# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2098339'
loop_
_audit_author_name
_audit_author_address
'Yue Zhao'
;School of Chemistry and Chemical Engineering, Nanjing University
China
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2022-01-13 downloaded from the CCDC.
;
_audit_creation_date             2021-04-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H20 S6'
_chemical_formula_sum            'C38 H20 S6'
_chemical_formula_weight         668.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   12.143(3)
_cell_length_b                   12.143(3)
_cell_length_c                   11.827(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1510.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2452
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.251
_cell_measurement_theta_min      2.592
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1468 before and 0.0838 after correction.
The Ratio of minimum to maximum transmission is 0.6596.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8648
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.320
_diffrn_reflns_theta_min         2.592
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                558
_reflns_number_total             975
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         975
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.1841
_refine_ls_R_factor_gt           0.1345
_refine_ls_restrained_S_all      1.266
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2684
_refine_ls_wR_factor_ref         0.2978
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(S1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Ternary CH refined with riding coordinates:
 C1(H1)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.5470(3) -0.1527(2) 0.6146(4) 0.1069(15) Uani 1 1 d . U . . .
C2 C 0.6305(6) 0.2043(7) 0.6935(8) 0.064(2) Uani 1 1 d . U . . .
C4 C 0.5777(7) -0.0131(7) 0.6931(8) 0.070(2) Uani 1 1 d . U . . .
C1 C 0.666667 0.333333 0.6392(16) 0.062(3) Uani 1 3 d S TU P . .
H1 H 0.666666 0.333332 0.556383 0.075 Uiso 1 3 calc R U P . .
C3 C 0.6049(7) 0.0960(7) 0.6303(10) 0.071(2) Uani 1 1 d . U . . .
H3 H 0.605930 0.096408 0.551632 0.085 Uiso 1 1 calc R U . . .
C5 C 0.6446(10) -0.1948(8) 0.6928(10) 0.089(3) Uani 1 1 d . U . . .
C6 C 0.7233(12) -0.2274(11) 0.6298(13) 0.112(4) Uani 1 1 d . U . . .
H6 H 0.726801 -0.223864 0.551207 0.135 Uiso 1 1 calc R U . . .
C7 C 0.7960(13) -0.2657(12) 0.6942(11) 0.124(5) Uani 1 1 d . U . . .
H7 H 0.846064 -0.292039 0.656468 0.148 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.801(8) . ?
S1 C5 1.769(10) . ?
C2 C2 1.34(2) 10_557 ?
C2 C1 1.539(11) . ?
C2 C3 1.407(11) . ?
C4 C4 1.35(2) 10_557 ?
C4 C3 1.406(12) . ?
C1 H1 0.9800 . ?
C3 H3 0.9300 . ?
C5 C5 1.35(2) 10_557 ?
C5 C6 1.416(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.409(16) . ?
C7 C7 1.32(3) 10_557 ?
C7 H7 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 S1 C4 98.6(4) . . ?
C2 C2 C1 114.6(8) 10_557 . ?
C2 C2 C3 122.1(6) 10_557 . ?
C3 C2 C1 123.2(10) . . ?
C4 C4 S1 121.0(3) 10_557 . ?
C4 C4 C3 121.9(6) 10_557 . ?
C3 C4 S1 117.0(8) . . ?
C2 C1 C2 103.9(9) . 3_665 ?
C2 C1 C2 103.9(9) 2_655 3_665 ?
C2 C1 C2 103.9(9) . 2_655 ?
C2 C1 H1 114.6 . . ?
C2 C1 H1 114.6 2_655 . ?
C2 C1 H1 114.6 3_665 . ?
C2 C3 H3 122.0 . . ?
C4 C3 C2 116.0(10) . . ?
C4 C3 H3 122.0 . . ?
C5 C5 S1 121.5(4) 10_557 . ?
C5 C5 C6 121.8(8) 10_557 . ?
C6 C5 S1 116.7(10) . . ?
C5 C6 H6 122.3 . . ?
C7 C6 C5 115.4(13) . . ?
C7 C6 H6 122.3 . . ?
C6 C7 H7 118.6 . . ?
C7 C7 C6 122.7(8) 10_557 . ?
C7 C7 H7 118.6 10_557 . ?

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
S1 C4 C3 C2 -179.1(5) . . . . ?
S1 C5 C6 C7 -177.4(9) . . . . ?
C2 C2 C1 C2 54.2(8) 10_557 . . 2_655 ?
C2 C2 C1 C2 -54.2(8) 10_557 . . 3_665 ?
C2 C2 C3 C4 0.8(8) 10_557 . . . ?
C4 S1 C5 C5 45.2(4) . . . 10_557 ?
C4 S1 C5 C6 -134.3(8) . . . . ?
C4 C4 C3 C2 -0.8(8) 10_557 . . . ?
C1 C2 C3 C4 177.8(5) . . . . ?
C3 C2 C1 C2 -123.0(11) . . . 2_655 ?
C3 C2 C1 C2 128.6(10) . . . 3_665 ?
C5 S1 C4 C4 -44.9(4) . . . 10_557 ?
C5 S1 C4 C3 133.4(6) . . . . ?
C5 C5 C6 C7 3.0(14) 10_557 . . . ?
C5 C6 C7 C7 -3.1(14) . . . 10_557 ?

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

data_a_a
_database_code_depnum_ccdc_archive 'CCDC 2098340'
loop_
_audit_author_name
_audit_author_address
'Yue Zhao'
;School of Chemistry and Chemical Engineering, Nanjing University
China
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2022-01-13 downloaded from the CCDC.
;
_audit_creation_date             2021-04-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H20 S6, 3(Al C16 F36 O4), C2 H4 Cl2'
_chemical_formula_sum            'C88 H24 Al3 Cl2 F108 O12 S6'
_chemical_formula_weight         3669.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.318(2)
_cell_length_b                   17.946(3)
_cell_length_c                   27.986(5)
_cell_angle_alpha                88.353(5)
_cell_angle_beta                 88.861(5)
_cell_angle_gamma                81.464(5)
_cell_volume                     6114.6(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.441
_cell_measurement_theta_min      2.184
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1297 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.8450.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3578
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            49934
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_min         2.200
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18738
_reflns_number_total             27753
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.647
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2331
_refine_ls_number_reflns         27753
_refine_ls_number_restraints     406
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0839
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1340P)²+15.6552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2325
_refine_ls_wR_factor_ref         0.2620
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C40A-C39 \\sim C40-C39
 with sigma of 0.02
 C42-C39 \\sim C42A-C39
 with sigma of 0.02
 C41-C39 \\sim C39-C41A
 with sigma of 0.02
 F71A-C41A \\sim F72A-C41A \\sim F70A-C41A
 with sigma of 0.02
 F39-C46 \\sim F39A-C46
 with sigma of 0.02
 F37-C46 \\sim F37A-C46
 with sigma of 0.02
 F44A-C44A \\sim F45A-C44A \\sim F43A-C44A
 with sigma of 0.02
 F37A-C46 \\sim F38-C46 \\sim F39A-C46
 with sigma of 0.02
 F42A-C45A \\sim F41A-C45A \\sim F40A-C45A
 with sigma of 0.02
 O12-C39 \\sim O12A-C39
 with sigma of 0.02
 Al3-O12 \\sim Al3-O12A
 with sigma of 0.02
 C65A-C63 \\sim C65-C63 \\sim C66A-C63 \\sim C66-C63 \\sim C64-C63 \\sim
C64A-C63
 with sigma of 0.02
 F84-C64A \\sim F83A-C64A \\sim F82A-C64A
 with sigma of 0.02
 F60-C52 \\sim F59-C52 \\sim F58-C52
 with sigma of 0.02
 F115-C90 \\sim F118-C90 \\sim F117-C90
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C42 \\sim C42A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C41 \\sim C41A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C45A \\sim C45: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C44A \\sim C44: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
F44A \\sim F44 \\sim F43A \\sim F43 \\sim F45 \\sim F45A \\sim F42 \\sim F42A
\\sim F41 \\sim F52 \\sim F40 \\sim F40A: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004 within 2A
F39 \\sim F39A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
F37 \\sim F37A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C66A \\sim C66: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C90 \\sim C52: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
Uanis(C45A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F62) \\sim Ueq, Uanis(F63) \\sim Ueq, Uanis(F61) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 F90, F84, F89, C63, F88, C65, C66, C64, F82, F87, F86, F85, F83
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F83A, F85A, C63, C66A, C64A, F88A, F87A, C65A, F84A, F82A, F90A, F89A, F86A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F80, C68, F81, F79
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(F70A)=Sof(C41A)=Sof(F72A)=Sof(F71A)=1-FVAR(1)
 Sof(F72)=Sof(F70)=Sof(F71)=Sof(C41)=FVAR(1)
 Sof(F66A)=Sof(C40A)=Sof(F64A)=Sof(F65A)=1-FVAR(2)
 Sof(F64)=Sof(F66)=Sof(F65)=Sof(C40)=FVAR(2)
 Sof(C42A)=Sof(F67A)=Sof(F68A)=Sof(F69A)=1-FVAR(3)
 Sof(F67)=Sof(F69)=Sof(F68)=Sof(C42)=FVAR(3)
 Sof(F39A)=Sof(F37A)=1-FVAR(4)
 Sof(F37)=Sof(F39)=FVAR(4)
 Sof(F42A)=Sof(F40A)=Sof(F41A)=Sof(C45A)=Sof(F44A)=Sof(F43A)=Sof(F45A)=
 Sof(C44A)=1-FVAR(5)
 Sof(F45)=Sof(F44)=Sof(F43)=Sof(C44)=Sof(F42)=Sof(F40)=Sof(F41)=Sof(C45)=FVAR(5)
 Sof(O12)=1-FVAR(6)
 Sof(O12A)=FVAR(6)
 Sof(F83A)=Sof(F86A)=Sof(F85A)=Sof(C66A)=Sof(C64A)=Sof(F88A)=Sof(F87A)=
 Sof(C65A)=Sof(F84A)=Sof(F82A)=Sof(F90A)=Sof(F89A)=1-FVAR(7)
 Sof(F90)=Sof(F84)=Sof(F89)=Sof(F88)=Sof(C65)=Sof(C66)=Sof(C64)=Sof(F82)=
 Sof(F87)=Sof(F86)=Sof(F85)=Sof(F83)=FVAR(7)
 Sof(F117)=Sof(F115)=Sof(F118)=Sof(C90)=1-FVAR(8)
 Sof(F59)=Sof(F58)=Sof(F60)=Sof(C52)=FVAR(8)
6.a Ternary CH refined with riding coordinates:
 C14(H14), C13(H13)
6.b Secondary CH2 refined with riding coordinates:
 C87(H87A,H87B), C88(H88A,H88B)
6.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C32(H32), C20(H20), C29(H29), C17(H17), C9(H9), C35(H35), C38(H38),
 C4(H4), C36(H36), C1(H1), C25(H25), C37(H37), C2(H2), C3(H3), C24(H24),
 C22(H22), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S5 S 0.75222(9) 0.29252(7) 0.10949(4) 0.0283(2) Uani 1 1 d . . . . .
S6 S 0.97040(10) 0.38466(6) 0.13198(4) 0.0303(2) Uani 1 1 d . . . . .
S2 S 1.08792(10) -0.13209(6) 0.25267(5) 0.0327(3) Uani 1 1 d . . . . .
S1 S 1.31251(10) -0.04652(7) 0.27478(5) 0.0345(3) Uani 1 1 d . . . . .
S4 S 0.66372(10) 0.23822(7) 0.42212(4) 0.0340(3) Uani 1 1 d . . . . .
S3 S 0.87259(11) 0.34509(7) 0.42801(5) 0.0349(3) Uani 1 1 d . . . . .
Al1 Al 0.39151(10) 0.41053(7) 0.24619(4) 0.0206(3) Uani 1 1 d . . . . .
Al2 Al 0.78166(12) 0.81046(7) 0.08897(5) 0.0259(3) Uani 1 1 d . . . . .
Al3 Al 0.82052(11) 0.81811(7) 0.44245(5) 0.0262(3) Uani 1 1 d D . . . .
Cl1 Cl 0.12739(16) 0.09472(10) 0.15185(6) 0.0600(4) Uani 1 1 d . . . . .
Cl2 Cl 0.2414(2) -0.08680(11) 0.14510(7) 0.0784(6) Uani 1 1 d . . . . .
F1 F 0.6131(2) 0.25199(16) 0.26121(11) 0.0337(6) Uani 1 1 d . . . . .
F4 F 0.4414(2) 0.27681(16) 0.32276(9) 0.0338(6) Uani 1 1 d . . . . .
F6 F 0.3090(2) 0.21762(17) 0.30658(10) 0.0358(6) Uani 1 1 d . . . . .
F3 F 0.5690(2) 0.26777(16) 0.18754(10) 0.0352(6) Uani 1 1 d . . . . .
F2 F 0.5861(2) 0.15728(15) 0.22109(11) 0.0368(7) Uani 1 1 d . . . . .
F8 F 0.3804(2) 0.12278(15) 0.22547(11) 0.0358(6) Uani 1 1 d . . . . .
F7 F 0.2555(2) 0.21838(16) 0.21426(11) 0.0346(6) Uani 1 1 d . . . . .
F9 F 0.3933(3) 0.19904(17) 0.16537(10) 0.0368(7) Uani 1 1 d . . . . .
O1 O 0.3836(2) 0.31797(16) 0.23284(11) 0.0233(6) Uani 1 1 d . . . . .
F21 F 0.1422(2) 0.51357(18) 0.14590(11) 0.0408(7) Uani 1 1 d . . . . .
F19 F 0.2457(3) 0.59596(16) 0.16501(11) 0.0436(7) Uani 1 1 d . . . . .
F5 F 0.4753(3) 0.15872(16) 0.30790(11) 0.0409(7) Uani 1 1 d . . . . .
O2 O 0.3428(3) 0.46495(17) 0.19714(11) 0.0278(7) Uani 1 1 d . . . . .
F15 F 0.1963(3) 0.35943(17) 0.36790(12) 0.0437(7) Uani 1 1 d . . . . .
F24 F 0.2311(3) 0.36987(18) 0.15513(12) 0.0441(7) Uani 1 1 d . . . . .
F14 F 0.3025(3) 0.4368(2) 0.38867(11) 0.0505(8) Uani 1 1 d . . . . .
F18 F 0.2206(3) 0.57806(18) 0.27189(13) 0.0523(9) Uani 1 1 d . . . . .
F28 F 0.4595(3) 0.56083(17) 0.27344(14) 0.0496(8) Uani 1 1 d . . . . .
F23 F 0.3955(3) 0.34758(19) 0.12326(11) 0.0536(9) Uani 1 1 d . . . . .
O3 O 0.5269(3) 0.41558(17) 0.25871(12) 0.0294(7) Uani 1 1 d . . . . .
O8 O 0.7987(3) 0.76313(18) 0.14370(12) 0.0312(7) Uani 1 1 d . . . . .
F20 F 0.2432(3) 0.5616(2) 0.09236(11) 0.0514(9) Uani 1 1 d . . . . .
F10 F 0.1459(3) 0.36406(19) 0.27614(13) 0.0501(8) Uani 1 1 d . . . . .
F26 F 0.5283(3) 0.4440(2) 0.14468(12) 0.0530(9) Uani 1 1 d . . . . .
F30 F 0.6189(3) 0.58304(18) 0.29311(15) 0.0542(9) Uani 1 1 d . . . . .
F50 F 0.9749(3) 0.9218(2) 0.35892(11) 0.0489(8) Uani 1 1 d . . . . .
O4 O 0.3103(3) 0.43785(18) 0.29526(11) 0.0287(7) Uani 1 1 d . . . . .
O5 O 0.7323(3) 0.90314(18) 0.10026(12) 0.0324(7) Uani 1 1 d . . . . .
F12 F 0.0970(3) 0.4746(2) 0.24639(12) 0.0547(9) Uani 1 1 d . . . . .
F11 F 0.0233(3) 0.4413(2) 0.31220(13) 0.0522(9) Uani 1 1 d . . . . .
F48 F 1.1201(3) 0.8073(2) 0.50326(13) 0.0515(8) Uani 1 1 d . . . . .
F92 F 0.8343(3) 0.7888(2) -0.03753(12) 0.0548(9) Uani 1 1 d . . . . .
F29 F 0.5897(3) 0.5557(2) 0.22089(14) 0.0559(9) Uani 1 1 d . . . . .
F16 F 0.0891(3) 0.57984(19) 0.32322(15) 0.0615(11) Uani 1 1 d . . . . .
O6 O 0.9099(3) 0.79750(19) 0.06080(12) 0.0325(7) Uani 1 1 d . . . . .
F47 F 1.2228(3) 0.8679(2) 0.45907(14) 0.0528(9) Uani 1 1 d . . . . .
F101 F 1.0033(3) 0.7637(2) 0.16961(13) 0.0523(8) Uani 1 1 d . . . . .
F99 F 0.8519(3) 0.9184(2) 0.00485(13) 0.0565(9) Uani 1 1 d . . . . .
F31 F 0.5153(3) 0.4838(2) 0.35435(13) 0.0602(10) Uani 1 1 d . . . . .
F38 F 0.9084(3) 0.8784(2) 0.56321(15) 0.0583(10) Uani 1 1 d D . . . .
F34 F 0.7566(3) 0.36071(19) 0.27681(17) 0.0628(11) Uani 1 1 d . . . . .
F35 F 0.7859(3) 0.4746(2) 0.26462(18) 0.0655(11) Uani 1 1 d . . . . .
F108 F 0.8604(3) 0.7518(2) 0.24323(12) 0.0532(9) Uani 1 1 d . . . . .
F22 F 0.2603(3) 0.4117(2) 0.08427(12) 0.0584(10) Uani 1 1 d . . . . .
F49 F 0.9439(3) 0.9791(2) 0.42488(13) 0.0613(10) Uani 1 1 d . . . . .
F27 F 0.4539(3) 0.5624(3) 0.13548(15) 0.0650(11) Uani 1 1 d . . . . .
O7 O 0.6911(3) 0.7774(2) 0.05201(13) 0.0377(8) Uani 1 1 d . . . . .
F51 F 1.1045(3) 0.9663(2) 0.39291(14) 0.0565(9) Uani 1 1 d . . . . .
F13 F 0.1271(3) 0.4683(2) 0.39311(12) 0.0575(10) Uani 1 1 d . . . . .
F32 F 0.5940(4) 0.3707(2) 0.34540(14) 0.0658(11) Uani 1 1 d . . . . .
F36 F 0.7109(3) 0.4179(2) 0.21073(15) 0.0621(10) Uani 1 1 d . . . . .
F17 F 0.2532(4) 0.57603(19) 0.34701(14) 0.0618(11) Uani 1 1 d . . . . .
F75 F 0.6600(4) 1.09646(18) 0.12307(14) 0.0655(11) Uani 1 1 d . . . . .
F56 F 0.5760(3) 0.8146(2) 0.41039(15) 0.0639(10) Uani 1 1 d . . . . .
F53 F 1.1846(3) 0.8254(2) 0.36831(14) 0.0644(11) Uani 1 1 d . . . . .
F103 F 0.8243(4) 0.63468(19) 0.09716(13) 0.0649(11) Uani 1 1 d . . . . .
F102 F 1.0229(3) 0.6520(2) 0.20065(13) 0.0565(9) Uani 1 1 d . . . . .
F46 F 1.0818(3) 0.9278(2) 0.49511(13) 0.0583(9) Uani 1 1 d . . . . .
F54 F 1.1579(4) 0.7377(2) 0.41985(15) 0.0659(11) Uani 1 1 d . . . . .
F106 F 0.8280(3) 0.6376(2) 0.24284(13) 0.0594(10) Uani 1 1 d . . . . .
F95 F 1.1203(3) 0.7985(3) 0.07048(14) 0.0701(12) Uani 1 1 d . . . . .
