.155(2) . ?
O1 C1 1.117(3) . ?
F1 Al1 1.7735(6) 2_656 ?
F1 Al1 1.7735(6) . ?
C2 O2 1.111(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_4 O1_4 W1 159.09(16) . . ?
O1_4 C1_4 C3_4 109.64(19) . . ?
O1_4 C1_4 C4_4 106.73(19) . . ?
C3_4 C1_4 C4_4 111.2(2) . . ?
O1_4 C1_4 C2_4 107.60(19) . . ?
C3_4 C1_4 C2_4 111.0(2) . . ?
C4_4 C1_4 C2_4 110.6(2) . . ?
F2_4 C2_4 F1_4 109.3(2) . . ?
F2_4 C2_4 F3_4 108.9(2) . . ?
F1_4 C2_4 F3_4 107.4(2) . . ?
F2_4 C2_4 C1_4 110.9(2) . . ?
F1_4 C2_4 C1_4 110.3(2) . . ?
F3_4 C2_4 C1_4 110.0(2) . . ?
F6_4 C3_4 F5_4 109.0(2) . . ?
F6_4 C3_4 F4_4 108.7(2) . . ?
F5_4 C3_4 F4_4 106.7(2) . . ?
F6_4 C3_4 C1_4 112.4(2) . . ?
F5_4 C3_4 C1_4 110.23(19) . . ?
F4_4 C3_4 C1_4 109.6(2) . . ?
F7_4 C4_4 F9_4 108.0(2) . . ?
F7_4 C4_4 F8_4 108.6(2) . . ?
F9_4 C4_4 F8_4 108.6(2) . . ?
F7_4 C4_4 C1_4 109.9(2) . . ?
F9_4 C4_4 C1_4 110.5(2) . . ?
F8_4 C4_4 C1_4 111.1(2) . . ?
C1_3 O1_3 Al1 147.60(15) . . ?
O1_3 C1_3 C4_3 107.67(18) . . ?
O1_3 C1_3 C3_3 110.73(18) . . ?
C4_3 C1_3 C3_3 109.85(19) . . ?
O1_3 C1_3 C2_3 110.52(18) . . ?
C4_3 C1_3 C2_3 108.80(18) . . ?
C3_3 C1_3 C2_3 109.24(19) . . ?
F3_3 C2_3 F1_3 107.7(2) . . ?
F3_3 C2_3 F2_3 108.16(19) . . ?
F1_3 C2_3 F2_3 107.97(19) . . ?
F3_3 C2_3 C1_3 110.41(19) . . ?
F1_3 C2_3 C1_3 110.77(19) . . ?
F2_3 C2_3 C1_3 111.72(19) . . ?
F5_3 C3_3 F4_3 107.96(19) . . ?
F5_3 C3_3 F6_3 107.28(19) . . ?
F4_3 C3_3 F6_3 107.17(19) . . ?
F5_3 C3_3 C1_3 111.5(2) . . ?
F4_3 C3_3 C1_3 110.37(19) . . ?
F6_3 C3_3 C1_3 112.30(19) . . ?
F9_3 C4_3 F8_3 108.11(19) . . ?
F9_3 C4_3 F7_3 107.39(19) . . ?
F8_3 C4_3 F7_3 106.51(18) . . ?
F9_3 C4_3 C1_3 111.59(19) . . ?
F8_3 C4_3 C1_3 112.40(19) . . ?
F7_3 C4_3 C1_3 110.58(19) . . ?
C1_2 O1_2 Al1 142.06(15) . . ?
O1_2 C1_2 C2_2 110.78(19) . . ?
O1_2 C1_2 C4_2 110.38(19) . . ?
C2_2 C1_2 C4_2 109.7(2) . . ?
O1_2 C1_2 C3_2 107.20(18) . . ?
C2_2 C1_2 C3_2 109.6(2) . . ?
C4_2 C1_2 C3_2 109.15(19) . . ?
F3_2 C2_2 F1_2 107.8(2) . . ?
F3_2 C2_2 F2_2 107.5(2) . . ?
F1_2 C2_2 F2_2 107.6(2) . . ?
F3_2 C2_2 C1_2 110.9(2) . . ?
F1_2 C2_2 C1_2 110.5(2) . . ?
F2_2 C2_2 C1_2 112.3(2) . . ?
F5_2 C3_2 F4_2 107.5(2) . . ?
F5_2 C3_2 F6_2 108.2(2) . . ?
F4_2 C3_2 F6_2 107.4(2) . . ?
F5_2 C3_2 C1_2 110.6(2) . . ?
F4_2 C3_2 C1_2 111.0(2) . . ?
F6_2 C3_2 C1_2 111.9(2) . . ?
F7_2 C4_2 F8_2 108.1(2) . . ?
F7_2 C4_2 F9_2 107.4(2) . . ?
F8_2 C4_2 F9_2 107.5(2) . . ?
F7_2 C4_2 C1_2 111.5(2) . . ?
F8_2 C4_2 C1_2 112.6(2) . . ?
F9_2 C4_2 C1_2 109.5(2) . . ?
C1_1 O1_1 Al1 147.89(15) . . ?
O1_1 C1_1 C3_1 108.85(18) . . ?
O1_1 C1_1 C4_1 108.83(19) . . ?
C3_1 C1_1 C4_1 109.53(19) . . ?
O1_1 C1_1 C2_1 110.90(18) . . ?
C3_1 C1_1 C2_1 109.99(19) . . ?
C4_1 C1_1 C2_1 108.73(19) . . ?
F2_1 C2_1 F3_1 108.13(19) . . ?
F2_1 C2_1 F1_1 107.89(19) . . ?
F3_1 C2_1 F1_1 107.52(18) . . ?
F2_1 C2_1 C1_1 113.13(18) . . ?
F3_1 C2_1 C1_1 110.38(19) . . ?
F1_1 C2_1 C1_1 109.62(19) . . ?
F5_1 C3_1 F6_1 108.0(2) . . ?
F5_1 C3_1 F4_1 107.57(19) . . ?
F6_1 C3_1 F4_1 107.8(2) . . ?
F5_1 C3_1 C1_1 110.5(2) . . ?
F6_1 C3_1 C1_1 112.13(19) . . ?
F4_1 C3_1 C1_1 110.6(2) . . ?
F9_1 C4_1 F8_1 108.18(19) . . ?
F9_1 C4_1 F7_1 106.9(2) . . ?
F8_1 C4_1 F7_1 107.42(19) . . ?
F9_1 C4_1 C1_1 111.25(19) . . ?
F8_1 C4_1 C1_1 112.6(2) . . ?
F7_1 C4_1 C1_1 110.26(19) . . ?
O1_4 W1 O1_4 180.0 2_767 . ?
O1_4 W1 C1 86.34(8) 2_767 2_767 ?
O1_4 W1 C1 93.66(8) . 2_767 ?
O1_4 W1 C1 93.66(8) 2_767 . ?
O1_4 W1 C1 86.34(8) . . ?
C1 W1 C1 180.00(12) 2_767 . ?
O1_4 W1 C2 90.78(8) 2_767 2_767 ?
O1_4 W1 C2 89.22(8) . 2_767 ?
C1 W1 C2 92.64(9) 2_767 2_767 ?
C1 W1 C2 87.36(9) . 2_767 ?
O1_4 W1 C2 89.22(8) 2_767 . ?
O1_4 W1 C2 90.78(8) . . ?
C1 W1 C2 87.36(9) 2_767 . ?
C1 W1 C2 92.64(9) . . ?
C2 W1 C2 180.0 2_767 . ?
O1 C1 W1 177.8(2) . . ?
Al1 F1 Al1 180.0 2_656 . ?
O1_1 Al1 O1_3 109.93(8) . . ?
O1_1 Al1 O1_2 120.16(9) . . ?
O1_3 Al1 O1_2 111.10(8) . . ?
O1_1 Al1 F1 105.07(6) . . ?
O1_3 Al1 F1 109.08(6) . . ?
O1_2 Al1 F1 100.46(6) . . ?
O2 C2 W1 179.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 O1_4 C1_4 C3_4 1.8(5) . . . . ?
W1 O1_4 C1_4 C4_4 122.4(4) . . . . ?
W1 O1_4 C1_4 C2_4 -118.9(4) . . . . ?
O1_4 C1_4 C2_4 F2_4 -162.18(19) . . . . ?
C3_4 C1_4 C2_4 F2_4 77.9(2) . . . . ?
C4_4 C1_4 C2_4 F2_4 -46.0(3) . . . . ?
O1_4 C1_4 C2_4 F1_4 -41.0(3) . . . . ?
C3_4 C1_4 C2_4 F1_4 -160.9(2) . . . . ?
C4_4 C1_4 C2_4 F1_4 75.2(3) . . . . ?
O1_4 C1_4 C2_4 F3_4 77.3(2) . . . . ?
C3_4 C1_4 C2_4 F3_4 -42.6(3) . . . . ?
C4_4 C1_4 C2_4 F3_4 -166.5(2) . . . . ?
O1_4 C1_4 C3_4 F6_4 -168.8(2) . . . . ?
C4_4 C1_4 C3_4 F6_4 73.4(3) . . . . ?
C2_4 C1_4 C3_4 F6_4 -50.1(3) . . . . ?
O1_4 C1_4 C3_4 F5_4 -47.0(3) . . . . ?
C4_4 C1_4 C3_4 F5_4 -164.8(2) . . . . ?
C2_4 C1_4 C3_4 F5_4 71.8(2) . . . . ?
O1_4 C1_4 C3_4 F4_4 70.2(2) . . . . ?
C4_4 C1_4 C3_4 F4_4 -47.6(3) . . . . ?
C2_4 C1_4 C3_4 F4_4 -171.07(19) . . . . ?
O1_4 C1_4 C4_4 F7_4 -44.6(3) . . . . ?
C3_4 C1_4 C4_4 F7_4 74.9(3) . . . . ?
C2_4 C1_4 C4_4 F7_4 -161.4(2) . . . . ?
O1_4 C1_4 C4_4 F9_4 74.5(3) . . . . ?
C3_4 C1_4 C4_4 F9_4 -165.9(2) . . . . ?
C2_4 C1_4 C4_4 F9_4 -42.2(3) . . . . ?
O1_4 C1_4 C4_4 F8_4 -164.8(2) . . . . ?
C3_4 C1_4 C4_4 F8_4 -45.3(3) . . . . ?
C2_4 C1_4 C4_4 F8_4 78.4(3) . . . . ?
Al1 O1_3 C1_3 C4_3 162.3(2) . . . . ?
Al1 O1_3 C1_3 C3_3 42.2(4) . . . . ?
Al1 O1_3 C1_3 C2_3 -79.0(3) . . . . ?
O1_3 C1_3 C2_3 F3_3 45.5(3) . . . . ?
C4_3 C1_3 C2_3 F3_3 163.54(19) . . . . ?
C3_3 C1_3 C2_3 F3_3 -76.5(2) . . . . ?
O1_3 C1_3 C2_3 F1_3 -73.7(2) . . . . ?
C4_3 C1_3 C2_3 F1_3 44.4(2) . . . . ?
C3_3 C1_3 C2_3 F1_3 164.27(18) . . . . ?
O1_3 C1_3 C2_3 F2_3 165.93(19) . . . . ?
C4_3 C1_3 C2_3 F2_3 -76.1(2) . . . . ?
C3_3 C1_3 C2_3 F2_3 43.9(3) . . . . ?
O1_3 C1_3 C3_3 F5_3 -82.8(2) . . . . ?
C4_3 C1_3 C3_3 F5_3 158.37(18) . . . . ?
C2_3 C1_3 C3_3 F5_3 39.1(2) . . . . ?
O1_3 C1_3 C3_3 F4_3 37.2(3) . . . . ?
C4_3 C1_3 C3_3 F4_3 -81.6(2) . . . . ?
C2_3 C1_3 C3_3 F4_3 159.12(19) . . . . ?
O1_3 C1_3 C3_3 F6_3 156.69(19) . . . . ?
C4_3 C1_3 C3_3 F6_3 37.9(3) . . . . ?
C2_3 C1_3 C3_3 F6_3 -81.4(2) . . . . ?
O1_3 C1_3 C4_3 F9_3 43.2(2) . . . . ?
C3_3 C1_3 C4_3 F9_3 163.84(18) . . . . ?
C2_3 C1_3 C4_3 F9_3 -76.6(2) . . . . ?
O1_3 C1_3 C4_3 F8_3 164.83(18) . . . . ?
C3_3 C1_3 C4_3 F8_3 -74.5(2) . . . . ?
C2_3 C1_3 C4_3 F8_3 45.0(3) . . . . ?
O1_3 C1_3 C4_3 F7_3 -76.3(2) . . . . ?
C3_3 C1_3 C4_3 F7_3 44.4(2) . . . . ?
C2_3 C1_3 C4_3 F7_3 163.91(18) . . . . ?
Al1 O1_2 C1_2 C2_2 72.4(3) . . . . ?
Al1 O1_2 C1_2 C4_2 -49.3(3) . . . . ?
Al1 O1_2 C1_2 C3_2 -168.10(19) . . . . ?
O1_2 C1_2 C2_2 F3_2 40.7(3) . . . . ?
C4_2 C1_2 C2_2 F3_2 162.8(2) . . . . ?
C3_2 C1_2 C2_2 F3_2 -77.4(3) . . . . ?
O1_2 C1_2 C2_2 F1_2 -78.7(3) . . . . ?
C4_2 C1_2 C2_2 F1_2 43.4(3) . . . . ?
C3_2 C1_2 C2_2 F1_2 163.2(2) . . . . ?
O1_2 C1_2 C2_2 F2_2 161.1(2) . . . . ?
C4_2 C1_2 C2_2 F2_2 -76.8(3) . . . . ?
C3_2 C1_2 C2_2 F2_2 43.0(3) . . . . ?
O1_2 C1_2 C3_2 F5_2 -74.1(2) . . . . ?
C2_2 C1_2 C3_2 F5_2 46.2(3) . . . . ?
C4_2 C1_2 C3_2 F5_2 166.4(2) . . . . ?
O1_2 C1_2 C3_2 F4_2 45.2(3) . . . . ?
C2_2 C1_2 C3_2 F4_2 165.5(2) . . . . ?
C4_2 C1_2 C3_2 F4_2 -74.4(2) . . . . ?
O1_2 C1_2 C3_2 F6_2 165.2(2) . . . . ?
C2_2 C1_2 C3_2 F6_2 -74.5(3) . . . . ?
C4_2 C1_2 C3_2 F6_2 45.7(3) . . . . ?
O1_2 C1_2 C4_2 F7_2 -76.6(2) . . . . ?
C2_2 C1_2 C4_2 F7_2 161.0(2) . . . . ?
C3_2 C1_2 C4_2 F7_2 41.0(3) . . . . ?
O1_2 C1_2 C4_2 F8_2 161.65(19) . . . . ?
C2_2 C1_2 C4_2 F8_2 39.3(3) . . . . ?
C3_2 C1_2 C4_2 F8_2 -80.8(3) . . . . ?
O1_2 C1_2 C4_2 F9_2 42.2(3) . . . . ?
C2_2 C1_2 C4_2 F9_2 -80.2(2) . . . . ?
C3_2 C1_2 C4_2 F9_2 159.7(2) . . . . ?
Al1 O1_1 C1_1 C3_1 123.4(3) . . . . ?
Al1 O1_1 C1_1 C4_1 -117.3(3) . . . . ?
Al1 O1_1 C1_1 C2_1 2.3(4) . . . . ?
O1_1 C1_1 C2_1 F2_1 -160.99(19) . . . . ?
C3_1 C1_1 C2_1 F2_1 78.6(2) . . . . ?
C4_1 C1_1 C2_1 F2_1 -41.4(3) . . . . ?
O1_1 C1_1 C2_1 F3_1 77.7(2) . . . . ?
C3_1 C1_1 C2_1 F3_1 -42.7(2) . . . . ?
C4_1 C1_1 C2_1 F3_1 -162.68(19) . . . . ?
O1_1 C1_1 C2_1 F1_1 -40.5(3) . . . . ?
C3_1 C1_1 C2_1 F1_1 -161.00(19) . . . . ?
C4_1 C1_1 C2_1 F1_1 79.1(2) . . . . ?
O1_1 C1_1 C3_1 F5_1 -45.6(2) . . . . ?
C4_1 C1_1 C3_1 F5_1 -164.52(19) . . . . ?
C2_1 C1_1 C3_1 F5_1 76.0(2) . . . . ?
O1_1 C1_1 C3_1 F6_1 -166.26(19) . . . . ?
C4_1 C1_1 C3_1 F6_1 74.9(2) . . . . ?
C2_1 C1_1 C3_1 F6_1 -44.6(3) . . . . ?
O1_1 C1_1 C3_1 F4_1 73.4(2) . . . . ?
C4_1 C1_1 C3_1 F4_1 -45.5(3) . . . . ?
C2_1 C1_1 C3_1 F4_1 -164.91(19) . . . . ?
O1_1 C1_1 C4_1 F9_1 75.6(2) . . . . ?
C3_1 C1_1 C4_1 F9_1 -165.47(19) . . . . ?
C2_1 C1_1 C4_1 F9_1 -45.3(3) . . . . ?
O1_1 C1_1 C4_1 F8_1 -162.73(18) . . . . ?
C3_1 C1_1 C4_1 F8_1 -43.8(3) . . . . ?
C2_1 C1_1 C4_1 F8_1 76.4(2) . . . . ?
O1_1 C1_1 C4_1 F7_1 -42.8(3) . . . . ?
C3_1 C1_1 C4_1 F7_1 76.1(2) . . . . ?
C2_1 C1_1 C4_1 F7_1 -163.66(19) . . . . ?
C1_4 O1_4 W1 C1 -25.5(4) . . . 2_767 ?
C1_4 O1_4 W1 C1 154.5(4) . . . . ?
C1_4 O1_4 W1 C2 -118.1(4) . . . 2_767 ?
C1_4 O1_4 W1 C2 61.9(4) . . . . ?
C1_1 O1_1 Al1 O1_3 -165.9(3) . . . . ?
C1_1 O1_1 Al1 O1_2 63.3(3) . . . . ?
C1_1 O1_1 Al1 F1 -48.6(3) . . . . ?
C1_3 O1_3 Al1 O1_1 15.5(3) . . . . ?
C1_3 O1_3 Al1 O1_2 150.9(3) . . . . ?
C1_3 O1_3 Al1 F1 -99.2(3) . . . . ?
C1_2 O1_2 Al1 O1_1 80.0(3) . . . . ?
C1_2 O1_2 Al1 O1_3 -50.3(3) . . . . ?
C1_2 O1_2 Al1 F1 -165.6(2) . . . . ?

_refine_diff_density_max         0.959
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_p-1_crystscale_a
_database_code_depnum_ccdc_archive 'CCDC 1952387'
loop_
_audit_author_name
_audit_author_address
'Jan Bohnenberger'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_p-1_crystscale_a    
;
PROBLEM: Atom F3_8            has ADP max/min Ratio .....       19.6 prolat
RESPONSE: The description of the disorder of the OC(CF3)3-Group could not be improved by adding more CF3 groups. (R-value and C-C bond accuracy did not improve)
;
_vrf_PLAT213_p-1_crystscale_a_2  
;
PROBLEM: Atom F7_8            has ADP max/min Ratio .....        6.0 prolat
RESPONSE: The description of the disorder of the OC(CF3)3-Group could not be improved by adding more CF3 groups. (R-value and C-C bond accuracy did not improve)
;
_vrf_PLAT213_p-1_crystscale_a_3  
;
PROBLEM: Atom F9_8            has ADP max/min Ratio .....       10.5 prolat
RESPONSE: The description of the disorder of the OC(CF3)3-Group could not be improved by adding more CF3 groups. (R-value and C-C bond accuracy did not improve)
;
# Added during the CSD deposition process: Monday 09 September 2019 12:46 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 Al2 F55 O6, C8 Cl3 O8 W2'
_chemical_formula_sum            'C32 Al2 Cl3 F55 O14 W2'
_chemical_formula_weight         2181.33

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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                   11.3269(6)
_cell_length_b                   12.2795(6)
_cell_length_c                   23.4349(11)
_cell_angle_alpha                76.8830(10)
_cell_angle_beta                 86.1610(10)
_cell_angle_gamma                66.4850(10)
_cell_volume                     2909.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9854
_cell_measurement_theta_min      4.353
_cell_measurement_theta_max      57.350

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.490
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    4.354
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6023
_exptl_absorpt_correction_T_max  0.7224
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart ApexII Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76325
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.892
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14432
_reflns_number_gt                12637
_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       'APEX2 v2013..6-2'
_computing_cell_refinement       'SAINT V8.38A (1, 2016)'
_computing_data_reduction        'SAINT V8.38A (1, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  ShelXle-861
_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)+(0.0144P)²+3.2510P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14432
_refine_ls_number_parameters     1206
_refine_ls_number_restraints     9027
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0406
_refine_ls_wR_factor_gt          0.0382
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      0.932
_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
O1_8 O 0.538(3) 0.216(3) 0.4495(18) 0.0287(6) Uani 0.146(3) 1 d D U P A 2
C1_8 C 0.6496(16) 0.2160(12) 0.4263(7) 0.023(3) Uani 0.146(3) 1 d D U P A 2
C2_8 C 0.6258(16) 0.3381(14) 0.3828(7) 0.034(4) Uani 0.146(3) 1 d D U P A 2
F1_8 F 0.5727(17) 0.3412(17) 0.3336(5) 0.066(5) Uani 0.146(3) 1 d D U P A 2
F2_8 F 0.7321(15) 0.359(2) 0.3731(7) 0.043(4) Uani 0.146(3) 1 d D U P A 2
F3_8 F 0.5397(15) 0.4299(11) 0.4036(8) 0.057(4) Uani 0.146(3) 1 d D U P A 2
C3_8 C 0.7381(15) 0.2058(13) 0.4776(6) 0.032(3) Uani 0.146(3) 1 d D U P A 2
F4_8 F 0.7291(10) 0.1223(11) 0.5222(4) 0.031(3) Uani 0.146(3) 1 d D U P A 2
F5_8 F 0.6855(15) 0.3091(14) 0.4961(8) 0.060(4) Uani 0.146(3) 1 d D U P A 2
F6_8 F 0.8587(14) 0.1644(17) 0.4576(8) 0.0575(8) Uani 0.146(3) 1 d D U P A 2
C4_8 C 0.7245(16) 0.1044(14) 0.3992(7) 0.048(4) Uani 0.146(3) 1 d D U P A 2
F7_8 F 0.7789(12) 0.0074(9) 0.4451(8) 0.070(5) Uani 0.146(3) 1 d D U P A 2
F8_8 F 0.823(2) 0.118(3) 0.3687(13) 0.043(6) Uani 0.146(3) 1 d D U P A 2
F9_8 F 0.6461(14) 0.089(2) 0.3653(8) 0.073(6) Uani 0.146(3) 1 d D U P A 2
O1_7 O 0.7435(8) 0.3525(14) 0.0440(5) 0.0159(11) Uani 0.399(4) 1 d D U P B 2
C1_7 C 0.8660(11) 0.2749(9) 0.0385(4) 0.0185(5) Uani 0.399(4) 1 d D U P B 2
C2_7 C 0.8961(6) 0.2449(6) -0.0230(3) 0.0303(15) Uani 0.399(4) 1 d D U P B 2
F1_7 F 0.8032(13) 0.2173(15) -0.0396(6) 0.058(4) Uani 0.399(4) 1 d D U P B 2
F2_7 F 1.0084(5) 0.1520(6) -0.0226(3) 0.0412(14) Uani 0.399(4) 1 d D U P B 2
F3_7 F 0.9022(10) 0.3402(10) -0.0623(4) 0.045(2) Uani 0.399(4) 1 d D U P B 2
C3_7 C 0.9501(6) 0.3405(6) 0.0511(3) 0.0296(15) Uani 0.399(4) 1 d D U P B 2
F4_7 F 0.9563(11) 0.3339(12) 0.1085(4) 0.053(2) Uani 0.399(4) 1 d D U P B 2
F5_7 F 0.900(2) 0.4567(9) 0.0257(8) 0.053(4) Uani 0.399(4) 1 d D U P B 2
F6_7 F 1.0702(9) 0.2910(14) 0.0343(5) 0.031(2) Uani 0.399(4) 1 d D U P B 2
C4_7 C 0.8933(5) 0.1565(5) 0.0849(2) 0.0214(13) Uani 0.399(4) 1 d D U P B 2
F7_7 F 0.8367(14) 0.1767(13) 0.1352(6) 0.040(3) Uani 0.399(4) 1 d D U P B 2
F8_7 F 1.0183(6) 0.0966(6) 0.0984(4) 0.0438(18) Uani 0.399(4) 1 d D U P B 2
F9_7 F 0.8523(17) 0.0814(13) 0.0677(5) 0.0264(19) Uani 0.399(4) 1 d D U P B 2
O1_6 O 0.7392(5) 0.3515(9) 0.0295(3) 0.0159(11) Uani 0.601(4) 1 d D U P B 1
C1_6 C 0.8665(7) 0.2742(6) 0.0393(3) 0.0185(5) Uani 0.601(4) 1 d D U P B 1
C2_6 C 0.8869(4) 0.1614(4) 0.0148(2) 0.0321(11) Uani 0.601(4) 1 d D U P B 1
F1_6 F 0.8466(12) 0.0862(9) 0.0519(3) 0.0373(17) Uani 0.601(4) 1 d D U P B 1
F2_6 F 1.0110(3) 0.1003(4) 0.0041(2) 0.0475(10) Uani 0.601(4) 1 d D U P B 1
F3_6 F 0.8221(8) 0.1938(10) -0.0358(4) 0.0477(19) Uani 0.601(4) 1 d D U P B 1
C3_6 C 0.9467(4) 0.3433(5) 0.0044(2) 0.0356(12) Uani 0.601(4) 1 d D U P B 1
F4_6 F 0.9082(12) 0.4532(6) 0.0145(5) 0.0458(19) Uani 0.601(4) 1 d D U P B 1
F5_6 F 0.9324(7) 0.3551(8) -0.0531(3) 0.0584(19) Uani 0.601(4) 1 d D U P B 1
F6_6 F 1.0720(6) 0.2861(11) 0.0170(3) 0.0384(18) Uani 0.601(4) 1 d D U P B 1
C4_6 C 0.9137(4) 0.2311(4) 0.10461(18) 0.0248(10) Uani 0.601(4) 1 d D U P B 1
F7_6 F 0.9305(7) 0.3188(6) 0.1228(2) 0.0398(12) Uani 0.601(4) 1 d D U P B 1
F8_6 F 1.0228(4) 0.1330(4) 0.1140(2) 0.0334(9) Uani 0.601(4) 1 d D U P B 1
F9_6 F 0.8215(8) 0.2076(8) 0.1373(3) 0.0283(15) Uani 0.601(4) 1 d D U P B 1
O1_5 O 0.55087(19) 0.44755(15) 0.11916(7) 0.0250(4) Uani 1 1 d D U . . .
C1_5 C 0.5370(2) 0.5350(2) 0.14816(10) 0.0162(4) Uani 1 1 d D U . . .
C2_5 C 0.5486(3) 0.6476(2) 0.10585(11) 0.0231(5) Uani 1 1 d D U . . .
F1_5 F 0.64646(18) 0.61146(15) 0.07065(7) 0.0391(4) Uani 1 1 d D U . . .
F2_5 F 0.56664(16) 0.72249(13) 0.13416(7) 0.0303(4) Uani 1 1 d D U . . .
F3_5 F 0.44358(17) 0.71038(14) 0.07201(7) 0.0373(4) Uani 1 1 d D U . . .
C3_5 C 0.4022(3) 0.5725(2) 0.17587(12) 0.0292(6) Uani 1 1 d D U . . .
F4_5 F 0.40090(18) 0.48832(15) 0.22255(7) 0.0410(4) Uani 1 1 d D U . . .
F5_5 F 0.31302(16) 0.58625(16) 0.13797(9) 0.0474(5) Uani 1 1 d D U . . .
F6_5 F 0.36789(17) 0.67809(15) 0.19248(9) 0.0462(5) Uani 1 1 d D U . . .
C4_5 C 0.6417(3) 0.4847(2) 0.19741(12) 0.0280(6) Uani 1 1 d D U . . .
F7_5 F 0.66097(18) 0.37132(14) 0.22346(7) 0.0398(4) Uani 1 1 d D U . . .
F8_5 F 0.61016(19) 0.55131(15) 0.23804(7) 0.0418(4) Uani 1 1 d D U . . .
F9_5 F 0.75394(17) 0.48439(18) 0.17591(9) 0.0501(5) Uani 1 1 d D U . . .
O1_4 O 0.53984(16) 0.26855(14) 0.06512(7) 0.0167(3) Uani 1 1 d D U . . .
C1_4 C 0.4795(2) 0.1981(2) 0.09558(10) 0.0154(4) Uani 1 1 d D U . . .
C2_4 C 0.5536(2) 0.1227(2) 0.15423(10) 0.0204(5) Uani 1 1 d D U . . .
F1_4 F 0.66278(15) 0.03162(13) 0.14471(7) 0.0303(3) Uani 1 1 d D U . . .
F2_4 F 0.48520(16) 0.07293(13) 0.19128(6) 0.0297(3) Uani 1 1 d D U . . .
F3_4 F 0.58750(15) 0.19093(13) 0.18096(6) 0.0262(3) Uani 1 1 d D U . . .
C3_4 C 0.3393(2) 0.2782(2) 0.10902(11) 0.0233(5) Uani 1 1 d D U . . .
F4_4 F 0.28490(15) 0.36661(14) 0.06263(7) 0.0353(4) Uani 1 1 d D U . . .
F5_4 F 0.33802(15) 0.33032(14) 0.15325(7) 0.0296(3) Uani 1 1 d D U . . .
F6_4 F 0.26637(15) 0.21435(15) 0.12334(8) 0.0361(4) Uani 1 1 d D U . . .
C4_4 C 0.4780(3) 0.1099(2) 0.05754(11) 0.0236(5) Uani 1 1 d D U . . .
F7_4 F 0.38788(16) 0.16765(14) 0.01514(7) 0.0326(4) Uani 1 1 d D U . . .
F8_4 F 0.45404(18) 0.01629(14) 0.08934(7) 0.0348(4) Uani 1 1 d D U . . .
F9_4 F 0.58981(16) 0.06574(13) 0.03221(7) 0.0314(4) Uani 1 1 d D U . . .
O1_3 O 0.31719(16) 0.22083(15) 0.50675(8) 0.0217(4) Uani 1 1 d D U . . .
C1_3 C 0.2746(2) 0.3056(2) 0.54012(10) 0.0167(4) Uani 1 1 d D U . . .
C2_3 C 0.2710(2) 0.4305(2) 0.50482(12) 0.0245(5) Uani 1 1 d D U . . .
F1_3 F 0.38957(15) 0.42912(14) 0.50055(7) 0.0332(4) Uani 1 1 d D U . . .
F2_3 F 0.19818(15) 0.52180(13) 0.52936(7) 0.0315(4) Uani 1 1 d D U . . .
F3_3 F 0.22490(18) 0.45339(15) 0.45078(7) 0.0402(4) Uani 1 1 d D U . . .
C3_3 C 0.1364(2) 0.3184(2) 0.55881(11) 0.0213(5) Uani 1 1 d D U . . .
F4_3 F 0.13100(14) 0.21044(14) 0.57895(7) 0.0297(3) Uani 1 1 d D U . . .
F5_3 F 0.05466(14) 0.37459(14) 0.51344(7) 0.0301(3) Uani 1 1 d D U . . .
F6_3 F 0.09420(15) 0.38153(15) 0.60084(7) 0.0351(4) Uani 1 1 d D U . . .
C4_3 C 0.3632(2) 0.2634(2) 0.59539(11) 0.0252(5) Uani 1 1 d D U . . .
F7_3 F 0.34277(16) 0.17497(15) 0.63428(7) 0.0352(4) Uani 1 1 d D U . . .
F8_3 F 0.34393(16) 0.35313(15) 0.62282(7) 0.0339(4) Uani 1 1 d D U . . .
F9_3 F 0.48629(14) 0.21883(16) 0.58136(7) 0.0358(4) Uani 1 1 d D U . . .
O1_2 O 0.36860(17) 0.13716(17) 0.40025(7) 0.0267(4) Uani 1 1 d D U . . .
C1_2 C 0.2761(2) 0.1761(2) 0.35802(10) 0.0163(4) Uani 1 1 d D U . . .
C2_2 C 0.1407(3) 0.2058(3) 0.38488(11) 0.0287(6) Uani 1 1 d D U . . .
F1_2 F 0.14594(19) 0.1259(2) 0.43355(8) 0.0540(5) Uani 1 1 d D U . . .
F2_2 F 0.05582(15) 0.20534(18) 0.34814(8) 0.0435(5) Uani 1 1 d D U . . .
F3_2 F 0.09502(15) 0.31554(17) 0.39763(7) 0.0401(4) Uani 1 1 d D U . . .
C3_2 C 0.2771(3) 0.2909(2) 0.31416(12) 0.0274(6) Uani 1 1 d D U . . .
F4_2 F 0.37708(17) 0.26200(16) 0.27935(7) 0.0393(4) Uani 1 1 d D U . . .
F5_2 F 0.28672(18) 0.36831(15) 0.34315(9) 0.0455(5) Uani 1 1 d D U . . .
F6_2 F 0.16987(17) 0.34839(15) 0.28048(7) 0.0424(4) Uani 1 1 d D U . . .
C4_2 C 0.3082(2) 0.0722(2) 0.32488(11) 0.0248(5) Uani 1 1 d D U . . .
F7_2 F 0.43213(15) 0.02381(14) 0.31452(7) 0.0318(4) Uani 1 1 d D U . . .
F8_2 F 0.24341(16) 0.11039(16) 0.27342(7) 0.0357(4) Uani 1 1 d D U . . .
F9_2 F 0.27654(18) -0.01667(15) 0.35663(8) 0.0448(5) Uani 1 1 d D U . . .
O1_1 O 0.5486(4) 0.2047(5) 0.4476(3) 0.0287(6) Uani 0.854(3) 1 d D U P A 1
C1_1 C 0.6515(3) 0.2184(3) 0.41910(15) 0.0184(7) Uani 0.854(3) 1 d D U P A 1
C2_1 C 0.6934(3) 0.1410(3) 0.37206(16) 0.0289(7) Uani 0.854(3) 1 d D U P A 1
F1_1 F 0.6896(3) 0.0325(2) 0.39359(16) 0.0596(9) Uani 0.854(3) 1 d D U P A 1
F2_1 F 0.8121(5) 0.1233(6) 0.3536(2) 0.0577(15) Uani 0.854(3) 1 d D U P A 1
F3_1 F 0.6172(2) 0.1922(2) 0.32491(9) 0.0424(6) Uani 0.854(3) 1 d D U P A 1
C3_1 C 0.6132(4) 0.3546(4) 0.38918(18) 0.0308(9) Uani 0.854(3) 1 d D U P A 1
F4_1 F 0.6035(3) 0.4197(2) 0.42814(12) 0.0500(7) Uani 0.854(3) 1 d D U P A 1
F5_1 F 0.5014(3) 0.3984(2) 0.36120(15) 0.0622(9) Uani 0.854(3) 1 d D U P A 1
F6_1 F 0.7004(4) 0.3691(4) 0.35057(12) 0.0515(9) Uani 0.854(3) 1 d D U P A 1
C4_1 C 0.7637(4) 0.1790(4) 0.46359(19) 0.0453(11) Uani 0.854(3) 1 d D U P A 1
F7_1 F 0.7209(3) 0.2212(4) 0.51173(11) 0.0661(10) Uani 0.854(3) 1 d D U P A 1
F8_1 F 0.8531(2) 0.2220(3) 0.44341(13) 0.0575(8) Uani 0.854(3) 1 d D U P A 1
F9_1 F 0.8190(3) 0.0607(3) 0.47900(15) 0.0920(12) Uani 0.854(3) 1 d D U P A 1
W1 W 1.07777(2) 0.86728(2) 0.26649(2) 0.01396(2) Uani 1 1 d . . . . .
Al1 Al 0.43029(6) 0.15198(6) 0.46069(3) 0.01094(12) Uani 1 1 d D U . . .
F2 F 0.500000 0.500000 0.000000 0.0161(4) Uani 1 2 d DS U P B .
O1 O 0.96510(18) 1.15376(16) 0.24859(8) 0.0278(4) Uani 1 1 d . U . . .
C1 C 1.0069(2) 1.0518(2) 0.25464(11) 0.0197(5) Uani 1 1 d . U . . .
Cl1 Cl 1.09644(6) 0.65027(5) 0.28870(3) 0.02229(12) Uani 1 1 d . . . . .
Cl3 Cl 1.03557(6) 0.83356(6) 0.16832(2) 0.02155(12) Uani 1 1 d . . . . .
O3 O 1.35725(18) 0.72202(18) 0.32329(9) 0.0364(5) Uani 1 1 d . U . . .
C3 C 1.2577(2) 0.7760(2) 0.30222(12) 0.0242(5) Uani 1 1 d . U . . .
O6 O 0.87157(17) 0.49338(16) 0.30589(8) 0.0241(4) Uani 1 1 d . U . . .
C6 C 0.8817(2) 0.5747(2) 0.27543(10) 0.0167(5) Uani 1 1 d . U . . .
C5 C 0.9943(2) 0.5705(2) 0.18160(10) 0.0180(5) Uani 1 1 d . U . . .
O5 O 1.04108(18) 0.48901(16) 0.16109(8) 0.0263(4) Uani 1 1 d . U . . .
C4 C 1.0660(2) 0.8944(2) 0.34985(11) 0.0207(5) Uani 1 1 d . U . . .
O4 O 1.05826(18) 0.90889(18) 0.39608(8) 0.0298(4) Uani 1 1 d . U . . .
O7 O 0.61129(16) 0.79810(15) 0.23836(8) 0.0218(4) Uani 1 1 d . U . . .
C7 C 0.7182(2) 0.7666(2) 0.23088(10) 0.0163(4) Uani 1 1 d . U . . .
O8 O 0.78178(17) 0.80191(16) 0.09302(8) 0.0248(4) Uani 1 1 d . U . . .
C8 C 0.8241(2) 0.7717(2) 0.13915(11) 0.0178(5) Uani 1 1 d . U . . .
W2 W 0.90982(2) 0.71551(2) 0.22009(2) 0.01246(2) Uani 1 1 d . . . . .
Al2 Al 0.58858(6) 0.38455(6) 0.05955(3) 0.01071(12) Uani 1 1 d D U . . .
F1 F 0.500000 0.000000 0.500000 0.0190(4) Uani 1 2 d DS U P A .
O2 O 1.26903(18) 0.95363(17) 0.18362(8) 0.0304(4) Uani 1 1 d . U . . .
C2 C 1.2019(2) 0.9224(2) 0.21416(11) 0.0210(5) Uani 1 1 d . U . . .
Cl2 Cl 0.84991(5) 0.89260(5) 0.27123(3) 0.01989(12) 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
O1_8 C1_8 1.339(13) . ?
O1_8 Al1 1.676(13) . ?
C1_8 C2_8 1.542(12) . ?
C1_8 C4_8 1.548(12) . ?
C1_8 C3_8 1.568(13) . ?
C2_8 F1_8 1.323(13) . ?
C2_8 F2_8 1.326(13) . ?
C2_8 F3_8 1.330(13) . ?
C3_8 F4_8 1.318(12) . ?
C3_8 F5_8 1.329(12) . ?
C3_8 F6_8 1.346(13) . ?
C4_8 F9_8 1.323(12) . ?
C4_8 F8_8 1.332(13) . ?
C4_8 F7_8 1.369(13) . ?
O1_7 C1_7 1.351(10) . ?
O1_7 Al2 1.672(9) . ?
C1_7 C4_7 1.538(9) . ?
C1_7 C2_7 1.550(10) . ?
C1_7 C3_7 1.550(10) . ?
C2_7 F2_7 1.326(8) . ?
C2_7 F1_7 1.332(10) . ?
C2_7 F3_7 1.339(9) . ?
C3_7 F5_7 1.313(10) . ?
C3_7 F6_7 1.324(10) . ?
C3_7 F4_7 1.333(9) . ?
C4_7 F7_7 1.328(10) . ?
C4_7 F9_7 1.328(10) . ?
C4_7 F8_7 1.330(8) . ?
O1_6 C1_6 1.373(7) . ?
O1_6 Al2 1.728(6) . ?
C1_6 C2_6 1.546(7) . ?
C1_6 C3_6 1.554(7) . ?
C1_6 C4_6 1.556(7) . ?
C2_6 F1_6 1.318(8) . ?
C2_6 F3_6 1.332(9) . ?
C2_6 F2_6 1.341(5) . ?
C3_6 F4_6 1.316(9) . ?
C3_6 F6_6 1.328(7) . ?
C3_6 F5_6 1.335(7) . ?
C4_6 F8_6 1.325(6) . ?
C4_6 F7_6 1.326(7) . ?
C4_6 F9_6 1.339(8) . ?
O1_5 C1_5 1.349(3) . ?
O1_5 Al2 1.6969(17) . ?
C1_5 C4_5 1.547(3) . ?
C1_5 C3_5 1.551(3) . ?
C1_5 C2_5 1.555(3) . ?
C2_5 F1_5 1.325(3) . ?
C2_5 F3_5 1.325(3) . ?
C2_5 F2_5 1.331(3) . ?
C3_5 F5_5 1.325(3) . ?
C3_5 F4_5 1.328(3) . ?
C3_5 F6_5 1.338(3) . ?
C4_5 F7_5 1.322(3) . ?
C4_5 F8_5 1.334(3) . ?
C4_5 F9_5 1.335(3) . ?
O1_4 C1_4 1.361(3) . ?
O1_4 Al2 1.6984(16) . ?
C1_4 C2_4 1.551(3) . ?
C1_4 C3_4 1.555(3) . ?
C1_4 C4_4 1.556(3) . ?
C2_4 F3_4 1.330(3) . ?
C2_4 F2_4 1.332(3) . ?
C2_4 F1_4 1.343(3) . ?
C3_4 F4_4 1.327(3) . ?
C3_4 F6_4 1.331(3) . ?
C3_4 F5_4 1.332(3) . ?
C4_4 F9_4 1.322(3) . ?
C4_4 F7_4 1.331(3) . ?
C4_4 F8_4 1.336(3) . ?
O1_3 C1_3 1.358(3) . ?
O1_3 Al1 1.6988(17) . ?
C1_3 C4_3 1.551(3) . ?
C1_3 C3_3 1.552(3) . ?
C1_3 C2_3 1.555(3) . ?
C2_3 F2_3 1.326(3) . ?
C2_3 F3_3 1.329(3) . ?
C2_3 F1_3 1.334(3) . ?
C3_3 F5_3 1.324(3) . ?
C3_3 F4_3 1.327(3) . ?
C3_3 F6_3 1.337(3) . ?
C4_3 F9_3 1.328(3) . ?
C4_3 F7_3 1.336(3) . ?
C4_3 F8_3 1.337(3) . ?
O1_2 C1_2 1.353(3) . ?
O1_2 Al1 1.6965(17) . ?
C1_2 C3_2 1.549(3) . ?
C1_2 C4_2 1.551(3) . ?
C1_2 C2_2 1.553(3) . ?
C2_2 F1_2 1.312(3) . ?
C2_2 F3_2 1.333(3) . ?
C2_2 F2_2 1.335(3) . ?
C3_2 F4_2 1.327(3) . ?
C3_2 F5_2 1.327(3) . ?
C3_2 F6_2 1.337(3) . ?
C4_2 F7_2 1.318(3) . ?
C4_2 F9_2 1.334(3) . ?
C4_2 F8_2 1.341(3) . ?
O1_1 C1_1 1.354(4) . ?
O1_1 Al1 1.690(3) . ?
C1_1 C2_1 1.546(4) . ?
C1_1 C4_1 1.547(5) . ?
C1_1 C3_1 1.551(5) . ?
C2_1 F3_1 1.319(4) . ?
C2_1 F1_1 1.329(4) . ?
C2_1 F2_1 1.332(5) . ?
C3_1 F4_1 1.316(4) . ?
C3_1 F5_1 1.316(5) . ?
C3_1 F6_1 1.332(5) . ?
C4_1 F9_1 1.304(5) . ?
C4_1 F7_1 1.330(5) . ?
C4_1 F8_1 1.333(5) . ?
W1 C2 2.023(2) . ?
W1 C3 2.023(3) . ?
W1 C1 2.037(2) . ?
W1 C4 2.042(3) . ?
W1 Cl2 2.4713(6) . ?
W1 Cl1 2.5204(6) . ?
W1 Cl3 2.5360(6) . ?
Al1 F1 1.7596(6) . ?
F2 Al2 1.7658(6) . ?
F2 Al2 1.7659(6) 2_665 ?
O1 C1 1.126(3) . ?
Cl1 W2 2.4929(6) . ?
Cl3 W2 2.4940(6) . ?
O3 C3 1.133(3) . ?
O6 C6 1.131(3) . ?
C6 W2 2.034(2) . ?
C5 O5 1.129(3) . ?
C5 W2 2.038(2) . ?
C4 O4 1.129(3) . ?
O7 C7 1.129(3) . ?
C7 W2 2.020(2) . ?
O8 C8 1.132(3) . ?
C8 W2 2.034(2) . ?
W2 Cl2 2.5539(5) . ?
O2 C2 1.128(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_8 O1_8 Al1 149(2) . . ?
O1_8 C1_8 C2_8 110.2(17) . . ?
O1_8 C1_8 C4_8 112.8(16) . . ?
C2_8 C1_8 C4_8 112.9(11) . . ?
O1_8 C1_8 C3_8 107.4(17) . . ?
C2_8 C1_8 C3_8 107.4(10) . . ?
C4_8 C1_8 C3_8 105.8(10) . . ?
F1_8 C2_8 F2_8 111.8(14) . . ?
F1_8 C2_8 F3_8 104.9(15) . . ?
F2_8 C2_8 F3_8 107.4(14) . . ?
F1_8 C2_8 C1_8 109.8(12) . . ?
F2_8 C2_8 C1_8 112.3(13) . . ?
F3_8 C2_8 C1_8 110.4(12) . . ?
F4_8 C3_8 F5_8 104.5(14) . . ?
F4_8 C3_8 F6_8 108.4(13) . . ?
F5_8 C3_8 F6_8 123.1(14) . . ?
F4_8 C3_8 C1_8 107.8(12) . . ?
F5_8 C3_8 C1_8 107.2(12) . . ?
F6_8 C3_8 C1_8 105.1(12) . . ?
F9_8 C4_8 F8_8 110.4(17) . . ?
F9_8 C4_8 F7_8 113.8(16) . . ?
F8_8 C4_8 F7_8 105.3(16) . . ?
F9_8 C4_8 C1_8 110.0(12) . . ?
F8_8 C4_8 C1_8 110.8(15) . . ?
F7_8 C4_8 C1_8 106.5(11) . . ?
C1_7 O1_7 Al2 153.0(13) . . ?
O1_7 C1_7 C4_7 108.4(9) . . ?
O1_7 C1_7 C2_7 114.3(8) . . ?
C4_7 C1_7 C2_7 109.3(7) . . ?
O1_7 C1_7 C3_7 104.7(9) . . ?
C4_7 C1_7 C3_7 110.4(7) . . ?
C2_7 C1_7 C3_7 109.5(7) . . ?
F2_7 C2_7 F1_7 109.2(9) . . ?
F2_7 C2_7 F3_7 107.4(7) . . ?
F1_7 C2_7 F3_7 109.0(9) . . ?
F2_7 C2_7 C1_7 111.4(6) . . ?
F1_7 C2_7 C1_7 109.0(8) . . ?
F3_7 C2_7 C1_7 110.8(7) . . ?
F5_7 C3_7 F6_7 109.4(11) . . ?
F5_7 C3_7 F4_7 106.8(11) . . ?
F6_7 C3_7 F4_7 106.6(8) . . ?
F5_7 C3_7 C1_7 111.0(10) . . ?
F6_7 C3_7 C1_7 112.4(8) . . ?
F4_7 C3_7 C1_7 110.3(6) . . ?
F7_7 C4_7 F9_7 106.6(9) . . ?
F7_7 C4_7 F8_7 105.5(8) . . ?
F9_7 C4_7 F8_7 107.8(9) . . ?
F7_7 C4_7 C1_7 112.3(8) . . ?
F9_7 C4_7 C1_7 112.4(7) . . ?
F8_7 C4_7 C1_7 111.9(6) . . ?
C1_6 O1_6 Al2 142.9(6) . . ?
O1_6 C1_6 C2_6 107.3(6) . . ?
O1_6 C1_6 C3_6 106.8(6) . . ?
C2_6 C1_6 C3_6 109.9(5) . . ?
O1_6 C1_6 C4_6 115.4(5) . . ?
C2_6 C1_6 C4_6 108.8(5) . . ?
C3_6 C1_6 C4_6 108.6(5) . . ?
F1_6 C2_6 F3_6 108.1(7) . . ?
F1_6 C2_6 F2_6 108.3(7) . . ?
F3_6 C2_6 F2_6 106.6(5) . . ?
F1_6 C2_6 C1_6 110.7(5) . . ?
F3_6 C2_6 C1_6 110.9(6) . . ?
F2_6 C2_6 C1_6 112.1(5) . . ?
F4_6 C3_6 F6_6 108.1(8) . . ?
F4_6 C3_6 F5_6 107.6(7) . . ?
F6_6 C3_6 F5_6 106.7(5) . . ?
F4_6 C3_6 C1_6 110.9(7) . . ?
F6_6 C3_6 C1_6 113.0(6) . . ?
F5_6 C3_6 C1_6 110.3(5) . . ?
F8_6 C4_6 F7_6 108.3(5) . . ?
F8_6 C4_6 F9_6 109.4(5) . . ?
F7_6 C4_6 F9_6 106.8(5) . . ?
F8_6 C4_6 C1_6 113.1(4) . . ?
F7_6 C4_6 C1_6 110.7(4) . . ?
F9_6 C4_6 C1_6 108.3(5) . . ?
C1_5 O1_5 Al2 153.04(16) . . ?
O1_5 C1_5 C4_5 109.86(19) . . ?
O1_5 C1_5 C3_5 108.00(19) . . ?
C4_5 C1_5 C3_5 109.2(2) . . ?
O1_5 C1_5 C2_5 110.87(18) . . ?
C4_5 C1_5 C2_5 109.10(19) . . ?
C3_5 C1_5 C2_5 109.83(19) . . ?
F1_5 C2_5 F3_5 107.0(2) . . ?
F1_5 C2_5 F2_5 108.5(2) . . ?
F3_5 C2_5 F2_5 108.1(2) . . ?
F1_5 C2_5 C1_5 109.8(2) . . ?
F3_5 C2_5 C1_5 110.7(2) . . ?
F2_5 C2_5 C1_5 112.60(19) . . ?
F5_5 C3_5 F4_5 107.8(2) . . ?
F5_5 C3_5 F6_5 107.5(2) . . ?
F4_5 C3_5 F6_5 108.2(2) . . ?
F5_5 C3_5 C1_5 110.9(2) . . ?
F4_5 C3_5 C1_5 110.9(2) . . ?
F6_5 C3_5 C1_5 111.4(2) . . ?
F7_5 C4_5 F8_5 108.3(2) . . ?
F7_5 C4_5 F9_5 107.4(2) . . ?
F8_5 C4_5 F9_5 107.0(2) . . ?
F7_5 C4_5 C1_5 110.8(2) . . ?
F8_5 C4_5 C1_5 112.0(2) . . ?
F9_5 C4_5 C1_5 111.0(2) . . ?
C1_4 O1_4 Al2 149.60(15) . . ?
O1_4 C1_4 C2_4 110.19(18) . . ?
O1_4 C1_4 C3_4 110.64(18) . . ?
C2_4 C1_4 C3_4 108.93(19) . . ?
O1_4 C1_4 C4_4 107.95(18) . . ?
C2_4 C1_4 C4_4 109.27(18) . . ?
C3_4 C1_4 C4_4 109.85(19) . . ?
F3_4 C2_4 F2_4 108.10(19) . . ?
F3_4 C2_4 F1_4 106.8(2) . . ?
F2_4 C2_4 F1_4 107.22(18) . . ?
F3_4 C2_4 C1_4 111.23(18) . . ?
F2_4 C2_4 C1_4 112.6(2) . . ?
F1_4 C2_4 C1_4 110.64(19) . . ?
F4_4 C3_4 F6_4 108.1(2) . . ?
F4_4 C3_4 F5_4 107.5(2) . . ?
F6_4 C3_4 F5_4 107.8(2) . . ?
F4_4 C3_4 C1_4 110.2(2) . . ?
F6_4 C3_4 C1_4 112.3(2) . . ?
F5_4 C3_4 C1_4 110.76(19) . . ?
F9_4 C4_4 F7_4 107.4(2) . . ?
F9_4 C4_4 F8_4 108.0(2) . . ?
F7_4 C4_4 F8_4 107.7(2) . . ?
F9_4 C4_4 C1_4 110.85(19) . . ?
F7_4 C4_4 C1_4 110.8(2) . . ?
F8_4 C4_4 C1_4 111.89(19) . . ?
C1_3 O1_3 Al1 147.70(15) . . ?
O1_3 C1_3 C4_3 110.28(19) . . ?
O1_3 C1_3 C3_3 107.01(18) . . ?
C4_3 C1_3 C3_3 109.65(19) . . ?
O1_3 C1_3 C2_3 111.03(19) . . ?
C4_3 C1_3 C2_3 109.26(19) . . ?
C3_3 C1_3 C2_3 109.58(19) . . ?
F2_3 C2_3 F3_3 108.0(2) . . ?
F2_3 C2_3 F1_3 108.04(19) . . ?
F3_3 C2_3 F1_3 107.6(2) . . ?
F2_3 C2_3 C1_3 112.5(2) . . ?
F3_3 C2_3 C1_3 110.25(19) . . ?
F1_3 C2_3 C1_3 110.3(2) . . ?
F5_3 C3_3 F4_3 107.18(19) . . ?
F5_3 C3_3 F6_3 108.0(2) . . ?
F4_3 C3_3 F6_3 107.5(2) . . ?
F5_3 C3_3 C1_3 110.45(19) . . ?
F4_3 C3_3 C1_3 111.41(19) . . ?
F6_3 C3_3 C1_3 112.13(19) . . ?
F9_3 C4_3 F7_3 107.2(2) . . ?
F9_3 C4_3 F8_3 108.2(2) . . ?
F7_3 C4_3 F8_3 107.0(2) . . ?
F9_3 C4_3 C1_3 110.6(2) . . ?
F7_3 C4_3 C1_3 110.9(2) . . ?
F8_3 C4_3 C1_3 112.7(2) . . ?
C1_2 O1_2 Al1 151.79(16) . . ?
O1_2 C1_2 C3_2 110.54(19) . . ?
O1_2 C1_2 C4_2 107.00(19) . . ?
C3_2 C1_2 C4_2 108.82(19) . . ?
O1_2 C1_2 C2_2 111.14(19) . . ?
C3_2 C1_2 C2_2 109.1(2) . . ?
C4_2 C1_2 C2_2 110.15(19) . . ?
F1_2 C2_2 F3_2 107.8(2) . . ?
F1_2 C2_2 F2_2 108.1(2) . . ?
F3_2 C2_2 F2_2 107.6(2) . . ?
F1_2 C2_2 C1_2 110.6(2) . . ?
F3_2 C2_2 C1_2 110.9(2) . . ?
F2_2 C2_2 C1_2 111.8(2) . . ?
F4_2 C3_2 F5_2 107.8(2) . . ?
F4_2 C3_2 F6_2 108.1(2) . . ?
F5_2 C3_2 F6_2 108.1(2) . . ?
F4_2 C3_2 C1_2 110.8(2) . . ?
F5_2 C3_2 C1_2 109.8(2) . . ?
F6_2 C3_2 C1_2 112.1(2) . . ?
F7_2 C4_2 F9_2 107.4(2) . . ?
F7_2 C4_2 F8_2 107.9(2) . . ?
F9_2 C4_2 F8_2 107.0(2) . . ?
F7_2 C4_2 C1_2 111.55(19) . . ?
F9_2 C4_2 C1_2 110.4(2) . . ?
F8_2 C4_2 C1_2 112.2(2) . . ?
C1_1 O1_1 Al1 155.0(4) . . ?
O1_1 C1_1 C2_1 109.9(3) . . ?
O1_1 C1_1 C4_1 109.6(4) . . ?
C2_1 C1_1 C4_1 110.1(3) . . ?
O1_1 C1_1 C3_1 108.8(3) . . ?
C2_1 C1_1 C3_1 109.5(3) . . ?
C4_1 C1_1 C3_1 108.9(3) . . ?
F3_1 C2_1 F1_1 107.6(3) . . ?
F3_1 C2_1 F2_1 106.1(4) . . ?
F1_1 C2_1 F2_1 107.9(4) . . ?
F3_1 C2_1 C1_1 112.1(3) . . ?
F1_1 C2_1 C1_1 109.8(3) . . ?
F2_1 C2_1 C1_1 113.0(4) . . ?
F4_1 C3_1 F5_1 108.1(4) . . ?
F4_1 C3_1 F6_1 108.1(3) . . ?
F5_1 C3_1 F6_1 108.1(4) . . ?
F4_1 C3_1 C1_1 111.0(3) . . ?
F5_1 C3_1 C1_1 110.5(3) . . ?
F6_1 C3_1 C1_1 111.0(4) . . ?
F9_1 C4_1 F7_1 107.9(4) . . ?
F9_1 C4_1 F8_1 108.6(4) . . ?
F7_1 C4_1 F8_1 105.4(4) . . ?
F9_1 C4_1 C1_1 110.6(4) . . ?
F7_1 C4_1 C1_1 110.7(3) . . ?
F8_1 C4_1 C1_1 113.3(3) . . ?
C2 W1 C3 70.67(10) . . ?
C2 W1 C1 73.55(10) . . ?
C3 W1 C1 115.73(10) . . ?
C2 W1 C4 115.89(9) . . ?
C3 W1 C4 73.88(10) . . ?
C1 W1 C4 76.46(10) . . ?
C2 W1 Cl2 141.73(7) . . ?
C3 W1 Cl2 147.33(8) . . ?
C1 W1 Cl2 85.53(7) . . ?
C4 W1 Cl2 88.73(7) . . ?
C2 W1 Cl1 122.37(7) . . ?
C3 W1 Cl1 78.27(7) . . ?
C1 W1 Cl1 162.80(7) . . ?
C4 W1 Cl1 99.50(7) . . ?
Cl2 W1 Cl1 77.624(19) . . ?
C2 W1 Cl3 77.71(7) . . ?
C3 W1 Cl3 117.81(7) . . ?
C1 W1 Cl3 103.89(7) . . ?
C4 W1 Cl3 165.35(7) . . ?
Cl2 W1 Cl3 76.738(19) . . ?
Cl1 W1 Cl3 75.765(19) . . ?
O1_8 Al1 O1_2 116.7(14) . . ?
O1_1 Al1 O1_2 114.8(2) . . ?
O1_8 Al1 O1_3 109.0(11) . . ?
O1_1 Al1 O1_3 113.77(19) . . ?
O1_2 Al1 O1_3 114.07(9) . . ?
O1_8 Al1 F1 111.1(14) . . ?
O1_1 Al1 F1 107.5(2) . . ?
O1_2 Al1 F1 101.79(7) . . ?
O1_3 Al1 F1 103.09(7) . . ?
Al2 F2 Al2 180.0 . 2_665 ?
O1 C1 W1 178.4(2) . . ?
W2 Cl1 W1 88.788(19) . . ?
W2 Cl3 W1 88.412(18) . . ?
O3 C3 W1 177.7(2) . . ?
O6 C6 W2 177.0(2) . . ?
O5 C5 W2 178.9(2) . . ?
O4 C4 W1 179.1(2) . . ?
O7 C7 W2 177.2(2) . . ?
O8 C8 W2 176.8(2) . . ?
C7 W2 C8 72.29(9) . . ?
C7 W2 C6 72.41(9) . . ?
C8 W2 C6 116.70(9) . . ?
C7 W2 C5 114.78(9) . . ?
C8 W2 C5 75.07(9) . . ?
C6 W2 C5 74.59(9) . . ?
C7 W2 Cl1 133.66(7) . . ?
C8 W2 Cl1 153.57(7) . . ?
C6 W2 Cl1 81.79(7) . . ?
C5 W2 Cl1 93.59(7) . . ?
C7 W2 Cl3 130.56(7) . . ?
C8 W2 Cl3 80.54(6) . . ?
C6 W2 Cl3 156.35(7) . . ?
C5 W2 Cl3 96.23(7) . . ?
Cl1 W2 Cl3 77.01(2) . . ?
C7 W2 Cl2 76.57(6) . . ?
C8 W2 Cl2 111.25(7) . . ?
C6 W2 Cl2 109.24(6) . . ?
C5 W2 Cl2 168.57(7) . . ?
Cl1 W2 Cl2 76.618(19) . . ?
Cl3 W2 Cl2 76.012(19) . . ?
O1_7 Al2 O1_5 110.0(4) . . ?
O1_7 Al2 O1_4 115.7(6) . . ?
O1_5 Al2 O1_4 112.34(8) . . ?
O1_5 Al2 O1_6 120.8(3) . . ?
O1_4 Al2 O1_6 111.6(3) . . ?
O1_7 Al2 F2 105.6(5) . . ?
O1_5 Al2 F2 105.98(7) . . ?
O1_4 Al2 F2 106.54(6) . . ?
O1_6 Al2 F2 97.3(3) . . ?
Al1 F1 Al1 180.0 . 2_656 ?
O2 C2 W1 178.0(2) . . ?
W1 Cl2 W2 88.507(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O1_8 C1_8 C2_8 121(5) . . . . ?
Al1 O1_8 C1_8 C4_8 -6(6) . . . . ?
Al1 O1_8 C1_8 C3_8 -122(6) . . . . ?
O1_8 C1_8 C2_8 F1_8 -75(2) . . . . ?
C4_8 C1_8 C2_8 F1_8 51.9(17) . . . . ?
C3_8 C1_8 C2_8 F1_8 168.1(14) . . . . ?
O1_8 C1_8 C2_8 F2_8 160(2) . . . . ?
C4_8 C1_8 C2_8 F2_8 -73.1(17) . . . . ?
C3_8 C1_8 C2_8 F2_8 43.2(17) . . . . ?
O1_8 C1_8 C2_8 F3_8 40(2) . . . . ?
C4_8 C1_8 C2_8 F3_8 167.1(14) . . . . ?
C3_8 C1_8 C2_8 F3_8 -76.6(16) . . . . ?
O1_8 C1_8 C3_8 F4_8 43.7(19) . . . . ?
C2_8 C1_8 C3_8 F4_8 162.2(13) . . . . ?
C4_8 C1_8 C3_8 F4_8 -77.0(14) . . . . ?
O1_8 C1_8 C3_8 F5_8 -68.3(19) . . . . ?
C2_8 C1_8 C3_8 F5_8 50.2(16) . . . . ?
C4_8 C1_8 C3_8 F5_8 171.0(13) . . . . ?
O1_8 C1_8 C3_8 F6_8 159.1(18) . . . . ?
C2_8 C1_8 C3_8 F6_8 -82.4(15) . . . . ?
C4_8 C1_8 C3_8 F6_8 38.4(15) . . . . ?
O1_8 C1_8 C4_8 F9_8 48(2) . . . . ?
C2_8 C1_8 C4_8 F9_8 -77.8(18) . . . . ?
C3_8 C1_8 C4_8 F9_8 165.1(16) . . . . ?
O1_8 C1_8 C4_8 F8_8 170(2) . . . . ?
C2_8 C1_8 C4_8 F8_8 45(2) . . . . ?
C3_8 C1_8 C4_8 F8_8 -72.6(19) . . . . ?
O1_8 C1_8 C4_8 F7_8 -76(2) . . . . ?
C2_8 C1_8 C4_8 F7_8 158.5(13) . . . . ?
C3_8 C1_8 C4_8 F7_8 41.4(14) . . . . ?
Al2 O1_7 C1_7 C4_7 -33(2) . . . . ?
Al2 O1_7 C1_7 C2_7 89.3(19) . . . . ?
Al2 O1_7 C1_7 C3_7 -150.8(16) . . . . ?
O1_7 C1_7 C2_7 F2_7 -168.0(10) . . . . ?
C4_7 C1_7 C2_7 F2_7 -46.3(8) . . . . ?
C3_7 C1_7 C2_7 F2_7 74.9(8) . . . . ?
O1_7 C1_7 C2_7 F1_7 -47.4(13) . . . . ?
C4_7 C1_7 C2_7 F1_7 74.3(11) . . . . ?
C3_7 C1_7 C2_7 F1_7 -164.5(10) . . . . ?
O1_7 C1_7 C2_7 F3_7 72.5(12) . . . . ?
C4_7 C1_7 C2_7 F3_7 -165.8(7) . . . . ?
C3_7 C1_7 C2_7 F3_7 -44.6(9) . . . . ?
O1_7 C1_7 C3_7 F5_7 -42.1(13) . . . . ?
C4_7 C1_7 C3_7 F5_7 -158.6(11) . . . . ?
C2_7 C1_7 C3_7 F5_7 80.9(12) . . . . ?
O1_7 C1_7 C3_7 F6_7 -165.0(9) . . . . ?
C4_7 C1_7 C3_7 F6_7 78.4(10) . . . . ?
C2_7 C1_7 C3_7 F6_7 -42.0(10) . . . . ?
O1_7 C1_7 C3_7 F4_7 76.1(10) . . . . ?
C4_7 C1_7 C3_7 F4_7 -40.5(10) . . . . ?
C2_7 C1_7 C3_7 F4_7 -160.9(9) . . . . ?
O1_7 C1_7 C4_7 F7_7 -37.0(12) . . . . ?
C2_7 C1_7 C4_7 F7_7 -162.2(9) . . . . ?
C3_7 C1_7 C4_7 F7_7 77.3(11) . . . . ?
O1_7 C1_7 C4_7 F9_7 83.3(12) . . . . ?
C2_7 C1_7 C4_7 F9_7 -42.0(11) . . . . ?
C3_7 C1_7 C4_7 F9_7 -162.5(10) . . . . ?
O1_7 C1_7 C4_7 F8_7 -155.3(8) . . . . ?
C2_7 C1_7 C4_7 F8_7 79.5(8) . . . . ?
C3_7 C1_7 C4_7 F8_7 -41.1(9) . . . . ?
Al2 O1_6 C1_6 C2_6 88.0(10) . . . . ?
Al2 O1_6 C1_6 C3_6 -154.2(9) . . . . ?
Al2 O1_6 C1_6 C4_6 -33.4(14) . . . . ?
O1_6 C1_6 C2_6 F1_6 -79.7(8) . . . . ?
C3_6 C1_6 C2_6 F1_6 164.6(7) . . . . ?
C4_6 C1_6 C2_6 F1_6 45.8(8) . . . . ?
O1_6 C1_6 C2_6 F3_6 40.2(8) . . . . ?
C3_6 C1_6 C2_6 F3_6 -75.5(7) . . . . ?
C4_6 C1_6 C2_6 F3_6 165.7(6) . . . . ?
O1_6 C1_6 C2_6 F2_6 159.3(5) . . . . ?
C3_6 C1_6 C2_6 F2_6 43.5(6) . . . . ?
C4_6 C1_6 C2_6 F2_6 -75.2(6) . . . . ?
O1_6 C1_6 C3_6 F4_6 48.8(8) . . . . ?
C2_6 C1_6 C3_6 F4_6 164.9(6) . . . . ?
C4_6 C1_6 C3_6 F4_6 -76.3(7) . . . . ?
O1_6 C1_6 C3_6 F6_6 170.4(6) . . . . ?
C2_6 C1_6 C3_6 F6_6 -73.6(7) . . . . ?
C4_6 C1_6 C3_6 F6_6 45.3(7) . . . . ?
O1_6 C1_6 C3_6 F5_6 -70.3(7) . . . . ?
C2_6 C1_6 C3_6 F5_6 45.8(7) . . . . ?
C4_6 C1_6 C3_6 F5_6 164.6(6) . . . . ?
O1_6 C1_6 C4_6 F8_6 162.1(6) . . . . ?
C2_6 C1_6 C4_6 F8_6 41.6(6) . . . . ?
C3_6 C1_6 C4_6 F8_6 -78.0(6) . . . . ?
O1_6 C1_6 C4_6 F7_6 -76.2(8) . . . . ?
C2_6 C1_6 C4_6 F7_6 163.3(5) . . . . ?
C3_6 C1_6 C4_6 F7_6 43.7(6) . . . . ?
O1_6 C1_6 C4_6 F9_6 40.6(8) . . . . ?
C2_6 C1_6 C4_6 F9_6 -79.9(6) . . . . ?
C3_6 C1_6 C4_6 F9_6 160.5(5) . . . . ?
Al2 O1_5 C1_5 C4_5 -110.3(4) . . . . ?
Al2 O1_5 C1_5 C3_5 130.7(4) . . . . ?
Al2 O1_5 C1_5 C2_5 10.4(5) . . . . ?
O1_5 C1_5 C2_5 F1_5 -43.8(3) . . . . ?
C4_5 C1_5 C2_5 F1_5 77.3(2) . . . . ?
C3_5 C1_5 C2_5 F1_5 -163.1(2) . . . . ?
O1_5 C1_5 C2_5 F3_5 74.1(3) . . . . ?
C4_5 C1_5 C2_5 F3_5 -164.8(2) . . . . ?
C3_5 C1_5 C2_5 F3_5 -45.2(3) . . . . ?
O1_5 C1_5 C2_5 F2_5 -164.8(2) . . . . ?
C4_5 C1_5 C2_5 F2_5 -43.7(3) . . . . ?
C3_5 C1_5 C2_5 F2_5 75.9(3) . . . . ?
O1_5 C1_5 C3_5 F5_5 -44.6(3) . . . . ?
C4_5 C1_5 C3_5 F5_5 -164.0(2) . . . . ?
C2_5 C1_5 C3_5 F5_5 76.5(2) . . . . ?
O1_5 C1_5 C3_5 F4_5 75.2(3) . . . . ?
C4_5 C1_5 C3_5 F4_5 -44.2(3) . . . . ?
C2_5 C1_5 C3_5 F4_5 -163.8(2) . . . . ?
O1_5 C1_5 C3_5 F6_5 -164.3(2) . . . . ?
C4_5 C1_5 C3_5 F6_5 76.3(3) . . . . ?
C2_5 C1_5 C3_5 F6_5 -43.3(3) . . . . ?
O1_5 C1_5 C4_5 F7_5 -39.5(3) . . . . ?
C3_5 C1_5 C4_5 F7_5 78.7(3) . . . . ?
C2_5 C1_5 C4_5 F7_5 -161.2(2) . . . . ?
O1_5 C1_5 C4_5 F8_5 -160.6(2) . . . . ?
C3_5 C1_5 C4_5 F8_5 -42.4(3) . . . . ?
C2_5 C1_5 C4_5 F8_5 77.7(3) . . . . ?
O1_5 C1_5 C4_5 F9_5 79.8(2) . . . . ?
C3_5 C1_5 C4_5 F9_5 -162.0(2) . . . . ?
C2_5 C1_5 C4_5 F9_5 -42.0(3) . . . . ?
Al2 O1_4 C1_4 C2_4 -64.5(4) . . . . ?
Al2 O1_4 C1_4 C3_4 56.0(4) . . . . ?
Al2 O1_4 C1_4 C4_4 176.2(2) . . . . ?
O1_4 C1_4 C2_4 F3_4 44.7(3) . . . . ?
C3_4 C1_4 C2_4 F3_4 -76.8(2) . . . . ?
C4_4 C1_4 C2_4 F3_4 163.18(19) . . . . ?
O1_4 C1_4 C2_4 F2_4 166.25(18) . . . . ?
C3_4 C1_4 C2_4 F2_4 44.7(2) . . . . ?
C4_4 C1_4 C2_4 F2_4 -75.3(2) . . . . ?
O1_4 C1_4 C2_4 F1_4 -73.8(2) . . . . ?
C3_4 C1_4 C2_4 F1_4 164.68(18) . . . . ?
C4_4 C1_4 C2_4 F1_4 44.7(2) . . . . ?
O1_4 C1_4 C3_4 F4_4 41.5(3) . . . . ?
C2_4 C1_4 C3_4 F4_4 162.75(19) . . . . ?
C4_4 C1_4 C3_4 F4_4 -77.6(2) . . . . ?
O1_4 C1_4 C3_4 F6_4 162.10(19) . . . . ?
C2_4 C1_4 C3_4 F6_4 -76.6(2) . . . . ?
C4_4 C1_4 C3_4 F6_4 43.0(3) . . . . ?
O1_4 C1_4 C3_4 F5_4 -77.3(2) . . . . ?
C2_4 C1_4 C3_4 F5_4 43.9(2) . . . . ?
C4_4 C1_4 C3_4 F5_4 163.58(18) . . . . ?
O1_4 C1_4 C4_4 F9_4 41.9(3) . . . . ?
C2_4 C1_4 C4_4 F9_4 -77.9(2) . . . . ?
C3_4 C1_4 C4_4 F9_4 162.66(19) . . . . ?
O1_4 C1_4 C4_4 F7_4 -77.2(2) . . . . ?
C2_4 C1_4 C4_4 F7_4 162.98(19) . . . . ?
C3_4 C1_4 C4_4 F7_4 43.5(3) . . . . ?
O1_4 C1_4 C4_4 F8_4 162.6(2) . . . . ?
C2_4 C1_4 C4_4 F8_4 42.8(3) . . . . ?
C3_4 C1_4 C4_4 F8_4 -76.7(3) . . . . ?
Al1 O1_3 C1_3 C4_3 -71.9(4) . . . . ?
Al1 O1_3 C1_3 C3_3 168.9(2) . . . . ?
Al1 O1_3 C1_3 C2_3 49.4(4) . . . . ?
O1_3 C1_3 C2_3 F2_3 162.49(19) . . . . ?
C4_3 C1_3 C2_3 F2_3 -75.7(2) . . . . ?
C3_3 C1_3 C2_3 F2_3 44.5(3) . . . . ?
O1_3 C1_3 C2_3 F3_3 41.9(3) . . . . ?
C4_3 C1_3 C2_3 F3_3 163.7(2) . . . . ?
C3_3 C1_3 C2_3 F3_3 -76.1(2) . . . . ?
O1_3 C1_3 C2_3 F1_3 -76.8(2) . . . . ?
C4_3 C1_3 C2_3 F1_3 45.0(3) . . . . ?
C3_3 C1_3 C2_3 F1_3 165.18(19) . . . . ?
O1_3 C1_3 C3_3 F5_3 -71.6(2) . . . . ?
C4_3 C1_3 C3_3 F5_3 168.84(19) . . . . ?
C2_3 C1_3 C3_3 F5_3 48.9(2) . . . . ?
O1_3 C1_3 C3_3 F4_3 47.5(3) . . . . ?
C4_3 C1_3 C3_3 F4_3 -72.2(2) . . . . ?
C2_3 C1_3 C3_3 F4_3 167.92(19) . . . . ?
O1_3 C1_3 C3_3 F6_3 167.93(19) . . . . ?
C4_3 C1_3 C3_3 F6_3 48.3(3) . . . . ?
C2_3 C1_3 C3_3 F6_3 -71.6(2) . . . . ?
O1_3 C1_3 C4_3 F9_3 44.7(3) . . . . ?
C3_3 C1_3 C4_3 F9_3 162.3(2) . . . . ?
C2_3 C1_3 C4_3 F9_3 -77.6(2) . . . . ?
O1_3 C1_3 C4_3 F7_3 -74.1(2) . . . . ?
C3_3 C1_3 C4_3 F7_3 43.5(3) . . . . ?
C2_3 C1_3 C4_3 F7_3 163.6(2) . . . . ?
O1_3 C1_3 C4_3 F8_3 165.96(19) . . . . ?
C3_3 C1_3 C4_3 F8_3 -76.5(2) . . . . ?
C2_3 C1_3 C4_3 F8_3 43.7(3) . . . . ?
Al1 O1_2 C1_2 C3_2 71.0(4) . . . . ?
Al1 O1_2 C1_2 C4_2 -170.7(3) . . . . ?
Al1 O1_2 C1_2 C2_2 -50.4(4) . . . . ?
O1_2 C1_2 C2_2 F1_2 -39.1(3) . . . . ?
C3_2 C1_2 C2_2 F1_2 -161.2(2) . . . . ?
C4_2 C1_2 C2_2 F1_2 79.4(3) . . . . ?
O1_2 C1_2 C2_2 F3_2 80.5(3) . . . . ?
C3_2 C1_2 C2_2 F3_2 -41.7(3) . . . . ?
C4_2 C1_2 C2_2 F3_2 -161.1(2) . . . . ?
O1_2 C1_2 C2_2 F2_2 -159.5(2) . . . . ?
C3_2 C1_2 C2_2 F2_2 78.3(3) . . . . ?
C4_2 C1_2 C2_2 F2_2 -41.1(3) . . . . ?
O1_2 C1_2 C3_2 F4_2 74.0(3) . . . . ?
C4_2 C1_2 C3_2 F4_2 -43.3(3) . . . . ?
C2_2 C1_2 C3_2 F4_2 -163.5(2) . . . . ?
O1_2 C1_2 C3_2 F5_2 -45.1(3) . . . . ?
C4_2 C1_2 C3_2 F5_2 -162.3(2) . . . . ?
C2_2 C1_2 C3_2 F5_2 77.5(3) . . . . ?
O1_2 C1_2 C3_2 F6_2 -165.2(2) . . . . ?
C4_2 C1_2 C3_2 F6_2 77.6(3) . . . . ?
C2_2 C1_2 C3_2 F6_2 -42.7(3) . . . . ?
O1_2 C1_2 C4_2 F7_2 -43.0(3) . . . . ?
C3_2 C1_2 C4_2 F7_2 76.4(2) . . . . ?
C2_2 C1_2 C4_2 F7_2 -164.0(2) . . . . ?
O1_2 C1_2 C4_2 F9_2 76.3(2) . . . . ?
C3_2 C1_2 C4_2 F9_2 -164.2(2) . . . . ?
C2_2 C1_2 C4_2 F9_2 -44.6(3) . . . . ?
O1_2 C1_2 C4_2 F8_2 -164.3(2) . . . . ?
C3_2 C1_2 C4_2 F8_2 -44.8(3) . . . . ?
C2_2 C1_2 C4_2 F8_2 74.8(3) . . . . ?
Al1 O1_1 C1_1 C2_1 -3.9(14) . . . . ?
Al1 O1_1 C1_1 C4_1 -125.0(12) . . . . ?
Al1 O1_1 C1_1 C3_1 116.0(12) . . . . ?
O1_1 C1_1 C2_1 F3_1 77.3(4) . . . . ?
C4_1 C1_1 C2_1 F3_1 -161.9(3) . . . . ?
C3_1 C1_1 C2_1 F3_1 -42.1(4) . . . . ?
O1_1 C1_1 C2_1 F1_1 -42.3(5) . . . . ?
C4_1 C1_1 C2_1 F1_1 78.6(4) . . . . ?
C3_1 C1_1 C2_1 F1_1 -161.7(3) . . . . ?
O1_1 C1_1 C2_1 F2_1 -162.8(5) . . . . ?
C4_1 C1_1 C2_1 F2_1 -42.0(5) . . . . ?
C3_1 C1_1 C2_1 F2_1 77.8(5) . . . . ?
O1_1 C1_1 C3_1 F4_1 73.3(5) . . . . ?
C2_1 C1_1 C3_1 F4_1 -166.6(3) . . . . ?
C4_1 C1_1 C3_1 F4_1 -46.1(4) . . . . ?
O1_1 C1_1 C3_1 F5_1 -46.6(5) . . . . ?
C2_1 C1_1 C3_1 F5_1 73.5(4) . . . . ?
C4_1 C1_1 C3_1 F5_1 -166.0(4) . . . . ?
O1_1 C1_1 C3_1 F6_1 -166.5(4) . . . . ?
C2_1 C1_1 C3_1 F6_1 -46.4(4) . . . . ?
C4_1 C1_1 C3_1 F6_1 74.1(4) . . . . ?
O1_1 C1_1 C4_1 F9_1 76.5(5) . . . . ?
C2_1 C1_1 C4_1 F9_1 -44.5(4) . . . . ?
C3_1 C1_1 C4_1 F9_1 -164.6(4) . . . . ?
O1_1 C1_1 C4_1 F7_1 -43.0(5) . . . . ?
C2_1 C1_1 C4_1 F7_1 -164.0(4) . . . . ?
C3_1 C1_1 C4_1 F7_1 75.9(4) . . . . ?
O1_1 C1_1 C4_1 F8_1 -161.2(4) . . . . ?
C2_1 C1_1 C4_1 F8_1 77.8(4) . . . . ?
C3_1 C1_1 C4_1 F8_1 -42.3(5) . . . . ?
C1_8 O1_8 Al1 O1_2 -55(6) . . . . ?
C1_8 O1_8 Al1 O1_3 174(5) . . . . ?
C1_8 O1_8 Al1 F1 61(6) . . . . ?
C1_1 O1_1 Al1 O1_2 -33.4(13) . . . . ?
C1_1 O1_1 Al1 O1_3 -167.4(11) . . . . ?
C1_1 O1_1 Al1 F1 79.1(13) . . . . ?
C1_2 O1_2 Al1 O1_8 -96.8(14) . . . . ?
C1_2 O1_2 Al1 O1_1 -102.0(4) . . . . ?
C1_2 O1_2 Al1 O1_3 31.8(4) . . . . ?
C1_2 O1_2 Al1 F1 142.1(4) . . . . ?
C1_3 O1_3 Al1 O1_8 -1.4(16) . . . . ?
C1_3 O1_3 Al1 O1_1 0.6(4) . . . . ?
C1_3 O1_3 Al1 O1_2 -133.8(3) . . . . ?
C1_3 O1_3 Al1 F1 116.7(3) . . . . ?
C1_7 O1_7 Al2 O1_5 115.0(18) . . . . ?
C1_7 O1_7 Al2 O1_4 -14(2) . . . . ?
C1_7 O1_7 Al2 F2 -131.1(18) . . . . ?
C1_5 O1_5 Al2 O1_7 62.0(7) . . . . ?
C1_5 O1_5 Al2 O1_4 -167.6(4) . . . . ?
C1_5 O1_5 Al2 O1_6 57.3(5) . . . . ?
C1_5 O1_5 Al2 F2 -51.6(4) . . . . ?
C1_4 O1_4 Al2 O1_7 129.3(5) . . . . ?
C1_4 O1_4 Al2 O1_5 2.0(3) . . . . ?
C1_4 O1_4 Al2 O1_6 141.2(4) . . . . ?
C1_4 O1_4 Al2 F2 -113.7(3) . . . . ?
C1_6 O1_6 Al2 O1_5 70.7(12) . . . . ?
C1_6 O1_6 Al2 O1_4 -64.7(11) . . . . ?
C1_6 O1_6 Al2 F2 -175.7(10) . . . . ?

_refine_diff_density_max         0.915
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_p21n_a
_database_code_depnum_ccdc_archive 'CCDC 1952380'
loop_
_audit_author_name
_audit_author_address
'Jan Bohnenberger'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C16 Al F36 O4), C8 I3 Mo2 O8, C6 Mo O6'
_chemical_formula_sum            'C46 Al2 F72 I3 Mo3 O22'
_chemical_formula_weight         2994.95

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'
O O 0.0106 0.0060 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   13.9703(4)
_cell_length_b                   28.8124(9)
_cell_length_c                   20.6169(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.4430(10)
_cell_angle_gamma                90
_cell_volume                     8298.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      4.526
_cell_measurement_theta_max      60.943

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.397
_exptl_crystal_F_000             5644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.812
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6409
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart Apex II Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            279748
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         0.707
_diffrn_reflns_theta_max         30.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             25308
_reflns_number_gt                22082
_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       'APEX2 v2013..6-2'
_computing_cell_refinement       'SAINT V8.38A (1, 2016)'
_computing_data_reduction        'SAINT V8.38A (1, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  ShelXle-861
_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)+(0.0392P)²+17.4751P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25308
_refine_ls_number_parameters     2007
_refine_ls_number_restraints     4922
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      0.985
_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
O1_14 O 0.826(2) 0.8450(14) 0.530(2) 0.021(6) Uani 0.141(5) 1 d D U P A 2
C1_14 C 0.8787(15) 0.8369(6) 0.5834(13) 0.0206(5) Uani 0.141(5) 1 d D U P A 2
C2_14 C 0.8636(12) 0.8773(7) 0.6315(9) 0.034(4) Uani 0.141(5) 1 d D U P A 2
F1_14 F 0.859(3) 0.9180(14) 0.604(3) 0.045(8) Uani 0.141(5) 1 d D U P A 2
F2_14 F 0.9312(17) 0.8810(18) 0.6749(13) 0.035(5) Uani 0.141(5) 1 d D U P A 2
F3_14 F 0.7845(13) 0.8743(7) 0.6637(10) 0.038(4) Uani 0.141(5) 1 d D U P A 2
C3_14 C 0.8459(13) 0.7903(6) 0.6127(8) 0.037(4) Uani 0.141(5) 1 d D U P A 2
F4_14 F 0.8774(15) 0.7552(6) 0.5804(11) 0.045(4) Uani 0.141(5) 1 d D U P A 2
F5_14 F 0.7549(17) 0.7805(13) 0.615(2) 0.041(6) Uani 0.141(5) 1 d D U P A 2
F6_14 F 0.8781(19) 0.7849(9) 0.6719(10) 0.050(6) Uani 0.141(5) 1 d D U P A 2
C4_14 C 0.9846(13) 0.8344(5) 0.5624(8) 0.028(3) Uani 0.141(5) 1 d D U P A 2
F7_14 F 1.005(2) 0.8113(8) 0.5102(13) 0.031(5) Uani 0.141(5) 1 d D U P A 2
F8_14 F 1.035(2) 0.8156(10) 0.6086(15) 0.041(6) Uani 0.141(5) 1 d D U P A 2
F9_14 F 1.0180(13) 0.8752(6) 0.5508(10) 0.042(4) Uani 0.141(5) 1 d D U P A 2
O1_13 O 0.7360(15) 0.3333(6) 0.4413(9) 0.0214(4) Uani 0.084(2) 1 d D U P B 2
C1_13 C 0.6936(13) 0.2926(7) 0.4247(9) 0.0230(6) Uani 0.084(2) 1 d D U P B 2
C2_13 C 0.7739(18) 0.2618(8) 0.3954(10) 0.032(4) Uani 0.084(2) 1 d D U P B 2
F1_13 F 0.8310(19) 0.2861(9) 0.3571(12) 0.048(6) Uani 0.084(2) 1 d D U P B 2
F2_13 F 0.735(2) 0.2279(9) 0.3612(14) 0.050(7) Uani 0.084(2) 1 d D U P B 2
F3_13 F 0.8292(16) 0.2430(8) 0.4414(10) 0.036(5) Uani 0.084(2) 1 d D U P B 2
C3_13 C 0.6520(14) 0.2705(7) 0.4871(12) 0.031(4) Uani 0.084(2) 1 d D U P B 2
F4_13 F 0.5700(14) 0.2902(8) 0.5046(15) 0.044(6) Uani 0.084(2) 1 d D U P B 2
F5_13 F 0.7120(14) 0.2751(7) 0.5370(9) 0.031(4) Uani 0.084(2) 1 d D U P B 2
F6_13 F 0.6345(19) 0.2258(7) 0.4788(15) 0.053(7) Uani 0.084(2) 1 d D U P B 2
C4_13 C 0.6134(17) 0.3031(8) 0.3743(12) 0.033(4) Uani 0.084(2) 1 d D U P B 2
F7_13 F 0.5619(17) 0.3391(8) 0.3935(16) 0.039(6) Uani 0.084(2) 1 d D U P B 2
F8_13 F 0.555(2) 0.2672(11) 0.365(2) 0.049(8) Uani 0.084(2) 1 d D U P B 2
F9_13 F 0.6501(18) 0.3133(10) 0.3175(11) 0.052(6) Uani 0.084(2) 1 d D U P B 2
O1_12 O 0.6679(13) 0.3956(6) 0.5338(12) 0.0195(8) Uani 0.227(4) 1 d D U P B 2
C1_12 C 0.6171(12) 0.4116(5) 0.5847(9) 0.0239(5) Uani 0.227(4) 1 d D U P B 2
C2_12 C 0.6511(8) 0.4602(4) 0.6063(6) 0.035(3) Uani 0.227(4) 1 d D U P B 2
F1_12 F 0.7453(9) 0.4628(5) 0.6085(9) 0.065(4) Uani 0.227(4) 1 d D U P B 2
F2_12 F 0.6191(9) 0.4711(5) 0.6651(5) 0.060(3) Uani 0.227(4) 1 d D U P B 2
F3_12 F 0.618(2) 0.4906(9) 0.5626(10) 0.054(6) Uani 0.227(4) 1 d D U P B 2
C3_12 C 0.5101(10) 0.4135(5) 0.5649(7) 0.045(3) Uani 0.227(4) 1 d D U P B 2
F4_12 F 0.4781(14) 0.3698(6) 0.5670(9) 0.0561(10) Uani 0.227(4) 1 d D U P B 2
F5_12 F 0.4999(14) 0.4322(6) 0.5070(8) 0.067(4) Uani 0.227(4) 1 d D U P B 2
F6_12 F 0.4587(12) 0.4386(5) 0.6063(10) 0.054(4) Uani 0.227(4) 1 d D U P B 2
C4_12 C 0.6317(10) 0.3772(5) 0.6416(7) 0.049(3) Uani 0.227(4) 1 d D U P B 2
F7_12 F 0.6293(14) 0.3339(5) 0.6198(10) 0.076(5) Uani 0.227(4) 1 d D U P B 2
F8_12 F 0.5638(9) 0.3823(4) 0.6853(7) 0.0618(11) Uani 0.227(4) 1 d D U P B 2
F9_12 F 0.7190(16) 0.3866(10) 0.6650(18) 0.055(5) Uani 0.227(4) 1 d D U P B 2
O1_11 O 0.765(3) 0.9281(7) 0.4673(19) 0.0211(9) Uani 0.215(3) 1 d D U P A 3
C1_11 C 0.8112(15) 0.9563(6) 0.4253(11) 0.0200(8) Uani 0.215(3) 1 d D U P A 3
C2_11 C 0.7455(12) 0.9648(5) 0.3664(9) 0.0276(14) Uani 0.215(3) 1 d D U P A 3
F1_11 F 0.7416(10) 0.9267(5) 0.3278(5) 0.045(3) Uani 0.215(3) 1 d D U P A 3
F2_11 F 0.774(3) 1.0014(7) 0.3308(14) 0.046(6) Uani 0.215(3) 1 d D U P A 3
F3_11 F 0.6554(7) 0.9735(5) 0.3830(7) 0.051(4) Uani 0.215(3) 1 d D U P A 3
C3_11 C 0.8330(11) 1.0022(6) 0.4604(9) 0.032(3) Uani 0.215(3) 1 d D U P A 3
F4_11 F 0.8695(11) 0.9948(5) 0.5194(7) 0.052(4) Uani 0.215(3) 1 d D U P A 3
F5_11 F 0.7544(9) 1.0282(4) 0.4642(9) 0.058(4) Uani 0.215(3) 1 d D U P A 3
F6_11 F 0.899(2) 1.0272(14) 0.4284(18) 0.044(6) Uani 0.215(3) 1 d D U P A 3
C4_11 C 0.9032(15) 0.9327(6) 0.4025(10) 0.030(3) Uani 0.215(3) 1 d D U P A 3
F7_11 F 0.9724(14) 0.9357(6) 0.4473(9) 0.039(3) Uani 0.215(3) 1 d D U P A 3
F8_11 F 0.939(3) 0.9492(10) 0.3465(12) 0.036(4) Uani 0.215(3) 1 d D U P A 3
F9_11 F 0.8903(10) 0.8872(5) 0.3918(8) 0.035(3) Uani 0.215(3) 1 d D U P A 3
O1_10 O 0.767(2) 0.9270(6) 0.4638(16) 0.0211(9) Uani 0.354(3) 1 d D U P A 2
C1_10 C 0.8131(11) 0.9529(6) 0.4198(9) 0.0200(8) Uani 0.354(3) 1 d D U P A 2
C2_10 C 0.7392(8) 0.9761(3) 0.3729(6) 0.0276(14) Uani 0.354(3) 1 d D U P A 2
F1_10 F 0.6791(11) 0.9431(6) 0.3507(13) 0.033(3) Uani 0.354(3) 1 d D U P A 2
F2_10 F 0.7821(15) 0.9930(4) 0.3192(8) 0.032(3) Uani 0.354(3) 1 d D U P A 2
F3_10 F 0.6928(6) 1.0107(3) 0.4011(4) 0.0408(18) Uani 0.354(3) 1 d D U P A 2
C3_10 C 0.8684(7) 0.9923(3) 0.4562(5) 0.036(2) Uani 0.354(3) 1 d D U P A 2
F4_10 F 0.9478(6) 0.9744(3) 0.4836(5) 0.064(3) Uani 0.354(3) 1 d D U P A 2
F5_10 F 0.8117(13) 1.0095(9) 0.5024(8) 0.046(4) Uani 0.354(3) 1 d D U P A 2
F6_10 F 0.8935(18) 1.0269(10) 0.4163(14) 0.047(6) Uani 0.354(3) 1 d D U P A 2
C4_10 C 0.8873(7) 0.9245(3) 0.3796(5) 0.0324(19) Uani 0.354(3) 1 d D U P A 2
F7_10 F 0.9373(17) 0.8953(5) 0.4177(11) 0.041(3) Uani 0.354(3) 1 d D U P A 2
F8_10 F 0.9505(18) 0.9535(9) 0.3514(11) 0.047(5) Uani 0.354(3) 1 d D U P A 2
F9_10 F 0.8416(7) 0.9008(3) 0.3326(5) 0.044(2) Uani 0.354(3) 1 d D U P A 2
O1_9 O 0.801(2) 0.4033(10) 0.4283(10) 0.0250(10) Uani 0.404(5) 1 d D U P B 2
C1_9 C 0.8146(8) 0.4439(7) 0.3970(7) 0.0244(7) Uani 0.404(5) 1 d D U P B 2
C2_9 C 0.7188(6) 0.4675(3) 0.3844(4) 0.0312(15) Uani 0.404(5) 1 d D U P B 2
F1_9 F 0.6509(10) 0.4383(5) 0.3642(7) 0.065(4) Uani 0.404(5) 1 d D U P B 2
F2_9 F 0.7250(17) 0.4997(5) 0.3368(8) 0.046(3) Uani 0.404(5) 1 d D U P B 2
F3_9 F 0.6878(5) 0.4891(2) 0.4359(3) 0.0499(18) Uani 0.404(5) 1 d D U P B 2
C3_9 C 0.8801(7) 0.4756(3) 0.4361(6) 0.052(2) Uani 0.404(5) 1 d D U P B 2
F4_9 F 0.9719(5) 0.4629(3) 0.4321(6) 0.090(3) Uani 0.404(5) 1 d D U P B 2
F5_9 F 0.8558(12) 0.4734(4) 0.4981(6) 0.067(4) Uani 0.404(5) 1 d D U P B 2
F6_9 F 0.8735(15) 0.5196(5) 0.4164(11) 0.066(5) Uani 0.404(5) 1 d D U P B 2
C4_9 C 0.8670(8) 0.4321(4) 0.3345(6) 0.0406(13) Uani 0.404(5) 1 d D U P B 2
F7_9 F 0.9347(8) 0.4007(3) 0.3434(5) 0.071(3) Uani 0.404(5) 1 d D U P B 2
F8_9 F 0.9084(17) 0.4696(6) 0.3073(11) 0.071(5) Uani 0.404(5) 1 d D U P B 2
F9_9 F 0.8063(8) 0.4149(2) 0.2894(3) 0.080(3) Uani 0.404(5) 1 d D U P B 2
O1_8 O 0.770(2) 0.9262(5) 0.4619(13) 0.0211(9) Uani 0.431(3) 1 d D U P A 1
C1_8 C 0.8183(10) 0.9508(5) 0.4169(7) 0.0200(8) Uani 0.431(3) 1 d D U P A 1
C2_8 C 0.9247(7) 0.9345(4) 0.4133(5) 0.032(2) Uani 0.431(3) 1 d D U P A 1
F1_8 F 0.9738(7) 0.9502(4) 0.4637(5) 0.048(2) Uani 0.431(3) 1 d D U P A 1
F2_8 F 0.9691(11) 0.9484(7) 0.3593(9) 0.047(3) Uani 0.431(3) 1 d D U P A 1
F3_8 F 0.9246(16) 0.8882(5) 0.4134(9) 0.044(4) Uani 0.431(3) 1 d D U P A 1
C3_8 C 0.7697(6) 0.9452(3) 0.3490(4) 0.0297(15) Uani 0.431(3) 1 d D U P A 1
F4_8 F 0.6749(9) 0.9474(6) 0.3558(11) 0.049(4) Uani 0.431(3) 1 d D U P A 1
F5_8 F 0.7980(8) 0.9051(3) 0.3221(4) 0.053(2) Uani 0.431(3) 1 d D U P A 1
F6_8 F 0.7961(9) 0.9797(3) 0.3085(5) 0.038(2) Uani 0.431(3) 1 d D U P A 1
C4_8 C 0.8149(6) 1.0027(3) 0.4367(4) 0.0267(15) Uani 0.431(3) 1 d D U P A 1
F7_8 F 0.7291(5) 1.0208(2) 0.4230(4) 0.0452(17) Uani 0.431(3) 1 d D U P A 1
F8_8 F 0.8805(11) 1.0281(6) 0.4048(9) 0.036(3) Uani 0.431(3) 1 d D U P A 1
F9_8 F 0.8337(11) 1.0081(8) 0.4996(6) 0.040(3) Uani 0.431(3) 1 d D U P A 1
O1_7 O 0.64343(14) 0.87889(6) 0.54441(9) 0.0196(4) Uani 1 1 d D U . . .
C1_7 C 0.56157(19) 0.90060(9) 0.56025(12) 0.0194(5) Uani 1 1 d D U . . .
C2_7 C 0.4888(2) 0.90045(10) 0.50294(14) 0.0256(5) Uani 1 1 d D U . . .
F1_7 F 0.53273(15) 0.91226(8) 0.44851(9) 0.0374(4) Uani 1 1 d D U . . .
F2_7 F 0.41653(14) 0.92995(7) 0.51158(11) 0.0374(4) Uani 1 1 d D U . . .
F3_7 F 0.45158(14) 0.85834(7) 0.49412(9) 0.0319(4) Uani 1 1 d D U . . .
C3_7 C 0.5177(2) 0.87362(10) 0.61850(13) 0.0230(5) Uani 1 1 d D U . . .
F4_7 F 0.56223(14) 0.88384(7) 0.67371(8) 0.0325(4) Uani 1 1 d D U . . .
F5_7 F 0.52385(13) 0.82832(6) 0.60942(9) 0.0276(4) Uani 1 1 d D U . . .
F6_7 F 0.42423(13) 0.88375(7) 0.62656(9) 0.0320(4) Uani 1 1 d D U . . .
C4_7 C 0.5821(2) 0.95155(10) 0.58123(15) 0.0292(6) Uani 1 1 d D U . . .
F7_7 F 0.66087(15) 0.95396(7) 0.61778(10) 0.0367(4) Uani 1 1 d D U . . .
F8_7 F 0.51063(15) 0.97010(7) 0.61551(11) 0.0406(5) Uani 1 1 d D U . . .
F9_7 F 0.59621(16) 0.97836(6) 0.52956(11) 0.0386(5) Uani 1 1 d D U . . .
O1_6 O 0.8252(4) 0.8430(2) 0.5284(3) 0.0192(10) Uani 0.859(5) 1 d D U P A 1
C1_6 C 0.8748(3) 0.83760(14) 0.5845(3) 0.0206(5) Uani 0.859(5) 1 d D U P A 1
C2_6 C 0.9555(3) 0.80156(13) 0.57196(18) 0.0330(8) Uani 0.859(5) 1 d D U P A 1
F1_6 F 0.9207(3) 0.75902(11) 0.5691(2) 0.0538(10) Uani 0.859(5) 1 d D U P A 1
F2_6 F 1.0243(4) 0.80267(16) 0.6179(2) 0.0416(11) Uani 0.859(5) 1 d D U P A 1
F3_6 F 0.9953(4) 0.8095(2) 0.5158(2) 0.0555(15) Uani 0.859(5) 1 d D U P A 1
C3_6 C 0.9209(3) 0.88358(13) 0.6072(2) 0.0388(10) Uani 0.859(5) 1 d D U P A 1
F4_6 F 0.8600(6) 0.9182(2) 0.6006(5) 0.0573(19) Uani 0.859(5) 1 d D U P A 1
F5_6 F 0.9957(3) 0.89422(13) 0.5711(2) 0.0599(11) Uani 0.859(5) 1 d D U P A 1
F6_6 F 0.9525(4) 0.8817(3) 0.6684(3) 0.0568(16) Uani 0.859(5) 1 d D U P A 1
C4_6 C 0.8091(3) 0.81950(17) 0.63926(18) 0.0398(10) Uani 0.859(5) 1 d D U P A 1
F7_6 F 0.7592(3) 0.85310(19) 0.66588(17) 0.0612(12) Uani 0.859(5) 1 d D U P A 1
F8_6 F 0.8590(4) 0.7985(2) 0.68703(18) 0.0590(14) Uani 0.859(5) 1 d D U P A 1
F9_6 F 0.7468(3) 0.7902(2) 0.6153(4) 0.0593(17) Uani 0.859(5) 1 d D U P A 1
O1_5 O 0.70168(14) 0.83987(6) 0.42219(9) 0.0208(4) Uani 1 1 d D U . . .
C1_5 C 0.6884(2) 0.79814(9) 0.39393(13) 0.0230(5) Uani 1 1 d D U . . .
C2_5 C 0.7699(2) 0.76317(10) 0.41300(15) 0.0306(6) Uani 1 1 d D U . . .
F1_5 F 0.85425(14) 0.78328(7) 0.41074(10) 0.0360(4) Uani 1 1 d D U . . .
F2_5 F 0.77210(18) 0.72649(7) 0.37237(11) 0.0453(5) Uani 1 1 d D U . . .
F3_5 F 0.75597(18) 0.74693(7) 0.47255(10) 0.0405(5) Uani 1 1 d D U . . .
C3_5 C 0.5910(3) 0.77702(12) 0.41435(16) 0.0353(7) Uani 1 1 d D U . . .
F4_5 F 0.51886(15) 0.79983(9) 0.38490(12) 0.0497(6) Uani 1 1 d D U . . .
F5_5 F 0.57916(16) 0.78104(7) 0.47794(10) 0.0398(5) Uani 1 1 d D U . . .
F6_5 F 0.58344(18) 0.73211(8) 0.39909(12) 0.0509(6) Uani 1 1 d D U . . .
C4_5 C 0.6905(2) 0.80572(11) 0.31933(15) 0.0324(6) Uani 1 1 d D U . . .
F7_5 F 0.63781(18) 0.84249(8) 0.30300(10) 0.0441(5) Uani 1 1 d D U . . .
F8_5 F 0.65481(19) 0.76921(8) 0.28658(10) 0.0492(6) Uani 1 1 d D U . . .
F9_5 F 0.77943(16) 0.81161(8) 0.29921(9) 0.0418(5) Uani 1 1 d D U . . .
O1_4 O 0.7972(15) 0.4007(7) 0.4256(7) 0.0250(10) Uani 0.596(5) 1 d D U P B 1
C1_4 C 0.8056(6) 0.4411(5) 0.3932(5) 0.0244(7) Uani 0.596(5) 1 d D U P B 1
C2_4 C 0.7134(5) 0.4484(2) 0.3505(3) 0.0410(13) Uani 0.596(5) 1 d D U P B 1
F1_4 F 0.7121(4) 0.41819(16) 0.3020(2) 0.0631(15) Uani 0.596(5) 1 d D U P B 1
F2_4 F 0.7088(13) 0.4910(4) 0.3257(6) 0.053(3) Uani 0.596(5) 1 d D U P B 1
F3_4 F 0.6373(7) 0.4416(4) 0.3869(4) 0.0517(19) Uani 0.596(5) 1 d D U P B 1
C3_4 C 0.8183(4) 0.48461(19) 0.4371(3) 0.0365(12) Uani 0.596(5) 1 d D U P B 1
F4_4 F 0.8776(7) 0.4748(4) 0.4854(4) 0.061(2) Uani 0.596(5) 1 d D U P B 1
F5_4 F 0.7352(4) 0.49776(14) 0.4619(2) 0.0471(11) Uani 0.596(5) 1 d D U P B 1
F6_4 F 0.8531(10) 0.5208(3) 0.4047(7) 0.058(3) Uani 0.596(5) 1 d D U P B 1
C4_4 C 0.8949(6) 0.4363(3) 0.3480(4) 0.0406(13) Uani 0.596(5) 1 d D U P B 1
F7_4 F 0.9740(3) 0.44235(17) 0.3825(3) 0.0552(12) Uani 0.596(5) 1 d D U P B 1
F8_4 F 0.8897(13) 0.4654(5) 0.2978(7) 0.068(3) Uani 0.596(5) 1 d D U P B 1
F9_4 F 0.8981(4) 0.39458(19) 0.3219(3) 0.0403(11) Uani 0.596(5) 1 d D U P B 1
O1_3 O 0.6756(3) 0.40449(13) 0.5307(3) 0.0195(8) Uani 0.773(4) 1 d D U P B 1
C1_3 C 0.6190(4) 0.40996(18) 0.5830(3) 0.0239(5) Uani 0.773(4) 1 d D U P B 1
C2_3 C 0.6788(3) 0.41865(17) 0.64550(19) 0.0363(9) Uani 0.773(4) 1 d D U P B 1
F1_3 F 0.7133(5) 0.3784(3) 0.6704(5) 0.0489(16) Uani 0.773(4) 1 d D U P B 1
F2_3 F 0.6274(2) 0.43924(16) 0.69247(15) 0.0594(11) Uani 0.773(4) 1 d D U P B 1
F3_3 F 0.7515(2) 0.44699(14) 0.63267(18) 0.0424(8) Uani 0.773(4) 1 d D U P B 1
C3_3 C 0.5542(3) 0.45295(14) 0.5693(2) 0.0326(9) Uani 0.773(4) 1 d D U P B 1
F4_3 F 0.5200(4) 0.45125(14) 0.50929(19) 0.0423(9) Uani 0.773(4) 1 d D U P B 1
F5_3 F 0.6054(6) 0.4925(3) 0.5764(3) 0.0435(13) Uani 0.773(4) 1 d D U P B 1
F6_3 F 0.4793(3) 0.45527(16) 0.6096(2) 0.0460(10) Uani 0.773(4) 1 d D U P B 1
C4_3 C 0.5535(3) 0.36669(16) 0.5932(2) 0.0413(11) Uani 0.773(4) 1 d D U P B 1
F7_3 F 0.4860(3) 0.36481(16) 0.5452(2) 0.0561(10) Uani 0.773(4) 1 d D U P B 1
F8_3 F 0.5098(3) 0.36827(12) 0.6513(2) 0.0618(11) Uani 0.773(4) 1 d D U P B 1
F9_3 F 0.6048(3) 0.32827(13) 0.5919(2) 0.0453(10) Uani 0.773(4) 1 d D U P B 1
O1_2 O 0.74344(16) 0.31646(7) 0.48048(10) 0.0214(4) Uani 0.916(2) 1 d D U P B 1
C1_2 C 0.7113(2) 0.28560(10) 0.43628(15) 0.0230(6) Uani 0.916(2) 1 d D U P B 1
C2_2 C 0.6087(3) 0.29798(12) 0.4133(2) 0.0353(8) Uani 0.916(2) 1 d D U P B 1
F1_2 F 0.54500(17) 0.28729(10) 0.45884(16) 0.0484(6) Uani 0.916(2) 1 d D U P B
1
F2_2 F 0.5828(3) 0.27576(13) 0.3588(2) 0.0518(9) Uani 0.916(2) 1 d D U P B 1
F3_2 F 0.6014(2) 0.34336(9) 0.40173(14) 0.0409(6) Uani 0.916(2) 1 d D U P B 1
C3_2 C 0.7797(3) 0.28334(12) 0.37700(17) 0.0306(7) Uani 0.916(2) 1 d D U P B 1
F4_2 F 0.86990(16) 0.28709(8) 0.39548(12) 0.0387(5) Uani 0.916(2) 1 d D U P B 1
F5_2 F 0.7611(2) 0.31810(8) 0.33645(10) 0.0435(6) Uani 0.916(2) 1 d D U P B 1
F6_2 F 0.7708(2) 0.24389(9) 0.34340(13) 0.0413(6) Uani 0.916(2) 1 d D U P B 1
C4_2 C 0.7096(3) 0.23686(11) 0.47005(19) 0.0331(7) Uani 0.916(2) 1 d D U P B 1
F7_2 F 0.79825(17) 0.21981(7) 0.47534(13) 0.0408(6) Uani 0.916(2) 1 d D U P B 1
F8_2 F 0.65880(17) 0.20624(8) 0.43436(14) 0.0437(6) Uani 0.916(2) 1 d D U P B 1
F9_2 F 0.67337(19) 0.23912(8) 0.52808(12) 0.0442(6) Uani 0.916(2) 1 d D U P B 1
O1_1 O 0.86053(15) 0.37353(7) 0.55398(10) 0.0245(4) Uani 1 1 d D U . . .
C1_1 C 0.94370(19) 0.35489(10) 0.57479(13) 0.0216(5) Uani 1 1 d D U . . .
C2_1 C 0.9306(2) 0.30336(10) 0.59539(14) 0.0276(6) Uani 1 1 d D U . . .
F1_1 F 0.84805(15) 0.29776(7) 0.62565(10) 0.0368(4) Uani 1 1 d D U . . .
F2_1 F 1.00046(16) 0.28871(7) 0.63557(10) 0.0380(4) Uani 1 1 d D U . . .
F3_1 F 0.93047(16) 0.27545(7) 0.54405(10) 0.0374(4) Uani 1 1 d D U . . .
C3_1 C 1.0223(2) 0.35801(12) 0.52168(15) 0.0314(6) Uani 1 1 d D U . . .
F4_1 F 1.05437(16) 0.40118(8) 0.51537(11) 0.0438(5) Uani 1 1 d D U . . .
F5_1 F 0.98627(15) 0.34522(8) 0.46457(9) 0.0380(5) Uani 1 1 d D U . . .
F6_1 F 1.09701(14) 0.33072(8) 0.53460(11) 0.0429(5) Uani 1 1 d D U . . .
C4_1 C 0.9764(2) 0.38383(11) 0.63452(14) 0.0275(6) Uani 1 1 d D U . . .
F7_1 F 0.96574(15) 0.42879(7) 0.62418(10) 0.0341(4) Uani 1 1 d D U . . .
F8_1 F 1.06929(14) 0.37673(8) 0.64965(11) 0.0399(5) Uani 1 1 d D U . . .
F9_1 F 0.92583(15) 0.37288(7) 0.68654(9) 0.0338(4) Uani 1 1 d D U . . .
I1 I 0.10870(2) 0.90321(2) 0.18771(2) 0.03155(5) Uani 1 1 d . . . . .
Mo1 Mo 0.71334(2) 0.62112(2) 0.24462(2) 0.01741(4) Uani 1 1 d . . . . .
Al1 Al 0.73393(5) 0.87236(2) 0.48888(4) 0.01432(13) Uani 1 1 d D . . . .
O1 O 0.88825(18) 0.54845(9) 0.23621(13) 0.0395(6) Uani 1 1 d . . . . .
C1 C 0.8261(2) 0.57281(10) 0.23913(15) 0.0270(6) Uani 1 1 d . . . . .
I2 I 0.23747(2) 0.87166(2) 0.34925(2) 0.02984(5) Uani 1 1 d . . . . .
Al2 Al 0.76931(5) 0.37393(3) 0.49748(4) 0.01451(13) Uani 1 1 d D . . . .
Mo2 Mo 0.29145(2) 0.92877(2) 0.24134(2) 0.02308(5) Uani 1 1 d . . . . .
O2 O 0.7208(2) 0.61562(12) 0.40099(12) 0.0469(7) Uani 1 1 d . . . . .
C2 C 0.7183(2) 0.61771(12) 0.34725(15) 0.0303(6) Uani 1 1 d . . . . .
Mo3 Mo 0.18325(2) 0.81731(2) 0.23800(2) 0.02408(5) Uani 1 1 d . . . . .
I3 I 0.36347(2) 0.84467(2) 0.18531(2) 0.02686(4) Uani 1 1 d . . . . .
O3 O 0.87654(17) 0.70041(8) 0.24428(12) 0.0333(5) Uani 1 1 d . . . . .
C3 C 0.8187(2) 0.67327(10) 0.24470(14) 0.0233(5) Uani 1 1 d . . . . .
O4 O 0.54305(17) 0.69673(8) 0.25412(12) 0.0335(5) Uani 1 1 d . . . . .
C4 C 0.6022(2) 0.67070(10) 0.25063(14) 0.0243(5) Uani 1 1 d . . . . .
O5 O 0.70973(19) 0.62447(9) 0.08794(11) 0.0354(5) Uani 1 1 d . . . . .
C5 C 0.7100(2) 0.62345(10) 0.14214(15) 0.0241(5) Uani 1 1 d . . . . .
O6 O 0.55325(16) 0.54008(8) 0.24281(12) 0.0306(5) Uani 1 1 d . . . . .
C6 C 0.6088(2) 0.56813(10) 0.24364(14) 0.0232(5) Uani 1 1 d . . . . .
O7 O 0.3152(2) 0.95411(11) 0.09283(12) 0.0450(6) Uani 1 1 d . . . . .
C7 C 0.3070(2) 0.94565(13) 0.14539(16) 0.0331(7) Uani 1 1 d . . . . .
O8 O 0.1501(2) 0.99616(9) 0.31639(14) 0.0439(6) Uani 1 1 d . . . . .
C8 C 0.2011(3) 0.97242(11) 0.28992(16) 0.0329(7) Uani 1 1 d . . . . .
O9 O 0.3912(2) 1.02597(9) 0.24072(12) 0.0394(6) Uani 1 1 d . . . . .
C9 C 0.3546(2) 0.99095(12) 0.24076(15) 0.0313(6) Uani 1 1 d . . . . .
O10 O 0.49093(19) 0.91629(11) 0.31347(12) 0.0425(6) Uani 1 1 d . . . . .
C10 C 0.4202(2) 0.92092(12) 0.28842(15) 0.0306(6) Uani 1 1 d . . . . .
O11 O 0.32922(19) 0.75066(9) 0.31162(12) 0.0386(5) Uani 1 1 d . . . . .
C11 C 0.2771(2) 0.77397(11) 0.28553(15) 0.0308(6) Uani 1 1 d . . . . .
O12 O 0.09263(19) 0.71828(8) 0.22898(12) 0.0366(5) Uani 1 1 d . . . . .
C12 C 0.1256(2) 0.75405(11) 0.23205(15) 0.0295(6) Uani 1 1 d . . . . .
O13 O 0.15538(19) 0.79796(10) 0.08749(12) 0.0411(6) Uani 1 1 d . . . . .
C13 C 0.1652(2) 0.80425(12) 0.14084(16) 0.0321(6) Uani 1 1 d . . . . .
O14 O -0.0152(2) 0.82372(11) 0.31079(17) 0.0553(8) Uani 1 1 d . . . . .
C14 C 0.0554(3) 0.82125(13) 0.28536(18) 0.0378(8) 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
O1_14 C1_14 1.347(15) . ?
O1_14 Al1 1.721(15) . ?
C1_14 C3_14 1.543(19) . ?
C1_14 C2_14 1.544(19) . ?
C1_14 C4_14 1.547(19) . ?
C2_14 F3_14 1.297(18) . ?
C2_14 F2_14 1.300(19) . ?
C2_14 F1_14 1.302(19) . ?
C3_14 F4_14 1.290(18) . ?
C3_14 F5_14 1.304(19) . ?
C3_14 F6_14 1.305(18) . ?
C4_14 F9_14 1.288(17) . ?
C4_14 F8_14 1.294(18) . ?
C4_14 F7_14 1.298(18) . ?
O1_13 C1_13 1.357(15) . ?
O1_13 Al2 1.709(13) . ?
C1_13 C3_13 1.55(3) . ?
C1_13 C4_13 1.55(3) . ?
C1_13 C2_13 1.56(3) . ?
C2_13 F2_13 1.322(17) . ?
C2_13 F1_13 1.326(18) . ?
C2_13 F3_13 1.333(17) . ?
C3_13 F6_13 1.323(17) . ?
C3_13 F5_13 1.328(17) . ?
C3_13 F4_13 1.331(17) . ?
C4_13 F9_13 1.316(18) . ?
C4_13 F7_13 1.325(17) . ?
C4_13 F8_13 1.327(18) . ?
O1_12 C1_12 1.352(14) . ?
O1_12 Al2 1.725(13) . ?
C1_12 C2_12 1.544(16) . ?
C1_12 C3_12 1.547(16) . ?
C1_12 C4_12 1.547(16) . ?
C2_12 F1_12 1.319(13) . ?
C2_12 F2_12 1.333(12) . ?
C2_12 F3_12 1.335(15) . ?
C3_12 F5_12 1.317(14) . ?
C3_12 F6_12 1.333(13) . ?
C3_12 F4_12 1.337(14) . ?
C4_12 F8_12 1.321(12) . ?
C4_12 F7_12 1.326(14) . ?
C4_12 F9_12 1.335(15) . ?
O1_11 C1_11 1.352(14) . ?
O1_11 Al1 1.726(13) . ?
C1_11 C4_11 1.53(2) . ?
C1_11 C2_11 1.54(2) . ?
C1_11 C3_11 1.54(2) . ?
C2_11 F3_11 1.331(14) . ?
C2_11 F2_11 1.346(15) . ?
C2_11 F1_11 1.357(14) . ?
C3_11 F4_11 1.332(14) . ?
C3_11 F5_11 1.332(14) . ?
C3_11 F6_11 1.343(15) . ?
C4_11 F7_11 1.334(14) . ?
C4_11 F9_11 1.341(15) . ?
C4_11 F8_11 1.350(15) . ?
O1_10 C1_10 1.346(12) . ?
O1_10 Al1 1.720(12) . ?
C1_10 C2_10 1.560(14) . ?
C1_10 C3_10 1.561(15) . ?
C1_10 C4_10 1.561(14) . ?
C2_10 F3_10 1.326(10) . ?
C2_10 F1_10 1.345(14) . ?
C2_10 F2_10 1.354(12) . ?
C3_10 F5_10 1.340(13) . ?
C3_10 F6_10 1.341(14) . ?
C3_10 F4_10 1.344(11) . ?
C4_10 F7_10 1.343(13) . ?
C4_10 F9_10 1.344(11) . ?
C4_10 F8_10 1.349(14) . ?
O1_9 C1_9 1.350(12) . ?
O1_9 Al2 1.719(12) . ?
C1_9 C3_9 1.519(14) . ?
C1_9 C2_9 1.522(14) . ?
C1_9 C4_9 1.525(15) . ?
C2_9 F3_9 1.308(9) . ?
C2_9 F1_9 1.332(11) . ?
C2_9 F2_9 1.354(12) . ?
C3_9 F5_9 1.328(12) . ?
C3_9 F6_9 1.335(12) . ?
C3_9 F4_9 1.337(11) . ?
C4_9 F7_9 1.322(11) . ?
C4_9 F9_9 1.347(11) . ?
C4_9 F8_9 1.350(13) . ?
O1_8 C1_8 1.351(11) . ?
O1_8 Al1 1.725(10) . ?
C1_8 C4_8 1.551(12) . ?
C1_8 C3_8 1.559(12) . ?
C1_8 C2_8 1.560(12) . ?
C2_8 F1_8 1.322(10) . ?
C2_8 F3_8 1.334(12) . ?
C2_8 F2_8 1.340(12) . ?
C3_8 F4_8 1.335(12) . ?
C3_8 F5_8 1.344(10) . ?
C3_8 F6_8 1.351(9) . ?
C4_8 F9_8 1.332(12) . ?
C4_8 F7_8 1.337(9) . ?
C4_8 F8_8 1.349(11) . ?
O1_7 C1_7 1.346(3) . ?
O1_7 Al1 1.722(2) . ?
C1_7 C2_7 1.553(4) . ?
C1_7 C4_7 1.556(4) . ?
C1_7 C3_7 1.560(4) . ?
C2_7 F1_7 1.328(3) . ?
C2_7 F3_7 1.332(4) . ?
C2_7 F2_7 1.333(3) . ?
C3_7 F5_7 1.322(3) . ?
C3_7 F4_7 1.326(3) . ?
C3_7 F6_7 1.349(3) . ?
C4_7 F7_7 1.331(4) . ?
C4_7 F9_7 1.332(4) . ?
C4_7 F8_7 1.339(3) . ?
O1_6 C1_6 1.352(4) . ?
O1_6 Al1 1.729(3) . ?
C1_6 C3_6 1.544(5) . ?
C1_6 C4_6 1.552(6) . ?
C1_6 C2_6 1.555(5) . ?
C2_6 F3_6 1.309(6) . ?
C2_6 F1_6 1.319(5) . ?
C2_6 F2_6 1.346(5) . ?
C3_6 F4_6 1.316(7) . ?
C3_6 F5_6 1.324(6) . ?
C3_6 F6_6 1.336(6) . ?
C4_6 F9_6 1.306(7) . ?
C4_6 F7_6 1.316(6) . ?
C4_6 F8_6 1.345(5) . ?
O1_5 C1_5 1.348(3) . ?
O1_5 Al1 1.720(2) . ?
C1_5 C3_5 1.551(4) . ?
C1_5 C4_5 1.554(4) . ?
C1_5 C2_5 1.568(4) . ?
C2_5 F1_5 1.315(4) . ?
C2_5 F3_5 1.330(4) . ?
C2_5 F2_5 1.349(3) . ?
C3_5 F5_5 1.328(4) . ?
C3_5 F6_5 1.336(4) . ?
C3_5 F4_5 1.344(4) . ?
C4_5 F9_5 1.324(4) . ?
C4_5 F7_5 1.332(4) . ?
C4_5 F8_5 1.344(4) . ?
O1_4 C1_4 1.348(9) . ?
O1_4 Al2 1.719(8) . ?
C1_4 C3_4 1.555(10) . ?
C1_4 C4_4 1.569(10) . ?
C1_4 C2_4 1.569(10) . ?
C2_4 F3_4 1.321(9) . ?
C2_4 F1_4 1.326(8) . ?
C2_4 F2_4 1.331(10) . ?
C3_4 F4_4 1.320(9) . ?
C3_4 F5_4 1.327(7) . ?
C3_4 F6_4 1.332(10) . ?
C4_4 F9_4 1.317(8) . ?
C4_4 F7_4 1.321(8) . ?
C4_4 F8_4 1.335(10) . ?
O1_3 C1_3 1.351(5) . ?
O1_3 Al2 1.724(4) . ?
C1_3 C2_3 1.551(7) . ?
C1_3 C3_3 1.558(6) . ?
C1_3 C4_3 1.561(7) . ?
C2_3 F3_3 1.332(6) . ?
C2_3 F2_3 1.348(4) . ?
C2_3 F1_3 1.354(9) . ?
C3_3 F4_3 1.324(6) . ?
C3_3 F6_3 1.342(5) . ?
C3_3 F5_3 1.353(9) . ?
C4_3 F9_3 1.319(6) . ?
C4_3 F8_3 1.349(5) . ?
C4_3 F7_3 1.363(7) . ?
O1_2 C1_2 1.348(3) . ?
O1_2 Al2 1.730(2) . ?
C1_2 C2_2 1.546(5) . ?
C1_2 C3_2 1.559(5) . ?
C1_2 C4_2 1.568(4) . ?
C2_2 F3_2 1.333(4) . ?
C2_2 F1_2 1.335(5) . ?
C2_2 F2_2 1.341(5) . ?
C3_2 F4_2 1.318(4) . ?
C3_2 F5_2 1.329(4) . ?
C3_2 F6_2 1.336(4) . ?
C4_2 F9_2 1.304(4) . ?
C4_2 F7_2 1.336(4) . ?
C4_2 F8_2 1.348(4) . ?
O1_1 C1_1 1.347(3) . ?
O1_1 Al2 1.720(2) . ?
C1_1 C4_1 1.553(4) . ?
C1_1 C2_1 1.555(4) . ?
C1_1 C3_1 1.559(4) . ?
C2_1 F1_1 1.325(4) . ?
C2_1 F3_1 1.329(3) . ?
C2_1 F2_1 1.343(3) . ?
C3_1 F5_1 1.329(4) . ?
C3_1 F4_1 1.329(4) . ?
C3_1 F6_1 1.332(4) . ?
C4_1 F7_1 1.321(4) . ?
C4_1 F9_1 1.327(4) . ?
C4_1 F8_1 1.348(3) . ?
I1 Mo2 2.8704(3) . ?
I1 Mo3 2.8755(3) . ?
Mo1 C3 2.104(3) . ?
Mo1 C1 2.106(3) . ?
Mo1 C6 2.113(3) . ?
Mo1 C5 2.114(3) . ?
Mo1 C4 2.114(3) . ?
Mo1 C2 2.119(3) . ?
O1 C1 1.118(4) . ?
I2 Mo2 2.8727(3) . ?
I2 Mo3 2.8741(3) . ?
Mo2 C9 1.997(3) . ?
Mo2 C8 2.049(3) . ?
Mo2 C10 2.050(3) . ?
Mo2 C7 2.050(3) . ?
Mo2 I3 2.8699(3) . ?
O2 C2 1.110(4) . ?
Mo3 C12 1.996(3) . ?
Mo3 C14 2.046(3) . ?
Mo3 C13 2.052(3) . ?
Mo3 C11 2.054(4) . ?
Mo3 I3 2.8606(3) . ?
O3 C3 1.124(4) . ?
O4 C4 1.119(4) . ?
O5 C5 1.118(4) . ?
O6 C6 1.121(4) . ?
O7 C7 1.118(4) . ?
O8 C8 1.130(4) . ?
O9 C9 1.131(4) . ?
O10 C10 1.119(4) . ?
O11 C11 1.125(4) . ?
O12 C12 1.130(4) . ?
O13 C13 1.122(4) . ?
O14 C14 1.122(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_14 O1_14 Al1 152(3) . . ?
O1_14 C1_14 C3_14 108.1(19) . . ?
O1_14 C1_14 C2_14 109(2) . . ?
C3_14 C1_14 C2_14 111.2(16) . . ?
O1_14 C1_14 C4_14 107.3(16) . . ?
C3_14 C1_14 C4_14 110.9(14) . . ?
C2_14 C1_14 C4_14 110.5(15) . . ?
F3_14 C2_14 F2_14 105.7(17) . . ?
F3_14 C2_14 F1_14 104(2) . . ?
F2_14 C2_14 F1_14 105(2) . . ?
F3_14 C2_14 C1_14 113.5(16) . . ?
F2_14 C2_14 C1_14 114(2) . . ?
F1_14 C2_14 C1_14 114(3) . . ?
F4_14 C3_14 F5_14 100.9(18) . . ?
F4_14 C3_14 F6_14 105.9(18) . . ?
F5_14 C3_14 F6_14 105(2) . . ?
F4_14 C3_14 C1_14 112.0(16) . . ?
F5_14 C3_14 C1_14 120(2) . . ?
F6_14 C3_14 C1_14 111.6(18) . . ?
F9_14 C4_14 F8_14 108.9(17) . . ?
F9_14 C4_14 F7_14 103.4(16) . . ?
F8_14 C4_14 F7_14 106(2) . . ?
F9_14 C4_14 C1_14 111.0(15) . . ?
F8_14 C4_14 C1_14 109(2) . . ?
F7_14 C4_14 C1_14 118(2) . . ?
C1_13 O1_13 Al2 151.5(16) . . ?
O1_13 C1_13 C3_13 108.1(15) . . ?
O1_13 C1_13 C4_13 108.2(15) . . ?
C3_13 C1_13 C4_13 111.2(14) . . ?
O1_13 C1_13 C2_13 106.0(14) . . ?
C3_13 C1_13 C2_13 111.3(14) . . ?
C4_13 C1_13 C2_13 111.7(13) . . ?
F2_13 C2_13 F1_13 109(2) . . ?
F2_13 C2_13 F3_13 108.4(19) . . ?
F1_13 C2_13 F3_13 106.8(19) . . ?
F2_13 C2_13 C1_13 109(2) . . ?
F1_13 C2_13 C1_13 112(2) . . ?
F3_13 C2_13 C1_13 111.8(18) . . ?
F6_13 C3_13 F5_13 108.1(19) . . ?
F6_13 C3_13 F4_13 106.9(19) . . ?
F5_13 C3_13 F4_13 106.7(19) . . ?
F6_13 C3_13 C1_13 111(2) . . ?
F5_13 C3_13 C1_13 111.3(17) . . ?
F4_13 C3_13 C1_13 112.2(19) . . ?
F9_13 C4_13 F7_13 108(2) . . ?
F9_13 C4_13 F8_13 107(2) . . ?
F7_13 C4_13 F8_13 108(2) . . ?
F9_13 C4_13 C1_13 110.9(19) . . ?
F7_13 C4_13 C1_13 110(2) . . ?
F8_13 C4_13 C1_13 112(2) . . ?
C1_12 O1_12 Al2 154(2) . . ?
O1_12 C1_12 C2_12 111.8(15) . . ?
O1_12 C1_12 C3_12 108.6(13) . . ?
C2_12 C1_12 C3_12 109.8(12) . . ?
O1_12 C1_12 C4_12 107.6(15) . . ?
C2_12 C1_12 C4_12 108.9(12) . . ?
C3_12 C1_12 C4_12 110.2(13) . . ?
F1_12 C2_12 F2_12 107.3(13) . . ?
F1_12 C2_12 F3_12 109.0(16) . . ?
F2_12 C2_12 F3_12 110.1(14) . . ?
F1_12 C2_12 C1_12 111.4(12) . . ?
F2_12 C2_12 C1_12 111.7(12) . . ?
F3_12 C2_12 C1_12 107.2(17) . . ?
F5_12 C3_12 F6_12 107.7(14) . . ?
F5_12 C3_12 F4_12 112.4(14) . . ?
F6_12 C3_12 F4_12 107.8(12) . . ?
F5_12 C3_12 C1_12 110.6(14) . . ?
F6_12 C3_12 C1_12 112.0(14) . . ?
F4_12 C3_12 C1_12 106.3(13) . . ?
F8_12 C4_12 F7_12 108.6(13) . . ?
F8_12 C4_12 F9_12 112.9(18) . . ?
F7_12 C4_12 F9_12 109.5(16) . . ?
F8_12 C4_12 C1_12 110.8(12) . . ?
F7_12 C4_12 C1_12 110.0(14) . . ?
F9_12 C4_12 C1_12 105.0(17) . . ?
C1_11 O1_11 Al1 148(3) . . ?
O1_11 C1_11 C4_11 109(2) . . ?
O1_11 C1_11 C2_11 108.7(19) . . ?
C4_11 C1_11 C2_11 109.1(14) . . ?
O1_11 C1_11 C3_11 107.9(14) . . ?
C4_11 C1_11 C3_11 111.2(14) . . ?
C2_11 C1_11 C3_11 110.6(13) . . ?
F3_11 C2_11 F2_11 105.9(17) . . ?
F3_11 C2_11 F1_11 105.6(14) . . ?
F2_11 C2_11 F1_11 108.9(17) . . ?
F3_11 C2_11 C1_11 112.8(16) . . ?
F2_11 C2_11 C1_11 112(2) . . ?
F1_11 C2_11 C1_11 110.9(13) . . ?
F4_11 C3_11 F5_11 110.3(16) . . ?
F4_11 C3_11 F6_11 106.1(18) . . ?
F5_11 C3_11 F6_11 107.1(18) . . ?
F4_11 C3_11 C1_11 111.4(15) . . ?
F5_11 C3_11 C1_11 110.5(14) . . ?
F6_11 C3_11 C1_11 111(3) . . ?
F7_11 C4_11 F9_11 105.8(15) . . ?
F7_11 C4_11 F8_11 107.2(19) . . ?
F9_11 C4_11 F8_11 104.6(17) . . ?
F7_11 C4_11 C1_11 111.5(16) . . ?
F9_11 C4_11 C1_11 111.9(15) . . ?
F8_11 C4_11 C1_11 115(2) . . ?
C1_10 O1_10 Al1 147(2) . . ?
O1_10 C1_10 C2_10 109.5(15) . . ?
O1_10 C1_10 C3_10 108.6(13) . . ?
C2_10 C1_10 C3_10 108.0(11) . . ?
O1_10 C1_10 C4_10 113.1(19) . . ?
C2_10 C1_10 C4_10 109.5(11) . . ?
C3_10 C1_10 C4_10 107.9(11) . . ?
F3_10 C2_10 F1_10 111.9(10) . . ?
F3_10 C2_10 F2_10 108.0(9) . . ?
F1_10 C2_10 F2_10 104.8(14) . . ?
F3_10 C2_10 C1_10 112.0(9) . . ?
F1_10 C2_10 C1_10 108.5(14) . . ?
F2_10 C2_10 C1_10 111.5(14) . . ?
F5_10 C3_10 F6_10 108.6(16) . . ?
F5_10 C3_10 F4_10 109.5(12) . . ?
F6_10 C3_10 F4_10 108.9(13) . . ?
F5_10 C3_10 C1_10 108.6(14) . . ?
F6_10 C3_10 C1_10 112.1(18) . . ?
F4_10 C3_10 C1_10 109.1(9) . . ?
F7_10 C4_10 F9_10 110.1(12) . . ?
F7_10 C4_10 F8_10 107.5(15) . . ?
F9_10 C4_10 F8_10 108.2(13) . . ?
F7_10 C4_10 C1_10 111.3(15) . . ?
F9_10 C4_10 C1_10 109.6(9) . . ?
F8_10 C4_10 C1_10 110.1(16) . . ?
C1_9 O1_9 Al2 149(2) . . ?
O1_9 C1_9 C3_9 110.7(18) . . ?
O1_9 C1_9 C2_9 110.0(17) . . ?
C3_9 C1_9 C2_9 110.3(11) . . ?
O1_9 C1_9 C4_9 106.4(12) . . ?
C3_9 C1_9 C4_9 106.9(11) . . ?
C2_9 C1_9 C4_9 112.4(11) . . ?
F3_9 C2_9 F1_9 108.4(9) . . ?
F3_9 C2_9 F2_9 106.6(10) . . ?
F1_9 C2_9 F2_9 104.8(11) . . ?
F3_9 C2_9 C1_9 111.7(8) . . ?
F1_9 C2_9 C1_9 113.2(11) . . ?
F2_9 C2_9 C1_9 111.7(13) . . ?
F5_9 C3_9 F6_9 108.7(12) . . ?
F5_9 C3_9 F4_9 107.4(11) . . ?
F6_9 C3_9 F4_9 107.7(11) . . ?
F5_9 C3_9 C1_9 109.0(11) . . ?
F6_9 C3_9 C1_9 111.8(14) . . ?
F4_9 C3_9 C1_9 112.2(9) . . ?
F7_9 C4_9 F9_9 106.9(11) . . ?
F7_9 C4_9 F8_9 107.3(14) . . ?
F9_9 C4_9 F8_9 106.1(13) . . ?
F7_9 C4_9 C1_9 112.5(12) . . ?
F9_9 C4_9 C1_9 111.2(10) . . ?
F8_9 C4_9 C1_9 112.6(16) . . ?
C1_8 O1_8 Al1 147(2) . . ?
O1_8 C1_8 C4_8 108.0(9) . . ?
O1_8 C1_8 C3_8 110.3(15) . . ?
C4_8 C1_8 C3_8 108.7(9) . . ?
O1_8 C1_8 C2_8 110.8(15) . . ?
C4_8 C1_8 C2_8 109.5(10) . . ?
C3_8 C1_8 C2_8 109.5(9) . . ?
F1_8 C2_8 F3_8 110.0(10) . . ?
F1_8 C2_8 F2_8 108.0(11) . . ?
F3_8 C2_8 F2_8 107.5(13) . . ?
F1_8 C2_8 C1_8 110.4(9) . . ?
F3_8 C2_8 C1_8 107.4(12) . . ?
F2_8 C2_8 C1_8 113.4(11) . . ?
F4_8 C3_8 F5_8 112.2(10) . . ?
F4_8 C3_8 F6_8 107.8(11) . . ?
F5_8 C3_8 F6_8 107.2(7) . . ?
F4_8 C3_8 C1_8 109.1(12) . . ?
F5_8 C3_8 C1_8 109.4(7) . . ?
F6_8 C3_8 C1_8 111.2(10) . . ?
F9_8 C4_8 F7_8 109.3(9) . . ?
F9_8 C4_8 F8_8 106.3(12) . . ?
F7_8 C4_8 F8_8 107.2(9) . . ?
F9_8 C4_8 C1_8 111.3(12) . . ?
F7_8 C4_8 C1_8 110.6(7) . . ?
F8_8 C4_8 C1_8 112.0(12) . . ?
C1_7 O1_7 Al1 147.30(18) . . ?
O1_7 C1_7 C2_7 111.5(2) . . ?
O1_7 C1_7 C4_7 110.5(2) . . ?
C2_7 C1_7 C4_7 109.4(2) . . ?
O1_7 C1_7 C3_7 107.2(2) . . ?
C2_7 C1_7 C3_7 109.0(2) . . ?
C4_7 C1_7 C3_7 109.2(2) . . ?
F1_7 C2_7 F3_7 107.5(2) . . ?
F1_7 C2_7 F2_7 107.8(2) . . ?
F3_7 C2_7 F2_7 107.7(2) . . ?
F1_7 C2_7 C1_7 109.8(2) . . ?
F3_7 C2_7 C1_7 111.0(2) . . ?
F2_7 C2_7 C1_7 112.9(2) . . ?
F5_7 C3_7 F4_7 108.1(2) . . ?
F5_7 C3_7 F6_7 107.2(2) . . ?
F4_7 C3_7 F6_7 107.1(2) . . ?
F5_7 C3_7 C1_7 110.9(2) . . ?
F4_7 C3_7 C1_7 111.4(2) . . ?
F6_7 C3_7 C1_7 111.9(2) . . ?
F7_7 C4_7 F9_7 107.2(3) . . ?
F7_7 C4_7 F8_7 107.3(3) . . ?
F9_7 C4_7 F8_7 107.9(2) . . ?
F7_7 C4_7 C1_7 110.9(2) . . ?
F9_7 C4_7 C1_7 110.7(2) . . ?
F8_7 C4_7 C1_7 112.8(2) . . ?
C1_6 O1_6 Al1 146.2(5) . . ?
O1_6 C1_6 C3_6 111.7(4) . . ?
O1_6 C1_6 C4_6 111.0(4) . . ?
C3_6 C1_6 C4_6 108.4(4) . . ?
O1_6 C1_6 C2_6 107.6(3) . . ?
C3_6 C1_6 C2_6 108.8(4) . . ?
C4_6 C1_6 C2_6 109.3(4) . . ?
F3_6 C2_6 F1_6 106.5(4) . . ?
F3_6 C2_6 F2_6 108.2(4) . . ?
F1_6 C2_6 F2_6 108.3(4) . . ?
F3_6 C2_6 C1_6 110.1(4) . . ?
F1_6 C2_6 C1_6 111.1(4) . . ?
F2_6 C2_6 C1_6 112.4(4) . . ?
F4_6 C3_6 F5_6 106.2(5) . . ?
F4_6 C3_6 F6_6 109.6(6) . . ?
F5_6 C3_6 F6_6 106.5(4) . . ?
F4_6 C3_6 C1_6 110.5(5) . . ?
F5_6 C3_6 C1_6 110.9(4) . . ?
F6_6 C3_6 C1_6 112.7(5) . . ?
F9_6 C4_6 F7_6 106.2(5) . . ?
F9_6 C4_6 F8_6 109.0(5) . . ?
F7_6 C4_6 F8_6 107.4(4) . . ?
F9_6 C4_6 C1_6 109.8(4) . . ?
F7_6 C4_6 C1_6 112.0(4) . . ?
F8_6 C4_6 C1_6 112.2(4) . . ?
C1_5 O1_5 Al1 149.86(19) . . ?
O1_5 C1_5 C3_5 110.5(2) . . ?
O1_5 C1_5 C4_5 107.4(2) . . ?
C3_5 C1_5 C4_5 110.3(2) . . ?
O1_5 C1_5 C2_5 111.5(2) . . ?
C3_5 C1_5 C2_5 108.4(2) . . ?
C4_5 C1_5 C2_5 108.6(2) . . ?
F1_5 C2_5 F3_5 109.0(3) . . ?
F1_5 C2_5 F2_5 107.3(3) . . ?
F3_5 C2_5 F2_5 107.6(3) . . ?
F1_5 C2_5 C1_5 110.9(2) . . ?
F3_5 C2_5 C1_5 110.3(2) . . ?
F2_5 C2_5 C1_5 111.6(3) . . ?
F5_5 C3_5 F6_5 107.9(3) . . ?
F5_5 C3_5 F4_5 107.7(3) . . ?
F6_5 C3_5 F4_5 108.0(3) . . ?
F5_5 C3_5 C1_5 110.5(3) . . ?
F6_5 C3_5 C1_5 112.6(3) . . ?
F4_5 C3_5 C1_5 110.0(3) . . ?
F9_5 C4_5 F7_5 109.7(3) . . ?
F9_5 C4_5 F8_5 106.8(3) . . ?
F7_5 C4_5 F8_5 107.1(3) . . ?
F9_5 C4_5 C1_5 110.7(3) . . ?
F7_5 C4_5 C1_5 110.3(3) . . ?
F8_5 C4_5 C1_5 112.2(3) . . ?
C1_4 O1_4 Al2 146.8(16) . . ?
O1_4 C1_4 C3_4 114.7(13) . . ?
O1_4 C1_4 C4_4 106.8(9) . . ?
C3_4 C1_4 C4_4 109.3(7) . . ?
O1_4 C1_4 C2_4 108.6(11) . . ?
C3_4 C1_4 C2_4 107.9(8) . . ?
C4_4 C1_4 C2_4 109.4(7) . . ?
F3_4 C2_4 F1_4 108.9(7) . . ?
F3_4 C2_4 F2_4 108.7(10) . . ?
F1_4 C2_4 F2_4 108.4(7) . . ?
F3_4 C2_4 C1_4 108.8(8) . . ?
F1_4 C2_4 C1_4 109.9(6) . . ?
F2_4 C2_4 C1_4 112.1(10) . . ?
F4_4 C3_4 F5_4 108.5(6) . . ?
F4_4 C3_4 F6_4 108.4(9) . . ?
F5_4 C3_4 F6_4 107.1(7) . . ?
F4_4 C3_4 C1_4 109.6(7) . . ?
F5_4 C3_4 C1_4 111.0(5) . . ?
F6_4 C3_4 C1_4 112.2(8) . . ?
F9_4 C4_4 F7_4 108.1(6) . . ?
F9_4 C4_4 F8_4 105.0(10) . . ?
F7_4 C4_4 F8_4 112.0(9) . . ?
F9_4 C4_4 C1_4 110.7(8) . . ?
F7_4 C4_4 C1_4 109.5(6) . . ?
F8_4 C4_4 C1_4 111.4(11) . . ?
C1_3 O1_3 Al2 145.9(4) . . ?
O1_3 C1_3 C2_3 111.5(5) . . ?
O1_3 C1_3 C3_3 106.9(4) . . ?
C2_3 C1_3 C3_3 109.3(4) . . ?
O1_3 C1_3 C4_3 111.2(4) . . ?
C2_3 C1_3 C4_3 109.2(4) . . ?
C3_3 C1_3 C4_3 108.6(4) . . ?
F3_3 C2_3 F2_3 106.5(4) . . ?
F3_3 C2_3 F1_3 109.3(5) . . ?
F2_3 C2_3 F1_3 107.1(6) . . ?
F3_3 C2_3 C1_3 110.0(4) . . ?
F2_3 C2_3 C1_3 112.4(4) . . ?
F1_3 C2_3 C1_3 111.4(5) . . ?
F4_3 C3_3 F6_3 107.6(4) . . ?
F4_3 C3_3 F5_3 108.6(4) . . ?
F6_3 C3_3 F5_3 107.8(5) . . ?
F4_3 C3_3 C1_3 110.2(4) . . ?
F6_3 C3_3 C1_3 112.4(4) . . ?
F5_3 C3_3 C1_3 110.1(4) . . ?
F9_3 C4_3 F8_3 107.2(4) . . ?
F9_3 C4_3 F7_3 109.0(5) . . ?
F8_3 C4_3 F7_3 109.3(4) . . ?
F9_3 C4_3 C1_3 110.4(4) . . ?
F8_3 C4_3 C1_3 111.2(4) . . ?
F7_3 C4_3 C1_3 109.7(4) . . ?
C1_2 O1_2 Al2 146.8(2) . . ?
O1_2 C1_2 C2_2 111.0(3) . . ?
O1_2 C1_2 C3_2 110.7(3) . . ?
C2_2 C1_2 C3_2 110.0(3) . . ?
O1_2 C1_2 C4_2 107.2(3) . . ?
C2_2 C1_2 C4_2 109.0(3) . . ?
C3_2 C1_2 C4_2 108.8(3) . . ?
F3_2 C2_2 F1_2 107.5(3) . . ?
F3_2 C2_2 F2_2 107.3(4) . . ?
F1_2 C2_2 F2_2 107.6(3) . . ?
F3_2 C2_2 C1_2 110.6(3) . . ?
F1_2 C2_2 C1_2 110.7(3) . . ?
F2_2 C2_2 C1_2 112.9(3) . . ?
F4_2 C3_2 F5_2 107.6(3) . . ?
F4_2 C3_2 F6_2 107.7(3) . . ?
F5_2 C3_2 F6_2 107.3(3) . . ?
F4_2 C3_2 C1_2 111.1(3) . . ?
F5_2 C3_2 C1_2 110.1(3) . . ?
F6_2 C3_2 C1_2 112.7(3) . . ?
F9_2 C4_2 F7_2 108.1(3) . . ?
F9_2 C4_2 F8_2 109.1(3) . . ?
F7_2 C4_2 F8_2 106.7(3) . . ?
F9_2 C4_2 C1_2 111.7(3) . . ?
F7_2 C4_2 C1_2 110.4(3) . . ?
F8_2 C4_2 C1_2 110.7(3) . . ?
C1_1 O1_1 Al2 148.33(19) . . ?
O1_1 C1_1 C4_1 106.6(2) . . ?
O1_1 C1_1 C2_1 111.4(2) . . ?
C4_1 C1_1 C2_1 109.3(2) . . ?
O1_1 C1_1 C3_1 111.3(2) . . ?
C4_1 C1_1 C3_1 108.8(2) . . ?
C2_1 C1_1 C3_1 109.4(2) . . ?
F1_1 C2_1 F3_1 107.8(3) . . ?
F1_1 C2_1 F2_1 107.6(3) . . ?
F3_1 C2_1 F2_1 107.3(2) . . ?
F1_1 C2_1 C1_1 110.4(2) . . ?
F3_1 C2_1 C1_1 111.1(2) . . ?
F2_1 C2_1 C1_1 112.5(2) . . ?
F5_1 C3_1 F4_1 107.4(3) . . ?
F5_1 C3_1 F6_1 107.7(3) . . ?
F4_1 C3_1 F6_1 107.9(3) . . ?
F5_1 C3_1 C1_1 110.0(3) . . ?
F4_1 C3_1 C1_1 111.3(2) . . ?
F6_1 C3_1 C1_1 112.4(3) . . ?
F7_1 C4_1 F9_1 107.7(2) . . ?
F7_1 C4_1 F8_1 107.1(3) . . ?
F9_1 C4_1 F8_1 107.1(2) . . ?
F7_1 C4_1 C1_1 111.5(2) . . ?
F9_1 C4_1 C1_1 111.0(2) . . ?
F8_1 C4_1 C1_1 112.3(2) . . ?
Mo2 I1 Mo3 76.312(9) . . ?
C3 Mo1 C1 87.03(12) . . ?
C3 Mo1 C6 179.15(11) . . ?
C1 Mo1 C6 92.25(11) . . ?
C3 Mo1 C5 89.32(11) . . ?
C1 Mo1 C5 88.74(11) . . ?
C6 Mo1 C5 90.20(11) . . ?
C3 Mo1 C4 91.82(11) . . ?
C1 Mo1 C4 178.82(12) . . ?
C6 Mo1 C4 88.91(11) . . ?
C5 Mo1 C4 91.52(11) . . ?
C3 Mo1 C2 90.84(12) . . ?
C1 Mo1 C2 90.24(12) . . ?
C6 Mo1 C2 89.63(12) . . ?
C5 Mo1 C2 178.96(13) . . ?
C4 Mo1 C2 89.50(12) . . ?
O1_14 Al1 O1_10 111.6(18) . . ?
O1_14 Al1 O1_5 109.4(15) . . ?
O1_10 Al1 O1_5 109.0(11) . . ?
O1_14 Al1 O1_7 105.8(15) . . ?
O1_10 Al1 O1_7 107.3(11) . . ?
O1_5 Al1 O1_7 113.68(10) . . ?
O1_5 Al1 O1_8 107.9(9) . . ?
O1_7 Al1 O1_8 109.5(10) . . ?
O1_5 Al1 O1_11 111.5(13) . . ?
O1_7 Al1 O1_11 105.0(14) . . ?
O1_5 Al1 O1_6 107.4(3) . . ?
O1_7 Al1 O1_6 106.4(3) . . ?
O1_8 Al1 O1_6 112.0(10) . . ?
O1 C1 Mo1 177.5(3) . . ?
Mo2 I2 Mo3 76.297(9) . . ?
O1_13 Al2 O1_9 81.1(13) . . ?
O1_13 Al2 O1_1 130.6(7) . . ?
O1_4 Al2 O1_1 114.5(7) . . ?
O1_9 Al2 O1_1 111.8(11) . . ?
O1_4 Al2 O1_3 107.0(8) . . ?
O1_1 Al2 O1_3 107.2(2) . . ?
O1_13 Al2 O1_12 108.8(11) . . ?
O1_9 Al2 O1_12 113.6(13) . . ?
O1_1 Al2 O1_12 108.4(9) . . ?
O1_4 Al2 O1_2 107.7(7) . . ?
O1_1 Al2 O1_2 106.46(11) . . ?
O1_3 Al2 O1_2 114.29(16) . . ?
C9 Mo2 C8 74.12(13) . . ?
C9 Mo2 C10 73.48(14) . . ?
C8 Mo2 C10 112.21(14) . . ?
C9 Mo2 C7 74.42(13) . . ?
C8 Mo2 C7 113.34(14) . . ?
C10 Mo2 C7 112.59(13) . . ?
C9 Mo2 I3 126.78(10) . . ?
C8 Mo2 I3 159.10(9) . . ?
C10 Mo2 I3 77.79(10) . . ?
C7 Mo2 I3 76.81(10) . . ?
C9 Mo2 I1 128.28(10) . . ?
C8 Mo2 I1 78.23(10) . . ?
C10 Mo2 I1 158.24(10) . . ?
C7 Mo2 I1 77.86(9) . . ?
I3 Mo2 I1 86.668(9) . . ?
C9 Mo2 I2 129.57(9) . . ?
C8 Mo2 I2 78.84(9) . . ?
C10 Mo2 I2 78.74(9) . . ?
C7 Mo2 I2 156.00(10) . . ?
I3 Mo2 I2 85.589(9) . . ?
I1 Mo2 I2 85.028(9) . . ?
O2 C2 Mo1 179.5(3) . . ?
C12 Mo3 C14 74.12(13) . . ?
C12 Mo3 C13 74.09(13) . . ?
C14 Mo3 C13 112.02(14) . . ?
C12 Mo3 C11 74.33(13) . . ?
C14 Mo3 C11 111.25(15) . . ?
C13 Mo3 C11 115.31(13) . . ?
C12 Mo3 I3 125.76(9) . . ?
C14 Mo3 I3 160.13(10) . . ?
C13 Mo3 I3 77.40(9) . . ?
C11 Mo3 I3 77.79(9) . . ?
C12 Mo3 I2 130.56(9) . . ?
C14 Mo3 I2 79.32(10) . . ?
C13 Mo3 I2 155.33(10) . . ?
C11 Mo3 I2 77.71(9) . . ?
I3 Mo3 I2 85.735(9) . . ?
C12 Mo3 I1 128.23(10) . . ?
C14 Mo3 I1 79.00(11) . . ?
C13 Mo3 I1 76.38(10) . . ?
C11 Mo3 I1 157.43(9) . . ?
I3 Mo3 I1 86.746(9) . . ?
I2 Mo3 I1 84.909(9) . . ?
Mo3 I3 Mo2 76.555(8) . . ?
O3 C3 Mo1 178.4(3) . . ?
O4 C4 Mo1 179.5(3) . . ?
O5 C5 Mo1 178.9(3) . . ?
O6 C6 Mo1 179.7(3) . . ?
O7 C7 Mo2 178.9(3) . . ?
O8 C8 Mo2 179.0(3) . . ?
O9 C9 Mo2 179.3(3) . . ?
O10 C10 Mo2 179.1(3) . . ?
O11 C11 Mo3 179.2(3) . . ?
O12 C12 Mo3 179.6(3) . . ?
O13 C13 Mo3 178.7(3) . . ?
O14 C14 Mo3 179.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O1_14 C1_14 C3_14 102(6) . . . . ?
Al1 O1_14 C1_14 C2_14 -19(7) . . . . ?
Al1 O1_14 C1_14 C4_14 -138(6) . . . . ?
O1_14 C1_14 C2_14 F3_14 79(2) . . . . ?
C3_14 C1_14 C2_14 F3_14 -39(2) . . . . ?
C4_14 C1_14 C2_14 F3_14 -163.1(19) . . . . ?
O1_14 C1_14 C2_14 F2_14 -160(3) . . . . ?
C3_14 C1_14 C2_14 F2_14 81(3) . . . . ?
C4_14 C1_14 C2_14 F2_14 -42(3) . . . . ?
O1_14 C1_14 C2_14 F1_14 -39(3) . . . . ?
C3_14 C1_14 C2_14 F1_14 -158(3) . . . . ?
C4_14 C1_14 C2_14 F1_14 78(3) . . . . ?
O1_14 C1_14 C3_14 F4_14 76(3) . . . . ?
C2_14 C1_14 C3_14 F4_14 -165.1(17) . . . . ?
C4_14 C1_14 C3_14 F4_14 -42(3) . . . . ?
O1_14 C1_14 C3_14 F5_14 -42(3) . . . . ?
C2_14 C1_14 C3_14 F5_14 77(3) . . . . ?
C4_14 C1_14 C3_14 F5_14 -160(2) . . . . ?
O1_14 C1_14 C3_14 F6_14 -166(2) . . . . ?
C2_14 C1_14 C3_14 F6_14 -47(2) . . . . ?
C4_14 C1_14 C3_14 F6_14 77(2) . . . . ?
O1_14 C1_14 C4_14 F9_14 76(2) . . . . ?
C3_14 C1_14 C4_14 F9_14 -166.5(17) . . . . ?
C2_14 C1_14 C4_14 F9_14 -43(2) . . . . ?
O1_14 C1_14 C4_14 F8_14 -164(2) . . . . ?
C3_14 C1_14 C4_14 F8_14 -47(2) . . . . ?
C2_14 C1_14 C4_14 F8_14 77(2) . . . . ?
O1_14 C1_14 C4_14 F7_14 -43(3) . . . . ?
C3_14 C1_14 C4_14 F7_14 74(3) . . . . ?
C2_14 C1_14 C4_14 F7_14 -162(2) . . . . ?
Al2 O1_13 C1_13 C3_13 1(4) . . . . ?
Al2 O1_13 C1_13 C4_13 122(3) . . . . ?
Al2 O1_13 C1_13 C2_13 -118(3) . . . . ?
O1_13 C1_13 C2_13 F2_13 -161.6(19) . . . . ?
C3_13 C1_13 C2_13 F2_13 81(2) . . . . ?
C4_13 C1_13 C2_13 F2_13 -44(2) . . . . ?
O1_13 C1_13 C2_13 F1_13 -41(2) . . . . ?
C3_13 C1_13 C2_13 F1_13 -158.6(18) . . . . ?
C4_13 C1_13 C2_13 F1_13 76(2) . . . . ?
O1_13 C1_13 C2_13 F3_13 78(2) . . . . ?
C3_13 C1_13 C2_13 F3_13 -39(2) . . . . ?
C4_13 C1_13 C2_13 F3_13 -164.1(18) . . . . ?
O1_13 C1_13 C3_13 F6_13 -162.0(18) . . . . ?
C4_13 C1_13 C3_13 F6_13 79(2) . . . . ?
C2_13 C1_13 C3_13 F6_13 -46(2) . . . . ?
O1_13 C1_13 C3_13 F5_13 -41(2) . . . . ?
C4_13 C1_13 C3_13 F5_13 -159.9(17) . . . . ?
C2_13 C1_13 C3_13 F5_13 75(2) . . . . ?
O1_13 C1_13 C3_13 F4_13 78(2) . . . . ?
C4_13 C1_13 C3_13 F4_13 -40(2) . . . . ?
C2_13 C1_13 C3_13 F4_13 -165.7(18) . . . . ?
O1_13 C1_13 C4_13 F9_13 73(2) . . . . ?
C3_13 C1_13 C4_13 F9_13 -167.9(18) . . . . ?
C2_13 C1_13 C4_13 F9_13 -43(2) . . . . ?
O1_13 C1_13 C4_13 F7_13 -46(2) . . . . ?
C3_13 C1_13 C4_13 F7_13 73(2) . . . . ?
C2_13 C1_13 C4_13 F7_13 -162.1(19) . . . . ?
O1_13 C1_13 C4_13 F8_13 -167(2) . . . . ?
C3_13 C1_13 C4_13 F8_13 -48(2) . . . . ?
C2_13 C1_13 C4_13 F8_13 77(2) . . . . ?
Al2 O1_12 C1_12 C2_12 71(3) . . . . ?
Al2 O1_12 C1_12 C3_12 -168(3) . . . . ?
Al2 O1_12 C1_12 C4_12 -49(4) . . . . ?
O1_12 C1_12 C2_12 F1_12 -44.2(18) . . . . ?
C3_12 C1_12 C2_12 F1_12 -164.8(14) . . . . ?
C4_12 C1_12 C2_12 F1_12 74.6(17) . . . . ?
O1_12 C1_12 C2_12 F2_12 -164.3(15) . . . . ?
C3_12 C1_12 C2_12 F2_12 75.2(15) . . . . ?
C4_12 C1_12 C2_12 F2_12 -45.5(16) . . . . ?
O1_12 C1_12 C2_12 F3_12 75.0(19) . . . . ?
C3_12 C1_12 C2_12 F3_12 -45.6(19) . . . . ?
C4_12 C1_12 C2_12 F3_12 -166.2(15) . . . . ?
O1_12 C1_12 C3_12 F5_12 -45.5(17) . . . . ?
C2_12 C1_12 C3_12 F5_12 77.0(17) . . . . ?
C4_12 C1_12 C3_12 F5_12 -163.1(14) . . . . ?
O1_12 C1_12 C3_12 F6_12 -165.7(14) . . . . ?
C2_12 C1_12 C3_12 F6_12 -43.2(18) . . . . ?
C4_12 C1_12 C3_12 F6_12 76.8(16) . . . . ?
O1_12 C1_12 C3_12 F4_12 76.8(16) . . . . ?
C2_12 C1_12 C3_12 F4_12 -160.7(13) . . . . ?
C4_12 C1_12 C3_12 F4_12 -40.8(17) . . . . ?
O1_12 C1_12 C4_12 F8_12 -161.1(16) . . . . ?
C2_12 C1_12 C4_12 F8_12 77.5(16) . . . . ?
C3_12 C1_12 C4_12 F8_12 -42.9(18) . . . . ?
O1_12 C1_12 C4_12 F7_12 -41.0(18) . . . . ?
C2_12 C1_12 C4_12 F7_12 -162.4(14) . . . . ?
C3_12 C1_12 C4_12 F7_12 77.2(17) . . . . ?
O1_12 C1_12 C4_12 F9_12 77(2) . . . . ?
C2_12 C1_12 C4_12 F9_12 -45(2) . . . . ?
C3_12 C1_12 C4_12 F9_12 -165.1(18) . . . . ?
Al1 O1_11 C1_11 C4_11 -37(6) . . . . ?
Al1 O1_11 C1_11 C2_11 82(5) . . . . ?
Al1 O1_11 C1_11 C3_11 -158(5) . . . . ?
O1_11 C1_11 C2_11 F3_11 44(2) . . . . ?
C4_11 C1_11 C2_11 F3_11 163.1(14) . . . . ?
C3_11 C1_11 C2_11 F3_11 -74(2) . . . . ?
O1_11 C1_11 C2_11 F2_11 164(2) . . . . ?
C4_11 C1_11 C2_11 F2_11 -77.2(19) . . . . ?
C3_11 C1_11 C2_11 F2_11 45(2) . . . . ?
O1_11 C1_11 C2_11 F1_11 -74.2(18) . . . . ?
C4_11 C1_11 C2_11 F1_11 44.9(19) . . . . ?
C3_11 C1_11 C2_11 F1_11 167.5(15) . . . . ?
O1_11 C1_11 C3_11 F4_11 46(2) . . . . ?
C4_11 C1_11 C3_11 F4_11 -74(2) . . . . ?
C2_11 C1_11 C3_11 F4_11 164.7(15) . . . . ?
O1_11 C1_11 C3_11 F5_11 -77(2) . . . . ?
C4_11 C1_11 C3_11 F5_11 163.1(15) . . . . ?
C2_11 C1_11 C3_11 F5_11 42(2) . . . . ?
O1_11 C1_11 C3_11 F6_11 164(2) . . . . ?
C4_11 C1_11 C3_11 F6_11 44(2) . . . . ?
C2_11 C1_11 C3_11 F6_11 -77(2) . . . . ?
O1_11 C1_11 C4_11 F7_11 -78(2) . . . . ?
C2_11 C1_11 C4_11 F7_11 163.3(16) . . . . ?
C3_11 C1_11 C4_11 F7_11 41(2) . . . . ?
O1_11 C1_11 C4_11 F9_11 40(2) . . . . ?
C2_11 C1_11 C4_11 F9_11 -78.4(19) . . . . ?
C3_11 C1_11 C4_11 F9_11 159.4(17) . . . . ?
O1_11 C1_11 C4_11 F8_11 160(2) . . . . ?
C2_11 C1_11 C4_11 F8_11 41(2) . . . . ?
C3_11 C1_11 C4_11 F8_11 -81(2) . . . . ?
Al1 O1_10 C1_10 C2_10 104(4) . . . . ?
Al1 O1_10 C1_10 C3_10 -138(4) . . . . ?
Al1 O1_10 C1_10 C4_10 -19(5) . . . . ?
O1_10 C1_10 C2_10 F3_10 73.8(18) . . . . ?
C3_10 C1_10 C2_10 F3_10 -44.3(16) . . . . ?
C4_10 C1_10 C2_10 F3_10 -161.6(10) . . . . ?
O1_10 C1_10 C2_10 F1_10 -50.2(18) . . . . ?
C3_10 C1_10 C2_10 F1_10 -168.3(14) . . . . ?
C4_10 C1_10 C2_10 F1_10 74.4(16) . . . . ?
O1_10 C1_10 C2_10 F2_10 -165.1(15) . . . . ?
C3_10 C1_10 C2_10 F2_10 76.8(14) . . . . ?
C4_10 C1_10 C2_10 F2_10 -40.5(15) . . . . ?
O1_10 C1_10 C3_10 F5_10 -42.1(19) . . . . ?
C2_10 C1_10 C3_10 F5_10 76.6(17) . . . . ?
C4_10 C1_10 C3_10 F5_10 -165.0(14) . . . . ?
O1_10 C1_10 C3_10 F6_10 -162(2) . . . . ?
C2_10 C1_10 C3_10 F6_10 -43.4(19) . . . . ?
C4_10 C1_10 C3_10 F6_10 75.0(17) . . . . ?
O1_10 C1_10 C3_10 F4_10 77.2(16) . . . . ?
C2_10 C1_10 C3_10 F4_10 -164.1(11) . . . . ?
C4_10 C1_10 C3_10 F4_10 -45.7(16) . . . . ?
O1_10 C1_10 C4_10 F7_10 -43(2) . . . . ?
C2_10 C1_10 C4_10 F7_10 -165.0(13) . . . . ?
C3_10 C1_10 C4_10 F7_10 77.6(16) . . . . ?
O1_10 C1_10 C4_10 F9_10 79.6(17) . . . . ?
C2_10 C1_10 C4_10 F9_10 -42.9(15) . . . . ?
C3_10 C1_10 C4_10 F9_10 -160.3(11) . . . . ?
O1_10 C1_10 C4_10 F8_10 -161.6(19) . . . . ?
C2_10 C1_10 C4_10 F8_10 76.0(16) . . . . ?
C3_10 C1_10 C4_10 F8_10 -41.4(17) . . . . ?
Al2 O1_9 C1_9 C3_9 52(5) . . . . ?
Al2 O1_9 C1_9 C2_9 -70(5) . . . . ?
Al2 O1_9 C1_9 C4_9 168(4) . . . . ?
O1_9 C1_9 C2_9 F3_9 80.0(15) . . . . ?
C3_9 C1_9 C2_9 F3_9 -42.4(15) . . . . ?
C4_9 C1_9 C2_9 F3_9 -161.6(11) . . . . ?
O1_9 C1_9 C2_9 F1_9 -42.7(19) . . . . ?
C3_9 C1_9 C2_9 F1_9 -165.1(12) . . . . ?
C4_9 C1_9 C2_9 F1_9 75.7(16) . . . . ?
O1_9 C1_9 C2_9 F2_9 -160.7(17) . . . . ?
C3_9 C1_9 C2_9 F2_9 76.9(14) . . . . ?
C4_9 C1_9 C2_9 F2_9 -42.3(17) . . . . ?
O1_9 C1_9 C3_9 F5_9 -42.3(17) . . . . ?
C2_9 C1_9 C3_9 F5_9 79.7(15) . . . . ?
C4_9 C1_9 C3_9 F5_9 -157.7(12) . . . . ?
O1_9 C1_9 C3_9 F6_9 -162.4(18) . . . . ?
C2_9 C1_9 C3_9 F6_9 -40.4(17) . . . . ?
C4_9 C1_9 C3_9 F6_9 82.1(16) . . . . ?
O1_9 C1_9 C3_9 F4_9 76.5(18) . . . . ?
C2_9 C1_9 C3_9 F4_9 -161.5(11) . . . . ?
C4_9 C1_9 C3_9 F4_9 -38.9(16) . . . . ?
O1_9 C1_9 C4_9 F7_9 -41.4(18) . . . . ?
C3_9 C1_9 C4_9 F7_9 76.9(16) . . . . ?
C2_9 C1_9 C4_9 F7_9 -161.9(12) . . . . ?
O1_9 C1_9 C4_9 F9_9 78.3(17) . . . . ?
C3_9 C1_9 C4_9 F9_9 -163.3(10) . . . . ?
C2_9 C1_9 C4_9 F9_9 -42.1(17) . . . . ?
O1_9 C1_9 C4_9 F8_9 -162.8(18) . . . . ?
C3_9 C1_9 C4_9 F8_9 -44.4(17) . . . . ?
C2_9 C1_9 C4_9 F8_9 76.8(16) . . . . ?
Al1 O1_8 C1_8 C4_8 -177(3) . . . . ?
Al1 O1_8 C1_8 C3_8 64(4) . . . . ?
Al1 O1_8 C1_8 C2_8 -57(4) . . . . ?
O1_8 C1_8 C2_8 F1_8 -75.0(16) . . . . ?
C4_8 C1_8 C2_8 F1_8 43.9(13) . . . . ?
C3_8 C1_8 C2_8 F1_8 163.0(9) . . . . ?
O1_8 C1_8 C2_8 F3_8 44.9(16) . . . . ?
C4_8 C1_8 C2_8 F3_8 163.8(12) . . . . ?
C3_8 C1_8 C2_8 F3_8 -77.1(14) . . . . ?
O1_8 C1_8 C2_8 F2_8 163.6(16) . . . . ?
C4_8 C1_8 C2_8 F2_8 -77.5(15) . . . . ?
C3_8 C1_8 C2_8 F2_8 41.6(16) . . . . ?
O1_8 C1_8 C3_8 F4_8 41.7(17) . . . . ?
C4_8 C1_8 C3_8 F4_8 -76.5(14) . . . . ?
C2_8 C1_8 C3_8 F4_8 164.0(12) . . . . ?
O1_8 C1_8 C3_8 F5_8 -81.4(13) . . . . ?
C4_8 C1_8 C3_8 F5_8 160.4(9) . . . . ?
C2_8 C1_8 C3_8 F5_8 40.9(13) . . . . ?
O1_8 C1_8 C3_8 F6_8 160.5(14) . . . . ?
C4_8 C1_8 C3_8 F6_8 42.3(13) . . . . ?
C2_8 C1_8 C3_8 F6_8 -77.3(11) . . . . ?
O1_8 C1_8 C4_8 F9_8 45.2(16) . . . . ?
C3_8 C1_8 C4_8 F9_8 164.9(11) . . . . ?
C2_8 C1_8 C4_8 F9_8 -75.5(14) . . . . ?
O1_8 C1_8 C4_8 F7_8 -76.5(15) . . . . ?
C3_8 C1_8 C4_8 F7_8 43.2(13) . . . . ?
C2_8 C1_8 C4_8 F7_8 162.8(9) . . . . ?
O1_8 C1_8 C4_8 F8_8 164.1(16) . . . . ?
C3_8 C1_8 C4_8 F8_8 -76.2(13) . . . . ?
C2_8 C1_8 C4_8 F8_8 43.4(14) . . . . ?
Al1 O1_7 C1_7 C2_7 48.2(4) . . . . ?
Al1 O1_7 C1_7 C4_7 -73.7(4) . . . . ?
Al1 O1_7 C1_7 C3_7 167.4(3) . . . . ?
O1_7 C1_7 C2_7 F1_7 -45.9(3) . . . . ?
C4_7 C1_7 C2_7 F1_7 76.7(3) . . . . ?
C3_7 C1_7 C2_7 F1_7 -164.0(2) . . . . ?
O1_7 C1_7 C2_7 F3_7 72.8(3) . . . . ?
C4_7 C1_7 C2_7 F3_7 -164.6(2) . . . . ?
C3_7 C1_7 C2_7 F3_7 -45.3(3) . . . . ?
O1_7 C1_7 C2_7 F2_7 -166.1(2) . . . . ?
C4_7 C1_7 C2_7 F2_7 -43.6(3) . . . . ?
C3_7 C1_7 C2_7 F2_7 75.8(3) . . . . ?
O1_7 C1_7 C3_7 F5_7 -42.8(3) . . . . ?
C2_7 C1_7 C3_7 F5_7 78.0(3) . . . . ?
C4_7 C1_7 C3_7 F5_7 -162.6(2) . . . . ?
O1_7 C1_7 C3_7 F4_7 77.6(3) . . . . ?
C2_7 C1_7 C3_7 F4_7 -161.6(2) . . . . ?
C4_7 C1_7 C3_7 F4_7 -42.1(3) . . . . ?
O1_7 C1_7 C3_7 F6_7 -162.4(2) . . . . ?
C2_7 C1_7 C3_7 F6_7 -41.6(3) . . . . ?
C4_7 C1_7 C3_7 F6_7 77.8(3) . . . . ?
O1_7 C1_7 C4_7 F7_7 -40.7(3) . . . . ?
C2_7 C1_7 C4_7 F7_7 -163.8(2) . . . . ?
C3_7 C1_7 C4_7 F7_7 77.0(3) . . . . ?
O1_7 C1_7 C4_7 F9_7 78.1(3) . . . . ?
C2_7 C1_7 C4_7 F9_7 -45.0(3) . . . . ?
C3_7 C1_7 C4_7 F9_7 -164.2(2) . . . . ?
O1_7 C1_7 C4_7 F8_7 -161.0(2) . . . . ?
C2_7 C1_7 C4_7 F8_7 75.9(3) . . . . ?
C3_7 C1_7 C4_7 F8_7 -43.3(3) . . . . ?
Al1 O1_6 C1_6 C3_6 -57.1(10) . . . . ?
Al1 O1_6 C1_6 C4_6 63.9(10) . . . . ?
Al1 O1_6 C1_6 C2_6 -176.5(8) . . . . ?
O1_6 C1_6 C2_6 F3_6 42.4(5) . . . . ?
C3_6 C1_6 C2_6 F3_6 -78.8(5) . . . . ?
C4_6 C1_6 C2_6 F3_6 163.0(4) . . . . ?
O1_6 C1_6 C2_6 F1_6 -75.3(5) . . . . ?
C3_6 C1_6 C2_6 F1_6 163.5(4) . . . . ?
C4_6 C1_6 C2_6 F1_6 45.3(5) . . . . ?
O1_6 C1_6 C2_6 F2_6 163.1(5) . . . . ?
C3_6 C1_6 C2_6 F2_6 41.9(5) . . . . ?
C4_6 C1_6 C2_6 F2_6 -76.3(5) . . . . ?
O1_6 C1_6 C3_6 F4_6 43.4(7) . . . . ?
C4_6 C1_6 C3_6 F4_6 -79.1(6) . . . . ?
C2_6 C1_6 C3_6 F4_6 162.1(6) . . . . ?
O1_6 C1_6 C3_6 F5_6 -74.2(5) . . . . ?
C4_6 C1_6 C3_6 F5_6 163.3(3) . . . . ?
C2_6 C1_6 C3_6 F5_6 44.6(5) . . . . ?
O1_6 C1_6 C3_6 F6_6 166.5(5) . . . . ?
C4_6 C1_6 C3_6 F6_6 43.9(5) . . . . ?
C2_6 C1_6 C3_6 F6_6 -74.8(5) . . . . ?
O1_6 C1_6 C4_6 F9_6 36.6(6) . . . . ?
C3_6 C1_6 C4_6 F9_6 159.6(5) . . . . ?
C2_6 C1_6 C4_6 F9_6 -81.9(5) . . . . ?
O1_6 C1_6 C4_6 F7_6 -81.2(5) . . . . ?
C3_6 C1_6 C4_6 F7_6 41.8(5) . . . . ?
C2_6 C1_6 C4_6 F7_6 160.3(4) . . . . ?
O1_6 C1_6 C4_6 F8_6 158.0(5) . . . . ?
C3_6 C1_6 C4_6 F8_6 -79.0(5) . . . . ?
C2_6 C1_6 C4_6 F8_6 39.5(6) . . . . ?
Al1 O1_5 C1_5 C3_5 79.9(4) . . . . ?
Al1 O1_5 C1_5 C4_5 -159.7(3) . . . . ?
Al1 O1_5 C1_5 C2_5 -40.8(5) . . . . ?
O1_5 C1_5 C2_5 F1_5 -43.5(3) . . . . ?
C3_5 C1_5 C2_5 F1_5 -165.5(2) . . . . ?
C4_5 C1_5 C2_5 F1_5 74.6(3) . . . . ?
O1_5 C1_5 C2_5 F3_5 77.3(3) . . . . ?
C3_5 C1_5 C2_5 F3_5 -44.7(3) . . . . ?
C4_5 C1_5 C2_5 F3_5 -164.6(2) . . . . ?
O1_5 C1_5 C2_5 F2_5 -163.2(2) . . . . ?
C3_5 C1_5 C2_5 F2_5 74.9(3) . . . . ?
C4_5 C1_5 C2_5 F2_5 -45.1(3) . . . . ?
O1_5 C1_5 C3_5 F5_5 -46.0(4) . . . . ?
C4_5 C1_5 C3_5 F5_5 -164.6(3) . . . . ?
C2_5 C1_5 C3_5 F5_5 76.6(3) . . . . ?
O1_5 C1_5 C3_5 F6_5 -166.7(3) . . . . ?
C4_5 C1_5 C3_5 F6_5 74.7(4) . . . . ?
C2_5 C1_5 C3_5 F6_5 -44.1(4) . . . . ?
O1_5 C1_5 C3_5 F4_5 72.8(3) . . . . ?
C4_5 C1_5 C3_5 F4_5 -45.8(3) . . . . ?
C2_5 C1_5 C3_5 F4_5 -164.6(2) . . . . ?
O1_5 C1_5 C4_5 F9_5 76.3(3) . . . . ?
C3_5 C1_5 C4_5 F9_5 -163.1(3) . . . . ?
C2_5 C1_5 C4_5 F9_5 -44.4(3) . . . . ?
O1_5 C1_5 C4_5 F7_5 -45.3(3) . . . . ?
C3_5 C1_5 C4_5 F7_5 75.2(3) . . . . ?
C2_5 C1_5 C4_5 F7_5 -166.0(2) . . . . ?
O1_5 C1_5 C4_5 F8_5 -164.5(3) . . . . ?
C3_5 C1_5 C4_5 F8_5 -44.0(4) . . . . ?
C2_5 C1_5 C4_5 F8_5 74.7(3) . . . . ?
Al2 O1_4 C1_4 C3_4 21(3) . . . . ?
Al2 O1_4 C1_4 C4_4 143(3) . . . . ?
Al2 O1_4 C1_4 C2_4 -100(3) . . . . ?
O1_4 C1_4 C2_4 F3_4 49.1(11) . . . . ?
C3_4 C1_4 C2_4 F3_4 -75.8(10) . . . . ?
C4_4 C1_4 C2_4 F3_4 165.4(9) . . . . ?
O1_4 C1_4 C2_4 F1_4 -70.0(12) . . . . ?
C3_4 C1_4 C2_4 F1_4 165.1(7) . . . . ?
C4_4 C1_4 C2_4 F1_4 46.2(11) . . . . ?
O1_4 C1_4 C2_4 F2_4 169.3(12) . . . . ?
C3_4 C1_4 C2_4 F2_4 44.5(11) . . . . ?
C4_4 C1_4 C2_4 F2_4 -74.4(12) . . . . ?
O1_4 C1_4 C3_4 F4_4 41.6(13) . . . . ?
C4_4 C1_4 C3_4 F4_4 -78.3(10) . . . . ?
C2_4 C1_4 C3_4 F4_4 162.7(8) . . . . ?
O1_4 C1_4 C3_4 F5_4 -78.2(12) . . . . ?
C4_4 C1_4 C3_4 F5_4 161.9(7) . . . . ?
C2_4 C1_4 C3_4 F5_4 43.0(10) . . . . ?
O1_4 C1_4 C3_4 F6_4 162.0(12) . . . . ?
C4_4 C1_4 C3_4 F6_4 42.1(11) . . . . ?
C2_4 C1_4 C3_4 F6_4 -76.8(10) . . . . ?
O1_4 C1_4 C4_4 F9_4 40.2(12) . . . . ?
C3_4 C1_4 C4_4 F9_4 164.7(7) . . . . ?
C2_4 C1_4 C4_4 F9_4 -77.3(10) . . . . ?
O1_4 C1_4 C4_4 F7_4 -78.9(11) . . . . ?
C3_4 C1_4 C4_4 F7_4 45.6(11) . . . . ?
C2_4 C1_4 C4_4 F7_4 163.6(7) . . . . ?
O1_4 C1_4 C4_4 F8_4 156.6(13) . . . . ?
C3_4 C1_4 C4_4 F8_4 -78.8(11) . . . . ?
C2_4 C1_4 C4_4 F8_4 39.2(12) . . . . ?
Al2 O1_3 C1_3 C2_3 55.4(9) . . . . ?
Al2 O1_3 C1_3 C3_3 174.8(6) . . . . ?
Al2 O1_3 C1_3 C4_3 -66.7(9) . . . . ?
O1_3 C1_3 C2_3 F3_3 40.6(5) . . . . ?
C3_3 C1_3 C2_3 F3_3 -77.4(5) . . . . ?
C4_3 C1_3 C2_3 F3_3 163.9(4) . . . . ?
O1_3 C1_3 C2_3 F2_3 159.1(4) . . . . ?
C3_3 C1_3 C2_3 F2_3 41.1(6) . . . . ?
C4_3 C1_3 C2_3 F2_3 -77.7(5) . . . . ?
O1_3 C1_3 C2_3 F1_3 -80.7(6) . . . . ?
C3_3 C1_3 C2_3 F1_3 161.3(6) . . . . ?
C4_3 C1_3 C2_3 F1_3 42.6(7) . . . . ?
O1_3 C1_3 C3_3 F4_3 44.5(6) . . . . ?
C2_3 C1_3 C3_3 F4_3 165.3(4) . . . . ?
C4_3 C1_3 C3_3 F4_3 -75.6(5) . . . . ?
O1_3 C1_3 C3_3 F6_3 164.5(5) . . . . ?
C2_3 C1_3 C3_3 F6_3 -74.7(5) . . . . ?
C4_3 C1_3 C3_3 F6_3 44.4(6) . . . . ?
O1_3 C1_3 C3_3 F5_3 -75.3(5) . . . . ?
C2_3 C1_3 C3_3 F5_3 45.5(6) . . . . ?
C4_3 C1_3 C3_3 F5_3 164.6(5) . . . . ?
O1_3 C1_3 C4_3 F9_3 50.0(6) . . . . ?
C2_3 C1_3 C4_3 F9_3 -73.4(6) . . . . ?
C3_3 C1_3 C4_3 F9_3 167.4(4) . . . . ?
O1_3 C1_3 C4_3 F8_3 168.9(5) . . . . ?
C2_3 C1_3 C4_3 F8_3 45.5(6) . . . . ?
C3_3 C1_3 C4_3 F8_3 -73.7(5) . . . . ?
O1_3 C1_3 C4_3 F7_3 -70.1(6) . . . . ?
C2_3 C1_3 C4_3 F7_3 166.5(4) . . . . ?
C3_3 C1_3 C4_3 F7_3 47.3(6) . . . . ?
Al2 O1_2 C1_2 C2_2 -58.6(5) . . . . ?
Al2 O1_2 C1_2 C3_2 63.9(5) . . . . ?
Al2 O1_2 C1_2 C4_2 -177.6(3) . . . . ?
O1_2 C1_2 C2_2 F3_2 44.2(4) . . . . ?
C3_2 C1_2 C2_2 F3_2 -78.7(4) . . . . ?
C4_2 C1_2 C2_2 F3_2 162.1(3) . . . . ?
O1_2 C1_2 C2_2 F1_2 -74.8(3) . . . . ?
C3_2 C1_2 C2_2 F1_2 162.3(3) . . . . ?
C4_2 C1_2 C2_2 F1_2 43.1(4) . . . . ?
O1_2 C1_2 C2_2 F2_2 164.5(3) . . . . ?
C3_2 C1_2 C2_2 F2_2 41.6(4) . . . . ?
C4_2 C1_2 C2_2 F2_2 -77.6(4) . . . . ?
O1_2 C1_2 C3_2 F4_2 37.7(4) . . . . ?
C2_2 C1_2 C3_2 F4_2 160.7(3) . . . . ?
C4_2 C1_2 C3_2 F4_2 -80.0(3) . . . . ?
O1_2 C1_2 C3_2 F5_2 -81.4(3) . . . . ?
C2_2 C1_2 C3_2 F5_2 41.6(3) . . . . ?
C4_2 C1_2 C3_2 F5_2 160.9(3) . . . . ?
O1_2 C1_2 C3_2 F6_2 158.8(3) . . . . ?
C2_2 C1_2 C3_2 F6_2 -78.2(4) . . . . ?
C4_2 C1_2 C3_2 F6_2 41.1(4) . . . . ?
O1_2 C1_2 C4_2 F9_2 44.5(4) . . . . ?
C2_2 C1_2 C4_2 F9_2 -75.7(4) . . . . ?
C3_2 C1_2 C4_2 F9_2 164.3(3) . . . . ?
O1_2 C1_2 C4_2 F7_2 -75.8(3) . . . . ?
C2_2 C1_2 C4_2 F7_2 164.0(3) . . . . ?
C3_2 C1_2 C4_2 F7_2 44.1(4) . . . . ?
O1_2 C1_2 C4_2 F8_2 166.3(3) . . . . ?
C2_2 C1_2 C4_2 F8_2 46.0(4) . . . . ?
C3_2 C1_2 C4_2 F8_2 -73.9(3) . . . . ?
Al2 O1_1 C1_1 C4_1 175.9(3) . . . . ?
Al2 O1_1 C1_1 C2_1 -64.9(4) . . . . ?
Al2 O1_1 C1_1 C3_1 57.4(5) . . . . ?
O1_1 C1_1 C2_1 F1_1 -38.8(3) . . . . ?
C4_1 C1_1 C2_1 F1_1 78.8(3) . . . . ?
C3_1 C1_1 C2_1 F1_1 -162.2(2) . . . . ?
O1_1 C1_1 C2_1 F3_1 80.8(3) . . . . ?
C4_1 C1_1 C2_1 F3_1 -161.7(2) . . . . ?
C3_1 C1_1 C2_1 F3_1 -42.7(3) . . . . ?
O1_1 C1_1 C2_1 F2_1 -159.0(2) . . . . ?
C4_1 C1_1 C2_1 F2_1 -41.4(3) . . . . ?
C3_1 C1_1 C2_1 F2_1 77.6(3) . . . . ?
O1_1 C1_1 C3_1 F5_1 -45.3(3) . . . . ?
C4_1 C1_1 C3_1 F5_1 -162.5(2) . . . . ?
C2_1 C1_1 C3_1 F5_1 78.2(3) . . . . ?
O1_1 C1_1 C3_1 F4_1 73.6(3) . . . . ?
C4_1 C1_1 C3_1 F4_1 -43.6(3) . . . . ?
C2_1 C1_1 C3_1 F4_1 -162.9(2) . . . . ?
O1_1 C1_1 C3_1 F6_1 -165.3(3) . . . . ?
C4_1 C1_1 C3_1 F6_1 77.5(3) . . . . ?
C2_1 C1_1 C3_1 F6_1 -41.8(3) . . . . ?
O1_1 C1_1 C4_1 F7_1 -43.8(3) . . . . ?
C2_1 C1_1 C4_1 F7_1 -164.3(2) . . . . ?
C3_1 C1_1 C4_1 F7_1 76.3(3) . . . . ?
O1_1 C1_1 C4_1 F9_1 76.2(3) . . . . ?
C2_1 C1_1 C4_1 F9_1 -44.3(3) . . . . ?
C3_1 C1_1 C4_1 F9_1 -163.7(2) . . . . ?
O1_1 C1_1 C4_1 F8_1 -164.0(2) . . . . ?
C2_1 C1_1 C4_1 F8_1 75.5(3) . . . . ?
C3_1 C1_1 C4_1 F8_1 -43.8(3) . . . . ?
C1_14 O1_14 Al1 O1_10 81(7) . . . . ?
C1_14 O1_14 Al1 O1_5 -158(6) . . . . ?
C1_14 O1_14 Al1 O1_7 -35(7) . . . . ?
C1_10 O1_10 Al1 O1_14 80(5) . . . . ?
C1_10 O1_10 Al1 O1_5 -41(5) . . . . ?
C1_10 O1_10 Al1 O1_7 -165(4) . . . . ?
C1_5 O1_5 Al1 O1_14 35.8(16) . . . . ?
C1_5 O1_5 Al1 O1_10 158.1(12) . . . . ?
C1_5 O1_5 Al1 O1_7 -82.2(4) . . . . ?
C1_5 O1_5 Al1 O1_8 156.1(11) . . . . ?
C1_5 O1_5 Al1 O1_11 159.3(16) . . . . ?
C1_5 O1_5 Al1 O1_6 35.2(5) . . . . ?
C1_7 O1_7 Al1 O1_14 162.6(16) . . . . ?
C1_7 O1_7 Al1 O1_10 43.3(12) . . . . ?
C1_7 O1_7 Al1 O1_5 -77.3(3) . . . . ?
C1_7 O1_7 Al1 O1_8 43.5(10) . . . . ?
C1_7 O1_7 Al1 O1_11 44.9(15) . . . . ?
C1_7 O1_7 Al1 O1_6 164.8(4) . . . . ?
C1_8 O1_8 Al1 O1_5 -40(4) . . . . ?
C1_8 O1_8 Al1 O1_7 -164(3) . . . . ?
C1_8 O1_8 Al1 O1_6 78(4) . . . . ?
C1_11 O1_11 Al1 O1_5 -41(6) . . . . ?
C1_11 O1_11 Al1 O1_7 -164(5) . . . . ?
C1_6 O1_6 Al1 O1_5 -160.9(8) . . . . ?
C1_6 O1_6 Al1 O1_7 -38.9(10) . . . . ?
C1_6 O1_6 Al1 O1_8 80.8(14) . . . . ?
C1_13 O1_13 Al2 O1_9 -173(4) . . . . ?
C1_13 O1_13 Al2 O1_1 76(4) . . . . ?
C1_13 O1_13 Al2 O1_12 -61(4) . . . . ?
C1_4 O1_4 Al2 O1_1 -82(3) . . . . ?
C1_4 O1_4 Al2 O1_3 37(3) . . . . ?
C1_4 O1_4 Al2 O1_2 160(3) . . . . ?
C1_9 O1_9 Al2 O1_13 151(5) . . . . ?
C1_9 O1_9 Al2 O1_1 -78(5) . . . . ?
C1_9 O1_9 Al2 O1_12 45(5) . . . . ?
C1_1 O1_1 Al2 O1_13 16.8(10) . . . . ?
C1_1 O1_1 Al2 O1_4 -77.8(9) . . . . ?
C1_1 O1_1 Al2 O1_9 -80.3(13) . . . . ?
C1_1 O1_1 Al2 O1_3 163.7(4) . . . . ?
C1_1 O1_1 Al2 O1_12 153.8(7) . . . . ?
C1_1 O1_1 Al2 O1_2 41.0(4) . . . . ?
C1_3 O1_3 Al2 O1_4 -172.8(10) . . . . ?
C1_3 O1_3 Al2 O1_1 -49.5(8) . . . . ?
C1_3 O1_3 Al2 O1_2 68.2(8) . . . . ?
C1_12 O1_12 Al2 O1_13 142(3) . . . . ?
C1_12 O1_12 Al2 O1_9 -129(3) . . . . ?
C1_12 O1_12 Al2 O1_1 -5(3) . . . . ?
C1_2 O1_2 Al2 O1_4 -27.3(9) . . . . ?
C1_2 O1_2 Al2 O1_1 -150.6(4) . . . . ?
C1_2 O1_2 Al2 O1_3 91.3(4) . . . . ?