F100 F 1.0169(3) 0.6687(2) 0.12422(13) 0.0614(11) Uani 1 1 d . . . . .
F25 F 0.4468(3) 0.4794(3) 0.07887(12) 0.0650(12) Uani 1 1 d . . . . .
F93 F 1.0000(3) 0.7448(2) -0.05596(13) 0.0626(10) Uani 1 1 d . . . . .
F97 F 0.9890(4) 0.8931(2) -0.04326(13) 0.0667(11) Uani 1 1 d . . . . .
F78 F 0.9226(3) 0.9324(2) 0.13334(17) 0.0674(11) Uani 1 1 d . . . . .
F33 F 0.6903(4) 0.4592(2) 0.35299(15) 0.0669(11) Uani 1 1 d . . . . .
F98 F 1.0164(4) 0.9241(2) 0.02809(15) 0.0747(13) Uani 1 1 d . . . . .
F67 F 1.0168(8) 0.6223(9) 0.4202(7) 0.056(4) Uani 0.62(2) 1 d . . P A 1
F91 F 0.9107(4) 0.6875(2) -0.00197(15) 0.0628(11) Uani 1 1 d . . . . .
F107 F 0.7022(3) 0.7298(3) 0.22382(14) 0.0678(12) Uani 1 1 d . . . . .
F52 F 1.0381(4) 0.7727(2) 0.36570(15) 0.0721(12) Uani 1 1 d . . . . .
F94 F 1.1075(4) 0.6974(3) 0.03222(15) 0.0696(12) Uani 1 1 d . . . . .
F77 F 0.8540(4) 1.0360(2) 0.16482(15) 0.0700(12) Uani 1 1 d . . . . .
F80 F 0.7893(4) 0.9072(2) 0.20198(14) 0.0726(11) Uani 1 1 d . . . . .
O9 O 0.7569(3) 0.8802(3) 0.40036(14) 0.0481(10) Uani 1 1 d . . . . .
F105 F 0.8827(4) 0.56641(19) 0.15895(15) 0.0758(14) Uani 1 1 d . . . . .
O10 O 0.9529(3) 0.8329(3) 0.44722(16) 0.0555(12) Uani 1 1 d . . . . .
F96 F 1.1577(3) 0.7931(3) -0.00444(15) 0.0758(13) Uani 1 1 d . . . . .
F104 F 0.7154(5) 0.6211(3) 0.15556(17) 0.0850(16) Uani 1 1 d . . . . .
F81 F 0.6184(4) 0.9017(3) 0.18146(16) 0.0769(12) Uani 1 1 d . . . . .
F45 F 0.5438(8) 0.8391(6) 0.5302(3) 0.0489(15) Uani 0.488(3) 1 d . U P B 1
O11 O 0.7538(4) 0.8298(3) 0.49626(14) 0.0621(14) Uani 1 1 d . . . . .
C15 C 0.8561(4) 0.1805(2) 0.31102(16) 0.0240(8) Uani 1 1 d . . . . .
C12 C 1.1644(4) 0.0753(3) 0.27963(16) 0.0262(9) Uani 1 1 d . . . . .
H12 H 1.224498 0.098503 0.286934 0.031 Uiso 1 1 calc R U . . .
C32 C 0.8205(3) 0.2110(2) 0.18624(15) 0.0226(8) Uani 1 1 d . . . . .
H32 H 0.763243 0.184531 0.179805 0.027 Uiso 1 1 calc R U . . .
F39A F 0.9017(12) 0.7757(7) 0.5526(5) 0.054(2) Uani 0.358(10) 1 d D U P C 2
C20 C 0.7707(4) 0.1886(3) 0.34384(16) 0.0266(9) Uani 1 1 d . . . . .
H20 H 0.711452 0.162683 0.340366 0.032 Uiso 1 1 calc R U . . .
F79 F 0.6623(5) 1.0075(2) 0.20428(16) 0.0853(14) Uani 1 1 d . . . . .
F57 F 0.4872(3) 0.8844(3) 0.35742(16) 0.0857(16) Uani 1 1 d . . . . .
C29 C 1.0020(4) 0.2856(2) 0.20301(16) 0.0252(9) Uani 1 1 d . . . . .
H29 H 1.063985 0.308189 0.207914 0.030 Uiso 1 1 calc R U . . .
C16 C 0.9478(3) 0.2176(2) 0.31762(15) 0.0234(8) Uani 1 1 d . . . . .
F63 F 0.8061(4) 0.8633(3) 0.31087(16) 0.0859(16) Uani 1 1 d . U . . .
F42A F 0.7113(5) 0.9844(3) 0.5694(2) 0.0372(11) Uani 0.512(3) 1 d D U P B 2
F74 F 0.6493(6) 1.0311(2) 0.06054(16) 0.099(2) Uani 1 1 d . . . . .
C7 C 1.1786(4) -0.0033(2) 0.27191(16) 0.0263(9) Uani 1 1 d . . . . .
C30 C 0.9331(4) 0.3089(2) 0.16395(16) 0.0241(8) Uani 1 1 d . . . . .
C27 C 0.8836(3) 0.1927(2) 0.22581(15) 0.0230(8) Uani 1 1 d . . . . .
F59 F 0.7464(7) 1.0014(5) 0.3271(3) 0.060(2) Uani 0.693(10) 1 d D . P D 1
C78 C 0.4135(4) 0.2239(2) 0.29546(17) 0.0278(9) Uani 1 1 d . . . . .
C17 C 0.9507(4) 0.2663(2) 0.35416(16) 0.0255(9) Uani 1 1 d . . . . .
H17 H 1.010792 0.291572 0.357423 0.031 Uiso 1 1 calc R U . . .
C10 C 0.9698(4) 0.0811(2) 0.26803(15) 0.0239(8) Uani 1 1 d . . . . .
C8 C 1.0865(4) -0.0375(2) 0.26267(17) 0.0262(9) Uani 1 1 d . . . . .
F90 F 0.6650(9) 0.6643(6) -0.0003(4) 0.064(2) Uani 0.613(7) 1 d . . P E 1
C28 C 0.9766(3) 0.2292(2) 0.23374(15) 0.0221(8) Uani 1 1 d . . . . .
C9 C 0.9814(4) 0.0053(2) 0.26149(16) 0.0249(9) Uani 1 1 d . . . . .
H9 H 0.920130 -0.017873 0.256287 0.030 Uiso 1 1 calc R U . . .
C75 C 0.4258(3) 0.2450(2) 0.24164(15) 0.0219(8) Uani 1 1 d . . . . .
C11 C 1.0630(4) 0.1167(2) 0.27634(15) 0.0234(8) Uani 1 1 d . . . . .
F40A F 0.6106(5) 0.9686(3) 0.5087(2) 0.0389(12) Uani 0.512(3) 1 d D U P B 2
F37A F 0.8165(10) 0.8098(8) 0.6155(3) 0.049(2) Uani 0.358(10) 1 d D U P C 2
C31 C 0.8436(4) 0.2710(2) 0.15504(15) 0.0236(8) Uani 1 1 d . . . . .
C14 C 0.8637(3) 0.1364(2) 0.26519(15) 0.0223(8) Uani 1 1 d . . . . .
H14 H 0.798983 0.112039 0.259935 0.027 Uiso 1 1 calc R U . . .
F61 F 0.6837(4) 0.7892(3) 0.32741(19) 0.0928(17) Uani 1 1 d . U . . .
C13 C 1.0366(3) 0.2021(2) 0.27922(15) 0.0224(8) Uani 1 1 d . . . . .
H13 H 1.101087 0.226615 0.284646 0.027 Uiso 1 1 calc R U . . .
F83A F 0.4150(17) 0.7589(14) 0.0819(10) 0.081(4) Uani 0.387(7) 1 d D . P E 2
C19 C 0.7735(4) 0.2363(3) 0.38266(16) 0.0273(9) Uani 1 1 d . . . . .
O12A O 0.8169(5) 0.7300(3) 0.4215(3) 0.033(2) Uani 0.73(2) 1 d D . P A 1
F41A F 0.7836(4) 0.9672(2) 0.49781(17) 0.0248(11) Uani 0.512(3) 1 d D . P B 2
C76 C 0.5505(4) 0.2300(2) 0.22783(17) 0.0276(9) Uani 1 1 d . . . . .
F44 F 0.6510(6) 0.7619(4) 0.5784(2) 0.0417(12) Uani 0.488(3) 1 d . U P B 1
C34 C 0.7846(4) 0.3723(3) 0.07990(15) 0.0282(9) Uani 1 1 d . . . . .
F55 F 0.5227(4) 0.9305(3) 0.4237(2) 0.0991(18) Uani 1 1 d . . . . .
F58 F 0.6623(6) 1.0284(3) 0.3962(2) 0.065(2) Uani 0.693(10) 1 d D . P D 1
F43 F 0.5835(5) 0.8779(4) 0.5961(2) 0.0433(11) Uani 0.488(3) 1 d . U P B 1
C79 C 0.3353(4) 0.4720(3) 0.14932(16) 0.0281(9) Uani 1 1 d . . . . .
C18 C 0.8611(4) 0.2778(3) 0.38689(16) 0.0283(9) Uani 1 1 d . . . . .
F76 F 0.8598(7) 1.0273(3) 0.08677(19) 0.120(3) Uani 1 1 d . . . . .
C6 C 1.3152(4) -0.1380(3) 0.25697(19) 0.0334(10) Uani 1 1 d . . . . .
C33 C 0.8738(4) 0.4093(3) 0.08859(16) 0.0282(9) Uani 1 1 d . . . . .
C35 C 0.7097(4) 0.4013(3) 0.04369(17) 0.0374(11) Uani 1 1 d . . . . .
H35 H 0.649129 0.377794 0.037781 0.045 Uiso 1 1 calc R U . . .
C38 C 0.8902(5) 0.4724(3) 0.06005(19) 0.0371(11) Uani 1 1 d . . . . .
H38 H 0.951080 0.496130 0.064951 0.045 Uiso 1 1 calc R U . . .
C26 C 0.7607(4) 0.3494(3) 0.46580(18) 0.0347(11) Uani 1 1 d . . . . .
C71 C 0.2107(4) 0.4630(2) 0.31446(16) 0.0272(9) Uani 1 1 d . . . . .
F69 F 0.9462(8) 0.5581(5) 0.4733(4) 0.068(3) Uani 0.62(2) 1 d . . P A 1
F86A F 0.606(2) 0.8811(12) -0.0124(8) 0.084(4) Uani 0.387(7) 1 d . . P E 2
F68 F 0.9715(6) 0.6716(5) 0.4826(2) 0.051(3) Uani 0.62(2) 1 d . . P A 1
C43 C 0.7325(4) 0.8580(3) 0.53817(17) 0.0314(10) Uani 1 1 d . . . . .
C81 C 0.2391(4) 0.5367(3) 0.13770(18) 0.0367(11) Uani 1 1 d . . . . .
F84 F 0.5491(11) 0.7642(9) 0.1227(4) 0.105(4) Uani 0.613(7) 1 d . . P E 1
C83 C 0.5982(4) 0.4543(3) 0.27892(19) 0.0330(10) Uani 1 1 d . . . . .
C4 C 1.2400(5) -0.2483(3) 0.2351(2) 0.0431(13) Uani 1 1 d . . . . .
H4 H 1.179668 -0.272683 0.230346 0.052 Uiso 1 1 calc R U . . .
C73 C 0.2078(5) 0.4318(3) 0.36695(18) 0.0370(11) Uani 1 1 d . . . . .
C55 C 0.8458(4) 0.7008(3) 0.16742(17) 0.0344(11) Uani 1 1 d . . . . .
C74 C 0.1172(4) 0.4357(3) 0.28710(19) 0.0379(11) Uani 1 1 d . . . . .
C84 C 0.5669(5) 0.5407(3) 0.2666(2) 0.0415(12) Uani 1 1 d . . . . .
C36 C 0.7275(5) 0.4641(3) 0.01750(18) 0.0408(12) Uani 1 1 d . . . . .
H36 H 0.677797 0.483481 -0.005923 0.049 Uiso 1 1 calc R U . . .
C5 C 1.2229(4) -0.1735(3) 0.24847(19) 0.0331(10) Uani 1 1 d . . . . .
C1 C 1.4216(4) -0.1785(3) 0.2508(2) 0.0420(13) Uani 1 1 d . . . . .
H1 H 1.482849 -0.155564 0.256664 0.050 Uiso 1 1 calc R U . . .
C25 C 0.7591(5) 0.4026(3) 0.5018(2) 0.0432(13) Uani 1 1 d . . . . .
H25 H 0.814406 0.432670 0.502815 0.052 Uiso 1 1 calc R U . . .
C21 C 0.6773(4) 0.3057(3) 0.46376(19) 0.0389(12) Uani 1 1 d . . . . .
C77 C 0.3632(4) 0.1957(3) 0.21132(17) 0.0293(9) Uani 1 1 d . . . . .
C72 C 0.1921(5) 0.5507(3) 0.3140(2) 0.0429(13) Uani 1 1 d . . . . .
C46 C 0.8322(5) 0.8360(3) 0.57132(18) 0.0424(13) Uani 1 1 d D . . . .
F64 F 0.8609(7) 0.6419(4) 0.3490(2) 0.067(3) Uani 0.637(13) 1 d . . P A 1
C50 C 1.0169(5) 0.9319(3) 0.40148(19) 0.0419(12) Uani 1 1 d . . . . .
C37 C 0.8179(5) 0.4990(3) 0.02528(19) 0.0429(13) Uani 1 1 d . . . . .
H37 H 0.829386 0.541016 0.006669 0.051 Uiso 1 1 calc R U . . .
C86 C 0.5996(5) 0.4420(3) 0.3336(2) 0.0453(14) Uani 1 1 d . . . . .
C59 C 0.9688(5) 0.8021(3) 0.02028(18) 0.0380(11) Uani 1 1 d . . . . .
F89 F 0.4895(11) 0.6968(8) -0.0048(5) 0.088(3) Uani 0.613(7) 1 d . . P E 1
C48 C 1.1079(6) 0.7967(3) 0.3956(2) 0.0511(15) Uani 1 1 d . . . . .
C2 C 1.4347(5) -0.2516(3) 0.2363(2) 0.0465(14) Uani 1 1 d . . . . .
H2 H 1.504849 -0.277829 0.231441 0.056 Uiso 1 1 calc R U . . .
F72 F 0.6476(6) 0.6857(4) 0.4658(4) 0.073(3) Uani 0.643(10) 1 d . . P A 1
C39 C 0.8249(4) 0.6541(3) 0.43202(19) 0.0346(11) Uani 1 1 d D . . . .
F73 F 0.5425(5) 1.0133(4) 0.1226(3) 0.159(4) Uani 1 1 d . . . . .
F66 F 0.8465(6) 0.5396(3) 0.3909(3) 0.073(3) Uani 0.637(13) 1 d . . P A 1
C3 C 1.3433(5) -0.2870(3) 0.2287(3) 0.0485(15) Uani 1 1 d . . . . .
H3 H 1.352605 -0.336819 0.219214 0.058 Uiso 1 1 calc R U . . .
C47 C 1.0450(4) 0.8558(3) 0.42902(19) 0.0397(12) Uani 1 1 d . . . . .
F70 F 0.7794(6) 0.6518(4) 0.5156(2) 0.070(2) Uani 0.643(10) 1 d . . P A 1
F60 F 0.5687(5) 1.0118(4) 0.3331(3) 0.073(2) Uani 0.693(10) 1 d D . P D 1
C82 C 0.3046(5) 0.3980(3) 0.12720(19) 0.0420(13) Uani 1 1 d . . . . .
C85 C 0.7154(5) 0.4275(3) 0.2567(3) 0.0480(15) Uani 1 1 d . . . . .
C49 C 1.1185(5) 0.8651(3) 0.4719(2) 0.0424(12) Uani 1 1 d . . . . .
C58 C 0.9753(5) 0.6964(3) 0.1658(2) 0.0438(13) Uani 1 1 d . . . . .
C61 C 0.9572(6) 0.8857(3) 0.0016(2) 0.0504(15) Uani 1 1 d . . . . .
F85A F 0.448(2) 0.8297(14) -0.0148(10) 0.099(5) Uani 0.387(7) 1 d . . P E 2
C56 C 0.8164(7) 0.6287(3) 0.1453(2) 0.0555(17) Uani 1 1 d . . . . .
C51 C 0.6746(5) 0.9026(3) 0.37100(18) 0.0389(12) Uani 1 1 d . . . . .
C67 C 0.7291(5) 0.9642(3) 0.12722(19) 0.0393(12) Uani 1 1 d . . . . .
C62 C 0.9270(5) 0.7553(3) -0.0197(2) 0.0461(14) Uani 1 1 d . . . . .
C63 C 0.5856(5) 0.7743(3) 0.0403(2) 0.0483(9) Uani 1 1 d D . . . .
C80 C 0.4422(5) 0.4892(4) 0.1269(2) 0.0502(15) Uani 1 1 d . . . . .
C54 C 0.5646(5) 0.8819(4) 0.3903(2) 0.0493(14) Uani 1 1 d . . . . .
F65 F 0.6948(9) 0.6251(5) 0.3805(5) 0.091(4) Uani 0.637(13) 1 d . . P A 1
C60 C 1.0905(5) 0.7727(4) 0.0299(2) 0.0562(17) Uani 1 1 d . . . . .
C57 C 0.8089(5) 0.7043(3) 0.2203(2) 0.0449(13) Uani 1 1 d . . . . .
C24 C 0.6765(6) 0.4103(4) 0.5354(2) 0.0589(18) Uani 1 1 d . . . . .
H24 H 0.674632 0.446357 0.558687 0.071 Uiso 1 1 calc R U . . .
F88 F 0.5807(7) 0.6461(5) 0.0662(3) 0.076(2) Uani 0.613(7) 1 d . . P E 1
C87 C 0.2419(6) 0.0592(4) 0.1151(3) 0.0597(17) Uani 1 1 d . . . . .
H87A H 0.246488 0.093394 0.087941 0.072 Uiso 1 1 calc R U . . .
H87B H 0.308691 0.057210 0.133231 0.072 Uiso 1 1 calc R U . . .
F71 F 0.7209(9) 0.5690(5) 0.4688(6) 0.112(6) Uani 0.643(10) 1 d . . P A 1
C88 C 0.2344(6) -0.0163(4) 0.0978(2) 0.0595(18) Uani 1 1 d . . . . .
H88A H 0.293805 -0.030477 0.075064 0.071 Uiso 1 1 calc R U . . .
H88B H 0.165754 -0.014830 0.081201 0.071 Uiso 1 1 calc R U . . .
C22 C 0.5940(5) 0.3124(4) 0.4992(2) 0.0574(18) Uani 1 1 d . . . . .
H22 H 0.538769 0.282290 0.498699 0.069 Uiso 1 1 calc R U . . .
C53 C 0.7019(6) 0.8622(6) 0.3222(3) 0.068(2) Uani 1 1 d . . . . .
C42 C 0.9443(12) 0.6266(14) 0.4485(13) 0.042(4) Uani 0.62(2) 1 d D U P A 1
C45A C 0.7081(7) 0.9458(6) 0.5278(3) 0.0334(17) Uani 0.512(3) 1 d D U P B 2
C23 C 0.5948(6) 0.3641(5) 0.5349(3) 0.066(2) Uani 1 1 d . . . . .
H23 H 0.540511 0.368178 0.558635 0.079 Uiso 1 1 calc R U . . .
C44 C 0.6255(9) 0.8358(7) 0.5613(4) 0.0359(19) Uani 0.488(3) 1 d . U P B 1
C70 C 0.8480(7) 0.9883(4) 0.1297(3) 0.069(2) Uani 1 1 d . . . . .
C68 C 0.6993(7) 0.9469(4) 0.1802(2) 0.0607(12) Uani 1 1 d . . . . .
C69 C 0.6580(10) 1.0301(4) 0.1045(3) 0.098(4) Uani 1 1 d . . . . .