_refine_diff_density_max         1.426
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_p-1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1952388'
loop_
_audit_author_name
_audit_author_address
'Jan Bohnenberger'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 Al2 F55 O6, C6 I O6 W'
_chemical_formula_sum            'C30 Al2 F55 I O12 W'
_chemical_formula_weight         1962.01

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'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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                   10.5119(7)
_cell_length_b                   12.5617(8)
_cell_length_c                   21.1226(15)
_cell_angle_alpha                85.595(2)
_cell_angle_beta                 76.545(3)
_cell_angle_gamma                78.485(2)
_cell_volume                     2656.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9698
_cell_measurement_theta_min      4.724
_cell_measurement_theta_max      47.437

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.453
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    3.038
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart ApexII Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56910
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         0.992
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9734
_reflns_number_gt                7851
_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       'APEX2 v2013..6-2'
_computing_cell_refinement       'SAINT V8.38A (1, 2016)'
_computing_data_reduction        'SAINT V8.38A (1, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  ShelXle-861
_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)+(0.0409P)²+7.1229P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9734
_refine_ls_number_parameters     913
_refine_ls_number_restraints     1431
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      0.991
_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
O1_6 O 0.5598(4) 0.6969(3) -0.05732(19) 0.0179(9) Uani 1 1 d D U . . .
C1_6 C 0.6673(6) 0.7409(5) -0.0875(3) 0.0151(12) Uani 1 1 d . U . . .
C2_6 C 0.6527(7) 0.8577(6) -0.0636(3) 0.0255(14) Uani 1 1 d . U . . .
F1_6 F 0.5619(4) 0.9279(3) -0.0879(2) 0.0367(10) Uani 1 1 d . U . . .
F2_6 F 0.7678(4) 0.8941(3) -0.0808(2) 0.0344(10) Uani 1 1 d . U . . .
F3_6 F 0.6130(4) 0.8606(3) 0.00076(19) 0.0371(10) Uani 1 1 d . U . . .
C3_6 C 0.7980(7) 0.6705(5) -0.0751(4) 0.0274(14) Uani 1 1 d . U . . .
F4_6 F 0.7918(4) 0.5659(3) -0.0754(3) 0.0491(13) Uani 1 1 d . U . . .
F5_6 F 0.8159(4) 0.6900(4) -0.0167(2) 0.0483(12) Uani 1 1 d . U . . .
F6_6 F 0.9052(4) 0.6885(3) -0.1198(2) 0.0356(10) Uani 1 1 d . U . . .
C4_6 C 0.6729(6) 0.7484(5) -0.1614(3) 0.0214(13) Uani 1 1 d . U . . .
F7_6 F 0.7164(4) 0.6519(3) -0.18774(19) 0.0366(10) Uani 1 1 d . U . . .
F8_6 F 0.7516(4) 0.8160(3) -0.19364(17) 0.0248(8) Uani 1 1 d . U . . .
F9_6 F 0.5520(4) 0.7848(3) -0.17279(19) 0.0343(10) Uani 1 1 d . U . . .
O1_5 O 0.3065(4) 0.6716(3) 0.0189(2) 0.0202(10) Uani 1 1 d D U . . .
C1_5 C 0.1963(6) 0.7500(5) 0.0195(3) 0.0182(12) Uani 1 1 d . U . . .
C2_5 C 0.1666(6) 0.7658(5) -0.0487(3) 0.0234(13) Uani 1 1 d . U . . .
F1_5 F 0.2560(4) 0.8182(3) -0.08848(18) 0.0297(9) Uani 1 1 d . U . . .
F2_5 F 0.0462(4) 0.8238(3) -0.0484(2) 0.0315(9) Uani 1 1 d . U . . .
F3_5 F 0.1770(4) 0.6721(3) -0.0752(2) 0.0369(10) Uani 1 1 d . U . . .
C3_5 C 0.0784(6) 0.7106(5) 0.0684(3) 0.0260(14) Uani 1 1 d . U . . .
F4_5 F 0.1141(4) 0.6710(4) 0.1230(2) 0.0435(11) Uani 1 1 d . U . . .
F5_5 F 0.0376(4) 0.6336(3) 0.0438(2) 0.0404(11) Uani 1 1 d . U . . .
F6_5 F -0.0243(4) 0.7935(3) 0.0848(2) 0.0416(11) Uani 1 1 d . U . . .
C4_5 C 0.2154(6) 0.8603(5) 0.0427(3) 0.0241(14) Uani 1 1 d . U . . .
F7_5 F 0.2076(4) 0.8572(3) 0.1060(2) 0.0407(11) Uani 1 1 d . U . . .
F8_5 F 0.1252(4) 0.9437(3) 0.0282(2) 0.0310(9) Uani 1 1 d . U . . .
F9_5 F 0.3352(4) 0.8794(3) 0.0132(2) 0.0335(10) Uani 1 1 d . U . . .
O1_4 O 0.5337(4) 0.6572(3) 0.07754(19) 0.0210(10) Uani 1 1 d D U . . .
C1_4 C 0.5436(6) 0.6337(5) 0.1401(3) 0.0171(12) Uani 1 1 d . U . . .
C2_4 C 0.4817(7) 0.5331(5) 0.1680(3) 0.0247(14) Uani 1 1 d . U . . .
F1_4 F 0.3658(4) 0.5413(3) 0.1500(2) 0.0379(10) Uani 1 1 d . U . . .
F2_4 F 0.4589(4) 0.5236(3) 0.23204(18) 0.0375(10) Uani 1 1 d . U . . .
F3_4 F 0.5603(4) 0.4421(3) 0.14294(19) 0.0341(10) Uani 1 1 d . U . . .
C3_4 C 0.6930(7) 0.6114(6) 0.1418(3) 0.0261(14) Uani 1 1 d . U . . .
F4_4 F 0.7403(4) 0.7040(3) 0.1343(2) 0.0341(10) Uani 1 1 d . U . . .
F5_4 F 0.7643(4) 0.5473(3) 0.0942(2) 0.0355(10) Uani 1 1 d . U . . .
F6_4 F 0.7151(4) 0.5628(4) 0.1975(2) 0.0442(11) Uani 1 1 d . U . . .
C4_4 C 0.4715(7) 0.7337(5) 0.1819(3) 0.0254(14) Uani 1 1 d . U . . .
F7_4 F 0.4949(4) 0.8256(3) 0.14932(19) 0.0330(10) Uani 1 1 d . U . . .
F8_4 F 0.5126(4) 0.7321(3) 0.23790(18) 0.0379(10) Uani 1 1 d . U . . .
F9_4 F 0.3402(4) 0.7387(3) 0.1970(2) 0.0403(11) Uani 1 1 d . U . . .
O1_3 O 0.9305(4) 0.3788(3) 0.41163(19) 0.0157(9) Uani 1 1 d D U . . .
C1_3 C 0.8998(6) 0.4264(5) 0.3561(3) 0.0158(12) Uani 1 1 d . U . . .
C2_3 C 1.0046(7) 0.4934(5) 0.3205(3) 0.0261(14) Uani 1 1 d . U . . .
F1_3 F 0.9847(5) 0.5883(3) 0.3509(2) 0.0393(11) Uani 1 1 d . U . . .
F2_3 F 1.0006(4) 0.5171(3) 0.25837(18) 0.0289(9) Uani 1 1 d . U . . .
F3_3 F 1.1263(4) 0.4424(3) 0.32262(19) 0.0316(9) Uani 1 1 d . U . . .
C3_3 C 0.8965(7) 0.3358(5) 0.3103(3) 0.0246(14) Uani 1 1 d . U . . .
F4_3 F 0.8335(4) 0.2602(3) 0.34354(18) 0.0298(9) Uani 1 1 d . U . . .
F5_3 F 1.0199(4) 0.2875(3) 0.28329(19) 0.0333(10) Uani 1 1 d . U . . .
F6_3 F 0.8340(4) 0.3757(3) 0.26280(19) 0.0354(10) Uani 1 1 d . U . . .
C4_3 C 0.7609(7) 0.5022(6) 0.3732(3) 0.0280(14) Uani 1 1 d . U . . .
F7_3 F 0.6641(4) 0.4421(4) 0.3861(2) 0.0407(11) Uani 1 1 d . U . . .
F8_3 F 0.7386(4) 0.5735(3) 0.3254(2) 0.0387(10) Uani 1 1 d . U . . .
F9_3 F 0.7499(4) 0.5571(3) 0.42551(19) 0.0352(10) Uani 1 1 d . U . . .
O1_2 O 0.9444(4) 0.2919(3) 0.53866(19) 0.0146(9) Uani 1 1 d D U . . .
C1_2 C 0.8316(6) 0.2535(5) 0.5683(3) 0.0178(12) Uani 1 1 d . U . . .
C2_2 C 0.7199(7) 0.3492(5) 0.5954(3) 0.0263(14) Uani 1 1 d . U . . .
F1_2 F 0.7391(4) 0.3850(3) 0.6498(2) 0.0420(11) Uani 1 1 d . U . . .
F2_2 F 0.5987(4) 0.3235(3) 0.6102(2) 0.0372(11) Uani 1 1 d . U . . .
F3_2 F 0.7180(4) 0.4326(3) 0.5524(2) 0.0365(10) Uani 1 1 d . U . . .
C3_2 C 0.7855(6) 0.1922(5) 0.5193(3) 0.0202(13) Uani 1 1 d . U . . .
F4_2 F 0.8891(4) 0.1344(3) 0.48005(18) 0.0266(9) Uani 1 1 d . U . . .
F5_2 F 0.7200(4) 0.2607(3) 0.48135(19) 0.0296(9) Uani 1 1 d . U . . .
F6_2 F 0.7053(4) 0.1245(3) 0.54881(19) 0.0297(9) Uani 1 1 d . U . . .
C4_2 C 0.8641(7) 0.1727(5) 0.6248(3) 0.0267(14) Uani 1 1 d . U . . .
F7_2 F 0.9336(4) 0.0784(3) 0.6011(2) 0.0350(10) Uani 1 1 d . U . . .
F8_2 F 0.7537(4) 0.1531(3) 0.66622(19) 0.0375(10) Uani 1 1 d . U . . .
F9_2 F 0.9367(5) 0.2109(3) 0.65782(19) 0.0408(11) Uani 1 1 d . U . . .
O1_1 O 1.1809(4) 0.3266(3) 0.45229(19) 0.0134(9) Uani 1 1 d D U . . .
C1_1 C 1.2806(6) 0.2374(5) 0.4415(3) 0.0158(12) Uani 1 1 d . U . . .
C2_1 C 1.2734(6) 0.1751(5) 0.3821(3) 0.0206(13) Uani 1 1 d . U . . .
F1_1 F 1.1497(4) 0.1651(3) 0.38496(18) 0.0265(9) Uani 1 1 d . U . . .
F2_1 F 1.3490(4) 0.0754(3) 0.38005(18) 0.0281(9) Uani 1 1 d . U . . .
F3_1 F 1.3159(4) 0.2271(3) 0.32650(17) 0.0282(9) Uani 1 1 d . U . . .
C3_1 C 1.4139(6) 0.2792(6) 0.4274(3) 0.0268(14) Uani 1 1 d . U . . .
F4_1 F 1.4382(4) 0.3099(4) 0.4813(2) 0.0399(11) Uani 1 1 d . U . . .
F5_1 F 1.4133(4) 0.3630(3) 0.3847(2) 0.0357(10) Uani 1 1 d . U . . .
F6_1 F 1.5181(3) 0.2016(3) 0.4017(2) 0.0324(10) Uani 1 1 d . U . . .
C4_1 C 1.2721(6) 0.1589(5) 0.5024(3) 0.0243(14) Uani 1 1 d . U . . .
F7_1 F 1.2388(4) 0.2146(3) 0.55706(18) 0.0320(9) Uani 1 1 d . U . . .
F8_1 F 1.3862(4) 0.0903(3) 0.5028(2) 0.0378(10) Uani 1 1 d . U . . .
F9_1 F 1.1779(4) 0.1004(3) 0.50477(18) 0.0287(9) Uani 1 1 d . U . . .
W1 W 0.28978(3) 0.01796(2) 0.74506(2) 0.01382(8) Uani 1 1 d . . . . .
F1 F 1.000000 0.500000 0.500000 0.0133(10) Uani 1 2 d S U P . .
Al1 Al 1.01165(17) 0.36767(13) 0.47328(8) 0.0111(4) Uani 1 1 d D U . . .
O1 O 0.2265(5) -0.0470(3) 0.6126(2) 0.0240(10) Uani 1 1 d . U . . .
C1 C 0.2498(6) -0.0235(5) 0.6579(3) 0.0185(13) Uani 1 1 d . U . . .
I1 I 0.04502(4) -0.04318(3) 0.79218(2) 0.02289(11) Uani 1 1 d . . . . .
O3 O 0.4368(5) 0.1690(4) 0.6367(2) 0.0324(12) Uani 1 1 d . U . . .
C3 C 0.3872(6) 0.1150(6) 0.6756(3) 0.0232(14) Uani 1 1 d . U . . .
O4 O 0.5906(4) -0.0031(3) 0.7567(2) 0.0227(10) Uani 1 1 d . U . . .
C4 C 0.4848(6) 0.0029(5) 0.7531(3) 0.0163(13) Uani 1 1 d . U . . .
O5 O 0.2632(5) 0.0540(3) 0.8984(2) 0.0238(10) Uani 1 1 d . U . . .
C5 C 0.2733(6) 0.0422(5) 0.8454(3) 0.0178(13) Uani 1 1 d . U . . .
O6 O 0.3787(4) -0.2451(3) 0.7469(2) 0.0258(11) Uani 1 1 d . U . . .
C6 C 0.3526(6) -0.1547(5) 0.7465(3) 0.0186(13) Uani 1 1 d . U . . .
C2 C 0.1665(7) 0.1722(5) 0.7564(3) 0.0223(14) Uani 1 1 d . U . . .
O2 O 0.0968(5) 0.2525(4) 0.7623(2) 0.0333(12) Uani 1 1 d . U . . .
Al2 Al 0.47468(17) 0.64098(13) 0.01145(8) 0.0113(4) Uani 1 1 d D U . . .
F2 F 0.500000 0.500000 0.000000 0.0149(10) Uani 1 2 d S U P . .


_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
O1_6 C1_6 1.360(7) . ?
O1_6 Al2 1.701(4) . ?
C1_6 C3_6 1.544(9) . ?
C1_6 C4_6 1.544(9) . ?
C1_6 C2_6 1.555(9) . ?
C2_6 F3_6 1.326(8) . ?
C2_6 F1_6 1.331(8) . ?
C2_6 F2_6 1.340(7) . ?
C3_6 F4_6 1.329(8) . ?
C3_6 F5_6 1.337(8) . ?
C3_6 F6_6 1.337(8) . ?
C4_6 F7_6 1.324(7) . ?
C4_6 F9_6 1.332(7) . ?
C4_6 F8_6 1.341(7) . ?
O1_5 C1_5 1.360(7) . ?
O1_5 Al2 1.705(4) . ?
C1_5 C2_5 1.535(9) . ?
C1_5 C3_5 1.555(9) . ?
C1_5 C4_5 1.569(9) . ?
C2_5 F3_5 1.315(7) . ?
C2_5 F2_5 1.327(7) . ?
C2_5 F1_5 1.348(7) . ?
C3_5 F5_5 1.317(8) . ?
C3_5 F4_5 1.325(8) . ?
C3_5 F6_5 1.343(7) . ?
C4_5 F7_5 1.319(8) . ?
C4_5 F9_5 1.327(7) . ?
C4_5 F8_5 1.335(7) . ?
O1_4 C1_4 1.355(7) . ?
O1_4 Al2 1.695(4) . ?
C1_4 C2_4 1.549(8) . ?
C1_4 C3_4 1.548(9) . ?
C1_4 C4_4 1.553(9) . ?
C2_4 F2_4 1.319(7) . ?
C2_4 F3_4 1.335(7) . ?
C2_4 F1_4 1.340(8) . ?
C3_4 F5_4 1.324(8) . ?
C3_4 F6_4 1.329(8) . ?
C3_4 F4_4 1.338(7) . ?
C4_4 F9_4 1.332(8) . ?
C4_4 F7_4 1.334(7) . ?
C4_4 F8_4 1.348(8) . ?
O1_3 C1_3 1.352(7) . ?
O1_3 Al1 1.699(4) . ?
C1_3 C2_3 1.540(9) . ?
C1_3 C4_3 1.556(9) . ?
C1_3 C3_3 1.560(8) . ?
C2_3 F3_3 1.321(8) . ?
C2_3 F2_3 1.332(7) . ?
C2_3 F1_3 1.353(8) . ?
C3_3 F4_3 1.329(7) . ?
C3_3 F5_3 1.330(8) . ?
C3_3 F6_3 1.337(7) . ?
C4_3 F9_3 1.318(8) . ?
C4_3 F8_3 1.327(8) . ?
C4_3 F7_3 1.351(8) . ?
O1_2 C1_2 1.367(7) . ?
O1_2 Al1 1.710(4) . ?
C1_2 C2_2 1.543(9) . ?
C1_2 C3_2 1.551(8) . ?
C1_2 C4_2 1.562(9) . ?
C2_2 F3_2 1.334(8) . ?
C2_2 F1_2 1.337(8) . ?
C2_2 F2_2 1.337(7) . ?
C3_2 F4_2 1.325(7) . ?
C3_2 F5_2 1.330(7) . ?
C3_2 F6_2 1.335(7) . ?
C4_2 F9_2 1.320(8) . ?
C4_2 F7_2 1.328(8) . ?
C4_2 F8_2 1.334(8) . ?
O1_1 C1_1 1.365(7) . ?
O1_1 Al1 1.712(4) . ?
C1_1 C2_1 1.552(8) . ?
C1_1 C3_1 1.551(9) . ?
C1_1 C4_1 1.556(9) . ?
C2_1 F1_1 1.319(7) . ?
C2_1 F3_1 1.327(7) . ?
C2_1 F2_1 1.341(7) . ?
C3_1 F4_1 1.324(8) . ?
C3_1 F5_1 1.333(8) . ?
C3_1 F6_1 1.349(7) . ?
C4_1 F8_1 1.331(7) . ?
C4_1 F7_1 1.335(7) . ?
C4_1 F9_1 1.335(8) . ?
W1 C3 2.052(7) . ?
W1 C4 2.066(7) . ?
W1 C2 2.101(7) . ?
W1 C1 2.105(7) . ?
W1 C5 2.127(7) . ?
W1 C6 2.137(7) . ?
W1 I1 2.7713(5) . ?
F1 Al1 1.7684(16) 2_766 ?
F1 Al1 1.7685(16) . ?
O1 C1 1.115(7) . ?
O3 C3 1.124(8) . ?
O4 C4 1.120(7) . ?
O5 C5 1.119(7) . ?
O6 C6 1.114(7) . ?
C2 O2 1.119(7) . ?
Al2 F2 1.7644(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_6 O1_6 Al2 148.5(4) . . ?
O1_6 C1_6 C3_6 111.4(5) . . ?
O1_6 C1_6 C4_6 108.0(5) . . ?
C3_6 C1_6 C4_6 109.2(5) . . ?
O1_6 C1_6 C2_6 110.3(5) . . ?
C3_6 C1_6 C2_6 109.5(5) . . ?
C4_6 C1_6 C2_6 108.3(5) . . ?
F3_6 C2_6 F1_6 106.8(5) . . ?
F3_6 C2_6 F2_6 107.9(5) . . ?
F1_6 C2_6 F2_6 107.8(5) . . ?
F3_6 C2_6 C1_6 110.9(5) . . ?
F1_6 C2_6 C1_6 111.4(5) . . ?
F2_6 C2_6 C1_6 111.8(5) . . ?
F4_6 C3_6 F5_6 107.6(6) . . ?
F4_6 C3_6 F6_6 108.2(6) . . ?
F5_6 C3_6 F6_6 107.9(5) . . ?
F4_6 C3_6 C1_6 109.7(5) . . ?
F5_6 C3_6 C1_6 110.6(6) . . ?
F6_6 C3_6 C1_6 112.7(5) . . ?
F7_6 C4_6 F9_6 106.8(5) . . ?
F7_6 C4_6 F8_6 107.9(5) . . ?
F9_6 C4_6 F8_6 107.0(5) . . ?
F7_6 C4_6 C1_6 111.3(5) . . ?
F9_6 C4_6 C1_6 110.7(5) . . ?
F8_6 C4_6 C1_6 112.7(5) . . ?
C1_5 O1_5 Al2 147.5(4) . . ?
O1_5 C1_5 C2_5 109.9(5) . . ?
O1_5 C1_5 C3_5 107.3(5) . . ?
C2_5 C1_5 C3_5 109.7(5) . . ?
O1_5 C1_5 C4_5 111.0(5) . . ?
C2_5 C1_5 C4_5 109.9(5) . . ?
C3_5 C1_5 C4_5 109.0(5) . . ?
F3_5 C2_5 F2_5 108.5(5) . . ?
F3_5 C2_5 F1_5 106.6(5) . . ?
F2_5 C2_5 F1_5 107.6(5) . . ?
F3_5 C2_5 C1_5 111.5(5) . . ?
F2_5 C2_5 C1_5 112.5(5) . . ?
F1_5 C2_5 C1_5 109.9(5) . . ?
F5_5 C3_5 F4_5 107.9(5) . . ?
F5_5 C3_5 F6_5 109.0(5) . . ?
F4_5 C3_5 F6_5 106.9(6) . . ?
F5_5 C3_5 C1_5 111.3(6) . . ?
F4_5 C3_5 C1_5 110.8(5) . . ?
F6_5 C3_5 C1_5 110.8(5) . . ?
F7_5 C4_5 F9_5 107.5(5) . . ?
F7_5 C4_5 F8_5 108.6(5) . . ?
F9_5 C4_5 F8_5 107.8(5) . . ?
F7_5 C4_5 C1_5 111.4(5) . . ?
F9_5 C4_5 C1_5 109.5(5) . . ?
F8_5 C4_5 C1_5 111.8(5) . . ?
C1_4 O1_4 Al2 152.1(4) . . ?
O1_4 C1_4 C2_4 111.5(5) . . ?
O1_4 C1_4 C3_4 108.0(5) . . ?
C2_4 C1_4 C3_4 109.8(5) . . ?
O1_4 C1_4 C4_4 109.0(5) . . ?
C2_4 C1_4 C4_4 109.8(5) . . ?
C3_4 C1_4 C4_4 108.8(5) . . ?
F2_4 C2_4 F3_4 108.8(5) . . ?
F2_4 C2_4 F1_4 108.4(6) . . ?
F3_4 C2_4 F1_4 106.9(5) . . ?
F2_4 C2_4 C1_4 113.2(5) . . ?
F3_4 C2_4 C1_4 110.7(5) . . ?
F1_4 C2_4 C1_4 108.7(5) . . ?
F5_4 C3_4 F6_4 107.2(6) . . ?
F5_4 C3_4 F4_4 107.5(5) . . ?
F6_4 C3_4 F4_4 108.0(5) . . ?
F5_4 C3_4 C1_4 110.8(5) . . ?
F6_4 C3_4 C1_4 112.2(5) . . ?
F4_4 C3_4 C1_4 110.9(5) . . ?
F9_4 C4_4 F7_4 107.6(6) . . ?
F9_4 C4_4 F8_4 108.0(5) . . ?
F7_4 C4_4 F8_4 107.1(5) . . ?
F9_4 C4_4 C1_4 111.1(5) . . ?
F7_4 C4_4 C1_4 110.5(5) . . ?
F8_4 C4_4 C1_4 112.4(5) . . ?
C1_3 O1_3 Al1 152.3(4) . . ?
O1_3 C1_3 C2_3 111.2(5) . . ?
O1_3 C1_3 C4_3 109.0(5) . . ?
C2_3 C1_3 C4_3 109.4(5) . . ?
O1_3 C1_3 C3_3 108.7(5) . . ?
C2_3 C1_3 C3_3 108.5(5) . . ?
C4_3 C1_3 C3_3 110.1(5) . . ?
F3_3 C2_3 F2_3 108.1(6) . . ?
F3_3 C2_3 F1_3 106.6(5) . . ?
F2_3 C2_3 F1_3 107.7(5) . . ?
F3_3 C2_3 C1_3 111.3(5) . . ?
F2_3 C2_3 C1_3 113.5(5) . . ?
F1_3 C2_3 C1_3 109.4(6) . . ?
F4_3 C3_3 F5_3 107.8(5) . . ?
F4_3 C3_3 F6_3 107.7(5) . . ?
F5_3 C3_3 F6_3 108.6(5) . . ?
F4_3 C3_3 C1_3 110.7(5) . . ?
F5_3 C3_3 C1_3 110.1(5) . . ?
F6_3 C3_3 C1_3 111.8(5) . . ?
F9_3 C4_3 F8_3 107.8(5) . . ?
F9_3 C4_3 F7_3 107.7(6) . . ?
F8_3 C4_3 F7_3 108.2(6) . . ?
F9_3 C4_3 C1_3 110.4(5) . . ?
F8_3 C4_3 C1_3 112.8(6) . . ?
F7_3 C4_3 C1_3 109.8(5) . . ?
C1_2 O1_2 Al1 143.3(4) . . ?
O1_2 C1_2 C2_2 109.6(5) . . ?
O1_2 C1_2 C3_2 110.5(5) . . ?
C2_2 C1_2 C3_2 109.5(5) . . ?
O1_2 C1_2 C4_2 108.2(5) . . ?
C2_2 C1_2 C4_2 110.2(5) . . ?
C3_2 C1_2 C4_2 108.8(5) . . ?
F3_2 C2_2 F1_2 107.1(5) . . ?
F3_2 C2_2 F2_2 107.9(6) . . ?
F1_2 C2_2 F2_2 106.8(5) . . ?
F3_2 C2_2 C1_2 110.4(5) . . ?
F1_2 C2_2 C1_2 111.1(6) . . ?
F2_2 C2_2 C1_2 113.3(5) . . ?
F4_2 C3_2 F5_2 106.6(5) . . ?
F4_2 C3_2 F6_2 107.8(5) . . ?
F5_2 C3_2 F6_2 107.3(5) . . ?
F4_2 C3_2 C1_2 110.8(5) . . ?
F5_2 C3_2 C1_2 111.5(5) . . ?
F6_2 C3_2 C1_2 112.5(5) . . ?
F9_2 C4_2 F7_2 107.4(6) . . ?
F9_2 C4_2 F8_2 108.4(6) . . ?
F7_2 C4_2 F8_2 107.9(5) . . ?
F9_2 C4_2 C1_2 111.0(5) . . ?
F7_2 C4_2 C1_2 110.3(5) . . ?
F8_2 C4_2 C1_2 111.7(6) . . ?
C1_1 O1_1 Al1 143.6(4) . . ?
O1_1 C1_1 C2_1 111.0(5) . . ?
O1_1 C1_1 C3_1 106.8(5) . . ?
C2_1 C1_1 C3_1 109.6(5) . . ?
O1_1 C1_1 C4_1 110.8(5) . . ?
C2_1 C1_1 C4_1 109.0(5) . . ?
C3_1 C1_1 C4_1 109.6(5) . . ?
F1_1 C2_1 F3_1 107.9(5) . . ?
F1_1 C2_1 F2_1 108.3(5) . . ?
F3_1 C2_1 F2_1 107.4(5) . . ?
F1_1 C2_1 C1_1 110.4(5) . . ?
F3_1 C2_1 C1_1 111.3(5) . . ?
F2_1 C2_1 C1_1 111.5(5) . . ?
F4_1 C3_1 F5_1 108.5(6) . . ?
F4_1 C3_1 F6_1 107.0(5) . . ?
F5_1 C3_1 F6_1 106.7(5) . . ?
F4_1 C3_1 C1_1 111.4(5) . . ?
F5_1 C3_1 C1_1 111.3(5) . . ?
F6_1 C3_1 C1_1 111.7(5) . . ?
F8_1 C4_1 F7_1 107.7(5) . . ?
F8_1 C4_1 F9_1 108.0(5) . . ?
F7_1 C4_1 F9_1 107.3(5) . . ?
F8_1 C4_1 C1_1 112.8(5) . . ?
F7_1 C4_1 C1_1 110.8(5) . . ?
F9_1 C4_1 C1_1 110.0(5) . . ?
C3 W1 C4 69.9(2) . . ?
C3 W1 C2 75.7(3) . . ?
C4 W1 C2 118.3(2) . . ?
C3 W1 C1 76.4(2) . . ?
C4 W1 C1 119.6(2) . . ?
C2 W1 C1 98.9(2) . . ?
C3 W1 C5 119.8(2) . . ?
C4 W1 C5 76.1(2) . . ?
C2 W1 C5 79.1(2) . . ?
C1 W1 C5 161.9(2) . . ?
C3 W1 C6 121.1(3) . . ?
C4 W1 C6 78.7(2) . . ?
C2 W1 C6 160.8(2) . . ?
C1 W1 C6 78.1(2) . . ?
C5 W1 C6 97.9(2) . . ?
C3 W1 I1 142.63(18) . . ?
C4 W1 I1 147.47(16) . . ?
C2 W1 I1 80.32(18) . . ?
C1 W1 I1 79.58(17) . . ?
C5 W1 I1 82.39(17) . . ?
C6 W1 I1 80.50(16) . . ?
Al1 F1 Al1 180.00(13) 2_766 . ?
O1_3 Al1 O1_2 113.0(2) . . ?
O1_3 Al1 O1_1 116.1(2) . . ?
O1_2 Al1 O1_1 110.4(2) . . ?
O1_3 Al1 F1 107.82(16) . . ?
O1_2 Al1 F1 107.79(16) . . ?
O1_1 Al1 F1 100.58(15) . . ?
O1 C1 W1 178.3(6) . . ?
O3 C3 W1 177.6(6) . . ?
O4 C4 W1 178.4(6) . . ?
O5 C5 W1 178.9(6) . . ?
O6 C6 W1 176.3(5) . . ?
O2 C2 W1 177.3(6) . . ?
O1_4 Al2 O1_6 111.8(2) . . ?
O1_4 Al2 O1_5 117.4(2) . . ?
O1_6 Al2 O1_5 112.8(2) . . ?
O1_4 Al2 F2 107.20(17) . . ?
O1_6 Al2 F2 107.25(16) . . ?
O1_5 Al2 F2 98.86(16) . . ?
Al2 F2 Al2 180.0 . 2_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al2 O1_6 C1_6 C3_6 48.0(10) . . . . ?
Al2 O1_6 C1_6 C4_6 168.0(6) . . . . ?
Al2 O1_6 C1_6 C2_6 -73.8(9) . . . . ?
O1_6 C1_6 C2_6 F3_6 45.7(7) . . . . ?
C3_6 C1_6 C2_6 F3_6 -77.3(6) . . . . ?
C4_6 C1_6 C2_6 F3_6 163.7(5) . . . . ?
O1_6 C1_6 C2_6 F1_6 -73.2(6) . . . . ?
C3_6 C1_6 C2_6 F1_6 163.9(5) . . . . ?
C4_6 C1_6 C2_6 F1_6 44.9(7) . . . . ?
O1_6 C1_6 C2_6 F2_6 166.1(5) . . . . ?
C3_6 C1_6 C2_6 F2_6 43.2(7) . . . . ?
C4_6 C1_6 C2_6 F2_6 -75.8(7) . . . . ?
O1_6 C1_6 C3_6 F4_6 37.9(8) . . . . ?
C4_6 C1_6 C3_6 F4_6 -81.3(7) . . . . ?
C2_6 C1_6 C3_6 F4_6 160.2(6) . . . . ?
O1_6 C1_6 C3_6 F5_6 -80.6(6) . . . . ?
C4_6 C1_6 C3_6 F5_6 160.1(5) . . . . ?
C2_6 C1_6 C3_6 F5_6 41.7(7) . . . . ?
O1_6 C1_6 C3_6 F6_6 158.5(5) . . . . ?
C4_6 C1_6 C3_6 F6_6 39.3(7) . . . . ?
C2_6 C1_6 C3_6 F6_6 -79.2(7) . . . . ?
O1_6 C1_6 C4_6 F7_6 -75.4(6) . . . . ?
C3_6 C1_6 C4_6 F7_6 46.0(7) . . . . ?
C2_6 C1_6 C4_6 F7_6 165.1(5) . . . . ?
O1_6 C1_6 C4_6 F9_6 43.3(6) . . . . ?
C3_6 C1_6 C4_6 F9_6 164.6(5) . . . . ?
C2_6 C1_6 C4_6 F9_6 -76.2(6) . . . . ?
O1_6 C1_6 C4_6 F8_6 163.2(5) . . . . ?
C3_6 C1_6 C4_6 F8_6 -75.5(6) . . . . ?
C2_6 C1_6 C4_6 F8_6 43.7(7) . . . . ?
Al2 O1_5 C1_5 C2_5 94.2(8) . . . . ?
Al2 O1_5 C1_5 C3_5 -146.5(7) . . . . ?
Al2 O1_5 C1_5 C4_5 -27.6(10) . . . . ?
O1_5 C1_5 C2_5 F3_5 44.6(7) . . . . ?
C3_5 C1_5 C2_5 F3_5 -73.2(7) . . . . ?
C4_5 C1_5 C2_5 F3_5 167.0(5) . . . . ?
O1_5 C1_5 C2_5 F2_5 166.8(5) . . . . ?
C3_5 C1_5 C2_5 F2_5 49.0(7) . . . . ?
C4_5 C1_5 C2_5 F2_5 -70.8(7) . . . . ?
O1_5 C1_5 C2_5 F1_5 -73.4(6) . . . . ?
C3_5 C1_5 C2_5 F1_5 168.9(5) . . . . ?
C4_5 C1_5 C2_5 F1_5 49.1(7) . . . . ?
O1_5 C1_5 C3_5 F5_5 -74.8(6) . . . . ?
C2_5 C1_5 C3_5 F5_5 44.5(7) . . . . ?
C4_5 C1_5 C3_5 F5_5 164.9(5) . . . . ?
O1_5 C1_5 C3_5 F4_5 45.2(7) . . . . ?
C2_5 C1_5 C3_5 F4_5 164.6(5) . . . . ?
C4_5 C1_5 C3_5 F4_5 -75.0(7) . . . . ?
O1_5 C1_5 C3_5 F6_5 163.7(5) . . . . ?
C2_5 C1_5 C3_5 F6_5 -76.9(7) . . . . ?
C4_5 C1_5 C3_5 F6_5 43.5(7) . . . . ?
O1_5 C1_5 C4_5 F7_5 -74.1(7) . . . . ?
C2_5 C1_5 C4_5 F7_5 164.1(5) . . . . ?
C3_5 C1_5 C4_5 F7_5 43.8(7) . . . . ?
O1_5 C1_5 C4_5 F9_5 44.7(7) . . . . ?
C2_5 C1_5 C4_5 F9_5 -77.1(6) . . . . ?
C3_5 C1_5 C4_5 F9_5 162.6(5) . . . . ?
O1_5 C1_5 C4_5 F8_5 164.2(5) . . . . ?
C2_5 C1_5 C4_5 F8_5 42.4(7) . . . . ?
C3_5 C1_5 C4_5 F8_5 -77.9(7) . . . . ?
Al2 O1_4 C1_4 C2_4 10.3(12) . . . . ?
Al2 O1_4 C1_4 C3_4 131.0(8) . . . . ?
Al2 O1_4 C1_4 C4_4 -111.0(9) . . . . ?
O1_4 C1_4 C2_4 F2_4 -164.0(5) . . . . ?
C3_4 C1_4 C2_4 F2_4 76.3(7) . . . . ?
C4_4 C1_4 C2_4 F2_4 -43.2(8) . . . . ?
O1_4 C1_4 C2_4 F3_4 73.6(7) . . . . ?
C3_4 C1_4 C2_4 F3_4 -46.1(7) . . . . ?
C4_4 C1_4 C2_4 F3_4 -165.6(5) . . . . ?
O1_4 C1_4 C2_4 F1_4 -43.5(7) . . . . ?
C3_4 C1_4 C2_4 F1_4 -163.2(5) . . . . ?
C4_4 C1_4 C2_4 F1_4 77.3(6) . . . . ?
O1_4 C1_4 C3_4 F5_4 -45.2(7) . . . . ?
C2_4 C1_4 C3_4 F5_4 76.6(6) . . . . ?
C4_4 C1_4 C3_4 F5_4 -163.3(5) . . . . ?
O1_4 C1_4 C3_4 F6_4 -165.0(5) . . . . ?
C2_4 C1_4 C3_4 F6_4 -43.2(7) . . . . ?
C4_4 C1_4 C3_4 F6_4 76.9(7) . . . . ?
O1_4 C1_4 C3_4 F4_4 74.2(6) . . . . ?
C2_4 C1_4 C3_4 F4_4 -164.1(5) . . . . ?
C4_4 C1_4 C3_4 F4_4 -43.9(7) . . . . ?
O1_4 C1_4 C4_4 F9_4 79.6(6) . . . . ?
C2_4 C1_4 C4_4 F9_4 -42.7(7) . . . . ?
C3_4 C1_4 C4_4 F9_4 -162.8(5) . . . . ?
O1_4 C1_4 C4_4 F7_4 -39.8(7) . . . . ?
C2_4 C1_4 C4_4 F7_4 -162.1(5) . . . . ?
C3_4 C1_4 C4_4 F7_4 77.8(7) . . . . ?
O1_4 C1_4 C4_4 F8_4 -159.3(5) . . . . ?
C2_4 C1_4 C4_4 F8_4 78.4(7) . . . . ?
C3_4 C1_4 C4_4 F8_4 -41.7(7) . . . . ?
Al1 O1_3 C1_3 C2_3 19.5(11) . . . . ?
Al1 O1_3 C1_3 C4_3 -101.2(9) . . . . ?
Al1 O1_3 C1_3 C3_3 138.8(7) . . . . ?
O1_3 C1_3 C2_3 F3_3 40.5(7) . . . . ?
C4_3 C1_3 C2_3 F3_3 160.9(5) . . . . ?
C3_3 C1_3 C2_3 F3_3 -78.9(6) . . . . ?
O1_3 C1_3 C2_3 F2_3 162.7(5) . . . . ?
C4_3 C1_3 C2_3 F2_3 -76.9(7) . . . . ?
C3_3 C1_3 C2_3 F2_3 43.3(7) . . . . ?
O1_3 C1_3 C2_3 F1_3 -77.0(6) . . . . ?
C4_3 C1_3 C2_3 F1_3 43.4(7) . . . . ?
C3_3 C1_3 C2_3 F1_3 163.5(5) . . . . ?
O1_3 C1_3 C3_3 F4_3 43.6(7) . . . . ?
C2_3 C1_3 C3_3 F4_3 164.6(5) . . . . ?
C4_3 C1_3 C3_3 F4_3 -75.7(7) . . . . ?
O1_3 C1_3 C3_3 F5_3 -75.5(6) . . . . ?
C2_3 C1_3 C3_3 F5_3 45.5(7) . . . . ?
C4_3 C1_3 C3_3 F5_3 165.2(5) . . . . ?
O1_3 C1_3 C3_3 F6_3 163.6(5) . . . . ?
C2_3 C1_3 C3_3 F6_3 -75.4(7) . . . . ?
C4_3 C1_3 C3_3 F6_3 44.4(7) . . . . ?
O1_3 C1_3 C4_3 F9_3 42.1(7) . . . . ?
C2_3 C1_3 C4_3 F9_3 -79.6(7) . . . . ?
C3_3 C1_3 C4_3 F9_3 161.2(5) . . . . ?
O1_3 C1_3 C4_3 F8_3 162.8(5) . . . . ?
C2_3 C1_3 C4_3 F8_3 41.1(7) . . . . ?
C3_3 C1_3 C4_3 F8_3 -78.1(7) . . . . ?
O1_3 C1_3 C4_3 F7_3 -76.4(6) . . . . ?
C2_3 C1_3 C4_3 F7_3 161.8(5) . . . . ?
C3_3 C1_3 C4_3 F7_3 42.7(7) . . . . ?
Al1 O1_2 C1_2 C2_2 -67.6(8) . . . . ?
Al1 O1_2 C1_2 C3_2 53.1(8) . . . . ?
Al1 O1_2 C1_2 C4_2 172.1(5) . . . . ?
O1_2 C1_2 C2_2 F3_2 42.9(7) . . . . ?
C3_2 C1_2 C2_2 F3_2 -78.5(6) . . . . ?
C4_2 C1_2 C2_2 F3_2 161.9(5) . . . . ?
O1_2 C1_2 C2_2 F1_2 -75.8(6) . . . . ?
C3_2 C1_2 C2_2 F1_2 162.8(5) . . . . ?
C4_2 C1_2 C2_2 F1_2 43.2(7) . . . . ?
O1_2 C1_2 C2_2 F2_2 164.0(5) . . . . ?
C3_2 C1_2 C2_2 F2_2 42.6(7) . . . . ?
C4_2 C1_2 C2_2 F2_2 -77.0(7) . . . . ?
O1_2 C1_2 C3_2 F4_2 38.8(7) . . . . ?
C2_2 C1_2 C3_2 F4_2 159.6(5) . . . . ?
C4_2 C1_2 C3_2 F4_2 -79.9(6) . . . . ?
O1_2 C1_2 C3_2 F5_2 -79.9(6) . . . . ?
C2_2 C1_2 C3_2 F5_2 41.0(7) . . . . ?
C4_2 C1_2 C3_2 F5_2 161.5(5) . . . . ?
O1_2 C1_2 C3_2 F6_2 159.5(5) . . . . ?
C2_2 C1_2 C3_2 F6_2 -79.6(6) . . . . ?
C4_2 C1_2 C3_2 F6_2 40.9(7) . . . . ?
O1_2 C1_2 C4_2 F9_2 42.8(7) . . . . ?
C2_2 C1_2 C4_2 F9_2 -77.0(7) . . . . ?
C3_2 C1_2 C4_2 F9_2 162.9(5) . . . . ?
O1_2 C1_2 C4_2 F7_2 -76.1(6) . . . . ?
C2_2 C1_2 C4_2 F7_2 164.1(5) . . . . ?
C3_2 C1_2 C4_2 F7_2 44.1(7) . . . . ?
O1_2 C1_2 C4_2 F8_2 164.0(5) . . . . ?
C2_2 C1_2 C4_2 F8_2 44.2(7) . . . . ?
C3_2 C1_2 C4_2 F8_2 -75.9(6) . . . . ?
Al1 O1_1 C1_1 C2_1 64.1(8) . . . . ?
Al1 O1_1 C1_1 C3_1 -176.5(5) . . . . ?
Al1 O1_1 C1_1 C4_1 -57.2(8) . . . . ?
O1_1 C1_1 C2_1 F1_1 -45.0(7) . . . . ?
C3_1 C1_1 C2_1 F1_1 -162.8(5) . . . . ?
C4_1 C1_1 C2_1 F1_1 77.3(6) . . . . ?
O1_1 C1_1 C2_1 F3_1 74.7(6) . . . . ?
C3_1 C1_1 C2_1 F3_1 -43.0(7) . . . . ?
C4_1 C1_1 C2_1 F3_1 -162.9(5) . . . . ?
O1_1 C1_1 C2_1 F2_1 -165.4(5) . . . . ?
C3_1 C1_1 C2_1 F2_1 76.8(6) . . . . ?
C4_1 C1_1 C2_1 F2_1 -43.1(7) . . . . ?
O1_1 C1_1 C3_1 F4_1 74.4(7) . . . . ?
C2_1 C1_1 C3_1 F4_1 -165.3(5) . . . . ?
C4_1 C1_1 C3_1 F4_1 -45.8(7) . . . . ?
O1_1 C1_1 C3_1 F5_1 -46.8(7) . . . . ?
C2_1 C1_1 C3_1 F5_1 73.5(6) . . . . ?
C4_1 C1_1 C3_1 F5_1 -167.0(5) . . . . ?
O1_1 C1_1 C3_1 F6_1 -166.0(5) . . . . ?
C2_1 C1_1 C3_1 F6_1 -45.7(7) . . . . ?
C4_1 C1_1 C3_1 F6_1 73.9(7) . . . . ?
O1_1 C1_1 C4_1 F8_1 -160.3(5) . . . . ?
C2_1 C1_1 C4_1 F8_1 77.3(7) . . . . ?
C3_1 C1_1 C4_1 F8_1 -42.6(7) . . . . ?
O1_1 C1_1 C4_1 F7_1 -39.4(7) . . . . ?
C2_1 C1_1 C4_1 F7_1 -161.8(5) . . . . ?
C3_1 C1_1 C4_1 F7_1 78.3(6) . . . . ?
O1_1 C1_1 C4_1 F9_1 79.0(6) . . . . ?
C2_1 C1_1 C4_1 F9_1 -43.4(6) . . . . ?
C3_1 C1_1 C4_1 F9_1 -163.3(5) . . . . ?
C1_3 O1_3 Al1 O1_2 162.7(8) . . . . ?
C1_3 O1_3 Al1 O1_1 -68.2(9) . . . . ?
C1_3 O1_3 Al1 F1 43.7(9) . . . . ?
C1_2 O1_2 Al1 O1_3 -20.4(7) . . . . ?
C1_2 O1_2 Al1 O1_1 -152.4(6) . . . . ?
C1_2 O1_2 Al1 F1 98.7(6) . . . . ?
C1_1 O1_1 Al1 O1_3 -84.1(7) . . . . ?
C1_1 O1_1 Al1 O1_2 46.2(7) . . . . ?
C1_1 O1_1 Al1 F1 159.9(6) . . . . ?
C1_4 O1_4 Al2 O1_6 -165.9(9) . . . . ?
C1_4 O1_4 Al2 O1_5 61.4(10) . . . . ?
C1_4 O1_4 Al2 F2 -48.7(9) . . . . ?
C1_6 O1_6 Al2 O1_4 12.1(8) . . . . ?
C1_6 O1_6 Al2 O1_5 147.0(7) . . . . ?
C1_6 O1_6 Al2 F2 -105.2(7) . . . . ?
C1_5 O1_5 Al2 O1_4 79.5(8) . . . . ?
C1_5 O1_5 Al2 O1_6 -52.8(8) . . . . ?
C1_5 O1_5 Al2 F2 -165.8(8) . . . . ?