C40 C 0.8105(13) 0.6164(9) 0.3844(5) 0.062(4) Uani 0.637(13) 1 d D . P A 1
C52 C 0.6619(7) 0.9860(6) 0.3564(3) 0.054(2) Uani 0.693(10) 1 d D U P D 1
C41 C 0.7431(10) 0.6403(6) 0.4745(6) 0.069(4) Uani 0.643(10) 1 d D U P A 1
C66A C 0.5858(16) 0.7205(11) -0.0024(7) 0.0619(15) Uani 0.387(7) 1 d D U P E 2
F62 F 0.6439(5) 0.8936(5) 0.28714(16) 0.117(2) Uani 1 1 d . U . . .
C64A C 0.5167(13) 0.7553(11) 0.0859(6) 0.061(2) Uani 0.387(7) 1 d D . P E 2
F88A F 0.6215(13) 0.7429(10) -0.0409(5) 0.081(3) Uani 0.387(7) 1 d . . P E 2
F87A F 0.5044(10) 0.9034(6) 0.0541(5) 0.063(3) Uani 0.387(7) 1 d . . P E 2
C65 C 0.5558(14) 0.8255(9) -0.0050(6) 0.081(2) Uani 0.613(7) 1 d D . P E 1
F70A F 0.7165(12) 0.5495(8) 0.4308(6) 0.076(5) Uani 0.357(10) 1 d D . P A 2
C41A C 0.7269(13) 0.6148(9) 0.4525(6) 0.069(4) Uani 0.357(10) 1 d D U P A 2
F72A F 0.6296(12) 0.6590(11) 0.4470(7) 0.092(6) Uani 0.357(10) 1 d D . P A 2
F71A F 0.7416(18) 0.5901(9) 0.4983(6) 0.090(7) Uani 0.357(10) 1 d D . P A 2
F66A F 0.8603(9) 0.5836(9) 0.3593(4) 0.063(5) Uani 0.363(13) 1 d . . P A 2
C40A C 0.821(2) 0.6526(17) 0.3766(6) 0.062(7) Uani 0.363(13) 1 d D . P A 2
F64A F 0.7190(12) 0.6651(15) 0.3607(6) 0.090(6) Uani 0.363(13) 1 d . . P A 2
F65A F 0.8763(11) 0.6996(7) 0.3586(4) 0.065(4) Uani 0.363(13) 1 d . . P A 2
C42A C 0.933(2) 0.611(3) 0.453(2) 0.042(4) Uani 0.38(2) 1 d D U P A 2
F67A F 1.013(2) 0.6214(12) 0.4119(12) 0.071(8) Uani 0.38(2) 1 d . . P A 2
F68A F 0.9475(11) 0.6249(11) 0.4948(5) 0.072(6) Uani 0.38(2) 1 d . . P A 2
F69A F 0.9362(13) 0.5348(8) 0.4496(8) 0.068(5) Uani 0.38(2) 1 d . . P A 2
F42 F 0.6795(6) 0.9382(4) 0.6045(2) 0.0535(12) Uani 0.488(3) 1 d . U P B 1
F44A F 0.7092(7) 0.7259(5) 0.5513(3) 0.0684(15) Uani 0.512(3) 1 d D U P B 2
F40 F 0.5796(7) 0.9469(5) 0.5369(3) 0.0672(18) Uani 0.488(3) 1 d . U P B 1
F41 F 0.7289(7) 0.9835(5) 0.5410(3) 0.0590(14) Uani 0.488(3) 1 d . U P B 1
F43A F 0.6081(7) 0.7987(5) 0.5888(3) 0.0618(12) Uani 0.512(3) 1 d D U P B 2
F45A F 0.5676(9) 0.8151(6) 0.5202(4) 0.0623(16) Uani 0.512(3) 1 d D U P B 2
C45 C 0.6830(10) 0.9315(7) 0.5554(4) 0.0403(18) Uani 0.488(3) 1 d . U P B 1
C44A C 0.6556(9) 0.7969(7) 0.5485(3) 0.0439(19) Uani 0.512(3) 1 d D U P B 2
F37 F 0.8017(5) 0.8557(5) 0.61704(18) 0.0493(16) Uani 0.642(10) 1 d D U P C 1
F39 F 0.8672(7) 0.7633(3) 0.5697(3) 0.0528(17) Uani 0.642(10) 1 d D U P C 1
O12 O 0.7991(11) 0.7238(6) 0.4489(8) 0.030(5) Uani 0.27(2) 1 d D . P A 2
C65A C 0.5300(15) 0.8558(9) 0.0236(8) 0.058(3) Uani 0.387(7) 1 d D . P E 2
C66 C 0.5773(10) 0.6907(6) 0.0276(5) 0.0583(14) Uani 0.613(7) 1 d D U P E 1
C64 C 0.5037(11) 0.7942(10) 0.0824(5) 0.076(2) Uani 0.613(7) 1 d D . P E 1
F82 F 0.4886(7) 0.8723(6) 0.0825(5) 0.108(3) Uani 0.613(7) 1 d . . P E 1
F84A F 0.5344(16) 0.7997(10) 0.1220(7) 0.071(4) Uani 0.387(7) 1 d . . P E 2
F82A F 0.5410(11) 0.6863(8) 0.0958(7) 0.092(3) Uani 0.387(7) 1 d D . P E 2
F90A F 0.6473(17) 0.6500(10) 0.0161(8) 0.084(4) Uani 0.387(7) 1 d . . P E 2
F87 F 0.6051(8) 0.7915(6) -0.0443(3) 0.084(2) Uani 0.613(7) 1 d . . P E 1
F86 F 0.5860(12) 0.8929(8) 0.0026(5) 0.091(3) Uani 0.613(7) 1 d . . P E 1
F85 F 0.4411(13) 0.8509(9) -0.0011(5) 0.094(3) Uani 0.613(7) 1 d . . P E 1
F89A F 0.4841(19) 0.6789(15) 0.0123(8) 0.090(4) Uani 0.387(7) 1 d . . P E 2
F83 F 0.4065(10) 0.7810(8) 0.0735(6) 0.083(3) Uani 0.613(7) 1 d . . P E 1
F117 F 0.7073(16) 1.0020(8) 0.4268(6) 0.088(6) Uani 0.307(10) 1 d D . P D 2
F115 F 0.5771(15) 1.0308(11) 0.3737(8) 0.101(7) Uani 0.307(10) 1 d D . P D 2
F118 F 0.759(2) 1.0121(10) 0.3521(10) 0.099(8) Uani 0.307(10) 1 d D . P D 2
C90 C 0.6787(13) 0.9954(17) 0.3819(7) 0.054(3) Uani 0.307(10) 1 d D U P D 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
S5 C31 1.715(4) . ?
S5 C34 1.727(5) . ?
S6 C30 1.721(4) . ?
S6 C33 1.719(5) . ?
S2 C8 1.727(4) . ?
S2 C5 1.721(5) . ?
S1 C7 1.718(5) . ?
S1 C6 1.724(5) . ?
S4 C19 1.726(5) . ?
S4 C21 1.733(5) . ?
S3 C18 1.714(5) . ?
S3 C26 1.714(5) . ?
Al1 O1 1.730(3) . ?
Al1 O2 1.726(3) . ?
Al1 O3 1.726(3) . ?
Al1 O4 1.722(3) . ?
Al2 O8 1.731(4) . ?
Al2 O5 1.720(3) . ?
Al2 O6 1.739(4) . ?
Al2 O7 1.716(4) . ?
Al3 O9 1.716(4) . ?
Al3 O10 1.698(4) . ?
Al3 O11 1.704(4) . ?
Al3 O12A 1.709(5) . ?
Al3 O12 1.755(12) . ?
Cl1 C87 1.780(7) . ?
Cl2 C88 1.798(7) . ?
F1 C76 1.327(6) . ?
F4 C78 1.324(5) . ?
F6 C78 1.338(5) . ?
F3 C76 1.332(5) . ?
F2 C76 1.331(5) . ?
F8 C77 1.343(5) . ?
F7 C77 1.331(5) . ?
F9 C77 1.333(5) . ?
O1 C75 1.353(5) . ?
F21 C81 1.333(6) . ?
F19 C81 1.341(6) . ?
F5 C78 1.338(5) . ?
O2 C79 1.344(5) . ?
F15 C73 1.326(6) . ?
F24 C82 1.330(7) . ?
F14 C73 1.343(7) . ?
F18 C72 1.324(6) . ?
F28 C84 1.331(7) . ?
F23 C82 1.336(6) . ?
O3 C83 1.341(6) . ?
O8 C55 1.345(6) . ?
F20 C81 1.336(6) . ?
F10 C74 1.325(6) . ?
F26 C80 1.331(7) . ?
F30 C84 1.318(6) . ?
F50 C50 1.336(7) . ?
O4 C71 1.350(5) . ?
O5 C67 1.344(6) . ?
F12 C74 1.327(6) . ?
F11 C74 1.333(6) . ?
F48 C49 1.338(7) . ?
F92 C62 1.310(7) . ?
F29 C84 1.332(7) . ?
F16 C72 1.322(7) . ?
O6 C59 1.341(6) . ?
F47 C49 1.335(6) . ?
F101 C58 1.313(7) . ?
F99 C61 1.344(8) . ?
F31 C86 1.322(7) . ?
F38 C46 1.305(6) . ?
F34 C85 1.343(7) . ?
F35 C85 1.324(6) . ?
F108 C57 1.323(7) . ?
F22 C82 1.331(6) . ?
F49 C50 1.318(7) . ?
F27 C80 1.372(8) . ?
O7 C63 1.356(7) . ?
F51 C50 1.335(7) . ?
F13 C73 1.326(6) . ?
F32 C86 1.323(7) . ?
F36 C85 1.306(8) . ?
F17 C72 1.334(8) . ?
F75 C69 1.318(8) . ?
F56 C54 1.307(7) . ?
F53 C48 1.354(8) . ?
F103 C56 1.351(8) . ?
F102 C58 1.329(6) . ?
F46 C49 1.330(7) . ?
F54 C48 1.319(8) . ?
F106 C57 1.329(7) . ?
F95 C60 1.318(8) . ?
F100 C58 1.342(6) . ?
F25 C80 1.358(7) . ?
F93 C62 1.341(6) . ?
F97 C61 1.316(7) . ?
F78 C70 1.259(9) . ?
F33 C86 1.333(7) . ?
F98 C61 1.326(7) . ?
F67 C42 1.18(4) . ?
F91 C62 1.342(7) . ?
F107 C57 1.329(7) . ?
F52 C48 1.335(8) . ?
F94 C60 1.337(9) . ?
F77 C70 1.332(8) . ?
F80 C68 1.369(9) . ?
O9 C51 1.325(7) . ?
F105 C56 1.334(8) . ?
O10 C47 1.349(6) . ?
F96 C60 1.334(7) . ?
F104 C56 1.297(9) . ?
F81 C68 1.375(9) . ?
F45 C44 1.338(15) . ?
O11 C43 1.297(6) . ?
C15 C20 1.377(6) . ?
C15 C16 1.411(6) . ?
C15 C14 1.520(6) . ?
C12 H12 0.9300 . ?
C12 C7 1.417(6) . ?
C12 C11 1.359(6) . ?
C32 H32 0.9300 . ?
C32 C27 1.370(6) . ?
C32 C31 1.425(6) . ?
F39A C46 1.386(12) . ?
C20 H20 0.9300 . ?
C20 C19 1.407(6) . ?
F79 C68 1.315(7) . ?
F57 C54 1.334(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.412(6) . ?
C29 C28 1.376(6) . ?
C16 C17 1.370(6) . ?
C16 C13 1.520(6) . ?
F63 C53 1.319(8) . ?
F42A C45A 1.376(8) . ?
F74 C69 1.236(10) . ?
C7 C8 1.400(6) . ?
C30 C31 1.408(6) . ?
C27 C28 1.425(6) . ?
C27 C14 1.515(6) . ?
F59 C52 1.368(11) . ?
C78 C75 1.553(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.415(6) . ?
C10 C9 1.363(6) . ?
C10 C11 1.421(6) . ?
C10 C14 1.522(6) . ?
C8 C9 1.404(6) . ?
F90 C66 1.355(17) . ?
C28 C13 1.516(6) . ?
C9 H9 0.9300 . ?
C75 C76 1.562(6) . ?
C75 C77 1.539(6) . ?
C11 C13 1.522(6) . ?
F40A C45A 1.329(10) . ?
F37A C46 1.332(10) . ?
C14 H14 0.9800 . ?
F61 C53 1.366(10) . ?
C13 H13 0.9800 . ?
F83A C64A 1.252(19) . ?
C19 C18 1.407(7) . ?
O12A C39 1.374(7) . ?
F41A C45A 1.332(9) . ?
F44 C44 1.389(14) . ?
C34 C33 1.394(7) . ?
C34 C35 1.418(7) . ?
F55 C54 1.340(7) . ?
F58 C52 1.366(10) . ?
F43 C44 1.301(12) . ?
F43 F42 1.742(10) . ?
C79 C81 1.563(7) . ?
C79 C82 1.579(7) . ?
C79 C80 1.516(7) . ?
F76 C70 1.388(10) . ?
C6 C5 1.411(7) . ?
C6 C1 1.411(7) . ?
C33 C38 1.404(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.369(8) . ?
C38 H38 0.9300 . ?
C38 C37 1.361(8) . ?
C26 C25 1.407(7) . ?
C26 C21 1.385(8) . ?
C71 C73 1.559(7) . ?
C71 C74 1.542(7) . ?
C71 C72 1.556(6) . ?
F69 C42 1.391(19) . ?
F86A C65A 1.47(3) . ?
F68 C42 1.35(4) . ?
C43 C46 1.550(8) . ?
C43 C45A 1.579(12) . ?
C43 C44 1.558(11) . ?
C43 C45 1.461(11) . ?
C43 C44A 1.568(14) . ?
F84 C64 1.33(2) . ?
C83 C84 1.570(7) . ?
C83 C86 1.540(8) . ?
C83 C85 1.575(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(7) . ?
C4 C3 1.367(8) . ?
C55 C58 1.585(8) . ?
C55 C56 1.543(8) . ?
C55 C57 1.538(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.381(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.372(8) . ?
C25 H25 0.9300 . ?
C25 C24 1.366(9) . ?
C21 C22 1.408(8) . ?
C46 F37 1.368(7) . ?
C46 F39 1.315(8) . ?
F64 C40 1.27(2) . ?
C50 C47 1.546(8) . ?
C37 H37 0.9300 . ?
C59 C61 1.563(8) . ?
C59 C62 1.557(8) . ?
C59 C60 1.539(9) . ?
F89 C66 1.415(17) . ?
C48 C47 1.544(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(8) . ?
F72 C41 1.350(14) . ?
C39 C42 1.554(12) . ?
C39 C40 1.538(12) . ?
C39 C41 1.581(13) . ?
C39 C41A 1.577(16) . ?
C39 C40A 1.554(18) . ?
C39 C42A 1.555(16) . ?
C39 O12 1.341(11) . ?
F73 C69 1.569(15) . ?
F66 C40 1.391(15) . ?
C3 H3 0.9300 . ?
C47 C49 1.546(8) . ?
F70 C41 1.277(17) . ?
F60 C52 1.346(9) . ?
F85A C65A 1.62(3) . ?
C51 C54 1.541(8) . ?
C51 C53 1.571(9) . ?
C51 C52 1.527(11) . ?
C51 C90 1.71(3) . ?
C67 C70 1.591(10) . ?
C67 C68 1.555(9) . ?
C67 C69 1.497(9) . ?
C63 C66A 1.557(13) . ?
C63 C64A 1.575(13) . ?
C63 C65 1.563(11) . ?
C63 C65A 1.582(13) . ?
C63 C66 1.569(10) . ?
C63 C64 1.550(11) . ?
F65 C40 1.417(17) . ?
C24 H24 0.9300 . ?
C24 C23 1.396(10) . ?
F88 C66 1.323(15) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.468(10) . ?
F71 C41 1.362(13) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C22 H22 0.9300 . ?
C22 C23 1.383(9) . ?
C53 F62 1.291(9) . ?
C23 H23 0.9300 . ?
C44 C45 1.955(17) . ?
C66A F88A 1.23(3) . ?
C66A F90A 1.46(3) . ?
C66A F89A 1.59(3) . ?
C64A F84A 1.34(3) . ?
C64A F82A 1.255(19) . ?
F87A C65A 1.23(2) . ?
C65 F87 1.36(2) . ?
C65 F86 1.34(2) . ?
C65 F85 1.42(2) . ?
F70A C41A 1.358(15) . ?
C41A F72A 1.344(15) . ?
C41A F71A 1.351(16) . ?
F66A C40A 1.36(3) . ?
C40A F64A 1.32(3) . ?
C40A F65A 1.25(3) . ?
C42A F67A 1.53(7) . ?
C42A F68A 1.22(7) . ?
C42A F69A 1.37(5) . ?
F42 C45 1.382(13) . ?
F44A C44A 1.347(11) . ?
F40 C45 1.371(15) . ?
F41 C45 1.216(15) . ?
F43A C44A 1.261(11) . ?
F45A C44A 1.349(12) . ?
C64 F82 1.39(2) . ?
C64 F83 1.285(16) . ?
F117 C90 1.325(18) . ?
F115 C90 1.337(17) . ?
F118 C90 1.343(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
C31 S5 C34 107.5(2) . . ?
C33 S6 C30 107.3(2) . . ?
C5 S2 C8 107.8(2) . . ?
C7 S1 C6 107.2(2) . . ?
C19 S4 C21 106.9(2) . . ?
C26 S3 C18 107.4(2) . . ?
O2 Al1 O1 106.63(16) . . ?
O2 Al1 O3 113.81(17) . . ?
O3 Al1 O1 107.26(16) . . ?
O4 Al1 O1 110.78(16) . . ?
O4 Al1 O2 108.93(16) . . ?
O4 Al1 O3 109.39(17) . . ?
O8 Al2 O6 106.03(17) . . ?
O5 Al2 O8 107.18(17) . . ?
O5 Al2 O6 113.78(18) . . ?
O7 Al2 O8 114.48(19) . . ?
O7 Al2 O5 107.89(18) . . ?
O7 Al2 O6 107.65(18) . . ?
O9 Al3 O12 123.7(6) . . ?
O10 Al3 O9 108.9(2) . . ?
O10 Al3 O11 110.4(2) . . ?
O10 Al3 O12A 109.8(3) . . ?
O10 Al3 O12 115.3(5) . . ?
O11 Al3 O9 110.4(2) . . ?
O11 Al3 O12A 111.1(4) . . ?
O11 Al3 O12 85.2(7) . . ?
O12A Al3 O9 106.2(3) . . ?
C75 O1 Al1 145.2(3) . . ?
C79 O2 Al1 148.0(3) . . ?
C83 O3 Al1 147.1(3) . . ?
C55 O8 Al2 146.2(3) . . ?
C71 O4 Al1 149.9(3) . . ?
C67 O5 Al2 150.6(4) . . ?
C59 O6 Al2 147.8(4) . . ?
C63 O7 Al2 148.6(4) . . ?
C51 O9 Al3 151.1(4) . . ?
C47 O10 Al3 151.8(4) . . ?
C43 O11 Al3 156.0(5) . . ?
C20 C15 C16 119.8(4) . . ?
C20 C15 C14 127.2(4) . . ?
C16 C15 C14 113.0(4) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C7 120.0(4) . . ?
C27 C32 H32 120.4 . . ?
C27 C32 C31 119.2(4) . . ?
C31 C32 H32 120.4 . . ?
C15 C20 H20 120.2 . . ?
C15 C20 C19 119.7(4) . . ?
C19 C20 H20 120.2 . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.4(4) . . ?
C15 C16 C13 114.0(4) . . ?
C17 C16 C15 121.5(4) . . ?
C17 C16 C13 124.4(4) . . ?