_refine_diff_density_max         2.013
_refine_diff_density_min         -2.158
_refine_diff_density_rms         0.145

####################################################################### 
# 
# 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_IK_JB130_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1952384'
loop_
_audit_author_name
_audit_author_address
'Jan Bohnenberger'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SHFSU01_IK_JB130_0m_a       
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: The description of the disorder of the OC(CF3)3-Group could not be improved by adding more CF3 groups. (R-value and C-C bond accuracy did not improve)
;
_vrf_PLAT080_IK_JB130_0m_a       
;
PROBLEM: Maximum Shift/Error ............................       0.24 Why ?
RESPONSE: The description of the disorder of the OC(CF3)3-Group could not be improved by adding more CF3 groups. (R-value and C-C bond accuracy did not improve)
;
_vrf_PLAT213_IK_JB130_0m_a       
;
PROBLEM: Atom F3_24           has ADP max/min Ratio .....        5.3 prolat
RESPONSE: The description of the disorder of the OC(CF3)3-Group could not be improved by adding more CF3 groups. (R-value and C-C bond accuracy did not improve)
;
_vrf_PLAT213_IK_JB130_0m_a_2     
;
PROBLEM: Atom F6_24           has ADP max/min Ratio .....        5.2 prolat
RESPONSE: The description of the disorder of the OC(CF3)3-Group could not be improved by adding more CF3 groups. (R-value and C-C bond accuracy did not improve)
;
_vrf_PLAT213_IK_JB130_0m_a_3     
;
PROBLEM: Atom F2_6            has ADP max/min Ratio .....        4.1 prolat
RESPONSE: The description of the disorder of the OC(CF3)3-Group could not be improved by adding more CF3 groups. (R-value and C-C bond accuracy did not improve)
;
_vrf_PLAT213_IK_JB130_0m_a_4     
;
PROBLEM: Atom F1_21           has ADP max/min Ratio .....        4.4 prolat
RESPONSE: The description of the disorder of the OC(CF3)3-Group could not be improved by adding more CF3 groups. (R-value and C-C bond accuracy did not improve)
;
_vrf_PLAT213_IK_JB130_0m_a_5     
;
PROBLEM: Atom F4_21           has ADP max/min Ratio .....        4.4 prolat
RESPONSE: The description of the disorder of the OC(CF3)3-Group could not be improved by adding more CF3 groups. (R-value and C-C bond accuracy did not improve)
;
_vrf_PLAT213_IK_JB130_0m_a_6     
;
PROBLEM: Atom F5_21           has ADP max/min Ratio .....        4.1 prolat
RESPONSE: The description of the disorder of the OC(CF3)3-Group could not be improved by adding more CF3 groups. (R-value and C-C bond accuracy did not improve)
;
_vrf_PLAT213_IK_JB130_0m_a_7     
;
PROBLEM: Atom F8_21           has ADP max/min Ratio .....        4.1 prolat
RESPONSE: The description of the disorder of the OC(CF3)3-Group could not be improved by adding more CF3 groups. (R-value and C-C bond accuracy did not improve)
;
_vrf_PLAT213_IK_JB130_0m_a_8     
;
PROBLEM: Atom F2_20           has ADP max/min Ratio .....        4.8 prolat
RESPONSE: The description of the disorder of the OC(CF3)3-Group could not be improved by adding more CF3 groups. (R-value and C-C bond accuracy did not improve)
;
# Added during the CSD deposition process: Monday 09 September 2019 12:46 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 Al2 F55 O6, C10 F9 O7 W'
_chemical_formula_sum            'C68 Al4 F128 O26 W2'
_chemical_formula_weight         4140.30

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'
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'
W W -0.8490 6.8722 '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                   15.848(3)
_cell_length_b                   17.229(3)
_cell_length_c                   22.395(4)
_cell_angle_alpha                94.072(3)
_cell_angle_beta                 102.240(3)
_cell_angle_gamma                101.653(3)
_cell_volume                     5811.1(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9715
_cell_measurement_theta_min      4.860
_cell_measurement_theta_max      60.442

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.366
_exptl_crystal_F_000             3936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.283
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6785
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart ApexII Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            382640
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         0.937
_diffrn_reflns_theta_max         31.042
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             37090
_reflns_number_gt                28054
_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       'APEX2 v2013..6-2'
_computing_cell_refinement       'SAINT V8.38A (1, 2016)'
_computing_data_reduction        'SAINT V8.38A (1, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  ShelXle-861
_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)+(0.0234P)²+9.4012P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         37090
_refine_ls_number_parameters     3206
_refine_ls_number_restraints     39550
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0698
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      3.056
_refine_ls_shift/su_max          0.244
_refine_ls_shift/su_mean         0.002

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
W1 W 0.40727(2) -0.13752(2) 0.26824(2) 0.01620(2) Uani 1 1 d D . . . .
O1 O 0.26750(15) -0.02516(14) 0.22724(10) 0.0381(5) Uani 1 1 d D . . . .
C1 C 0.31232(18) -0.06653(17) 0.24088(12) 0.0251(5) Uani 1 1 d D . . . .
F1 F 0.500000 0.500000 0.000000 0.0202(4) Uani 1 2 d DS . P D .
Al1 Al 0.46098(5) 0.58584(4) 0.01754(3) 0.01487(14) Uani 1 1 d D . . . .
O2 O 0.37178(15) -0.16927(12) 0.11740(9) 0.0321(5) Uani 1 1 d D . . . .
C2 C 0.38123(18) -0.16150(16) 0.17183(12) 0.0230(5) Uani 1 1 d D . . . .
F2 F 0.500000 0.500000 0.500000 0.0148(4) Uani 1 2 d DS . P C .
Al2 Al 0.54863(5) 0.45138(4) 0.44861(3) 0.01225(13) Uani 1 1 d D . . . .
W2 W -0.10025(2) 0.36094(2) 0.26148(2) 0.01557(2) Uani 1 1 d D . . . .
Al4 Al 0.03904(5) 0.91408(4) -0.01727(3) 0.01245(13) Uani 1 1 d D . . . .
O4 O 0.48524(13) -0.06638(12) 0.41225(8) 0.0279(4) Uani 1 1 d D . . . .
C4 C 0.45625(17) -0.09049(16) 0.36215(11) 0.0212(5) Uani 1 1 d D . . . .
F4 F 0.000000 1.000000 0.000000 0.0168(4) Uani 1 2 d DS . P . .
Al3 Al 0.94534(4) 0.04988(4) 0.54647(3) 0.01205(13) Uani 1 1 d D . . . .
O3 O 0.58515(15) -0.20454(14) 0.31094(9) 0.0350(5) Uani 1 1 d . . . . .
C3 C 0.52411(19) -0.18192(17) 0.29487(12) 0.0240(5) Uani 1 1 d . . . . .
F3 F 1.000000 0.000000 0.500000 0.0158(4) Uani 1 2 d S . P E .
C6 C 0.30522(18) -0.18021(16) 0.30919(13) 0.0244(5) Uani 1 1 d . . . . .
O6 O 0.24884(14) -0.20071(13) 0.33164(11) 0.0353(5) Uani 1 1 d . . . . .
C5 C 0.36878(19) -0.26029(16) 0.25313(13) 0.0257(5) Uani 1 1 d . . . . .
O5 O 0.35159(17) -0.32768(13) 0.24461(11) 0.0402(5) Uani 1 1 d . . . . .
C12 C -0.15042(19) 0.23995(16) 0.23575(11) 0.0237(5) Uani 1 1 d . . . . .
O12 O -0.17533(16) 0.17398(12) 0.22106(9) 0.0349(5) Uani 1 1 d . . . . .
C11 C -0.21335(19) 0.31996(16) 0.29126(13) 0.0254(5) Uani 1 1 d . . . . .
O11 O -0.27582(15) 0.29923(13) 0.30744(11) 0.0395(5) Uani 1 1 d . . . . .
C10 C -0.18301(18) 0.44190(17) 0.23372(12) 0.0234(5) Uani 1 1 d . . . . .
O10 O -0.22302(14) 0.48708(14) 0.22143(11) 0.0367(5) Uani 1 1 d . . . . .
C9 C -0.06012(19) 0.40146(16) 0.35809(12) 0.0239(5) Uani 1 1 d . . . . .
O9 O -0.03357(17) 0.42585(13) 0.40758(9) 0.0383(5) Uani 1 1 d . . . . .
C8 C 0.00848(19) 0.30642(16) 0.29284(11) 0.0228(5) Uani 1 1 d . . . . .
O8 O 0.06725(15) 0.28154(14) 0.31149(9) 0.0339(5) Uani 1 1 d . . . . .
C7 C -0.11671(17) 0.34422(15) 0.16435(12) 0.0204(5) Uani 1 1 d . . . . .
O7 O -0.12613(14) 0.33532(12) 0.11319(8) 0.0292(4) Uani 1 1 d . . . . .
O1_1 O 0.47610(15) -0.03927(13) 0.24228(10) 0.0197(5) Uani 0.787(4) 1 d D U P A
1
C1_1 C 0.5455(3) 0.0242(3) 0.2498(2) 0.0213(5) Uani 0.787(4) 1 d D U P A 1
C2_1 C 0.5335(4) 0.0921(3) 0.2937(3) 0.0407(8) Uani 0.787(4) 1 d D U P A 1
F1_1 F 0.5418(5) 0.0732(4) 0.3500(2) 0.094(2) Uani 0.787(4) 1 d D U P A 1
F2_1 F 0.5909(4) 0.1589(3) 0.2981(4) 0.089(2) Uani 0.787(4) 1 d D U P A 1
F3_1 F 0.4537(4) 0.1061(3) 0.2767(3) 0.113(3) Uani 0.787(4) 1 d D U P A 1
C3_1 C 0.5424(3) 0.0518(3) 0.1846(2) 0.0333(10) Uani 0.787(4) 1 d D U P A 1
F4_1 F 0.5405(4) -0.0079(3) 0.1451(2) 0.0880(19) Uani 0.787(4) 1 d D U P A 1
F5_1 F 0.4699(2) 0.0770(2) 0.16455(17) 0.0716(12) Uani 0.787(4) 1 d D U P A 1
F6_1 F 0.6100(2) 0.1116(2) 0.18506(16) 0.0584(10) Uani 0.787(4) 1 d D U P A 1
C4_1 C 0.6346(3) 0.0005(3) 0.2736(2) 0.0356(10) Uani 0.787(4) 1 d D U P A 1
F7_1 F 0.6436(2) -0.0576(2) 0.23582(18) 0.0692(12) Uani 0.787(4) 1 d D U P A 1
F8_1 F 0.70334(19) 0.0610(2) 0.28167(16) 0.0547(9) Uani 0.787(4) 1 d D U P A 1
F9_1 F 0.6365(2) -0.0268(2) 0.32714(15) 0.0601(10) Uani 0.787(4) 1 d D U P A 1
O1_2 O 0.00415(15) 0.45282(13) 0.26818(10) 0.0200(5) Uani 0.811(3) 1 d D U P B
1
C1_2 C 0.0481(3) 0.5187(3) 0.24880(19) 0.0226(6) Uani 0.811(3) 1 d D U P B 1
C2_2 C 0.1468(3) 0.5114(3) 0.2611(2) 0.0457(11) Uani 0.811(3) 1 d D U P B 1
F1_2 F 0.1514(4) 0.4377(3) 0.2399(2) 0.0680(13) Uani 0.811(3) 1 d D U P B 1
F2_2 F 0.19649(19) 0.5635(3) 0.2375(2) 0.1079(17) Uani 0.811(3) 1 d D U P B 1
F3_2 F 0.17849(19) 0.51886(18) 0.32121(13) 0.0529(8) Uani 0.811(3) 1 d D U P B
1
C3_2 C 0.0182(3) 0.5236(2) 0.18006(17) 0.0349(9) Uani 0.811(3) 1 d D U P B 1
F4_2 F -0.07121(15) 0.51585(15) 0.16356(10) 0.0404(6) Uani 0.811(3) 1 d D U P B
1
F5_2 F 0.0324(2) 0.46346(17) 0.14580(11) 0.0465(7) Uani 0.811(3) 1 d D U P B 1
F6_2 F 0.0536(2) 0.59149(16) 0.16206(13) 0.0538(8) Uani 0.811(3) 1 d D U P B 1
C4_2 C 0.0376(4) 0.5931(3) 0.2863(3) 0.0478(14) Uani 0.811(3) 1 d D U P B 1
F7_2 F -0.0416(4) 0.6060(4) 0.2680(3) 0.112(3) Uani 0.811(3) 1 d D U P B 1
F8_2 F 0.0987(3) 0.65704(18) 0.2819(2) 0.0921(15) Uani 0.811(3) 1 d D U P B 1
F9_2 F 0.0535(3) 0.5855(2) 0.34536(14) 0.0604(9) Uani 0.811(3) 1 d D U P B 1
O1_3 O 0.6420(4) 0.5241(4) 0.4519(4) 0.0180(5) Uani 0.677(5) 1 d D U P C 1
C1_3 C 0.7110(4) 0.5454(4) 0.4248(3) 0.0216(6) Uani 0.677(5) 1 d D U P C 1
C2_3 C 0.7161(3) 0.4772(2) 0.37756(19) 0.0276(9) Uani 0.677(5) 1 d D U P C 1
F1_3 F 0.6579(5) 0.4727(4) 0.3245(3) 0.0383(15) Uani 0.677(5) 1 d D U P C 1
F2_3 F 0.7962(3) 0.4853(4) 0.36420(19) 0.0393(10) Uani 0.677(5) 1 d D U P C 1
F3_3 F 0.6971(5) 0.4083(3) 0.3995(4) 0.0416(16) Uani 0.677(5) 1 d D U P C 1
C3_3 C 0.7976(3) 0.5650(4) 0.4758(2) 0.0488(14) Uani 0.677(5) 1 d D U P C 1
F4_3 F 0.7877(6) 0.6078(5) 0.5243(3) 0.081(3) Uani 0.677(5) 1 d D U P C 1
F5_3 F 0.8196(5) 0.4992(5) 0.4943(3) 0.070(2) Uani 0.677(5) 1 d D U P C 1
F6_3 F 0.8676(4) 0.6055(5) 0.4579(4) 0.064(2) Uani 0.677(5) 1 d D U P C 1
C4_3 C 0.7021(4) 0.6198(3) 0.3908(2) 0.0410(12) Uani 0.677(5) 1 d D U P C 1
F7_3 F 0.7200(6) 0.6846(4) 0.4303(3) 0.077(2) Uani 0.677(5) 1 d D U P C 1
F8_3 F 0.7571(4) 0.6309(3) 0.3529(3) 0.0532(14) Uani 0.677(5) 1 d D U P C 1
F9_3 F 0.6208(7) 0.6113(7) 0.3586(6) 0.057(2) Uani 0.677(5) 1 d D U P C 1
O1_4 O 0.56076(11) 0.36317(10) 0.47513(7) 0.0178(3) Uani 1 1 d D U . . .
C1_4 C 0.58489(16) 0.32075(14) 0.52211(11) 0.0180(5) Uani 1 1 d D U . . .
C2_4 C 0.67566(19) 0.36390(16) 0.56399(13) 0.0289(6) Uani 1 1 d D U . . .
F1_4 F 0.74172(11) 0.35488(11) 0.53845(10) 0.0425(5) Uani 1 1 d D U . . .
F2_4 F 0.68997(14) 0.33711(11) 0.61911(8) 0.0462(5) Uani 1 1 d D U . . .
F3_4 F 0.67927(12) 0.44174(9) 0.57316(8) 0.0327(4) Uani 1 1 d D U . . .
C3_4 C 0.51441(19) 0.31124(16) 0.56108(12) 0.0261(6) Uani 1 1 d D U . . .
F4_4 F 0.43329(11) 0.29273(11) 0.52614(8) 0.0328(4) Uani 1 1 d D U . . .
F5_4 F 0.52329(14) 0.37845(11) 0.59705(8) 0.0380(4) Uani 1 1 d D U . . .
F6_4 F 0.52174(13) 0.25294(11) 0.59811(8) 0.0382(4) Uani 1 1 d D U . . .
C4_4 C 0.59095(18) 0.23722(15) 0.49399(12) 0.0237(5) Uani 1 1 d D U . . .
F7_4 F 0.51033(11) 0.19115(10) 0.47164(8) 0.0322(4) Uani 1 1 d D U . . .
F8_4 F 0.63434(11) 0.19947(10) 0.53660(8) 0.0320(4) Uani 1 1 d D U . . .
F9_4 F 0.63240(12) 0.24392(10) 0.44877(8) 0.0326(4) Uani 1 1 d D U . . .
O1_5 O 0.47861(11) 0.43683(10) 0.37761(7) 0.0185(3) Uani 1 1 d D U . . .
C1_5 C 0.41470(16) 0.38493(14) 0.33456(10) 0.0167(4) Uani 1 1 d D U . . .
C2_5 C 0.33160(16) 0.35589(16) 0.36027(11) 0.0209(5) Uani 1 1 d D U . . .
F1_5 F 0.28366(11) 0.41129(11) 0.35990(8) 0.0319(4) Uani 1 1 d D U . . .
F2_5 F 0.27841(11) 0.28953(10) 0.32835(7) 0.0309(4) Uani 1 1 d D U . . .
F3_5 F 0.35597(11) 0.34200(10) 0.41844(7) 0.0273(3) Uani 1 1 d D U . . .
C3_5 C 0.44899(18) 0.31084(15) 0.31497(11) 0.0228(5) Uani 1 1 d D U . . .
F4_5 F 0.53203(12) 0.33297(11) 0.30911(9) 0.0371(4) Uani 1 1 d D U . . .
F5_5 F 0.44896(12) 0.26016(9) 0.35741(7) 0.0280(3) Uani 1 1 d D U . . .
F6_5 F 0.40027(13) 0.27100(10) 0.26165(7) 0.0344(4) Uani 1 1 d D U . . .
C4_5 C 0.39070(18) 0.43011(15) 0.27802(11) 0.0216(5) Uani 1 1 d D U . . .
F7_5 F 0.45601(12) 0.44171(10) 0.24887(7) 0.0313(4) Uani 1 1 d D U . . .
F8_5 F 0.31745(11) 0.39036(10) 0.23798(7) 0.0319(4) Uani 1 1 d D U . . .
F9_5 F 0.37811(12) 0.50154(10) 0.29548(7) 0.0289(4) Uani 1 1 d D U . . .
O1_6 O 0.4548(3) 0.6305(2) -0.04826(18) 0.0294(9) Uani 0.645(3) 1 d D U P D 1
C1_6 C 0.4743(4) 0.6983(4) -0.0743(3) 0.0207(7) Uani 0.645(3) 1 d D U P D 1
C2_6 C 0.4013(4) 0.6908(3) -0.1352(2) 0.0403(13) Uani 0.645(3) 1 d D U P D 1
F1_6 F 0.3270(3) 0.7020(4) -0.1209(3) 0.0783(17) Uani 0.645(3) 1 d D U P D 1
F2_6 F 0.4221(3) 0.7412(2) -0.17385(16) 0.0639(14) Uani 0.645(3) 1 d D U P D 1
F3_6 F 0.3859(4) 0.6185(3) -0.16580(17) 0.0649(13) Uani 0.645(3) 1 d D U P D 1
C3_6 C 0.5649(4) 0.7060(4) -0.0921(3) 0.0400(15) Uani 0.645(3) 1 d D U P D 1
F4_6 F 0.6250(3) 0.6948(3) -0.04464(18) 0.0665(13) Uani 0.645(3) 1 d D U P D 1
F5_6 F 0.5600(6) 0.6508(4) -0.1379(3) 0.0560(19) Uani 0.645(3) 1 d D U P D 1
F6_6 F 0.5939(3) 0.7774(3) -0.1087(2) 0.0600(13) Uani 0.645(3) 1 d D U P D 1
C4_6 C 0.4794(6) 0.7740(4) -0.0310(4) 0.0270(17) Uani 0.645(3) 1 d D U P D 1
F7_6 F 0.5569(5) 0.7963(4) 0.0079(2) 0.0305(11) Uani 0.645(3) 1 d D U P D 1
F8_6 F 0.4687(6) 0.8353(5) -0.0627(4) 0.0428(14) Uani 0.645(3) 1 d D U P D 1
F9_6 F 0.4173(6) 0.7625(6) 0.0007(5) 0.056(2) Uani 0.645(3) 1 d D U P D 1
O1_7 O 0.5345(4) 0.6442(3) 0.0777(2) 0.0144(9) Uani 0.604(17) 1 d D U P D 1
C1_7 C 0.5963(6) 0.6491(5) 0.1309(4) 0.0176(15) Uani 0.604(17) 1 d D U P D 1
C2_7 C 0.6798(5) 0.6242(6) 0.1181(4) 0.0206(15) Uani 0.604(17) 1 d D U P D 1
F1_7 F 0.6632(9) 0.5447(5) 0.1073(5) 0.0252(14) Uani 0.604(17) 1 d D U P D 1
F2_7 F 0.7495(4) 0.6476(4) 0.1654(3) 0.0306(12) Uani 0.604(17) 1 d D U P D 1
F3_7 F 0.6997(5) 0.6554(5) 0.0692(3) 0.0334(12) Uani 0.604(17) 1 d D U P D 1
C3_7 C 0.6223(7) 0.7374(5) 0.1612(4) 0.0315(19) Uani 0.604(17) 1 d D U P D 1
F4_7 F 0.5480(8) 0.7648(12) 0.1596(8) 0.046(2) Uani 0.604(17) 1 d D U P D 1
F5_7 F 0.6702(4) 0.7835(5) 0.1307(4) 0.0421(14) Uani 0.604(17) 1 d D U P D 1
F6_7 F 0.6652(10) 0.7452(9) 0.2199(4) 0.047(3) Uani 0.604(17) 1 d D U P D 1
C4_7 C 0.5577(5) 0.5945(4) 0.1753(3) 0.0288(14) Uani 0.604(17) 1 d D U P D 1
F7_7 F 0.5034(4) 0.6271(5) 0.2027(3) 0.0420(13) Uani 0.604(17) 1 d D U P D 1
F8_7 F 0.6203(5) 0.5791(4) 0.2195(2) 0.0441(14) Uani 0.604(17) 1 d D U P D 1
F9_7 F 0.5107(4) 0.5252(2) 0.1444(3) 0.0357(11) Uani 0.604(17) 1 d D U P D 1
O1_8 O 0.3531(4) 0.5572(6) 0.0153(4) 0.0206(15) Uani 0.436(14) 1 d D U P D 1
C1_8 C 0.2825(8) 0.5440(7) 0.0411(6) 0.022(2) Uani 0.436(14) 1 d D U P D 1
C2_8 C 0.1982(6) 0.5070(8) -0.0098(6) 0.045(3) Uani 0.436(14) 1 d D U P D 1
F1_8 F 0.1964(12) 0.4307(8) -0.0238(8) 0.049(4) Uani 0.436(14) 1 d D U P D 1
F2_8 F 0.1261(5) 0.5124(8) 0.0090(6) 0.074(3) Uani 0.436(14) 1 d D U P D 1
F3_8 F 0.2008(8) 0.5426(7) -0.0604(5) 0.063(3) Uani 0.436(14) 1 d D U P D 1
C3_8 C 0.2703(9) 0.6244(6) 0.0705(5) 0.030(3) Uani 0.436(14) 1 d D U P D 1
F4_8 F 0.3480(9) 0.6675(10) 0.1032(7) 0.041(3) Uani 0.436(14) 1 d D U P D 1
F5_8 F 0.2420(9) 0.6677(11) 0.0270(8) 0.043(3) Uani 0.436(14) 1 d D U P D 1
F6_8 F 0.2138(12) 0.6133(16) 0.1068(9) 0.039(4) Uani 0.436(14) 1 d D U P D 1
C4_8 C 0.2963(8) 0.4875(6) 0.0912(4) 0.038(2) Uani 0.436(14) 1 d D U P D 1
F7_8 F 0.3500(7) 0.5272(6) 0.1434(3) 0.0497(19) Uani 0.436(14) 1 d D U P D 1
F8_8 F 0.2220(8) 0.4541(4) 0.1060(4) 0.063(2) Uani 0.436(14) 1 d D U P D 1
F9_8 F 0.3317(10) 0.4300(5) 0.0728(3) 0.063(3) Uani 0.436(14) 1 d D U P D 1
O1_9 O 0.8623(5) -0.0214(6) 0.5616(5) 0.0152(12) Uani 0.582(3) 1 d D U P E 1
C1_9 C 0.7746(5) -0.0566(5) 0.5468(4) 0.0155(12) Uani 0.582(3) 1 d D U P E 1
C2_9 C 0.7179(5) -0.0019(4) 0.5692(3) 0.0240(12) Uani 0.582(3) 1 d D U P E 1
F1_9 F 0.7270(4) 0.0036(5) 0.6306(2) 0.0373(11) Uani 0.582(3) 1 d D U P E 1
F2_9 F 0.6303(5) -0.0277(6) 0.5451(5) 0.030(2) Uani 0.582(3) 1 d D U P E 1
F3_9 F 0.7425(6) 0.0721(3) 0.5556(3) 0.0323(12) Uani 0.582(3) 1 d D U P E 1
C3_9 C 0.7391(5) -0.0789(5) 0.4759(3) 0.0239(14) Uani 0.582(3) 1 d D U P E 1
F4_9 F 0.8010(5) -0.1035(6) 0.4523(5) 0.0395(13) Uani 0.582(3) 1 d D U P E 1
F5_9 F 0.7221(5) -0.0157(4) 0.4489(3) 0.0350(14) Uani 0.582(3) 1 d D U P E 1
F6_9 F 0.6648(6) -0.1358(8) 0.4607(7) 0.032(2) Uani 0.582(3) 1 d D U P E 1
C4_9 C 0.7636(5) -0.1336(4) 0.5791(3) 0.0237(12) Uani 0.582(3) 1 d D U P E 1
F7_9 F 0.7884(6) -0.1908(5) 0.5488(3) 0.0335(13) Uani 0.582(3) 1 d D U P E 1
F8_9 F 0.6802(6) -0.1619(7) 0.5800(6) 0.037(2) Uani 0.582(3) 1 d D U P E 1
F9_9 F 0.8139(5) -0.1199(4) 0.6361(2) 0.0340(13) Uani 0.582(3) 1 d D U P E 1
O1_10 O 0.9073(4) 0.1186(3) 0.5045(3) 0.0230(4) Uani 0.735(4) 1 d D U P E 1
C1_10 C 0.9111(3) 0.1767(3) 0.4676(2) 0.0163(9) Uani 0.735(4) 1 d D U P E 1
C2_10 C 0.8881(2) 0.2511(2) 0.49888(16) 0.0229(7) Uani 0.735(4) 1 d D U P E 1
F1_10 F 0.9567(3) 0.2929(3) 0.54085(19) 0.0357(9) Uani 0.735(4) 1 d D U P E 1
F2_10 F 0.86211(19) 0.29952(16) 0.45752(15) 0.0334(6) Uani 0.735(4) 1 d D U P E
1
F3_10 F 0.8221(4) 0.2272(4) 0.52608(17) 0.0310(10) Uani 0.735(4) 1 d D U P E 1
C3_10 C 0.8424(2) 0.1463(2) 0.40578(15) 0.0259(8) Uani 0.735(4) 1 d D U P E 1
F4_10 F 0.8451(4) 0.0721(3) 0.3867(5) 0.0378(13) Uani 0.735(4) 1 d D U P E 1
F5_10 F 0.7608(4) 0.1450(3) 0.4116(3) 0.0316(12) Uani 0.735(4) 1 d D U P E 1
F6_10 F 0.8577(2) 0.1912(2) 0.36096(12) 0.0400(7) Uani 0.735(4) 1 d D U P E 1
C4_10 C 1.0052(2) 0.2000(2) 0.45513(15) 0.0224(7) Uani 0.735(4) 1 d D U P E 1
F7_10 F 1.0167(3) 0.1453(2) 0.4148(2) 0.0323(8) Uani 0.735(4) 1 d D U P E 1
F8_10 F 1.0184(7) 0.2691(3) 0.4319(3) 0.0311(12) Uani 0.735(4) 1 d D U P E 1
F9_10 F 1.0668(4) 0.2057(5) 0.5070(3) 0.0360(18) Uani 0.735(4) 1 d D U P E 1
O1_11 O 1.02997(11) 0.08259(11) 0.61003(7) 0.0206(4) Uani 1 1 d D U . . .
C1_11 C 1.05059(17) 0.12028(16) 0.66833(10) 0.0213(5) Uani 1 1 d D U . . .
C2_11 C 1.0997(2) 0.0689(2) 0.71191(13) 0.0361(7) Uani 1 1 d D U . . .
F1_11 F 1.18098(13) 0.07327(14) 0.70302(9) 0.0481(5) Uani 1 1 d D U . . .
F2_11 F 1.10650(17) 0.09270(15) 0.77063(8) 0.0608(7) Uani 1 1 d D U . . .
F3_11 F 1.05727(16) -0.00705(12) 0.70041(9) 0.0523(6) Uani 1 1 d D U . . .
C3_11 C 0.96605(19) 0.13136(19) 0.68928(12) 0.0306(6) Uani 1 1 d D U . . .
F4_11 F 0.90986(11) 0.15147(13) 0.64256(8) 0.0392(4) Uani 1 1 d D U . . .
F5_11 F 0.92304(14) 0.06361(13) 0.70501(9) 0.0476(5) Uani 1 1 d D U . . .
F6_11 F 0.98261(12) 0.18797(12) 0.73630(8) 0.0394(4) Uani 1 1 d D U . . .
C4_11 C 1.11145(19) 0.20322(18) 0.67082(13) 0.0301(6) Uani 1 1 d D U . . .
F7_11 F 1.06460(14) 0.25259(11) 0.64391(8) 0.0398(4) Uani 1 1 d D U . . .
F8_11 F 1.15042(13) 0.23609(13) 0.72830(8) 0.0470(5) Uani 1 1 d D U . . .
F9_11 F 1.17467(12) 0.19802(12) 0.64098(9) 0.0427(5) Uani 1 1 d D U . . .
O1_12 O 0.00981(15) 0.85785(11) 0.03786(9) 0.0298(4) Uani 1 1 d D U . . .
C1_12 C 0.01682(17) 0.79336(14) 0.06813(10) 0.0179(5) Uani 1 1 d D U . . .
C2_12 C 0.02608(19) 0.72259(15) 0.02527(12) 0.0239(5) Uani 1 1 d D U . . .
F1_12 F -0.05033(14) 0.68821(12) -0.01317(8) 0.0452(5) Uani 1 1 d D U . . .
F2_12 F 0.05520(14) 0.66683(11) 0.05589(8) 0.0388(4) Uani 1 1 d D U . . .
F3_12 F 0.08186(14) 0.74878(12) -0.00924(9) 0.0455(5) Uani 1 1 d D U . . .
C3_12 C 0.09746(18) 0.81547(18) 0.12373(13) 0.0291(6) Uani 1 1 d D U . . .
F4_12 F 0.10030(14) 0.88464(12) 0.15480(10) 0.0514(6) Uani 1 1 d D U . . .
F5_12 F 0.17250(12) 0.82224(14) 0.10469(10) 0.0508(6) Uani 1 1 d D U . . .
F6_12 F 0.09793(13) 0.76217(12) 0.16398(8) 0.0398(4) Uani 1 1 d D U . . .
C4_12 C -0.06954(18) 0.76845(17) 0.09155(12) 0.0261(6) Uani 1 1 d D U . . .
F7_12 F -0.07175(13) 0.82193(12) 0.13645(8) 0.0410(5) Uani 1 1 d D U . . .
F8_12 F -0.07522(13) 0.69817(11) 0.11317(9) 0.0396(4) Uani 1 1 d D U . . .
F9_12 F -0.14071(12) 0.76335(13) 0.04699(9) 0.0410(5) Uani 1 1 d D U . . .
O1_13 O 0.14989(11) 0.94716(12) -0.00763(9) 0.0249(4) Uani 1 1 d D U . . .
C1_13 C 0.22420(16) 0.95942(14) -0.02968(11) 0.0188(5) Uani 1 1 d D U . . .
C2_13 C 0.23805(17) 0.87850(15) -0.05606(12) 0.0217(5) Uani 1 1 d D U . . .
F1_13 F 0.26436(13) 0.83602(10) -0.01118(8) 0.0352(4) Uani 1 1 d D U . . .
F2_13 F 0.29750(11) 0.88718(11) -0.09034(8) 0.0334(4) Uani 1 1 d D U . . .
F3_13 F 0.16229(11) 0.83512(9) -0.09144(7) 0.0273(3) Uani 1 1 d D U . . .
C3_13 C 0.2186(2) 1.01561(17) -0.07986(14) 0.0346(7) Uani 1 1 d D U . . .
F4_13 F 0.18125(18) 1.07430(12) -0.06452(10) 0.0579(6) Uani 1 1 d D U . . .
F5_13 F 0.16844(14) 0.97659(12) -0.13347(8) 0.0425(5) Uani 1 1 d D U . . .
F6_13 F 0.29743(16) 1.04793(12) -0.08924(10) 0.0545(6) Uani 1 1 d D U . . .
C4_13 C 0.30404(17) 0.99727(17) 0.02588(13) 0.0267(6) Uani 1 1 d D U . . .
F7_13 F 0.30744(12) 1.07375(10) 0.03956(9) 0.0376(4) Uani 1 1 d D U . . .
F8_13 F 0.38088(11) 0.99044(13) 0.01348(10) 0.0463(5) Uani 1 1 d D U . . .
F9_13 F 0.29620(12) 0.96170(12) 0.07575(8) 0.0379(4) Uani 1 1 d D U . . .
O1_14 O -0.01262(13) 0.87558(13) -0.09090(8) 0.0304(5) Uani 1 1 d D U . . .
C1_14 C -0.08504(16) 0.85608(15) -0.13820(10) 0.0188(5) Uani 1 1 d D U . . .
C2_14 C -0.16681(18) 0.87775(17) -0.11954(12) 0.0260(6) Uani 1 1 d D U . . .
F1_14 F -0.16021(12) 0.95646(11) -0.11638(8) 0.0352(4) Uani 1 1 d D U . . .
F2_14 F -0.24221(11) 0.84235(12) -0.15859(9) 0.0408(5) Uani 1 1 d D U . . .
F3_14 F -0.16959(13) 0.85758(12) -0.06391(8) 0.0397(5) Uani 1 1 d D U . . .
C3_14 C -0.10548(18) 0.76529(16) -0.15897(11) 0.0244(5) Uani 1 1 d D U . . .
F4_14 F -0.03051(12) 0.74054(11) -0.16007(8) 0.0341(4) Uani 1 1 d D U . . .
F5_14 F -0.14401(14) 0.72384(11) -0.12083(9) 0.0427(5) Uani 1 1 d D U . . .
F6_14 F -0.15744(12) 0.74549(11) -0.21521(8) 0.0354(4) Uani 1 1 d D U . . .
C4_14 C -0.0640(2) 0.90235(18) -0.19240(13) 0.0324(6) Uani 1 1 d D U . . .
F7_14 F -0.00855(14) 0.87069(12) -0.21894(9) 0.0435(5) Uani 1 1 d D U . . .
F8_14 F -0.13555(15) 0.90165(14) -0.23521(9) 0.0514(6) Uani 1 1 d D U . . .
F9_14 F -0.02437(15) 0.97767(11) -0.17215(11) 0.0518(6) Uani 1 1 d D U . . .
O1_15 O 0.8593(17) -0.019(2) 0.5587(19) 0.0152(12) Uani 0.105(3) 1 d D U P E 2
C1_15 C 0.7725(16) -0.0551(16) 0.5528(13) 0.0155(12) Uani 0.105(3) 1 d D U P E
2
C2_15 C 0.769(2) -0.1280(17) 0.5890(14) 0.021(3) Uani 0.105(3) 1 d D U P E 2
F1_15 F 0.794(4) -0.186(3) 0.561(2) 0.0335(13) Uani 0.105(3) 1 d D U P E 2
F2_15 F 0.686(2) -0.155(3) 0.593(2) 0.037(2) Uani 0.105(3) 1 d D U P E 2
F3_15 F 0.819(3) -0.110(2) 0.6454(15) 0.0340(13) Uani 0.105(3) 1 d D U P E 2
C3_15 C 0.725(2) 0.0035(19) 0.5799(14) 0.029(4) Uani 0.105(3) 1 d D U P E 2
F4_15 F 0.741(5) 0.079(2) 0.567(2) 0.0440(19) Uani 0.105(3) 1 d D U P E 2
F5_15 F 0.746(3) 0.007(3) 0.6406(14) 0.0373(11) Uani 0.105(3) 1 d D U P E 2
F6_15 F 0.638(2) -0.025(4) 0.5624(18) 0.041(8) Uani 0.105(3) 1 d D U P E 2
C4_15 C 0.732(2) -0.079(2) 0.4835(12) 0.021(4) Uani 0.105(3) 1 d D U P E 2
F7_15 F 0.710(3) -0.016(3) 0.4587(19) 0.048(9) Uani 0.105(3) 1 d D U P E 2
F8_15 F 0.658(2) -0.133(2) 0.4733(15) 0.032(8) Uani 0.105(3) 1 d D U P E 2
F9_15 F 0.786(3) -0.107(4) 0.453(3) 0.0395(13) Uani 0.105(3) 1 d D U P E 2
O1_16 O 0.9041(11) 0.1190(9) 0.5031(7) 0.0230(4) Uani 0.265(4) 1 d D U P E 2
C1_16 C 0.9115(9) 0.1726(8) 0.4613(6) 0.020(2) Uani 0.265(4) 1 d D U P E 2
C2_16 C 0.9938(6) 0.2411(5) 0.4864(4) 0.0241(19) Uani 0.265(4) 1 d D U P E 2
F1_16 F 0.9794(7) 0.2928(7) 0.5278(5) 0.030(2) Uani 0.265(4) 1 d D U P E 2
F2_16 F 1.0165(18) 0.2844(9) 0.4418(8) 0.024(3) Uani 0.265(4) 1 d D U P E 2
F3_16 F 1.0618(10) 0.2104(12) 0.5095(7) 0.025(3) Uani 0.265(4) 1 d D U P E 2
C3_16 C 0.9180(5) 0.1309(5) 0.4002(4) 0.0214(18) Uani 0.265(4) 1 d D U P E 2
F4_16 F 0.8613(9) 0.0603(8) 0.3853(13) 0.033(3) Uani 0.265(4) 1 d D U P E 2
F5_16 F 0.9974(6) 0.1180(6) 0.4016(5) 0.026(2) Uani 0.265(4) 1 d D U P E 2
F6_16 F 0.8973(6) 0.1737(5) 0.3531(3) 0.0338(17) Uani 0.265(4) 1 d D U P E 2
C4_16 C 0.8256(6) 0.2046(5) 0.4528(4) 0.0244(19) Uani 0.265(4) 1 d D U P E 2
F7_16 F 0.7560(11) 0.1550(9) 0.4179(10) 0.040(4) Uani 0.265(4) 1 d D U P E 2
F8_16 F 0.8346(5) 0.2714(4) 0.4258(4) 0.0346(18) Uani 0.265(4) 1 d D U P E 2
F9_16 F 0.8082(11) 0.2242(11) 0.5069(5) 0.034(3) Uani 0.265(4) 1 d D U P E 2
O1_17 O 0.6444(8) 0.5199(9) 0.4513(7) 0.0180(5) Uani 0.323(5) 1 d D U P C 2
C1_17 C 0.7161(9) 0.5437(7) 0.4273(6) 0.0216(6) Uani 0.323(5) 1 d D U P C 2
C2_17 C 0.7760(6) 0.6197(6) 0.4667(4) 0.043(2) Uani 0.323(5) 1 d D U P C 2
F1_17 F 0.7396(8) 0.6821(8) 0.4546(6) 0.056(3) Uani 0.323(5) 1 d D U P C 2
F2_17 F 0.8527(8) 0.6338(9) 0.4498(8) 0.049(3) Uani 0.323(5) 1 d D U P C 2
F3_17 F 0.7896(13) 0.6154(8) 0.5255(5) 0.056(4) Uani 0.323(5) 1 d D U P C 2
C3_17 C 0.7684(5) 0.4774(5) 0.4286(4) 0.0312(18) Uani 0.323(5) 1 d D U P C 2
F4_17 F 0.7160(11) 0.4040(8) 0.4133(8) 0.044(3) Uani 0.323(5) 1 d D U P C 2
F5_17 F 0.8184(12) 0.4764(9) 0.4834(6) 0.055(3) Uani 0.323(5) 1 d D U P C 2
F6_17 F 0.8190(6) 0.4837(8) 0.3873(4) 0.039(2) Uani 0.323(5) 1 d D U P C 2
C4_17 C 0.6844(5) 0.5602(5) 0.3606(4) 0.0308(18) Uani 0.323(5) 1 d D U P C 2
F7_17 F 0.6542(11) 0.4923(7) 0.3234(7) 0.035(3) Uani 0.323(5) 1 d D U P C 2
F8_17 F 0.7489(7) 0.6020(5) 0.3393(4) 0.039(2) Uani 0.323(5) 1 d D U P C 2
F9_17 F 0.6188(12) 0.5980(14) 0.3533(11) 0.048(4) Uani 0.323(5) 1 d D U P C 2
O1_18 O 0.5116(5) -0.0465(4) 0.2695(4) 0.0197(5) Uani 0.213(4) 1 d D U P A 2
C1_18 C 0.5496(10) 0.0257(8) 0.2548(7) 0.0213(5) Uani 0.213(4) 1 d D U P A 2
C2_18 C 0.5293(9) 0.0917(7) 0.2958(8) 0.0407(8) Uani 0.213(4) 1 d D U P A 2
F1_18 F 0.5689(9) 0.0880(13) 0.3524(8) 0.060(5) Uani 0.213(4) 1 d D U P A 2
F2_18 F 0.5535(11) 0.1628(10) 0.2809(11) 0.058(5) Uani 0.213(4) 1 d D U P A 2
F3_18 F 0.4466(8) 0.0786(8) 0.2954(8) 0.049(4) Uani 0.213(4) 1 d D U P A 2
C3_18 C 0.5158(8) 0.0328(8) 0.1868(5) 0.043(3) Uani 0.213(4) 1 d D U P A 2
F4_18 F 0.5152(9) -0.0302(9) 0.1482(7) 0.055(4) Uani 0.213(4) 1 d D U P A 2
F5_18 F 0.4325(7) 0.0418(9) 0.1744(6) 0.073(4) Uani 0.213(4) 1 d D U P A 2
F6_18 F 0.5650(10) 0.0938(8) 0.1672(6) 0.061(4) Uani 0.213(4) 1 d D U P A 2
C4_18 C 0.6500(8) 0.0304(8) 0.2688(5) 0.031(3) Uani 0.213(4) 1 d D U P A 2
F7_18 F 0.6707(7) -0.0100(7) 0.2236(5) 0.048(3) Uani 0.213(4) 1 d D U P A 2
F8_18 F 0.6960(7) 0.1046(6) 0.2742(6) 0.060(3) Uani 0.213(4) 1 d D U P A 2
F9_18 F 0.6793(7) 0.0032(8) 0.3205(4) 0.048(3) Uani 0.213(4) 1 d D U P A 2
O1_20 O 0.8565(7) -0.0111(9) 0.5620(8) 0.016(3) Uani 0.314(2) 1 d D U P E 3
C1_20 C 0.7704(9) -0.0518(8) 0.5467(6) 0.019(2) Uani 0.314(2) 1 d D U P E 3
C2_20 C 0.7520(6) -0.1041(6) 0.5976(4) 0.036(2) Uani 0.314(2) 1 d D U P E 3
F1_20 F 0.7474(4) -0.0598(5) 0.6472(3) 0.0512(19) Uani 0.314(2) 1 d D U P E 3
F2_20 F 0.6748(9) -0.1585(9) 0.5826(7) 0.036(4) Uani 0.314(2) 1 d D U P E 3
F3_20 F 0.8154(6) -0.1433(5) 0.6134(4) 0.044(2) Uani 0.314(2) 1 d D U P E 3
C3_20 C 0.7514(7) -0.1050(6) 0.4848(4) 0.029(2) Uani 0.314(2) 1 d D U P E 3
F4_20 F 0.7920(6) -0.0658(4) 0.4455(4) 0.0394(18) Uani 0.314(2) 1 d D U P E 3
F5_20 F 0.7786(4) -0.1720(3) 0.4904(3) 0.0483(18) Uani 0.314(2) 1 d D U P E 3
F6_20 F 0.6652(9) -0.1255(16) 0.4570(15) 0.041(5) Uani 0.314(2) 1 d D U P E 3
C4_20 C 0.7111(5) 0.0093(5) 0.5396(4) 0.0268(18) Uani 0.314(2) 1 d D U P E 3
F7_20 F 0.7070(4) 0.0403(4) 0.4879(3) 0.0377(14) Uani 0.314(2) 1 d D U P E 3
F8_20 F 0.6287(7) -0.0246(12) 0.5400(8) 0.044(5) Uani 0.314(2) 1 d D U P E 3
F9_20 F 0.7419(9) 0.0677(6) 0.5861(4) 0.0440(19) Uani 0.314(2) 1 d D U P E 3
O1_21 O 0.4920(7) 0.6447(6) -0.0366(4) 0.0294(9) Uani 0.244(3) 1 d D U P D 2
C1_21 C 0.4816(10) 0.7054(9) -0.0714(7) 0.0207(7) Uani 0.244(3) 1 d D U P D 2
C2_21 C 0.4767(13) 0.7782(9) -0.0293(8) 0.022(4) Uani 0.244(3) 1 d D U P D 2
F1_21 F 0.424(2) 0.7504(19) 0.0075(15) 0.060(6) Uani 0.244(3) 1 d D U P D 2
F2_21 F 0.4434(11) 0.8320(12) -0.0588(11) 0.042(4) Uani 0.244(3) 1 d D U P D 2
F3_21 F 0.5521(15) 0.8100(13) 0.0110(8) 0.052(6) Uani 0.244(3) 1 d D U P D 2
C3_21 C 0.5600(8) 0.7234(7) -0.1036(5) 0.028(3) Uani 0.244(3) 1 d D U P D 2
F4_21 F 0.5450(14) 0.6680(8) -0.1504(6) 0.061(5) Uani 0.244(3) 1 d D U P D 2
F5_21 F 0.6344(6) 0.7272(6) -0.0656(5) 0.039(2) Uani 0.244(3) 1 d D U P D 2
F6_21 F 0.5600(7) 0.7926(6) -0.1263(5) 0.031(2) Uani 0.244(3) 1 d D U P D 2
C4_21 C 0.3913(8) 0.6810(8) -0.1180(6) 0.042(2) Uani 0.244(3) 1 d D U P D 2
F7_21 F 0.3734(11) 0.6081(6) -0.1475(5) 0.0649(13) Uani 0.244(3) 1 d D U P D 2
F8_21 F 0.3825(9) 0.7298(6) -0.1601(5) 0.0639(14) Uani 0.244(3) 1 d D U P D 2
F9_21 F 0.3234(6) 0.6832(8) -0.0922(6) 0.067(3) Uani 0.244(3) 1 d D U P D 2
O1_22 O 0.3596(3) 0.5402(4) 0.0294(3) 0.0183(11) Uani 0.564(14) 1 d D U P D 2
C1_22 C 0.2808(6) 0.5431(6) 0.0430(4) 0.0195(17) Uani 0.564(14) 1 d D U P D 2
C2_22 C 0.2064(5) 0.5197(6) -0.0174(3) 0.0250(15) Uani 0.564(14) 1 d D U P D 2
F1_22 F 0.1875(9) 0.4428(6) -0.0369(6) 0.0364(17) Uani 0.564(14) 1 d D U P D 2
F2_22 F 0.1309(4) 0.5399(5) -0.0114(3) 0.0415(14) Uani 0.564(14) 1 d D U P D 2
F3_22 F 0.2320(4) 0.5573(4) -0.0632(2) 0.0292(12) Uani 0.564(14) 1 d D U P D 2
C3_22 C 0.2812(7) 0.6278(5) 0.0717(3) 0.0223(17) Uani 0.564(14) 1 d D U P D 2
F4_22 F 0.3595(7) 0.6604(8) 0.1095(5) 0.0290(17) Uani 0.564(14) 1 d D U P D 2
F5_22 F 0.2673(6) 0.6771(8) 0.0295(5) 0.0341(16) Uani 0.564(14) 1 d D U P D 2
F6_22 F 0.2210(9) 0.6276(12) 0.1059(6) 0.0307(19) Uani 0.564(14) 1 d D U P D 2
C4_22 C 0.2631(5) 0.4816(4) 0.0889(3) 0.0300(15) Uani 0.564(14) 1 d D U P D 2
F7_22 F 0.3128(5) 0.5117(4) 0.1451(2) 0.0405(13) Uani 0.564(14) 1 d D U P D 2
F8_22 F 0.1791(4) 0.4659(3) 0.0925(2) 0.0419(14) Uani 0.564(14) 1 d D U P D 2
F9_22 F 0.2816(5) 0.4143(2) 0.0722(2) 0.0433(13) Uani 0.564(14) 1 d D U P D 2
O1_23 O 0.5183(5) 0.6266(7) 0.0910(4) 0.0256(18) Uani 0.396(17) 1 d D U P D 2
C1_23 C 0.5936(8) 0.6508(8) 0.1361(6) 0.019(2) Uani 0.396(17) 1 d D U P D 2
C2_23 C 0.6737(7) 0.6334(9) 0.1125(6) 0.024(3) Uani 0.396(17) 1 d D U P D 2
F1_23 F 0.6741(15) 0.5558(8) 0.1072(10) 0.037(3) Uani 0.396(17) 1 d D U P D 2
F2_23 F 0.7520(6) 0.6712(8) 0.1485(5) 0.039(2) Uani 0.396(17) 1 d D U P D 2
F3_23 F 0.6711(9) 0.6536(8) 0.0565(5) 0.036(2) Uani 0.396(17) 1 d D U P D 2
C3_23 C 0.6098(10) 0.7410(6) 0.1555(5) 0.022(2) Uani 0.396(17) 1 d D U P D 2
F4_23 F 0.5354(13) 0.7632(17) 0.1616(11) 0.033(3) Uani 0.396(17) 1 d D U P D 2
F5_23 F 0.6414(10) 0.7833(7) 0.1155(6) 0.048(3) Uani 0.396(17) 1 d D U P D 2
F6_23 F 0.6664(14) 0.7625(13) 0.2101(7) 0.039(3) Uani 0.396(17) 1 d D U P D 2
C4_23 C 0.5827(9) 0.6030(6) 0.1909(5) 0.033(2) Uani 0.396(17) 1 d D U P D 2
F7_23 F 0.5294(8) 0.6312(7) 0.2219(5) 0.042(2) Uani 0.396(17) 1 d D U P D 2
F8_23 F 0.6589(10) 0.6086(8) 0.2310(4) 0.050(3) Uani 0.396(17) 1 d D U P D 2
F9_23 F 0.5469(10) 0.5273(4) 0.1722(7) 0.056(3) Uani 0.396(17) 1 d D U P D 2
O1_24 O 0.4811(12) 0.6335(12) -0.0441(8) 0.0294(9) Uani 0.111(2) 1 d D U P D 3
C1_24 C 0.4584(12) 0.6920(12) -0.0788(8) 0.032(3) Uani 0.111(2) 1 d D U P D 3
C2_24 C 0.4936(11) 0.7723(12) -0.0371(8) 0.022(4) Uani 0.111(2) 1 d D U P D 3
F1_24 F 0.4712(12) 0.7685(11) 0.0179(8) 0.025(4) Uani 0.111(2) 1 d D U P D 3
F2_24 F 0.472(3) 0.838(3) -0.057(2) 0.0428(14) Uani 0.111(2) 1 d D U P D 3
F3_24 F 0.5826(9) 0.7898(12) -0.0198(9) 0.068(7) Uani 0.111(2) 1 d D U P D 3
C3_24 C 0.5004(13) 0.6848(11) -0.1354(7) 0.060(6) Uani 0.111(2) 1 d D U P D 3
F4_24 F 0.445(2) 0.6299(13) -0.1765(10) 0.091(8) Uani 0.111(2) 1 d D U P D 3
F5_24 F 0.5767(17) 0.666(2) -0.1217(18) 0.115(14) Uani 0.111(2) 1 d D U P D 3
F6_24 F 0.506(2) 0.7544(13) -0.1565(11) 0.088(9) Uani 0.111(2) 1 d D U P D 3
C4_24 C 0.3568(11) 0.6795(10) -0.0966(8) 0.038(2) Uani 0.111(2) 1 d D U P D 3
F7_24 F 0.3107(15) 0.6073(9) -0.1183(8) 0.075(7) Uani 0.111(2) 1 d D U P D 3
F8_24 F 0.3341(13) 0.7250(10) -0.1387(8) 0.034(5) Uani 0.111(2) 1 d D U P D 3
F9_24 F 0.3191(11) 0.7044(11) -0.0531(8) 0.040(4) Uani 0.111(2) 1 d D U P D 3
O1_19 O -0.0232(6) 0.4610(5) 0.2418(4) 0.0200(5) Uani 0.189(3) 1 d D U P B 2
C1_19 C 0.0492(9) 0.5237(9) 0.2555(7) 0.0226(6) Uani 0.189(3) 1 d D U P B 2
C2_19 C 0.0304(10) 0.5904(7) 0.2967(6) 0.029(3) Uani 0.189(3) 1 d D U P B 2
F1_19 F -0.0322(9) 0.6184(11) 0.2627(7) 0.042(4) Uani 0.189(3) 1 d D U P B 2
F2_19 F 0.0997(8) 0.6484(8) 0.3220(8) 0.066(4) Uani 0.189(3) 1 d D U P B 2
F3_19 F -0.0029(10) 0.5636(6) 0.3421(5) 0.052(4) Uani 0.189(3) 1 d D U P B 2
C3_19 C 0.1304(6) 0.4957(7) 0.2906(5) 0.034(3) Uani 0.189(3) 1 d D U P B 2
F4_19 F 0.1372(15) 0.4297(9) 0.2600(8) 0.053(4) Uani 0.189(3) 1 d D U P B 2
F5_19 F 0.1231(8) 0.4787(8) 0.3460(4) 0.055(3) Uani 0.189(3) 1 d D U P B 2
F6_19 F 0.2069(6) 0.5479(7) 0.2945(7) 0.052(3) Uani 0.189(3) 1 d D U P B 2
C4_19 C 0.0657(8) 0.5528(8) 0.1946(6) 0.040(3) Uani 0.189(3) 1 d D U P B 2
F7_19 F 0.0970(11) 0.4998(7) 0.1651(7) 0.076(5) Uani 0.189(3) 1 d D U P B 2
F8_19 F 0.1230(7) 0.6203(6) 0.2029(6) 0.066(4) Uani 0.189(3) 1 d D U P B 2
F9_19 F -0.0092(8) 0.5617(9) 0.1603(5) 0.059(3) Uani 0.189(3) 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O1_1 2.014(2) . ?
W1 O1_18 2.029(7) . ?
W1 C6 2.060(3) . ?
W1 C5 2.062(3) . ?
W1 C2 2.104(3) . ?
W1 C4 2.120(3) . ?
W1 C3 2.130(3) . ?
W1 C1 2.143(3) . ?
O1 C1 1.118(3) . ?
F1 Al1 1.7645(7) . ?
F1 Al1 1.7646(7) 2_665 ?
Al1 O1_8 1.669(6) . ?
Al1 O1_7 1.688(4) . ?
Al1 O1_6 1.704(3) . ?
Al1 O1_24 1.709(12) . ?
Al1 O1_23 1.723(7) . ?
Al1 O1_21 1.722(8) . ?
Al1 O1_22 1.723(5) . ?
O2 C2 1.191(3) . ?
F2 Al2 1.7664(7) . ?
F2 Al2 1.7665(7) 2_666 ?
Al2 O1_4 1.7021(18) . ?
Al2 O1_5 1.7044(17) . ?
Al2 O1_17 1.711(9) . ?
Al2 O1_3 1.719(5) . ?
W2 O1_2 2.017(2) . ?
W2 O1_19 2.036(7) . ?
W2 C11 2.054(3) . ?
W2 C12 2.068(3) . ?
W2 C7 2.127(3) . ?
W2 C10 2.137(3) . ?
W2 C8 2.140(3) . ?
W2 C9 2.144(3) . ?
Al4 O1_13 1.6956(19) . ?
Al4 O1_14 1.6977(19) . ?
Al4 O1_12 1.7055(19) . ?
Al4 F4 1.7647(7) . ?
O4 C4 1.132(3) . ?
Al3 O1_10 1.689(4) . ?
Al3 O1_20 1.694(9) . ?
Al3 O1_15 1.697(14) . ?
Al3 O1_11 1.7070(17) . ?
Al3 O1_9 1.717(6) . ?
Al3 O1_16 1.732(9) . ?
Al3 F3 1.7685(7) . ?
O3 C3 1.114(3) . ?
C6 O6 1.124(3) . ?
C5 O5 1.130(3) . ?
C12 O12 1.125(3) . ?
C11 O11 1.125(3) . ?
C10 O10 1.113(3) . ?
C9 O9 1.117(3) . ?
C8 O8 1.117(3) . ?
C7 O7 1.119(3) . ?
O1_1 C1_1 1.357(5) . ?
C1_1 C2_1 1.543(6) . ?
C1_1 C4_1 1.547(6) . ?
C1_1 C3_1 1.562(6) . ?
C2_1 F2_1 1.298(6) . ?
C2_1 F1_1 1.311(6) . ?
C2_1 F3_1 1.315(6) . ?
C3_1 F4_1 1.300(6) . ?
C3_1 F5_1 1.312(5) . ?
C3_1 F6_1 1.325(5) . ?
C4_1 F7_1 1.314(6) . ?
C4_1 F9_1 1.315(5) . ?
C4_1 F8_1 1.318(4) . ?
O1_2 C1_2 1.356(4) . ?
C1_2 C3_2 1.526(5) . ?
C1_2 C4_2 1.539(6) . ?
C1_2 C2_2 1.562(6) . ?
C2_2 F2_2 1.289(5) . ?
C2_2 F3_2 1.320(5) . ?
C2_2 F1_2 1.345(6) . ?
C3_2 F6_2 1.320(4) . ?
C3_2 F5_2 1.330(5) . ?
C3_2 F4_2 1.363(4) . ?
C4_2 F7_2 1.304(6) . ?
C4_2 F9_2 1.315(6) . ?
C4_2 F8_2 1.336(6) . ?
O1_3 C1_3 1.360(6) . ?
C1_3 C3_3 1.548(7) . ?
C1_3 C2_3 1.551(7) . ?
C1_3 C4_3 1.552(7) . ?
C2_3 F3_3 1.319(7) . ?
C2_3 F1_3 1.327(8) . ?
C2_3 F2_3 1.348(5) . ?
C3_3 F5_3 1.320(9) . ?
C3_3 F4_3 1.324(7) . ?
C3_3 F6_3 1.340(7) . ?
C4_3 F9_3 1.310(9) . ?
C4_3 F7_3 1.316(7) . ?
C4_3 F8_3 1.336(6) . ?
O1_4 C1_4 1.356(3) . ?
C1_4 C3_4 1.548(4) . ?
C1_4 C2_4 1.549(3) . ?
C1_4 C4_4 1.559(3) . ?
C2_4 F1_4 1.325(4) . ?
C2_4 F3_4 1.330(3) . ?
C2_4 F2_4 1.339(3) . ?
C3_4 F4_4 1.319(3) . ?
C3_4 F5_4 1.328(3) . ?
C3_4 F6_4 1.354(3) . ?
C4_4 F9_4 1.318(3) . ?
C4_4 F7_4 1.333(3) . ?
C4_4 F8_4 1.341(3) . ?
O1_5 C1_5 1.361(3) . ?
C1_5 C4_5 1.552(3) . ?
C1_5 C2_5 1.553(3) . ?
C1_5 C3_5 1.555(3) . ?
C2_5 F2_5 1.330(3) . ?
C2_5 F3_5 1.331(3) . ?
C2_5 F1_5 1.334(3) . ?
C3_5 F6_5 1.331(3) . ?
C3_5 F4_5 1.331(3) . ?
C3_5 F5_5 1.336(3) . ?
C4_5 F7_5 1.326(3) . ?
C4_5 F8_5 1.331(3) . ?
C4_5 F9_5 1.331(3) . ?
O1_6 C1_6 1.352(6) . ?
C1_6 C4_6 1.547(7) . ?
C1_6 C3_6 1.553(7) . ?
C1_6 C2_6 1.569(7) . ?
C2_6 F2_6 1.313(5) . ?
C2_6 F3_6 1.329(6) . ?
C2_6 F1_6 1.330(7) . ?
C3_6 F4_6 1.323(7) . ?
C3_6 F5_6 1.326(7) . ?
C3_6 F6_6 1.332(7) . ?
C4_6 F7_6 1.312(7) . ?
C4_6 F9_6 1.322(8) . ?
C4_6 F8_6 1.334(7) . ?
O1_7 C1_7 1.358(7) . ?
C1_7 C2_7 1.546(8) . ?
C1_7 C4_7 1.551(8) . ?
C1_7 C3_7 1.559(8) . ?
C2_7 F3_7 1.321(7) . ?
C2_7 F2_7 1.331(7) . ?
C2_7 F1_7 1.336(8) . ?
C3_7 F5_7 1.313(8) . ?
C3_7 F6_7 1.329(8) . ?
C3_7 F4_7 1.349(9) . ?
C4_7 F8_7 1.327(6) . ?
C4_7 F9_7 1.328(7) . ?
C4_7 F7_7 1.342(7) . ?
O1_8 C1_8 1.352(10) . ?
C1_8 C4_8 1.547(11) . ?
C1_8 C2_8 1.548(11) . ?
C1_8 C3_8 1.557(10) . ?
C2_8 F2_8 1.316(10) . ?
C2_8 F1_8 1.323(11) . ?
C2_8 F3_8 1.332(10) . ?
C3_8 F5_8 1.326(10) . ?
C3_8 F6_8 1.327(11) . ?
C3_8 F4_8 1.332(11) . ?
C4_8 F9_8 1.316(9) . ?
C4_8 F8_8 1.322(8) . ?
C4_8 F7_8 1.336(10) . ?
O1_9 C1_9 1.358(7) . ?
C1_9 C4_9 1.552(8) . ?
C1_9 C2_9 1.553(7) . ?
C1_9 C3_9 1.561(7) . ?
C2_9 F3_9 1.333(6) . ?
C2_9 F1_9 1.346(6) . ?
C2_9 F2_9 1.346(7) . ?
C3_9 F5_9 1.331(6) . ?
C3_9 F4_9 1.333(6) . ?
C3_9 F6_9 1.335(9) . ?
C4_9 F8_9 1.318(8) . ?
C4_9 F7_9 1.328(6) . ?
C4_9 F9_9 1.331(6) . ?
O1_10 C1_10 1.343(5) . ?
C1_10 C3_10 1.550(6) . ?
C1_10 C4_10 1.553(6) . ?
C1_10 C2_10 1.562(6) . ?
C2_10 F1_10 1.318(5) . ?
C2_10 F3_10 1.329(6) . ?
C2_10 F2_10 1.345(4) . ?
C3_10 F5_10 1.322(7) . ?
C3_10 F4_10 1.330(6) . ?
C3_10 F6_10 1.342(4) . ?
C4_10 F7_10 1.326(5) . ?
C4_10 F8_10 1.328(6) . ?
C4_10 F9_10 1.333(6) . ?
O1_11 C1_11 1.359(3) . ?
C1_11 C4_11 1.544(4) . ?
C1_11 C3_11 1.552(4) . ?
C1_11 C2_11 1.556(4) . ?
C2_11 F3_11 1.324(4) . ?
C2_11 F2_11 1.325(3) . ?
C2_11 F1_11 1.333(4) . ?
C3_11 F6_11 1.327(3) . ?
C3_11 F4_11 1.337(3) . ?
C3_11 F5_11 1.338(4) . ?
C4_11 F9_11 1.330(3) . ?
C4_11 F7_11 1.333(3) . ?
C4_11 F8_11 1.333(3) . ?
O1_12 C1_12 1.353(3) . ?
C1_12 C3_12 1.546(4) . ?
C1_12 C2_12 1.548(3) . ?
C1_12 C4_12 1.559(4) . ?
C2_12 F2_12 1.321(3) . ?
C2_12 F1_12 1.324(3) . ?
C2_12 F3_12 1.327(3) . ?
C3_12 F4_12 1.324(3) . ?
C3_12 F6_12 1.332(3) . ?
C3_12 F5_12 1.333(3) . ?
C4_12 F9_12 1.321(3) . ?
C4_12 F7_12 1.326(3) . ?
C4_12 F8_12 1.329(3) . ?
O1_13 C1_13 1.355(3) . ?
C1_13 C3_13 1.535(4) . ?
C1_13 C2_13 1.550(3) . ?
C1_13 C4_13 1.568(4) . ?
C2_13 F2_13 1.329(3) . ?
C2_13 F1_13 1.330(3) . ?
C2_13 F3_13 1.334(3) . ?
C3_13 F6_13 1.328(4) . ?
C3_13 F4_13 1.330(4) . ?
C3_13 F5_13 1.338(4) . ?
C4_13 F7_13 1.319(3) . ?
C4_13 F9_13 1.328(3) . ?
C4_13 F8_13 1.331(3) . ?
O1_14 C1_14 1.353(3) . ?
C1_14 C2_14 1.548(4) . ?
C1_14 C3_14 1.548(4) . ?
C1_14 C4_14 1.556(4) . ?
C2_14 F2_14 1.324(3) . ?
C2_14 F3_14 1.324(3) . ?
C2_14 F1_14 1.334(3) . ?
C3_14 F5_14 1.320(3) . ?
C3_14 F6_14 1.329(3) . ?
C3_14 F4_14 1.345(3) . ?
C4_14 F8_14 1.318(4) . ?
C4_14 F9_14 1.323(3) . ?
C4_14 F7_14 1.338(3) . ?
O1_15 C1_15 1.366(12) . ?
C1_15 C4_15 1.539(13) . ?
C1_15 C3_15 1.540(13) . ?
C1_15 C2_15 1.541(13) . ?
C2_15 F3_15 1.318(14) . ?
C2_15 F1_15 1.319(14) . ?
C2_15 F2_15 1.322(14) . ?
C3_15 F5_15 1.325(14) . ?
C3_15 F4_15 1.331(14) . ?
C3_15 F6_15 1.332(14) . ?
C4_15 F8_15 1.312(14) . ?
C4_15 F9_15 1.326(14) . ?
C4_15 F7_15 1.335(14) . ?
O1_16 C1_16 1.367(11) . ?
C1_16 C3_16 1.533(12) . ?
C1_16 C2_16 1.544(12) . ?
C1_16 C4_16 1.549(12) . ?
C2_16 F3_16 1.319(12) . ?
C2_16 F1_16 1.327(10) . ?
C2_16 F2_16 1.352(11) . ?
C3_16 F5_16 1.316(10) . ?
C3_16 F4_16 1.332(11) . ?
C3_16 F6_16 1.350(9) . ?
C4_16 F7_16 1.311(12) . ?
C4_16 F8_16 1.334(9) . ?
C4_16 F9_16 1.334(11) . ?
O1_17 C1_17 1.361(11) . ?
C1_17 C3_17 1.539(12) . ?
C1_17 C4_17 1.539(12) . ?
C1_17 C2_17 1.540(12) . ?
C2_17 F3_17 1.298(12) . ?
C2_17 F2_17 1.329(10) . ?
C2_17 F1_17 1.336(11) . ?
C3_17 F5_17 1.316(11) . ?
C3_17 F4_17 1.343(11) . ?
C3_17 F6_17 1.343(9) . ?
C4_17 F9_17 1.321(12) . ?
C4_17 F8_17 1.323(9) . ?
C4_17 F7_17 1.325(11) . ?
O1_18 C1_18 1.364(12) . ?
C1_18 C3_18 1.526(12) . ?
C1_18 C2_18 1.538(13) . ?
C1_18 C4_18 1.539(13) . ?
C2_18 F3_18 1.283(12) . ?
C2_18 F2_18 1.295(12) . ?
C2_18 F1_18 1.302(13) . ?
C3_18 F5_18 1.334(11) . ?
C3_18 F4_18 1.335(12) . ?
C3_18 F6_18 1.336(11) . ?
C4_18 F9_18 1.308(12) . ?
C4_18 F8_18 1.321(11) . ?
C4_18 F7_18 1.323(11) . ?
O1_20 C1_20 1.362(11) . ?
C1_20 C2_20 1.540(12) . ?
C1_20 C4_20 1.541(12) . ?
C1_20 C3_20 1.544(12) . ?
C2_20 F3_20 1.322(10) . ?
C2_20 F1_20 1.327(10) . ?
C2_20 F2_20 1.345(10) . ?
C3_20 F5_20 1.316(9) . ?
C3_20 F4_20 1.339(10) . ?
C3_20 F6_20 1.339(12) . ?
C4_20 F7_20 1.305(9) . ?
C4_20 F8_20 1.321(10) . ?
C4_20 F9_20 1.331(10) . ?
O1_21 C1_21 1.365(12) . ?
C1_21 C2_21 1.540(12) . ?
C1_21 C4_21 1.541(12) . ?
C1_21 C3_21 1.553(12) . ?
C2_21 F2_21 1.307(12) . ?
C2_21 F3_21 1.322(13) . ?
C2_21 F1_21 1.338(13) . ?
C3_21 F5_21 1.285(11) . ?
C3_21 F4_21 1.315(12) . ?
C3_21 F6_21 1.329(10) . ?
C4_21 F8_21 1.311(10) . ?
C4_21 F7_21 1.324(12) . ?
C4_21 F9_21 1.331(12) . ?
O1_22 C1_22 1.357(8) . ?
C1_22 C3_22 1.550(9) . ?
C1_22 C4_22 1.553(9) . ?
C1_22 C2_22 1.561(8) . ?
C2_22 F1_22 1.319(9) . ?
C2_22 F2_22 1.342(7) . ?
C2_22 F3_22 1.343(7) . ?
C3_22 F5_22 1.329(8) . ?
C3_22 F4_22 1.334(8) . ?
C3_22 F6_22 1.343(9) . ?
C4_22 F9_22 1.302(7) . ?
C4_22 F8_22 1.325(7) . ?
C4_22 F7_22 1.339(7) . ?
O1_23 C1_23 1.360(10) . ?
C1_23 C3_23 1.538(11) . ?
C1_23 C4_23 1.545(11) . ?
C1_23 C2_23 1.548(11) . ?
C2_23 F3_23 1.321(10) . ?
C2_23 F1_23 1.335(11) . ?
C2_23 F2_23 1.337(10) . ?
C3_23 F5_23 1.312(10) . ?
C3_23 F6_23 1.332(11) . ?
C3_23 F4_23 1.342(11) . ?
C4_23 F9_23 1.311(10) . ?
C4_23 F8_23 1.326(9) . ?
C4_23 F7_23 1.341(10) . ?
O1_24 C1_24 1.374(12) . ?
C1_24 C4_24 1.540(13) . ?
C1_24 C2_24 1.544(13) . ?
C1_24 C3_24 1.560(13) . ?
C2_24 F2_24 1.329(14) . ?
C2_24 F3_24 1.346(13) . ?
C2_24 F1_24 1.354(13) . ?
C3_24 F5_24 1.292(13) . ?
C3_24 F4_24 1.307(13) . ?
C3_24 F6_24 1.312(13) . ?
C4_24 F8_24 1.307(13) . ?
C4_24 F7_24 1.308(13) . ?
C4_24 F9_24 1.336(13) . ?
O1_19 C1_19 1.372(12) . ?
C1_19 C2_19 1.537(13) . ?
C1_19 C4_19 1.541(13) . ?
C1_19 C3_19 1.543(13) . ?
C2_19 F3_19 1.312(12) . ?
C2_19 F1_19 1.312(13) . ?
C2_19 F2_19 1.318(12) . ?
C3_19 F5_19 1.319(11) . ?
C3_19 F4_19 1.321(12) . ?
C3_19 F6_19 1.337(11) . ?
C4_19 F8_19 1.297(11) . ?
C4_19 F9_19 1.315(12) . ?
C4_19 F7_19 1.324(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_1 W1 C6 144.56(10) . . ?
O1_18 W1 C6 145.8(2) . . ?
O1_1 W1 C5 145.41(10) . . ?
O1_18 W1 C5 141.4(3) . . ?
C6 W1 C5 68.26(11) . . ?
O1_1 W1 C2 75.96(10) . . ?
O1_18 W1 C2 91.6(2) . . ?
C6 W1 C2 116.75(11) . . ?
C5 W1 C2 76.87(10) . . ?
O1_1 W1 C4 90.78(10) . . ?
O1_18 W1 C4 74.9(2) . . ?
C6 W1 C4 75.61(10) . . ?
C5 W1 C4 114.38(10) . . ?
C2 W1 C4 166.51(10) . . ?
O1_1 W1 C3 91.33(10) . . ?
O1_18 W1 C3 73.0(3) . . ?
C6 W1 C3 116.16(11) . . ?
C5 W1 C3 73.26(11) . . ?
C2 W1 C3 100.87(10) . . ?
C4 W1 C3 76.61(10) . . ?
O1_1 W1 C1 75.10(11) . . ?
O1_18 W1 C1 93.0(3) . . ?
C6 W1 C1 75.31(11) . . ?
C5 W1 C1 119.92(11) . . ?
C2 W1 C1 79.25(10) . . ?
C4 W1 C1 99.97(10) . . ?
C3 W1 C1 166.05(11) . . ?
O1 C1 W1 175.3(3) . . ?
Al1 F1 Al1 180.0 . 2_665 ?
O1_8 Al1 O1_7 123.2(4) . . ?
O1_8 Al1 O1_6 99.4(3) . . ?
O1_7 Al1 O1_6 111.7(2) . . ?
O1_23 Al1 O1_21 111.5(5) . . ?
O1_23 Al1 O1_22 101.9(4) . . ?
O1_21 Al1 O1_22 133.2(4) . . ?
O1_8 Al1 F1 108.0(3) . . ?
O1_7 Al1 F1 109.25(18) . . ?
O1_6 Al1 F1 103.34(18) . . ?
O1_24 Al1 F1 97.6(8) . . ?
O1_23 Al1 F1 107.0(3) . . ?
O1_21 Al1 F1 101.3(4) . . ?
O1_22 Al1 F1 99.1(2) . . ?
O2 C2 W1 174.4(2) . . ?
Al2 F2 Al2 180.00(4) . 2_666 ?
O1_4 Al2 O1_5 111.52(9) . . ?
O1_4 Al2 O1_17 116.1(6) . . ?
O1_5 Al2 O1_17 111.6(6) . . ?
O1_4 Al2 O1_3 118.7(3) . . ?
O1_5 Al2 O1_3 111.2(3) . . ?
O1_4 Al2 F2 106.78(7) . . ?
O1_5 Al2 F2 107.59(7) . . ?
O1_17 Al2 F2 102.3(5) . . ?
O1_3 Al2 F2 99.8(2) . . ?
O1_2 W2 C11 145.61(10) . . ?
O1_19 W2 C11 143.2(3) . . ?
O1_2 W2 C12 145.48(10) . . ?
O1_19 W2 C12 144.8(3) . . ?
C11 W2 C12 67.75(11) . . ?
O1_2 W2 C7 90.21(10) . . ?
O1_19 W2 C7 75.2(3) . . ?
C11 W2 C7 114.43(11) . . ?
C12 W2 C7 74.53(10) . . ?
O1_2 W2 C10 87.17(10) . . ?
O1_19 W2 C10 71.9(3) . . ?
C11 W2 C10 75.20(11) . . ?
C12 W2 C10 118.89(11) . . ?
C7 W2 C10 79.18(10) . . ?
O1_2 W2 C8 78.47(10) . . ?
O1_19 W2 C8 94.3(3) . . ?
C11 W2 C8 116.32(11) . . ?
C12 W2 C8 74.90(11) . . ?
C7 W2 C8 102.09(10) . . ?
C10 W2 C8 165.58(10) . . ?
O1_2 W2 C9 76.42(10) . . ?
O1_19 W2 C9 91.5(3) . . ?
C11 W2 C9 77.39(11) . . ?
C12 W2 C9 117.35(10) . . ?
C7 W2 C9 166.58(10) . . ?
C10 W2 C9 98.76(10) . . ?
C8 W2 C9 76.62(10) . . ?
O1_13 Al4 O1_14 112.77(10) . . ?
O1_13 Al4 O1_12 114.00(11) . . ?
O1_14 Al4 O1_12 115.34(11) . . ?
O1_13 Al4 F4 104.87(7) . . ?
O1_14 Al4 F4 107.66(8) . . ?
O1_12 Al4 F4 100.64(8) . . ?
O4 C4 W1 177.4(2) . . ?
Al4 F4 Al4 180.00(2) 2_575 . ?
O1_10 Al3 O1_11 118.2(2) . . ?
O1_20 Al3 O1_11 112.8(6) . . ?
O1_15 Al3 O1_11 114.2(13) . . ?
O1_10 Al3 O1_9 113.2(4) . . ?
O1_11 Al3 O1_9 111.7(4) . . ?
O1_15 Al3 O1_16 109.0(15) . . ?
O1_11 Al3 O1_16 119.3(6) . . ?
O1_10 Al3 F3 105.6(2) . . ?
O1_20 Al3 F3 113.0(6) . . ?
O1_15 Al3 F3 107.5(16) . . ?
O1_11 Al3 F3 99.66(7) . . ?
O1_9 Al3 F3 106.7(4) . . ?
O1_16 Al3 F3 105.9(6) . . ?
O3 C3 W1 177.5(2) . . ?
Al3 F3 Al3 180.0 2_756 . ?
O6 C6 W1 177.4(2) . . ?
O5 C5 W1 176.8(3) . . ?
O12 C12 W2 177.8(3) . . ?
O11 C11 W2 178.3(3) . . ?
O10 C10 W2 176.3(2) . . ?
O9 C9 W2 174.8(3) . . ?
O8 C8 W2 176.2(2) . . ?
O7 C7 W2 179.4(2) . . ?
C1_1 O1_1 W1 154.0(3) . . ?
O1_1 C1_1 C2_1 109.7(4) . . ?
O1_1 C1_1 C4_1 111.4(4) . . ?
C2_1 C1_1 C4_1 111.2(4) . . ?
O1_1 C1_1 C3_1 105.8(3) . . ?
C2_1 C1_1 C3_1 109.4(4) . . ?
C4_1 C1_1 C3_1 109.3(4) . . ?
F2_1 C2_1 F1_1 105.3(5) . . ?
F2_1 C2_1 F3_1 108.2(5) . . ?
F1_1 C2_1 F3_1 106.8(6) . . ?
F2_1 C2_1 C1_1 114.3(5) . . ?
F1_1 C2_1 C1_1 111.2(5) . . ?
F3_1 C2_1 C1_1 110.7(5) . . ?
F4_1 C3_1 F5_1 106.1(5) . . ?
F4_1 C3_1 F6_1 110.6(4) . . ?
F5_1 C3_1 F6_1 107.0(4) . . ?
F4_1 C3_1 C1_1 110.2(4) . . ?
F5_1 C3_1 C1_1 110.9(4) . . ?
F6_1 C3_1 C1_1 111.8(4) . . ?
F7_1 C4_1 F9_1 106.7(4) . . ?
F7_1 C4_1 F8_1 109.8(4) . . ?
F9_1 C4_1 F8_1 106.9(4) . . ?
F7_1 C4_1 C1_1 110.4(4) . . ?
F9_1 C4_1 C1_1 110.1(4) . . ?
F8_1 C4_1 C1_1 112.8(4) . . ?
C1_2 O1_2 W2 153.5(2) . . ?
O1_2 C1_2 C3_2 114.0(3) . . ?
O1_2 C1_2 C4_2 108.6(4) . . ?
C3_2 C1_2 C4_2 110.2(4) . . ?
O1_2 C1_2 C2_2 105.4(3) . . ?
C3_2 C1_2 C2_2 106.9(3) . . ?
C4_2 C1_2 C2_2 111.6(4) . . ?
F2_2 C2_2 F3_2 109.3(4) . . ?
F2_2 C2_2 F1_2 109.2(5) . . ?
F3_2 C2_2 F1_2 105.8(4) . . ?
F2_2 C2_2 C1_2 113.9(4) . . ?
F3_2 C2_2 C1_2 108.3(4) . . ?
F1_2 C2_2 C1_2 110.0(4) . . ?
F6_2 C3_2 F5_2 108.9(3) . . ?
F6_2 C3_2 F4_2 106.2(3) . . ?
F5_2 C3_2 F4_2 103.9(3) . . ?
F6_2 C3_2 C1_2 114.3(3) . . ?
F5_2 C3_2 C1_2 112.3(3) . . ?
F4_2 C3_2 C1_2 110.5(3) . . ?
F7_2 C4_2 F9_2 109.8(6) . . ?
F7_2 C4_2 F8_2 110.3(5) . . ?
F9_2 C4_2 F8_2 104.2(4) . . ?
F7_2 C4_2 C1_2 110.9(5) . . ?
F9_2 C4_2 C1_2 110.8(4) . . ?
F8_2 C4_2 C1_2 110.6(5) . . ?
C1_3 O1_3 Al2 143.1(6) . . ?
O1_3 C1_3 C3_3 108.0(5) . . ?
O1_3 C1_3 C2_3 111.9(5) . . ?
C3_3 C1_3 C2_3 108.6(5) . . ?
O1_3 C1_3 C4_3 110.5(6) . . ?
C3_3 C1_3 C4_3 109.6(5) . . ?
C2_3 C1_3 C4_3 108.3(5) . . ?
F3_3 C2_3 F1_3 107.2(5) . . ?
F3_3 C2_3 F2_3 108.5(5) . . ?
F1_3 C2_3 F2_3 106.5(5) . . ?
F3_3 C2_3 C1_3 109.2(5) . . ?
F1_3 C2_3 C1_3 111.8(5) . . ?
F2_3 C2_3 C1_3 113.4(4) . . ?
F5_3 C3_3 F4_3 107.6(6) . . ?
F5_3 C3_3 F6_3 105.9(6) . . ?
F4_3 C3_3 F6_3 107.7(7) . . ?
F5_3 C3_3 C1_3 111.1(5) . . ?
F4_3 C3_3 C1_3 110.5(6) . . ?
F6_3 C3_3 C1_3 113.7(6) . . ?
F9_3 C4_3 F7_3 107.4(7) . . ?
F9_3 C4_3 F8_3 108.6(8) . . ?
F7_3 C4_3 F8_3 108.3(5) . . ?
F9_3 C4_3 C1_3 110.2(7) . . ?
F7_3 C4_3 C1_3 110.9(5) . . ?
F8_3 C4_3 C1_3 111.2(5) . . ?
C1_4 O1_4 Al2 150.46(16) . . ?
O1_4 C1_4 C3_4 109.3(2) . . ?
O1_4 C1_4 C2_4 110.8(2) . . ?
C3_4 C1_4 C2_4 108.8(2) . . ?
O1_4 C1_4 C4_4 108.07(19) . . ?
C3_4 C1_4 C4_4 110.1(2) . . ?
C2_4 C1_4 C4_4 109.8(2) . . ?
F1_4 C2_4 F3_4 107.5(2) . . ?
F1_4 C2_4 F2_4 107.9(2) . . ?
F3_4 C2_4 F2_4 107.8(2) . . ?
F1_4 C2_4 C1_4 111.4(2) . . ?
F3_4 C2_4 C1_4 109.8(2) . . ?
F2_4 C2_4 C1_4 112.2(2) . . ?
F4_4 C3_4 F5_4 108.1(2) . . ?
F4_4 C3_4 F6_4 107.0(2) . . ?
F5_4 C3_4 F6_4 107.2(2) . . ?
F4_4 C3_4 C1_4 111.7(2) . . ?
F5_4 C3_4 C1_4 110.6(2) . . ?
F6_4 C3_4 C1_4 111.9(2) . . ?
F9_4 C4_4 F7_4 108.1(2) . . ?
F9_4 C4_4 F8_4 108.4(2) . . ?
F7_4 C4_4 F8_4 107.4(2) . . ?
F9_4 C4_4 C1_4 110.9(2) . . ?
F7_4 C4_4 C1_4 110.6(2) . . ?
F8_4 C4_4 C1_4 111.2(2) . . ?
C1_5 O1_5 Al2 146.88(16) . . ?
O1_5 C1_5 C4_5 107.18(19) . . ?
O1_5 C1_5 C2_5 110.57(19) . . ?
C4_5 C1_5 C2_5 110.2(2) . . ?
O1_5 C1_5 C3_5 110.8(2) . . ?
C4_5 C1_5 C3_5 109.56(19) . . ?
C2_5 C1_5 C3_5 108.5(2) . . ?
F2_5 C2_5 F3_5 108.1(2) . . ?
F2_5 C2_5 F1_5 107.3(2) . . ?
F3_5 C2_5 F1_5 107.1(2) . . ?
F2_5 C2_5 C1_5 113.0(2) . . ?
F3_5 C2_5 C1_5 110.05(19) . . ?
F1_5 C2_5 C1_5 111.1(2) . . ?
F6_5 C3_5 F4_5 107.8(2) . . ?
F6_5 C3_5 F5_5 107.8(2) . . ?
F4_5 C3_5 F5_5 107.2(2) . . ?
F6_5 C3_5 C1_5 112.5(2) . . ?
F4_5 C3_5 C1_5 110.4(2) . . ?
F5_5 C3_5 C1_5 110.9(2) . . ?
F7_5 C4_5 F8_5 108.0(2) . . ?
F7_5 C4_5 F9_5 107.4(2) . . ?
F8_5 C4_5 F9_5 107.9(2) . . ?
F7_5 C4_5 C1_5 110.5(2) . . ?
F8_5 C4_5 C1_5 112.1(2) . . ?
F9_5 C4_5 C1_5 110.74(19) . . ?
C1_6 O1_6 Al1 147.4(4) . . ?
O1_6 C1_6 C4_6 112.6(5) . . ?
O1_6 C1_6 C3_6 110.3(5) . . ?
C4_6 C1_6 C3_6 107.9(5) . . ?
O1_6 C1_6 C2_6 107.0(4) . . ?
C4_6 C1_6 C2_6 111.3(5) . . ?
C3_6 C1_6 C2_6 107.6(5) . . ?
F2_6 C2_6 F3_6 105.8(5) . . ?
F2_6 C2_6 F1_6 108.4(5) . . ?
F3_6 C2_6 F1_6 108.9(5) . . ?
F2_6 C2_6 C1_6 114.7(4) . . ?
F3_6 C2_6 C1_6 110.1(5) . . ?
F1_6 C2_6 C1_6 108.9(5) . . ?
F4_6 C3_6 F5_6 107.1(6) . . ?
F4_6 C3_6 F6_6 107.9(5) . . ?
F5_6 C3_6 F6_6 108.5(6) . . ?
F4_6 C3_6 C1_6 109.6(5) . . ?
F5_6 C3_6 C1_6 111.0(6) . . ?
F6_6 C3_6 C1_6 112.6(6) . . ?
F7_6 C4_6 F9_6 108.6(7) . . ?
F7_6 C4_6 F8_6 106.6(7) . . ?
F9_6 C4_6 F8_6 107.5(7) . . ?
F7_6 C4_6 C1_6 111.4(6) . . ?
F9_6 C4_6 C1_6 111.5(8) . . ?
F8_6 C4_6 C1_6 111.1(7) . . ?
C1_7 O1_7 Al1 148.0(5) . . ?
O1_7 C1_7 C2_7 110.7(6) . . ?
O1_7 C1_7 C4_7 110.2(6) . . ?
C2_7 C1_7 C4_7 109.5(6) . . ?
O1_7 C1_7 C3_7 108.1(6) . . ?
C2_7 C1_7 C3_7 109.0(7) . . ?
C4_7 C1_7 C3_7 109.4(6) . . ?
F3_7 C2_7 F2_7 108.7(6) . . ?
F3_7 C2_7 F1_7 109.2(8) . . ?
F2_7 C2_7 F1_7 107.9(6) . . ?
F3_7 C2_7 C1_7 109.8(6) . . ?
F2_7 C2_7 C1_7 112.4(7) . . ?
F1_7 C2_7 C1_7 108.9(9) . . ?
F5_7 C3_7 F6_7 109.6(8) . . ?
F5_7 C3_7 F4_7 107.1(8) . . ?
F6_7 C3_7 F4_7 107.1(9) . . ?
F5_7 C3_7 C1_7 111.3(7) . . ?
F6_7 C3_7 C1_7 112.6(9) . . ?
F4_7 C3_7 C1_7 109.0(11) . . ?
F8_7 C4_7 F9_7 107.7(6) . . ?
F8_7 C4_7 F7_7 107.4(5) . . ?
F9_7 C4_7 F7_7 107.2(6) . . ?
F8_7 C4_7 C1_7 112.4(6) . . ?
F9_7 C4_7 C1_7 110.0(5) . . ?
F7_7 C4_7 C1_7 111.8(6) . . ?
C1_8 O1_8 Al1 153.6(8) . . ?
O1_8 C1_8 C4_8 110.0(8) . . ?
O1_8 C1_8 C2_8 108.9(8) . . ?
C4_8 C1_8 C2_8 110.6(9) . . ?
O1_8 C1_8 C3_8 110.0(8) . . ?
C4_8 C1_8 C3_8 109.4(9) . . ?
C2_8 C1_8 C3_8 107.9(9) . . ?
F2_8 C2_8 F1_8 108.6(9) . . ?
F2_8 C2_8 F3_8 110.6(9) . . ?
F1_8 C2_8 F3_8 107.6(11) . . ?
F2_8 C2_8 C1_8 111.3(10) . . ?
F1_8 C2_8 C1_8 108.7(12) . . ?
F3_8 C2_8 C1_8 110.0(8) . . ?
F5_8 C3_8 F6_8 109.2(13) . . ?
F5_8 C3_8 F4_8 106.3(9) . . ?
F6_8 C3_8 F4_8 109.0(12) . . ?
F5_8 C3_8 C1_8 110.3(12) . . ?
F6_8 C3_8 C1_8 112.0(14) . . ?
F4_8 C3_8 C1_8 110.0(11) . . ?
F9_8 C4_8 F8_8 107.8(8) . . ?
F9_8 C4_8 F7_8 108.3(8) . . ?
F8_8 C4_8 F7_8 105.9(7) . . ?
F9_8 C4_8 C1_8 110.5(8) . . ?
F8_8 C4_8 C1_8 113.1(8) . . ?
F7_8 C4_8 C1_8 111.0(8) . . ?
C1_9 O1_9 Al3 146.7(7) . . ?
O1_9 C1_9 C4_9 107.0(6) . . ?
O1_9 C1_9 C2_9 112.2(6) . . ?
C4_9 C1_9 C2_9 108.9(5) . . ?
O1_9 C1_9 C3_9 111.5(6) . . ?
C4_9 C1_9 C3_9 109.4(5) . . ?
C2_9 C1_9 C3_9 107.7(5) . . ?
F3_9 C2_9 F1_9 106.6(5) . . ?
F3_9 C2_9 F2_9 108.1(6) . . ?
F1_9 C2_9 F2_9 105.2(6) . . ?
F3_9 C2_9 C1_9 110.6(6) . . ?
F1_9 C2_9 C1_9 112.2(6) . . ?
F2_9 C2_9 C1_9 113.7(6) . . ?
F5_9 C3_9 F4_9 107.3(6) . . ?
F5_9 C3_9 F6_9 107.2(7) . . ?
F4_9 C3_9 F6_9 108.9(8) . . ?
F5_9 C3_9 C1_9 110.8(5) . . ?
F4_9 C3_9 C1_9 109.2(7) . . ?
F6_9 C3_9 C1_9 113.2(8) . . ?
F8_9 C4_9 F7_9 106.3(5) . . ?
F8_9 C4_9 F9_9 110.1(7) . . ?
F7_9 C4_9 F9_9 107.7(5) . . ?
F8_9 C4_9 C1_9 111.6(8) . . ?
F7_9 C4_9 C1_9 110.4(6) . . ?
F9_9 C4_9 C1_9 110.6(5) . . ?
C1_10 O1_10 Al3 156.2(5) . . ?
O1_10 C1_10 C3_10 108.9(4) . . ?
O1_10 C1_10 C4_10 110.4(5) . . ?
C3_10 C1_10 C4_10 109.4(4) . . ?
O1_10 C1_10 C2_10 109.3(4) . . ?
C3_10 C1_10 C2_10 109.1(4) . . ?
C4_10 C1_10 C2_10 109.7(4) . . ?
F1_10 C2_10 F3_10 108.4(4) . . ?
F1_10 C2_10 F2_10 108.3(3) . . ?
F3_10 C2_10 F2_10 107.9(4) . . ?
F1_10 C2_10 C1_10 111.3(3) . . ?
F3_10 C2_10 C1_10 109.3(4) . . ?
F2_10 C2_10 C1_10 111.5(3) . . ?
F5_10 C3_10 F4_10 107.3(4) . . ?
F5_10 C3_10 F6_10 108.0(4) . . ?
F4_10 C3_10 F6_10 107.3(5) . . ?
F5_10 C3_10 C1_10 111.5(4) . . ?
F4_10 C3_10 C1_10 110.1(5) . . ?
F6_10 C3_10 C1_10 112.4(3) . . ?
F7_10 C4_10 F8_10 107.1(4) . . ?
F7_10 C4_10 F9_10 108.4(4) . . ?
F8_10 C4_10 F9_10 108.4(6) . . ?
F7_10 C4_10 C1_10 110.4(3) . . ?
F8_10 C4_10 C1_10 112.1(5) . . ?
F9_10 C4_10 C1_10 110.4(5) . . ?
C1_11 O1_11 Al3 143.40(17) . . ?
O1_11 C1_11 C4_11 109.2(2) . . ?
O1_11 C1_11 C3_11 111.1(2) . . ?
C4_11 C1_11 C3_11 108.8(2) . . ?
O1_11 C1_11 C2_11 108.3(2) . . ?
C4_11 C1_11 C2_11 109.9(2) . . ?
C3_11 C1_11 C2_11 109.5(2) . . ?
F3_11 C2_11 F2_11 108.0(3) . . ?
F3_11 C2_11 F1_11 107.8(3) . . ?
F2_11 C2_11 F1_11 108.3(3) . . ?
F3_11 C2_11 C1_11 110.6(2) . . ?
F2_11 C2_11 C1_11 112.0(2) . . ?
F1_11 C2_11 C1_11 110.0(2) . . ?
F6_11 C3_11 F4_11 107.6(2) . . ?
F6_11 C3_11 F5_11 108.2(2) . . ?
F4_11 C3_11 F5_11 106.5(2) . . ?
F6_11 C3_11 C1_11 113.1(2) . . ?
F4_11 C3_11 C1_11 109.4(2) . . ?
F5_11 C3_11 C1_11 111.7(2) . . ?
F9_11 C4_11 F7_11 107.9(3) . . ?
F9_11 C4_11 F8_11 107.9(2) . . ?
F7_11 C4_11 F8_11 107.9(2) . . ?
F9_11 C4_11 C1_11 110.6(2) . . ?
F7_11 C4_11 C1_11 110.0(2) . . ?
F8_11 C4_11 C1_11 112.4(2) . . ?
C1_12 O1_12 Al4 148.18(18) . . ?
O1_12 C1_12 C3_12 109.8(2) . . ?
O1_12 C1_12 C2_12 111.43(19) . . ?
C3_12 C1_12 C2_12 109.9(2) . . ?
O1_12 C1_12 C4_12 107.3(2) . . ?
C3_12 C1_12 C4_12 109.4(2) . . ?
C2_12 C1_12 C4_12 109.0(2) . . ?
F2_12 C2_12 F1_12 107.6(2) . . ?
F2_12 C2_12 F3_12 108.4(2) . . ?
F1_12 C2_12 F3_12 106.5(2) . . ?
F2_12 C2_12 C1_12 112.7(2) . . ?
F1_12 C2_12 C1_12 111.6(2) . . ?
F3_12 C2_12 C1_12 109.7(2) . . ?
F4_12 C3_12 F6_12 106.5(2) . . ?
F4_12 C3_12 F5_12 107.6(2) . . ?
F6_12 C3_12 F5_12 107.2(2) . . ?
F4_12 C3_12 C1_12 111.2(2) . . ?
F6_12 C3_12 C1_12 113.8(2) . . ?
F5_12 C3_12 C1_12 110.3(2) . . ?
F9_12 C4_12 F7_12 107.6(2) . . ?
F9_12 C4_12 F8_12 107.9(2) . . ?
F7_12 C4_12 F8_12 107.9(2) . . ?
F9_12 C4_12 C1_12 111.2(2) . . ?
F7_12 C4_12 C1_12 110.5(2) . . ?
F8_12 C4_12 C1_12 111.7(2) . . ?
C1_13 O1_13 Al4 151.49(17) . . ?
O1_13 C1_13 C3_13 111.1(2) . . ?
O1_13 C1_13 C2_13 109.7(2) . . ?
C3_13 C1_13 C2_13 109.7(2) . . ?
O1_13 C1_13 C4_13 107.3(2) . . ?
C3_13 C1_13 C4_13 110.0(2) . . ?
C2_13 C1_13 C4_13 108.9(2) . . ?
F2_13 C2_13 F1_13 108.0(2) . . ?
F2_13 C2_13 F3_13 107.3(2) . . ?
F1_13 C2_13 F3_13 107.3(2) . . ?
F2_13 C2_13 C1_13 112.7(2) . . ?
F1_13 C2_13 C1_13 111.1(2) . . ?
F3_13 C2_13 C1_13 110.3(2) . . ?
F6_13 C3_13 F4_13 108.3(3) . . ?
F6_13 C3_13 F5_13 107.6(3) . . ?
F4_13 C3_13 F5_13 107.4(3) . . ?
F6_13 C3_13 C1_13 112.6(3) . . ?
F4_13 C3_13 C1_13 110.1(2) . . ?
F5_13 C3_13 C1_13 110.8(2) . . ?
F7_13 C4_13 F9_13 107.5(2) . . ?
F7_13 C4_13 F8_13 108.1(2) . . ?
F9_13 C4_13 F8_13 107.8(2) . . ?
F7_13 C4_13 C1_13 110.9(2) . . ?
F9_13 C4_13 C1_13 110.9(2) . . ?
F8_13 C4_13 C1_13 111.5(2) . . ?
C1_14 O1_14 Al4 151.87(18) . . ?
O1_14 C1_14 C2_14 111.5(2) . . ?
O1_14 C1_14 C3_14 109.3(2) . . ?
C2_14 C1_14 C3_14 109.1(2) . . ?
O1_14 C1_14 C4_14 108.1(2) . . ?
C2_14 C1_14 C4_14 109.7(2) . . ?
C3_14 C1_14 C4_14 109.2(2) . . ?
F2_14 C2_14 F3_14 109.1(2) . . ?
F2_14 C2_14 F1_14 108.1(2) . . ?
F3_14 C2_14 F1_14 106.9(2) . . ?
F2_14 C2_14 C1_14 112.8(2) . . ?
F3_14 C2_14 C1_14 109.5(2) . . ?
F1_14 C2_14 C1_14 110.3(2) . . ?
F5_14 C3_14 F6_14 108.2(2) . . ?
F5_14 C3_14 F4_14 106.9(2) . . ?
F6_14 C3_14 F4_14 106.8(2) . . ?
F5_14 C3_14 C1_14 111.5(2) . . ?
F6_14 C3_14 C1_14 112.4(2) . . ?
F4_14 C3_14 C1_14 110.8(2) . . ?
F8_14 C4_14 F9_14 108.0(3) . . ?
F8_14 C4_14 F7_14 108.0(2) . . ?
F9_14 C4_14 F7_14 107.1(3) . . ?
F8_14 C4_14 C1_14 112.6(2) . . ?
F9_14 C4_14 C1_14 110.5(2) . . ?
F7_14 C4_14 C1_14 110.5(2) . . ?
C1_15 O1_15 Al3 156(2) . . ?
O1_15 C1_15 C4_15 106.7(13) . . ?
O1_15 C1_15 C3_15 109.5(12) . . ?
C4_15 C1_15 C3_15 111.2(14) . . ?
O1_15 C1_15 C2_15 108.3(11) . . ?
C4_15 C1_15 C2_15 111.9(14) . . ?
C3_15 C1_15 C2_15 109.2(15) . . ?
F3_15 C2_15 F1_15 109(2) . . ?
F3_15 C2_15 F2_15 108(2) . . ?
F1_15 C2_15 F2_15 107.8(14) . . ?
F3_15 C2_15 C1_15 111.9(15) . . ?
F1_15 C2_15 C1_15 111(3) . . ?
F2_15 C2_15 C1_15 108(3) . . ?
F5_15 C3_15 F4_15 106.2(14) . . ?
F5_15 C3_15 F6_15 107(2) . . ?
F4_15 C3_15 F6_15 108(2) . . ?
F5_15 C3_15 C1_15 108(3) . . ?
F4_15 C3_15 C1_15 118(3) . . ?
F6_15 C3_15 C1_15 109(3) . . ?
F8_15 C4_15 F9_15 108(2) . . ?
F8_15 C4_15 F7_15 105.2(13) . . ?
F9_15 C4_15 F7_15 109(2) . . ?
F8_15 C4_15 C1_15 111.8(15) . . ?
F9_15 C4_15 C1_15 114(3) . . ?
F7_15 C4_15 C1_15 108(2) . . ?
C1_16 O1_16 Al3 150.7(13) . . ?
O1_16 C1_16 C3_16 110.2(11) . . ?
O1_16 C1_16 C2_16 110.3(10) . . ?
C3_16 C1_16 C2_16 109.9(9) . . ?
O1_16 C1_16 C4_16 105.1(10) . . ?
C3_16 C1_16 C4_16 110.5(9) . . ?
C2_16 C1_16 C4_16 110.7(9) . . ?
F3_16 C2_16 F1_16 111.5(11) . . ?
F3_16 C2_16 F2_16 107.1(14) . . ?
F1_16 C2_16 F2_16 105.5(9) . . ?
F3_16 C2_16 C1_16 108.9(10) . . ?
F1_16 C2_16 C1_16 111.4(9) . . ?
F2_16 C2_16 C1_16 112.3(13) . . ?
F5_16 C3_16 F4_16 106.9(9) . . ?
F5_16 C3_16 F6_16 107.9(9) . . ?
F4_16 C3_16 F6_16 106.0(13) . . ?
F5_16 C3_16 C1_16 112.7(8) . . ?
F4_16 C3_16 C1_16 111.3(13) . . ?
F6_16 C3_16 C1_16 111.6(8) . . ?
F7_16 C4_16 F8_16 105.9(10) . . ?
F7_16 C4_16 F9_16 109.1(14) . . ?
F8_16 C4_16 F9_16 105.9(10) . . ?
F7_16 C4_16 C1_16 113.7(12) . . ?
F8_16 C4_16 C1_16 110.6(8) . . ?
F9_16 C4_16 C1_16 111.3(10) . . ?
C1_17 O1_17 Al2 148.3(11) . . ?
O1_17 C1_17 C3_17 109.4(10) . . ?
O1_17 C1_17 C4_17 109.0(11) . . ?
C3_17 C1_17 C4_17 109.9(9) . . ?
O1_17 C1_17 C2_17 109.0(9) . . ?
C3_17 C1_17 C2_17 109.1(9) . . ?
C4_17 C1_17 C2_17 110.4(9) . . ?
F3_17 C2_17 F2_17 110.1(12) . . ?
F3_17 C2_17 F1_17 108.3(10) . . ?
F2_17 C2_17 F1_17 106.9(9) . . ?
F3_17 C2_17 C1_17 113.7(10) . . ?
F2_17 C2_17 C1_17 108.1(11) . . ?
F1_17 C2_17 C1_17 109.5(10) . . ?
F5_17 C3_17 F4_17 105.5(9) . . ?
F5_17 C3_17 F6_17 109.2(11) . . ?
F4_17 C3_17 F6_17 104.5(12) . . ?
F5_17 C3_17 C1_17 112.6(10) . . ?
F4_17 C3_17 C1_17 113.0(11) . . ?
F6_17 C3_17 C1_17 111.7(9) . . ?
F9_17 C4_17 F8_17 107.9(13) . . ?
F9_17 C4_17 F7_17 106.1(13) . . ?
F8_17 C4_17 F7_17 106.2(9) . . ?
F9_17 C4_17 C1_17 113.3(13) . . ?
F8_17 C4_17 C1_17 112.5(8) . . ?
F7_17 C4_17 C1_17 110.4(10) . . ?
C1_18 O1_18 W1 153.6(8) . . ?
O1_18 C1_18 C3_18 110.9(10) . . ?
O1_18 C1_18 C2_18 108.6(10) . . ?
C3_18 C1_18 C2_18 111.1(12) . . ?
O1_18 C1_18 C4_18 106.3(10) . . ?
C3_18 C1_18 C4_18 109.8(10) . . ?
C2_18 C1_18 C4_18 110.0(11) . . ?
F3_18 C2_18 F2_18 108.6(12) . . ?
F3_18 C2_18 F1_18 105.1(14) . . ?
F2_18 C2_18 F1_18 110.2(12) . . ?
F3_18 C2_18 C1_18 111.1(11) . . ?
F2_18 C2_18 C1_18 113.8(15) . . ?
F1_18 C2_18 C1_18 107.7(15) . . ?
F5_18 C3_18 F4_18 105.0(10) . . ?
F5_18 C3_18 F6_18 107.6(12) . . ?
F4_18 C3_18 F6_18 103.8(12) . . ?
F5_18 C3_18 C1_18 111.9(10) . . ?
F4_18 C3_18 C1_18 115.0(12) . . ?
F6_18 C3_18 C1_18 112.9(11) . . ?
F9_18 C4_18 F8_18 105.5(11) . . ?
F9_18 C4_18 F7_18 108.6(11) . . ?
F8_18 C4_18 F7_18 106.9(10) . . ?
F9_18 C4_18 C1_18 113.2(11) . . ?
F8_18 C4_18 C1_18 112.0(10) . . ?
F7_18 C4_18 C1_18 110.3(11) . . ?
C1_20 O1_20 Al3 152.2(12) . . ?
O1_20 C1_20 C2_20 109.2(9) . . ?
O1_20 C1_20 C4_20 108.3(10) . . ?
C2_20 C1_20 C4_20 110.8(9) . . ?
O1_20 C1_20 C3_20 110.0(10) . . ?
C2_20 C1_20 C3_20 109.8(9) . . ?
C4_20 C1_20 C3_20 108.8(9) . . ?
F3_20 C2_20 F1_20 108.5(8) . . ?
F3_20 C2_20 F2_20 107.0(11) . . ?
F1_20 C2_20 F2_20 104.5(8) . . ?
F3_20 C2_20 C1_20 110.7(8) . . ?
F1_20 C2_20 C1_20 110.9(8) . . ?
F2_20 C2_20 C1_20 114.8(10) . . ?
F5_20 C3_20 F4_20 107.8(8) . . ?
F5_20 C3_20 F6_20 106.5(14) . . ?
F4_20 C3_20 F6_20 106.3(14) . . ?
F5_20 C3_20 C1_20 112.9(8) . . ?
F4_20 C3_20 C1_20 110.1(9) . . ?
F6_20 C3_20 C1_20 112.9(17) . . ?
F7_20 C4_20 F8_20 105.9(9) . . ?
F7_20 C4_20 F9_20 108.9(8) . . ?
F8_20 C4_20 F9_20 108.7(12) . . ?
F7_20 C4_20 C1_20 112.9(8) . . ?
F8_20 C4_20 C1_20 110.9(11) . . ?
F9_20 C4_20 C1_20 109.4(9) . . ?
C1_21 O1_21 Al1 150.2(10) . . ?
O1_21 C1_21 C2_21 108.6(10) . . ?
O1_21 C1_21 C4_21 108.8(10) . . ?
C2_21 C1_21 C4_21 106.0(11) . . ?
O1_21 C1_21 C3_21 108.7(10) . . ?
C2_21 C1_21 C3_21 112.4(12) . . ?
C4_21 C1_21 C3_21 112.2(11) . . ?
F2_21 C2_21 F3_21 112.1(15) . . ?
F2_21 C2_21 F1_21 108.2(12) . . ?
F3_21 C2_21 F1_21 101.5(17) . . ?
F2_21 C2_21 C1_21 114.1(15) . . ?
F3_21 C2_21 C1_21 113.4(12) . . ?
F1_21 C2_21 C1_21 106.4(19) . . ?
F5_21 C3_21 F4_21 112.1(11) . . ?
F5_21 C3_21 F6_21 109.9(10) . . ?
F4_21 C3_21 F6_21 107.2(11) . . ?
F5_21 C3_21 C1_21 111.3(9) . . ?
F4_21 C3_21 C1_21 108.0(13) . . ?
F6_21 C3_21 C1_21 108.2(10) . . ?
F8_21 C4_21 F7_21 106.8(10) . . ?
F8_21 C4_21 F9_21 103.6(11) . . ?
F7_21 C4_21 F9_21 105.0(12) . . ?
F8_21 C4_21 C1_21 112.6(10) . . ?
F7_21 C4_21 C1_21 114.9(12) . . ?
F9_21 C4_21 C1_21 112.9(10) . . ?
C1_22 O1_22 Al1 151.6(6) . . ?
O1_22 C1_22 C3_22 111.3(7) . . ?
O1_22 C1_22 C4_22 108.1(6) . . ?
C3_22 C1_22 C4_22 110.1(6) . . ?
O1_22 C1_22 C2_22 108.8(6) . . ?
C3_22 C1_22 C2_22 109.2(7) . . ?
C4_22 C1_22 C2_22 109.4(6) . . ?
F1_22 C2_22 F2_22 107.7(7) . . ?
F1_22 C2_22 F3_22 105.9(7) . . ?
F2_22 C2_22 F3_22 106.8(6) . . ?
F1_22 C2_22 C1_22 113.0(8) . . ?
F2_22 C2_22 C1_22 112.6(6) . . ?
F3_22 C2_22 C1_22 110.4(6) . . ?
F5_22 C3_22 F4_22 106.8(7) . . ?
F5_22 C3_22 F6_22 108.1(10) . . ?
F4_22 C3_22 F6_22 105.8(8) . . ?
F5_22 C3_22 C1_22 112.5(9) . . ?
F4_22 C3_22 C1_22 110.4(8) . . ?
F6_22 C3_22 C1_22 112.9(11) . . ?
F9_22 C4_22 F8_22 107.3(5) . . ?
F9_22 C4_22 F7_22 109.7(6) . . ?
F8_22 C4_22 F7_22 107.8(5) . . ?
F9_22 C4_22 C1_22 111.1(6) . . ?
F8_22 C4_22 C1_22 111.7(5) . . ?
F7_22 C4_22 C1_22 109.1(6) . . ?
C1_23 O1_23 Al1 152.9(8) . . ?
O1_23 C1_23 C3_23 109.7(9) . . ?
O1_23 C1_23 C4_23 108.2(9) . . ?
C3_23 C1_23 C4_23 111.1(9) . . ?
O1_23 C1_23 C2_23 110.0(9) . . ?
C3_23 C1_23 C2_23 108.9(10) . . ?
C4_23 C1_23 C2_23 109.0(9) . . ?
F3_23 C2_23 F1_23 104.6(13) . . ?
F3_23 C2_23 F2_23 107.8(9) . . ?
F1_23 C2_23 F2_23 106.6(10) . . ?
F3_23 C2_23 C1_23 111.1(9) . . ?
F1_23 C2_23 C1_23 112.6(15) . . ?
F2_23 C2_23 C1_23 113.5(10) . . ?
F5_23 C3_23 F6_23 108.2(11) . . ?
F5_23 C3_23 F4_23 107.3(10) . . ?
F6_23 C3_23 F4_23 105.7(14) . . ?
F5_23 C3_23 C1_23 112.1(10) . . ?
F6_23 C3_23 C1_23 111.2(13) . . ?
F4_23 C3_23 C1_23 112.1(15) . . ?
F9_23 C4_23 F8_23 108.6(8) . . ?
F9_23 C4_23 F7_23 107.4(9) . . ?
F8_23 C4_23 F7_23 106.5(7) . . ?
F9_23 C4_23 C1_23 111.4(8) . . ?
F8_23 C4_23 C1_23 112.4(8) . . ?
F7_23 C4_23 C1_23 110.3(9) . . ?
C1_24 O1_24 Al1 142.9(15) . . ?
O1_24 C1_24 C4_24 109.4(13) . . ?
O1_24 C1_24 C2_24 107.1(11) . . ?
C4_24 C1_24 C2_24 106.5(12) . . ?
O1_24 C1_24 C3_24 105.6(10) . . ?
C4_24 C1_24 C3_24 113.3(12) . . ?
C2_24 C1_24 C3_24 114.7(13) . . ?
F2_24 C2_24 F3_24 106(2) . . ?
F2_24 C2_24 F1_24 104.9(14) . . ?
F3_24 C2_24 F1_24 101.7(14) . . ?
F2_24 C2_24 C1_24 120(3) . . ?
F3_24 C2_24 C1_24 111.3(13) . . ?
F1_24 C2_24 C1_24 111.9(15) . . ?
F5_24 C3_24 F4_24 109.7(14) . . ?
F5_24 C3_24 F6_24 112.0(19) . . ?
F4_24 C3_24 F6_24 109.5(17) . . ?
F5_24 C3_24 C1_24 113(2) . . ?
F4_24 C3_24 C1_24 107.3(16) . . ?
F6_24 C3_24 C1_24 105.3(13) . . ?
F8_24 C4_24 F7_24 105.9(12) . . ?
F8_24 C4_24 F9_24 100.3(14) . . ?
F7_24 C4_24 F9_24 105.4(16) . . ?
F8_24 C4_24 C1_24 109.8(13) . . ?
F7_24 C4_24 C1_24 117.6(16) . . ?
F9_24 C4_24 C1_24 116.1(14) . . ?
C1_19 O1_19 W2 152.9(8) . . ?
O1_19 C1_19 C2_19 108.9(10) . . ?
O1_19 C1_19 C4_19 108.1(10) . . ?
C2_19 C1_19 C4_19 111.0(11) . . ?
O1_19 C1_19 C3_19 109.4(10) . . ?
C2_19 C1_19 C3_19 109.1(11) . . ?
C4_19 C1_19 C3_19 110.3(11) . . ?
F3_19 C2_19 F1_19 104.9(12) . . ?
F3_19 C2_19 F2_19 106.2(12) . . ?
F1_19 C2_19 F2_19 110.8(12) . . ?
F3_19 C2_19 C1_19 112.5(10) . . ?
F1_19 C2_19 C1_19 106.8(13) . . ?
F2_19 C2_19 C1_19 115.1(12) . . ?
F5_19 C3_19 F4_19 106.9(10) . . ?
F5_19 C3_19 F6_19 109.7(11) . . ?
F4_19 C3_19 F6_19 105.4(12) . . ?
F5_19 C3_19 C1_19 112.3(9) . . ?
F4_19 C3_19 C1_19 109.1(13) . . ?
F6_19 C3_19 C1_19 113.0(11) . . ?
F8_19 C4_19 F9_19 108.3(12) . . ?
F8_19 C4_19 F7_19 107.3(10) . . ?
F9_19 C4_19 F7_19 109.5(13) . . ?
F8_19 C4_19 C1_19 112.8(10) . . ?
F9_19 C4_19 C1_19 109.2(11) . . ?
F7_19 C4_19 C1_19 109.7(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
W1 O1_1 C1_1 C2_1 -78.7(7) . . . . ?
W1 O1_1 C1_1 C4_1 44.9(8) . . . . ?
W1 O1_1 C1_1 C3_1 163.5(4) . . . . ?
O1_1 C1_1 C2_1 F2_1 -172.1(5) . . . . ?
C4_1 C1_1 C2_1 F2_1 64.2(6) . . . . ?
C3_1 C1_1 C2_1 F2_1 -56.6(6) . . . . ?
O1_1 C1_1 C2_1 F1_1 68.8(6) . . . . ?
C4_1 C1_1 C2_1 F1_1 -54.8(6) . . . . ?
C3_1 C1_1 C2_1 F1_1 -175.6(5) . . . . ?
O1_1 C1_1 C2_1 F3_1 -49.7(6) . . . . ?
C4_1 C1_1 C2_1 F3_1 -173.3(5) . . . . ?
C3_1 C1_1 C2_1 F3_1 65.9(6) . . . . ?
O1_1 C1_1 C3_1 F4_1 -53.5(5) . . . . ?
C2_1 C1_1 C3_1 F4_1 -171.5(5) . . . . ?
C4_1 C1_1 C3_1 F4_1 66.5(5) . . . . ?
O1_1 C1_1 C3_1 F5_1 63.8(5) . . . . ?
C2_1 C1_1 C3_1 F5_1 -54.2(5) . . . . ?
C4_1 C1_1 C3_1 F5_1 -176.2(4) . . . . ?
O1_1 C1_1 C3_1 F6_1 -176.9(4) . . . . ?
C2_1 C1_1 C3_1 F6_1 65.1(5) . . . . ?
C4_1 C1_1 C3_1 F6_1 -56.9(5) . . . . ?
O1_1 C1_1 C4_1 F7_1 57.1(5) . . . . ?
C2_1 C1_1 C4_1 F7_1 179.7(4) . . . . ?
C3_1 C1_1 C4_1 F7_1 -59.4(5) . . . . ?
O1_1 C1_1 C4_1 F9_1 -60.4(5) . . . . ?
C2_1 C1_1 C4_1 F9_1 62.3(5) . . . . ?
C3_1 C1_1 C4_1 F9_1 -176.9(4) . . . . ?
O1_1 C1_1 C4_1 F8_1 -179.7(4) . . . . ?
C2_1 C1_1 C4_1 F8_1 -57.0(5) . . . . ?
C3_1 C1_1 C4_1 F8_1 63.8(5) . . . . ?
W2 O1_2 C1_2 C3_2 -23.6(8) . . . . ?
W2 O1_2 C1_2 C4_2 99.8(6) . . . . ?
W2 O1_2 C1_2 C2_2 -140.5(5) . . . . ?
O1_2 C1_2 C2_2 F2_2 170.8(4) . . . . ?
C3_2 C1_2 C2_2 F2_2 49.1(5) . . . . ?
C4_2 C1_2 C2_2 F2_2 -71.5(6) . . . . ?
O1_2 C1_2 C2_2 F3_2 -67.4(4) . . . . ?
C3_2 C1_2 C2_2 F3_2 170.9(3) . . . . ?
C4_2 C1_2 C2_2 F3_2 50.3(5) . . . . ?
O1_2 C1_2 C2_2 F1_2 47.8(5) . . . . ?
C3_2 C1_2 C2_2 F1_2 -73.9(5) . . . . ?
C4_2 C1_2 C2_2 F1_2 165.5(4) . . . . ?
O1_2 C1_2 C3_2 F6_2 172.9(4) . . . . ?
C4_2 C1_2 C3_2 F6_2 50.5(5) . . . . ?
C2_2 C1_2 C3_2 F6_2 -71.0(5) . . . . ?
O1_2 C1_2 C3_2 F5_2 -62.4(5) . . . . ?
C4_2 C1_2 C3_2 F5_2 175.2(4) . . . . ?
C2_2 C1_2 C3_2 F5_2 53.7(4) . . . . ?
O1_2 C1_2 C3_2 F4_2 53.1(5) . . . . ?
C4_2 C1_2 C3_2 F4_2 -69.3(5) . . . . ?
C2_2 C1_2 C3_2 F4_2 169.2(3) . . . . ?
O1_2 C1_2 C4_2 F7_2 -75.0(6) . . . . ?
C3_2 C1_2 C4_2 F7_2 50.6(6) . . . . ?
C2_2 C1_2 C4_2 F7_2 169.2(5) . . . . ?
O1_2 C1_2 C4_2 F9_2 47.3(6) . . . . ?
C3_2 C1_2 C4_2 F9_2 172.8(4) . . . . ?
C2_2 C1_2 C4_2 F9_2 -68.5(6) . . . . ?
O1_2 C1_2 C4_2 F8_2 162.3(4) . . . . ?
C3_2 C1_2 C4_2 F8_2 -72.1(5) . . . . ?
C2_2 C1_2 C4_2 F8_2 46.5(6) . . . . ?
O1_4 Al2 O1_3 C1_3 75.4(11) . . . . ?
O1_5 Al2 O1_3 C1_3 -55.9(11) . . . . ?
F2 Al2 O1_3 C1_3 -169.2(10) . . . . ?
Al2 O1_3 C1_3 C3_3 -128.8(10) . . . . ?
Al2 O1_3 C1_3 C2_3 -9.3(13) . . . . ?
Al2 O1_3 C1_3 C4_3 111.4(10) . . . . ?
O1_3 C1_3 C2_3 F3_3 -39.4(7) . . . . ?
C3_3 C1_3 C2_3 F3_3 79.7(6) . . . . ?
C4_3 C1_3 C2_3 F3_3 -161.3(5) . . . . ?
O1_3 C1_3 C2_3 F1_3 79.1(7) . . . . ?
C3_3 C1_3 C2_3 F1_3 -161.8(5) . . . . ?
C4_3 C1_3 C2_3 F1_3 -42.9(7) . . . . ?
O1_3 C1_3 C2_3 F2_3 -160.5(6) . . . . ?
C3_3 C1_3 C2_3 F2_3 -41.4(6) . . . . ?
C4_3 C1_3 C2_3 F2_3 77.6(6) . . . . ?
O1_3 C1_3 C3_3 F5_3 76.5(7) . . . . ?
C2_3 C1_3 C3_3 F5_3 -45.0(7) . . . . ?
C4_3 C1_3 C3_3 F5_3 -163.1(6) . . . . ?
O1_3 C1_3 C3_3 F4_3 -42.9(8) . . . . ?
C2_3 C1_3 C3_3 F4_3 -164.4(6) . . . . ?
C4_3 C1_3 C3_3 F4_3 77.5(7) . . . . ?
O1_3 C1_3 C3_3 F6_3 -164.1(6) . . . . ?
C2_3 C1_3 C3_3 F6_3 74.3(7) . . . . ?
C4_3 C1_3 C3_3 F6_3 -43.7(7) . . . . ?
O1_3 C1_3 C4_3 F9_3 -45.6(8) . . . . ?
C3_3 C1_3 C4_3 F9_3 -164.5(7) . . . . ?
C2_3 C1_3 C4_3 F9_3 77.2(8) . . . . ?
O1_3 C1_3 C4_3 F7_3 73.3(7) . . . . ?
C3_3 C1_3 C4_3 F7_3 -45.6(7) . . . . ?
C2_3 C1_3 C4_3 F7_3 -163.9(5) . . . . ?
O1_3 C1_3 C4_3 F8_3 -166.1(6) . . . . ?
C3_3 C1_3 C4_3 F8_3 75.0(6) . . . . ?
C2_3 C1_3 C4_3 F8_3 -43.3(6) . . . . ?
O1_5 Al2 O1_4 C1_4 -162.0(3) . . . . ?
O1_17 Al2 O1_4 C1_4 68.6(6) . . . . ?
O1_3 Al2 O1_4 C1_4 66.8(4) . . . . ?
F2 Al2 O1_4 C1_4 -44.8(3) . . . . ?
Al2 O1_4 C1_4 C3_4 74.1(4) . . . . ?
Al2 O1_4 C1_4 C2_4 -45.9(4) . . . . ?
Al2 O1_4 C1_4 C4_4 -166.1(3) . . . . ?
O1_4 C1_4 C2_4 F1_4 -76.7(3) . . . . ?
C3_4 C1_4 C2_4 F1_4 163.1(2) . . . . ?
C4_4 C1_4 C2_4 F1_4 42.5(3) . . . . ?
O1_4 C1_4 C2_4 F3_4 42.3(3) . . . . ?
C3_4 C1_4 C2_4 F3_4 -77.9(3) . . . . ?
C4_4 C1_4 C2_4 F3_4 161.6(2) . . . . ?
O1_4 C1_4 C2_4 F2_4 162.2(2) . . . . ?
C3_4 C1_4 C2_4 F2_4 42.0(3) . . . . ?
C4_4 C1_4 C2_4 F2_4 -78.5(3) . . . . ?
O1_4 C1_4 C3_4 F4_4 43.8(3) . . . . ?
C2_4 C1_4 C3_4 F4_4 164.9(2) . . . . ?
C4_4 C1_4 C3_4 F4_4 -74.8(3) . . . . ?
O1_4 C1_4 C3_4 F5_4 -76.7(3) . . . . ?
C2_4 C1_4 C3_4 F5_4 44.4(3) . . . . ?
C4_4 C1_4 C3_4 F5_4 164.7(2) . . . . ?
O1_4 C1_4 C3_4 F6_4 163.8(2) . . . . ?
C2_4 C1_4 C3_4 F6_4 -75.1(3) . . . . ?
C4_4 C1_4 C3_4 F6_4 45.2(3) . . . . ?
O1_4 C1_4 C4_4 F9_4 44.4(3) . . . . ?
C3_4 C1_4 C4_4 F9_4 163.7(2) . . . . ?
C2_4 C1_4 C4_4 F9_4 -76.5(3) . . . . ?
O1_4 C1_4 C4_4 F7_4 -75.6(3) . . . . ?
C3_4 C1_4 C4_4 F7_4 43.8(3) . . . . ?
C2_4 C1_4 C4_4 F7_4 163.5(2) . . . . ?
O1_4 C1_4 C4_4 F8_4 165.2(2) . . . . ?
C3_4 C1_4 C4_4 F8_4 -75.5(3) . . . . ?
C2_4 C1_4 C4_4 F8_4 44.3(3) . . . . ?
O1_4 Al2 O1_5 C1_5 16.8(3) . . . . ?
O1_17 Al2 O1_5 C1_5 148.5(6) . . . . ?
O1_3 Al2 O1_5 C1_5 151.7(4) . . . . ?
F2 Al2 O1_5 C1_5 -100.0(3) . . . . ?
Al2 O1_5 C1_5 C4_5 -178.1(2) . . . . ?
Al2 O1_5 C1_5 C2_5 61.8(4) . . . . ?
Al2 O1_5 C1_5 C3_5 -58.6(4) . . . . ?
O1_5 C1_5 C2_5 F2_5 -161.8(2) . . . . ?
C4_5 C1_5 C2_5 F2_5 79.9(3) . . . . ?
C3_5 C1_5 C2_5 F2_5 -40.0(3) . . . . ?
O1_5 C1_5 C2_5 F3_5 -40.8(3) . . . . ?
C4_5 C1_5 C2_5 F3_5 -159.1(2) . . . . ?
C3_5 C1_5 C2_5 F3_5 80.9(2) . . . . ?
O1_5 C1_5 C2_5 F1_5 77.6(2) . . . . ?
C4_5 C1_5 C2_5 F1_5 -40.7(3) . . . . ?
C3_5 C1_5 C2_5 F1_5 -160.64(19) . . . . ?
O1_5 C1_5 C3_5 F6_5 -161.5(2) . . . . ?
C4_5 C1_5 C3_5 F6_5 -43.5(3) . . . . ?
C2_5 C1_5 C3_5 F6_5 76.9(2) . . . . ?
O1_5 C1_5 C3_5 F4_5 -41.0(3) . . . . ?
C4_5 C1_5 C3_5 F4_5 77.0(2) . . . . ?
C2_5 C1_5 C3_5 F4_5 -162.61(19) . . . . ?
O1_5 C1_5 C3_5 F5_5 77.6(3) . . . . ?
C4_5 C1_5 C3_5 F5_5 -164.3(2) . . . . ?
C2_5 C1_5 C3_5 F5_5 -44.0(3) . . . . ?
O1_5 C1_5 C4_5 F7_5 71.5(2) . . . . ?
C2_5 C1_5 C4_5 F7_5 -168.1(2) . . . . ?
C3_5 C1_5 C4_5 F7_5 -48.8(3) . . . . ?
O1_5 C1_5 C4_5 F8_5 -167.9(2) . . . . ?
C2_5 C1_5 C4_5 F8_5 -47.6(3) . . . . ?
C3_5 C1_5 C4_5 F8_5 71.7(3) . . . . ?
O1_5 C1_5 C4_5 F9_5 -47.3(3) . . . . ?
C2_5 C1_5 C4_5 F9_5 73.0(3) . . . . ?
C3_5 C1_5 C4_5 F9_5 -167.7(2) . . . . ?
O1_8 Al1 O1_6 C1_6 117.6(8) . . . . ?
O1_7 Al1 O1_6 C1_6 -13.9(9) . . . . ?
F1 Al1 O1_6 C1_6 -131.2(8) . . . . ?
Al1 O1_6 C1_6 C4_6 -29.2(10) . . . . ?
Al1 O1_6 C1_6 C3_6 91.4(8) . . . . ?
Al1 O1_6 C1_6 C2_6 -151.8(7) . . . . ?
O1_6 C1_6 C2_6 F2_6 -163.3(5) . . . . ?
C4_6 C1_6 C2_6 F2_6 73.3(7) . . . . ?
C3_6 C1_6 C2_6 F2_6 -44.7(7) . . . . ?
O1_6 C1_6 C2_6 F3_6 -44.2(6) . . . . ?
C4_6 C1_6 C2_6 F3_6 -167.6(5) . . . . ?
C3_6 C1_6 C2_6 F3_6 74.4(6) . . . . ?
O1_6 C1_6 C2_6 F1_6 75.2(6) . . . . ?
C4_6 C1_6 C2_6 F1_6 -48.2(7) . . . . ?
C3_6 C1_6 C2_6 F1_6 -166.3(5) . . . . ?
O1_6 C1_6 C3_6 F4_6 -49.8(6) . . . . ?
C4_6 C1_6 C3_6 F4_6 73.5(6) . . . . ?
C2_6 C1_6 C3_6 F4_6 -166.2(5) . . . . ?
O1_6 C1_6 C3_6 F5_6 68.3(7) . . . . ?
C4_6 C1_6 C3_6 F5_6 -168.4(6) . . . . ?
C2_6 C1_6 C3_6 F5_6 -48.2(7) . . . . ?
O1_6 C1_6 C3_6 F6_6 -169.9(5) . . . . ?
C4_6 C1_6 C3_6 F6_6 -46.6(7) . . . . ?
C2_6 C1_6 C3_6 F6_6 73.7(6) . . . . ?
O1_6 C1_6 C4_6 F7_6 82.4(7) . . . . ?
C3_6 C1_6 C4_6 F7_6 -39.5(7) . . . . ?
C2_6 C1_6 C4_6 F7_6 -157.4(6) . . . . ?
O1_6 C1_6 C4_6 F9_6 -39.1(8) . . . . ?
C3_6 C1_6 C4_6 F9_6 -161.0(6) . . . . ?
C2_6 C1_6 C4_6 F9_6 81.1(7) . . . . ?
O1_6 C1_6 C4_6 F8_6 -159.0(7) . . . . ?
C3_6 C1_6 C4_6 F8_6 79.1(8) . . . . ?
C2_6 C1_6 C4_6 F8_6 -38.8(8) . . . . ?
O1_8 Al1 O1_7 C1_7 96.4(11) . . . . ?
O1_6 Al1 O1_7 C1_7 -145.6(10) . . . . ?
F1 Al1 O1_7 C1_7 -31.9(11) . . . . ?
Al1 O1_7 C1_7 C2_7 68.7(12) . . . . ?
Al1 O1_7 C1_7 C4_7 -52.5(13) . . . . ?
Al1 O1_7 C1_7 C3_7 -172.0(9) . . . . ?
O1_7 C1_7 C2_7 F3_7 42.4(9) . . . . ?
C4_7 C1_7 C2_7 F3_7 164.0(7) . . . . ?
C3_7 C1_7 C2_7 F3_7 -76.3(8) . . . . ?
O1_7 C1_7 C2_7 F2_7 163.5(6) . . . . ?
C4_7 C1_7 C2_7 F2_7 -74.9(8) . . . . ?
C3_7 C1_7 C2_7 F2_7 44.8(9) . . . . ?
O1_7 C1_7 C2_7 F1_7 -77.1(8) . . . . ?
C4_7 C1_7 C2_7 F1_7 44.5(8) . . . . ?
C3_7 C1_7 C2_7 F1_7 164.2(7) . . . . ?
O1_7 C1_7 C3_7 F5_7 -72.0(9) . . . . ?
C2_7 C1_7 C3_7 F5_7 48.3(9) . . . . ?
C4_7 C1_7 C3_7 F5_7 168.0(7) . . . . ?
O1_7 C1_7 C3_7 F6_7 164.5(9) . . . . ?
C2_7 C1_7 C3_7 F6_7 -75.1(10) . . . . ?
C4_7 C1_7 C3_7 F6_7 44.6(10) . . . . ?
O1_7 C1_7 C3_7 F4_7 45.8(10) . . . . ?
C2_7 C1_7 C3_7 F4_7 166.2(8) . . . . ?
C4_7 C1_7 C3_7 F4_7 -74.1(9) . . . . ?
O1_7 C1_7 C4_7 F8_7 162.0(6) . . . . ?
C2_7 C1_7 C4_7 F8_7 40.1(8) . . . . ?
C3_7 C1_7 C4_7 F8_7 -79.3(8) . . . . ?
O1_7 C1_7 C4_7 F9_7 42.0(8) . . . . ?
C2_7 C1_7 C4_7 F9_7 -79.9(7) . . . . ?
C3_7 C1_7 C4_7 F9_7 160.6(6) . . . . ?
O1_7 C1_7 C4_7 F7_7 -77.1(7) . . . . ?
C2_7 C1_7 C4_7 F7_7 161.0(6) . . . . ?
C3_7 C1_7 C4_7 F7_7 41.5(8) . . . . ?
O1_7 Al1 O1_8 C1_8 -19.1(19) . . . . ?
O1_6 Al1 O1_8 C1_8 -142.9(17) . . . . ?
F1 Al1 O1_8 C1_8 109.7(17) . . . . ?
Al1 O1_8 C1_8 C4_8 -55(2) . . . . ?
Al1 O1_8 C1_8 C2_8 -176.8(16) . . . . ?
Al1 O1_8 C1_8 C3_8 65(2) . . . . ?
O1_8 C1_8 C2_8 F2_8 -163.3(9) . . . . ?
C4_8 C1_8 C2_8 F2_8 75.7(12) . . . . ?
C3_8 C1_8 C2_8 F2_8 -43.9(12) . . . . ?
O1_8 C1_8 C2_8 F1_8 77.2(12) . . . . ?
C4_8 C1_8 C2_8 F1_8 -43.8(12) . . . . ?
C3_8 C1_8 C2_8 F1_8 -163.5(10) . . . . ?
O1_8 C1_8 C2_8 F3_8 -40.4(12) . . . . ?
C4_8 C1_8 C2_8 F3_8 -161.4(9) . . . . ?
C3_8 C1_8 C2_8 F3_8 79.0(11) . . . . ?
O1_8 C1_8 C3_8 F5_8 70.9(12) . . . . ?
C4_8 C1_8 C3_8 F5_8 -168.3(10) . . . . ?
C2_8 C1_8 C3_8 F5_8 -47.8(12) . . . . ?
O1_8 C1_8 C3_8 F6_8 -167.3(13) . . . . ?
C4_8 C1_8 C3_8 F6_8 -46.5(14) . . . . ?
C2_8 C1_8 C3_8 F6_8 73.9(14) . . . . ?
O1_8 C1_8 C3_8 F4_8 -46.0(13) . . . . ?
C4_8 C1_8 C3_8 F4_8 74.8(12) . . . . ?
C2_8 C1_8 C3_8 F4_8 -164.7(10) . . . . ?
O1_8 C1_8 C4_8 F9_8 -41.0(11) . . . . ?
C2_8 C1_8 C4_8 F9_8 79.4(11) . . . . ?
C3_8 C1_8 C4_8 F9_8 -161.8(9) . . . . ?
O1_8 C1_8 C4_8 F8_8 -161.9(8) . . . . ?
C2_8 C1_8 C4_8 F8_8 -41.5(12) . . . . ?
C3_8 C1_8 C4_8 F8_8 77.2(11) . . . . ?
O1_8 C1_8 C4_8 F7_8 79.3(10) . . . . ?
C2_8 C1_8 C4_8 F7_8 -160.3(8) . . . . ?
C3_8 C1_8 C4_8 F7_8 -41.6(11) . . . . ?
O1_10 Al3 O1_9 C1_9 16.2(16) . . . . ?
O1_11 Al3 O1_9 C1_9 152.6(13) . . . . ?
F3 Al3 O1_9 C1_9 -99.5(15) . . . . ?
Al3 O1_9 C1_9 C4_9 167.4(13) . . . . ?
Al3 O1_9 C1_9 C2_9 -73.2(16) . . . . ?
Al3 O1_9 C1_9 C3_9 47.8(17) . . . . ?
O1_9 C1_9 C2_9 F3_9 45.6(8) . . . . ?
C4_9 C1_9 C2_9 F3_9 163.9(6) . . . . ?
C3_9 C1_9 C2_9 F3_9 -77.5(7) . . . . ?
O1_9 C1_9 C2_9 F1_9 -73.3(8) . . . . ?
C4_9 C1_9 C2_9 F1_9 45.0(7) . . . . ?
C3_9 C1_9 C2_9 F1_9 163.6(5) . . . . ?
O1_9 C1_9 C2_9 F2_9 167.5(7) . . . . ?
C4_9 C1_9 C2_9 F2_9 -74.3(8) . . . . ?
C3_9 C1_9 C2_9 F2_9 44.3(8) . . . . ?
O1_9 C1_9 C3_9 F5_9 -81.0(8) . . . . ?
C4_9 C1_9 C3_9 F5_9 160.8(6) . . . . ?
C2_9 C1_9 C3_9 F5_9 42.6(7) . . . . ?
O1_9 C1_9 C3_9 F4_9 37.0(9) . . . . ?
C4_9 C1_9 C3_9 F4_9 -81.1(7) . . . . ?
C2_9 C1_9 C3_9 F4_9 160.6(6) . . . . ?
O1_9 C1_9 C3_9 F6_9 158.5(9) . . . . ?
C4_9 C1_9 C3_9 F6_9 40.4(10) . . . . ?
C2_9 C1_9 C3_9 F6_9 -77.9(9) . . . . ?
O1_9 C1_9 C4_9 F8_9 165.0(7) . . . . ?
C2_9 C1_9 C4_9 F8_9 43.5(8) . . . . ?
C3_9 C1_9 C4_9 F8_9 -74.0(8) . . . . ?
O1_9 C1_9 C4_9 F7_9 -77.0(7) . . . . ?
C2_9 C1_9 C4_9 F7_9 161.5(6) . . . . ?
C3_9 C1_9 C4_9 F7_9 43.9(7) . . . . ?
O1_9 C1_9 C4_9 F9_9 42.0(8) . . . . ?
C2_9 C1_9 C4_9 F9_9 -79.5(7) . . . . ?
C3_9 C1_9 C4_9 F9_9 163.0(6) . . . . ?
O1_11 Al3 O1_10 C1_10 66.0(14) . . . . ?
O1_9 Al3 O1_10 C1_10 -160.7(13) . . . . ?
F3 Al3 O1_10 C1_10 -44.4(14) . . . . ?
Al3 O1_10 C1_10 C3_10 116.4(13) . . . . ?
Al3 O1_10 C1_10 C4_10 -3.7(15) . . . . ?
Al3 O1_10 C1_10 C2_10 -124.4(12) . . . . ?
O1_10 C1_10 C2_10 F1_10 79.7(5) . . . . ?
C3_10 C1_10 C2_10 F1_10 -161.2(4) . . . . ?
C4_10 C1_10 C2_10 F1_10 -41.4(5) . . . . ?
O1_10 C1_10 C2_10 F3_10 -40.0(5) . . . . ?
C3_10 C1_10 C2_10 F3_10 79.0(4) . . . . ?
C4_10 C1_10 C2_10 F3_10 -161.2(4) . . . . ?
O1_10 C1_10 C2_10 F2_10 -159.3(4) . . . . ?
C3_10 C1_10 C2_10 F2_10 -40.3(5) . . . . ?
C4_10 C1_10 C2_10 F2_10 79.6(4) . . . . ?
O1_10 C1_10 C3_10 F5_10 75.3(6) . . . . ?
C4_10 C1_10 C3_10 F5_10 -164.0(4) . . . . ?
C2_10 C1_10 C3_10 F5_10 -44.0(5) . . . . ?
O1_10 C1_10 C3_10 F4_10 -43.6(6) . . . . ?
C4_10 C1_10 C3_10 F4_10 77.1(5) . . . . ?
C2_10 C1_10 C3_10 F4_10 -162.9(5) . . . . ?
O1_10 C1_10 C3_10 F6_10 -163.2(4) . . . . ?
C4_10 C1_10 C3_10 F6_10 -42.5(5) . . . . ?
C2_10 C1_10 C3_10 F6_10 77.5(4) . . . . ?
O1_10 C1_10 C4_10 F7_10 76.1(5) . . . . ?
C3_10 C1_10 C4_10 F7_10 -43.7(5) . . . . ?
C2_10 C1_10 C4_10 F7_10 -163.4(4) . . . . ?
O1_10 C1_10 C4_10 F8_10 -164.6(5) . . . . ?
C3_10 C1_10 C4_10 F8_10 75.6(5) . . . . ?
C2_10 C1_10 C4_10 F8_10 -44.1(5) . . . . ?
O1_10 C1_10 C4_10 F9_10 -43.6(6) . . . . ?
C3_10 C1_10 C4_10 F9_10 -163.5(5) . . . . ?
C2_10 C1_10 C4_10 F9_10 76.9(5) . . . . ?
O1_10 Al3 O1_11 C1_11 71.5(4) . . . . ?
O1_20 Al3 O1_11 C1_11 -54.8(7) . . . . ?
O1_15 Al3 O1_11 C1_11 -60.6(18) . . . . ?
O1_9 Al3 O1_11 C1_11 -62.5(5) . . . . ?
O1_16 Al3 O1_11 C1_11 70.7(7) . . . . ?
F3 Al3 O1_11 C1_11 -174.9(3) . . . . ?
Al3 O1_11 C1_11 C4_11 -111.0(3) . . . . ?
Al3 O1_11 C1_11 C3_11 9.0(4) . . . . ?
Al3 O1_11 C1_11 C2_11 129.4(3) . . . . ?
O1_11 C1_11 C2_11 F3_11 -46.9(3) . . . . ?
C4_11 C1_11 C2_11 F3_11 -166.1(2) . . . . ?
C3_11 C1_11 C2_11 F3_11 74.5(3) . . . . ?
O1_11 C1_11 C2_11 F2_11 -167.4(3) . . . . ?
C4_11 C1_11 C2_11 F2_11 73.4(3) . . . . ?
C3_11 C1_11 C2_11 F2_11 -46.0(3) . . . . ?
O1_11 C1_11 C2_11 F1_11 72.0(3) . . . . ?
C4_11 C1_11 C2_11 F1_11 -47.1(3) . . . . ?
C3_11 C1_11 C2_11 F1_11 -166.6(2) . . . . ?
O1_11 C1_11 C3_11 F6_11 -160.1(2) . . . . ?
C4_11 C1_11 C3_11 F6_11 -39.9(3) . . . . ?
C2_11 C1_11 C3_11 F6_11 80.3(3) . . . . ?
O1_11 C1_11 C3_11 F4_11 -40.2(3) . . . . ?
C4_11 C1_11 C3_11 F4_11 80.1(3) . . . . ?
C2_11 C1_11 C3_11 F4_11 -159.8(2) . . . . ?
O1_11 C1_11 C3_11 F5_11 77.5(3) . . . . ?
C4_11 C1_11 C3_11 F5_11 -162.2(2) . . . . ?
C2_11 C1_11 C3_11 F5_11 -42.1(3) . . . . ?
O1_11 C1_11 C4_11 F9_11 -45.0(3) . . . . ?
C3_11 C1_11 C4_11 F9_11 -166.5(2) . . . . ?
C2_11 C1_11 C4_11 F9_11 73.6(3) . . . . ?
O1_11 C1_11 C4_11 F7_11 74.0(3) . . . . ?
C3_11 C1_11 C4_11 F7_11 -47.5(3) . . . . ?
C2_11 C1_11 C4_11 F7_11 -167.4(2) . . . . ?
O1_11 C1_11 C4_11 F8_11 -165.8(2) . . . . ?
C3_11 C1_11 C4_11 F8_11 72.8(3) . . . . ?
C2_11 C1_11 C4_11 F8_11 -47.1(3) . . . . ?
O1_13 Al4 O1_12 C1_12 -56.2(4) . . . . ?
O1_14 Al4 O1_12 C1_12 76.6(4) . . . . ?
F4 Al4 O1_12 C1_12 -167.9(3) . . . . ?
Al4 O1_12 C1_12 C3_12 87.5(4) . . . . ?
Al4 O1_12 C1_12 C2_12 -34.4(5) . . . . ?
Al4 O1_12 C1_12 C4_12 -153.6(3) . . . . ?
O1_12 C1_12 C2_12 F2_12 163.9(2) . . . . ?
C3_12 C1_12 C2_12 F2_12 42.0(3) . . . . ?
C4_12 C1_12 C2_12 F2_12 -77.9(3) . . . . ?
O1_12 C1_12 C2_12 F1_12 -74.9(3) . . . . ?
C3_12 C1_12 C2_12 F1_12 163.2(2) . . . . ?
C4_12 C1_12 C2_12 F1_12 43.4(3) . . . . ?
O1_12 C1_12 C2_12 F3_12 42.9(3) . . . . ?
C3_12 C1_12 C2_12 F3_12 -79.0(3) . . . . ?
C4_12 C1_12 C2_12 F3_12 161.2(2) . . . . ?
O1_12 C1_12 C3_12 F4_12 45.1(3) . . . . ?
C2_12 C1_12 C3_12 F4_12 168.0(2) . . . . ?
C4_12 C1_12 C3_12 F4_12 -72.4(3) . . . . ?
O1_12 C1_12 C3_12 F6_12 165.4(2) . . . . ?
C2_12 C1_12 C3_12 F6_12 -71.7(3) . . . . ?
C4_12 C1_12 C3_12 F6_12 47.8(3) . . . . ?
O1_12 C1_12 C3_12 F5_12 -74.2(3) . . . . ?
C2_12 C1_12 C3_12 F5_12 48.7(3) . . . . ?
C4_12 C1_12 C3_12 F5_12 168.3(2) . . . . ?
O1_12 C1_12 C4_12 F9_12 49.4(3) . . . . ?
C3_12 C1_12 C4_12 F9_12 168.4(2) . . . . ?
C2_12 C1_12 C4_12 F9_12 -71.5(3) . . . . ?
O1_12 C1_12 C4_12 F7_12 -70.1(3) . . . . ?
C3_12 C1_12 C4_12 F7_12 49.0(3) . . . . ?
C2_12 C1_12 C4_12 F7_12 169.1(2) . . . . ?
O1_12 C1_12 C4_12 F8_12 169.9(2) . . . . ?
C3_12 C1_12 C4_12 F8_12 -71.1(3) . . . . ?
C2_12 C1_12 C4_12 F8_12 49.0(3) . . . . ?
O1_14 Al4 O1_13 C1_13 -0.6(4) . . . . ?
O1_12 Al4 O1_13 C1_13 133.4(4) . . . . ?
F4 Al4 O1_13 C1_13 -117.5(4) . . . . ?
Al4 O1_13 C1_13 C3_13 61.6(4) . . . . ?
Al4 O1_13 C1_13 C2_13 -60.0(4) . . . . ?
Al4 O1_13 C1_13 C4_13 -178.1(3) . . . . ?
O1_13 C1_13 C2_13 F2_13 166.0(2) . . . . ?
C3_13 C1_13 C2_13 F2_13 43.6(3) . . . . ?
C4_13 C1_13 C2_13 F2_13 -76.9(3) . . . . ?
O1_13 C1_13 C2_13 F1_13 -72.7(3) . . . . ?
C3_13 C1_13 C2_13 F1_13 164.9(2) . . . . ?
C4_13 C1_13 C2_13 F1_13 44.4(3) . . . . ?
O1_13 C1_13 C2_13 F3_13 46.1(3) . . . . ?
C3_13 C1_13 C2_13 F3_13 -76.2(3) . . . . ?
C4_13 C1_13 C2_13 F3_13 163.2(2) . . . . ?
O1_13 C1_13 C3_13 F6_13 160.9(2) . . . . ?
C2_13 C1_13 C3_13 F6_13 -77.6(3) . . . . ?
C4_13 C1_13 C3_13 F6_13 42.3(3) . . . . ?
O1_13 C1_13 C3_13 F4_13 40.0(3) . . . . ?
C2_13 C1_13 C3_13 F4_13 161.5(2) . . . . ?
C4_13 C1_13 C3_13 F4_13 -78.6(3) . . . . ?
O1_13 C1_13 C3_13 F5_13 -78.6(3) . . . . ?
C2_13 C1_13 C3_13 F5_13 42.9(3) . . . . ?
C4_13 C1_13 C3_13 F5_13 162.7(2) . . . . ?
O1_13 C1_13 C4_13 F7_13 -77.6(3) . . . . ?
C3_13 C1_13 C4_13 F7_13 43.4(3) . . . . ?
C2_13 C1_13 C4_13 F7_13 163.8(2) . . . . ?
O1_13 C1_13 C4_13 F9_13 41.8(3) . . . . ?
C3_13 C1_13 C4_13 F9_13 162.8(2) . . . . ?
C2_13 C1_13 C4_13 F9_13 -76.8(3) . . . . ?
O1_13 C1_13 C4_13 F8_13 162.0(2) . . . . ?
C3_13 C1_13 C4_13 F8_13 -77.0(3) . . . . ?
C2_13 C1_13 C4_13 F8_13 43.3(3) . . . . ?
O1_13 Al4 O1_14 C1_14 -155.4(4) . . . . ?
O1_12 Al4 O1_14 C1_14 71.2(4) . . . . ?
F4 Al4 O1_14 C1_14 -40.3(4) . . . . ?
Al4 O1_14 C1_14 C2_14 -0.4(5) . . . . ?
Al4 O1_14 C1_14 C3_14 -121.1(4) . . . . ?
Al4 O1_14 C1_14 C4_14 120.2(4) . . . . ?
O1_14 C1_14 C2_14 F2_14 -164.3(2) . . . . ?
C3_14 C1_14 C2_14 F2_14 -43.5(3) . . . . ?
C4_14 C1_14 C2_14 F2_14 76.1(3) . . . . ?
O1_14 C1_14 C2_14 F3_14 -42.6(3) . . . . ?
C3_14 C1_14 C2_14 F3_14 78.2(3) . . . . ?
C4_14 C1_14 C2_14 F3_14 -162.2(2) . . . . ?
O1_14 C1_14 C2_14 F1_14 74.8(3) . . . . ?
C3_14 C1_14 C2_14 F1_14 -164.5(2) . . . . ?
C4_14 C1_14 C2_14 F1_14 -44.9(3) . . . . ?
O1_14 C1_14 C3_14 F5_14 77.2(3) . . . . ?
C2_14 C1_14 C3_14 F5_14 -44.9(3) . . . . ?
C4_14 C1_14 C3_14 F5_14 -164.9(2) . . . . ?
O1_14 C1_14 C3_14 F6_14 -161.2(2) . . . . ?
C2_14 C1_14 C3_14 F6_14 76.7(3) . . . . ?
C4_14 C1_14 C3_14 F6_14 -43.2(3) . . . . ?
O1_14 C1_14 C3_14 F4_14 -41.8(3) . . . . ?
C2_14 C1_14 C3_14 F4_14 -163.9(2) . . . . ?
C4_14 C1_14 C3_14 F4_14 76.2(3) . . . . ?
O1_14 C1_14 C4_14 F8_14 -165.8(2) . . . . ?
C2_14 C1_14 C4_14 F8_14 -44.0(3) . . . . ?
C3_14 C1_14 C4_14 F8_14 75.5(3) . . . . ?
O1_14 C1_14 C4_14 F9_14 -45.0(3) . . . . ?
C2_14 C1_14 C4_14 F9_14 76.8(3) . . . . ?
C3_14 C1_14 C4_14 F9_14 -163.7(2) . . . . ?
O1_14 C1_14 C4_14 F7_14 73.4(3) . . . . ?
C2_14 C1_14 C4_14 F7_14 -164.9(2) . . . . ?
C3_14 C1_14 C4_14 F7_14 -45.4(3) . . . . ?
O1_11 Al3 O1_15 C1_15 141(6) . . . . ?
O1_16 Al3 O1_15 C1_15 5(7) . . . . ?
F3 Al3 O1_15 C1_15 -109(7) . . . . ?
Al3 O1_15 C1_15 C4_15 57(7) . . . . ?
Al3 O1_15 C1_15 C3_15 -64(7) . . . . ?
Al3 O1_15 C1_15 C2_15 177(7) . . . . ?
O1_15 C1_15 C2_15 F3_15 50(2) . . . . ?
C4_15 C1_15 C2_15 F3_15 167(2) . . . . ?
C3_15 C1_15 C2_15 F3_15 -69(2) . . . . ?
O1_15 C1_15 C2_15 F1_15 -73(3) . . . . ?
C4_15 C1_15 C2_15 F1_15 45(3) . . . . ?
C3_15 C1_15 C2_15 F1_15 168(2) . . . . ?
O1_15 C1_15 C2_15 F2_15 169(2) . . . . ?
C4_15 C1_15 C2_15 F2_15 -74(3) . . . . ?
C3_15 C1_15 C2_15 F2_15 50(2) . . . . ?
O1_15 C1_15 C3_15 F5_15 -78(3) . . . . ?
C4_15 C1_15 C3_15 F5_15 165(2) . . . . ?
C2_15 C1_15 C3_15 F5_15 41(2) . . . . ?
O1_15 C1_15 C3_15 F4_15 43(3) . . . . ?
C4_15 C1_15 C3_15 F4_15 -75(3) . . . . ?
C2_15 C1_15 C3_15 F4_15 162(3) . . . . ?
O1_15 C1_15 C3_15 F6_15 167(3) . . . . ?
C4_15 C1_15 C3_15 F6_15 49(3) . . . . ?
C2_15 C1_15 C3_15 F6_15 -75(3) . . . . ?
O1_15 C1_15 C4_15 F8_15 162(2) . . . . ?
C3_15 C1_15 C4_15 F8_15 -78(2) . . . . ?
C2_15 C1_15 C4_15 F8_15 44(2) . . . . ?
O1_15 C1_15 C4_15 F9_15 39(3) . . . . ?
C3_15 C1_15 C4_15 F9_15 159(3) . . . . ?
C2_15 C1_15 C4_15 F9_15 -79(3) . . . . ?
O1_15 C1_15 C4_15 F7_15 -82(2) . . . . ?
C3_15 C1_15 C4_15 F7_15 37(2) . . . . ?
C2_15 C1_15 C4_15 F7_15 160(2) . . . . ?
O1_15 Al3 O1_16 C1_16 -151(3) . . . . ?
O1_11 Al3 O1_16 C1_16 75(3) . . . . ?
F3 Al3 O1_16 C1_16 -36(3) . . . . ?
Al3 O1_16 C1_16 C3_16 60(3) . . . . ?
Al3 O1_16 C1_16 C2_16 -62(3) . . . . ?
Al3 O1_16 C1_16 C4_16 179(2) . . . . ?
O1_16 C1_16 C2_16 F3_16 46.2(15) . . . . ?
C3_16 C1_16 C2_16 F3_16 -75.5(13) . . . . ?
C4_16 C1_16 C2_16 F3_16 162.1(11) . . . . ?
O1_16 C1_16 C2_16 F1_16 -77.2(13) . . . . ?
C3_16 C1_16 C2_16 F1_16 161.1(9) . . . . ?
C4_16 C1_16 C2_16 F1_16 38.7(12) . . . . ?
O1_16 C1_16 C2_16 F2_16 164.6(13) . . . . ?
C3_16 C1_16 C2_16 F2_16 43.0(14) . . . . ?
C4_16 C1_16 C2_16 F2_16 -79.4(13) . . . . ?
O1_16 C1_16 C3_16 F5_16 -77.9(13) . . . . ?
C2_16 C1_16 C3_16 F5_16 43.9(12) . . . . ?
C4_16 C1_16 C3_16 F5_16 166.3(9) . . . . ?
O1_16 C1_16 C3_16 F4_16 42.2(15) . . . . ?
C2_16 C1_16 C3_16 F4_16 164.0(12) . . . . ?
C4_16 C1_16 C3_16 F4_16 -73.6(13) . . . . ?
O1_16 C1_16 C3_16 F6_16 160.4(10) . . . . ?
C2_16 C1_16 C3_16 F6_16 -77.8(10) . . . . ?
C4_16 C1_16 C3_16 F6_16 44.7(11) . . . . ?
O1_16 C1_16 C4_16 F7_16 -77.0(15) . . . . ?
C3_16 C1_16 C4_16 F7_16 41.8(15) . . . . ?
C2_16 C1_16 C4_16 F7_16 163.9(12) . . . . ?
O1_16 C1_16 C4_16 F8_16 164.1(10) . . . . ?
C3_16 C1_16 C4_16 F8_16 -77.1(11) . . . . ?
C2_16 C1_16 C4_16 F8_16 44.9(11) . . . . ?
O1_16 C1_16 C4_16 F9_16 46.7(15) . . . . ?
C3_16 C1_16 C4_16 F9_16 165.5(11) . . . . ?
C2_16 C1_16 C4_16 F9_16 -72.5(13) . . . . ?
O1_4 Al2 O1_17 C1_17 75(3) . . . . ?
O1_5 Al2 O1_17 C1_17 -54(3) . . . . ?
F2 Al2 O1_17 C1_17 -169(2) . . . . ?
Al2 O1_17 C1_17 C3_17 -58(3) . . . . ?
Al2 O1_17 C1_17 C4_17 62(3) . . . . ?
Al2 O1_17 C1_17 C2_17 -177(2) . . . . ?
O1_17 C1_17 C2_17 F3_17 46.2(16) . . . . ?
C3_17 C1_17 C2_17 F3_17 -73.2(13) . . . . ?
C4_17 C1_17 C2_17 F3_17 165.9(11) . . . . ?
O1_17 C1_17 C2_17 F2_17 168.8(12) . . . . ?
C3_17 C1_17 C2_17 F2_17 49.3(12) . . . . ?
C4_17 C1_17 C2_17 F2_17 -71.5(12) . . . . ?
O1_17 C1_17 C2_17 F1_17 -75.0(13) . . . . ?
C3_17 C1_17 C2_17 F1_17 165.5(9) . . . . ?
C4_17 C1_17 C2_17 F1_17 44.7(12) . . . . ?
O1_17 C1_17 C3_17 F5_17 -79.0(14) . . . . ?
C4_17 C1_17 C3_17 F5_17 161.4(12) . . . . ?
C2_17 C1_17 C3_17 F5_17 40.2(14) . . . . ?
O1_17 C1_17 C3_17 F4_17 40.3(15) . . . . ?
C4_17 C1_17 C3_17 F4_17 -79.3(13) . . . . ?
C2_17 C1_17 C3_17 F4_17 159.5(11) . . . . ?
O1_17 C1_17 C3_17 F6_17 157.8(10) . . . . ?
C4_17 C1_17 C3_17 F6_17 38.2(12) . . . . ?
C2_17 C1_17 C3_17 F6_17 -83.0(11) . . . . ?
O1_17 C1_17 C4_17 F9_17 41.4(17) . . . . ?
C3_17 C1_17 C4_17 F9_17 161.3(14) . . . . ?
C2_17 C1_17 C4_17 F9_17 -78.3(15) . . . . ?
O1_17 C1_17 C4_17 F8_17 164.2(10) . . . . ?
C3_17 C1_17 C4_17 F8_17 -76.0(11) . . . . ?
C2_17 C1_17 C4_17 F8_17 44.5(12) . . . . ?
O1_17 C1_17 C4_17 F7_17 -77.4(13) . . . . ?
C3_17 C1_17 C4_17 F7_17 42.4(13) . . . . ?
C2_17 C1_17 C4_17 F7_17 162.9(11) . . . . ?
W1 O1_18 C1_18 C3_18 -46(2) . . . . ?
W1 O1_18 C1_18 C2_18 76.2(19) . . . . ?
W1 O1_18 C1_18 C4_18 -165.5(13) . . . . ?
O1_18 C1_18 C2_18 F3_18 -49.4(17) . . . . ?
C3_18 C1_18 C2_18 F3_18 72.9(15) . . . . ?
C4_18 C1_18 C2_18 F3_18 -165.4(13) . . . . ?
O1_18 C1_18 C2_18 F2_18 -172.3(13) . . . . ?
C3_18 C1_18 C2_18 F2_18 -50.1(16) . . . . ?
C4_18 C1_18 C2_18 F2_18 71.7(15) . . . . ?
O1_18 C1_18 C2_18 F1_18 65.2(14) . . . . ?
C3_18 C1_18 C2_18 F1_18 -172.6(11) . . . . ?
C4_18 C1_18 C2_18 F1_18 -50.8(14) . . . . ?
O1_18 C1_18 C3_18 F5_18 72.7(14) . . . . ?
C2_18 C1_18 C3_18 F5_18 -48.1(14) . . . . ?
C4_18 C1_18 C3_18 F5_18 -170.0(11) . . . . ?
O1_18 C1_18 C3_18 F4_18 -47.0(15) . . . . ?
C2_18 C1_18 C3_18 F4_18 -167.8(11) . . . . ?
C4_18 C1_18 C3_18 F4_18 70.3(14) . . . . ?
O1_18 C1_18 C3_18 F6_18 -165.7(12) . . . . ?
C2_18 C1_18 C3_18 F6_18 73.4(15) . . . . ?
C4_18 C1_18 C3_18 F6_18 -48.5(15) . . . . ?
O1_18 C1_18 C4_18 F9_18 -42.0(14) . . . . ?
C3_18 C1_18 C4_18 F9_18 -162.1(11) . . . . ?
C2_18 C1_18 C4_18 F9_18 75.3(14) . . . . ?
O1_18 C1_18 C4_18 F8_18 -161.1(11) . . . . ?
C3_18 C1_18 C4_18 F8_18 78.8(13) . . . . ?
C2_18 C1_18 C4_18 F8_18 -43.8(14) . . . . ?
O1_18 C1_18 C4_18 F7_18 79.9(13) . . . . ?
C3_18 C1_18 C4_18 F7_18 -40.2(14) . . . . ?
C2_18 C1_18 C4_18 F7_18 -162.7(11) . . . . ?
O1_11 Al3 O1_20 C1_20 168(3) . . . . ?
F3 Al3 O1_20 C1_20 -80(3) . . . . ?
Al3 O1_20 C1_20 C2_20 174(3) . . . . ?
Al3 O1_20 C1_20 C4_20 -66(3) . . . . ?
Al3 O1_20 C1_20 C3_20 53(3) . . . . ?
O1_20 C1_20 C2_20 F3_20 -46.4(13) . . . . ?
C4_20 C1_20 C2_20 F3_20 -165.6(9) . . . . ?
C3_20 C1_20 C2_20 F3_20 74.2(11) . . . . ?
O1_20 C1_20 C2_20 F1_20 74.0(12) . . . . ?
C4_20 C1_20 C2_20 F1_20 -45.2(11) . . . . ?
C3_20 C1_20 C2_20 F1_20 -165.3(8) . . . . ?
O1_20 C1_20 C2_20 F2_20 -167.8(13) . . . . ?
C4_20 C1_20 C2_20 F2_20 73.0(14) . . . . ?
C3_20 C1_20 C2_20 F2_20 -47.1(14) . . . . ?
O1_20 C1_20 C3_20 F5_20 79.9(12) . . . . ?
C2_20 C1_20 C3_20 F5_20 -40.3(12) . . . . ?
C4_20 C1_20 C3_20 F5_20 -161.6(9) . . . . ?
O1_20 C1_20 C3_20 F4_20 -40.5(13) . . . . ?
C2_20 C1_20 C3_20 F4_20 -160.8(9) . . . . ?
C4_20 C1_20 C3_20 F4_20 77.9(10) . . . . ?
O1_20 C1_20 C3_20 F6_20 -159.1(16) . . . . ?
C2_20 C1_20 C3_20 F6_20 80.7(16) . . . . ?
C4_20 C1_20 C3_20 F6_20 -40.7(16) . . . . ?
O1_20 C1_20 C4_20 F7_20 76.9(11) . . . . ?
C2_20 C1_20 C4_20 F7_20 -163.3(8) . . . . ?
C3_20 C1_20 C4_20 F7_20 -42.6(11) . . . . ?
O1_20 C1_20 C4_20 F8_20 -164.4(12) . . . . ?
C2_20 C1_20 C4_20 F8_20 -44.7(14) . . . . ?
C3_20 C1_20 C4_20 F8_20 76.1(13) . . . . ?
O1_20 C1_20 C4_20 F9_20 -44.5(13) . . . . ?
C2_20 C1_20 C4_20 F9_20 75.2(11) . . . . ?
C3_20 C1_20 C4_20 F9_20 -164.0(9) . . . . ?
O1_23 Al1 O1_21 C1_21 -89.6(17) . . . . ?
O1_22 Al1 O1_21 C1_21 42.7(19) . . . . ?
F1 Al1 O1_21 C1_21 156.9(17) . . . . ?
Al1 O1_21 C1_21 C2_21 48(2) . . . . ?
Al1 O1_21 C1_21 C4_21 -67(2) . . . . ?
Al1 O1_21 C1_21 C3_21 170.9(12) . . . . ?
O1_21 C1_21 C2_21 F2_21 -162.4(14) . . . . ?
C4_21 C1_21 C2_21 F2_21 -45.6(17) . . . . ?
C3_21 C1_21 C2_21 F2_21 77.3(17) . . . . ?
O1_21 C1_21 C2_21 F3_21 67.6(18) . . . . ?
C4_21 C1_21 C2_21 F3_21 -175.6(14) . . . . ?
C3_21 C1_21 C2_21 F3_21 -52.7(17) . . . . ?
O1_21 C1_21 C2_21 F1_21 -43.2(17) . . . . ?
C4_21 C1_21 C2_21 F1_21 73.6(16) . . . . ?
C3_21 C1_21 C2_21 F1_21 -163.5(15) . . . . ?
O1_21 C1_21 C3_21 F5_21 -46.1(14) . . . . ?
C2_21 C1_21 C3_21 F5_21 74.1(13) . . . . ?
C4_21 C1_21 C3_21 F5_21 -166.5(11) . . . . ?
O1_21 C1_21 C3_21 F4_21 77.4(13) . . . . ?
C2_21 C1_21 C3_21 F4_21 -162.4(11) . . . . ?
C4_21 C1_21 C3_21 F4_21 -43.0(14) . . . . ?
O1_21 C1_21 C3_21 F6_21 -166.8(11) . . . . ?
C2_21 C1_21 C3_21 F6_21 -46.6(14) . . . . ?
C4_21 C1_21 C3_21 F6_21 72.7(13) . . . . ?
O1_21 C1_21 C4_21 F8_21 -168.9(12) . . . . ?
C2_21 C1_21 C4_21 F8_21 74.5(14) . . . . ?
C3_21 C1_21 C4_21 F8_21 -48.6(15) . . . . ?
O1_21 C1_21 C4_21 F7_21 -46.3(15) . . . . ?
C2_21 C1_21 C4_21 F7_21 -162.9(12) . . . . ?
C3_21 C1_21 C4_21 F7_21 74.1(14) . . . . ?
O1_21 C1_21 C4_21 F9_21 74.2(14) . . . . ?
C2_21 C1_21 C4_21 F9_21 -42.4(14) . . . . ?
C3_21 C1_21 C4_21 F9_21 -165.5(11) . . . . ?
O1_23 Al1 O1_22 C1_22 71.2(12) . . . . ?
O1_21 Al1 O1_22 C1_22 -64.1(14) . . . . ?
F1 Al1 O1_22 C1_22 -179.1(11) . . . . ?
Al1 O1_22 C1_22 C3_22 -15.6(15) . . . . ?
Al1 O1_22 C1_22 C4_22 -136.6(11) . . . . ?
Al1 O1_22 C1_22 C2_22 104.7(12) . . . . ?
O1_22 C1_22 C2_22 F1_22 73.3(9) . . . . ?
C3_22 C1_22 C2_22 F1_22 -165.0(8) . . . . ?
C4_22 C1_22 C2_22 F1_22 -44.6(9) . . . . ?
O1_22 C1_22 C2_22 F2_22 -164.4(7) . . . . ?
C3_22 C1_22 C2_22 F2_22 -42.7(9) . . . . ?
C4_22 C1_22 C2_22 F2_22 77.7(9) . . . . ?
O1_22 C1_22 C2_22 F3_22 -45.1(9) . . . . ?
C3_22 C1_22 C2_22 F3_22 76.5(8) . . . . ?
C4_22 C1_22 C2_22 F3_22 -163.0(6) . . . . ?
O1_22 C1_22 C3_22 F5_22 80.5(9) . . . . ?
C4_22 C1_22 C3_22 F5_22 -159.6(8) . . . . ?
C2_22 C1_22 C3_22 F5_22 -39.6(10) . . . . ?
O1_22 C1_22 C3_22 F4_22 -38.6(10) . . . . ?
C4_22 C1_22 C3_22 F4_22 81.3(9) . . . . ?
C2_22 C1_22 C3_22 F4_22 -158.7(8) . . . . ?
O1_22 C1_22 C3_22 F6_22 -156.7(9) . . . . ?
C4_22 C1_22 C3_22 F6_22 -36.9(10) . . . . ?
C2_22 C1_22 C3_22 F6_22 83.2(9) . . . . ?
O1_22 C1_22 C4_22 F9_22 -44.2(8) . . . . ?
C3_22 C1_22 C4_22 F9_22 -165.9(6) . . . . ?
C2_22 C1_22 C4_22 F9_22 74.1(8) . . . . ?
O1_22 C1_22 C4_22 F8_22 -164.0(6) . . . . ?
C3_22 C1_22 C4_22 F8_22 74.2(8) . . . . ?
C2_22 C1_22 C4_22 F8_22 -45.7(8) . . . . ?
O1_22 C1_22 C4_22 F7_22 76.9(7) . . . . ?
C3_22 C1_22 C4_22 F7_22 -44.9(8) . . . . ?
C2_22 C1_22 C4_22 F7_22 -164.8(6) . . . . ?
O1_21 Al1 O1_23 C1_23 -65(2) . . . . ?
O1_22 Al1 O1_23 C1_23 149(2) . . . . ?
F1 Al1 O1_23 C1_23 45(2) . . . . ?
Al1 O1_23 C1_23 C3_23 119(2) . . . . ?
Al1 O1_23 C1_23 C4_23 -120(2) . . . . ?
Al1 O1_23 C1_23 C2_23 -1(3) . . . . ?
O1_23 C1_23 C2_23 F3_23 43.8(14) . . . . ?
C3_23 C1_23 C2_23 F3_23 -76.4(12) . . . . ?
C4_23 C1_23 C2_23 F3_23 162.2(10) . . . . ?
O1_23 C1_23 C2_23 F1_23 -73.2(13) . . . . ?
C3_23 C1_23 C2_23 F1_23 166.6(12) . . . . ?
C4_23 C1_23 C2_23 F1_23 45.2(14) . . . . ?
O1_23 C1_23 C2_23 F2_23 165.5(10) . . . . ?
C3_23 C1_23 C2_23 F2_23 45.3(13) . . . . ?
C4_23 C1_23 C2_23 F2_23 -76.1(12) . . . . ?
O1_23 C1_23 C3_23 F5_23 -76.8(12) . . . . ?
C4_23 C1_23 C3_23 F5_23 163.7(10) . . . . ?
C2_23 C1_23 C3_23 F5_23 43.6(13) . . . . ?
O1_23 C1_23 C3_23 F6_23 162.0(13) . . . . ?
C4_23 C1_23 C3_23 F6_23 42.4(15) . . . . ?
C2_23 C1_23 C3_23 F6_23 -77.6(14) . . . . ?
O1_23 C1_23 C3_23 F4_23 43.9(14) . . . . ?
C4_23 C1_23 C3_23 F4_23 -75.7(13) . . . . ?
C2_23 C1_23 C3_23 F4_23 164.3(12) . . . . ?
O1_23 C1_23 C4_23 F9_23 43.3(12) . . . . ?
C3_23 C1_23 C4_23 F9_23 163.7(9) . . . . ?
C2_23 C1_23 C4_23 F9_23 -76.3(11) . . . . ?
O1_23 C1_23 C4_23 F8_23 165.4(9) . . . . ?
C3_23 C1_23 C4_23 F8_23 -74.1(11) . . . . ?
C2_23 C1_23 C4_23 F8_23 45.9(12) . . . . ?
O1_23 C1_23 C4_23 F7_23 -75.9(11) . . . . ?
C3_23 C1_23 C4_23 F7_23 44.6(12) . . . . ?
C2_23 C1_23 C4_23 F7_23 164.6(9) . . . . ?
F1 Al1 O1_24 C1_24 160(2) . . . . ?
Al1 O1_24 C1_24 C4_24 -48(2) . . . . ?
Al1 O1_24 C1_24 C2_24 67(2) . . . . ?
Al1 O1_24 C1_24 C3_24 -170.4(19) . . . . ?
O1_24 C1_24 C2_24 F2_24 -172(2) . . . . ?
C4_24 C1_24 C2_24 F2_24 -55(2) . . . . ?
C3_24 C1_24 C2_24 F2_24 71(2) . . . . ?
O1_24 C1_24 C2_24 F3_24 64.3(17) . . . . ?
C4_24 C1_24 C2_24 F3_24 -178.7(15) . . . . ?
C3_24 C1_24 C2_24 F3_24 -52.5(17) . . . . ?
O1_24 C1_24 C2_24 F1_24 -48.7(19) . . . . ?
C4_24 C1_24 C2_24 F1_24 68.3(17) . . . . ?
C3_24 C1_24 C2_24 F1_24 -165.5(16) . . . . ?
O1_24 C1_24 C3_24 F5_24 -36(2) . . . . ?
C4_24 C1_24 C3_24 F5_24 -156(2) . . . . ?
C2_24 C1_24 C3_24 F5_24 81(2) . . . . ?
O1_24 C1_24 C3_24 F4_24 84.5(17) . . . . ?
C4_24 C1_24 C3_24 F4_24 -35.2(19) . . . . ?
C2_24 C1_24 C3_24 F4_24 -157.8(16) . . . . ?
O1_24 C1_24 C3_24 F6_24 -158.9(19) . . . . ?
C4_24 C1_24 C3_24 F6_24 81(2) . . . . ?
C2_24 C1_24 C3_24 F6_24 -41(2) . . . . ?
O1_24 C1_24 C4_24 F8_24 -168.3(14) . . . . ?
C2_24 C1_24 C4_24 F8_24 76.3(16) . . . . ?
C3_24 C1_24 C4_24 F8_24 -50.8(18) . . . . ?
O1_24 C1_24 C4_24 F7_24 -47.2(18) . . . . ?
C2_24 C1_24 C4_24 F7_24 -162.6(15) . . . . ?
C3_24 C1_24 C4_24 F7_24 70.3(19) . . . . ?
O1_24 C1_24 C4_24 F9_24 79.0(17) . . . . ?
C2_24 C1_24 C4_24 F9_24 -36.5(18) . . . . ?
C3_24 C1_24 C4_24 F9_24 -163.5(15) . . . . ?
W2 O1_19 C1_19 C2_19 -81(2) . . . . ?
W2 O1_19 C1_19 C4_19 158.4(14) . . . . ?
W2 O1_19 C1_19 C3_19 38(2) . . . . ?
O1_19 C1_19 C2_19 F3_19 46.9(16) . . . . ?
C4_19 C1_19 C2_19 F3_19 165.9(12) . . . . ?
C3_19 C1_19 C2_19 F3_19 -72.4(15) . . . . ?
O1_19 C1_19 C2_19 F1_19 -67.7(13) . . . . ?
C4_19 C1_19 C2_19 F1_19 51.2(14) . . . . ?
C3_19 C1_19 C2_19 F1_19 173.0(11) . . . . ?
O1_19 C1_19 C2_19 F2_19 168.8(13) . . . . ?
C4_19 C1_19 C2_19 F2_19 -72.3(16) . . . . ?
C3_19 C1_19 C2_19 F2_19 49.5(16) . . . . ?
O1_19 C1_19 C3_19 F5_19 -68.2(13) . . . . ?
C2_19 C1_19 C3_19 F5_19 50.8(13) . . . . ?
C4_19 C1_19 C3_19 F5_19 173.0(11) . . . . ?
O1_19 C1_19 C3_19 F4_19 50.1(15) . . . . ?
C2_19 C1_19 C3_19 F4_19 169.1(12) . . . . ?
C4_19 C1_19 C3_19 F4_19 -68.7(14) . . . . ?
O1_19 C1_19 C3_19 F6_19 167.0(11) . . . . ?
C2_19 C1_19 C3_19 F6_19 -74.0(13) . . . . ?
C4_19 C1_19 C3_19 F6_19 48.1(14) . . . . ?
O1_19 C1_19 C4_19 F8_19 168.8(11) . . . . ?
C2_19 C1_19 C4_19 F8_19 49.4(15) . . . . ?
C3_19 C1_19 C4_19 F8_19 -71.6(14) . . . . ?
O1_19 C1_19 C4_19 F9_19 48.4(15) . . . . ?
C2_19 C1_19 C4_19 F9_19 -71.0(14) . . . . ?
C3_19 C1_19 C4_19 F9_19 168.0(11) . . . . ?
O1_19 C1_19 C4_19 F7_19 -71.7(14) . . . . ?
C2_19 C1_19 C4_19 F7_19 168.9(12) . . . . ?
C3_19 C1_19 C4_19 F7_19 47.9(15) . . . . ?