C12 C7 S1 114.1(3) . . ?
C8 C7 S1 126.8(4) . . ?
C8 C7 C12 119.0(4) . . ?
C29 C30 S6 113.4(3) . . ?
C31 C30 S6 126.8(3) . . ?
C31 C30 C29 119.8(4) . . ?
C32 C27 C28 120.4(4) . . ?
C32 C27 C14 126.2(4) . . ?
C28 C27 C14 113.4(4) . . ?
F4 C78 F6 106.7(4) . . ?
F4 C78 F5 107.7(4) . . ?
F4 C78 C75 111.1(4) . . ?
F6 C78 F5 107.7(4) . . ?
F6 C78 C75 110.7(4) . . ?
F5 C78 C75 112.7(4) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.1(4) . . ?
C18 C17 H17 120.5 . . ?
C9 C10 C11 120.5(4) . . ?
C9 C10 C14 126.5(4) . . ?
C11 C10 C14 112.9(4) . . ?
C7 C8 S2 125.5(3) . . ?
C7 C8 C9 120.5(4) . . ?
C9 C8 S2 114.0(3) . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 C13 125.9(4) . . ?
C27 C28 C13 113.2(4) . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
O1 C75 C78 110.7(3) . . ?
O1 C75 C76 110.8(3) . . ?
O1 C75 C77 108.0(4) . . ?
C78 C75 C76 108.1(4) . . ?
C77 C75 C78 109.9(3) . . ?
C77 C75 C76 109.3(3) . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 C13 126.0(4) . . ?
C10 C11 C13 113.6(4) . . ?
C32 C31 S5 114.4(3) . . ?
C30 C31 S5 125.5(3) . . ?
C30 C31 C32 120.1(4) . . ?
C15 C14 C10 106.1(3) . . ?
C15 C14 H14 113.2 . . ?
C27 C14 C15 105.2(3) . . ?
C27 C14 C10 105.2(3) . . ?
C27 C14 H14 113.2 . . ?
C10 C14 H14 113.2 . . ?
C16 C13 C11 106.2(3) . . ?
C16 C13 H13 113.5 . . ?
C28 C13 C16 103.0(3) . . ?
C28 C13 C11 106.2(3) . . ?
C28 C13 H13 113.5 . . ?
C11 C13 H13 113.5 . . ?
C20 C19 S4 114.6(3) . . ?
C20 C19 C18 120.1(4) . . ?
C18 C19 S4 125.3(3) . . ?
C39 O12A Al3 147.1(7) . . ?
F1 C76 F3 107.4(4) . . ?
F1 C76 F2 106.7(4) . . ?
F1 C76 C75 112.3(4) . . ?
F3 C76 C75 110.1(4) . . ?
F2 C76 F3 107.9(4) . . ?
F2 C76 C75 112.3(4) . . ?
C33 C34 S5 126.6(4) . . ?
C33 C34 C35 119.2(5) . . ?
C35 C34 S5 114.2(4) . . ?
C44 F43 F42 103.8(7) . . ?
O2 C79 C81 107.7(4) . . ?
O2 C79 C82 111.1(4) . . ?
O2 C79 C80 111.0(4) . . ?
C81 C79 C82 106.8(4) . . ?
C80 C79 C81 110.9(4) . . ?
C80 C79 C82 109.2(4) . . ?
C17 C18 S3 113.5(3) . . ?
C19 C18 S3 126.9(4) . . ?
C19 C18 C17 119.5(4) . . ?
C5 C6 S1 126.1(4) . . ?
C5 C6 C1 119.5(5) . . ?
C1 C6 S1 114.4(4) . . ?
C34 C33 S6 126.0(4) . . ?
C34 C33 C38 119.3(4) . . ?
C38 C33 S6 114.7(4) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.5(5) . . ?
C36 C35 H35 120.3 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.6(5) . . ?
C37 C38 H38 119.7 . . ?
C25 C26 S3 113.8(4) . . ?
C21 C26 S3 126.1(4) . . ?
C21 C26 C25 120.0(5) . . ?
O4 C71 C73 108.1(4) . . ?
O4 C71 C74 112.0(4) . . ?
O4 C71 C72 109.6(4) . . ?
C74 C71 C73 108.2(4) . . ?
C74 C71 C72 109.1(4) . . ?
C72 C71 C73 109.8(4) . . ?
O11 C43 C46 110.4(4) . . ?
O11 C43 C45A 104.0(5) . . ?
O11 C43 C44 112.8(6) . . ?
O11 C43 C45 134.7(7) . . ?
O11 C43 C44A 88.5(5) . . ?
C46 C43 C45A 112.1(5) . . ?
C46 C43 C44 111.4(6) . . ?
C46 C43 C44A 105.6(5) . . ?
C45 C43 C46 103.1(6) . . ?
C45 C43 C44 80.7(7) . . ?
C44A C43 C45A 132.4(6) . . ?
F21 C81 F19 108.8(4) . . ?
F21 C81 F20 108.7(4) . . ?
F21 C81 C79 110.8(4) . . ?
F19 C81 C79 109.9(4) . . ?
F20 C81 F19 106.4(4) . . ?
F20 C81 C79 112.1(4) . . ?
O3 C83 C84 109.8(4) . . ?
O3 C83 C86 111.4(4) . . ?
O3 C83 C85 108.0(4) . . ?
C84 C83 C85 107.8(4) . . ?
C86 C83 C84 109.4(4) . . ?
C86 C83 C85 110.3(5) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(5) . . ?
F15 C73 F14 106.9(4) . . ?
F15 C73 C71 110.7(4) . . ?
F14 C73 C71 110.4(4) . . ?
F13 C73 F15 107.9(4) . . ?
F13 C73 F14 107.6(4) . . ?
F13 C73 C71 113.0(4) . . ?
O8 C55 C58 110.2(4) . . ?
O8 C55 C56 111.4(5) . . ?
O8 C55 C57 109.6(4) . . ?
C56 C55 C58 108.2(5) . . ?
C57 C55 C58 107.4(4) . . ?
C57 C55 C56 109.9(5) . . ?
F10 C74 F12 107.3(4) . . ?
F10 C74 F11 107.9(5) . . ?
F10 C74 C71 109.7(4) . . ?
F12 C74 F11 107.5(4) . . ?
F12 C74 C71 111.3(4) . . ?
F11 C74 C71 112.9(4) . . ?
F28 C84 F29 107.6(5) . . ?
F28 C84 C83 109.3(4) . . ?
F30 C84 F28 108.2(5) . . ?
F30 C84 F29 108.0(5) . . ?
F30 C84 C83 112.6(5) . . ?
F29 C84 C83 111.0(5) . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 121.1(5) . . ?
C37 C36 H36 119.5 . . ?
C6 C5 S2 125.7(4) . . ?
C4 C5 S2 115.7(4) . . ?
C4 C5 C6 118.6(5) . . ?
C6 C1 H1 120.0 . . ?
C2 C1 C6 119.9(5) . . ?
C2 C1 H1 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0(6) . . ?
C24 C25 H25 120.0 . . ?
C26 C21 S4 127.0(4) . . ?
C26 C21 C22 119.6(5) . . ?
C22 C21 S4 113.4(4) . . ?
F8 C77 C75 112.5(4) . . ?
F7 C77 F8 106.9(4) . . ?
F7 C77 F9 107.8(4) . . ?
F7 C77 C75 110.9(3) . . ?
F9 C77 F8 107.3(4) . . ?
F9 C77 C75 111.1(4) . . ?
F18 C72 F17 107.7(5) . . ?
F18 C72 C71 110.6(4) . . ?
F16 C72 F18 107.9(5) . . ?
F16 C72 F17 106.8(4) . . ?
F16 C72 C71 113.0(5) . . ?
F17 C72 C71 110.6(5) . . ?
F38 C46 F39A 89.2(7) . . ?
F38 C46 F37A 119.4(7) . . ?
F38 C46 C43 112.1(5) . . ?
F38 C46 F37 100.2(5) . . ?
F38 C46 F39 114.3(6) . . ?
F39A C46 C43 109.7(7) . . ?
F37A C46 F39A 100.6(8) . . ?
F37A C46 C43 119.6(7) . . ?
F37 C46 C43 109.1(5) . . ?
F39 C46 C43 110.4(5) . . ?
F39 C46 F37 110.2(6) . . ?
F50 C50 C47 110.6(5) . . ?
F49 C50 F50 107.5(5) . . ?
F49 C50 F51 107.4(5) . . ?
F49 C50 C47 111.7(4) . . ?
F51 C50 F50 106.4(4) . . ?
F51 C50 C47 112.9(5) . . ?
C38 C37 C36 120.3(5) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
F31 C86 F32 107.6(6) . . ?
F31 C86 F33 107.1(5) . . ?
F31 C86 C83 111.3(5) . . ?
F32 C86 F33 107.1(5) . . ?
F32 C86 C83 110.9(4) . . ?
F33 C86 C83 112.6(5) . . ?
O6 C59 C61 110.0(4) . . ?
O6 C59 C62 111.0(5) . . ?
O6 C59 C60 109.5(5) . . ?
C62 C59 C61 107.3(5) . . ?
C60 C59 C61 109.4(5) . . ?
C60 C59 C62 109.5(5) . . ?
F53 C48 C47 112.2(5) . . ?
F54 C48 F53 107.8(6) . . ?
F54 C48 F52 108.2(5) . . ?
F54 C48 C47 111.7(5) . . ?
F52 C48 F53 106.9(5) . . ?
F52 C48 C47 109.8(5) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
O12A C39 C42 107.3(9) . . ?
O12A C39 C40 106.0(8) . . ?
O12A C39 C41 109.8(6) . . ?
C42 C39 C41 108.7(14) . . ?
C40 C39 C42 107.1(16) . . ?
C40 C39 C41 117.4(10) . . ?
C40A C39 C41A 107.2(13) . . ?
C40A C39 C42A 114(3) . . ?
C42A C39 C41A 107.5(17) . . ?
O12 C39 C41A 101.5(10) . . ?
O12 C39 C40A 112.8(15) . . ?
O12 C39 C42A 113(3) . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
O10 C47 C50 110.5(5) . . ?
O10 C47 C48 111.5(5) . . ?
O10 C47 C49 106.6(4) . . ?
C50 C47 C49 109.9(5) . . ?
C48 C47 C50 109.7(5) . . ?
C48 C47 C49 108.6(5) . . ?
F24 C82 F23 109.9(5) . . ?
F24 C82 F22 107.2(5) . . ?
F24 C82 C79 110.0(4) . . ?
F23 C82 C79 108.9(5) . . ?
F22 C82 F23 109.1(4) . . ?
F22 C82 C79 111.6(4) . . ?
F34 C85 C83 109.0(5) . . ?
F35 C85 F34 107.1(5) . . ?
F35 C85 C83 112.7(5) . . ?
F36 C85 F34 107.3(5) . . ?
F36 C85 F35 109.0(6) . . ?
F36 C85 C83 111.5(5) . . ?
F48 C49 C47 111.0(5) . . ?
F47 C49 F48 106.4(5) . . ?
F47 C49 C47 112.9(5) . . ?
F46 C49 F48 107.5(5) . . ?
F46 C49 F47 107.6(5) . . ?
F46 C49 C47 111.1(5) . . ?
F101 C58 F102 108.5(5) . . ?
F101 C58 F100 107.5(5) . . ?
F101 C58 C55 110.6(4) . . ?
F102 C58 F100 107.4(4) . . ?
F102 C58 C55 112.0(5) . . ?
F100 C58 C55 110.6(5) . . ?
F99 C61 C59 110.2(5) . . ?
F97 C61 F99 107.2(6) . . ?
F97 C61 F98 107.8(5) . . ?
F97 C61 C59 113.7(5) . . ?
F98 C61 F99 107.8(5) . . ?
F98 C61 C59 109.8(5) . . ?
F103 C56 C55 109.4(5) . . ?
F105 C56 F103 107.2(6) . . ?
F105 C56 C55 113.2(5) . . ?
F104 C56 F103 106.7(6) . . ?
F104 C56 F105 109.5(6) . . ?
F104 C56 C55 110.5(6) . . ?
O9 C51 C54 112.5(5) . . ?
O9 C51 C53 108.0(5) . . ?
O9 C51 C52 114.2(6) . . ?
O9 C51 C90 91.9(6) . . ?
C54 C51 C53 108.2(5) . . ?
C54 C51 C90 108.7(7) . . ?
C53 C51 C90 126.5(8) . . ?
C52 C51 C54 110.4(5) . . ?
C52 C51 C53 102.9(6) . . ?
O5 C67 C70 110.2(5) . . ?
O5 C67 C68 111.6(5) . . ?
O5 C67 C69 110.1(5) . . ?
C68 C67 C70 104.1(6) . . ?
C69 C67 C70 105.6(7) . . ?
C69 C67 C68 114.9(6) . . ?
F92 C62 F93 107.3(5) . . ?
F92 C62 F91 108.0(5) . . ?
F92 C62 C59 112.0(5) . . ?
F93 C62 F91 108.3(5) . . ?
F93 C62 C59 111.2(5) . . ?
F91 C62 C59 110.0(5) . . ?
O7 C63 C66A 108.5(8) . . ?
O7 C63 C64A 110.6(8) . . ?
O7 C63 C65 109.1(7) . . ?
O7 C63 C65A 108.7(8) . . ?
O7 C63 C66 107.7(6) . . ?
O7 C63 C64 112.8(7) . . ?
C66A C63 C64A 116.2(12) . . ?
C66A C63 C65A 108.4(12) . . ?
C64A C63 C65A 104.2(10) . . ?
C65 C63 C66 108.4(9) . . ?
C64 C63 C65 112.3(10) . . ?
C64 C63 C66 106.4(9) . . ?
F26 C80 F27 108.6(5) . . ?
F26 C80 F25 106.1(5) . . ?
F26 C80 C79 111.6(5) . . ?
F27 C80 C79 109.3(5) . . ?
F25 C80 F27 108.6(5) . . ?
F25 C80 C79 112.5(5) . . ?
F56 C54 F57 107.1(6) . . ?
F56 C54 F55 106.9(6) . . ?
F56 C54 C51 112.1(5) . . ?
F57 C54 F55 105.8(6) . . ?
F57 C54 C51 114.4(5) . . ?
F55 C54 C51 110.0(6) . . ?
F95 C60 F94 108.9(6) . . ?
F95 C60 F96 107.5(6) . . ?
F95 C60 C59 110.4(5) . . ?
F94 C60 C59 110.5(6) . . ?
F96 C60 F94 106.4(5) . . ?
F96 C60 C59 113.0(6) . . ?
F108 C57 F106 108.0(5) . . ?
F108 C57 F107 106.7(5) . . ?
F108 C57 C55 110.5(5) . . ?
F106 C57 F107 108.3(5) . . ?
F106 C57 C55 112.7(5) . . ?
F107 C57 C55 110.3(5) . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C23 120.3(6) . . ?
C23 C24 H24 119.8 . . ?
Cl1 C87 H87A 109.1 . . ?
Cl1 C87 H87B 109.1 . . ?
H87A C87 H87B 107.9 . . ?
C88 C87 Cl1 112.4(5) . . ?
C88 C87 H87A 109.1 . . ?
C88 C87 H87B 109.1 . . ?
Cl2 C88 H88A 109.0 . . ?
Cl2 C88 H88B 109.0 . . ?
C87 C88 Cl2 112.9(5) . . ?
C87 C88 H88A 109.0 . . ?
C87 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(6) . . ?
C23 C22 H22 120.2 . . ?
F63 C53 F61 109.2(7) . . ?
F63 C53 C51 109.3(6) . . ?
F61 C53 C51 108.7(6) . . ?
F62 C53 F63 107.7(6) . . ?
F62 C53 F61 108.4(7) . . ?
F62 C53 C51 113.5(7) . . ?
F67 C42 F69 110(2) . . ?
F67 C42 F68 105.5(15) . . ?
F67 C42 C39 119(2) . . ?
F69 C42 C39 108.5(12) . . ?
F68 C42 F69 102(2) . . ?
F68 C42 C39 110(2) . . ?
F42A C45A C43 110.5(7) . . ?
F40A C45A F42A 106.9(7) . . ?
F40A C45A F41A 107.3(8) . . ?
F40A C45A C43 113.8(7) . . ?
F41A C45A F42A 107.8(7) . . ?
F41A C45A C43 110.3(6) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.4(6) . . ?
C22 C23 H23 119.8 . . ?
F45 C44 F44 108.6(10) . . ?
F45 C44 C43 112.7(8) . . ?
F45 C44 C45 107.0(9) . . ?
F44 C44 C43 106.8(8) . . ?
F44 C44 C45 142.6(9) . . ?
F43 C44 F45 104.2(9) . . ?
F43 C44 F44 108.9(8) . . ?
F43 C44 C43 115.3(9) . . ?
F43 C44 C45 72.2(7) . . ?
C43 C44 C45 47.5(5) . . ?
F78 C70 F77 110.7(7) . . ?
F78 C70 F76 110.2(7) . . ?
F78 C70 C67 112.3(6) . . ?
F77 C70 F76 107.5(6) . . ?
F77 C70 C67 111.6(6) . . ?
F76 C70 C67 104.3(6) . . ?
F80 C68 F81 107.3(6) . . ?
F80 C68 C67 109.2(6) . . ?
F81 C68 C67 109.0(6) . . ?
F79 C68 F80 110.4(6) . . ?
F79 C68 F81 107.4(6) . . ?
F79 C68 C67 113.4(6) . . ?
F75 C69 F73 100.7(8) . . ?
F75 C69 C67 116.9(6) . . ?
F74 C69 F75 114.8(8) . . ?
F74 C69 F73 102.9(8) . . ?
F74 C69 C67 117.6(7) . . ?
C67 C69 F73 99.5(8) . . ?
F64 C40 C39 114.6(12) . . ?
F64 C40 F66 109.9(11) . . ?
F64 C40 F65 115.3(12) . . ?
F66 C40 C39 107.4(10) . . ?
F66 C40 F65 106.7(12) . . ?
F65 C40 C39 102.3(10) . . ?
F59 C52 C51 111.5(7) . . ?
F58 C52 F59 107.6(8) . . ?
F58 C52 C51 109.7(7) . . ?
F60 C52 F59 106.3(8) . . ?
F60 C52 F58 106.9(7) . . ?
F60 C52 C51 114.4(8) . . ?
F72 C41 C39 107.0(10) . . ?
F72 C41 F71 105.2(11) . . ?
F70 C41 F72 111.2(10) . . ?
F70 C41 C39 113.5(9) . . ?
F70 C41 F71 114.3(13) . . ?
F71 C41 C39 105.0(9) . . ?
C63 C66A F89A 100.4(15) . . ?
F88A C66A C63 116.0(16) . . ?
F88A C66A F90A 114.1(18) . . ?
F88A C66A F89A 133.7(16) . . ?
F90A C66A C63 102.9(15) . . ?
F90A C66A F89A 82.0(16) . . ?
F83A C64A C63 118.1(17) . . ?
F83A C64A F84A 108(2) . . ?
F83A C64A F82A 99.4(18) . . ?
F84A C64A C63 110.1(15) . . ?
F82A C64A C63 108.2(14) . . ?
F82A C64A F84A 113.3(18) . . ?
F87 C65 C63 109.6(11) . . ?
F87 C65 F85 123.6(12) . . ?
F86 C65 C63 107.9(11) . . ?
F86 C65 F87 113.2(14) . . ?
F86 C65 F85 95.4(15) . . ?
F85 C65 C63 105.8(13) . . ?
F70A C41A C39 113.8(11) . . ?
F72A C41A C39 111.9(13) . . ?
F72A C41A F70A 105.3(16) . . ?
F72A C41A F71A 111.4(17) . . ?
F71A C41A C39 112.9(13) . . ?
F71A C41A F70A 100.9(15) . . ?
F66A C40A C39 112.5(19) . . ?
F64A C40A C39 112.4(19) . . ?
F64A C40A F66A 103.2(19) . . ?
F65A C40A C39 109.6(17) . . ?
F65A C40A F66A 108(2) . . ?
F65A C40A F64A 111(2) . . ?
F67A C42A C39 100(3) . . ?
F68A C42A C39 114(4) . . ?
F68A C42A F67A 124(3) . . ?
F68A C42A F69A 109(3) . . ?
F69A C42A C39 111(3) . . ?
F69A C42A F67A 97(4) . . ?
C45 F42 F43 78.2(7) . . ?
C43 C45 C44 51.8(5) . . ?
F42 C45 C43 115.5(9) . . ?
F42 C45 C44 90.8(8) . . ?
F40 C45 C43 107.3(8) . . ?
F40 C45 C44 75.6(8) . . ?
F40 C45 F42 110.9(9) . . ?
F41 C45 C43 114.0(10) . . ?
F41 C45 C44 163.5(10) . . ?
F41 C45 F42 104.2(10) . . ?
F41 C45 F40 104.5(11) . . ?
F44A C44A C43 113.9(8) . . ?
F44A C44A F45A 121.1(11) . . ?
F43A C44A C43 116.3(9) . . ?
F43A C44A F44A 98.4(9) . . ?
F43A C44A F45A 99.7(9) . . ?
F45A C44A C43 106.7(9) . . ?
C39 O12 Al3 145.3(15) . . ?
F86A C65A F85A 95(2) . . ?
F86A C65A C63 105.2(14) . . ?
C63 C65A F85A 97.3(14) . . ?
F87A C65A F86A 111.5(17) . . ?
F87A C65A F85A 125.4(16) . . ?
F87A C65A C63 118.6(16) . . ?
F90 C66 F89 102.4(11) . . ?
F90 C66 C63 108.6(9) . . ?
F89 C66 C63 104.5(10) . . ?
F88 C66 F90 107.0(10) . . ?
F88 C66 F89 121.6(11) . . ?
F88 C66 C63 111.9(9) . . ?
F84 C64 C63 108.8(11) . . ?
F84 C64 F82 111.8(13) . . ?
F82 C64 C63 103.9(12) . . ?
F83 C64 F84 117.1(16) . . ?
F83 C64 C63 112.6(12) . . ?
F83 C64 F82 101.7(13) . . ?
F117 C90 C51 109.4(16) . . ?
F117 C90 F115 112(2) . . ?
F117 C90 F118 110(2) . . ?
F115 C90 C51 105.4(18) . . ?
F115 C90 F118 117.0(19) . . ?
F118 C90 C51 102.8(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
S5 C34 C33 S6 -1.7(6) . . . . ?
S5 C34 C33 C38 177.9(4) . . . . ?
S5 C34 C35 C36 -179.4(4) . . . . ?
S6 C30 C31 S5 0.5(6) . . . . ?
S6 C30 C31 C32 -177.2(3) . . . . ?
S6 C33 C38 C37 -178.1(4) . . . . ?
S2 C8 C9 C10 -178.8(3) . . . . ?
S1 C7 C8 S2 0.8(7) . . . . ?
S1 C7 C8 C9 179.9(4) . . . . ?
S1 C6 C5 S2 1.7(7) . . . . ?
S1 C6 C5 C4 -178.9(4) . . . . ?
S1 C6 C1 C2 -179.4(5) . . . . ?
S4 C19 C18 S3 -6.6(7) . . . . ?
S4 C19 C18 C17 174.8(4) . . . . ?
S4 C21 C22 C23 179.8(6) . . . . ?
S3 C26 C25 C24 -177.9(5) . . . . ?
S3 C26 C21 S4 -1.6(8) . . . . ?
S3 C26 C21 C22 176.0(5) . . . . ?
Al1 O1 C75 C78 59.6(6) . . . . ?
Al1 O1 C75 C76 -60.4(6) . . . . ?
Al1 O1 C75 C77 179.9(4) . . . . ?
Al1 O2 C79 C81 162.7(5) . . . . ?
Al1 O2 C79 C82 46.0(8) . . . . ?
Al1 O2 C79 C80 -75.8(7) . . . . ?
Al1 O3 C83 C84 -43.0(8) . . . . ?
Al1 O3 C83 C86 78.4(7) . . . . ?
Al1 O3 C83 C85 -160.3(5) . . . . ?
Al1 O4 C71 C73 149.9(5) . . . . ?
Al1 O4 C71 C74 30.7(8) . . . . ?
Al1 O4 C71 C72 -90.5(7) . . . . ?
Al2 O8 C55 C58 64.8(8) . . . . ?
Al2 O8 C55 C56 -55.4(8) . . . . ?
Al2 O8 C55 C57 -177.2(5) . . . . ?
Al2 O5 C67 C70 59.8(9) . . . . ?
Al2 O5 C67 C68 -55.2(10) . . . . ?
Al2 O5 C67 C69 176.0(7) . . . . ?
Al2 O6 C59 C61 62.0(8) . . . . ?
Al2 O6 C59 C62 -56.7(8) . . . . ?
Al2 O6 C59 C60 -177.8(5) . . . . ?
Al2 O7 C63 C66A -176.9(10) . . . . ?
Al2 O7 C63 C64A -48.4(12) . . . . ?
Al2 O7 C63 C65 104.8(10) . . . . ?
Al2 O7 C63 C65A 65.5(12) . . . . ?
Al2 O7 C63 C66 -137.8(8) . . . . ?
Al2 O7 C63 C64 -20.7(12) . . . . ?
Al3 O9 C51 C54 31.9(11) . . . . ?
Al3 O9 C51 C53 -87.4(9) . . . . ?
Al3 O9 C51 C52 158.8(7) . . . . ?
Al3 O9 C51 C90 143.0(10) . . . . ?
Al3 O10 C47 C50 45.0(12) . . . . ?
Al3 O10 C47 C48 -77.3(11) . . . . ?
Al3 O10 C47 C49 164.3(8) . . . . ?
Al3 O11 C43 C46 -64.2(12) . . . . ?
Al3 O11 C43 C45A 56.2(12) . . . . ?
Al3 O11 C43 C44 170.4(10) . . . . ?
Al3 O11 C43 C45 70.8(14) . . . . ?
Al3 O11 C43 C44A -170.3(10) . . . . ?
Al3 O12A C39 C42 -64.7(19) . . . . ?
Al3 O12A C39 C40 -179.0(10) . . . . ?
Al3 O12A C39 C41 53.2(12) . . . . ?
Cl1 C87 C88 Cl2 -65.5(7) . . . . ?
F4 C78 C75 O1 -44.7(5) . . . . ?
F4 C78 C75 C76 76.9(4) . . . . ?
F4 C78 C75 C77 -163.9(4) . . . . ?
F6 C78 C75 O1 73.7(4) . . . . ?
F6 C78 C75 C76 -164.7(3) . . . . ?
F6 C78 C75 C77 -45.5(5) . . . . ?
O1 Al1 O2 C79 -36.6(6) . . . . ?
O1 Al1 O3 C83 -161.4(6) . . . . ?
O1 Al1 O4 C71 -81.7(6) . . . . ?
O1 C75 C76 F1 80.1(4) . . . . ?
O1 C75 C76 F3 -39.4(5) . . . . ?
O1 C75 C76 F2 -159.6(4) . . . . ?
O1 C75 C77 F8 -165.4(3) . . . . ?
O1 C75 C77 F7 -45.7(5) . . . . ?
O1 C75 C77 F9 74.2(4) . . . . ?
F5 C78 C75 O1 -165.6(4) . . . . ?
F5 C78 C75 C76 -44.0(5) . . . . ?
F5 C78 C75 C77 75.2(5) . . . . ?
O2 Al1 O1 C75 153.8(5) . . . . ?
O2 Al1 O3 C83 80.9(6) . . . . ?
O2 Al1 O4 C71 35.3(6) . . . . ?
O2 C79 C81 F21 -75.0(5) . . . . ?
O2 C79 C81 F19 45.2(5) . . . . ?
O2 C79 C81 F20 163.3(4) . . . . ?
O2 C79 C82 F24 39.3(5) . . . . ?
O2 C79 C82 F23 -81.2(5) . . . . ?
O2 C79 C82 F22 158.2(4) . . . . ?
O2 C79 C80 F26 46.5(7) . . . . ?
O2 C79 C80 F27 -73.6(5) . . . . ?
O2 C79 C80 F25 165.6(5) . . . . ?
O3 Al1 O1 C75 31.5(5) . . . . ?
O3 Al1 O2 C79 81.5(6) . . . . ?
O3 Al1 O4 C71 160.3(6) . . . . ?
O3 C83 C84 F28 46.4(6) . . . . ?
O3 C83 C84 F30 166.7(5) . . . . ?
O3 C83 C84 F29 -72.1(6) . . . . ?
O3 C83 C86 F31 -79.3(5) . . . . ?
O3 C83 C86 F32 40.3(6) . . . . ?
O3 C83 C86 F33 160.4(4) . . . . ?
O3 C83 C85 F34 -77.6(6) . . . . ?
O3 C83 C85 F35 163.7(5) . . . . ?
O3 C83 C85 F36 40.7(6) . . . . ?
O8 Al2 O5 C67 35.7(8) . . . . ?
O8 Al2 O6 C59 165.9(6) . . . . ?
O8 Al2 O7 C63 77.9(7) . . . . ?
O8 C55 C58 F101 37.9(6) . . . . ?
O8 C55 C58 F102 159.1(4) . . . . ?
O8 C55 C58 F100 -81.1(6) . . . . ?
O8 C55 C56 F103 43.7(7) . . . . ?
O8 C55 C56 F105 163.2(5) . . . . ?
O8 C55 C56 F104 -73.5(6) . . . . ?
O8 C55 C57 F108 -75.6(6) . . . . ?
O8 C55 C57 F106 163.4(5) . . . . ?
O8 C55 C57 F107 42.1(7) . . . . ?
F50 C50 C47 O10 -76.4(6) . . . . ?
F50 C50 C47 C48 46.9(6) . . . . ?
F50 C50 C47 C49 166.2(4) . . . . ?
O4 Al1 O1 C75 -87.8(5) . . . . ?
O4 Al1 O2 C79 -156.2(6) . . . . ?
O4 Al1 O3 C83 -41.2(7) . . . . ?
O4 C71 C73 F15 -75.8(5) . . . . ?
O4 C71 C73 F14 42.4(5) . . . . ?
O4 C71 C73 F13 162.9(4) . . . . ?
O4 C71 C74 F10 42.0(5) . . . . ?
O4 C71 C74 F12 -76.6(5) . . . . ?
O4 C71 C74 F11 162.3(4) . . . . ?
O4 C71 C72 F18 46.1(6) . . . . ?
O4 C71 C72 F16 167.3(4) . . . . ?
O4 C71 C72 F17 -73.1(5) . . . . ?
O5 Al2 O8 C55 -162.9(6) . . . . ?
O5 Al2 O6 C59 -76.6(7) . . . . ?
O5 Al2 O7 C63 -41.3(7) . . . . ?
O5 C67 C70 F78 -39.7(8) . . . . ?
O5 C67 C70 F77 -164.6(6) . . . . ?
O5 C67 C70 F76 79.7(6) . . . . ?
O5 C67 C68 F80 76.3(7) . . . . ?
O5 C67 C68 F81 -40.6(7) . . . . ?
O5 C67 C68 F79 -160.1(6) . . . . ?
O5 C67 C69 F75 -170.2(8) . . . . ?
O5 C67 C69 F74 -27.5(13) . . . . ?
O5 C67 C69 F73 82.6(6) . . . . ?
O6 Al2 O8 C55 -41.1(7) . . . . ?
O6 Al2 O5 C67 -81.1(8) . . . . ?
O6 Al2 O7 C63 -164.5(7) . . . . ?
O6 C59 C61 F99 -43.6(6) . . . . ?
O6 C59 C61 F97 -164.0(5) . . . . ?
O6 C59 C61 F98 75.1(6) . . . . ?
O6 C59 C62 F92 74.7(6) . . . . ?
O6 C59 C62 F93 -165.3(5) . . . . ?
O6 C59 C62 F91 -45.3(6) . . . . ?
O6 C59 C60 F95 -43.1(7) . . . . ?
O6 C59 C60 F94 77.4(6) . . . . ?
O6 C59 C60 F96 -163.5(5) . . . . ?
F49 C50 C47 O10 43.2(7) . . . . ?
F49 C50 C47 C48 166.5(5) . . . . ?
F49 C50 C47 C49 -74.2(6) . . . . ?
O7 Al2 O8 C55 77.5(7) . . . . ?
O7 Al2 O5 C67 159.5(7) . . . . ?
O7 Al2 O6 C59 42.9(7) . . . . ?
O7 C63 C66A F88A -68.1(18) . . . . ?
O7 C63 C66A F90A 57.2(16) . . . . ?
O7 C63 C66A F89A 141.3(11) . . . . ?
O7 C63 C64A F83A 172.0(19) . . . . ?
O7 C63 C64A F84A 48.0(16) . . . . ?
O7 C63 C64A F82A -76.3(17) . . . . ?
O7 C63 C65 F87 74.0(11) . . . . ?
O7 C63 C65 F86 -49.6(15) . . . . ?
O7 C63 C65 F85 -150.7(10) . . . . ?
O7 C63 C65A F86A 50.6(18) . . . . ?
O7 C63 C65A F85A 147.9(13) . . . . ?
O7 C63 C65A F87A -74.8(17) . . . . ?
O7 C63 C66 F90 -43.7(11) . . . . ?
O7 C63 C66 F89 -152.5(9) . . . . ?
O7 C63 C66 F88 74.1(10) . . . . ?
O7 C63 C64 F84 -39.2(16) . . . . ?
O7 C63 C64 F82 79.9(11) . . . . ?
O7 C63 C64 F83 -170.8(11) . . . . ?
F51 C50 C47 O10 164.4(5) . . . . ?
F51 C50 C47 C48 -72.3(6) . . . . ?
F51 C50 C47 C49 47.1(6) . . . . ?
F53 C48 C47 O10 165.1(5) . . . . ?
F53 C48 C47 C50 42.4(7) . . . . ?
F53 C48 C47 C49 -77.7(6) . . . . ?
F54 C48 C47 O10 -73.7(7) . . . . ?
F54 C48 C47 C50 163.6(5) . . . . ?
F54 C48 C47 C49 43.5(7) . . . . ?
F52 C48 C47 O10 46.4(7) . . . . ?
F52 C48 C47 C50 -76.3(6) . . . . ?
F52 C48 C47 C49 163.6(5) . . . . ?
O9 Al3 O10 C47 -26.9(11) . . . . ?
O9 Al3 O11 C43 -89.9(10) . . . . ?
O9 Al3 O12A C39 -161.2(9) . . . . ?
O9 Al3 O12 C39 80(2) . . . . ?
O9 C51 C54 F56 -40.5(7) . . . . ?
O9 C51 C54 F57 -162.7(6) . . . . ?
O9 C51 C54 F55 78.4(7) . . . . ?
O9 C51 C53 F63 -42.5(8) . . . . ?
O9 C51 C53 F61 76.5(7) . . . . ?
O9 C51 C53 F62 -162.7(6) . . . . ?
O9 C51 C52 F59 69.5(8) . . . . ?
O9 C51 C52 F58 -49.6(8) . . . . ?
O9 C51 C52 F60 -169.8(6) . . . . ?
O9 C51 C90 F117 -33.6(14) . . . . ?
O9 C51 C90 F115 -154.0(13) . . . . ?
O9 C51 C90 F118 83.0(15) . . . . ?
O10 Al3 O9 C51 164.8(8) . . . . ?
O10 Al3 O11 C43 30.5(11) . . . . ?
O10 Al3 O12A C39 81.2(10) . . . . ?
O10 Al3 O12 C39 -58(2) . . . . ?
O10 C47 C49 F48 43.8(6) . . . . ?
O10 C47 C49 F47 163.2(5) . . . . ?
O10 C47 C49 F46 -75.8(6) . . . . ?
O11 Al3 O9 C51 -73.9(9) . . . . ?
O11 Al3 O10 C47 -148.3(10) . . . . ?
O11 Al3 O12A C39 -41.2(10) . . . . ?
O11 Al3 O12 C39 -169(2) . . . . ?
O11 C43 C46 F38 79.7(6) . . . . ?
O11 C43 C46 F39A -17.7(9) . . . . ?
O11 C43 C46 F37A -133.1(9) . . . . ?
O11 C43 C46 F37 -170.2(6) . . . . ?
O11 C43 C46 F39 -49.0(7) . . . . ?
O11 C43 C45A F42A -164.9(6) . . . . ?
O11 C43 C45A F40A 74.9(7) . . . . ?
O11 C43 C45A F41A -45.8(7) . . . . ?
O11 C43 C44 F45 -42.0(11) . . . . ?
O11 C43 C44 F44 77.3(8) . . . . ?
O11 C43 C44 F43 -161.5(8) . . . . ?
O11 C43 C44 C45 -134.7(7) . . . . ?
O11 C43 C45 C44 112.9(9) . . . . ?
O11 C43 C45 F42 -177.8(7) . . . . ?
O11 C43 C45 F40 58.0(13) . . . . ?
O11 C43 C45 F41 -57.1(15) . . . . ?
O11 C43 C44A F44A 66.6(8) . . . . ?
O11 C43 C44A F43A -179.9(9) . . . . ?
O11 C43 C44A F45A -69.7(8) . . . . ?
C15 C20 C19 S4 -177.6(4) . . . . ?
C15 C20 C19 C18 2.5(7) . . . . ?
C15 C16 C17 C18 2.0(7) . . . . ?
C15 C16 C13 C28 58.9(4) . . . . ?
C15 C16 C13 C11 -52.5(5) . . . . ?
C12 C7 C8 S2 -179.7(4) . . . . ?
C12 C7 C8 C9 -0.6(7) . . . . ?
C12 C11 C13 C16 -126.8(5) . . . . ?
C12 C11 C13 C28 124.0(5) . . . . ?
C32 C27 C28 C29 2.8(6) . . . . ?
C32 C27 C28 C13 179.9(4) . . . . ?
C32 C27 C14 C15 -123.4(4) . . . . ?
C32 C27 C14 C10 124.8(4) . . . . ?
C20 C15 C16 C17 -4.9(7) . . . . ?
C20 C15 C16 C13 178.7(4) . . . . ?
C20 C15 C14 C27 124.0(5) . . . . ?
C20 C15 C14 C10 -124.9(5) . . . . ?
C20 C19 C18 S3 173.3(4) . . . . ?
C20 C19 C18 C17 -5.3(7) . . . . ?
C29 C30 C31 S5 179.7(3) . . . . ?
C29 C30 C31 C32 2.0(6) . . . . ?
C29 C28 C13 C16 119.4(4) . . . . ?
C29 C28 C13 C11 -129.1(4) . . . . ?
C16 C15 C20 C19 2.6(7) . . . . ?
C16 C15 C14 C27 -53.9(5) . . . . ?
C16 C15 C14 C10 57.3(5) . . . . ?
C16 C17 C18 S3 -175.7(3) . . . . ?
C16 C17 C18 C19 3.1(7) . . . . ?
C7 S1 C6 C5 -8.4(5) . . . . ?
C7 S1 C6 C1 171.5(4) . . . . ?
C7 C12 C11 C10 3.8(6) . . . . ?
C7 C12 C11 C13 -174.2(4) . . . . ?
C7 C8 C9 C10 1.9(7) . . . . ?
C30 S6 C33 C34 -2.4(5) . . . . ?
C30 S6 C33 C38 178.0(4) . . . . ?
C30 C29 C28 C27 1.8(6) . . . . ?
C30 C29 C28 C13 -174.9(4) . . . . ?
C27 C32 C31 S5 -175.4(3) . . . . ?
C27 C32 C31 C30 2.5(6) . . . . ?
C27 C28 C13 C16 -57.5(4) . . . . ?