_refine_diff_density_max         1.225
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_p21c_neu_a
_database_code_depnum_ccdc_archive 'CCDC 1952389'
loop_
_audit_author_name
_audit_author_address
'Jan Bohnenberger'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 Al F36 O4, C6 I O6 W'
_chemical_formula_sum            'C44 Al2 F72 I2 O20 W2'
_chemical_formula_weight         2891.90

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'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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                   16.4380(6)
_cell_length_b                   28.3511(10)
_cell_length_c                   17.5878(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.764(2)
_cell_angle_gamma                90
_cell_volume                     7664.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9436
_cell_measurement_theta_min      4.458
_cell_measurement_theta_max      52.721

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.506
_exptl_crystal_F_000             5408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    4.070
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5572
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart ApexII Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            199573
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.325
_diffrn_reflns_theta_max         26.430
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15706
_reflns_number_gt                13770
_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       'APEX2 v2013..6-2'
_computing_cell_refinement       'SAINT V8.38A (1, 2016)'
_computing_data_reduction        'SAINT V8.38A (1, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  ShelXle-861
_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)+(0.0598P)²+79.7821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15706
_refine_ls_number_parameters     1273
_refine_ls_number_restraints     1956
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1208
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.003
_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
O1_8 O 0.2561(3) 0.68455(15) 0.0475(3) 0.0170(9) Uani 1 1 d . U . . .
C1_8 C 0.2191(4) 0.7276(2) 0.0342(4) 0.0180(11) Uani 1 1 d . U . . .
C2_8 C 0.1675(4) 0.7377(2) 0.0919(4) 0.0232(13) Uani 1 1 d . U . . .
F1_8 F 0.1283(3) 0.69824(15) 0.1028(3) 0.0322(9) Uani 1 1 d . U . . .
F2_8 F 0.1056(3) 0.77044(15) 0.0622(3) 0.0335(10) Uani 1 1 d . U . . .
F3_8 F 0.2188(3) 0.75178(15) 0.1650(2) 0.0323(9) Uani 1 1 d . U . . .
C3_8 C 0.2902(4) 0.7664(2) 0.0491(4) 0.0237(13) Uani 1 1 d . U . . .
F4_8 F 0.3224(3) 0.76662(15) -0.0096(3) 0.0322(9) Uani 1 1 d . U . . .
F5_8 F 0.3566(3) 0.75825(14) 0.1183(3) 0.0300(9) Uani 1 1 d . U . . .
F6_8 F 0.2601(3) 0.80968(14) 0.0544(3) 0.0363(10) Uani 1 1 d . U . . .
C4_8 C 0.1549(4) 0.7301(2) -0.0557(4) 0.0236(13) Uani 1 1 d . U . . .
F7_8 F 0.1906(3) 0.71150(15) -0.1048(2) 0.0297(9) Uani 1 1 d . U . . .
F8_8 F 0.1327(3) 0.77459(15) -0.0803(3) 0.0311(9) Uani 1 1 d . U . . .
F9_8 F 0.0827(3) 0.70651(15) -0.0642(3) 0.0307(9) Uani 1 1 d . U . . .
O1_7 O 0.2999(3) 0.58921(15) 0.0819(3) 0.0191(9) Uani 1 1 d . U . . .
C1_7 C 0.2383(4) 0.5591(2) 0.0367(4) 0.0202(12) Uani 1 1 d . U . . .
C2_7 C 0.2822(5) 0.5106(2) 0.0370(5) 0.0265(13) Uani 1 1 d . U . . .
F1_7 F 0.3281(3) 0.51077(15) -0.0122(3) 0.0330(10) Uani 1 1 d . U . . .
F2_7 F 0.2252(3) 0.47489(14) 0.0135(3) 0.0358(10) Uani 1 1 d . U . . .
F3_7 F 0.3375(3) 0.50049(14) 0.1118(3) 0.0316(9) Uani 1 1 d . U . . .
C3_7 C 0.1646(4) 0.5528(2) 0.0732(4) 0.0249(13) Uani 1 1 d . U . . .
F4_7 F 0.1426(3) 0.59495(15) 0.0945(3) 0.0329(10) Uani 1 1 d . U . . .
F5_7 F 0.1938(3) 0.52717(15) 0.1410(3) 0.0348(10) Uani 1 1 d . U . . .
F6_7 F 0.0942(3) 0.53228(17) 0.0228(3) 0.0407(11) Uani 1 1 d . U . . .
C4_7 C 0.1957(5) 0.5768(2) -0.0527(4) 0.0261(13) Uani 1 1 d . U . . .
F7_7 F 0.1343(3) 0.60868(15) -0.0594(3) 0.0331(10) Uani 1 1 d . U . . .
F8_7 F 0.1601(3) 0.54156(16) -0.1041(3) 0.0393(11) Uani 1 1 d . U . . .
F9_7 F 0.2552(3) 0.59640(16) -0.0775(3) 0.0317(9) Uani 1 1 d . U . . .
O1_6 O 0.3111(3) 0.65557(16) 0.2084(3) 0.0193(9) Uani 1 1 d . U . . .
C1_6 C 0.3423(4) 0.6484(2) 0.2896(4) 0.0204(12) Uani 1 1 d . U . . .
C2_6 C 0.4142(4) 0.6852(3) 0.3317(4) 0.0279(14) Uani 1 1 d . U . . .
F1_6 F 0.4883(3) 0.6732(2) 0.3216(3) 0.0433(12) Uani 1 1 d . U . . .
F2_6 F 0.4313(3) 0.68809(18) 0.4118(2) 0.0371(11) Uani 1 1 d . U . . .
F3_6 F 0.3921(3) 0.72777(17) 0.2999(3) 0.0419(11) Uani 1 1 d . U . . .
C3_6 C 0.2649(5) 0.6555(3) 0.3204(4) 0.0254(13) Uani 1 1 d . U . . .
F4_6 F 0.1941(3) 0.63369(17) 0.2716(3) 0.0353(10) Uani 1 1 d . U . . .
F5_6 F 0.2447(3) 0.70105(15) 0.3195(3) 0.0304(9) Uani 1 1 d . U . . .
F6_6 F 0.2821(3) 0.63945(16) 0.3956(2) 0.0317(9) Uani 1 1 d . U . . .
C4_6 C 0.3789(5) 0.5977(3) 0.3106(4) 0.0326(15) Uani 1 1 d . U . . .
F7_6 F 0.3141(4) 0.56615(16) 0.2917(3) 0.0440(12) Uani 1 1 d . U . . .
F8_6 F 0.4255(3) 0.59237(19) 0.3892(3) 0.0433(12) Uani 1 1 d . U . . .
F9_6 F 0.4287(3) 0.58682(18) 0.2678(3) 0.0433(12) Uani 1 1 d . U . . .
O1_5 O 0.4331(3) 0.65707(16) 0.1296(3) 0.0202(9) Uani 1 1 d . U . . .
C1_5 C 0.5004(4) 0.6507(2) 0.1052(4) 0.0195(12) Uani 1 1 d . U . . .
C2_5 C 0.4884(5) 0.6811(3) 0.0274(4) 0.0262(13) Uani 1 1 d . U . . .
F1_5 F 0.4074(3) 0.67598(17) -0.0254(3) 0.0356(10) Uani 1 1 d . U . . .
F2_5 F 0.5425(3) 0.66831(16) -0.0105(3) 0.0330(10) Uani 1 1 d . U . . .
F3_5 F 0.5012(3) 0.72628(15) 0.0453(3) 0.0343(10) Uani 1 1 d . U . . .
C3_5 C 0.5845(4) 0.6680(3) 0.1742(4) 0.0272(14) Uani 1 1 d . U . . .
F4_5 F 0.6083(3) 0.63659(18) 0.2353(3) 0.0373(10) Uani 1 1 d . U . . .
F5_5 F 0.5705(3) 0.70841(17) 0.2043(3) 0.0345(10) Uani 1 1 d . U . . .
F6_5 F 0.6519(3) 0.67371(17) 0.1496(3) 0.0364(10) Uani 1 1 d . U . . .
C4_5 C 0.5122(4) 0.5983(3) 0.0858(5) 0.0255(13) Uani 1 1 d . U . . .
F7_5 F 0.4984(3) 0.57029(15) 0.1404(3) 0.0339(10) Uani 1 1 d . U . . .
F8_5 F 0.5917(3) 0.58864(15) 0.0850(3) 0.0332(10) Uani 1 1 d . U . . .
F9_5 F 0.4553(3) 0.58593(15) 0.0132(3) 0.0322(9) Uani 1 1 d . U . . .
O1_4 O 0.8278(3) 0.67175(15) 0.5597(3) 0.0187(9) Uani 1 1 d . U . . .
C1_4 C 0.7821(4) 0.7051(2) 0.5066(4) 0.0203(12) Uani 1 1 d . U . . .
C2_4 C 0.7104(5) 0.7263(3) 0.5332(5) 0.0325(15) Uani 1 1 d . U . . .
F1_4 F 0.6686(3) 0.69282(18) 0.5573(3) 0.0403(11) Uani 1 1 d . U . . .
F2_4 F 0.6530(3) 0.75191(19) 0.4762(3) 0.0499(13) Uani 1 1 d . U . . .
F3_4 F 0.7470(4) 0.75487(17) 0.5986(3) 0.0475(13) Uani 1 1 d . U . . .
C3_4 C 0.8479(5) 0.7440(2) 0.5042(4) 0.0267(14) Uani 1 1 d . U . . .
F4_4 F 0.8943(3) 0.73131(15) 0.4603(3) 0.0344(10) Uani 1 1 d . U . . .
F5_4 F 0.9034(3) 0.75285(15) 0.5797(3) 0.0424(12) Uani 1 1 d . U . . .
F6_4 F 0.8085(3) 0.78489(14) 0.4748(3) 0.0347(10) Uani 1 1 d . U . . .
C4_4 C 0.7395(5) 0.6843(3) 0.4189(4) 0.0259(13) Uani 1 1 d . U . . .
F7_4 F 0.7929(3) 0.65524(15) 0.4019(3) 0.0327(10) Uani 1 1 d . U . . .
F8_4 F 0.7175(3) 0.71841(16) 0.3631(2) 0.0348(10) Uani 1 1 d . U . . .
F9_4 F 0.6680(3) 0.66026(17) 0.4129(3) 0.0374(10) Uani 1 1 d . U . . .
O1_3 O 0.7601(3) 0.58148(15) 0.5330(3) 0.0193(9) Uani 1 1 d . U . . .
C1_3 C 0.7146(4) 0.5400(2) 0.5195(4) 0.0208(12) Uani 1 1 d . U . . .
C2_3 C 0.7780(5) 0.4980(2) 0.5537(5) 0.0272(14) Uani 1 1 d . U . . .
F1_3 F 0.8255(3) 0.48989(15) 0.5078(3) 0.0325(10) Uani 1 1 d . U . . .
F2_3 F 0.7360(3) 0.45797(15) 0.5561(3) 0.0382(11) Uani 1 1 d . U . . .
F3_3 F 0.8326(3) 0.50696(15) 0.6281(3) 0.0353(10) Uani 1 1 d . U . . .
C3_3 C 0.6459(5) 0.5403(3) 0.5612(6) 0.0414(18) Uani 1 1 d . U . . .
F4_3 F 0.6071(3) 0.5813(2) 0.5526(4) 0.0588(16) Uani 1 1 d . U . . .
F5_3 F 0.6836(4) 0.53194(19) 0.6416(3) 0.0516(13) Uani 1 1 d . U . . .
F6_3 F 0.5851(3) 0.5076(2) 0.5304(4) 0.0648(18) Uani 1 1 d . U . . .
C4_3 C 0.6700(5) 0.5347(3) 0.4261(5) 0.0312(15) Uani 1 1 d . U . . .
F7_3 F 0.6015(3) 0.56300(18) 0.3990(3) 0.0553(15) Uani 1 1 d . U . . .
F8_3 F 0.6406(3) 0.49037(15) 0.4058(3) 0.0366(11) Uani 1 1 d . U . . .
F9_3 F 0.7238(3) 0.54477(18) 0.3882(3) 0.0410(11) Uani 1 1 d . U . . .
O1_2 O 0.7905(3) 0.62064(15) 0.6851(3) 0.0177(9) Uani 1 1 d . U . . .
C1_2 C 0.8066(4) 0.6325(2) 0.7636(4) 0.0191(12) Uani 1 1 d . U . . .
C2_2 C 0.8883(4) 0.6635(3) 0.7990(4) 0.0250(13) Uani 1 1 d . U . . .
F1_2 F 0.9599(3) 0.63604(18) 0.8203(3) 0.0381(11) Uani 1 1 d . U . . .
F2_2 F 0.8917(3) 0.68705(15) 0.8654(2) 0.0276(9) Uani 1 1 d . U . . .
F3_2 F 0.8962(3) 0.69386(14) 0.7454(2) 0.0264(8) Uani 1 1 d . U . . .
C3_2 C 0.7266(5) 0.6622(3) 0.7650(5) 0.0297(14) Uani 1 1 d . U . . .
F4_2 F 0.6528(3) 0.64255(17) 0.7163(3) 0.0357(10) Uani 1 1 d . U . . .
F5_2 F 0.7300(3) 0.70630(16) 0.7419(3) 0.0403(11) Uani 1 1 d . U . . .
F6_2 F 0.7203(3) 0.66241(19) 0.8399(3) 0.0438(12) Uani 1 1 d . U . . .
C4_2 C 0.8154(5) 0.5875(3) 0.8145(5) 0.0346(15) Uani 1 1 d . U . . .
F7_2 F 0.7348(3) 0.56816(17) 0.7995(3) 0.0418(11) Uani 1 1 d . U . . .
F8_2 F 0.8508(4) 0.5961(2) 0.8948(3) 0.0560(15) Uani 1 1 d . U . . .
F9_2 F 0.8662(3) 0.55580(16) 0.7956(3) 0.0424(11) Uani 1 1 d . U . . .
O1_1 O 0.9349(3) 0.59915(16) 0.6430(3) 0.0180(9) Uani 1 1 d . U . . .
C1_1 C 1.0114(4) 0.5964(2) 0.6304(4) 0.0157(11) Uani 1 1 d . U . . .
C2_1 C 0.9990(4) 0.6030(2) 0.5390(4) 0.0202(12) Uani 1 1 d . U . . .
F1_1 F 0.9278(3) 0.58130(15) 0.4916(2) 0.0283(9) Uani 1 1 d . U . . .
F2_1 F 1.0671(3) 0.58526(16) 0.5224(2) 0.0289(9) Uani 1 1 d . U . . .
F3_1 F 0.9923(3) 0.64827(15) 0.5185(2) 0.0277(9) Uani 1 1 d . U . . .
C3_1 C 1.0753(4) 0.6345(2) 0.6826(4) 0.0210(12) Uani 1 1 d . U . . .
F4_1 F 1.1049(3) 0.62282(16) 0.7607(2) 0.0294(9) Uani 1 1 d . U . . .
F5_1 F 1.0350(3) 0.67573(14) 0.6750(3) 0.0282(9) Uani 1 1 d . U . . .
F6_1 F 1.1441(2) 0.64070(14) 0.6596(3) 0.0259(8) Uani 1 1 d . U . . .
C4_1 C 1.0507(4) 0.5463(2) 0.6584(4) 0.0235(13) Uani 1 1 d . U . . .
F7_1 F 1.0402(3) 0.53430(15) 0.7267(3) 0.0299(9) Uani 1 1 d . U . . .
F8_1 F 1.1357(2) 0.54478(15) 0.6710(3) 0.0306(9) Uani 1 1 d . U . . .
F9_1 F 1.0109(3) 0.51398(14) 0.6028(3) 0.0303(9) Uani 1 1 d . U . . .
W1 W 0.43755(2) 0.88862(2) 0.24054(2) 0.01660(7) Uani 1 1 d . . . . .
O1 O 0.5313(4) 0.78865(19) 0.2835(4) 0.0401(14) Uani 1 1 d . U . . .
C1 C 0.4967(5) 0.8237(2) 0.2657(5) 0.0274(15) Uani 1 1 d . U . . .
I1 I 0.37004(3) 0.96144(2) 0.30516(3) 0.02642(11) Uani 1 1 d . . . . .
W2 W -0.07289(2) 0.62695(2) 0.18880(2) 0.01937(8) Uani 1 1 d . . . . .
O2 O 0.5968(3) 0.9069(2) 0.4089(3) 0.0363(13) Uani 1 1 d . U . . .
C2 C 0.5417(4) 0.8987(3) 0.3511(4) 0.0252(14) Uani 1 1 d . U . . .
I2 I -0.17407(3) 0.57005(2) 0.24759(3) 0.03299(12) Uani 1 1 d . . . . .
Al05 Al 0.82856(11) 0.61821(6) 0.60546(11) 0.0118(3) Uani 1 1 d . U . . .
O5 O 0.3040(3) 0.82824(18) 0.3004(3) 0.0270(9) Uani 1 1 d . U . . .
C5 C 0.3504(4) 0.8479(3) 0.2862(5) 0.0270(9) Uani 1 1 d . U . . .
C4 C 0.3180(4) 0.8989(2) 0.1435(4) 0.0183(12) Uani 1 1 d . U . . .
O4 O 0.2547(3) 0.90547(17) 0.0929(3) 0.0259(10) Uani 1 1 d . U . . .
C3 C 0.5080(4) 0.9449(2) 0.2156(4) 0.0204(12) Uani 1 1 d . U . . .
O3 O 0.5449(3) 0.97640(17) 0.2058(3) 0.0277(11) Uani 1 1 d . U . . .
Al06 Al 0.32567(11) 0.64619(6) 0.11693(11) 0.0138(3) Uani 1 1 d . U . . .
O6 O 0.4723(4) 0.8530(2) 0.0827(3) 0.0384(13) Uani 1 1 d . U . . .
C6 C 0.4607(5) 0.8650(3) 0.1402(5) 0.0285(14) Uani 1 1 d . U . . .
C12 C -0.0321(5) 0.5613(3) 0.1599(5) 0.0278(14) Uani 1 1 d . U . . .
O12 O -0.0096(4) 0.5255(2) 0.1465(4) 0.0424(14) Uani 1 1 d . U . . .
C11 C -0.0396(4) 0.6404(2) 0.0882(4) 0.0211(13) Uani 1 1 d . U . . .
O11 O -0.0246(3) 0.64643(19) 0.0315(3) 0.0291(11) Uani 1 1 d . U . . .
C10 C -0.1930(4) 0.6319(2) 0.0920(4) 0.0215(13) Uani 1 1 d . U . . .
O10 O -0.2581(3) 0.63397(19) 0.0414(3) 0.0302(11) Uani 1 1 d . U . . .
C9 C -0.1366(4) 0.6787(2) 0.2346(4) 0.0244(14) Uani 1 1 d . U . . .
O9 O -0.1698(3) 0.70456(19) 0.2615(3) 0.0322(11) Uani 1 1 d . U . . .
C8 C 0.0081(4) 0.6850(2) 0.2141(4) 0.0201(12) Uani 1 1 d . U . . .
O8 O 0.0509(3) 0.71685(19) 0.2304(3) 0.0286(11) Uani 1 1 d . U . . .
C7 C 0.0239(5) 0.6077(3) 0.2994(5) 0.0312(16) Uani 1 1 d . U . . .
O7 O 0.0749(4) 0.5960(3) 0.3592(3) 0.0459(16) Uani 1 1 d . 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
O1_8 C1_8 1.346(7) . ?
O1_8 Al06 1.730(5) . ?
C1_8 C3_8 1.558(9) . ?
C1_8 C4_8 1.561(9) . ?
C1_8 C2_8 1.563(9) . ?
C2_8 F3_8 1.325(8) . ?
C2_8 F1_8 1.337(8) . ?
C2_8 F2_8 1.340(8) . ?
C3_8 F4_8 1.316(8) . ?
C3_8 F5_8 1.336(8) . ?
C3_8 F6_8 1.338(8) . ?
C4_8 F7_8 1.315(8) . ?
C4_8 F9_8 1.322(8) . ?
C4_8 F8_8 1.342(8) . ?
O1_7 C1_7 1.347(8) . ?
O1_7 Al06 1.727(5) . ?
C1_7 C2_7 1.552(9) . ?
C1_7 C4_7 1.561(10) . ?
C1_7 C3_7 1.568(9) . ?
C2_7 F1_7 1.334(8) . ?
C2_7 F3_7 1.339(9) . ?
C2_7 F2_7 1.342(8) . ?
C3_7 F6_7 1.317(8) . ?
C3_7 F5_7 1.332(8) . ?
C3_7 F4_7 1.341(8) . ?
C4_7 F9_7 1.326(8) . ?
C4_7 F7_7 1.329(9) . ?
C4_7 F8_7 1.335(8) . ?
O1_6 C1_6 1.351(8) . ?
O1_6 Al06 1.729(5) . ?
C1_6 C4_6 1.550(10) . ?
C1_6 C2_6 1.555(10) . ?
C1_6 C3_6 1.562(9) . ?
C2_6 F3_6 1.326(9) . ?
C2_6 F1_6 1.336(8) . ?
C2_6 F2_6 1.337(8) . ?
C3_6 F4_6 1.330(8) . ?
C3_6 F6_6 1.331(8) . ?
C3_6 F5_6 1.331(8) . ?
C4_6 F8_6 1.331(9) . ?
C4_6 F9_6 1.331(9) . ?
C4_6 F7_6 1.340(10) . ?
O1_5 C1_5 1.334(8) . ?
O1_5 Al06 1.728(5) . ?
C1_5 C4_5 1.551(9) . ?
C1_5 C3_5 1.560(9) . ?
C1_5 C2_5 1.569(9) . ?
C2_5 F3_5 1.318(9) . ?
C2_5 F1_5 1.334(8) . ?
C2_5 F2_5 1.337(8) . ?
C3_5 F5_5 1.316(9) . ?
C3_5 F6_5 1.334(8) . ?
C3_5 F4_5 1.343(9) . ?
C4_5 F7_5 1.327(9) . ?
C4_5 F9_5 1.335(8) . ?
C4_5 F8_5 1.339(8) . ?
O1_4 C1_4 1.354(8) . ?
O1_4 Al05 1.716(5) . ?
C1_4 C2_4 1.537(10) . ?
C1_4 C3_4 1.554(10) . ?
C1_4 C4_4 1.566(9) . ?
C2_4 F2_4 1.323(9) . ?
C2_4 F1_4 1.328(9) . ?
C2_4 F3_4 1.360(9) . ?
C3_4 F4_4 1.314(9) . ?
C3_4 F6_4 1.340(8) . ?
C3_4 F5_4 1.343(8) . ?
C4_4 F7_4 1.313(8) . ?
C4_4 F9_4 1.330(9) . ?
C4_4 F8_4 1.334(8) . ?
O1_3 C1_3 1.367(7) . ?
O1_3 Al05 1.720(4) . ?
C1_3 C4_3 1.550(10) . ?
C1_3 C3_3 1.550(10) . ?
C1_3 C2_3 1.557(10) . ?
C2_3 F3_3 1.321(8) . ?
C2_3 F1_3 1.328(9) . ?
C2_3 F2_3 1.338(8) . ?
C3_3 F4_3 1.306(11) . ?
C3_3 F6_3 1.330(9) . ?
C3_3 F5_3 1.349(11) . ?
C4_3 F9_3 1.314(10) . ?
C4_3 F7_3 1.326(9) . ?
C4_3 F8_3 1.350(8) . ?
O1_2 C1_2 1.354(8) . ?
O1_2 Al05 1.725(5) . ?
C1_2 C4_2 1.537(10) . ?
C1_2 C2_2 1.539(9) . ?
C1_2 C3_2 1.568(10) . ?
C2_2 F3_2 1.317(8) . ?
C2_2 F2_2 1.329(8) . ?
C2_2 F1_2 1.349(8) . ?
C3_2 F5_2 1.323(9) . ?
C3_2 F4_2 1.334(8) . ?
C3_2 F6_2 1.356(9) . ?
C4_2 F9_2 1.344(10) . ?
C4_2 F8_2 1.346(9) . ?
C4_2 F7_2 1.371(9) . ?
O1_1 C1_1 1.354(7) . ?
O1_1 Al05 1.722(4) . ?
C1_1 C2_1 1.557(9) . ?
C1_1 C3_1 1.560(9) . ?
C1_1 C4_1 1.564(9) . ?
C2_1 F1_1 1.324(8) . ?
C2_1 F3_1 1.327(8) . ?
C2_1 F2_1 1.350(7) . ?
C3_1 F5_1 1.326(8) . ?
C3_1 F4_1 1.327(8) . ?
C3_1 F6_1 1.341(7) . ?
C4_1 F7_1 1.318(8) . ?
C4_1 F9_1 1.330(8) . ?
C4_1 F8_1 1.335(8) . ?
W1 C6 2.046(8) . ?
W1 C1 2.055(7) . ?
W1 C2 2.105(7) . ?
W1 C3 2.107(7) . ?
W1 C4 2.117(6) . ?
W1 C5 2.201(7) . ?
W1 I1 2.7711(5) . ?
O1 C1 1.133(9) . ?
W2 C8 2.063(7) . ?
W2 C11 2.065(7) . ?
W2 C12 2.100(8) . ?
W2 C7 2.102(8) . ?
W2 C10 2.105(7) . ?
W2 C9 2.121(7) . ?
W2 I2 2.7672(5) . ?
O2 C2 1.121(9) . ?
O5 C5 1.044(8) . ?
C4 O4 1.120(8) . ?
C3 O3 1.127(8) . ?
O6 C6 1.145(9) . ?
C12 O12 1.134(9) . ?
C11 O11 1.121(8) . ?
C10 O10 1.124(8) . ?
C9 O9 1.114(9) . ?
C8 O8 1.118(8) . ?
C7 O7 1.137(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_8 O1_8 Al06 146.9(4) . . ?
O1_8 C1_8 C3_8 110.2(5) . . ?
O1_8 C1_8 C4_8 108.6(5) . . ?
C3_8 C1_8 C4_8 109.7(5) . . ?
O1_8 C1_8 C2_8 111.6(5) . . ?
C3_8 C1_8 C2_8 108.0(5) . . ?
C4_8 C1_8 C2_8 108.8(5) . . ?
F3_8 C2_8 F1_8 106.7(6) . . ?
F3_8 C2_8 F2_8 107.6(5) . . ?
F1_8 C2_8 F2_8 107.3(5) . . ?
F3_8 C2_8 C1_8 112.3(5) . . ?
F1_8 C2_8 C1_8 109.9(5) . . ?
F2_8 C2_8 C1_8 112.7(5) . . ?
F4_8 C3_8 F5_8 106.8(6) . . ?
F4_8 C3_8 F6_8 108.2(5) . . ?
F5_8 C3_8 F6_8 107.4(6) . . ?
F4_8 C3_8 C1_8 110.9(6) . . ?
F5_8 C3_8 C1_8 110.7(5) . . ?
F6_8 C3_8 C1_8 112.7(5) . . ?
F7_8 C4_8 F9_8 108.3(6) . . ?
F7_8 C4_8 F8_8 107.3(6) . . ?
F9_8 C4_8 F8_8 107.9(5) . . ?
F7_8 C4_8 C1_8 110.4(5) . . ?
F9_8 C4_8 C1_8 110.5(5) . . ?
F8_8 C4_8 C1_8 112.2(6) . . ?
C1_7 O1_7 Al06 147.2(4) . . ?
O1_7 C1_7 C2_7 107.9(5) . . ?
O1_7 C1_7 C4_7 111.4(5) . . ?
C2_7 C1_7 C4_7 109.2(6) . . ?
O1_7 C1_7 C3_7 111.1(5) . . ?
C2_7 C1_7 C3_7 108.9(5) . . ?
C4_7 C1_7 C3_7 108.3(5) . . ?
F1_7 C2_7 F3_7 107.2(6) . . ?
F1_7 C2_7 F2_7 107.3(6) . . ?
F3_7 C2_7 F2_7 107.3(6) . . ?
F1_7 C2_7 C1_7 111.4(6) . . ?
F3_7 C2_7 C1_7 110.2(6) . . ?
F2_7 C2_7 C1_7 113.2(6) . . ?
F6_7 C3_7 F5_7 108.3(6) . . ?
F6_7 C3_7 F4_7 108.8(6) . . ?
F5_7 C3_7 F4_7 106.4(6) . . ?
F6_7 C3_7 C1_7 113.4(6) . . ?
F5_7 C3_7 C1_7 110.1(6) . . ?
F4_7 C3_7 C1_7 109.6(5) . . ?
F9_7 C4_7 F7_7 108.1(6) . . ?
F9_7 C4_7 F8_7 106.8(6) . . ?
F7_7 C4_7 F8_7 108.2(6) . . ?
F9_7 C4_7 C1_7 110.3(6) . . ?
F7_7 C4_7 C1_7 111.3(6) . . ?
F8_7 C4_7 C1_7 112.0(6) . . ?
C1_6 O1_6 Al06 146.6(4) . . ?
O1_6 C1_6 C4_6 111.2(6) . . ?
O1_6 C1_6 C2_6 110.0(5) . . ?
C4_6 C1_6 C2_6 110.1(6) . . ?
O1_6 C1_6 C3_6 107.3(5) . . ?
C4_6 C1_6 C3_6 109.5(6) . . ?
C2_6 C1_6 C3_6 108.8(6) . . ?
F3_6 C2_6 F1_6 107.5(6) . . ?
F3_6 C2_6 F2_6 108.2(6) . . ?
F1_6 C2_6 F2_6 107.1(5) . . ?
F3_6 C2_6 C1_6 111.2(5) . . ?
F1_6 C2_6 C1_6 110.0(6) . . ?
F2_6 C2_6 C1_6 112.6(6) . . ?
F4_6 C3_6 F6_6 108.1(6) . . ?
F4_6 C3_6 F5_6 106.6(6) . . ?
F6_6 C3_6 F5_6 108.0(6) . . ?
F4_6 C3_6 C1_6 110.4(6) . . ?
F6_6 C3_6 C1_6 112.8(6) . . ?
F5_6 C3_6 C1_6 110.7(6) . . ?
F8_6 C4_6 F9_6 108.5(6) . . ?
F8_6 C4_6 F7_6 107.2(6) . . ?
F9_6 C4_6 F7_6 107.4(7) . . ?
F8_6 C4_6 C1_6 112.7(6) . . ?
F9_6 C4_6 C1_6 110.2(6) . . ?
F7_6 C4_6 C1_6 110.7(6) . . ?
C1_5 O1_5 Al06 149.5(4) . . ?
O1_5 C1_5 C4_5 112.5(5) . . ?
O1_5 C1_5 C3_5 108.3(5) . . ?
C4_5 C1_5 C3_5 109.1(5) . . ?
O1_5 C1_5 C2_5 110.1(5) . . ?
C4_5 C1_5 C2_5 108.8(6) . . ?
C3_5 C1_5 C2_5 108.0(5) . . ?
F3_5 C2_5 F1_5 107.9(6) . . ?
F3_5 C2_5 F2_5 107.7(6) . . ?
F1_5 C2_5 F2_5 107.4(6) . . ?
F3_5 C2_5 C1_5 111.5(6) . . ?
F1_5 C2_5 C1_5 109.5(5) . . ?
F2_5 C2_5 C1_5 112.7(6) . . ?
F5_5 C3_5 F6_5 108.0(6) . . ?
F5_5 C3_5 F4_5 107.3(6) . . ?
F6_5 C3_5 F4_5 107.5(6) . . ?
F5_5 C3_5 C1_5 110.7(5) . . ?
F6_5 C3_5 C1_5 113.2(6) . . ?
F4_5 C3_5 C1_5 109.9(6) . . ?
F7_5 C4_5 F9_5 107.0(6) . . ?
F7_5 C4_5 F8_5 107.6(6) . . ?
F9_5 C4_5 F8_5 107.0(6) . . ?
F7_5 C4_5 C1_5 110.3(6) . . ?
F9_5 C4_5 C1_5 111.2(6) . . ?
F8_5 C4_5 C1_5 113.3(6) . . ?
C1_4 O1_4 Al05 148.4(4) . . ?
O1_4 C1_4 C2_4 111.2(6) . . ?
O1_4 C1_4 C3_4 107.0(5) . . ?
C2_4 C1_4 C3_4 110.3(6) . . ?
O1_4 C1_4 C4_4 111.2(5) . . ?
C2_4 C1_4 C4_4 108.9(6) . . ?
C3_4 C1_4 C4_4 108.3(5) . . ?
F2_4 C2_4 F1_4 108.9(7) . . ?
F2_4 C2_4 F3_4 107.4(6) . . ?
F1_4 C2_4 F3_4 106.2(6) . . ?
F2_4 C2_4 C1_4 113.7(6) . . ?
F1_4 C2_4 C1_4 110.9(6) . . ?
F3_4 C2_4 C1_4 109.5(6) . . ?
F4_4 C3_4 F6_4 108.2(6) . . ?
F4_4 C3_4 F5_4 107.5(6) . . ?
F6_4 C3_4 F5_4 106.5(6) . . ?
F4_4 C3_4 C1_4 112.2(6) . . ?
F6_4 C3_4 C1_4 112.3(6) . . ?
F5_4 C3_4 C1_4 110.0(6) . . ?
F7_4 C4_4 F9_4 107.8(6) . . ?
F7_4 C4_4 F8_4 108.4(6) . . ?
F9_4 C4_4 F8_4 108.1(5) . . ?
F7_4 C4_4 C1_4 111.0(5) . . ?
F9_4 C4_4 C1_4 110.2(6) . . ?
F8_4 C4_4 C1_4 111.1(6) . . ?
C1_3 O1_3 Al05 145.4(4) . . ?
O1_3 C1_3 C4_3 107.0(6) . . ?
O1_3 C1_3 C3_3 111.0(5) . . ?
C4_3 C1_3 C3_3 110.6(6) . . ?
O1_3 C1_3 C2_3 109.9(5) . . ?
C4_3 C1_3 C2_3 109.6(5) . . ?
C3_3 C1_3 C2_3 108.8(6) . . ?
F3_3 C2_3 F1_3 107.2(6) . . ?
F3_3 C2_3 F2_3 108.0(6) . . ?
F1_3 C2_3 F2_3 107.1(6) . . ?
F3_3 C2_3 C1_3 111.3(6) . . ?
F1_3 C2_3 C1_3 110.8(6) . . ?
F2_3 C2_3 C1_3 112.3(6) . . ?
F4_3 C3_3 F6_3 107.9(7) . . ?
F4_3 C3_3 F5_3 107.6(7) . . ?
F6_3 C3_3 F5_3 107.7(8) . . ?
F4_3 C3_3 C1_3 111.0(7) . . ?
F6_3 C3_3 C1_3 111.8(6) . . ?
F5_3 C3_3 C1_3 110.7(7) . . ?
F9_3 C4_3 F7_3 109.0(7) . . ?
F9_3 C4_3 F8_3 108.0(6) . . ?
F7_3 C4_3 F8_3 106.8(6) . . ?
F9_3 C4_3 C1_3 111.5(6) . . ?
F7_3 C4_3 C1_3 110.2(6) . . ?
F8_3 C4_3 C1_3 111.2(6) . . ?
C1_2 O1_2 Al05 147.4(4) . . ?
O1_2 C1_2 C4_2 109.3(6) . . ?
O1_2 C1_2 C2_2 112.4(5) . . ?
C4_2 C1_2 C2_2 110.5(6) . . ?
O1_2 C1_2 C3_2 106.8(5) . . ?
C4_2 C1_2 C3_2 110.1(6) . . ?
C2_2 C1_2 C3_2 107.7(5) . . ?
F3_2 C2_2 F2_2 108.5(6) . . ?
F3_2 C2_2 F1_2 106.1(6) . . ?
F2_2 C2_2 F1_2 106.6(5) . . ?
F3_2 C2_2 C1_2 112.1(6) . . ?
F2_2 C2_2 C1_2 113.6(6) . . ?
F1_2 C2_2 C1_2 109.5(6) . . ?
F5_2 C3_2 F4_2 109.0(6) . . ?
F5_2 C3_2 F6_2 108.6(6) . . ?
F4_2 C3_2 F6_2 105.1(6) . . ?
F5_2 C3_2 C1_2 112.0(6) . . ?
F4_2 C3_2 C1_2 110.1(6) . . ?
F6_2 C3_2 C1_2 111.8(6) . . ?
F9_2 C4_2 F8_2 107.8(7) . . ?
F9_2 C4_2 F7_2 109.1(6) . . ?
F8_2 C4_2 F7_2 107.6(6) . . ?
F9_2 C4_2 C1_2 110.5(6) . . ?
F8_2 C4_2 C1_2 112.1(6) . . ?
F7_2 C4_2 C1_2 109.5(6) . . ?
C1_1 O1_1 Al05 146.2(4) . . ?
O1_1 C1_1 C2_1 111.9(5) . . ?
O1_1 C1_1 C3_1 109.4(5) . . ?
C2_1 C1_1 C3_1 109.8(5) . . ?
O1_1 C1_1 C4_1 107.8(5) . . ?
C2_1 C1_1 C4_1 108.8(5) . . ?
C3_1 C1_1 C4_1 109.1(5) . . ?
F1_1 C2_1 F3_1 107.9(5) . . ?
F1_1 C2_1 F2_1 107.8(5) . . ?
F3_1 C2_1 F2_1 107.3(5) . . ?
F1_1 C2_1 C1_1 110.9(5) . . ?
F3_1 C2_1 C1_1 111.5(5) . . ?
F2_1 C2_1 C1_1 111.3(5) . . ?
F5_1 C3_1 F4_1 108.2(5) . . ?
F5_1 C3_1 F6_1 107.4(5) . . ?
F4_1 C3_1 F6_1 107.8(5) . . ?
F5_1 C3_1 C1_1 110.1(5) . . ?
F4_1 C3_1 C1_1 111.1(5) . . ?
F6_1 C3_1 C1_1 112.1(5) . . ?
F7_1 C4_1 F9_1 107.6(6) . . ?
F7_1 C4_1 F8_1 107.8(6) . . ?
F9_1 C4_1 F8_1 108.2(5) . . ?
F7_1 C4_1 C1_1 110.4(5) . . ?
F9_1 C4_1 C1_1 110.7(5) . . ?
F8_1 C4_1 C1_1 111.9(5) . . ?
C6 W1 C1 70.9(3) . . ?
C6 W1 C2 120.2(3) . . ?
C1 W1 C2 75.8(3) . . ?
C6 W1 C3 77.6(3) . . ?
C1 W1 C3 118.0(3) . . ?
C2 W1 C3 76.3(3) . . ?
C6 W1 C4 75.7(3) . . ?
C1 W1 C4 122.0(3) . . ?
C2 W1 C4 160.7(3) . . ?
C3 W1 C4 98.5(2) . . ?
C6 W1 C5 119.1(3) . . ?
C1 W1 C5 76.8(3) . . ?
C2 W1 C5 99.0(3) . . ?
C3 W1 C5 161.8(3) . . ?
C4 W1 C5 80.1(2) . . ?
C6 W1 I1 145.3(2) . . ?
C1 W1 I1 143.8(2) . . ?
C2 W1 I1 80.3(2) . . ?
C3 W1 I1 81.40(18) . . ?
C4 W1 I1 80.53(18) . . ?
C5 W1 I1 80.4(2) . . ?
O1 C1 W1 176.5(7) . . ?
C8 W2 C11 72.0(3) . . ?
C8 W2 C12 121.4(3) . . ?
C11 W2 C12 75.6(3) . . ?
C8 W2 C7 77.8(3) . . ?
C11 W2 C7 119.8(3) . . ?
C12 W2 C7 78.0(3) . . ?
C8 W2 C10 118.0(3) . . ?
C11 W2 C10 75.7(3) . . ?
C12 W2 C10 98.8(3) . . ?
C7 W2 C10 161.9(3) . . ?
C8 W2 C9 74.6(3) . . ?
C11 W2 C9 121.0(3) . . ?
C12 W2 C9 161.4(3) . . ?
C7 W2 C9 98.1(3) . . ?
C10 W2 C9 79.2(3) . . ?
C8 W2 I2 144.26(18) . . ?
C11 W2 I2 143.61(19) . . ?
C12 W2 I2 81.95(19) . . ?
C7 W2 I2 82.0(2) . . ?
C10 W2 I2 79.94(18) . . ?
C9 W2 I2 79.52(19) . . ?
O2 C2 W1 175.8(6) . . ?
O1_4 Al05 O1_3 107.1(2) . . ?
O1_4 Al05 O1_1 107.1(2) . . ?
O1_3 Al05 O1_1 113.7(2) . . ?
O1_4 Al05 O1_2 113.6(2) . . ?
O1_3 Al05 O1_2 107.2(2) . . ?
O1_1 Al05 O1_2 108.2(2) . . ?
O5 C5 W1 173.0(6) . . ?
O4 C4 W1 178.3(6) . . ?
O3 C3 W1 176.1(6) . . ?
O1_7 Al06 O1_5 108.8(2) . . ?
O1_7 Al06 O1_6 112.3(2) . . ?
O1_5 Al06 O1_6 109.0(2) . . ?
O1_7 Al06 O1_8 108.6(2) . . ?
O1_5 Al06 O1_8 111.6(2) . . ?
O1_6 Al06 O1_8 106.6(2) . . ?
O6 C6 W1 177.8(7) . . ?
O12 C12 W2 178.1(6) . . ?
O11 C11 W2 176.9(6) . . ?
O10 C10 W2 178.3(6) . . ?
O9 C9 W2 176.8(6) . . ?
O8 C8 W2 177.1(6) . . ?
O7 C7 W2 177.8(7) . . ?

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
Al06 O1_8 C1_8 C3_8 62.9(9) . . . . ?
Al06 O1_8 C1_8 C4_8 -176.9(6) . . . . ?
Al06 O1_8 C1_8 C2_8 -57.1(9) . . . . ?
O1_8 C1_8 C2_8 F3_8 81.5(7) . . . . ?
C3_8 C1_8 C2_8 F3_8 -39.8(7) . . . . ?
C4_8 C1_8 C2_8 F3_8 -158.8(5) . . . . ?
O1_8 C1_8 C2_8 F1_8 -37.1(7) . . . . ?
C3_8 C1_8 C2_8 F1_8 -158.4(5) . . . . ?
C4_8 C1_8 C2_8 F1_8 82.7(6) . . . . ?
O1_8 C1_8 C2_8 F2_8 -156.8(5) . . . . ?
C3_8 C1_8 C2_8 F2_8 81.9(7) . . . . ?
C4_8 C1_8 C2_8 F2_8 -37.0(7) . . . . ?
O1_8 C1_8 C3_8 F4_8 72.4(7) . . . . ?
C4_8 C1_8 C3_8 F4_8 -47.1(7) . . . . ?
C2_8 C1_8 C3_8 F4_8 -165.5(5) . . . . ?
O1_8 C1_8 C3_8 F5_8 -46.0(8) . . . . ?
C4_8 C1_8 C3_8 F5_8 -165.5(5) . . . . ?
C2_8 C1_8 C3_8 F5_8 76.2(7) . . . . ?
O1_8 C1_8 C3_8 F6_8 -166.2(5) . . . . ?
C4_8 C1_8 C3_8 F6_8 74.3(7) . . . . ?
C2_8 C1_8 C3_8 F6_8 -44.0(7) . . . . ?
O1_8 C1_8 C4_8 F7_8 -44.0(7) . . . . ?
C3_8 C1_8 C4_8 F7_8 76.5(7) . . . . ?
C2_8 C1_8 C4_8 F7_8 -165.6(5) . . . . ?
O1_8 C1_8 C4_8 F9_8 75.7(7) . . . . ?
C3_8 C1_8 C4_8 F9_8 -163.8(5) . . . . ?
C2_8 C1_8 C4_8 F9_8 -45.9(7) . . . . ?
O1_8 C1_8 C4_8 F8_8 -163.7(5) . . . . ?
C3_8 C1_8 C4_8 F8_8 -43.2(7) . . . . ?
C2_8 C1_8 C4_8 F8_8 74.7(7) . . . . ?
Al06 O1_7 C1_7 C2_7 175.9(6) . . . . ?
Al06 O1_7 C1_7 C4_7 56.0(10) . . . . ?
Al06 O1_7 C1_7 C3_7 -64.8(10) . . . . ?
O1_7 C1_7 C2_7 F1_7 -76.1(7) . . . . ?
C4_7 C1_7 C2_7 F1_7 45.1(7) . . . . ?
C3_7 C1_7 C2_7 F1_7 163.2(6) . . . . ?
O1_7 C1_7 C2_7 F3_7 42.8(7) . . . . ?
C4_7 C1_7 C2_7 F3_7 164.0(5) . . . . ?
C3_7 C1_7 C2_7 F3_7 -77.9(7) . . . . ?
O1_7 C1_7 C2_7 F2_7 162.9(6) . . . . ?
C4_7 C1_7 C2_7 F2_7 -75.9(7) . . . . ?
C3_7 C1_7 C2_7 F2_7 42.2(8) . . . . ?
O1_7 C1_7 C3_7 F6_7 166.0(6) . . . . ?
C2_7 C1_7 C3_7 F6_7 -75.3(7) . . . . ?
C4_7 C1_7 C3_7 F6_7 43.3(8) . . . . ?
O1_7 C1_7 C3_7 F5_7 -72.5(7) . . . . ?
C2_7 C1_7 C3_7 F5_7 46.2(7) . . . . ?
C4_7 C1_7 C3_7 F5_7 164.8(5) . . . . ?
O1_7 C1_7 C3_7 F4_7 44.2(7) . . . . ?
C2_7 C1_7 C3_7 F4_7 162.9(6) . . . . ?
C4_7 C1_7 C3_7 F4_7 -78.4(7) . . . . ?
O1_7 C1_7 C4_7 F9_7 38.1(8) . . . . ?
C2_7 C1_7 C4_7 F9_7 -81.0(7) . . . . ?
C3_7 C1_7 C4_7 F9_7 160.6(5) . . . . ?
O1_7 C1_7 C4_7 F7_7 -81.9(7) . . . . ?
C2_7 C1_7 C4_7 F7_7 159.0(5) . . . . ?
C3_7 C1_7 C4_7 F7_7 40.6(7) . . . . ?
O1_7 C1_7 C4_7 F8_7 156.9(6) . . . . ?
C2_7 C1_7 C4_7 F8_7 37.8(8) . . . . ?
C3_7 C1_7 C4_7 F8_7 -80.7(7) . . . . ?
Al06 O1_6 C1_6 C4_6 -40.0(11) . . . . ?
Al06 O1_6 C1_6 C2_6 82.1(9) . . . . ?
Al06 O1_6 C1_6 C3_6 -159.7(6) . . . . ?
O1_6 C1_6 C2_6 F3_6 41.9(8) . . . . ?
C4_6 C1_6 C2_6 F3_6 164.8(6) . . . . ?
C3_6 C1_6 C2_6 F3_6 -75.3(7) . . . . ?
O1_6 C1_6 C2_6 F1_6 -77.1(7) . . . . ?
C4_6 C1_6 C2_6 F1_6 45.8(7) . . . . ?
C3_6 C1_6 C2_6 F1_6 165.7(6) . . . . ?
O1_6 C1_6 C2_6 F2_6 163.5(6) . . . . ?
C4_6 C1_6 C2_6 F2_6 -73.6(7) . . . . ?
C3_6 C1_6 C2_6 F2_6 46.3(8) . . . . ?
O1_6 C1_6 C3_6 F4_6 45.0(7) . . . . ?
C4_6 C1_6 C3_6 F4_6 -75.8(7) . . . . ?
C2_6 C1_6 C3_6 F4_6 163.9(6) . . . . ?
O1_6 C1_6 C3_6 F6_6 166.1(6) . . . . ?
C4_6 C1_6 C3_6 F6_6 45.3(8) . . . . ?
C2_6 C1_6 C3_6 F6_6 -75.0(7) . . . . ?
O1_6 C1_6 C3_6 F5_6 -72.8(7) . . . . ?
C4_6 C1_6 C3_6 F5_6 166.4(6) . . . . ?
C2_6 C1_6 C3_6 F5_6 46.1(7) . . . . ?
O1_6 C1_6 C4_6 F8_6 167.3(6) . . . . ?
C2_6 C1_6 C4_6 F8_6 45.1(8) . . . . ?
C3_6 C1_6 C4_6 F8_6 -74.4(8) . . . . ?
O1_6 C1_6 C4_6 F9_6 45.9(8) . . . . ?
C2_6 C1_6 C4_6 F9_6 -76.3(7) . . . . ?
C3_6 C1_6 C4_6 F9_6 164.2(6) . . . . ?
O1_6 C1_6 C4_6 F7_6 -72.8(7) . . . . ?
C2_6 C1_6 C4_6 F7_6 165.1(6) . . . . ?
C3_6 C1_6 C4_6 F7_6 45.6(7) . . . . ?
Al06 O1_5 C1_5 C4_5 -45.8(11) . . . . ?
Al06 O1_5 C1_5 C3_5 -166.4(7) . . . . ?
Al06 O1_5 C1_5 C2_5 75.7(10) . . . . ?
O1_5 C1_5 C2_5 F3_5 73.1(7) . . . . ?
C4_5 C1_5 C2_5 F3_5 -163.2(5) . . . . ?
C3_5 C1_5 C2_5 F3_5 -44.9(7) . . . . ?
O1_5 C1_5 C2_5 F1_5 -46.2(7) . . . . ?
C4_5 C1_5 C2_5 F1_5 77.5(7) . . . . ?
C3_5 C1_5 C2_5 F1_5 -164.2(6) . . . . ?
O1_5 C1_5 C2_5 F2_5 -165.6(5) . . . . ?
C4_5 C1_5 C2_5 F2_5 -41.9(7) . . . . ?
C3_5 C1_5 C2_5 F2_5 76.3(7) . . . . ?
O1_5 C1_5 C3_5 F5_5 -43.7(8) . . . . ?
C4_5 C1_5 C3_5 F5_5 -166.5(6) . . . . ?
C2_5 C1_5 C3_5 F5_5 75.5(7) . . . . ?
O1_5 C1_5 C3_5 F6_5 -165.1(6) . . . . ?
C4_5 C1_5 C3_5 F6_5 72.2(8) . . . . ?
C2_5 C1_5 C3_5 F6_5 -45.9(8) . . . . ?
O1_5 C1_5 C3_5 F4_5 74.7(7) . . . . ?
C4_5 C1_5 C3_5 F4_5 -48.0(7) . . . . ?
C2_5 C1_5 C3_5 F4_5 -166.1(5) . . . . ?
O1_5 C1_5 C4_5 F7_5 -40.4(8) . . . . ?
C3_5 C1_5 C4_5 F7_5 79.8(7) . . . . ?
C2_5 C1_5 C4_5 F7_5 -162.7(5) . . . . ?
O1_5 C1_5 C4_5 F9_5 78.3(7) . . . . ?
C3_5 C1_5 C4_5 F9_5 -161.6(5) . . . . ?
C2_5 C1_5 C4_5 F9_5 -44.0(7) . . . . ?
O1_5 C1_5 C4_5 F8_5 -161.2(6) . . . . ?
C3_5 C1_5 C4_5 F8_5 -41.0(8) . . . . ?
C2_5 C1_5 C4_5 F8_5 76.6(7) . . . . ?
Al05 O1_4 C1_4 C2_4 62.6(10) . . . . ?
Al05 O1_4 C1_4 C3_4 -176.9(6) . . . . ?
Al05 O1_4 C1_4 C4_4 -58.8(10) . . . . ?
O1_4 C1_4 C2_4 F2_4 -167.1(6) . . . . ?
C3_4 C1_4 C2_4 F2_4 74.3(8) . . . . ?
C4_4 C1_4 C2_4 F2_4 -44.3(8) . . . . ?
O1_4 C1_4 C2_4 F1_4 -44.0(8) . . . . ?
C3_4 C1_4 C2_4 F1_4 -162.6(6) . . . . ?
C4_4 C1_4 C2_4 F1_4 78.7(7) . . . . ?
O1_4 C1_4 C2_4 F3_4 72.8(7) . . . . ?
C3_4 C1_4 C2_4 F3_4 -45.7(7) . . . . ?
C4_4 C1_4 C2_4 F3_4 -164.4(6) . . . . ?
O1_4 C1_4 C3_4 F4_4 77.5(7) . . . . ?
C2_4 C1_4 C3_4 F4_4 -161.4(6) . . . . ?
C4_4 C1_4 C3_4 F4_4 -42.4(7) . . . . ?
O1_4 C1_4 C3_4 F6_4 -160.4(5) . . . . ?
C2_4 C1_4 C3_4 F6_4 -39.4(8) . . . . ?
C4_4 C1_4 C3_4 F6_4 79.7(7) . . . . ?
O1_4 C1_4 C3_4 F5_4 -42.0(7) . . . . ?
C2_4 C1_4 C3_4 F5_4 79.0(7) . . . . ?
C4_4 C1_4 C3_4 F5_4 -161.9(6) . . . . ?
O1_4 C1_4 C4_4 F7_4 -40.5(8) . . . . ?
C2_4 C1_4 C4_4 F7_4 -163.3(6) . . . . ?
C3_4 C1_4 C4_4 F7_4 76.8(7) . . . . ?
O1_4 C1_4 C4_4 F9_4 78.9(7) . . . . ?
C2_4 C1_4 C4_4 F9_4 -43.9(7) . . . . ?
C3_4 C1_4 C4_4 F9_4 -163.8(5) . . . . ?
O1_4 C1_4 C4_4 F8_4 -161.3(6) . . . . ?
C2_4 C1_4 C4_4 F8_4 75.9(7) . . . . ?
C3_4 C1_4 C4_4 F8_4 -44.0(7) . . . . ?
Al05 O1_3 C1_3 C4_3 -177.8(6) . . . . ?
Al05 O1_3 C1_3 C3_3 61.5(10) . . . . ?
Al05 O1_3 C1_3 C2_3 -58.9(9) . . . . ?
O1_3 C1_3 C2_3 F3_3 47.0(8) . . . . ?
C4_3 C1_3 C2_3 F3_3 164.3(6) . . . . ?
C3_3 C1_3 C2_3 F3_3 -74.7(7) . . . . ?
O1_3 C1_3 C2_3 F1_3 -72.2(7) . . . . ?
C4_3 C1_3 C2_3 F1_3 45.1(7) . . . . ?
C3_3 C1_3 C2_3 F1_3 166.1(5) . . . . ?
O1_3 C1_3 C2_3 F2_3 168.1(6) . . . . ?
C4_3 C1_3 C2_3 F2_3 -74.6(7) . . . . ?
C3_3 C1_3 C2_3 F2_3 46.5(8) . . . . ?
O1_3 C1_3 C3_3 F4_3 41.1(9) . . . . ?
C4_3 C1_3 C3_3 F4_3 -77.4(8) . . . . ?
C2_3 C1_3 C3_3 F4_3 162.1(6) . . . . ?
O1_3 C1_3 C3_3 F6_3 161.7(7) . . . . ?
C4_3 C1_3 C3_3 F6_3 43.1(10) . . . . ?
C2_3 C1_3 C3_3 F6_3 -77.3(9) . . . . ?
O1_3 C1_3 C3_3 F5_3 -78.3(8) . . . . ?
C4_3 C1_3 C3_3 F5_3 163.1(6) . . . . ?
C2_3 C1_3 C3_3 F5_3 42.7(8) . . . . ?
O1_3 C1_3 C4_3 F9_3 45.0(7) . . . . ?
C3_3 C1_3 C4_3 F9_3 166.0(6) . . . . ?
C2_3 C1_3 C4_3 F9_3 -74.1(7) . . . . ?
O1_3 C1_3 C4_3 F7_3 -76.2(7) . . . . ?
C3_3 C1_3 C4_3 F7_3 44.8(8) . . . . ?
C2_3 C1_3 C4_3 F7_3 164.7(6) . . . . ?
O1_3 C1_3 C4_3 F8_3 165.6(6) . . . . ?
C3_3 C1_3 C4_3 F8_3 -73.4(8) . . . . ?
C2_3 C1_3 C4_3 F8_3 46.5(8) . . . . ?
Al05 O1_2 C1_2 C4_2 -110.0(8) . . . . ?
Al05 O1_2 C1_2 C2_2 13.1(11) . . . . ?
Al05 O1_2 C1_2 C3_2 131.0(7) . . . . ?
O1_2 C1_2 C2_2 F3_2 37.6(8) . . . . ?
C4_2 C1_2 C2_2 F3_2 160.0(6) . . . . ?
C3_2 C1_2 C2_2 F3_2 -79.7(7) . . . . ?
O1_2 C1_2 C2_2 F2_2 161.0(6) . . . . ?
C4_2 C1_2 C2_2 F2_2 -76.6(8) . . . . ?
C3_2 C1_2 C2_2 F2_2 43.7(8) . . . . ?
O1_2 C1_2 C2_2 F1_2 -80.0(7) . . . . ?
C4_2 C1_2 C2_2 F1_2 42.5(8) . . . . ?
C3_2 C1_2 C2_2 F1_2 162.7(6) . . . . ?
O1_2 C1_2 C3_2 F5_2 -78.8(7) . . . . ?
C4_2 C1_2 C3_2 F5_2 162.6(6) . . . . ?
C2_2 C1_2 C3_2 F5_2 42.1(8) . . . . ?
O1_2 C1_2 C3_2 F4_2 42.6(8) . . . . ?
C4_2 C1_2 C3_2 F4_2 -75.9(7) . . . . ?
C2_2 C1_2 C3_2 F4_2 163.6(6) . . . . ?
O1_2 C1_2 C3_2 F6_2 159.0(6) . . . . ?
C4_2 C1_2 C3_2 F6_2 40.4(8) . . . . ?
C2_2 C1_2 C3_2 F6_2 -80.1(7) . . . . ?
O1_2 C1_2 C4_2 F9_2 45.4(8) . . . . ?
C2_2 C1_2 C4_2 F9_2 -78.8(7) . . . . ?
C3_2 C1_2 C4_2 F9_2 162.4(6) . . . . ?
O1_2 C1_2 C4_2 F8_2 165.7(6) . . . . ?
C2_2 C1_2 C4_2 F8_2 41.5(9) . . . . ?
C3_2 C1_2 C4_2 F8_2 -77.3(8) . . . . ?
O1_2 C1_2 C4_2 F7_2 -74.9(7) . . . . ?
C2_2 C1_2 C4_2 F7_2 160.9(6) . . . . ?
C3_2 C1_2 C4_2 F7_2 42.1(8) . . . . ?
Al05 O1_1 C1_1 C2_1 -19.6(10) . . . . ?
Al05 O1_1 C1_1 C3_1 102.3(8) . . . . ?
Al05 O1_1 C1_1 C4_1 -139.2(6) . . . . ?
O1_1 C1_1 C2_1 F1_1 -39.7(7) . . . . ?
C3_1 C1_1 C2_1 F1_1 -161.4(5) . . . . ?
C4_1 C1_1 C2_1 F1_1 79.3(6) . . . . ?
O1_1 C1_1 C2_1 F3_1 80.6(6) . . . . ?
C3_1 C1_1 C2_1 F3_1 -41.1(7) . . . . ?
C4_1 C1_1 C2_1 F3_1 -160.4(5) . . . . ?
O1_1 C1_1 C2_1 F2_1 -159.7(5) . . . . ?
C3_1 C1_1 C2_1 F2_1 78.6(6) . . . . ?
C4_1 C1_1 C2_1 F2_1 -40.7(7) . . . . ?
O1_1 C1_1 C3_1 F5_1 -46.6(7) . . . . ?
C2_1 C1_1 C3_1 F5_1 76.6(6) . . . . ?
C4_1 C1_1 C3_1 F5_1 -164.3(5) . . . . ?
O1_1 C1_1 C3_1 F4_1 73.2(6) . . . . ?
C2_1 C1_1 C3_1 F4_1 -163.6(5) . . . . ?
C4_1 C1_1 C3_1 F4_1 -44.4(7) . . . . ?
O1_1 C1_1 C3_1 F6_1 -166.1(5) . . . . ?
C2_1 C1_1 C3_1 F6_1 -42.9(7) . . . . ?
C4_1 C1_1 C3_1 F6_1 76.3(7) . . . . ?
O1_1 C1_1 C4_1 F7_1 -41.4(7) . . . . ?
C2_1 C1_1 C4_1 F7_1 -162.9(5) . . . . ?
C3_1 C1_1 C4_1 F7_1 77.3(6) . . . . ?
O1_1 C1_1 C4_1 F9_1 77.7(7) . . . . ?
C2_1 C1_1 C4_1 F9_1 -43.8(7) . . . . ?
C3_1 C1_1 C4_1 F9_1 -163.6(5) . . . . ?
O1_1 C1_1 C4_1 F8_1 -161.5(5) . . . . ?
C2_1 C1_1 C4_1 F8_1 77.0(7) . . . . ?
C3_1 C1_1 C4_1 F8_1 -42.8(7) . . . . ?
C1_4 O1_4 Al05 O1_3 37.9(9) . . . . ?
C1_4 O1_4 Al05 O1_1 160.3(8) . . . . ?
C1_4 O1_4 Al05 O1_2 -80.3(8) . . . . ?
C1_3 O1_3 Al05 O1_4 -164.7(7) . . . . ?
C1_3 O1_3 Al05 O1_1 77.1(8) . . . . ?
C1_3 O1_3 Al05 O1_2 -42.5(8) . . . . ?
C1_1 O1_1 Al05 O1_4 -38.3(8) . . . . ?
C1_1 O1_1 Al05 O1_3 79.9(8) . . . . ?
C1_1 O1_1 Al05 O1_2 -161.2(7) . . . . ?
C1_2 O1_2 Al05 O1_4 -76.8(8) . . . . ?
C1_2 O1_2 Al05 O1_3 165.1(8) . . . . ?
C1_2 O1_2 Al05 O1_1 42.1(8) . . . . ?
C1_7 O1_7 Al06 O1_5 -148.9(8) . . . . ?
C1_7 O1_7 Al06 O1_6 90.4(8) . . . . ?
C1_7 O1_7 Al06 O1_8 -27.1(8) . . . . ?
C1_5 O1_5 Al06 O1_7 35.1(9) . . . . ?
C1_5 O1_5 Al06 O1_6 157.8(8) . . . . ?
C1_5 O1_5 Al06 O1_8 -84.8(9) . . . . ?
C1_6 O1_6 Al06 O1_7 75.5(8) . . . . ?
C1_6 O1_6 Al06 O1_5 -45.1(9) . . . . ?
C1_6 O1_6 Al06 O1_8 -165.7(8) . . . . ?
C1_8 O1_8 Al06 O1_7 158.0(7) . . . . ?
C1_8 O1_8 Al06 O1_5 -82.0(8) . . . . ?
C1_8 O1_8 Al06 O1_6 36.9(8) . . . . ?