C27 C28 C13 C11 53.9(4) . . . . ?
C78 C75 C76 F1 -41.4(5) . . . . ?
C78 C75 C76 F3 -161.0(4) . . . . ?
C78 C75 C76 F2 78.9(5) . . . . ?
C78 C75 C77 F8 -44.5(5) . . . . ?
C78 C75 C77 F7 75.2(5) . . . . ?
C78 C75 C77 F9 -164.9(4) . . . . ?
C17 C16 C13 C28 -117.3(5) . . . . ?
C17 C16 C13 C11 131.2(4) . . . . ?
C10 C11 C13 C16 55.1(5) . . . . ?
C10 C11 C13 C28 -54.0(5) . . . . ?
C8 S2 C5 C6 6.4(5) . . . . ?
C8 S2 C5 C4 -173.0(4) . . . . ?
C28 C29 C30 S6 175.1(3) . . . . ?
C28 C29 C30 C31 -4.1(6) . . . . ?
C28 C27 C14 C15 54.9(4) . . . . ?
C28 C27 C14 C10 -56.8(4) . . . . ?
C9 C10 C11 C12 -2.4(6) . . . . ?
C9 C10 C11 C13 175.7(4) . . . . ?
C9 C10 C14 C15 128.5(5) . . . . ?
C9 C10 C14 C27 -120.4(5) . . . . ?
C11 C12 C7 S1 177.3(3) . . . . ?
C11 C12 C7 C8 -2.3(7) . . . . ?
C11 C10 C9 C8 -0.5(6) . . . . ?
C11 C10 C14 C15 -54.4(5) . . . . ?
C11 C10 C14 C27 56.7(5) . . . . ?
C31 S5 C34 C33 4.9(5) . . . . ?
C31 S5 C34 C35 -174.6(3) . . . . ?
C31 C32 C27 C28 -4.9(6) . . . . ?
C31 C32 C27 C14 173.3(4) . . . . ?
C14 C15 C20 C19 -175.1(4) . . . . ?
C14 C15 C16 C17 173.1(4) . . . . ?
C14 C15 C16 C13 -3.3(5) . . . . ?
C14 C27 C28 C29 -175.7(4) . . . . ?
C14 C27 C28 C13 1.5(5) . . . . ?
C14 C10 C9 C8 176.4(4) . . . . ?
C14 C10 C11 C12 -179.7(4) . . . . ?
C14 C10 C11 C13 -1.5(5) . . . . ?
C13 C16 C17 C18 178.0(4) . . . . ?
C19 S4 C21 C26 -0.9(6) . . . . ?
C19 S4 C21 C22 -178.7(5) . . . . ?
O12A Al3 O9 C51 46.7(9) . . . . ?
O12A Al3 O10 C47 88.9(11) . . . . ?
O12A Al3 O11 C43 152.6(10) . . . . ?
O12A C39 C42 F67 -72(3) . . . . ?
O12A C39 C42 F69 161(2) . . . . ?
O12A C39 C42 F68 50.5(18) . . . . ?
O12A C39 C40 F64 42.2(12) . . . . ?
O12A C39 C40 F66 164.5(10) . . . . ?
O12A C39 C40 F65 -83.3(11) . . . . ?
O12A C39 C41 F72 43.0(11) . . . . ?
O12A C39 C41 F70 -80.0(9) . . . . ?
O12A C39 C41 F71 154.4(10) . . . . ?
C76 C75 C77 F8 74.0(4) . . . . ?
C76 C75 C77 F7 -166.3(4) . . . . ?
C76 C75 C77 F9 -46.4(5) . . . . ?
C34 S5 C31 C32 173.5(3) . . . . ?
C34 S5 C31 C30 -4.3(4) . . . . ?
C34 C33 C38 C37 2.3(7) . . . . ?
C34 C35 C36 C37 1.0(8) . . . . ?
F43 F42 C45 C43 -70.2(9) . . . . ?
F43 F42 C45 C44 -22.8(5) . . . . ?
F43 F42 C45 F40 52.1(9) . . . . ?
F43 F42 C45 F41 164.0(10) . . . . ?
C18 S3 C26 C25 179.9(4) . . . . ?
C18 S3 C26 C21 0.7(6) . . . . ?
C6 S1 C7 C12 -172.4(3) . . . . ?
C6 S1 C7 C8 7.2(5) . . . . ?
C6 C1 C2 C3 -1.7(10) . . . . ?
C33 S6 C30 C29 -176.2(3) . . . . ?
C33 S6 C30 C31 3.0(4) . . . . ?
C33 C34 C35 C36 1.0(7) . . . . ?
C33 C38 C37 C36 -0.3(8) . . . . ?
C35 C34 C33 S6 177.8(4) . . . . ?
C35 C34 C33 C38 -2.6(7) . . . . ?
C35 C36 C37 C38 -1.4(8) . . . . ?
C26 S3 C18 C17 -177.9(3) . . . . ?
C26 S3 C18 C19 3.4(5) . . . . ?
C26 C25 C24 C23 1.6(11) . . . . ?
C26 C21 C22 C23 1.9(11) . . . . ?
C81 C79 C82 F24 -78.0(5) . . . . ?
C81 C79 C82 F23 161.5(4) . . . . ?
C81 C79 C82 F22 41.0(6) . . . . ?
C81 C79 C80 F26 166.2(5) . . . . ?
C81 C79 C80 F27 46.1(6) . . . . ?
C81 C79 C80 F25 -74.7(6) . . . . ?
C73 C71 C74 F10 -77.1(5) . . . . ?
C73 C71 C74 F12 164.4(4) . . . . ?
C73 C71 C74 F11 43.3(5) . . . . ?
C73 C71 C72 F18 164.7(5) . . . . ?
C73 C71 C72 F16 -74.1(6) . . . . ?
C73 C71 C72 F17 45.5(6) . . . . ?
C74 C71 C73 F15 45.7(5) . . . . ?
C74 C71 C73 F14 163.9(4) . . . . ?
C74 C71 C73 F13 -75.5(5) . . . . ?
C74 C71 C72 F18 -76.8(6) . . . . ?
C74 C71 C72 F16 44.3(6) . . . . ?
C74 C71 C72 F17 163.9(4) . . . . ?
C84 C83 C86 F31 42.3(6) . . . . ?
C84 C83 C86 F32 161.9(5) . . . . ?
C84 C83 C86 F33 -78.0(6) . . . . ?
C84 C83 C85 F34 163.8(5) . . . . ?
C84 C83 C85 F35 45.1(7) . . . . ?
C84 C83 C85 F36 -77.9(6) . . . . ?
C5 S2 C8 C7 -7.6(5) . . . . ?
C5 S2 C8 C9 173.2(3) . . . . ?
C5 C6 C1 C2 0.6(9) . . . . ?
C5 C4 C3 C2 0.9(10) . . . . ?
C1 C6 C5 S2 -178.2(4) . . . . ?
C1 C6 C5 C4 1.2(8) . . . . ?
C1 C2 C3 C4 0.9(10) . . . . ?
C25 C26 C21 S4 179.3(5) . . . . ?
C25 C26 C21 C22 -3.1(9) . . . . ?
C25 C24 C23 C22 -2.7(13) . . . . ?
C21 S4 C19 C20 -175.0(4) . . . . ?
C21 S4 C19 C18 4.9(5) . . . . ?
C21 C26 C25 C24 1.3(9) . . . . ?
C21 C22 C23 C24 1.0(13) . . . . ?
C77 C75 C76 F1 -161.0(4) . . . . ?
C77 C75 C76 F3 79.5(4) . . . . ?
C77 C75 C76 F2 -40.7(5) . . . . ?
C72 C71 C73 F15 164.7(4) . . . . ?
C72 C71 C73 F14 -77.2(5) . . . . ?
C72 C71 C73 F13 43.4(6) . . . . ?
C72 C71 C74 F10 163.5(4) . . . . ?
C72 C71 C74 F12 44.9(5) . . . . ?
C72 C71 C74 F11 -76.2(5) . . . . ?
C46 C43 C45A F42A -45.6(7) . . . . ?
C46 C43 C45A F40A -165.9(6) . . . . ?
C46 C43 C45A F41A 73.5(7) . . . . ?
C46 C43 C44 F45 -166.8(8) . . . . ?
C46 C43 C44 F44 -47.5(8) . . . . ?
C46 C43 C44 F43 73.7(10) . . . . ?
C46 C43 C44 C45 100.5(6) . . . . ?
C46 C43 C45 C44 -110.0(6) . . . . ?
C46 C43 C45 F42 -40.7(11) . . . . ?
C46 C43 C45 F40 -164.9(8) . . . . ?
C46 C43 C45 F41 79.9(11) . . . . ?
C46 C43 C44A F44A -44.1(9) . . . . ?
C46 C43 C44A F43A 69.4(10) . . . . ?
C46 C43 C44A F45A 179.5(7) . . . . ?
C50 C47 C49 F48 163.5(4) . . . . ?
C50 C47 C49 F47 -77.1(6) . . . . ?
C50 C47 C49 F46 43.9(6) . . . . ?
C86 C83 C84 F28 -76.2(6) . . . . ?
C86 C83 C84 F30 44.2(6) . . . . ?
C86 C83 C84 F29 165.3(4) . . . . ?
C86 C83 C85 F34 44.4(6) . . . . ?
C86 C83 C85 F35 -74.3(6) . . . . ?
C86 C83 C85 F36 162.7(5) . . . . ?
C48 C47 C49 F48 -76.5(6) . . . . ?
C48 C47 C49 F47 42.9(6) . . . . ?
C48 C47 C49 F46 163.9(5) . . . . ?
C3 C4 C5 S2 177.5(5) . . . . ?
C3 C4 C5 C6 -2.0(9) . . . . ?
C82 C79 C81 F21 44.5(5) . . . . ?
C82 C79 C81 F19 164.7(4) . . . . ?
C82 C79 C81 F20 -77.2(5) . . . . ?
C82 C79 C80 F26 -76.4(6) . . . . ?
C82 C79 C80 F27 163.5(4) . . . . ?
C82 C79 C80 F25 42.7(6) . . . . ?
C85 C83 C84 F28 163.8(5) . . . . ?
C85 C83 C84 F30 -75.8(6) . . . . ?
C85 C83 C84 F29 45.3(6) . . . . ?
C85 C83 C86 F31 160.7(4) . . . . ?
C85 C83 C86 F32 -79.6(6) . . . . ?
C85 C83 C86 F33 40.4(6) . . . . ?
C58 C55 C56 F103 -77.6(6) . . . . ?
C58 C55 C56 F105 42.0(7) . . . . ?
C58 C55 C56 F104 165.2(5) . . . . ?
C58 C55 C57 F108 44.1(6) . . . . ?
C58 C55 C57 F106 -76.9(6) . . . . ?
C58 C55 C57 F107 161.8(5) . . . . ?
C61 C59 C62 F92 -45.6(6) . . . . ?
C61 C59 C62 F93 74.4(6) . . . . ?
C61 C59 C62 F91 -165.6(5) . . . . ?
C61 C59 C60 F95 77.6(6) . . . . ?
C61 C59 C60 F94 -161.9(5) . . . . ?
C61 C59 C60 F96 -42.9(7) . . . . ?
C56 C55 C58 F101 160.0(5) . . . . ?
C56 C55 C58 F102 -78.9(6) . . . . ?
C56 C55 C58 F100 41.0(6) . . . . ?
C56 C55 C57 F108 161.6(5) . . . . ?
C56 C55 C57 F106 40.6(7) . . . . ?
C56 C55 C57 F107 -80.6(6) . . . . ?
C62 C59 C61 F99 77.3(6) . . . . ?
C62 C59 C61 F97 -43.1(7) . . . . ?
C62 C59 C61 F98 -164.0(5) . . . . ?
C62 C59 C60 F95 -165.1(5) . . . . ?
C62 C59 C60 F94 -44.6(6) . . . . ?
C62 C59 C60 F96 74.5(7) . . . . ?
C80 C79 C81 F21 163.3(4) . . . . ?
C80 C79 C81 F19 -76.4(5) . . . . ?
C80 C79 C81 F20 41.7(6) . . . . ?
C80 C79 C82 F24 162.1(4) . . . . ?
C80 C79 C82 F23 41.6(5) . . . . ?
C80 C79 C82 F22 -78.9(6) . . . . ?
C54 C51 C53 F63 -164.6(6) . . . . ?
C54 C51 C53 F61 -45.5(7) . . . . ?
C54 C51 C53 F62 75.2(8) . . . . ?
C54 C51 C52 F59 -162.5(6) . . . . ?
C54 C51 C52 F58 78.3(8) . . . . ?
C54 C51 C52 F60 -41.8(8) . . . . ?
C54 C51 C90 F117 80.9(14) . . . . ?
C54 C51 C90 F115 -39.4(15) . . . . ?
C54 C51 C90 F118 -162.4(14) . . . . ?
C60 C59 C61 F99 -163.9(5) . . . . ?
C60 C59 C61 F97 75.6(7) . . . . ?
C60 C59 C61 F98 -45.3(6) . . . . ?
C60 C59 C62 F92 -164.2(5) . . . . ?
C60 C59 C62 F93 -44.2(7) . . . . ?
C60 C59 C62 F91 75.8(6) . . . . ?
C57 C55 C58 F101 -81.4(5) . . . . ?
C57 C55 C58 F102 39.8(6) . . . . ?
C57 C55 C58 F100 159.6(5) . . . . ?
C57 C55 C56 F103 165.3(5) . . . . ?
C57 C55 C56 F105 -75.1(7) . . . . ?
C57 C55 C56 F104 48.2(7) . . . . ?
C53 C51 C54 F56 78.7(7) . . . . ?
C53 C51 C54 F57 -43.5(7) . . . . ?
C53 C51 C54 F55 -162.4(6) . . . . ?
C53 C51 C52 F59 -47.3(8) . . . . ?
C53 C51 C52 F58 -166.4(7) . . . . ?
C53 C51 C52 F60 73.4(8) . . . . ?
C53 C51 C90 F117 -147.8(13) . . . . ?
C53 C51 C90 F115 91.9(15) . . . . ?
C53 C51 C90 F118 -31.1(17) . . . . ?
C42 C39 C40 F64 -72.2(13) . . . . ?
C42 C39 C40 F66 50.1(15) . . . . ?
C42 C39 C40 F65 162.3(11) . . . . ?
C42 C39 C41 F72 160.1(15) . . . . ?
C42 C39 C41 F70 37.1(16) . . . . ?
C42 C39 C41 F71 -88.4(17) . . . . ?
C45A C43 C46 F38 -35.7(6) . . . . ?
C45A C43 C46 F39A -133.1(8) . . . . ?
C45A C43 C46 F37A 111.5(9) . . . . ?
C45A C43 C44A F44A 174.3(7) . . . . ?
C45A C43 C44A F43A -72.2(11) . . . . ?
C45A C43 C44A F45A 38.0(11) . . . . ?
C44 F43 F42 C45 36.8(9) . . . . ?
C44 C43 C46 F38 -154.1(6) . . . . ?
C44 C43 C46 F37 -44.1(8) . . . . ?
C44 C43 C46 F39 77.1(8) . . . . ?
C44 C43 C45 F42 69.3(10) . . . . ?
C44 C43 C45 F40 -54.9(9) . . . . ?
C44 C43 C45 F41 -170.1(11) . . . . ?
C70 C67 C68 F80 -42.4(6) . . . . ?
C70 C67 C68 F81 -159.4(5) . . . . ?
C70 C67 C68 F79 81.1(8) . . . . ?
C70 C67 C69 F75 -51.3(11) . . . . ?
C70 C67 C69 F74 91.4(11) . . . . ?
C70 C67 C69 F73 -158.5(5) . . . . ?
C68 C67 C70 F78 80.1(7) . . . . ?
C68 C67 C70 F77 -44.9(7) . . . . ?
C68 C67 C70 F76 -160.6(5) . . . . ?
C68 C67 C69 F75 62.8(13) . . . . ?
C68 C67 C69 F74 -154.5(10) . . . . ?
C68 C67 C69 F73 -44.5(7) . . . . ?
C69 C67 C70 F78 -158.6(7) . . . . ?
C69 C67 C70 F77 76.5(8) . . . . ?
C69 C67 C70 F76 -39.3(7) . . . . ?
C69 C67 C68 F80 -157.4(6) . . . . ?
C69 C67 C68 F81 85.7(7) . . . . ?
C69 C67 C68 F79 -33.8(10) . . . . ?
C40 C39 C42 F67 42(3) . . . . ?
C40 C39 C42 F69 -85(3) . . . . ?
C40 C39 C42 F68 164.0(15) . . . . ?
C40 C39 C41 F72 -78.1(11) . . . . ?
C40 C39 C41 F70 158.8(9) . . . . ?
C40 C39 C41 F71 33.3(14) . . . . ?
C52 C51 C54 F56 -169.4(6) . . . . ?
C52 C51 C54 F57 68.4(7) . . . . ?
C52 C51 C54 F55 -50.5(7) . . . . ?
C52 C51 C53 F63 78.6(8) . . . . ?
C52 C51 C53 F61 -162.3(6) . . . . ?
C52 C51 C53 F62 -41.6(8) . . . . ?
C41 C39 C42 F67 170(2) . . . . ?
C41 C39 C42 F69 43(3) . . . . ?
C41 C39 C42 F68 -68.2(14) . . . . ?
C41 C39 C40 F64 165.3(9) . . . . ?
C41 C39 C40 F66 -72.4(12) . . . . ?
C41 C39 C40 F65 39.8(13) . . . . ?
C66A C63 C64A F83A -64(2) . . . . ?
C66A C63 C64A F84A 172.2(15) . . . . ?
C66A C63 C64A F82A 47.9(19) . . . . ?
C66A C63 C65A F86A -67.1(19) . . . . ?
C66A C63 C65A F85A 30.2(18) . . . . ?
C66A C63 C65A F87A 167.5(16) . . . . ?
C64A C63 C66A F88A 166.6(15) . . . . ?
C64A C63 C66A F90A -68.0(17) . . . . ?
C64A C63 C66A F89A 16.0(17) . . . . ?
C64A C63 C65A F86A 168.6(17) . . . . ?
C64A C63 C65A F85A -94.2(17) . . . . ?
C64A C63 C65A F87A 43(2) . . . . ?
C65 C63 C66 F90 74.2(12) . . . . ?
C65 C63 C66 F89 -34.6(13) . . . . ?
C65 C63 C66 F88 -167.9(10) . . . . ?
C65 C63 C64 F84 -163.0(14) . . . . ?
C65 C63 C64 F82 -43.8(13) . . . . ?
C65 C63 C64 F83 65.4(16) . . . . ?
C41A C39 C40A F66A -77(2) . . . . ?
C41A C39 C40A F64A 39(2) . . . . ?
C41A C39 C40A F65A 162.5(17) . . . . ?
C41A C39 C42A F67A 149(2) . . . . ?
C41A C39 C42A F68A -76(3) . . . . ?
C41A C39 C42A F69A 47(5) . . . . ?
C41A C39 O12 Al3 -160.6(19) . . . . ?
C40A C39 C41A F70A 45.2(19) . . . . ?
C40A C39 C41A F72A -74.0(18) . . . . ?
C40A C39 C41A F71A 159.4(16) . . . . ?
C40A C39 C42A F67A 30(4) . . . . ?
C40A C39 C42A F68A 165(3) . . . . ?
C40A C39 C42A F69A -72(4) . . . . ?
C40A C39 O12 Al3 -46(2) . . . . ?
C42A C39 C41A F70A -78(3) . . . . ?
C42A C39 C41A F72A 163(3) . . . . ?
C42A C39 C41A F71A 37(3) . . . . ?
C42A C39 C40A F66A 42(3) . . . . ?
C42A C39 C40A F64A 158(3) . . . . ?
C42A C39 C40A F65A -79(3) . . . . ?
C42A C39 O12 Al3 85(3) . . . . ?
F42 F43 C44 F45 -129.5(8) . . . . ?
F42 F43 C44 F44 114.7(8) . . . . ?
F42 F43 C44 C43 -5.4(11) . . . . ?
F42 F43 C44 C45 -25.8(6) . . . . ?
C45 C43 C46 F38 -69.2(7) . . . . ?
C45 C43 C46 F37 40.9(8) . . . . ?
C45 C43 C46 F39 162.1(7) . . . . ?
C45 C43 C44 F45 92.7(10) . . . . ?
C45 C43 C44 F44 -148.0(9) . . . . ?
C45 C43 C44 F43 -26.8(10) . . . . ?
C44A C43 C46 F38 174.0(5) . . . . ?
C44A C43 C46 F39A 76.6(9) . . . . ?
C44A C43 C46 F37A -38.8(10) . . . . ?
C44A C43 C45A F42A 94.1(9) . . . . ?
C44A C43 C45A F40A -26.2(10) . . . . ?
C44A C43 C45A F41A -146.8(7) . . . . ?
O12 Al3 O9 C51 24.3(11) . . . . ?
O12 Al3 O10 C47 117.3(12) . . . . ?
O12 Al3 O11 C43 145.8(12) . . . . ?
O12 C39 C41A F70A 163.7(15) . . . . ?
O12 C39 C41A F72A 44.4(16) . . . . ?
O12 C39 C41A F71A -82.1(15) . . . . ?
O12 C39 C40A F66A 172.1(16) . . . . ?
O12 C39 C40A F64A -72(2) . . . . ?
O12 C39 C40A F65A 52(2) . . . . ?
O12 C39 C42A F67A -100(3) . . . . ?
O12 C39 C42A F68A 35(4) . . . . ?
O12 C39 C42A F69A 158(3) . . . . ?
C65A C63 C66A F88A 50(2) . . . . ?
C65A C63 C66A F90A 175.1(14) . . . . ?
C65A C63 C66A F89A -100.9(15) . . . . ?
C65A C63 C64A F83A 55(2) . . . . ?
C65A C63 C64A F84A -68.6(17) . . . . ?
C65A C63 C64A F82A 167.1(16) . . . . ?
C66 C63 C65 F87 -43.0(13) . . . . ?
C66 C63 C65 F86 -166.6(13) . . . . ?
C66 C63 C65 F85 92.3(13) . . . . ?
C66 C63 C64 F84 78.6(15) . . . . ?
C66 C63 C64 F82 -162.2(10) . . . . ?
C66 C63 C64 F83 -53.0(16) . . . . ?
C64 C63 C65 F87 -160.2(11) . . . . ?
C64 C63 C65 F86 76.2(15) . . . . ?
C64 C63 C65 F85 -24.9(14) . . . . ?
C64 C63 C66 F90 -164.9(11) . . . . ?
C64 C63 C66 F89 86.3(12) . . . . ?
C64 C63 C66 F88 -47.1(12) . . . . ?
C90 C51 C54 F56 -140.8(7) . . . . ?
C90 C51 C54 F57 97.0(8) . . . . ?
C90 C51 C54 F55 -21.9(8) . . . . ?
C90 C51 C53 F63 64.0(11) . . . . ?
C90 C51 C53 F61 -176.9(8) . . . . ?
C90 C51 C53 F62 -56.2(11) . . . . ?

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

data_a_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2098341'
loop_
_audit_author_name
_audit_author_address
'Yue Zhao'
;School of Chemistry and Chemical Engineering, Nanjing University
China
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2022-01-13 downloaded from the CCDC.
;
_audit_creation_date             2021-05-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H20 S6, 3(Al C16 F36 O4)'
_chemical_formula_sum            'C86 H20 Al3 F108 O12 S6'
_chemical_formula_weight         3570.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.1771 0.1873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   27.8747(14)
_cell_length_b                   20.9396(11)
_cell_length_c                   21.1968(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.191(3)
_cell_angle_gamma                90
_cell_volume                     12321.5(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.769
_cell_measurement_theta_min      2.300
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    2.132
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1196 before and 0.0824 after correction.
The Ratio of minimum to maximum transmission is 0.6885.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6956
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            183106
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.981
_diffrn_reflns_theta_min         2.299
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16997
_reflns_number_total             22554
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.853
_refine_diff_density_min         -1.583
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2481
_refine_ls_number_reflns         22554
_refine_ls_number_restraints     2614
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.1179
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+65.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2472
_refine_ls_wR_factor_ref         0.2583
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F76-C70 \\sim F77-C70 \\sim F75-C70
 with sigma of 0.02
 F114-C82 \\sim F111-C81 \\sim F109-C81 \\sim F110-C81 \\sim F108-C80 \\sim
F107-C80 \\sim F106-C80 ~
 F113-C82 \\sim F112-C82
 with sigma of 0.02
 C81A-C78 \\sim C80-C78 \\sim C80A-C78 \\sim C82-C78 \\sim C82A-C78 \\sim
C81-C78
 with sigma of 0.02
 F1D-C82A \\sim F1F-C82A \\sim F1E-C82A \\sim F21-C80A \\sim F1G-C80A \\sim
F1A-C80A \\sim F1H-C81A ~
 F1B-C81A \\sim F1C-C81A
 with sigma of 0.02
 F50A-C62A \\sim F49A-C62A \\sim F48A-C62A \\sim F54A-C61A \\sim F55A-C61A
\\sim F68A-C61A \\sim F66A-
 C63A \\sim F67A-C63A \\sim F65A-C63A
 with sigma of 0.02
 F47A-C54A \\sim F46A-C54A \\sim F40A-C53A \\sim F41A-C53A \\sim F44A-C55A
\\sim F62-C55A \\sim F43A-
 C55A
 with sigma of 0.02
 C54A-C52 \\sim C55A-C52 \\sim C53A-C52
 with sigma of 0.02
 F64-C53A \\sim F41A-C53A \\sim F40A-C53A
 with sigma of 0.02
 F43A-C55A \\sim F62-C55A \\sim F44A-C55A
 with sigma of 0.02
 C65-C51 \\sim C65-C64 \\sim C65-C50
 with sigma of 0.02
 F115-C51 \\sim F28-C51 \\sim F29-C51 \\sim F27-C50 \\sim F26-C50 \\sim F25-C50
\\sim F71-C64 \\sim F70-
 C64 \\sim F69-C64
 with sigma of 0.02
 F29A-C51A \\sim F102-C51A \\sim F28A-C51A \\sim F69A-C64A \\sim F71A-C64A
\\sim F70A-C64A \\sim F26A-
 C50A \\sim F25A-C50A \\sim F27A-C50A
 with sigma of 0.02
 F82-C69 \\sim F83-C69 \\sim F81-C69 \\sim F79-C68 \\sim F80-C68 \\sim F78-C68
\\sim F77-C70 \\sim F75-C70
 \\sim F76-C70
 with sigma of 0.02
 C68-C67 \\sim F68A-F54A \\sim F68A-F55A \\sim F55A-F54A
 with sigma of 0.02
 F50A-F48A \\sim F50A-F49A \\sim F49A-F48A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Al1 \\sim O4: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C03F \\sim C39 \\sim
C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim
C48 \\sim C50 \\sim C51 \\sim C64 \\sim C65 \\sim C66 \\sim C02E \\sim C67
\\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75
\\sim C76 \\sim C77 \\sim C78 \\sim C80 \\sim C81 \\sim C82 \\sim C01Q \\sim
C02O \\sim C03Z \\sim C036 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56
\\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim
C61A \\sim C62A \\sim C63A \\sim C80A \\sim C81A \\sim C82A \\sim C53A \\sim
C54A \\sim C55A \\sim C50A \\sim C51A \\sim C64A \\sim C69A \\sim C70A \\sim
C68A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8 \\sim F9
\\sim F10 \\sim F11 \\sim F12 \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17
\\sim F18 \\sim F19 \\sim F20 \\sim F22 \\sim F23 \\sim F24 \\sim F25 \\sim F26
\\sim F27 \\sim F28 \\sim F29 \\sim F69 \\sim F70 \\sim F71 \\sim F72 \\sim F73
\\sim F74 \\sim F115 \\sim F116 \\sim F75 \\sim F76 \\sim F77 \\sim F78 \\sim
F79 \\sim F80 \\sim F81 \\sim F82 \\sim F83 \\sim F84 \\sim F85 \\sim F86 \\sim
F87 \\sim F88 \\sim F89 \\sim F90 \\sim F91 \\sim F92 \\sim F93 \\sim F94 \\sim
F95 \\sim F96 \\sim F97 \\sim F98 \\sim F99 \\sim F100 \\sim F101 \\sim F106
\\sim F107 \\sim F108 \\sim F109 \\sim F110 \\sim F111 \\sim F112 \\sim F113
\\sim F114 \\sim F30 \\sim F31 \\sim F32 \\sim F33 \\sim F34 \\sim F35 \\sim
F36 \\sim F37 \\sim F38 \\sim F39 \\sim F40 \\sim F41 \\sim F42 \\sim F43 \\sim
F44 \\sim F45 \\sim F46 \\sim F47 \\sim F48 \\sim F49 \\sim F50 \\sim F51 \\sim
F52 \\sim F53 \\sim F54 \\sim F55 \\sim F56 \\sim F57 \\sim F58 \\sim F59 \\sim
F60 \\sim F61 \\sim F65 \\sim F66 \\sim F67 \\sim F68 \\sim F49A \\sim F50A
\\sim F54A \\sim F65A \\sim F67A \\sim F68A \\sim F48A \\sim F55A \\sim F66A
\\sim F21 \\sim F1A \\sim F1B \\sim F1C \\sim F1D \\sim F1E \\sim F1F \\sim F1G
\\sim F1H \\sim F40A \\sim F41A \\sim F43A \\sim F44A \\sim F46A \\sim F47A
\\sim F62 \\sim F63 \\sim F64 \\sim F25A \\sim F26A \\sim F27A \\sim F28A \\sim
F29A \\sim F69A \\sim F70A \\sim F71A \\sim F102 \\sim F75A \\sim F76A \\sim
F77A \\sim F80A \\sim F82A \\sim F83A \\sim F79A \\sim F81A \\sim F78A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O6 \\sim C78: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8)
\\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq,
Uanis(F12) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15)
\\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq,
Uanis(F19) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F23)
\\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(F26) \\sim Ueq,
Uanis(F27) \\sim Ueq, Uanis(F28) \\sim Ueq, Uanis(F29) \\sim Ueq, Uanis(F69)
\\sim Ueq, Uanis(F70) \\sim Ueq, Uanis(F71) \\sim Ueq, Uanis(F72) \\sim Ueq,
Uanis(F73) \\sim Ueq, Uanis(F74) \\sim Ueq, Uanis(F115) \\sim Ueq, Uanis(F116)
\\sim Ueq, Uanis(F75) \\sim Ueq, Uanis(F76) \\sim Ueq, Uanis(F77) \\sim Ueq,
Uanis(F78) \\sim Ueq, Uanis(F79) \\sim Ueq, Uanis(F80) \\sim Ueq, Uanis(F81)
\\sim Ueq, Uanis(F82) \\sim Ueq, Uanis(F83) \\sim Ueq, Uanis(F84) \\sim Ueq,
Uanis(F85) \\sim Ueq, Uanis(F86) \\sim Ueq, Uanis(F87) \\sim Ueq, Uanis(F88)
\\sim Ueq, Uanis(F89) \\sim Ueq, Uanis(F90) \\sim Ueq, Uanis(F91) \\sim Ueq,
Uanis(F92) \\sim Ueq, Uanis(F93) \\sim Ueq, Uanis(F94) \\sim Ueq, Uanis(F95)
\\sim Ueq, Uanis(F96) \\sim Ueq, Uanis(F97) \\sim Ueq, Uanis(F98) \\sim Ueq,
Uanis(F99) \\sim Ueq, Uanis(F100) \\sim Ueq, Uanis(F101) \\sim Ueq, Uanis(F106)
\\sim Ueq, Uanis(F107) \\sim Ueq, Uanis(F108) \\sim Ueq, Uanis(F109) \\sim Ueq,
Uanis(F110) \\sim Ueq, Uanis(F111) \\sim Ueq, Uanis(F112) \\sim Ueq,
Uanis(F113) \\sim Ueq, Uanis(F114) \\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(F31)
\\sim Ueq, Uanis(F32) \\sim Ueq, Uanis(F33) \\sim Ueq, Uanis(F34) \\sim Ueq,
Uanis(F35) \\sim Ueq, Uanis(F36) \\sim Ueq, Uanis(F37) \\sim Ueq, Uanis(F38)
\\sim Ueq, Uanis(F39) \\sim Ueq, Uanis(F40) \\sim Ueq, Uanis(F41) \\sim Ueq,
Uanis(F42) \\sim Ueq, Uanis(F43) \\sim Ueq, Uanis(F44) \\sim Ueq, Uanis(F45)
\\sim Ueq, Uanis(F46) \\sim Ueq, Uanis(F47) \\sim Ueq, Uanis(F48) \\sim Ueq,
Uanis(F49) \\sim Ueq, Uanis(F50) \\sim Ueq, Uanis(F51) \\sim Ueq, Uanis(F52)
\\sim Ueq, Uanis(F53) \\sim Ueq, Uanis(F54) \\sim Ueq, Uanis(F55) \\sim Ueq,
Uanis(F56) \\sim Ueq, Uanis(F57) \\sim Ueq, Uanis(F58) \\sim Ueq, Uanis(F59)
\\sim Ueq, Uanis(F60) \\sim Ueq, Uanis(F61) \\sim Ueq, Uanis(F65) \\sim Ueq,
Uanis(F66) \\sim Ueq, Uanis(F67) \\sim Ueq, Uanis(F68) \\sim Ueq, Uanis(F49A)
\\sim Ueq, Uanis(F50A) \\sim Ueq, Uanis(F54A) \\sim Ueq, Uanis(F65A) \\sim Ueq,
Uanis(F67A) \\sim Ueq, Uanis(F68A) \\sim Ueq, Uanis(F48A) \\sim Ueq,
Uanis(F55A) \\sim Ueq, Uanis(F66A) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F1A)
\\sim Ueq, Uanis(F1B) \\sim Ueq, Uanis(F1C) \\sim Ueq, Uanis(F1D) \\sim Ueq,
Uanis(F1E) \\sim Ueq, Uanis(F1F) \\sim Ueq, Uanis(F1G) \\sim Ueq, Uanis(F1H)
\\sim Ueq, Uanis(F40A) \\sim Ueq, Uanis(F41A) \\sim Ueq, Uanis(F43A) \\sim Ueq,
Uanis(F44A) \\sim Ueq, Uanis(F46A) \\sim Ueq, Uanis(F47A) \\sim Ueq, Uanis(F62)
\\sim Ueq, Uanis(F63) \\sim Ueq, Uanis(F64) \\sim Ueq, Uanis(F25A) \\sim Ueq,
Uanis(F26A) \\sim Ueq, Uanis(F27A) \\sim Ueq, Uanis(F28A) \\sim Ueq,
Uanis(F29A) \\sim Ueq, Uanis(F69A) \\sim Ueq, Uanis(F70A) \\sim Ueq,
Uanis(F71A) \\sim Ueq, Uanis(F102) \\sim Ueq, Uanis(F75A) \\sim Ueq,
Uanis(F76A) \\sim Ueq, Uanis(F77A) \\sim Ueq, Uanis(F80A) \\sim Ueq,
Uanis(F82A) \\sim Ueq, Uanis(F83A) \\sim Ueq, Uanis(F79A) \\sim Ueq,
Uanis(F81A) \\sim Ueq, Uanis(F78A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C81A) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C82A) \\sim Ueq, Uanis(C81)
\\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C80A) \\sim Ueq, Uanis(C78) \\sim Ueq:
with sigma of 0.008 and sigma for terminal atoms of 0.016
4. Others
 Sof(F49A)=Sof(F50A)=Sof(F54A)=Sof(F65A)=Sof(F67A)=Sof(F68A)=Sof(C61A)=
 Sof(C62A)=Sof(C63A)=Sof(F48A)=Sof(F55A)=Sof(F66A)=1-FVAR(1)
 Sof(F48)=Sof(F49)=Sof(F50)=Sof(F54)=Sof(F55)=Sof(F65)=Sof(F66)=Sof(F67)=
 Sof(F68)=Sof(C61)=Sof(C62)=Sof(C63)=FVAR(1)
 Sof(F21)=Sof(F1A)=Sof(F1B)=Sof(F1C)=Sof(F1D)=Sof(F1E)=Sof(F1F)=Sof(C80A)=
 Sof(C81A)=Sof(C82A)=Sof(F1G)=Sof(F1H)=1-FVAR(2)
 Sof(F106)=Sof(F107)=Sof(F108)=Sof(F109)=Sof(F110)=Sof(F111)=Sof(F112)=
 Sof(F113)=Sof(F114)=Sof(C80)=Sof(C81)=Sof(C82)=FVAR(2)
 Sof(F40A)=Sof(F41A)=Sof(F43A)=Sof(F44A)=Sof(F46A)=Sof(F47A)=Sof(C53A)=
 Sof(C54A)=Sof(C55A)=Sof(F62)=Sof(F63)=Sof(F64)=1-FVAR(3)
 Sof(F39)=Sof(F40)=Sof(F41)=Sof(F42)=Sof(F43)=Sof(F44)=Sof(F45)=Sof(F46)=
 Sof(F47)=Sof(C53)=Sof(C54)=Sof(C55)=FVAR(3)
 Sof(F25A)=Sof(F26A)=Sof(F27A)=Sof(F28A)=Sof(F29A)=Sof(F69A)=Sof(F70A)=
 Sof(F71A)=Sof(F102)=Sof(C50A)=Sof(C51A)=Sof(C64A)=1-FVAR(4)
 Sof(F25)=Sof(F26)=Sof(F27)=Sof(F28)=Sof(F29)=Sof(F69)=Sof(F70)=Sof(F71)=
 Sof(F115)=Sof(C50)=Sof(C51)=Sof(C64)=FVAR(4)
 Sof(F75A)=Sof(F76A)=Sof(F77A)=Sof(F80A)=Sof(F82A)=Sof(F83A)=Sof(C69A)=
 Sof(C70A)=Sof(F79A)=Sof(F81A)=Sof(C68A)=Sof(F78A)=1-FVAR(5)
 Sof(F75)=Sof(F76)=Sof(F77)=Sof(F78)=Sof(F79)=Sof(F80)=Sof(F81)=Sof(F82)=
 Sof(F83)=Sof(C68)=Sof(C69)=Sof(C70)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C14(H14)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C12(H12), C17(H17), C20(H20),
 C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C32(H32), C35(H35), C36(H36),
  C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.82185(7) 0.08324(8) 0.50704(8) 0.0726(5) Uani 1 1 d . . . . .
S2 S 0.82045(7) -0.07980(8) 0.51262(7) 0.0644(4) Uani 1 1 d . . . . .
S3 S 0.58672(7) 0.11203(10) 0.76566(11) 0.0815(6) Uani 1 1 d . . . . .
S4 S 0.57577(7) -0.05083(10) 0.75719(11) 0.0849(6) Uani 1 1 d . . . . .
S5 S 0.89854(7) 0.07925(8) 0.92693(8) 0.0660(4) Uani 1 1 d . . . . .
S6 S 0.88403(6) -0.08328(7) 0.93235(7) 0.0608(4) Uani 1 1 d . . . . .
C1 C 0.8382(3) -0.0378(4) 0.3362(3) 0.0810(19) Uani 1 1 d . U . . .
H1 H 0.842549 -0.061457 0.298948 0.097 Uiso 1 1 calc R U . . .
C2 C 0.8362(3) 0.0279(4) 0.3332(4) 0.0829(19) Uani 1 1 d . U . . .
H2 H 0.838715 0.049033 0.294012 0.099 Uiso 1 1 calc R U . . .
C3 C 0.8340(3) -0.0693(4) 0.3916(3) 0.0706(17) Uani 1 1 d . U . . .