_refine_diff_density_max         4.912
_refine_diff_density_min         -2.188
_refine_diff_density_rms         0.177

####################################################################### 
# 
# 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_p-1_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1952386'
loop_
_audit_author_name
_audit_author_address
'Jan Bohnenberger'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_p-1_a               
;
PROBLEM: Check Calcd Resid. Dens.  0.84A   From I005            5.60 eA-3
RESPONSE: A better absorption correction would have been necessary here.
;
_vrf_PLAT971_p-1_a_2             
;
PROBLEM: Check Calcd Resid. Dens.  0.90A   From I006            4.89 eA-3
RESPONSE: A better absorption correction would have been necessary here.
;
_vrf_PLAT971_p-1_a_3             
;
PROBLEM: Check Calcd Resid. Dens.  0.96A   From I003            4.06 eA-3
RESPONSE: A better absorption correction would have been necessary here.
;
_vrf_PLAT097_p-1_a               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       5.74 eA-3
RESPONSE: A better absorption correction would have been necessary here.
;
_vrf_PLAT213_p-1_a               
;
PROBLEM: Atom F8_14           has ADP max/min Ratio .....        4.5 prolat
RESPONSE: A better absorption correction would have been necessary here.
;
_vrf_PLAT220_p-1_a               
;
PROBLEM: Non-Solvent  Resd 1  F   Ueq(max)/Ueq(min) Range        6.2 Ratio
RESPONSE: A better absorption correction would have been necessary here.
;
_vrf_PLAT220_p-1_a_2             
;
PROBLEM: Non-Solvent  Resd 2  F   Ueq(max)/Ueq(min) Range        8.2 Ratio
RESPONSE: A better absorption correction would have been necessary here.
;
_vrf_PLAT934_p-1_a               
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          4 Check
RESPONSE: A better absorption correction would have been necessary here.
;
_vrf_PLAT971_p-1_a_4             
;
PROBLEM: Check Calcd Resid. Dens.  0.86A   From I004            3.48 eA-3
RESPONSE: A better absorption correction would have been necessary here.
;
_vrf_PLAT971_p-1_a_5             
;
PROBLEM: Check Calcd Resid. Dens.  0.88A   From I001            3.36 eA-3
RESPONSE: A better absorption correction would have been necessary here.
;
_vrf_PLAT971_p-1_a_6             
;
PROBLEM: Check Calcd Resid. Dens.  0.67A   From Mo09            3.31 eA-3
RESPONSE: A better absorption correction would have been necessary here.
;
_vrf_PLAT971_p-1_a_7             
;
PROBLEM: Check Calcd Resid. Dens.  0.73A   From Mo0C            3.22 eA-3
RESPONSE: A better absorption correction would have been necessary here.
;
_vrf_PLAT971_p-1_a_8             
;
PROBLEM: Check Calcd Resid. Dens.  0.71A   From Mo0B            3.16 eA-3
RESPONSE: A better absorption correction would have been necessary here.
;
_vrf_PLAT971_p-1_a_9             
;
PROBLEM: Check Calcd Resid. Dens.  0.61A   From Mo0A            2.78 eA-3
RESPONSE: A better absorption correction would have been necessary here.
;
# Added during the CSD deposition process: Monday 09 September 2019 12:46 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 Al2 F55 O6, C8 I2 Mo2 O8'
_chemical_formula_sum            'C96 Al6 F165 I6 Mo6 O42'
_chemical_formula_weight         6458.88

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'
O O 0.0106 0.0060 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   13.3850(11)
_cell_length_b                   21.4285(17)
_cell_length_c                   31.305(3)
_cell_angle_alpha                85.822(3)
_cell_angle_beta                 81.782(3)
_cell_angle_gamma                83.840(3)
_cell_volume                     8820.3(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9741
_cell_measurement_theta_min      4.672
_cell_measurement_theta_max      51.119

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.432
_exptl_crystal_F_000             6090
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.740
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6665
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart ApexII Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            220441
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         0.658
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             40469
_reflns_number_gt                29678
_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       'APEX2 v2013..6-2'
_computing_cell_refinement       'SAINT V8.38A (1, 2016)'
_computing_data_reduction        'SAINT V8.38A (1, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  ShelXle-861
_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)+(0.0595P)²+135.8593P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         40469
_refine_ls_number_parameters     2893
_refine_ls_number_restraints     37017
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.1822
_refine_ls_wR_factor_gt          0.1668
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      0.898
_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
O1_21 O -0.0079(4) 0.6186(2) 0.53478(18) 0.0205(12) Uani 1 1 d D U . . .
C1_21 C -0.0063(5) 0.6802(3) 0.5211(2) 0.0188(14) Uani 1 1 d D U . . .
C2_21 C 0.0704(6) 0.7113(3) 0.5436(3) 0.0327(19) Uani 1 1 d D U . . .
F1_21 F 0.0347(6) 0.7238(3) 0.58371(19) 0.0559(19) Uani 1 1 d D U . . .
F2_21 F 0.0944(5) 0.7666(2) 0.5230(2) 0.0459(16) Uani 1 1 d D U . . .
F3_21 F 0.1561(4) 0.6744(2) 0.5451(2) 0.0409(14) Uani 1 1 d D U . . .
C3_21 C 0.0259(6) 0.6873(4) 0.4716(2) 0.0254(16) Uani 1 1 d D U . . .
F4_21 F -0.0144(5) 0.6443(3) 0.45211(18) 0.0401(14) Uani 1 1 d D U . . .
F5_21 F 0.1254(4) 0.6766(3) 0.46125(18) 0.0360(13) Uani 1 1 d D U . . .
F6_21 F -0.0032(4) 0.7442(2) 0.45497(17) 0.0333(12) Uani 1 1 d D U . . .
C4_21 C -0.1139(6) 0.7134(4) 0.5330(3) 0.036(2) Uani 1 1 d D U . . .
F7_21 F -0.1750(4) 0.6971(3) 0.5069(2) 0.0514(17) Uani 1 1 d D U . . .
F8_21 F -0.1152(5) 0.7753(2) 0.5298(2) 0.0516(18) Uani 1 1 d D U . . .
F9_21 F -0.1514(5) 0.6959(3) 0.5732(2) 0.058(2) Uani 1 1 d D U . . .
O1_20 O 0.0310(5) 0.5062(3) 0.58378(17) 0.0227(12) Uani 1 1 d D U . . .
C1_20 C 0.0328(5) 0.5072(3) 0.6266(2) 0.0226(15) Uani 1 1 d D U . . .
C2_20 C -0.0391(7) 0.5633(4) 0.6464(3) 0.047(2) Uani 1 1 d D U . . .
F1_20 F 0.0066(7) 0.6168(3) 0.6370(2) 0.073(2) Uani 1 1 d D U . . .
F2_20 F -0.0598(5) 0.5534(4) 0.68957(17) 0.0559(19) Uani 1 1 d D U . . .
F3_20 F -0.1258(5) 0.5684(4) 0.6308(2) 0.0573(19) Uani 1 1 d D U . . .
C3_20 C -0.0016(7) 0.4449(4) 0.6493(3) 0.042(2) Uani 1 1 d D U . . .
F4_20 F 0.0430(6) 0.3966(3) 0.6269(2) 0.0499(17) Uani 1 1 d D U . . .
F5_20 F -0.1037(5) 0.4480(4) 0.6533(2) 0.059(2) Uani 1 1 d D U . . .
F6_20 F 0.0278(6) 0.4362(3) 0.68884(19) 0.057(2) Uani 1 1 d D U . . .
C4_20 C 0.1419(7) 0.5148(5) 0.6354(3) 0.045(2) Uani 1 1 d D U . . .
F7_20 F 0.1985(5) 0.4578(4) 0.6299(2) 0.0591(19) Uani 1 1 d D U . . .
F8_20 F 0.1456(5) 0.5343(3) 0.67474(18) 0.0484(17) Uani 1 1 d D U . . .
F9_20 F 0.1842(5) 0.5586(3) 0.60723(19) 0.0479(17) Uani 1 1 d D U . . .
O1_19 O 0.5242(5) 1.1720(3) 0.57274(18) 0.0284(14) Uani 1 1 d D U . . .
C1_19 C 0.5305(5) 1.2041(3) 0.5338(2) 0.0198(15) Uani 1 1 d D U . . .
C2_19 C 0.4771(7) 1.1703(4) 0.5023(2) 0.0352(19) Uani 1 1 d D U . . .
F1_19 F 0.5331(6) 1.1177(3) 0.4898(2) 0.065(2) Uani 1 1 d D U . . .
F2_19 F 0.4599(5) 1.2061(3) 0.46717(18) 0.0521(18) Uani 1 1 d D U . . .
F3_19 F 0.3875(5) 1.1548(3) 0.5224(2) 0.0454(16) Uani 1 1 d D U . . .
C3_19 C 0.4825(6) 1.2730(4) 0.5374(3) 0.0322(18) Uani 1 1 d D U . . .
F4_19 F 0.5040(5) 1.2953(3) 0.5726(2) 0.0511(17) Uani 1 1 d D U . . .
F5_19 F 0.3823(4) 1.2758(3) 0.5385(2) 0.0485(17) Uani 1 1 d D U . . .
F6_19 F 0.5184(4) 1.3094(3) 0.50321(19) 0.0400(14) Uani 1 1 d D U . . .
C4_19 C 0.6446(6) 1.2044(4) 0.5152(2) 0.0347(19) Uani 1 1 d D U . . .
F7_19 F 0.6873(5) 1.2452(3) 0.5352(2) 0.0523(17) Uani 1 1 d D U . . .
F8_19 F 0.6585(5) 1.2206(3) 0.47280(17) 0.0431(15) Uani 1 1 d D U . . .
F9_19 F 0.6948(5) 1.1476(3) 0.5206(2) 0.058(2) Uani 1 1 d D U . . .
O1_18 O 0.3350(4) 1.1941(3) 0.62288(19) 0.0267(13) Uani 1 1 d D U . . .
C1_18 C 0.2462(5) 1.2154(4) 0.6461(2) 0.0283(17) Uani 1 1 d D U . . .
C2_18 C 0.2628(6) 1.2755(4) 0.6681(3) 0.037(2) Uani 1 1 d D U . . .
F1_18 F 0.3134(5) 1.2598(3) 0.7021(2) 0.0496(17) Uani 1 1 d D U . . .
F2_18 F 0.1756(4) 1.3075(3) 0.6834(2) 0.0499(17) Uani 1 1 d D U . . .
F3_18 F 0.3167(5) 1.3135(3) 0.6412(2) 0.0536(17) Uani 1 1 d D U . . .
C3_18 C 0.1658(6) 1.2318(4) 0.6149(3) 0.0337(19) Uani 1 1 d D U . . .
F4_18 F 0.1678(5) 1.1853(3) 0.5883(2) 0.0525(18) Uani 1 1 d D U . . .
F5_18 F 0.1845(5) 1.2844(3) 0.5910(2) 0.0511(16) Uani 1 1 d D U . . .
F6_18 F 0.0725(4) 1.2422(3) 0.6356(2) 0.0448(16) Uani 1 1 d D U . . .
C4_18 C 0.2103(6) 1.1645(4) 0.6807(2) 0.0307(18) Uani 1 1 d D U . . .
F7_18 F 0.1725(5) 1.1191(3) 0.6640(2) 0.0475(16) Uani 1 1 d D U . . .
F8_18 F 0.1394(5) 1.1880(3) 0.7113(2) 0.0526(18) Uani 1 1 d D U . . .
F9_18 F 0.2884(4) 1.1386(3) 0.70031(19) 0.0455(15) Uani 1 1 d D U . . .
O1_17 O 0.4574(5) 1.0740(3) 0.6305(2) 0.0279(14) Uani 1 1 d D U . . .
C1_17 C 0.4463(5) 1.0147(3) 0.6223(2) 0.0210(15) Uani 1 1 d D U . . .
C2_17 C 0.3812(6) 1.0128(4) 0.5845(2) 0.0265(17) Uani 1 1 d D U . . .
F1_17 F 0.3059(4) 1.0590(2) 0.58724(18) 0.0314(12) Uani 1 1 d D U . . .
F2_17 F 0.3414(4) 0.9590(2) 0.58484(18) 0.0342(13) Uani 1 1 d D U . . .
F3_17 F 0.4386(4) 1.0217(3) 0.54652(16) 0.0361(13) Uani 1 1 d D U . . .
C3_17 C 0.5507(6) 0.9788(4) 0.6101(3) 0.0307(18) Uani 1 1 d D U . . .
F4_17 F 0.5986(4) 0.9642(3) 0.64465(19) 0.0415(14) Uani 1 1 d D U . . .
F5_17 F 0.6105(4) 1.0126(3) 0.58214(19) 0.0414(14) Uani 1 1 d D U . . .
F6_17 F 0.5424(5) 0.9244(3) 0.5924(2) 0.0458(16) Uani 1 1 d D U . . .
C4_17 C 0.3903(6) 0.9829(4) 0.6641(2) 0.0298(18) Uani 1 1 d D U . . .
F7_17 F 0.4244(5) 0.9984(3) 0.69869(17) 0.0466(16) Uani 1 1 d D U . . .
F8_17 F 0.4002(5) 0.9205(3) 0.6635(2) 0.0464(16) Uani 1 1 d D U . . .
F9_17 F 0.2911(4) 1.0012(3) 0.66784(19) 0.0425(15) Uani 1 1 d D U . . .
O1_16 O 0.5475(5) 1.2824(3) 0.6988(2) 0.0290(14) Uani 1 1 d D U . . .
C1_16 C 0.5601(5) 1.3414(3) 0.7080(2) 0.0248(16) Uani 1 1 d D U . . .
C2_16 C 0.6314(6) 1.3414(4) 0.7436(3) 0.0298(18) Uani 1 1 d D U . . .
F1_16 F 0.5820(5) 1.3286(3) 0.78240(19) 0.0482(16) Uani 1 1 d D U . . .
F2_16 F 0.6702(4) 1.3954(3) 0.7442(2) 0.0403(14) Uani 1 1 d D U . . .
F3_16 F 0.7077(4) 1.2967(3) 0.7371(2) 0.0413(14) Uani 1 1 d D U . . .
C3_16 C 0.6082(7) 1.3776(4) 0.6663(3) 0.038(2) Uani 1 1 d D U . . .
F4_16 F 0.5664(6) 1.3661(3) 0.6327(2) 0.060(2) Uani 1 1 d D U . . .
F5_16 F 0.7072(5) 1.3601(3) 0.6590(2) 0.0564(18) Uani 1 1 d D U . . .
F6_16 F 0.5966(6) 1.4399(3) 0.6698(2) 0.0555(18) Uani 1 1 d D U . . .
C4_16 C 0.4567(6) 1.3768(4) 0.7247(3) 0.0336(19) Uani 1 1 d D U . . .
F7_16 F 0.4013(5) 1.3932(3) 0.6923(2) 0.0449(16) Uani 1 1 d D U . . .
F8_16 F 0.4666(5) 1.4285(3) 0.7440(2) 0.0545(19) Uani 1 1 d D U . . .
F9_16 F 0.4024(5) 1.3397(3) 0.7528(2) 0.0530(17) Uani 1 1 d D U . . .
O1_15 O 0.6867(4) 1.1688(3) 0.69939(19) 0.0270(14) Uani 1 1 d D U . . .
C1_15 C 0.7744(5) 1.1510(3) 0.6744(2) 0.0220(15) Uani 1 1 d D U . . .
C2_15 C 0.7605(6) 1.0902(4) 0.6525(3) 0.0284(17) Uani 1 1 d D U . . .
F1_15 F 0.7140(5) 1.0496(3) 0.6801(2) 0.0474(16) Uani 1 1 d D U . . .
F2_15 F 0.8473(4) 1.0605(3) 0.63521(19) 0.0381(14) Uani 1 1 d D U . . .
F3_15 F 0.7044(4) 1.1036(3) 0.61997(19) 0.0385(14) Uani 1 1 d D U . . .
C3_15 C 0.8008(6) 1.2030(4) 0.6390(2) 0.0285(17) Uani 1 1 d D U . . .
F4_15 F 0.8397(4) 1.2494(2) 0.65413(19) 0.0377(13) Uani 1 1 d D U . . .
F5_15 F 0.7146(5) 1.2292(3) 0.62368(19) 0.0415(14) Uani 1 1 d D U . . .
F6_15 F 0.8639(5) 1.1825(3) 0.6059(2) 0.0514(18) Uani 1 1 d D U . . .
C4_15 C 0.8606(6) 1.1373(4) 0.7028(3) 0.0298(18) Uani 1 1 d D U . . .
F7_15 F 0.8575(5) 1.1822(3) 0.72963(19) 0.0427(15) Uani 1 1 d D U . . .
F8_15 F 0.9522(4) 1.1344(4) 0.6786(2) 0.0552(18) Uani 1 1 d D U . . .
F9_15 F 0.8546(5) 1.0826(3) 0.7248(2) 0.0544(18) Uani 1 1 d D U . . .
O1_14 O 0.4955(5) 1.1750(3) 0.75033(19) 0.0344(16) Uani 1 1 d D U . . .
C1_14 C 0.4907(5) 1.1413(3) 0.7885(2) 0.0236(16) Uani 1 1 d D U . . .
C2_14 C 0.3768(7) 1.1364(5) 0.8058(3) 0.057(3) Uani 1 1 d D U . . .
F1_14 F 0.3238(7) 1.1914(4) 0.8007(4) 0.119(4) Uani 1 1 d D U . . .
F2_14 F 0.3652(6) 1.1190(4) 0.8482(2) 0.077(3) Uani 1 1 d D U . . .
F3_14 F 0.3404(5) 1.0944(4) 0.7843(3) 0.076(2) Uani 1 1 d D U . . .
C3_14 C 0.5436(6) 1.0732(4) 0.7842(3) 0.037(2) Uani 1 1 d D U . . .
F4_14 F 0.6435(4) 1.0745(4) 0.7807(3) 0.076(3) Uani 1 1 d D U . . .
F5_14 F 0.5251(7) 1.0517(4) 0.7483(3) 0.077(2) Uani 1 1 d D U . . .
F6_14 F 0.5125(5) 1.0347(3) 0.8169(2) 0.0541(18) Uani 1 1 d D U . . .
C4_14 C 0.5416(8) 1.1747(5) 0.8205(3) 0.067(3) Uani 1 1 d D U . . .
F7_14 F 0.6294(7) 1.1931(4) 0.8013(2) 0.084(3) Uani 1 1 d D U . . .
F8_14 F 0.5593(8) 1.1374(4) 0.8549(2) 0.096(3) Uani 1 1 d D U . . .
F9_14 F 0.4792(10) 1.2256(4) 0.8330(3) 0.135(5) Uani 1 1 d D U . . .
O1_12 O 0.1788(4) 0.5450(3) 0.5121(2) 0.0242(13) Uani 1 1 d D U . . .
C1_12 C 0.2651(5) 0.5180(3) 0.4905(2) 0.0223(15) Uani 1 1 d D U . . .
C2_12 C 0.2993(6) 0.4551(4) 0.5144(2) 0.0275(17) Uani 1 1 d D U . . .
F1_12 F 0.3404(4) 0.4642(3) 0.54901(17) 0.0352(13) Uani 1 1 d D U . . .
F2_12 F 0.3680(4) 0.4195(3) 0.48885(18) 0.0393(14) Uani 1 1 d D U . . .
F3_12 F 0.2205(4) 0.4221(3) 0.52681(19) 0.0367(13) Uani 1 1 d D U . . .
C3_12 C 0.2464(6) 0.5051(4) 0.4440(2) 0.0284(17) Uani 1 1 d D U . . .
F4_12 F 0.1898(5) 0.5531(3) 0.42780(18) 0.0391(14) Uani 1 1 d D U . . .
F5_12 F 0.1971(4) 0.4535(3) 0.44521(18) 0.0337(12) Uani 1 1 d D U . . .
F6_12 F 0.3318(4) 0.4967(3) 0.41718(17) 0.0354(13) Uani 1 1 d D U . . .
C4_12 C 0.3478(6) 0.5641(4) 0.4877(3) 0.0293(17) Uani 1 1 d D U . . .
F7_12 F 0.3264(4) 0.6132(3) 0.4607(2) 0.0425(15) Uani 1 1 d D U . . .
F8_12 F 0.4394(4) 0.5389(3) 0.4735(2) 0.0439(15) Uani 1 1 d D U . . .
F9_12 F 0.3489(4) 0.5862(3) 0.52651(18) 0.0391(14) Uani 1 1 d D U . . .
O1_10 O 0.8212(4) 0.7839(3) 0.83388(17) 0.0154(11) Uani 1 1 d D U . . .
C1_10 C 0.7198(5) 0.7990(3) 0.8361(2) 0.0145(13) Uani 1 1 d D U . . .
C2_10 C 0.6966(5) 0.8708(3) 0.8252(2) 0.0215(15) Uani 1 1 d D U . . .
F1_10 F 0.7569(4) 0.9030(2) 0.84358(19) 0.0363(13) Uani 1 1 d D U . . .
F2_10 F 0.6012(4) 0.8915(3) 0.83943(19) 0.0349(13) Uani 1 1 d D U . . .
F3_10 F 0.7132(4) 0.8846(2) 0.78286(16) 0.0285(11) Uani 1 1 d D U . . .
C3_10 C 0.6779(5) 0.7611(3) 0.8030(2) 0.0193(15) Uani 1 1 d D U . . .
F4_10 F 0.6759(4) 0.7013(2) 0.81681(17) 0.0293(12) Uani 1 1 d D U . . .
F5_10 F 0.7367(4) 0.7632(2) 0.76495(15) 0.0245(11) Uani 1 1 d D U . . .
F6_10 F 0.5844(4) 0.7842(3) 0.79651(17) 0.0301(12) Uani 1 1 d D U . . .
C4_10 C 0.6691(5) 0.7814(3) 0.8823(2) 0.0207(15) Uani 1 1 d D U . . .
F7_10 F 0.7104(4) 0.7262(2) 0.89672(17) 0.0308(12) Uani 1 1 d D U . . .
F8_10 F 0.5696(4) 0.7775(3) 0.88371(17) 0.0361(14) Uani 1 1 d D U . . .
F9_10 F 0.6805(4) 0.8245(3) 0.90990(16) 0.0327(12) Uani 1 1 d D U . . .
O1_9 O 1.0185(4) 0.7212(2) 0.81017(19) 0.0186(12) Uani 1 1 d D U . . .
C1_9 C 1.0281(5) 0.6575(3) 0.8142(2) 0.0140(13) Uani 1 1 d D U . . .
C2_9 C 1.0025(6) 0.6302(4) 0.7730(2) 0.0294(18) Uani 1 1 d D U . . .
F1_9 F 0.9187(5) 0.6611(3) 0.7607(2) 0.0453(16) Uani 1 1 d D U . . .
F2_9 F 0.9871(5) 0.5695(2) 0.7794(2) 0.0458(16) Uani 1 1 d D U . . .
F3_9 F 1.0773(5) 0.6362(3) 0.73990(17) 0.0459(15) Uani 1 1 d D U . . .
C3_9 C 1.1402(5) 0.6360(3) 0.8200(2) 0.0195(15) Uani 1 1 d D U . . .
F4_9 F 1.1583(4) 0.6497(2) 0.85878(16) 0.0287(11) Uani 1 1 d D U . . .
F5_9 F 1.2036(4) 0.6662(2) 0.79063(18) 0.0309(12) Uani 1 1 d D U . . .
F6_9 F 1.1633(4) 0.5745(2) 0.81578(17) 0.0282(11) Uani 1 1 d D U . . .
C4_9 C 0.9570(5) 0.6336(3) 0.8544(2) 0.0207(15) Uani 1 1 d D U . . .
F7_9 F 0.9570(4) 0.6689(3) 0.88732(16) 0.0352(13) Uani 1 1 d D U . . .
F8_9 F 0.9851(4) 0.5739(2) 0.86688(18) 0.0337(13) Uani 1 1 d D U . . .
F9_9 F 0.8629(4) 0.6365(2) 0.8452(2) 0.0368(14) Uani 1 1 d D U . . .
O1_8 O 0.9335(4) 0.8186(3) 0.75366(16) 0.0190(12) Uani 1 1 d D U . . .
C1_8 C 0.9714(5) 0.8424(3) 0.7146(2) 0.0171(14) Uani 1 1 d D U . . .
C2_8 C 1.0846(5) 0.8529(4) 0.7140(2) 0.0257(16) Uani 1 1 d D U . . .
F1_8 F 1.0938(4) 0.9025(3) 0.73603(18) 0.0340(13) Uani 1 1 d D U . . .
F2_8 F 1.1337(4) 0.8614(3) 0.67426(17) 0.0405(15) Uani 1 1 d D U . . .
F3_8 F 1.1333(4) 0.8031(3) 0.73298(19) 0.0376(13) Uani 1 1 d D U . . .
C3_8 C 0.9615(6) 0.7971(4) 0.6793(2) 0.0289(17) Uani 1 1 d D U . . .
F4_8 F 0.8702(4) 0.7758(3) 0.68573(18) 0.0391(14) Uani 1 1 d D U . . .
F5_8 F 1.0308(5) 0.7483(3) 0.6801(2) 0.0455(15) Uani 1 1 d D U . . .
F6_8 F 0.9734(5) 0.8257(3) 0.63958(16) 0.0377(14) Uani 1 1 d D U . . .
C4_8 C 0.9096(6) 0.9065(3) 0.7049(2) 0.0255(16) Uani 1 1 d D U . . .
F7_8 F 0.8190(4) 0.8981(3) 0.69478(18) 0.0356(13) Uani 1 1 d D U . . .
F8_8 F 0.9582(5) 0.9402(3) 0.67231(19) 0.0432(15) Uani 1 1 d D U . . .
F9_8 F 0.8957(4) 0.9408(2) 0.73924(19) 0.0370(13) Uani 1 1 d D U . . .
O1_7 O 0.9673(4) 0.9629(2) 0.85734(19) 0.0188(11) Uani 1 1 d D U . . .
C1_7 C 0.9582(5) 1.0261(3) 0.8508(2) 0.0166(14) Uani 1 1 d D U . . .
C2_7 C 0.9855(6) 1.0561(3) 0.8907(2) 0.0281(17) Uani 1 1 d D U . . .
F1_7 F 0.9120(5) 1.0519(3) 0.92440(16) 0.0387(14) Uani 1 1 d D U . . .
F2_7 F 0.9987(5) 1.1174(2) 0.88239(18) 0.0394(15) Uani 1 1 d D U . . .
F3_7 F 1.0708(4) 1.0271(3) 0.90231(18) 0.0384(14) Uani 1 1 d D U . . .
C3_7 C 1.0265(5) 1.0484(3) 0.8095(2) 0.0194(15) Uani 1 1 d D U . . .
F4_7 F 1.0299(4) 1.0090(2) 0.77844(16) 0.0305(12) Uani 1 1 d D U . . .
F5_7 F 1.1212(4) 1.0507(2) 0.81757(18) 0.0309(12) Uani 1 1 d D U . . .
F6_7 F 0.9936(4) 1.1057(2) 0.79395(16) 0.0283(11) Uani 1 1 d D U . . .
C4_7 C 0.8454(5) 1.0466(3) 0.8456(2) 0.0237(16) Uani 1 1 d D U . . .
F7_7 F 0.8260(4) 1.0295(3) 0.80797(17) 0.0332(12) Uani 1 1 d D U . . .
F8_7 F 0.8230(4) 1.1090(2) 0.84719(19) 0.0373(14) Uani 1 1 d D U . . .
F9_7 F 0.7826(4) 1.0196(2) 0.87660(17) 0.0304(12) Uani 1 1 d D U . . .
O1_6 O 1.1651(4) 0.9044(3) 0.83026(17) 0.0165(11) Uani 1 1 d D U . . .
C1_6 C 1.2670(5) 0.8902(3) 0.8286(2) 0.0190(14) Uani 1 1 d D U . . .
C2_6 C 1.2913(6) 0.8189(3) 0.8395(2) 0.0253(16) Uani 1 1 d D U . . .
F1_6 F 1.2762(4) 0.8051(2) 0.88178(16) 0.0280(11) Uani 1 1 d D U . . .
F2_6 F 1.3877(4) 0.7988(3) 0.82510(19) 0.0372(13) Uani 1 1 d D U . . .
F3_6 F 1.2321(4) 0.7860(3) 0.82136(19) 0.0355(13) Uani 1 1 d D U . . .
C3_6 C 1.3180(6) 0.9079(4) 0.7823(2) 0.0291(17) Uani 1 1 d D U . . .
F4_6 F 1.2746(4) 0.9629(3) 0.76752(17) 0.0347(13) Uani 1 1 d D U . . .
F5_6 F 1.3067(4) 0.8644(3) 0.75480(17) 0.0342(13) Uani 1 1 d D U . . .
F6_6 F 1.4165(4) 0.9130(3) 0.78089(18) 0.0388(14) Uani 1 1 d D U . . .
C4_6 C 1.3080(5) 0.9294(4) 0.8613(2) 0.0234(16) Uani 1 1 d D U . . .
F7_6 F 1.3083(4) 0.9891(3) 0.84727(18) 0.0369(13) Uani 1 1 d D U . . .
F8_6 F 1.4021(4) 0.9078(3) 0.86779(18) 0.0349(13) Uani 1 1 d D U . . .
F9_6 F 1.2491(4) 0.9275(2) 0.89948(15) 0.0280(11) Uani 1 1 d D U . . .
O1_5 O 1.0573(4) 0.8635(3) 0.90984(17) 0.0194(12) Uani 1 1 d D U . . .
C1_5 C 1.0212(5) 0.8395(3) 0.9493(2) 0.0165(14) Uani 1 1 d D U . . .
C2_5 C 0.9070(5) 0.8297(4) 0.9507(2) 0.0248(16) Uani 1 1 d D U . . .
F1_5 F 0.8575(4) 0.8802(3) 0.9334(2) 0.0414(15) Uani 1 1 d D U . . .
F2_5 F 0.8606(4) 0.8193(3) 0.99073(17) 0.0392(14) Uani 1 1 d D U . . .
F3_5 F 0.8968(4) 0.7814(3) 0.92797(18) 0.0351(13) Uani 1 1 d D U . . .
C3_5 C 1.0832(6) 0.7753(3) 0.9579(2) 0.0238(16) Uani 1 1 d D U . . .
F4_5 F 1.1747(4) 0.7834(3) 0.96671(19) 0.0342(13) Uani 1 1 d D U . . .
F5_5 F 1.0944(4) 0.7419(2) 0.92371(19) 0.0367(13) Uani 1 1 d D U . . .
F6_5 F 1.0376(5) 0.7418(3) 0.99127(19) 0.0410(15) Uani 1 1 d D U . . .
C4_5 C 1.0315(6) 0.8857(4) 0.9840(2) 0.0270(17) Uani 1 1 d D U . . .
F7_5 F 1.1247(4) 0.9042(3) 0.97844(18) 0.0399(14) Uani 1 1 d D U . . .
F8_5 F 1.0153(5) 0.8586(3) 1.02397(16) 0.0466(16) Uani 1 1 d D U . . .
F9_5 F 0.9672(5) 0.9364(3) 0.9820(2) 0.0475(16) Uani 1 1 d D U . . .
O1_4 O 0.5215(4) 0.5122(3) 0.91277(16) 0.0182(11) Uani 1 1 d D U . . .
C1_4 C 0.5280(5) 0.5383(3) 0.8718(2) 0.0145(13) Uani 1 1 d D U . . .
C2_4 C 0.6412(5) 0.5509(3) 0.8576(2) 0.0205(15) Uani 1 1 d D U . . .
F1_4 F 0.6634(4) 0.5979(2) 0.87886(16) 0.0280(11) Uani 1 1 d D U . . .
F2_4 F 0.6599(4) 0.5660(3) 0.81526(15) 0.0308(12) Uani 1 1 d D U . . .
F3_4 F 0.7035(4) 0.5006(2) 0.86660(17) 0.0316(12) Uani 1 1 d D U . . .
C3_4 C 0.4971(6) 0.4933(4) 0.8408(2) 0.0318(18) Uani 1 1 d D U . . .
F4_4 F 0.4130(5) 0.4675(3) 0.8590(2) 0.0441(15) Uani 1 1 d D U . . .
F5_4 F 0.5692(5) 0.4463(3) 0.8321(2) 0.0486(16) Uani 1 1 d D U . . .
F6_4 F 0.4772(5) 0.5222(3) 0.80317(17) 0.0464(16) Uani 1 1 d D U . . .
C4_4 C 0.4599(5) 0.6018(3) 0.8700(2) 0.0211(15) Uani 1 1 d D U . . .
F7_4 F 0.3631(4) 0.5912(3) 0.87024(18) 0.0357(14) Uani 1 1 d D U . . .
F8_4 F 0.4850(4) 0.6375(2) 0.83417(16) 0.0317(12) Uani 1 1 d D U . . .
F9_4 F 0.4646(4) 0.6344(2) 0.90345(17) 0.0349(13) Uani 1 1 d D U . . .
O1_3 O 0.3262(4) 0.5224(2) 0.96252(17) 0.0142(10) Uani 1 1 d D U . . .
C1_3 C 0.2257(5) 0.5190(3) 0.9742(2) 0.0146(13) Uani 1 1 d D U . . .
C2_3 C 0.1724(5) 0.5866(3) 0.9792(2) 0.0213(15) Uani 1 1 d D U . . .
F1_3 F 0.1852(4) 0.6092(2) 1.01662(16) 0.0265(11) Uani 1 1 d D U . . .
F2_3 F 0.0722(3) 0.5898(3) 0.9778(2) 0.0334(13) Uani 1 1 d D U . . .
F3_3 F 0.2111(4) 0.6257(2) 0.94792(17) 0.0265(11) Uani 1 1 d D U . . .
C3_3 C 0.1802(5) 0.4881(3) 0.9385(2) 0.0189(15) Uani 1 1 d D U . . .
F4_3 F 0.2402(3) 0.4368(2) 0.92566(16) 0.0217(10) Uani 1 1 d D U . . .
F5_3 F 0.1744(4) 0.5273(2) 0.90370(16) 0.0312(12) Uani 1 1 d D U . . .
F6_3 F 0.0883(4) 0.4706(2) 0.95207(18) 0.0296(12) Uani 1 1 d D U . . .
C4_3 C 0.2054(5) 0.4800(3) 1.0177(2) 0.0188(15) Uani 1 1 d D U . . .
F7_3 F 0.2232(4) 0.4190(2) 1.01225(16) 0.0259(11) Uani 1 1 d D U . . .
F8_3 F 0.1107(4) 0.4904(2) 1.03714(17) 0.0285(12) Uani 1 1 d D U . . .
F9_3 F 0.2667(4) 0.4947(3) 1.04495(16) 0.0301(12) Uani 1 1 d D U . . .
O1_2 O 0.4403(4) 0.4025(2) 0.95754(19) 0.0186(12) Uani 1 1 d D U . . .
C1_2 C 0.4809(5) 0.3422(3) 0.9615(2) 0.0144(13) Uani 1 1 d D U . . .
C2_2 C 0.4692(6) 0.3092(3) 0.9204(2) 0.0279(17) Uani 1 1 d D U . . .
F1_2 F 0.3768(4) 0.3221(3) 0.90963(18) 0.0365(13) Uani 1 1 d D U . . .
F2_2 F 0.4858(5) 0.2466(2) 0.92608(19) 0.0379(14) Uani 1 1 d D U . . .
F3_2 F 0.5357(5) 0.3273(3) 0.88723(17) 0.0415(14) Uani 1 1 d D U . . .
C3_2 C 0.5948(5) 0.3395(3) 0.9670(2) 0.0220(15) Uani 1 1 d D U . . .
F4_2 F 0.6048(4) 0.3541(3) 1.00673(16) 0.0288(12) Uani 1 1 d D U . . .
F5_2 F 0.6403(4) 0.3809(3) 0.93927(18) 0.0362(13) Uani 1 1 d D U . . .
F6_2 F 0.6437(4) 0.2824(2) 0.9606(2) 0.0349(13) Uani 1 1 d D U . . .
C4_2 C 0.4209(5) 0.3096(3) 1.0016(2) 0.0212(15) Uani 1 1 d D U . . .
F7_2 F 0.4080(4) 0.3454(3) 1.03507(16) 0.0304(12) Uani 1 1 d D U . . .
F8_2 F 0.4696(4) 0.2547(2) 1.01363(19) 0.0375(14) Uani 1 1 d D U . . .
F9_2 F 0.3296(4) 0.2979(2) 0.99365(18) 0.0289(12) Uani 1 1 d D U . . .
I001 I 0.95387(5) 1.41644(3) 0.87604(2) 0.02420(13) Uani 1 1 d . . . . .
I002 I 0.45139(5) 0.01436(3) 1.06987(2) 0.02395(13) Uani 1 1 d . . . . .
I003 I 0.42972(5) 0.70525(3) 0.73283(2) 0.02405(13) Uani 1 1 d . . . . .
I004 I 0.57753(5) 0.65648(3) 0.60140(2) 0.02575(13) Uani 1 1 d . . . . .
I005 I 0.03899(5) 0.90576(3) 0.47359(2) 0.02424(13) Uani 1 1 d . . . . .
I006 I 1.07265(5) 1.24539(3) 0.80575(2) 0.02507(13) Uani 1 1 d . . . . .
Mo07 Mo 0.55831(5) 0.06016(3) 0.99595(2) 0.01328(13) Uani 1 1 d . . . . .
Mo08 Mo 0.05096(5) 0.97629(3) 0.54068(2) 0.01345(14) Uani 1 1 d . . . . .
Mo09 Mo 0.95869(5) 1.35767(3) 0.80154(2) 0.01581(14) Uani 1 1 d . . . . .
Mo0A Mo 1.06726(5) 1.30332(3) 0.88005(2) 0.01503(14) Uani 1 1 d . . . . .
Mo0B Mo 0.55876(5) 0.74154(3) 0.66251(2) 0.01514(14) Uani 1 1 d . . . . .
Mo0C Mo 0.44956(5) 0.61858(3) 0.67162(2) 0.01640(14) Uani 1 1 d . . . . .
Al0D Al 0.93859(16) 0.78836(10) 0.80483(7) 0.0085(4) Uani 1 1 d . U . . .
Al0E Al 0.44355(16) 0.48197(10) 0.95520(7) 0.0082(4) Uani 1 1 d . U . . .
Al0F Al 0.05554(17) 0.54486(10) 0.53412(7) 0.0112(4) Uani 1 1 d . U . . .
Al0G Al 1.04928(16) 0.89595(10) 0.85945(7) 0.0094(4) Uani 1 1 d . U . . .
Al0H Al 0.56582(17) 1.20245(11) 0.70470(7) 0.0119(4) Uani 1 1 d . U . . .
Al0I Al 0.45028(17) 1.15306(11) 0.61973(7) 0.0125(4) Uani 1 1 d . U . . .
F00J F 0.500000 0.500000 1.000000 0.0106(11) Uani 1 2 d S U P . .
F00K F 0.000000 0.500000 0.500000 0.0120(12) Uani 1 2 d S U P . .
F00L F 0.9948(3) 0.8427(2) 0.83154(14) 0.0145(9) Uani 1 1 d . U . . .
F00M F 0.5093(3) 1.1780(2) 0.66168(14) 0.0166(9) Uani 1 1 d . U . . .
O1P O 0.9308(6) 1.3183(3) 0.7080(2) 0.0354(16) Uani 1 1 d . U . . .
O04M O 0.8647(5) 1.2412(3) 0.9218(2) 0.0345(16) Uani 1 1 d . U . . .
O04Q O 0.6093(5) 0.1694(3) 1.0511(2) 0.0286(14) Uani 1 1 d . U . . .
O04T O 0.8238(6) 1.4785(3) 0.7688(2) 0.0369(16) Uani 1 1 d . U . . .
O052 O 0.7497(5) 0.6646(3) 0.6998(3) 0.0382(17) Uani 1 1 d . U . . .
O053 O 0.1737(5) 0.8556(3) 0.5799(2) 0.0346(16) Uani 1 1 d . U . . .
O054 O 0.3590(5) 0.1451(3) 0.9732(3) 0.0423(19) Uani 1 1 d . U . . .
O057 O -0.1602(5) 0.9311(3) 0.5890(2) 0.0354(16) Uani 1 1 d . U . . .
O05D O 1.1119(5) 1.3341(3) 0.9735(2) 0.0299(15) Uani 1 1 d . U . . .
O05E O 1.2673(5) 1.3682(4) 0.8377(2) 0.044(2) Uani 1 1 d . U . . .
O05G O 0.3703(5) 0.8125(3) 0.6204(2) 0.0382(17) Uani 1 1 d . U . . .
O05I O 0.6360(6) 0.5454(3) 0.7145(3) 0.0430(19) Uani 1 1 d . U . . .
O05L O 0.0919(5) 1.0245(3) 0.6298(2) 0.0310(15) Uani 1 1 d . U . . .
O05M O 0.5814(5) 0.8616(3) 0.7143(2) 0.0327(15) Uani 1 1 d . U . . .
O05O O 0.7575(5) -0.0232(3) 1.0209(3) 0.0428(19) Uani 1 1 d . U . . .
O05S O 0.6926(5) 0.1451(3) 0.9274(2) 0.0355(16) Uani 1 1 d . U . . .
O05U O 0.2615(5) 1.0245(4) 0.4948(2) 0.048(2) Uani 1 1 d . U . . .
O05W O 0.4309(5) 0.5016(3) 0.6171(2) 0.0342(16) Uani 1 1 d . U . . .
O05X O 0.2565(6) 0.6905(3) 0.6331(3) 0.048(2) Uani 1 1 d . U . . .
O05Y O 1.1983(6) 1.1788(4) 0.9104(2) 0.045(2) Uani 1 1 d . U . . .
O05Z O 0.7096(6) 0.8180(3) 0.5957(3) 0.0417(19) Uani 1 1 d . U . . .
O060 O 1.1572(6) 1.4251(4) 0.7605(2) 0.044(2) Uani 1 1 d . U . . .
O061 O 0.3004(5) 0.5399(3) 0.7383(2) 0.0381(17) Uani 1 1 d . U . . .
O063 O 0.7589(5) 1.2918(4) 0.8413(2) 0.048(2) Uani 1 1 d . U . . .
C066 C -0.0874(6) 0.9469(4) 0.5713(3) 0.0194(16) Uani 1 1 d . U . . .
C068 C 0.9350(6) 1.2624(4) 0.9067(3) 0.0190(16) Uani 1 1 d . U . . .
C06A C 0.6447(7) 0.1131(4) 0.9506(3) 0.0214(17) Uani 1 1 d . U . . .
C06F C 1.0886(7) 1.4013(5) 0.7750(3) 0.0277(19) Uani 1 1 d . U . . .
C06I C 0.8693(7) 1.4366(4) 0.7813(3) 0.0234(17) Uani 1 1 d . U . . .
C06K C 0.8285(7) 1.3149(5) 0.8279(3) 0.0272(19) Uani 1 1 d . U . . .
C06M C 0.1307(7) 0.8967(4) 0.5654(3) 0.0223(17) Uani 1 1 d . U . . .
C06W C 0.1868(7) 1.0068(5) 0.5099(3) 0.0262(19) Uani 1 1 d . U . . .
C06X C 1.1526(7) 1.2223(4) 0.8986(3) 0.0236(17) Uani 1 1 d . U . . .
C070 C 0.3541(7) 0.5691(4) 0.7155(3) 0.0243(17) Uani 1 1 d . U . . .
C073 C 0.6888(7) 0.0043(4) 1.0118(3) 0.0241(18) Uani 1 1 d . U . . .
C074 C 0.5713(7) 0.5716(4) 0.6992(3) 0.0248(18) Uani 1 1 d . U . . .
C075 C 0.6572(7) 0.7901(4) 0.6186(3) 0.0235(17) Uani 1 1 d . U . . .
C079 C 0.4284(7) 0.1152(4) 0.9810(3) 0.0235(17) Uani 1 1 d . U . . .
C07H C 0.3241(7) 0.6661(4) 0.6464(3) 0.0265(18) Uani 1 1 d . U . . .
C07J C 0.9416(7) 1.3311(4) 0.7416(3) 0.0254(18) Uani 1 1 d . U . . .
C07M C 0.6819(7) 0.6914(4) 0.6875(3) 0.0248(18) Uani 1 1 d . U . . .
C07O C 0.4355(7) 0.7876(4) 0.6354(3) 0.0226(17) Uani 1 1 d . U . . .
C07T C 0.0758(6) 1.0094(4) 0.5979(3) 0.0185(15) Uani 1 1 d . U . . .
C07U C 0.5902(6) 0.1305(4) 1.0325(3) 0.0201(16) Uani 1 1 d . U . . .
C07Z C 1.0939(7) 1.3254(4) 0.9402(3) 0.0225(17) Uani 1 1 d . U . . .
C080 C 0.4393(7) 0.5431(4) 0.6357(3) 0.0235(17) Uani 1 1 d . U . . .
C084 C 1.1971(7) 1.3449(5) 0.8522(3) 0.0281(19) Uani 1 1 d . U . . .
C08E C 0.5724(7) 0.8185(4) 0.6970(3) 0.0228(17) Uani 1 1 d . 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
O1_21 C1_21 1.360(8) . ?
O1_21 Al0F 1.711(6) . ?
C1_21 C4_21 1.545(9) . ?
C1_21 C3_21 1.549(8) . ?
C1_21 C2_21 1.554(9) . ?
C2_21 F1_21 1.315(9) . ?
C2_21 F3_21 1.326(9) . ?
C2_21 F2_21 1.353(8) . ?
C3_21 F5_21 1.325(8) . ?
C3_21 F6_21 1.331(8) . ?
C3_21 F4_21 1.338(8) . ?
C4_21 F8_21 1.322(8) . ?
C4_21 F7_21 1.324(9) . ?
C4_21 F9_21 1.328(9) . ?
O1_20 C1_20 1.345(8) . ?
O1_20 Al0F 1.713(6) . ?
C1_20 C3_20 1.550(9) . ?
C1_20 C4_20 1.551(9) . ?
C1_20 C2_20 1.565(9) . ?
C2_20 F3_20 1.313(9) . ?
C2_20 F2_20 1.345(9) . ?
C2_20 F1_20 1.350(10) . ?
C3_20 F4_20 1.332(9) . ?
C3_20 F6_20 1.346(9) . ?
C3_20 F5_20 1.349(9) . ?
C4_20 F8_20 1.339(9) . ?
C4_20 F9_20 1.352(9) . ?
C4_20 F7_20 1.374(10) . ?
O1_19 C1_19 1.351(8) . ?
O1_19 Al0I 1.700(6) . ?
C1_19 C3_19 1.552(9) . ?
C1_19 C4_19 1.555(9) . ?
C1_19 C2_19 1.556(9) . ?
C2_19 F2_19 1.329(8) . ?
C2_19 F1_19 1.335(9) . ?
C2_19 F3_19 1.334(9) . ?
C3_19 F4_19 1.313(9) . ?
C3_19 F5_19 1.332(8) . ?
C3_19 F6_19 1.340(8) . ?
C4_19 F7_19 1.332(9) . ?
C4_19 F9_19 1.337(9) . ?
C4_19 F8_19 1.338(8) . ?
O1_18 C1_18 1.354(8) . ?
O1_18 Al0I 1.686(6) . ?
C1_18 C4_18 1.543(9) . ?
C1_18 C3_18 1.552(9) . ?
C1_18 C2_18 1.555(9) . ?
C2_18 F3_18 1.322(9) . ?
C2_18 F2_18 1.334(9) . ?
C2_18 F1_18 1.344(9) . ?
C3_18 F6_18 1.326(8) . ?
C3_18 F5_18 1.333(9) . ?
C3_18 F4_18 1.340(9) . ?
C4_18 F7_18 1.318(8) . ?
C4_18 F8_18 1.332(8) . ?
C4_18 F9_18 1.336(9) . ?
O1_17 C1_17 1.343(8) . ?
O1_17 Al0I 1.699(6) . ?
C1_17 C3_17 1.533(9) . ?
C1_17 C4_17 1.560(9) . ?
C1_17 C2_17 1.574(9) . ?
C2_17 F2_17 1.319(8) . ?
C2_17 F3_17 1.333(8) . ?
C2_17 F1_17 1.334(8) . ?
C3_17 F5_17 1.327(8) . ?
C3_17 F4_17 1.336(8) . ?
C3_17 F6_17 1.349(8) . ?
C4_17 F7_17 1.311(8) . ?
C4_17 F8_17 1.330(9) . ?
C4_17 F9_17 1.335(9) . ?
O1_16 C1_16 1.349(8) . ?
O1_16 Al0H 1.705(6) . ?
C1_16 C4_16 1.546(9) . ?
C1_16 C3_16 1.563(9) . ?
C1_16 C2_16 1.567(9) . ?
C2_16 F1_16 1.321(9) . ?
C2_16 F2_16 1.322(8) . ?
C2_16 F3_16 1.328(8) . ?
C3_16 F4_16 1.309(9) . ?
C3_16 F5_16 1.330(9) . ?
C3_16 F6_16 1.339(9) . ?
C4_16 F8_16 1.325(8) . ?
C4_16 F9_16 1.331(9) . ?
C4_16 F7_16 1.347(9) . ?
O1_15 C1_15 1.350(8) . ?
O1_15 Al0H 1.689(6) . ?
C1_15 C4_15 1.546(9) . ?
C1_15 C3_15 1.546(9) . ?
C1_15 C2_15 1.556(9) . ?
C2_15 F1_15 1.320(8) . ?
C2_15 F2_15 1.327(8) . ?
C2_15 F3_15 1.347(8) . ?
C3_15 F6_15 1.309(8) . ?
C3_15 F4_15 1.316(8) . ?
C3_15 F5_15 1.362(9) . ?
C4_15 F7_15 1.317(9) . ?
C4_15 F9_15 1.318(9) . ?
C4_15 F8_15 1.345(8) . ?
O1_14 C1_14 1.348(8) . ?
O1_14 Al0H 1.698(6) . ?
C1_14 C4_14 1.541(9) . ?
C1_14 C2_14 1.555(10) . ?
C1_14 C3_14 1.558(9) . ?
C2_14 F1_14 1.322(10) . ?
C2_14 F3_14 1.332(10) . ?
C2_14 F2_14 1.343(10) . ?
C3_14 F5_14 1.311(9) . ?
C3_14 F6_14 1.318(9) . ?
C3_14 F4_14 1.329(9) . ?
C4_14 F8_14 1.328(10) . ?
C4_14 F7_14 1.328(10) . ?
C4_14 F9_14 1.348(11) . ?
O1_12 C1_12 1.348(8) . ?
O1_12 Al0F 1.695(6) . ?
C1_12 C2_12 1.549(9) . ?
C1_12 C4_12 1.551(9) . ?
C1_12 C3_12 1.559(9) . ?
C2_12 F1_12 1.320(8) . ?
C2_12 F3_12 1.329(8) . ?
C2_12 F2_12 1.340(8) . ?
C3_12 F6_12 1.322(8) . ?
C3_12 F4_12 1.325(8) . ?
C3_12 F5_12 1.344(8) . ?
C4_12 F8_12 1.315(8) . ?
C4_12 F7_12 1.334(9) . ?
C4_12 F9_12 1.337(8) . ?
O1_10 C1_10 1.354(7) . ?
O1_10 Al0D 1.708(5) . ?
C1_10 C4_10 1.546(8) . ?
C1_10 C3_10 1.559(8) . ?
C1_10 C2_10 1.560(8) . ?
C2_10 F1_10 1.329(8) . ?
C2_10 F3_10 1.329(8) . ?
C2_10 F2_10 1.331(8) . ?
C3_10 F4_10 1.325(8) . ?
C3_10 F5_10 1.330(8) . ?
C3_10 F6_10 1.333(8) . ?
C4_10 F7_10 1.327(8) . ?
C4_10 F8_10 1.338(8) . ?
C4_10 F9_10 1.344(8) . ?
O1_9 C1_9 1.356(7) . ?
O1_9 Al0D 1.712(6) . ?
C1_9 C2_9 1.548(8) . ?
C1_9 C3_9 1.553(8) . ?
C1_9 C4_9 1.556(8) . ?
C2_9 F1_9 1.332(8) . ?
C2_9 F2_9 1.335(8) . ?
C2_9 F3_9 1.344(9) . ?
C3_9 F6_9 1.331(8) . ?
C3_9 F4_9 1.331(8) . ?
C3_9 F5_9 1.338(8) . ?
C4_9 F7_9 1.323(8) . ?
C4_9 F9_9 1.325(8) . ?
C4_9 F8_9 1.340(8) . ?
O1_8 C1_8 1.341(7) . ?
O1_8 Al0D 1.691(5) . ?
C1_8 C3_8 1.550(8) . ?
C1_8 C2_8 1.553(8) . ?
C1_8 C4_8 1.559(8) . ?
C2_8 F2_8 1.330(8) . ?
C2_8 F1_8 1.334(8) . ?
C2_8 F3_8 1.336(8) . ?
C3_8 F5_8 1.323(9) . ?
C3_8 F4_8 1.332(8) . ?
C3_8 F6_8 1.343(8) . ?
C4_8 F9_8 1.327(8) . ?
C4_8 F7_8 1.330(8) . ?
C4_8 F8_8 1.338(8) . ?
O1_7 C1_7 1.349(8) . ?
O1_7 Al0G 1.714(6) . ?
C1_7 C3_7 1.550(8) . ?
C1_7 C2_7 1.552(8) . ?
C1_7 C4_7 1.554(8) . ?
C2_7 F3_7 1.325(9) . ?
C2_7 F1_7 1.340(8) . ?
C2_7 F2_7 1.347(8) . ?
C3_7 F4_7 1.326(8) . ?
C3_7 F5_7 1.335(8) . ?
C3_7 F6_7 1.342(8) . ?
C4_7 F7_7 1.327(8) . ?
C4_7 F9_7 1.332(8) . ?
C4_7 F8_7 1.341(8) . ?
O1_6 C1_6 1.360(8) . ?
O1_6 Al0G 1.704(5) . ?
C1_6 C3_6 1.552(8) . ?
C1_6 C2_6 1.552(9) . ?
C1_6 C4_6 1.561(8) . ?
C2_6 F3_6 1.324(8) . ?
C2_6 F1_6 1.327(8) . ?
C2_6 F2_6 1.341(8) . ?
C3_6 F6_6 1.328(8) . ?
C3_6 F4_6 1.337(9) . ?
C3_6 F5_6 1.347(8) . ?
C4_6 F7_6 1.322(8) . ?
C4_6 F8_6 1.332(8) . ?
C4_6 F9_6 1.335(8) . ?
O1_5 C1_5 1.348(8) . ?
O1_5 Al0G 1.690(5) . ?
C1_5 C4_5 1.552(8) . ?
C1_5 C3_5 1.556(8) . ?
C1_5 C2_5 1.559(8) . ?
C2_5 F1_5 1.328(8) . ?
C2_5 F3_5 1.328(8) . ?
C2_5 F2_5 1.333(8) . ?
C3_5 F5_5 1.313(8) . ?
C3_5 F4_5 1.324(8) . ?
C3_5 F6_5 1.334(8) . ?
C4_5 F9_5 1.316(9) . ?
C4_5 F7_5 1.334(8) . ?
C4_5 F8_5 1.338(8) . ?
O1_4 C1_4 1.358(7) . ?
O1_4 Al0E 1.701(5) . ?
C1_4 C3_4 1.542(8) . ?
C1_4 C4_4 1.555(8) . ?
C1_4 C2_4 1.563(8) . ?
C2_4 F1_4 1.328(8) . ?
C2_4 F3_4 1.329(8) . ?
C2_4 F2_4 1.337(7) . ?
C3_4 F5_4 1.332(9) . ?
C3_4 F6_4 1.339(8) . ?
C3_4 F4_4 1.342(8) . ?
C4_4 F9_4 1.313(8) . ?
C4_4 F8_4 1.333(8) . ?
C4_4 F7_4 1.338(8) . ?
O1_3 C1_3 1.350(7) . ?
O1_3 Al0E 1.704(5) . ?
C1_3 C4_3 1.552(8) . ?
C1_3 C2_3 1.553(8) . ?
C1_3 C3_3 1.564(8) . ?
C2_3 F3_3 1.325(8) . ?
C2_3 F1_3 1.340(8) . ?
C2_3 F2_3 1.342(8) . ?
C3_3 F6_3 1.327(8) . ?
C3_3 F5_3 1.332(8) . ?
C3_3 F4_3 1.341(8) . ?
C4_3 F7_3 1.320(8) . ?
C4_3 F8_3 1.330(8) . ?
C4_3 F9_3 1.340(8) . ?
O1_2 C1_2 1.352(7) . ?
O1_2 Al0E 1.703(5) . ?
C1_2 C2_2 1.545(8) . ?
C1_2 C3_2 1.553(8) . ?
C1_2 C4_2 1.554(8) . ?
C2_2 F1_2 1.324(8) . ?
C2_2 F3_2 1.332(8) . ?
C2_2 F2_2 1.339(8) . ?
C3_2 F5_2 1.327(8) . ?
C3_2 F4_2 1.333(8) . ?
C3_2 F6_2 1.339(8) . ?
C4_2 F7_2 1.325(8) . ?
C4_2 F9_2 1.334(8) . ?
C4_2 F8_2 1.339(8) . ?
I001 Mo09 2.7197(9) . ?
I001 Mo0A 2.7231(9) . ?
I002 Mo07 2.7185(9) . ?
I002 Mo07 2.7223(9) 2_657 ?
I003 Mo0B 2.7178(9) . ?
I003 Mo0C 2.7313(9) . ?
I004 Mo0B 2.7051(9) . ?
I004 Mo0C 2.7180(9) . ?
I005 Mo08 2.7079(9) . ?
I005 Mo08 2.7155(9) 2_576 ?
I006 Mo0A 2.7036(9) . ?
I006 Mo09 2.7121(9) . ?
Mo07 C06A 2.053(8) . ?
Mo07 C07U 2.071(8) . ?
Mo07 C079 2.084(9) . ?
Mo07 C073 2.107(9) . ?
Mo07 Mo07 3.1311(13) 2_657 ?
Mo08 C07T 2.056(8) . ?
Mo08 C06M 2.073(8) . ?
Mo08 C06W 2.079(9) . ?
Mo08 C066 2.097(8) . ?
Mo08 Mo08 3.1144(13) 2_576 ?
Mo09 C07J 2.051(9) . ?
Mo09 C06I 2.079(9) . ?
Mo09 C06K 2.092(9) . ?
Mo09 C06F 2.100(9) . ?
Mo09 Mo0A 3.1223(10) . ?
Mo0A C07Z 2.064(9) . ?
Mo0A C06X 2.068(9) . ?
Mo0A C084 2.089(9) . ?
Mo0A C068 2.098(8) . ?
Mo0B C075 2.067(9) . ?
Mo0B C08E 2.073(9) . ?
Mo0B C07O 2.084(9) . ?
Mo0B C07M 2.086(9) . ?
Mo0B Mo0C 3.1239(10) . ?
Mo0C C070 2.054(9) . ?
Mo0C C080 2.061(9) . ?
Mo0C C074 2.082(9) . ?
Mo0C C07H 2.092(9) . ?
Al0D F00L 1.769(5) . ?
Al0E F00J 1.770(2) . ?
Al0F F00K 1.774(2) . ?
Al0G F00L 1.762(5) . ?
Al0H F00M 1.772(5) . ?
Al0I F00M 1.767(5) . ?
O1P C07J 1.139(11) . ?
O04M C068 1.118(10) . ?
O04Q C07U 1.122(10) . ?
O04T C06I 1.109(11) . ?
O052 C07M 1.121(11) . ?
O053 C06M 1.106(10) . ?
O054 C079 1.116(11) . ?
O057 C066 1.123(10) . ?
O05D C07Z 1.133(10) . ?
O05E C084 1.133(11) . ?
O05G C07O 1.118(11) . ?
O05I C074 1.128(11) . ?
O05L C07T 1.128(10) . ?
O05M C08E 1.130(10) . ?
O05O C073 1.099(11) . ?
O05S C06A 1.140(10) . ?
O05U C06W 1.134(11) . ?
O05W C080 1.124(10) . ?
O05X C07H 1.114(11) . ?
O05Y C06X 1.127(11) . ?
O05Z C075 1.118(11) . ?
O060 C06F 1.121(11) . ?
O061 C070 1.141(11) . ?
O063 C06K 1.117(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_21 O1_21 Al0F 146.8(5) . . ?
O1_21 C1_21 C4_21 108.0(6) . . ?
O1_21 C1_21 C3_21 110.8(6) . . ?
C4_21 C1_21 C3_21 109.9(6) . . ?
O1_21 C1_21 C2_21 110.3(6) . . ?
C4_21 C1_21 C2_21 109.6(6) . . ?
C3_21 C1_21 C2_21 108.2(6) . . ?
F1_21 C2_21 F3_21 106.5(7) . . ?
F1_21 C2_21 F2_21 106.3(6) . . ?
F3_21 C2_21 F2_21 107.6(7) . . ?
F1_21 C2_21 C1_21 112.3(7) . . ?
F3_21 C2_21 C1_21 111.7(6) . . ?
F2_21 C2_21 C1_21 112.0(6) . . ?
F5_21 C3_21 F6_21 108.0(6) . . ?
F5_21 C3_21 F4_21 106.0(6) . . ?
F6_21 C3_21 F4_21 108.7(6) . . ?
F5_21 C3_21 C1_21 111.7(6) . . ?
F6_21 C3_21 C1_21 112.3(6) . . ?
F4_21 C3_21 C1_21 109.8(6) . . ?
F8_21 C4_21 F7_21 108.1(7) . . ?
F8_21 C4_21 F9_21 108.5(7) . . ?
F7_21 C4_21 F9_21 107.7(8) . . ?
F8_21 C4_21 C1_21 112.2(7) . . ?
F7_21 C4_21 C1_21 109.7(6) . . ?
F9_21 C4_21 C1_21 110.4(7) . . ?
C1_20 O1_20 Al0F 146.3(5) . . ?
O1_20 C1_20 C3_20 109.4(6) . . ?
O1_20 C1_20 C4_20 109.9(6) . . ?
C3_20 C1_20 C4_20 109.4(6) . . ?
O1_20 C1_20 C2_20 111.5(6) . . ?
C3_20 C1_20 C2_20 108.7(6) . . ?
C4_20 C1_20 C2_20 107.9(6) . . ?
F3_20 C2_20 F2_20 107.3(8) . . ?
F3_20 C2_20 F1_20 110.2(8) . . ?
F2_20 C2_20 F1_20 109.7(7) . . ?
F3_20 C2_20 C1_20 110.2(7) . . ?
F2_20 C2_20 C1_20 110.5(7) . . ?
F1_20 C2_20 C1_20 109.0(7) . . ?
F4_20 C3_20 F6_20 106.7(7) . . ?
F4_20 C3_20 F5_20 112.2(8) . . ?
F6_20 C3_20 F5_20 109.2(7) . . ?
F4_20 C3_20 C1_20 109.7(7) . . ?
F6_20 C3_20 C1_20 110.5(7) . . ?
F5_20 C3_20 C1_20 108.5(7) . . ?
F8_20 C4_20 F9_20 105.5(7) . . ?
F8_20 C4_20 F7_20 110.3(7) . . ?
F9_20 C4_20 F7_20 109.1(8) . . ?
F8_20 C4_20 C1_20 113.5(7) . . ?
F9_20 C4_20 C1_20 110.6(7) . . ?
F7_20 C4_20 C1_20 107.8(7) . . ?
C1_19 O1_19 Al0I 147.3(5) . . ?
O1_19 C1_19 C3_19 111.8(6) . . ?
O1_19 C1_19 C4_19 108.2(6) . . ?
C3_19 C1_19 C4_19 108.9(6) . . ?
O1_19 C1_19 C2_19 109.8(6) . . ?
C3_19 C1_19 C2_19 109.8(6) . . ?
C4_19 C1_19 C2_19 108.4(6) . . ?
F2_19 C2_19 F1_19 108.1(7) . . ?
F2_19 C2_19 F3_19 107.3(7) . . ?
F1_19 C2_19 F3_19 108.4(7) . . ?
F2_19 C2_19 C1_19 112.8(6) . . ?
F1_19 C2_19 C1_19 110.6(7) . . ?
F3_19 C2_19 C1_19 109.5(6) . . ?
F4_19 C3_19 F5_19 109.7(7) . . ?
F4_19 C3_19 F6_19 108.7(7) . . ?
F5_19 C3_19 F6_19 107.6(7) . . ?
F4_19 C3_19 C1_19 109.6(6) . . ?
F5_19 C3_19 C1_19 110.3(6) . . ?
F6_19 C3_19 C1_19 110.9(6) . . ?
F7_19 C4_19 F9_19 108.2(7) . . ?
F7_19 C4_19 F8_19 107.7(7) . . ?
F9_19 C4_19 F8_19 107.1(7) . . ?
F7_19 C4_19 C1_19 110.0(6) . . ?
F9_19 C4_19 C1_19 111.2(7) . . ?
F8_19 C4_19 C1_19 112.5(6) . . ?
C1_18 O1_18 Al0I 150.7(6) . . ?
O1_18 C1_18 C4_18 110.3(6) . . ?
O1_18 C1_18 C3_18 108.6(6) . . ?
C4_18 C1_18 C3_18 109.8(6) . . ?
O1_18 C1_18 C2_18 108.5(6) . . ?
C4_18 C1_18 C2_18 110.0(6) . . ?
C3_18 C1_18 C2_18 109.6(6) . . ?
F3_18 C2_18 F2_18 108.4(7) . . ?
F3_18 C2_18 F1_18 107.6(7) . . ?
F2_18 C2_18 F1_18 106.6(7) . . ?
F3_18 C2_18 C1_18 111.6(7) . . ?
F2_18 C2_18 C1_18 112.4(7) . . ?
F1_18 C2_18 C1_18 110.1(7) . . ?
F6_18 C3_18 F5_18 106.2(7) . . ?
F6_18 C3_18 F4_18 108.7(7) . . ?
F5_18 C3_18 F4_18 108.4(7) . . ?
F6_18 C3_18 C1_18 112.6(7) . . ?
F5_18 C3_18 C1_18 110.4(6) . . ?
F4_18 C3_18 C1_18 110.4(6) . . ?
F7_18 C4_18 F8_18 107.4(7) . . ?
F7_18 C4_18 F9_18 107.6(7) . . ?
F8_18 C4_18 F9_18 107.3(7) . . ?
F7_18 C4_18 C1_18 112.2(6) . . ?
F8_18 C4_18 C1_18 112.3(7) . . ?
F9_18 C4_18 C1_18 109.8(6) . . ?
C1_17 O1_17 Al0I 154.4(6) . . ?
O1_17 C1_17 C3_17 109.7(6) . . ?
O1_17 C1_17 C4_17 108.0(6) . . ?
C3_17 C1_17 C4_17 110.0(6) . . ?
O1_17 C1_17 C2_17 111.5(6) . . ?
C3_17 C1_17 C2_17 109.0(6) . . ?
C4_17 C1_17 C2_17 108.6(6) . . ?
F2_17 C2_17 F3_17 108.5(6) . . ?
F2_17 C2_17 F1_17 108.3(6) . . ?
F3_17 C2_17 F1_17 107.3(6) . . ?
F2_17 C2_17 C1_17 112.5(6) . . ?
F3_17 C2_17 C1_17 109.9(6) . . ?
F1_17 C2_17 C1_17 110.1(6) . . ?
F5_17 C3_17 F4_17 107.0(7) . . ?
F5_17 C3_17 F6_17 108.3(7) . . ?
F4_17 C3_17 F6_17 107.1(7) . . ?
F5_17 C3_17 C1_17 111.6(6) . . ?
F4_17 C3_17 C1_17 111.5(6) . . ?
F6_17 C3_17 C1_17 111.1(6) . . ?
F7_17 C4_17 F8_17 108.5(7) . . ?
F7_17 C4_17 F9_17 108.0(7) . . ?
F8_17 C4_17 F9_17 106.8(7) . . ?
F7_17 C4_17 C1_17 111.0(6) . . ?
F8_17 C4_17 C1_17 112.2(6) . . ?
F9_17 C4_17 C1_17 110.1(6) . . ?
C1_16 O1_16 Al0H 154.3(6) . . ?
O1_16 C1_16 C4_16 110.3(6) . . ?
O1_16 C1_16 C3_16 109.5(6) . . ?
C4_16 C1_16 C3_16 108.9(6) . . ?
O1_16 C1_16 C2_16 111.7(6) . . ?
C4_16 C1_16 C2_16 107.9(6) . . ?
C3_16 C1_16 C2_16 108.5(6) . . ?
F1_16 C2_16 F2_16 108.2(7) . . ?
F1_16 C2_16 F3_16 106.8(7) . . ?
F2_16 C2_16 F3_16 107.9(7) . . ?
F1_16 C2_16 C1_16 110.7(6) . . ?
F2_16 C2_16 C1_16 113.2(6) . . ?
F3_16 C2_16 C1_16 109.9(6) . . ?
F4_16 C3_16 F5_16 109.2(8) . . ?
F4_16 C3_16 F6_16 107.4(7) . . ?
F5_16 C3_16 F6_16 107.4(7) . . ?
F4_16 C3_16 C1_16 111.0(7) . . ?
F5_16 C3_16 C1_16 109.6(7) . . ?
F6_16 C3_16 C1_16 112.2(7) . . ?
F8_16 C4_16 F9_16 108.3(7) . . ?
F8_16 C4_16 F7_16 108.1(7) . . ?
F9_16 C4_16 F7_16 106.3(7) . . ?
F8_16 C4_16 C1_16 112.6(7) . . ?
F9_16 C4_16 C1_16 110.2(6) . . ?
F7_16 C4_16 C1_16 111.1(7) . . ?
C1_15 O1_15 Al0H 150.5(5) . . ?
O1_15 C1_15 C4_15 109.5(6) . . ?
O1_15 C1_15 C3_15 110.3(6) . . ?
C4_15 C1_15 C3_15 110.1(6) . . ?
O1_15 C1_15 C2_15 108.2(6) . . ?
C4_15 C1_15 C2_15 109.5(6) . . ?
C3_15 C1_15 C2_15 109.1(6) . . ?
F1_15 C2_15 F2_15 107.2(7) . . ?
F1_15 C2_15 F3_15 107.4(7) . . ?
F2_15 C2_15 F3_15 106.0(6) . . ?
F1_15 C2_15 C1_15 111.8(6) . . ?
F2_15 C2_15 C1_15 113.3(6) . . ?
F3_15 C2_15 C1_15 110.8(6) . . ?
F6_15 C3_15 F4_15 108.0(7) . . ?
F6_15 C3_15 F5_15 107.5(7) . . ?
F4_15 C3_15 F5_15 105.9(6) . . ?
F6_15 C3_15 C1_15 113.4(6) . . ?
F4_15 C3_15 C1_15 112.0(6) . . ?
F5_15 C3_15 C1_15 109.6(6) . . ?
F7_15 C4_15 F9_15 109.7(7) . . ?
F7_15 C4_15 F8_15 107.2(7) . . ?
F9_15 C4_15 F8_15 106.7(7) . . ?
F7_15 C4_15 C1_15 110.5(6) . . ?
F9_15 C4_15 C1_15 111.2(6) . . ?
F8_15 C4_15 C1_15 111.3(6) . . ?
C1_14 O1_14 Al0H 149.4(6) . . ?
O1_14 C1_14 C4_14 109.5(6) . . ?
O1_14 C1_14 C2_14 107.7(6) . . ?
C4_14 C1_14 C2_14 110.6(7) . . ?
O1_14 C1_14 C3_14 112.5(6) . . ?
C4_14 C1_14 C3_14 108.8(7) . . ?
C2_14 C1_14 C3_14 107.8(6) . . ?
F1_14 C2_14 F3_14 108.8(10) . . ?
F1_14 C2_14 F2_14 108.0(9) . . ?
F3_14 C2_14 F2_14 109.4(8) . . ?
F1_14 C2_14 C1_14 110.3(8) . . ?
F3_14 C2_14 C1_14 109.9(7) . . ?
F2_14 C2_14 C1_14 110.5(8) . . ?
F5_14 C3_14 F6_14 108.9(8) . . ?
F5_14 C3_14 F4_14 106.7(8) . . ?
F6_14 C3_14 F4_14 110.1(7) . . ?
F5_14 C3_14 C1_14 109.1(7) . . ?
F6_14 C3_14 C1_14 112.5(7) . . ?
F4_14 C3_14 C1_14 109.4(7) . . ?
F8_14 C4_14 F7_14 108.1(9) . . ?
F8_14 C4_14 F9_14 109.6(9) . . ?
F7_14 C4_14 F9_14 108.9(9) . . ?
F8_14 C4_14 C1_14 112.0(7) . . ?
F7_14 C4_14 C1_14 110.3(7) . . ?
F9_14 C4_14 C1_14 107.9(8) . . ?
C1_12 O1_12 Al0F 152.4(5) . . ?
O1_12 C1_12 C2_12 110.2(6) . . ?
O1_12 C1_12 C4_12 108.2(6) . . ?
C2_12 C1_12 C4_12 110.2(6) . . ?
O1_12 C1_12 C3_12 109.2(6) . . ?
C2_12 C1_12 C3_12 109.4(6) . . ?
C4_12 C1_12 C3_12 109.7(6) . . ?
F1_12 C2_12 F3_12 108.0(6) . . ?
F1_12 C2_12 F2_12 107.3(6) . . ?
F3_12 C2_12 F2_12 107.4(6) . . ?
F1_12 C2_12 C1_12 111.9(6) . . ?
F3_12 C2_12 C1_12 110.4(6) . . ?
F2_12 C2_12 C1_12 111.6(6) . . ?
F6_12 C3_12 F4_12 107.6(7) . . ?
F6_12 C3_12 F5_12 108.2(6) . . ?
F4_12 C3_12 F5_12 108.1(6) . . ?
F6_12 C3_12 C1_12 112.4(6) . . ?
F4_12 C3_12 C1_12 110.3(6) . . ?
F5_12 C3_12 C1_12 110.1(6) . . ?
F8_12 C4_12 F7_12 107.2(7) . . ?
F8_12 C4_12 F9_12 108.8(7) . . ?
F7_12 C4_12 F9_12 107.4(7) . . ?
F8_12 C4_12 C1_12 113.4(6) . . ?
F7_12 C4_12 C1_12 109.6(6) . . ?
F9_12 C4_12 C1_12 110.1(6) . . ?
C1_10 O1_10 Al0D 147.6(5) . . ?
O1_10 C1_10 C4_10 108.8(5) . . ?
O1_10 C1_10 C3_10 109.2(5) . . ?
C4_10 C1_10 C3_10 109.5(5) . . ?
O1_10 C1_10 C2_10 110.0(5) . . ?
C4_10 C1_10 C2_10 109.9(5) . . ?
C3_10 C1_10 C2_10 109.5(5) . . ?
F1_10 C2_10 F3_10 107.4(6) . . ?
F1_10 C2_10 F2_10 107.6(6) . . ?
F3_10 C2_10 F2_10 108.1(6) . . ?
F1_10 C2_10 C1_10 110.0(6) . . ?
F3_10 C2_10 C1_10 111.4(6) . . ?
F2_10 C2_10 C1_10 112.2(6) . . ?
F4_10 C3_10 F5_10 107.7(6) . . ?
F4_10 C3_10 F6_10 108.5(6) . . ?
F5_10 C3_10 F6_10 107.7(6) . . ?
F4_10 C3_10 C1_10 110.6(6) . . ?
F5_10 C3_10 C1_10 110.6(5) . . ?
F6_10 C3_10 C1_10 111.6(6) . . ?
F7_10 C4_10 F8_10 107.9(6) . . ?
F7_10 C4_10 F9_10 107.9(6) . . ?
F8_10 C4_10 F9_10 107.5(6) . . ?
F7_10 C4_10 C1_10 110.5(6) . . ?
F8_10 C4_10 C1_10 111.8(6) . . ?
F9_10 C4_10 C1_10 111.1(6) . . ?
C1_9 O1_9 Al0D 146.7(5) . . ?
O1_9 C1_9 C2_9 110.3(6) . . ?
O1_9 C1_9 C3_9 107.3(5) . . ?
C2_9 C1_9 C3_9 109.6(5) . . ?
O1_9 C1_9 C4_9 110.6(5) . . ?
C2_9 C1_9 C4_9 109.6(5) . . ?
C3_9 C1_9 C4_9 109.4(5) . . ?
F1_9 C2_9 F2_9 107.7(7) . . ?
F1_9 C2_9 F3_9 107.1(7) . . ?
F2_9 C2_9 F3_9 108.3(7) . . ?
F1_9 C2_9 C1_9 110.4(6) . . ?
F2_9 C2_9 C1_9 112.1(6) . . ?
F3_9 C2_9 C1_9 111.1(6) . . ?
F6_9 C3_9 F4_9 108.6(6) . . ?
F6_9 C3_9 F5_9 107.7(6) . . ?
F4_9 C3_9 F5_9 107.1(6) . . ?
F6_9 C3_9 C1_9 112.4(6) . . ?
F4_9 C3_9 C1_9 110.2(6) . . ?
F5_9 C3_9 C1_9 110.6(6) . . ?
F7_9 C4_9 F9_9 108.2(6) . . ?
F7_9 C4_9 F8_9 108.1(6) . . ?
F9_9 C4_9 F8_9 107.9(6) . . ?
F7_9 C4_9 C1_9 110.6(5) . . ?
F9_9 C4_9 C1_9 109.8(6) . . ?
F8_9 C4_9 C1_9 112.1(6) . . ?
C1_8 O1_8 Al0D 155.5(5) . . ?
O1_8 C1_8 C3_8 110.2(6) . . ?
O1_8 C1_8 C2_8 110.1(6) . . ?
C3_8 C1_8 C2_8 109.8(6) . . ?
O1_8 C1_8 C4_8 108.7(6) . . ?
C3_8 C1_8 C4_8 108.7(6) . . ?
C2_8 C1_8 C4_8 109.4(5) . . ?
F2_8 C2_8 F1_8 108.2(6) . . ?
F2_8 C2_8 F3_8 107.1(6) . . ?
F1_8 C2_8 F3_8 106.7(6) . . ?
F2_8 C2_8 C1_8 113.3(6) . . ?
F1_8 C2_8 C1_8 111.1(6) . . ?
F3_8 C2_8 C1_8 110.1(6) . . ?
F5_8 C3_8 F4_8 108.4(7) . . ?
F5_8 C3_8 F6_8 108.0(7) . . ?
F4_8 C3_8 F6_8 107.5(6) . . ?
F5_8 C3_8 C1_8 110.5(6) . . ?
F4_8 C3_8 C1_8 110.6(6) . . ?
F6_8 C3_8 C1_8 111.7(6) . . ?
F9_8 C4_8 F7_8 108.1(6) . . ?
F9_8 C4_8 F8_8 107.0(6) . . ?
F7_8 C4_8 F8_8 108.3(6) . . ?
F9_8 C4_8 C1_8 110.3(6) . . ?
F7_8 C4_8 C1_8 111.3(6) . . ?
F8_8 C4_8 C1_8 111.7(6) . . ?
C1_7 O1_7 Al0G 146.0(5) . . ?
O1_7 C1_7 C3_7 112.1(6) . . ?
O1_7 C1_7 C2_7 109.3(6) . . ?
C3_7 C1_7 C2_7 109.8(5) . . ?
O1_7 C1_7 C4_7 107.0(5) . . ?
C3_7 C1_7 C4_7 109.0(5) . . ?
C2_7 C1_7 C4_7 109.5(6) . . ?
F3_7 C2_7 F1_7 108.3(6) . . ?
F3_7 C2_7 F2_7 107.8(7) . . ?
F1_7 C2_7 F2_7 107.5(6) . . ?
F3_7 C2_7 C1_7 110.2(6) . . ?
F1_7 C2_7 C1_7 111.2(6) . . ?
F2_7 C2_7 C1_7 111.7(6) . . ?
F4_7 C3_7 F5_7 107.7(6) . . ?
F4_7 C3_7 F6_7 107.6(6) . . ?
F5_7 C3_7 F6_7 107.5(6) . . ?
F4_7 C3_7 C1_7 110.6(5) . . ?
F5_7 C3_7 C1_7 110.6(6) . . ?
F6_7 C3_7 C1_7 112.5(6) . . ?
F7_7 C4_7 F9_7 107.6(6) . . ?
F7_7 C4_7 F8_7 108.6(6) . . ?
F9_7 C4_7 F8_7 107.3(6) . . ?
F7_7 C4_7 C1_7 109.7(6) . . ?
F9_7 C4_7 C1_7 111.5(6) . . ?
F8_7 C4_7 C1_7 112.1(6) . . ?
C1_6 O1_6 Al0G 145.6(5) . . ?
O1_6 C1_6 C3_6 108.4(6) . . ?
O1_6 C1_6 C2_6 109.9(5) . . ?
C3_6 C1_6 C2_6 109.7(6) . . ?
O1_6 C1_6 C4_6 109.7(6) . . ?
C3_6 C1_6 C4_6 108.8(5) . . ?
C2_6 C1_6 C4_6 110.3(6) . . ?
F3_6 C2_6 F1_6 107.7(6) . . ?
F3_6 C2_6 F2_6 107.7(6) . . ?
F1_6 C2_6 F2_6 107.5(6) . . ?
F3_6 C2_6 C1_6 110.4(6) . . ?
F1_6 C2_6 C1_6 111.5(6) . . ?
F2_6 C2_6 C1_6 112.0(6) . . ?
F6_6 C3_6 F4_6 107.9(6) . . ?
F6_6 C3_6 F5_6 108.3(6) . . ?
F4_6 C3_6 F5_6 107.3(6) . . ?
F6_6 C3_6 C1_6 112.1(6) . . ?
F4_6 C3_6 C1_6 110.3(6) . . ?
F5_6 C3_6 C1_6 110.7(6) . . ?
F7_6 C4_6 F8_6 108.2(6) . . ?
F7_6 C4_6 F9_6 107.3(6) . . ?
F8_6 C4_6 F9_6 107.9(6) . . ?
F7_6 C4_6 C1_6 110.9(6) . . ?
F8_6 C4_6 C1_6 111.8(6) . . ?
F9_6 C4_6 C1_6 110.5(5) . . ?
C1_5 O1_5 Al0G 155.6(5) . . ?
O1_5 C1_5 C4_5 109.7(5) . . ?
O1_5 C1_5 C3_5 108.3(6) . . ?
C4_5 C1_5 C3_5 110.4(6) . . ?
O1_5 C1_5 C2_5 109.5(5) . . ?
C4_5 C1_5 C2_5 109.0(6) . . ?
C3_5 C1_5 C2_5 109.9(5) . . ?
F1_5 C2_5 F3_5 107.4(7) . . ?
F1_5 C2_5 F2_5 107.4(6) . . ?
F3_5 C2_5 F2_5 108.0(6) . . ?
F1_5 C2_5 C1_5 110.6(6) . . ?
F3_5 C2_5 C1_5 110.7(6) . . ?
F2_5 C2_5 C1_5 112.7(6) . . ?
F5_5 C3_5 F4_5 108.0(6) . . ?
F5_5 C3_5 F6_5 108.1(6) . . ?
F4_5 C3_5 F6_5 107.6(6) . . ?
F5_5 C3_5 C1_5 110.2(6) . . ?
F4_5 C3_5 C1_5 111.1(6) . . ?
F6_5 C3_5 C1_5 111.7(6) . . ?
F9_5 C4_5 F7_5 107.5(7) . . ?
F9_5 C4_5 F8_5 108.0(7) . . ?
F7_5 C4_5 F8_5 107.4(7) . . ?
F9_5 C4_5 C1_5 111.9(6) . . ?
F7_5 C4_5 C1_5 110.5(6) . . ?
F8_5 C4_5 C1_5 111.4(6) . . ?
C1_4 O1_4 Al0E 145.5(5) . . ?
O1_4 C1_4 C3_4 110.9(5) . . ?
O1_4 C1_4 C4_4 110.8(5) . . ?
C3_4 C1_4 C4_4 109.8(6) . . ?
O1_4 C1_4 C2_4 106.9(5) . . ?
C3_4 C1_4 C2_4 109.4(6) . . ?
C4_4 C1_4 C2_4 109.1(5) . . ?
F1_4 C2_4 F3_4 107.8(6) . . ?
F1_4 C2_4 F2_4 108.3(6) . . ?
F3_4 C2_4 F2_4 108.0(6) . . ?
F1_4 C2_4 C1_4 109.9(6) . . ?
F3_4 C2_4 C1_4 111.0(6) . . ?
F2_4 C2_4 C1_4 111.7(6) . . ?
F5_4 C3_4 F6_4 107.8(7) . . ?
F5_4 C3_4 F4_4 107.2(7) . . ?
F6_4 C3_4 F4_4 107.2(7) . . ?
F5_4 C3_4 C1_4 111.5(6) . . ?
F6_4 C3_4 C1_4 112.8(6) . . ?
F4_4 C3_4 C1_4 110.0(6) . . ?
F9_4 C4_4 F8_4 108.2(6) . . ?
F9_4 C4_4 F7_4 107.9(6) . . ?
F8_4 C4_4 F7_4 106.4(6) . . ?
F9_4 C4_4 C1_4 111.2(6) . . ?
F8_4 C4_4 C1_4 112.7(6) . . ?
F7_4 C4_4 C1_4 110.1(6) . . ?
C1_3 O1_3 Al0E 146.4(5) . . ?
O1_3 C1_3 C4_3 110.6(5) . . ?
O1_3 C1_3 C2_3 108.9(5) . . ?
C4_3 C1_3 C2_3 109.3(5) . . ?
O1_3 C1_3 C3_3 110.2(5) . . ?
C4_3 C1_3 C3_3 109.3(5) . . ?
C2_3 C1_3 C3_3 108.5(5) . . ?
F3_3 C2_3 F1_3 106.7(6) . . ?
F3_3 C2_3 F2_3 107.6(6) . . ?
F1_3 C2_3 F2_3 107.4(6) . . ?
F3_3 C2_3 C1_3 110.6(6) . . ?
F1_3 C2_3 C1_3 111.6(6) . . ?
F2_3 C2_3 C1_3 112.7(6) . . ?
F6_3 C3_3 F5_3 108.1(6) . . ?
F6_3 C3_3 F4_3 107.5(6) . . ?
F5_3 C3_3 F4_3 107.1(6) . . ?
F6_3 C3_3 C1_3 112.8(6) . . ?
F5_3 C3_3 C1_3 111.1(6) . . ?
F4_3 C3_3 C1_3 110.0(5) . . ?
F7_3 C4_3 F8_3 107.4(6) . . ?
F7_3 C4_3 F9_3 107.9(6) . . ?
F8_3 C4_3 F9_3 107.2(6) . . ?
F7_3 C4_3 C1_3 111.4(6) . . ?
F8_3 C4_3 C1_3 113.1(6) . . ?
F9_3 C4_3 C1_3 109.6(5) . . ?
C1_2 O1_2 Al0E 154.4(5) . . ?
O1_2 C1_2 C2_2 108.5(5) . . ?
O1_2 C1_2 C3_2 110.4(5) . . ?
C2_2 C1_2 C3_2 110.0(6) . . ?
O1_2 C1_2 C4_2 108.0(5) . . ?
C2_2 C1_2 C4_2 109.5(5) . . ?
C3_2 C1_2 C4_2 110.3(5) . . ?
F1_2 C2_2 F3_2 108.4(7) . . ?
F1_2 C2_2 F2_2 107.2(6) . . ?
F3_2 C2_2 F2_2 107.2(7) . . ?
F1_2 C2_2 C1_2 111.5(6) . . ?
F3_2 C2_2 C1_2 110.6(6) . . ?
F2_2 C2_2 C1_2 111.7(6) . . ?
F5_2 C3_2 F4_2 107.6(6) . . ?
F5_2 C3_2 F6_2 108.5(6) . . ?
F4_2 C3_2 F6_2 107.6(6) . . ?
F5_2 C3_2 C1_2 110.1(6) . . ?
F4_2 C3_2 C1_2 110.5(6) . . ?
F6_2 C3_2 C1_2 112.3(6) . . ?
F7_2 C4_2 F9_2 108.1(6) . . ?
F7_2 C4_2 F8_2 107.3(6) . . ?
F9_2 C4_2 F8_2 107.3(6) . . ?
F7_2 C4_2 C1_2 110.8(6) . . ?
F9_2 C4_2 C1_2 111.4(6) . . ?
F8_2 C4_2 C1_2 111.8(6) . . ?
Mo09 I001 Mo0A 70.01(2) . . ?
Mo07 I002 Mo07 70.27(3) . 2_657 ?
Mo0B I003 Mo0C 69.96(2) . . ?
Mo0B I004 Mo0C 70.34(3) . . ?
Mo08 I005 Mo08 70.09(3) . 2_576 ?
Mo0A I006 Mo09 70.41(2) . . ?
C06A Mo07 C07U 78.3(3) . . ?
C06A Mo07 C079 89.5(4) . . ?
C07U Mo07 C079 89.9(3) . . ?
C06A Mo07 C073 91.1(4) . . ?
C07U Mo07 C073 89.9(3) . . ?
C079 Mo07 C073 179.3(4) . . ?
C06A Mo07 I002 164.6(2) . . ?
C07U Mo07 I002 86.3(2) . . ?
C079 Mo07 I002 89.9(3) . . ?
C073 Mo07 I002 89.4(3) . . ?
C06A Mo07 I002 85.6(2) . 2_657 ?
C07U Mo07 I002 163.9(2) . 2_657 ?
C079 Mo07 I002 90.1(2) . 2_657 ?
C073 Mo07 I002 90.2(2) . 2_657 ?
I002 Mo07 I002 109.73(3) . 2_657 ?
C06A Mo07 Mo07 140.4(2) . 2_657 ?
C07U Mo07 Mo07 141.2(2) . 2_657 ?
C079 Mo07 Mo07 90.1(2) . 2_657 ?
C073 Mo07 Mo07 89.7(2) . 2_657 ?
I002 Mo07 Mo07 54.92(2) . 2_657 ?
I002 Mo07 Mo07 54.81(2) 2_657 2_657 ?
C07T Mo08 C06M 80.9(3) . . ?
C07T Mo08 C06W 90.5(3) . . ?
C06M Mo08 C06W 89.5(4) . . ?
C07T Mo08 C066 89.6(3) . . ?
C06M Mo08 C066 91.4(3) . . ?
C06W Mo08 C066 179.0(4) . . ?
C07T Mo08 I005 165.9(2) . . ?
C06M Mo08 I005 85.1(2) . . ?
C06W Mo08 I005 90.8(3) . . ?
C066 Mo08 I005 89.3(2) . . ?
C07T Mo08 I005 84.1(2) . 2_576 ?
C06M Mo08 I005 164.9(2) . 2_576 ?
C06W Mo08 I005 88.5(3) . 2_576 ?
C066 Mo08 I005 90.6(2) . 2_576 ?
I005 Mo08 I005 109.90(3) . 2_576 ?
C07T Mo08 Mo08 139.0(2) . 2_576 ?
C06M Mo08 Mo08 140.2(2) . 2_576 ?
C06W Mo08 Mo08 89.4(2) . 2_576 ?
C066 Mo08 Mo08 89.9(2) . 2_576 ?
I005 Mo08 Mo08 55.07(2) . 2_576 ?
I005 Mo08 Mo08 54.84(2) 2_576 2_576 ?
C07J Mo09 C06I 81.0(4) . . ?
C07J Mo09 C06K 89.6(4) . . ?
C06I Mo09 C06K 90.4(4) . . ?
C07J Mo09 C06F 90.4(3) . . ?
C06I Mo09 C06F 89.2(4) . . ?
C06K Mo09 C06F 179.5(4) . . ?
C07J Mo09 I006 83.3(3) . . ?
C06I Mo09 I006 164.2(2) . . ?
C06K Mo09 I006 90.5(3) . . ?
C06F Mo09 I006 90.0(3) . . ?
C07J Mo09 I001 167.0(3) . . ?
C06I Mo09 I001 86.0(2) . . ?
C06K Mo09 I001 90.2(3) . . ?
C06F Mo09 I001 89.7(3) . . ?
I006 Mo09 I001 109.71(3) . . ?
C07J Mo09 Mo0A 137.9(3) . . ?
C06I Mo09 Mo0A 141.1(2) . . ?
C06K Mo09 Mo0A 90.3(2) . . ?
C06F Mo09 Mo0A 90.0(2) . . ?
I006 Mo09 Mo0A 54.67(2) . . ?
I001 Mo09 Mo0A 55.04(2) . . ?
C07Z Mo0A C06X 79.3(4) . . ?
C07Z Mo0A C084 89.5(3) . . ?
C06X Mo0A C084 91.8(4) . . ?
C07Z Mo0A C068 91.6(3) . . ?
C06X Mo0A C068 89.3(3) . . ?
C084 Mo0A C068 178.6(3) . . ?
C07Z Mo0A I006 163.1(3) . . ?
C06X Mo0A I006 84.0(2) . . ?
C084 Mo0A I006 88.4(3) . . ?
C068 Mo0A I006 90.8(2) . . ?
C07Z Mo0A I001 86.9(3) . . ?
C06X Mo0A I001 166.0(2) . . ?
C084 Mo0A I001 90.7(3) . . ?
C068 Mo0A I001 88.5(2) . . ?
I006 Mo0A I001 109.86(3) . . ?
C07Z Mo0A Mo09 141.9(3) . . ?
C06X Mo0A Mo09 138.8(2) . . ?
C084 Mo0A Mo09 89.4(2) . . ?
C068 Mo0A Mo09 89.2(2) . . ?
I006 Mo0A Mo09 54.92(2) . . ?
I001 Mo0A Mo09 54.94(2) . . ?
C075 Mo0B C08E 79.1(3) . . ?
C075 Mo0B C07O 90.3(4) . . ?
C08E Mo0B C07O 92.2(3) . . ?
C075 Mo0B C07M 90.0(4) . . ?
C08E Mo0B C07M 91.0(3) . . ?
C07O Mo0B C07M 176.8(3) . . ?
C075 Mo0B I004 85.3(2) . . ?
C08E Mo0B I004 164.3(2) . . ?
C07O Mo0B I004 88.4(2) . . ?
C07M Mo0B I004 88.5(3) . . ?
C075 Mo0B I003 164.5(2) . . ?
C08E Mo0B I003 85.4(2) . . ?
C07O Mo0B I003 89.4(3) . . ?
C07M Mo0B I003 91.2(3) . . ?
I004 Mo0B I003 110.24(3) . . ?
C075 Mo0B Mo0C 140.3(2) . . ?
C08E Mo0B Mo0C 140.6(2) . . ?
C07O Mo0B Mo0C 88.5(2) . . ?
C07M Mo0B Mo0C 89.3(2) . . ?
I004 Mo0B Mo0C 55.02(2) . . ?
I003 Mo0B Mo0C 55.22(2) . . ?
C070 Mo0C C080 80.6(3) . . ?
C070 Mo0C C074 88.4(4) . . ?
C080 Mo0C C074 91.7(4) . . ?
C070 Mo0C C07H 89.9(4) . . ?
C080 Mo0C C07H 89.5(3) . . ?
C074 Mo0C C07H 177.7(4) . . ?
C070 Mo0C I004 164.7(2) . . ?
C080 Mo0C I004 84.1(2) . . ?
C074 Mo0C I004 90.6(3) . . ?
C07H Mo0C I004 91.5(3) . . ?
C070 Mo0C I003 85.8(2) . . ?
C080 Mo0C I003 166.4(2) . . ?
C074 Mo0C I003 89.0(3) . . ?
C07H Mo0C I003 89.3(2) . . ?
I004 Mo0C I003 109.45(3) . . ?
C070 Mo0C Mo0B 140.6(2) . . ?
C080 Mo0C Mo0B 138.8(2) . . ?
C074 Mo0C Mo0B 89.2(2) . . ?
C07H Mo0C Mo0B 91.1(2) . . ?
I004 Mo0C Mo0B 54.63(2) . . ?
I003 Mo0C Mo0B 54.82(2) . . ?
O1_8 Al0D O1_10 112.7(3) . . ?
O1_8 Al0D O1_9 115.8(3) . . ?
O1_10 Al0D O1_9 113.3(3) . . ?
O1_8 Al0D F00L 106.9(3) . . ?
O1_10 Al0D F00L 104.5(3) . . ?
O1_9 Al0D F00L 102.2(3) . . ?
O1_4 Al0E O1_2 115.6(3) . . ?
O1_4 Al0E O1_3 113.1(3) . . ?
O1_2 Al0E O1_3 113.3(3) . . ?
O1_4 Al0E F00J 102.2(2) . . ?
O1_2 Al0E F00J 107.4(2) . . ?
O1_3 Al0E F00J 103.8(2) . . ?
O1_12 Al0F O1_21 112.8(3) . . ?
O1_12 Al0F O1_20 117.1(3) . . ?
O1_21 Al0F O1_20 109.7(3) . . ?
O1_12 Al0F F00K 105.3(2) . . ?
O1_21 Al0F F00K 108.1(2) . . ?
O1_20 Al0F F00K 102.9(2) . . ?
O1_5 Al0G O1_6 112.7(3) . . ?
O1_5 Al0G O1_7 114.5(3) . . ?
O1_6 Al0G O1_7 112.8(3) . . ?
O1_5 Al0G F00L 107.3(3) . . ?
O1_6 Al0G F00L 105.0(3) . . ?
O1_7 Al0G F00L 103.4(3) . . ?
O1_15 Al0H O1_14 112.1(3) . . ?
O1_15 Al0H O1_16 117.5(3) . . ?
O1_14 Al0H O1_16 111.0(4) . . ?
O1_15 Al0H F00M 106.9(3) . . ?
O1_14 Al0H F00M 104.9(3) . . ?
O1_16 Al0H F00M 103.1(3) . . ?
O1_18 Al0I O1_17 118.8(3) . . ?
O1_18 Al0I O1_19 111.3(3) . . ?
O1_17 Al0I O1_19 111.3(3) . . ?
O1_18 Al0I F00M 106.1(3) . . ?
O1_17 Al0I F00M 101.9(3) . . ?
O1_19 Al0I F00M 106.3(3) . . ?
Al0E F00J Al0E 180.0 2_667 . ?
Al0F F00K Al0F 180.0 . 2_566 ?
Al0G F00L Al0D 178.5(3) . . ?
Al0I F00M Al0H 178.6(3) . . ?
O057 C066 Mo08 177.6(7) . . ?
O04M C068 Mo0A 178.4(8) . . ?
O05S C06A Mo07 175.8(7) . . ?
O060 C06F Mo09 179.0(9) . . ?
O04T C06I Mo09 177.1(8) . . ?
O063 C06K Mo09 178.8(9) . . ?
O053 C06M Mo08 177.2(8) . . ?
O05U C06W Mo08 176.9(8) . . ?
O05Y C06X Mo0A 177.2(8) . . ?
O061 C070 Mo0C 176.8(8) . . ?
O05O C073 Mo07 177.7(8) . . ?
O05I C074 Mo0C 178.7(9) . . ?
O05Z C075 Mo0B 177.7(8) . . ?
O054 C079 Mo07 179.3(9) . . ?
O05X C07H Mo0C 178.8(9) . . ?
O1P C07J Mo09 177.7(9) . . ?
O052 C07M Mo0B 178.0(9) . . ?
O05G C07O Mo0B 179.1(9) . . ?
O05L C07T Mo08 176.4(8) . . ?
O04Q C07U Mo07 177.7(8) . . ?
O05D C07Z Mo0A 175.8(8) . . ?
O05W C080 Mo0C 177.7(8) . . ?
O05E C084 Mo0A 178.7(9) . . ?
O05M C08E Mo0B 177.3(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al0F O1_21 C1_21 C4_21 170.2(8) . . . . ?
Al0F O1_21 C1_21 C3_21 49.7(11) . . . . ?
Al0F O1_21 C1_21 C2_21 -70.1(11) . . . . ?
O1_21 C1_21 C2_21 F1_21 -76.8(8) . . . . ?
C4_21 C1_21 C2_21 F1_21 42.0(8) . . . . ?
C3_21 C1_21 C2_21 F1_21 161.8(6) . . . . ?
O1_21 C1_21 C2_21 F3_21 42.8(8) . . . . ?
C4_21 C1_21 C2_21 F3_21 161.6(6) . . . . ?
C3_21 C1_21 C2_21 F3_21 -78.6(8) . . . . ?
O1_21 C1_21 C2_21 F2_21 163.6(7) . . . . ?
C4_21 C1_21 C2_21 F2_21 -77.6(8) . . . . ?
C3_21 C1_21 C2_21 F2_21 42.2(8) . . . . ?
O1_21 C1_21 C3_21 F5_21 -79.3(8) . . . . ?
C4_21 C1_21 C3_21 F5_21 161.4(6) . . . . ?
C2_21 C1_21 C3_21 F5_21 41.7(8) . . . . ?
O1_21 C1_21 C3_21 F6_21 159.1(6) . . . . ?
C4_21 C1_21 C3_21 F6_21 39.8(8) . . . . ?
C2_21 C1_21 C3_21 F6_21 -79.8(7) . . . . ?
O1_21 C1_21 C3_21 F4_21 38.0(8) . . . . ?
C4_21 C1_21 C3_21 F4_21 -81.3(7) . . . . ?
C2_21 C1_21 C3_21 F4_21 159.0(6) . . . . ?
O1_21 C1_21 C4_21 F8_21 166.0(7) . . . . ?
C3_21 C1_21 C4_21 F8_21 -73.0(9) . . . . ?
C2_21 C1_21 C4_21 F8_21 45.8(9) . . . . ?
O1_21 C1_21 C4_21 F7_21 -73.7(8) . . . . ?
C3_21 C1_21 C4_21 F7_21 47.3(8) . . . . ?
C2_21 C1_21 C4_21 F7_21 166.1(6) . . . . ?
O1_21 C1_21 C4_21 F9_21 44.8(9) . . . . ?
C3_21 C1_21 C4_21 F9_21 165.8(7) . . . . ?
C2_21 C1_21 C4_21 F9_21 -75.4(8) . . . . ?
Al0F O1_20 C1_20 C3_20 -176.9(8) . . . . ?
Al0F O1_20 C1_20 C4_20 -56.8(12) . . . . ?
Al0F O1_20 C1_20 C2_20 62.8(12) . . . . ?
O1_20 C1_20 C2_20 F3_20 43.3(9) . . . . ?
C3_20 C1_20 C2_20 F3_20 -77.4(8) . . . . ?
C4_20 C1_20 C2_20 F3_20 164.1(7) . . . . ?
O1_20 C1_20 C2_20 F2_20 161.7(7) . . . . ?
C3_20 C1_20 C2_20 F2_20 41.0(9) . . . . ?
C4_20 C1_20 C2_20 F2_20 -77.5(9) . . . . ?
O1_20 C1_20 C2_20 F1_20 -77.7(8) . . . . ?
C3_20 C1_20 C2_20 F1_20 161.6(7) . . . . ?
C4_20 C1_20 C2_20 F1_20 43.1(8) . . . . ?
O1_20 C1_20 C3_20 F4_20 44.2(9) . . . . ?
C4_20 C1_20 C3_20 F4_20 -76.2(8) . . . . ?
C2_20 C1_20 C3_20 F4_20 166.2(7) . . . . ?
O1_20 C1_20 C3_20 F6_20 161.5(7) . . . . ?
C4_20 C1_20 C3_20 F6_20 41.1(9) . . . . ?
C2_20 C1_20 C3_20 F6_20 -76.4(9) . . . . ?
O1_20 C1_20 C3_20 F5_20 -78.8(8) . . . . ?
C4_20 C1_20 C3_20 F5_20 160.8(7) . . . . ?
C2_20 C1_20 C3_20 F5_20 43.3(8) . . . . ?
O1_20 C1_20 C4_20 F8_20 161.7(7) . . . . ?
C3_20 C1_20 C4_20 F8_20 -78.1(9) . . . . ?
C2_20 C1_20 C4_20 F8_20 39.9(9) . . . . ?
O1_20 C1_20 C4_20 F9_20 43.4(9) . . . . ?
C3_20 C1_20 C4_20 F9_20 163.5(7) . . . . ?
C2_20 C1_20 C4_20 F9_20 -78.4(8) . . . . ?
O1_20 C1_20 C4_20 F7_20 -75.8(8) . . . . ?
C3_20 C1_20 C4_20 F7_20 44.3(8) . . . . ?
C2_20 C1_20 C4_20 F7_20 162.4(6) . . . . ?
Al0I O1_19 C1_19 C3_19 47.2(13) . . . . ?
Al0I O1_19 C1_19 C4_19 167.1(9) . . . . ?
Al0I O1_19 C1_19 C2_19 -74.8(12) . . . . ?
O1_19 C1_19 C2_19 F2_19 165.5(7) . . . . ?
C3_19 C1_19 C2_19 F2_19 42.3(9) . . . . ?
C4_19 C1_19 C2_19 F2_19 -76.5(9) . . . . ?
O1_19 C1_19 C2_19 F1_19 -73.4(8) . . . . ?
C3_19 C1_19 C2_19 F1_19 163.4(6) . . . . ?
C4_19 C1_19 C2_19 F1_19 44.6(8) . . . . ?
O1_19 C1_19 C2_19 F3_19 46.0(8) . . . . ?
C3_19 C1_19 C2_19 F3_19 -77.2(8) . . . . ?
C4_19 C1_19 C2_19 F3_19 164.0(6) . . . . ?
O1_19 C1_19 C3_19 F4_19 38.7(9) . . . . ?
C4_19 C1_19 C3_19 F4_19 -80.7(8) . . . . ?
C2_19 C1_19 C3_19 F4_19 160.7(6) . . . . ?
O1_19 C1_19 C3_19 F5_19 -82.2(8) . . . . ?
C4_19 C1_19 C3_19 F5_19 158.4(6) . . . . ?
C2_19 C1_19 C3_19 F5_19 39.9(8) . . . . ?
O1_19 C1_19 C3_19 F6_19 158.7(7) . . . . ?
C4_19 C1_19 C3_19 F6_19 39.3(8) . . . . ?
C2_19 C1_19 C3_19 F6_19 -79.2(8) . . . . ?
O1_19 C1_19 C4_19 F7_19 -75.8(8) . . . . ?
C3_19 C1_19 C4_19 F7_19 45.9(8) . . . . ?
C2_19 C1_19 C4_19 F7_19 165.2(6) . . . . ?
O1_19 C1_19 C4_19 F9_19 44.0(9) . . . . ?
C3_19 C1_19 C4_19 F9_19 165.6(7) . . . . ?
C2_19 C1_19 C4_19 F9_19 -75.0(8) . . . . ?
O1_19 C1_19 C4_19 F8_19 164.2(7) . . . . ?
C3_19 C1_19 C4_19 F8_19 -74.2(8) . . . . ?
C2_19 C1_19 C4_19 F8_19 45.2(9) . . . . ?
Al0I O1_18 C1_18 C4_18 -37.9(14) . . . . ?
Al0I O1_18 C1_18 C3_18 -158.2(10) . . . . ?
Al0I O1_18 C1_18 C2_18 82.7(13) . . . . ?
O1_18 C1_18 C2_18 F3_18 43.6(9) . . . . ?
C4_18 C1_18 C2_18 F3_18 164.3(7) . . . . ?
C3_18 C1_18 C2_18 F3_18 -74.8(8) . . . . ?
O1_18 C1_18 C2_18 F2_18 165.6(7) . . . . ?
C4_18 C1_18 C2_18 F2_18 -73.6(9) . . . . ?
C3_18 C1_18 C2_18 F2_18 47.2(9) . . . . ?
O1_18 C1_18 C2_18 F1_18 -75.8(8) . . . . ?
C4_18 C1_18 C2_18 F1_18 44.9(9) . . . . ?
C3_18 C1_18 C2_18 F1_18 165.8(7) . . . . ?
O1_18 C1_18 C3_18 F6_18 168.7(7) . . . . ?
C4_18 C1_18 C3_18 F6_18 48.0(9) . . . . ?
C2_18 C1_18 C3_18 F6_18 -73.0(9) . . . . ?
O1_18 C1_18 C3_18 F5_18 -72.9(8) . . . . ?
C4_18 C1_18 C3_18 F5_18 166.5(7) . . . . ?
C2_18 C1_18 C3_18 F5_18 45.5(9) . . . . ?
O1_18 C1_18 C3_18 F4_18 47.0(9) . . . . ?
C4_18 C1_18 C3_18 F4_18 -73.7(8) . . . . ?
C2_18 C1_18 C3_18 F4_18 165.3(7) . . . . ?
O1_18 C1_18 C4_18 F7_18 -75.4(8) . . . . ?
C3_18 C1_18 C4_18 F7_18 44.2(9) . . . . ?
C2_18 C1_18 C4_18 F7_18 165.0(7) . . . . ?
O1_18 C1_18 C4_18 F8_18 163.5(6) . . . . ?
C3_18 C1_18 C4_18 F8_18 -76.9(8) . . . . ?
C2_18 C1_18 C4_18 F8_18 43.9(8) . . . . ?
O1_18 C1_18 C4_18 F9_18 44.3(8) . . . . ?
C3_18 C1_18 C4_18 F9_18 163.9(6) . . . . ?
C2_18 C1_18 C4_18 F9_18 -75.4(8) . . . . ?
Al0I O1_17 C1_17 C3_17 108.8(13) . . . . ?
Al0I O1_17 C1_17 C4_17 -131.3(12) . . . . ?
Al0I O1_17 C1_17 C2_17 -12.1(16) . . . . ?
O1_17 C1_17 C2_17 F2_17 -159.3(6) . . . . ?
C3_17 C1_17 C2_17 F2_17 79.4(8) . . . . ?
C4_17 C1_17 C2_17 F2_17 -40.4(8) . . . . ?
O1_17 C1_17 C2_17 F3_17 79.6(8) . . . . ?
C3_17 C1_17 C2_17 F3_17 -41.7(8) . . . . ?
C4_17 C1_17 C2_17 F3_17 -161.5(6) . . . . ?
O1_17 C1_17 C2_17 F1_17 -38.4(8) . . . . ?
C3_17 C1_17 C2_17 F1_17 -159.7(6) . . . . ?
C4_17 C1_17 C2_17 F1_17 80.5(7) . . . . ?
O1_17 C1_17 C3_17 F5_17 -45.1(8) . . . . ?
C4_17 C1_17 C3_17 F5_17 -163.8(6) . . . . ?
C2_17 C1_17 C3_17 F5_17 77.3(8) . . . . ?
O1_17 C1_17 C3_17 F4_17 74.5(8) . . . . ?
C4_17 C1_17 C3_17 F4_17 -44.2(8) . . . . ?
C2_17 C1_17 C3_17 F4_17 -163.2(6) . . . . ?
O1_17 C1_17 C3_17 F6_17 -166.1(7) . . . . ?
C4_17 C1_17 C3_17 F6_17 75.2(8) . . . . ?
C2_17 C1_17 C3_17 F6_17 -43.8(8) . . . . ?
O1_17 C1_17 C4_17 F7_17 -41.1(9) . . . . ?
C3_17 C1_17 C4_17 F7_17 78.7(8) . . . . ?
C2_17 C1_17 C4_17 F7_17 -162.1(7) . . . . ?
O1_17 C1_17 C4_17 F8_17 -162.7(7) . . . . ?
C3_17 C1_17 C4_17 F8_17 -43.0(8) . . . . ?
C2_17 C1_17 C4_17 F8_17 76.3(8) . . . . ?
O1_17 C1_17 C4_17 F9_17 78.5(8) . . . . ?
C3_17 C1_17 C4_17 F9_17 -161.8(6) . . . . ?
C2_17 C1_17 C4_17 F9_17 -42.5(8) . . . . ?
Al0H O1_16 C1_16 C4_16 -119.1(13) . . . . ?
Al0H O1_16 C1_16 C3_16 121.1(13) . . . . ?
Al0H O1_16 C1_16 C2_16 0.9(17) . . . . ?
O1_16 C1_16 C2_16 F1_16 -77.8(8) . . . . ?
C4_16 C1_16 C2_16 F1_16 43.6(8) . . . . ?
C3_16 C1_16 C2_16 F1_16 161.4(6) . . . . ?
O1_16 C1_16 C2_16 F2_16 160.6(7) . . . . ?
C4_16 C1_16 C2_16 F2_16 -78.1(8) . . . . ?
C3_16 C1_16 C2_16 F2_16 39.8(9) . . . . ?
O1_16 C1_16 C2_16 F3_16 39.9(9) . . . . ?
C4_16 C1_16 C2_16 F3_16 161.3(6) . . . . ?
C3_16 C1_16 C2_16 F3_16 -80.9(8) . . . . ?
O1_16 C1_16 C3_16 F4_16 42.3(9) . . . . ?
C4_16 C1_16 C3_16 F4_16 -78.4(8) . . . . ?
C2_16 C1_16 C3_16 F4_16 164.4(7) . . . . ?
O1_16 C1_16 C3_16 F5_16 -78.3(8) . . . . ?
C4_16 C1_16 C3_16 F5_16 161.0(7) . . . . ?
C2_16 C1_16 C3_16 F5_16 43.7(8) . . . . ?
O1_16 C1_16 C3_16 F6_16 162.4(7) . . . . ?
C4_16 C1_16 C3_16 F6_16 41.7(9) . . . . ?
C2_16 C1_16 C3_16 F6_16 -75.5(8) . . . . ?
O1_16 C1_16 C4_16 F8_16 164.6(7) . . . . ?
C3_16 C1_16 C4_16 F8_16 -75.2(8) . . . . ?
C2_16 C1_16 C4_16 F8_16 42.4(9) . . . . ?
O1_16 C1_16 C4_16 F9_16 43.6(9) . . . . ?
C3_16 C1_16 C4_16 F9_16 163.8(7) . . . . ?
C2_16 C1_16 C4_16 F9_16 -78.7(8) . . . . ?
O1_16 C1_16 C4_16 F7_16 -74.0(8) . . . . ?
C3_16 C1_16 C4_16 F7_16 46.2(8) . . . . ?
C2_16 C1_16 C4_16 F7_16 163.8(6) . . . . ?
Al0H O1_15 C1_15 C4_15 163.8(9) . . . . ?
Al0H O1_15 C1_15 C3_15 42.4(14) . . . . ?
Al0H O1_15 C1_15 C2_15 -76.9(13) . . . . ?
O1_15 C1_15 C2_15 F1_15 -44.3(8) . . . . ?
C4_15 C1_15 C2_15 F1_15 75.1(8) . . . . ?
C3_15 C1_15 C2_15 F1_15 -164.4(7) . . . . ?
O1_15 C1_15 C2_15 F2_15 -165.5(6) . . . . ?
C4_15 C1_15 C2_15 F2_15 -46.2(8) . . . . ?
C3_15 C1_15 C2_15 F2_15 74.4(8) . . . . ?
O1_15 C1_15 C2_15 F3_15 75.5(8) . . . . ?
C4_15 C1_15 C2_15 F3_15 -165.1(6) . . . . ?
C3_15 C1_15 C2_15 F3_15 -44.6(8) . . . . ?
O1_15 C1_15 C3_15 F6_15 -159.2(7) . . . . ?
C4_15 C1_15 C3_15 F6_15 79.7(8) . . . . ?
C2_15 C1_15 C3_15 F6_15 -40.4(9) . . . . ?
O1_15 C1_15 C3_15 F4_15 78.2(8) . . . . ?
C4_15 C1_15 C3_15 F4_15 -42.8(9) . . . . ?
C2_15 C1_15 C3_15 F4_15 -163.0(6) . . . . ?
O1_15 C1_15 C3_15 F5_15 -39.1(8) . . . . ?
C4_15 C1_15 C3_15 F5_15 -160.1(6) . . . . ?
C2_15 C1_15 C3_15 F5_15 79.7(7) . . . . ?
O1_15 C1_15 C4_15 F7_15 -45.9(8) . . . . ?
C3_15 C1_15 C4_15 F7_15 75.6(8) . . . . ?
C2_15 C1_15 C4_15 F7_15 -164.5(6) . . . . ?
O1_15 C1_15 C4_15 F9_15 76.2(8) . . . . ?
C3_15 C1_15 C4_15 F9_15 -162.3(7) . . . . ?
C2_15 C1_15 C4_15 F9_15 -42.3(9) . . . . ?
O1_15 C1_15 C4_15 F8_15 -165.0(7) . . . . ?
C3_15 C1_15 C4_15 F8_15 -43.5(9) . . . . ?
C2_15 C1_15 C4_15 F8_15 76.5(8) . . . . ?
Al0H O1_14 C1_14 C4_14 68.3(14) . . . . ?
Al0H O1_14 C1_14 C2_14 -171.4(11) . . . . ?
Al0H O1_14 C1_14 C3_14 -52.8(14) . . . . ?
O1_14 C1_14 C2_14 F1_14 -43.8(11) . . . . ?
C4_14 C1_14 C2_14 F1_14 75.8(11) . . . . ?
C3_14 C1_14 C2_14 F1_14 -165.4(9) . . . . ?
O1_14 C1_14 C2_14 F3_14 76.1(9) . . . . ?
C4_14 C1_14 C2_14 F3_14 -164.3(7) . . . . ?
C3_14 C1_14 C2_14 F3_14 -45.5(9) . . . . ?
O1_14 C1_14 C2_14 F2_14 -163.1(8) . . . . ?
C4_14 C1_14 C2_14 F2_14 -43.5(10) . . . . ?
C3_14 C1_14 C2_14 F2_14 75.3(9) . . . . ?
O1_14 C1_14 C3_14 F5_14 -38.5(9) . . . . ?
C4_14 C1_14 C3_14 F5_14 -160.1(7) . . . . ?
C2_14 C1_14 C3_14 F5_14 80.0(9) . . . . ?
O1_14 C1_14 C3_14 F6_14 -159.5(7) . . . . ?
C4_14 C1_14 C3_14 F6_14 78.9(9) . . . . ?
C2_14 C1_14 C3_14 F6_14 -41.0(9) . . . . ?
O1_14 C1_14 C3_14 F4_14 77.8(9) . . . . ?
C4_14 C1_14 C3_14 F4_14 -43.7(9) . . . . ?
C2_14 C1_14 C3_14 F4_14 -163.7(7) . . . . ?
O1_14 C1_14 C4_14 F8_14 -166.0(9) . . . . ?
C2_14 C1_14 C4_14 F8_14 75.5(11) . . . . ?
C3_14 C1_14 C4_14 F8_14 -42.7(11) . . . . ?
O1_14 C1_14 C4_14 F7_14 -45.6(10) . . . . ?
C2_14 C1_14 C4_14 F7_14 -164.1(8) . . . . ?
C3_14 C1_14 C4_14 F7_14 77.7(9) . . . . ?
O1_14 C1_14 C4_14 F9_14 73.3(9) . . . . ?
C2_14 C1_14 C4_14 F9_14 -45.2(9) . . . . ?
C3_14 C1_14 C4_14 F9_14 -163.4(7) . . . . ?
Al0F O1_12 C1_12 C2_12 -57.7(14) . . . . ?
Al0F O1_12 C1_12 C4_12 -178.2(10) . . . . ?
Al0F O1_12 C1_12 C3_12 62.4(14) . . . . ?
O1_12 C1_12 C2_12 F1_12 -75.9(8) . . . . ?
C4_12 C1_12 C2_12 F1_12 43.4(8) . . . . ?
C3_12 C1_12 C2_12 F1_12 164.0(6) . . . . ?
O1_12 C1_12 C2_12 F3_12 44.4(8) . . . . ?
C4_12 C1_12 C2_12 F3_12 163.8(6) . . . . ?
C3_12 C1_12 C2_12 F3_12 -75.6(7) . . . . ?
O1_12 C1_12 C2_12 F2_12 163.8(6) . . . . ?
C4_12 C1_12 C2_12 F2_12 -76.9(8) . . . . ?
C3_12 C1_12 C2_12 F2_12 43.7(8) . . . . ?
O1_12 C1_12 C3_12 F6_12 161.0(6) . . . . ?
C2_12 C1_12 C3_12 F6_12 -78.3(8) . . . . ?
C4_12 C1_12 C3_12 F6_12 42.6(8) . . . . ?
O1_12 C1_12 C3_12 F4_12 40.9(8) . . . . ?
C2_12 C1_12 C3_12 F4_12 161.5(6) . . . . ?
C4_12 C1_12 C3_12 F4_12 -77.6(8) . . . . ?
O1_12 C1_12 C3_12 F5_12 -78.3(7) . . . . ?
C2_12 C1_12 C3_12 F5_12 42.4(8) . . . . ?
C4_12 C1_12 C3_12 F5_12 163.3(6) . . . . ?
O1_12 C1_12 C4_12 F8_12 169.7(7) . . . . ?
C2_12 C1_12 C4_12 F8_12 49.2(9) . . . . ?
C3_12 C1_12 C4_12 F8_12 -71.2(8) . . . . ?
O1_12 C1_12 C4_12 F7_12 -70.5(8) . . . . ?
C2_12 C1_12 C4_12 F7_12 169.0(6) . . . . ?
C3_12 C1_12 C4_12 F7_12 48.6(8) . . . . ?
O1_12 C1_12 C4_12 F9_12 47.5(8) . . . . ?
C2_12 C1_12 C4_12 F9_12 -73.1(8) . . . . ?
C3_12 C1_12 C4_12 F9_12 166.5(6) . . . . ?
Al0D O1_10 C1_10 C4_10 -170.8(7) . . . . ?
Al0D O1_10 C1_10 C3_10 69.8(10) . . . . ?
Al0D O1_10 C1_10 C2_10 -50.4(11) . . . . ?
O1_10 C1_10 C2_10 F1_10 -40.9(8) . . . . ?
C4_10 C1_10 C2_10 F1_10 78.8(7) . . . . ?
C3_10 C1_10 C2_10 F1_10 -160.8(6) . . . . ?
O1_10 C1_10 C2_10 F3_10 78.0(7) . . . . ?
C4_10 C1_10 C2_10 F3_10 -162.3(6) . . . . ?
C3_10 C1_10 C2_10 F3_10 -41.9(7) . . . . ?
O1_10 C1_10 C2_10 F2_10 -160.6(6) . . . . ?
C4_10 C1_10 C2_10 F2_10 -40.9(8) . . . . ?
C3_10 C1_10 C2_10 F2_10 79.4(7) . . . . ?
O1_10 C1_10 C3_10 F4_10 73.5(7) . . . . ?
C4_10 C1_10 C3_10 F4_10 -45.5(7) . . . . ?
C2_10 C1_10 C3_10 F4_10 -166.0(6) . . . . ?
O1_10 C1_10 C3_10 F5_10 -45.7(7) . . . . ?
C4_10 C1_10 C3_10 F5_10 -164.7(6) . . . . ?
C2_10 C1_10 C3_10 F5_10 74.7(7) . . . . ?
O1_10 C1_10 C3_10 F6_10 -165.6(6) . . . . ?
C4_10 C1_10 C3_10 F6_10 75.4(7) . . . . ?
C2_10 C1_10 C3_10 F6_10 -45.2(7) . . . . ?
O1_10 C1_10 C4_10 F7_10 -41.6(7) . . . . ?
C3_10 C1_10 C4_10 F7_10 77.6(7) . . . . ?
C2_10 C1_10 C4_10 F7_10 -162.1(6) . . . . ?
O1_10 C1_10 C4_10 F8_10 -161.8(6) . . . . ?
C3_10 C1_10 C4_10 F8_10 -42.5(8) . . . . ?
C2_10 C1_10 C4_10 F8_10 77.8(7) . . . . ?
O1_10 C1_10 C4_10 F9_10 78.2(7) . . . . ?
C3_10 C1_10 C4_10 F9_10 -162.6(6) . . . . ?
C2_10 C1_10 C4_10 F9_10 -42.3(8) . . . . ?
Al0D O1_9 C1_9 C2_9 63.9(11) . . . . ?
Al0D O1_9 C1_9 C3_9 -176.8(7) . . . . ?
Al0D O1_9 C1_9 C4_9 -57.5(11) . . . . ?
O1_9 C1_9 C2_9 F1_9 -44.8(8) . . . . ?
C3_9 C1_9 C2_9 F1_9 -162.8(6) . . . . ?
C4_9 C1_9 C2_9 F1_9 77.2(8) . . . . ?
O1_9 C1_9 C2_9 F2_9 -164.9(6) . . . . ?
C3_9 C1_9 C2_9 F2_9 77.1(8) . . . . ?
C4_9 C1_9 C2_9 F2_9 -42.9(8) . . . . ?
O1_9 C1_9 C2_9 F3_9 73.8(7) . . . . ?
C3_9 C1_9 C2_9 F3_9 -44.2(8) . . . . ?
C4_9 C1_9 C2_9 F3_9 -164.2(6) . . . . ?
O1_9 C1_9 C3_9 F6_9 -167.7(6) . . . . ?
C2_9 C1_9 C3_9 F6_9 -47.9(8) . . . . ?
C4_9 C1_9 C3_9 F6_9 72.2(7) . . . . ?
O1_9 C1_9 C3_9 F4_9 71.0(7) . . . . ?
C2_9 C1_9 C3_9 F4_9 -169.2(6) . . . . ?
C4_9 C1_9 C3_9 F4_9 -49.1(7) . . . . ?
O1_9 C1_9 C3_9 F5_9 -47.2(7) . . . . ?
C2_9 C1_9 C3_9 F5_9 72.5(7) . . . . ?
C4_9 C1_9 C3_9 F5_9 -167.3(6) . . . . ?
O1_9 C1_9 C4_9 F7_9 -40.7(8) . . . . ?
C2_9 C1_9 C4_9 F7_9 -162.5(6) . . . . ?
C3_9 C1_9 C4_9 F7_9 77.3(7) . . . . ?
O1_9 C1_9 C4_9 F9_9 78.7(7) . . . . ?
C2_9 C1_9 C4_9 F9_9 -43.2(7) . . . . ?
C3_9 C1_9 C4_9 F9_9 -163.3(6) . . . . ?
O1_9 C1_9 C4_9 F8_9 -161.4(6) . . . . ?
C2_9 C1_9 C4_9 F8_9 76.8(7) . . . . ?
C3_9 C1_9 C4_9 F8_9 -43.3(8) . . . . ?
Al0D O1_8 C1_8 C3_8 114.5(12) . . . . ?
Al0D O1_8 C1_8 C2_8 -6.7(15) . . . . ?
Al0D O1_8 C1_8 C4_8 -126.5(11) . . . . ?
O1_8 C1_8 C2_8 F2_8 164.3(6) . . . . ?
C3_8 C1_8 C2_8 F2_8 42.8(8) . . . . ?
C4_8 C1_8 C2_8 F2_8 -76.3(8) . . . . ?
O1_8 C1_8 C2_8 F1_8 -73.7(8) . . . . ?
C3_8 C1_8 C2_8 F1_8 164.8(6) . . . . ?
C4_8 C1_8 C2_8 F1_8 45.7(8) . . . . ?
O1_8 C1_8 C2_8 F3_8 44.4(8) . . . . ?
C3_8 C1_8 C2_8 F3_8 -77.1(7) . . . . ?
C4_8 C1_8 C2_8 F3_8 163.8(6) . . . . ?
O1_8 C1_8 C3_8 F5_8 -76.0(8) . . . . ?
C2_8 C1_8 C3_8 F5_8 45.5(8) . . . . ?
C4_8 C1_8 C3_8 F5_8 165.0(6) . . . . ?
O1_8 C1_8 C3_8 F4_8 44.0(8) . . . . ?
C2_8 C1_8 C3_8 F4_8 165.5(6) . . . . ?
C4_8 C1_8 C3_8 F4_8 -75.0(7) . . . . ?
O1_8 C1_8 C3_8 F6_8 163.8(6) . . . . ?
C2_8 C1_8 C3_8 F6_8 -74.8(8) . . . . ?
C4_8 C1_8 C3_8 F6_8 44.8(8) . . . . ?
O1_8 C1_8 C4_8 F9_8 45.0(8) . . . . ?
C3_8 C1_8 C4_8 F9_8 165.0(6) . . . . ?
C2_8 C1_8 C4_8 F9_8 -75.2(7) . . . . ?
O1_8 C1_8 C4_8 F7_8 -75.0(7) . . . . ?
C3_8 C1_8 C4_8 F7_8 45.0(8) . . . . ?
C2_8 C1_8 C4_8 F7_8 164.8(6) . . . . ?
O1_8 C1_8 C4_8 F8_8 163.9(6) . . . . ?
C3_8 C1_8 C4_8 F8_8 -76.2(7) . . . . ?
C2_8 C1_8 C4_8 F8_8 43.7(8) . . . . ?
Al0G O1_7 C1_7 C3_7 47.9(11) . . . . ?
Al0G O1_7 C1_7 C2_7 -74.1(10) . . . . ?
Al0G O1_7 C1_7 C4_7 167.4(7) . . . . ?
O1_7 C1_7 C2_7 F3_7 46.9(8) . . . . ?
C3_7 C1_7 C2_7 F3_7 -76.5(7) . . . . ?
C4_7 C1_7 C2_7 F3_7 163.9(6) . . . . ?
O1_7 C1_7 C2_7 F1_7 -73.2(8) . . . . ?
C3_7 C1_7 C2_7 F1_7 163.4(6) . . . . ?
C4_7 C1_7 C2_7 F1_7 43.8(8) . . . . ?
O1_7 C1_7 C2_7 F2_7 166.8(6) . . . . ?
C3_7 C1_7 C2_7 F2_7 43.4(8) . . . . ?
C4_7 C1_7 C2_7 F2_7 -76.3(8) . . . . ?
O1_7 C1_7 C3_7 F4_7 37.1(8) . . . . ?
C2_7 C1_7 C3_7 F4_7 158.9(6) . . . . ?
C4_7 C1_7 C3_7 F4_7 -81.2(7) . . . . ?
O1_7 C1_7 C3_7 F5_7 -82.2(7) . . . . ?
C2_7 C1_7 C3_7 F5_7 39.6(8) . . . . ?
C4_7 C1_7 C3_7 F5_7 159.5(6) . . . . ?
O1_7 C1_7 C3_7 F6_7 157.6(6) . . . . ?
C2_7 C1_7 C3_7 F6_7 -80.7(7) . . . . ?
C4_7 C1_7 C3_7 F6_7 39.3(7) . . . . ?
O1_7 C1_7 C4_7 F7_7 -71.3(7) . . . . ?
C3_7 C1_7 C4_7 F7_7 50.2(7) . . . . ?
C2_7 C1_7 C4_7 F7_7 170.3(6) . . . . ?
O1_7 C1_7 C4_7 F9_7 47.7(8) . . . . ?
C3_7 C1_7 C4_7 F9_7 169.2(6) . . . . ?
C2_7 C1_7 C4_7 F9_7 -70.7(7) . . . . ?
O1_7 C1_7 C4_7 F8_7 168.0(6) . . . . ?
C3_7 C1_7 C4_7 F8_7 -70.5(7) . . . . ?
C2_7 C1_7 C4_7 F8_7 49.6(8) . . . . ?
Al0G O1_6 C1_6 C3_6 168.0(7) . . . . ?
Al0G O1_6 C1_6 C2_6 48.1(11) . . . . ?
Al0G O1_6 C1_6 C4_6 -73.2(10) . . . . ?
O1_6 C1_6 C2_6 F3_6 39.9(8) . . . . ?
C3_6 C1_6 C2_6 F3_6 -79.2(7) . . . . ?
C4_6 C1_6 C2_6 F3_6 160.9(6) . . . . ?
O1_6 C1_6 C2_6 F1_6 -79.7(7) . . . . ?
C3_6 C1_6 C2_6 F1_6 161.2(6) . . . . ?
C4_6 C1_6 C2_6 F1_6 41.3(8) . . . . ?
O1_6 C1_6 C2_6 F2_6 159.8(6) . . . . ?
C3_6 C1_6 C2_6 F2_6 40.7(8) . . . . ?
C4_6 C1_6 C2_6 F2_6 -79.1(7) . . . . ?
O1_6 C1_6 C3_6 F6_6 161.7(6) . . . . ?
C2_6 C1_6 C3_6 F6_6 -78.3(8) . . . . ?
C4_6 C1_6 C3_6 F6_6 42.4(8) . . . . ?
O1_6 C1_6 C3_6 F4_6 41.3(8) . . . . ?
C2_6 C1_6 C3_6 F4_6 161.3(6) . . . . ?
C4_6 C1_6 C3_6 F4_6 -77.9(7) . . . . ?
O1_6 C1_6 C3_6 F5_6 -77.2(7) . . . . ?
C2_6 C1_6 C3_6 F5_6 42.8(8) . . . . ?
C4_6 C1_6 C3_6 F5_6 163.5(6) . . . . ?
O1_6 C1_6 C4_6 F7_6 -72.7(7) . . . . ?
C3_6 C1_6 C4_6 F7_6 45.8(8) . . . . ?
C2_6 C1_6 C4_6 F7_6 166.2(6) . . . . ?
O1_6 C1_6 C4_6 F8_6 166.5(6) . . . . ?
C3_6 C1_6 C4_6 F8_6 -75.1(7) . . . . ?
C2_6 C1_6 C4_6 F8_6 45.3(8) . . . . ?
O1_6 C1_6 C4_6 F9_6 46.3(8) . . . . ?
C3_6 C1_6 C4_6 F9_6 164.7(6) . . . . ?
C2_6 C1_6 C4_6 F9_6 -74.9(7) . . . . ?
Al0G O1_5 C1_5 C4_5 -109.7(12) . . . . ?
Al0G O1_5 C1_5 C3_5 129.7(11) . . . . ?
Al0G O1_5 C1_5 C2_5 9.9(15) . . . . ?
O1_5 C1_5 C2_5 F1_5 -46.1(8) . . . . ?
C4_5 C1_5 C2_5 F1_5 73.9(7) . . . . ?
C3_5 C1_5 C2_5 F1_5 -165.0(6) . . . . ?
O1_5 C1_5 C2_5 F3_5 72.7(7) . . . . ?
C4_5 C1_5 C2_5 F3_5 -167.3(6) . . . . ?
C3_5 C1_5 C2_5 F3_5 -46.1(8) . . . . ?
O1_5 C1_5 C2_5 F2_5 -166.3(6) . . . . ?
C4_5 C1_5 C2_5 F2_5 -46.3(8) . . . . ?
C3_5 C1_5 C2_5 F2_5 74.9(8) . . . . ?
O1_5 C1_5 C3_5 F5_5 -45.0(8) . . . . ?
C4_5 C1_5 C3_5 F5_5 -165.1(6) . . . . ?
C2_5 C1_5 C3_5 F5_5 74.6(7) . . . . ?
O1_5 C1_5 C3_5 F4_5 74.7(7) . . . . ?
C4_5 C1_5 C3_5 F4_5 -45.4(8) . . . . ?
C2_5 C1_5 C3_5 F4_5 -165.8(6) . . . . ?
O1_5 C1_5 C3_5 F6_5 -165.2(6) . . . . ?
C4_5 C1_5 C3_5 F6_5 74.7(7) . . . . ?
C2_5 C1_5 C3_5 F6_5 -45.6(8) . . . . ?
O1_5 C1_5 C4_5 F9_5 71.2(8) . . . . ?
C3_5 C1_5 C4_5 F9_5 -169.6(6) . . . . ?
C2_5 C1_5 C4_5 F9_5 -48.7(8) . . . . ?
O1_5 C1_5 C4_5 F7_5 -48.5(8) . . . . ?
C3_5 C1_5 C4_5 F7_5 70.8(8) . . . . ?
C2_5 C1_5 C4_5 F7_5 -168.4(6) . . . . ?
O1_5 C1_5 C4_5 F8_5 -167.8(6) . . . . ?
C3_5 C1_5 C4_5 F8_5 -48.6(8) . . . . ?
C2_5 C1_5 C4_5 F8_5 72.3(8) . . . . ?
Al0E O1_4 C1_4 C3_4 -59.9(11) . . . . ?
Al0E O1_4 C1_4 C4_4 62.2(10) . . . . ?
Al0E O1_4 C1_4 C2_4 -179.0(7) . . . . ?
O1_4 C1_4 C2_4 F1_4 -71.1(7) . . . . ?
C3_4 C1_4 C2_4 F1_4 168.8(6) . . . . ?
C4_4 C1_4 C2_4 F1_4 48.7(7) . . . . ?
O1_4 C1_4 C2_4 F3_4 48.1(7) . . . . ?
C3_4 C1_4 C2_4 F3_4 -72.1(7) . . . . ?
C4_4 C1_4 C2_4 F3_4 167.9(6) . . . . ?
O1_4 C1_4 C2_4 F2_4 168.7(6) . . . . ?
C3_4 C1_4 C2_4 F2_4 48.6(8) . . . . ?
C4_4 C1_4 C2_4 F2_4 -71.5(7) . . . . ?
O1_4 C1_4 C3_4 F5_4 -74.7(8) . . . . ?
C4_4 C1_4 C3_4 F5_4 162.6(6) . . . . ?
C2_4 C1_4 C3_4 F5_4 43.0(8) . . . . ?
O1_4 C1_4 C3_4 F6_4 163.9(7) . . . . ?
C4_4 C1_4 C3_4 F6_4 41.2(9) . . . . ?
C2_4 C1_4 C3_4 F6_4 -78.5(8) . . . . ?
O1_4 C1_4 C3_4 F4_4 44.2(8) . . . . ?
C4_4 C1_4 C3_4 F4_4 -78.5(7) . . . . ?
C2_4 C1_4 C3_4 F4_4 161.8(6) . . . . ?
O1_4 C1_4 C4_4 F9_4 40.2(8) . . . . ?
C3_4 C1_4 C4_4 F9_4 163.0(6) . . . . ?
C2_4 C1_4 C4_4 F9_4 -77.2(7) . . . . ?
O1_4 C1_4 C4_4 F8_4 161.9(6) . . . . ?
C3_4 C1_4 C4_4 F8_4 -75.3(7) . . . . ?
C2_4 C1_4 C4_4 F8_4 44.5(8) . . . . ?
O1_4 C1_4 C4_4 F7_4 -79.4(7) . . . . ?
C3_4 C1_4 C4_4 F7_4 43.4(7) . . . . ?
C2_4 C1_4 C4_4 F7_4 163.2(6) . . . . ?
Al0E O1_3 C1_3 C4_3 49.4(10) . . . . ?
Al0E O1_3 C1_3 C2_3 169.5(7) . . . . ?
Al0E O1_3 C1_3 C3_3 -71.6(10) . . . . ?
O1_3 C1_3 C2_3 F3_3 40.8(7) . . . . ?
C4_3 C1_3 C2_3 F3_3 161.7(6) . . . . ?
C3_3 C1_3 C2_3 F3_3 -79.2(7) . . . . ?
O1_3 C1_3 C2_3 F1_3 -77.9(7) . . . . ?
C4_3 C1_3 C2_3 F1_3 43.1(7) . . . . ?
C3_3 C1_3 C2_3 F1_3 162.1(6) . . . . ?
O1_3 C1_3 C2_3 F2_3 161.2(6) . . . . ?
C4_3 C1_3 C2_3 F2_3 -77.8(7) . . . . ?
C3_3 C1_3 C2_3 F2_3 41.2(8) . . . . ?
O1_3 C1_3 C3_3 F6_3 165.6(6) . . . . ?
C4_3 C1_3 C3_3 F6_3 43.8(7) . . . . ?
C2_3 C1_3 C3_3 F6_3 -75.2(7) . . . . ?
O1_3 C1_3 C3_3 F5_3 -72.9(7) . . . . ?
C4_3 C1_3 C3_3 F5_3 165.3(6) . . . . ?
C2_3 C1_3 C3_3 F5_3 46.3(7) . . . . ?
O1_3 C1_3 C3_3 F4_3 45.6(7) . . . . ?
C4_3 C1_3 C3_3 F4_3 -76.2(7) . . . . ?
C2_3 C1_3 C3_3 F4_3 164.8(5) . . . . ?
O1_3 C1_3 C4_3 F7_3 -78.1(7) . . . . ?
C2_3 C1_3 C4_3 F7_3 162.0(6) . . . . ?
C3_3 C1_3 C4_3 F7_3 43.5(7) . . . . ?
O1_3 C1_3 C4_3 F8_3 160.9(6) . . . . ?
C2_3 C1_3 C4_3 F8_3 41.0(7) . . . . ?
C3_3 C1_3 C4_3 F8_3 -77.6(7) . . . . ?
O1_3 C1_3 C4_3 F9_3 41.3(7) . . . . ?
C2_3 C1_3 C4_3 F9_3 -78.6(7) . . . . ?
C3_3 C1_3 C4_3 F9_3 162.8(6) . . . . ?
Al0E O1_2 C1_2 C2_2 -120.9(11) . . . . ?
Al0E O1_2 C1_2 C3_2 -0.3(14) . . . . ?
Al0E O1_2 C1_2 C4_2 120.4(11) . . . . ?
O1_2 C1_2 C2_2 F1_2 -45.7(8) . . . . ?
C3_2 C1_2 C2_2 F1_2 -166.6(6) . . . . ?
C4_2 C1_2 C2_2 F1_2 72.1(7) . . . . ?
O1_2 C1_2 C2_2 F3_2 75.0(7) . . . . ?
C3_2 C1_2 C2_2 F3_2 -45.9(8) . . . . ?
C4_2 C1_2 C2_2 F3_2 -167.2(6) . . . . ?
O1_2 C1_2 C2_2 F2_2 -165.6(6) . . . . ?
C3_2 C1_2 C2_2 F2_2 73.5(8) . . . . ?
C4_2 C1_2 C2_2 F2_2 -47.8(8) . . . . ?
O1_2 C1_2 C3_2 F5_2 -43.9(8) . . . . ?
C2_2 C1_2 C3_2 F5_2 75.9(7) . . . . ?
C4_2 C1_2 C3_2 F5_2 -163.3(6) . . . . ?
O1_2 C1_2 C3_2 F4_2 74.8(7) . . . . ?
C2_2 C1_2 C3_2 F4_2 -165.4(6) . . . . ?
C4_2 C1_2 C3_2 F4_2 -44.5(7) . . . . ?
O1_2 C1_2 C3_2 F6_2 -165.0(6) . . . . ?
C2_2 C1_2 C3_2 F6_2 -45.2(8) . . . . ?
C4_2 C1_2 C3_2 F6_2 75.7(7) . . . . ?
O1_2 C1_2 C4_2 F7_2 -46.3(7) . . . . ?
C2_2 C1_2 C4_2 F7_2 -164.3(6) . . . . ?
C3_2 C1_2 C4_2 F7_2 74.5(7) . . . . ?
O1_2 C1_2 C4_2 F9_2 74.1(7) . . . . ?
C2_2 C1_2 C4_2 F9_2 -44.0(8) . . . . ?
C3_2 C1_2 C4_2 F9_2 -165.2(6) . . . . ?
O1_2 C1_2 C4_2 F8_2 -165.9(6) . . . . ?
C2_2 C1_2 C4_2 F8_2 76.1(7) . . . . ?
C3_2 C1_2 C4_2 F8_2 -45.1(8) . . . . ?
C1_8 O1_8 Al0D O1_10 169.4(12) . . . . ?
C1_8 O1_8 Al0D O1_9 -58.0(13) . . . . ?
C1_8 O1_8 Al0D F00L 55.2(13) . . . . ?
C1_10 O1_10 Al0D O1_8 -9.1(10) . . . . ?
C1_10 O1_10 Al0D O1_9 -143.0(8) . . . . ?
C1_10 O1_10 Al0D F00L 106.5(9) . . . . ?
C1_9 O1_9 Al0D O1_8 -95.4(9) . . . . ?
C1_9 O1_9 Al0D O1_10 37.0(10) . . . . ?
C1_9 O1_9 Al0D F00L 148.8(9) . . . . ?
C1_4 O1_4 Al0E O1_2 93.8(9) . . . . ?
C1_4 O1_4 Al0E O1_3 -39.1(10) . . . . ?
C1_4 O1_4 Al0E F00J -150.0(8) . . . . ?
C1_2 O1_2 Al0E O1_4 63.5(12) . . . . ?
C1_2 O1_2 Al0E O1_3 -163.8(11) . . . . ?
C1_2 O1_2 Al0E F00J -49.7(12) . . . . ?
C1_3 O1_3 Al0E O1_4 144.4(8) . . . . ?
C1_3 O1_3 Al0E O1_2 10.5(9) . . . . ?
C1_3 O1_3 Al0E F00J -105.6(8) . . . . ?
C1_12 O1_12 Al0F O1_21 -151.2(12) . . . . ?
C1_12 O1_12 Al0F O1_20 80.1(12) . . . . ?
C1_12 O1_12 Al0F F00K -33.5(13) . . . . ?
C1_21 O1_21 Al0F O1_12 10.3(10) . . . . ?
C1_21 O1_21 Al0F O1_20 142.8(9) . . . . ?
C1_21 O1_21 Al0F F00K -105.6(9) . . . . ?
C1_20 O1_20 Al0F O1_12 74.7(10) . . . . ?
C1_20 O1_20 Al0F O1_21 -55.5(10) . . . . ?
C1_20 O1_20 Al0F F00K -170.4(9) . . . . ?
C1_5 O1_5 Al0G O1_6 -175.3(12) . . . . ?
C1_5 O1_5 Al0G O1_7 54.0(13) . . . . ?
C1_5 O1_5 Al0G F00L -60.2(13) . . . . ?
C1_6 O1_6 Al0G O1_5 9.8(10) . . . . ?
C1_6 O1_6 Al0G O1_7 141.4(8) . . . . ?
C1_6 O1_6 Al0G F00L -106.7(9) . . . . ?
C1_7 O1_7 Al0G O1_5 106.8(9) . . . . ?
C1_7 O1_7 Al0G O1_6 -23.9(10) . . . . ?
C1_7 O1_7 Al0G F00L -136.8(9) . . . . ?
C1_15 O1_15 Al0H O1_14 154.5(11) . . . . ?
C1_15 O1_15 Al0H O1_16 -75.2(12) . . . . ?
C1_15 O1_15 Al0H F00M 40.0(12) . . . . ?
C1_14 O1_14 Al0H O1_15 9.9(14) . . . . ?
C1_14 O1_14 Al0H O1_16 -123.8(12) . . . . ?
C1_14 O1_14 Al0H F00M 125.6(12) . . . . ?
C1_16 O1_16 Al0H O1_15 -54.9(15) . . . . ?
C1_16 O1_16 Al0H O1_14 76.0(14) . . . . ?
C1_16 O1_16 Al0H F00M -172.2(13) . . . . ?
C1_18 O1_18 Al0I O1_17 64.7(12) . . . . ?
C1_18 O1_18 Al0I O1_19 -164.1(11) . . . . ?
C1_18 O1_18 Al0I F00M -49.0(12) . . . . ?
C1_17 O1_17 Al0I O1_18 69.9(14) . . . . ?
C1_17 O1_17 Al0I O1_19 -61.3(14) . . . . ?
C1_17 O1_17 Al0I F00M -174.1(13) . . . . ?
C1_19 O1_19 Al0I O1_18 -6.3(12) . . . . ?
C1_19 O1_19 Al0I O1_17 128.6(10) . . . . ?
C1_19 O1_19 Al0I F00M -121.4(10) . . . . ?

_refine_diff_density_max         5.737
_refine_diff_density_min         -2.291
_refine_diff_density_rms         0.217