H3 H 0.835599 -0.114622 0.392986 0.085 Uiso 1 1 calc R U . . .
C4 C 0.8307(3) 0.0628(4) 0.3868(3) 0.0761(18) Uani 1 1 d . U . . .
H4 H 0.829679 0.108142 0.384522 0.091 Uiso 1 1 calc R U . . .
C5 C 0.8274(2) -0.0341(3) 0.4472(3) 0.0595(14) Uani 1 1 d . U . . .
C6 C 0.8265(2) 0.0326(3) 0.4443(3) 0.0622(15) Uani 1 1 d . U . . .
C7 C 0.8067(2) 0.0377(3) 0.5701(3) 0.0551(13) Uani 1 1 d . U . . .
C8 C 0.8047(2) -0.0290(3) 0.5713(3) 0.0537(13) Uani 1 1 d . U . . .
C9 C 0.7899(2) -0.0605(3) 0.6248(3) 0.0525(13) Uani 1 1 d . U . . .
H9 H 0.788084 -0.105785 0.625644 0.063 Uiso 1 1 calc R U . . .
C10 C 0.7782(2) -0.0257(3) 0.6754(3) 0.0513(12) Uani 1 1 d . U . . .
C11 C 0.7814(2) 0.0419(3) 0.6750(3) 0.0512(12) Uani 1 1 d . U . . .
C12 C 0.7954(2) 0.0731(3) 0.6225(3) 0.0537(13) Uani 1 1 d . U . . .
H12 H 0.797310 0.118399 0.621959 0.064 Uiso 1 1 calc R U . . .
C13 C 0.7679(2) 0.0725(3) 0.7358(3) 0.0522(12) Uani 1 1 d . U . . .
H13 H 0.770911 0.120078 0.735537 0.063 Uiso 1 1 calc R U . . .
C14 C 0.7601(2) -0.0516(3) 0.7364(3) 0.0496(12) Uani 1 1 d . U . . .
H14 H 0.756959 -0.099214 0.736414 0.060 Uiso 1 1 calc R U . . .
C15 C 0.7128(2) -0.0177(3) 0.7435(3) 0.0537(13) Uani 1 1 d . U . . .
C16 C 0.7170(2) 0.0499(3) 0.7443(3) 0.0551(13) Uani 1 1 d . U . . .
C17 C 0.6780(2) 0.0876(3) 0.7510(3) 0.0609(15) Uani 1 1 d . U . . .
H17 H 0.681189 0.132741 0.752063 0.073 Uiso 1 1 calc R U . . .
C18 C 0.6326(2) 0.0586(3) 0.7562(3) 0.0633(15) Uani 1 1 d . U . . .
C19 C 0.6284(2) -0.0079(3) 0.7540(3) 0.0635(15) Uani 1 1 d . U . . .
C20 C 0.6692(2) -0.0461(3) 0.7479(3) 0.0593(14) Uani 1 1 d . U . . .
H20 H 0.666405 -0.091286 0.746815 0.071 Uiso 1 1 calc R U . . .
C21 C 0.5365(3) 0.0685(4) 0.7784(4) 0.0792(19) Uani 1 1 d . U . . .
C22 C 0.5315(3) 0.0017(4) 0.7726(4) 0.0804(19) Uani 1 1 d . U . . .
C23 C 0.4873(3) -0.0263(5) 0.7819(4) 0.095(2) Uani 1 1 d . U . . .
H23 H 0.483596 -0.071332 0.779032 0.115 Uiso 1 1 calc R U . . .
C24 C 0.4487(3) 0.0118(5) 0.7953(5) 0.105(2) Uani 1 1 d . U . . .
H24 H 0.418294 -0.007188 0.800324 0.126 Uiso 1 1 calc R U . . .
C25 C 0.4543(3) 0.0757(5) 0.8014(5) 0.103(2) Uani 1 1 d . U . . .
H25 H 0.427508 0.100953 0.810810 0.123 Uiso 1 1 calc R U . . .
C26 C 0.4972(3) 0.1050(5) 0.7942(4) 0.091(2) Uani 1 1 d . U . . .
H26 H 0.500336 0.149866 0.799956 0.109 Uiso 1 1 calc R U . . .
C27 C 0.8003(2) 0.0412(3) 0.7880(3) 0.0500(12) Uani 1 1 d . U . . .
C28 C 0.7955(2) -0.0271(3) 0.7891(3) 0.0492(12) Uani 1 1 d . U . . .
C29 C 0.8214(2) -0.0626(3) 0.8339(3) 0.0501(12) Uani 1 1 d . U . . .
H29 H 0.817488 -0.107691 0.834687 0.060 Uiso 1 1 calc R U . . .
C30 C 0.8540(2) -0.0324(3) 0.8791(3) 0.0511(13) Uani 1 1 d . U . . .
C31 C 0.8594(2) 0.0349(3) 0.8775(3) 0.0512(13) Uani 1 1 d . U . . .
C32 C 0.8316(2) 0.0707(3) 0.8313(3) 0.0516(13) Uani 1 1 d . U . . .
H32 H 0.834894 0.115797 0.830442 0.062 Uiso 1 1 calc R U . . .
C33 C 0.9222(2) 0.0295(3) 0.9860(3) 0.0579(14) Uani 1 1 d . U . . .
C34 C 0.9162(2) -0.0369(3) 0.9885(3) 0.0563(14) Uani 1 1 d . U . . .
C35 C 0.9380(2) -0.0706(4) 1.0407(3) 0.0662(16) Uani 1 1 d . U . . .
H35 H 0.934080 -0.115583 1.042868 0.079 Uiso 1 1 calc R U . . .
C36 C 0.9648(3) -0.0398(4) 1.0881(3) 0.0757(18) Uani 1 1 d . U . . .
H36 H 0.978904 -0.063148 1.123494 0.091 Uiso 1 1 calc R U . . .
C37 C 0.9714(3) 0.0263(4) 1.0847(3) 0.0761(18) Uani 1 1 d . U . . .
H37 H 0.990923 0.047637 1.117279 0.091 Uiso 1 1 calc R U . . .
C38 C 0.9502(2) 0.0600(4) 1.0352(3) 0.0706(17) Uani 1 1 d . U . . .
H38 H 0.954364 0.104975 1.033882 0.085 Uiso 1 1 calc R U . . .
Al1 Al 0.70490(6) 0.38654(9) 0.57038(9) 0.0540(4) Uani 1 1 d . U . . .
F1 F 0.7359(3) 0.1965(3) 0.4283(3) 0.168(3) Uani 1 1 d . U . . .
F2 F 0.7309(2) 0.1888(3) 0.5270(3) 0.131(2) Uani 1 1 d . U . . .
F3 F 0.6758(3) 0.2362(4) 0.4743(5) 0.177(3) Uani 1 1 d . U . . .
F4 F 0.7048(5) 0.3270(5) 0.3966(4) 0.200(4) Uani 1 1 d . U . . .
F5 F 0.7610(3) 0.3886(3) 0.4373(4) 0.174(3) Uani 1 1 d . U . . .
F6 F 0.7794(4) 0.3039(4) 0.3882(4) 0.206(4) Uani 1 1 d . U . . .
F7 F 0.8160(2) 0.4136(3) 0.6638(3) 0.144(2) Uani 1 1 d . U . . .
F8 F 0.8482(2) 0.4474(3) 0.5852(3) 0.143(2) Uani 1 1 d . U . . .
F9 F 0.8478(2) 0.5039(4) 0.6674(4) 0.149(2) Uani 1 1 d . U . . .
F10 F 0.7936(3) 0.5123(4) 0.5000(3) 0.150(3) Uani 1 1 d . U . . .
F11 F 0.8187(2) 0.5801(3) 0.5675(3) 0.139(2) Uani 1 1 d . U . . .
F12 F 0.7443(3) 0.5770(4) 0.5388(4) 0.176(3) Uani 1 1 d . U . . .
F13 F 0.7529(2) 0.4919(3) 0.7097(3) 0.126(2) Uani 1 1 d . U . . .
F14 F 0.7711(3) 0.5819(3) 0.6724(3) 0.151(3) Uani 1 1 d . U . . .
F15 F 0.7052(2) 0.5376(4) 0.6432(4) 0.152(3) Uani 1 1 d . U . . .
F16 F 0.6488(3) 0.5381(4) 0.4782(4) 0.176(3) Uani 1 1 d . U . . .
F17 F 0.6003(5) 0.4985(5) 0.4066(4) 0.236(5) Uani 1 1 d . U . . .
F18 F 0.6691(5) 0.4632(5) 0.4202(5) 0.239(5) Uani 1 1 d . U . . .
F19 F 0.5828(3) 0.3358(3) 0.5035(4) 0.152(3) Uani 1 1 d . U . . .
F20 F 0.5442(3) 0.4037(5) 0.4455(5) 0.215(4) Uani 1 1 d . U . . .
F22 F 0.5572(3) 0.5112(5) 0.5158(7) 0.252(5) Uani 1 1 d . U . . .
F23 F 0.6162(3) 0.5063(4) 0.5850(4) 0.197(4) Uani 1 1 d . U . . .
F24 F 0.5659(4) 0.4278(5) 0.5781(5) 0.224(5) Uani 1 1 d . U . . .
F25 F 0.6296(4) 0.2288(5) 0.6924(6) 0.116(4) Uani 0.579(7) 1 d D U P A 1
F26 F 0.6349(5) 0.2726(7) 0.6020(5) 0.124(4) Uani 0.579(7) 1 d D U P A 1
F27 F 0.6908(6) 0.2198(6) 0.6424(7) 0.134(4) Uani 0.579(7) 1 d D U P A 1
F28 F 0.7114(6) 0.2542(7) 0.7695(6) 0.155(5) Uani 0.579(7) 1 d D U P A 1
F29 F 0.7620(4) 0.2902(6) 0.6808(6) 0.129(3) Uani 0.579(7) 1 d D U P A 1
F69 F 0.6381(6) 0.3265(8) 0.7791(7) 0.176(4) Uani 0.579(7) 1 d D U P A 1
F70 F 0.6660(9) 0.4190(10) 0.7450(11) 0.161(5) Uani 0.579(7) 1 d D U P A 1
F71 F 0.6009(5) 0.3436(9) 0.7066(8) 0.163(5) Uani 0.579(7) 1 d D U P A 1
F72 F 0.8203(3) 0.2339(4) 0.4773(6) 0.202(4) Uani 1 1 d . U . . .
F73 F 0.8278(3) 0.3285(4) 0.5129(6) 0.219(4) Uani 1 1 d . U . . .
F74 F 0.8057(4) 0.2564(6) 0.5691(6) 0.240(5) Uani 1 1 d . U . . .
F115 F 0.7406(6) 0.3509(8) 0.7635(7) 0.170(5) Uani 0.579(7) 1 d D U P A 1
F116 F 0.6071(4) 0.3630(4) 0.4168(4) 0.201(4) Uani 1 1 d . U . . .
O1 O 0.7455(2) 0.4464(3) 0.5786(3) 0.1010(19) Uani 1 1 d . . . . .
O2 O 0.7280(3) 0.3257(3) 0.5305(3) 0.120(2) Uani 1 1 d . . . . .
O3 O 0.6929(2) 0.3616(3) 0.6432(3) 0.1002(18) Uani 1 1 d . . . . .
O4 O 0.65539(18) 0.4121(3) 0.5285(3) 0.0875(10) Uani 1 1 d . U . . .
C03F C 0.8218(3) 0.4646(5) 0.6299(4) 0.088(2) Uani 1 1 d . U . . .
C39 C 0.7208(4) 0.2275(5) 0.4767(6) 0.109(3) Uani 1 1 d . U . . .
C40 C 0.7488(3) 0.2916(4) 0.4884(5) 0.099(2) Uani 1 1 d . U . . .
C41 C 0.7484(5) 0.3280(6) 0.4238(7) 0.128(3) Uani 1 1 d . U . . .
C42 C 0.7736(3) 0.4927(4) 0.6036(4) 0.0707(16) Uani 1 1 d . U . . .
C43 C 0.7828(4) 0.5412(5) 0.5502(5) 0.098(2) Uani 1 1 d . U . . .
C44 C 0.7501(4) 0.5271(5) 0.6580(5) 0.093(2) Uani 1 1 d . U . . .
C45 C 0.6167(3) 0.4388(5) 0.4980(5) 0.095(2) Uani 1 1 d . U . . .
C46 C 0.6328(5) 0.4818(6) 0.4453(7) 0.123(3) Uani 1 1 d . U . . .
C47 C 0.5882(5) 0.4712(7) 0.5456(7) 0.128(3) Uani 1 1 d . U . . .
C48 C 0.5863(4) 0.3838(6) 0.4669(6) 0.113(3) Uani 1 1 d . U . . .
C50 C 0.6576(5) 0.2620(7) 0.6582(6) 0.101(3) Uani 0.579(7) 1 d D U P A 1
C51 C 0.7284(6) 0.2967(7) 0.7282(7) 0.114(4) Uani 0.579(7) 1 d D U P A 1
C64 C 0.6447(6) 0.3617(8) 0.7270(7) 0.108(3) Uani 0.579(7) 1 d D U P A 1
C65 C 0.6820(3) 0.3238(4) 0.6888(4) 0.090(2) Uani 1 1 d D U . . .
C66 C 0.8018(5) 0.2761(6) 0.5162(8) 0.128(3) Uani 1 1 d . U . . .
Al2 Al 0.36309(7) 0.19259(10) 0.54988(10) 0.0628(5) Uani 1 1 d . . . . .
F75 F 0.2927(4) 0.1882(6) 0.3371(4) 0.122(3) Uani 0.644(7) 1 d D U P B 1
F76 F 0.3252(5) 0.1194(6) 0.3844(6) 0.142(4) Uani 0.644(7) 1 d D U P B 1
F77 F 0.2772(7) 0.1931(8) 0.4287(10) 0.131(5) Uani 0.644(7) 1 d D U P B 1
F78 F 0.4130(7) 0.1468(8) 0.3944(9) 0.179(5) Uani 0.644(7) 1 d D U P B 1
F79 F 0.4316(4) 0.2486(7) 0.3786(7) 0.149(4) Uani 0.644(7) 1 d D U P B 1
F80 F 0.3875(5) 0.1793(7) 0.3187(6) 0.146(4) Uani 0.644(7) 1 d D U P B 1
F81 F 0.3772(6) 0.3275(9) 0.4304(12) 0.158(6) Uani 0.644(7) 1 d D U P B 1
F82 F 0.3430(6) 0.3088(6) 0.3367(5) 0.160(4) Uani 0.644(7) 1 d D U P B 1
F83 F 0.2969(6) 0.3035(7) 0.4132(8) 0.167(5) Uani 0.644(7) 1 d D U P B 1
F84 F 0.3398(2) 0.3284(4) 0.6547(4) 0.168(3) Uani 1 1 d . U . . .
F85 F 0.3218(2) 0.3394(3) 0.5538(4) 0.143(2) Uani 1 1 d . U . . .
F86 F 0.2726(3) 0.3710(3) 0.6176(4) 0.172(3) Uani 1 1 d . U . . .
F87 F 0.2320(2) 0.2962(3) 0.5183(3) 0.131(2) Uani 1 1 d . U . . .
F88 F 0.19812(18) 0.2858(3) 0.6048(3) 0.124(2) Uani 1 1 d . U . . .
F89 F 0.21568(17) 0.2051(2) 0.5512(3) 0.1044(15) Uani 1 1 d . U . . .
F90 F 0.3190(3) 0.2158(5) 0.6999(3) 0.200(4) Uani 1 1 d . U . . .
F91 F 0.2477(3) 0.1862(4) 0.6737(4) 0.169(3) Uani 1 1 d . U . . .
F92 F 0.2600(3) 0.2836(5) 0.7074(3) 0.187(4) Uani 1 1 d . U . . .
F93 F 0.5336(2) 0.2138(5) 0.5905(5) 0.196(4) Uani 1 1 d . U . . .
F94 F 0.4753(3) 0.1670(4) 0.5386(4) 0.171(3) Uani 1 1 d . U . . .
F95 F 0.4905(3) 0.1437(4) 0.6380(4) 0.182(3) Uani 1 1 d . U . . .
F96 F 0.5079(3) 0.2529(5) 0.7063(4) 0.187(3) Uani 1 1 d . U . . .
F97 F 0.4384(3) 0.2100(4) 0.7147(3) 0.147(2) Uani 1 1 d . U . . .
F98 F 0.4419(3) 0.3094(4) 0.6999(4) 0.159(3) Uani 1 1 d . U . . .
F99 F 0.5040(3) 0.3344(4) 0.6072(5) 0.207(4) Uani 1 1 d . U . . .
F100 F 0.4726(3) 0.2912(5) 0.5163(4) 0.200(4) Uani 1 1 d . U . . .
F101 F 0.4296(3) 0.3476(4) 0.5808(5) 0.199(4) Uani 1 1 d . U . . .
F106 F 0.3590(8) 0.0044(9) 0.4723(10) 0.215(6) Uani 0.594(6) 1 d D U P C 1
F107 F 0.2916(5) 0.0578(9) 0.4993(9) 0.192(5) Uani 0.594(6) 1 d D U P C 1
F108 F 0.3094(7) -0.0365(8) 0.5445(9) 0.214(6) Uani 0.594(6) 1 d D U P C 1
F109 F 0.3382(9) 0.0004(10) 0.6647(11) 0.249(6) Uani 0.594(6) 1 d D U P C 1
F110 F 0.2857(6) 0.0644(9) 0.6084(12) 0.200(5) Uani 0.594(6) 1 d D U P C 1
F111 F 0.3576(8) 0.0956(9) 0.6750(8) 0.212(6) Uani 0.594(6) 1 d D U P C 1
F112 F 0.4297(8) 0.0379(11) 0.6380(11) 0.214(6) Uani 0.594(6) 1 d D U P C 1
F113 F 0.3978(7) -0.0459(8) 0.5898(12) 0.220(6) Uani 0.594(6) 1 d D U P C 1
F114 F 0.4355(7) 0.0313(10) 0.5304(11) 0.214(6) Uani 0.594(6) 1 d D U P C 1
O5 O 0.40844(19) 0.2268(3) 0.5971(3) 0.1008(18) Uani 1 1 d . . . . .
O6 O 0.3671(3) 0.1118(4) 0.5505(4) 0.132(2) Uani 1 1 d . U . . .
O7 O 0.3672(2) 0.2171(3) 0.4742(3) 0.1020(19) Uani 1 1 d . . . . .
O8 O 0.30922(17) 0.2166(2) 0.5758(2) 0.0783(13) Uani 1 1 d . . . . .
C02E C 0.2820(3) 0.2574(4) 0.6051(4) 0.0776(18) Uani 1 1 d . U . . .
C67 C 0.3559(3) 0.2242(5) 0.4127(4) 0.093(2) Uani 1 1 d D U . . .
C68 C 0.3990(6) 0.2043(8) 0.3733(6) 0.110(3) Uani 0.644(7) 1 d D U P B 1
C69 C 0.3417(6) 0.2948(9) 0.3978(6) 0.112(3) Uani 0.644(7) 1 d D U P B 1
C70 C 0.3122(6) 0.1797(8) 0.3929(6) 0.105(3) Uani 0.644(7) 1 d D U P B 1
C71 C 0.3052(4) 0.3256(5) 0.6082(5) 0.102(3) Uani 1 1 d . U . . .
C72 C 0.2314(3) 0.2610(4) 0.5700(4) 0.082(2) Uani 1 1 d . U . . .
C73 C 0.2767(4) 0.2352(6) 0.6731(5) 0.110(3) Uani 1 1 d . U . . .
C74 C 0.4895(4) 0.1914(7) 0.5929(7) 0.130(3) Uani 1 1 d . U . . .
C75 C 0.4610(4) 0.2532(6) 0.6834(6) 0.118(3) Uani 1 1 d . U . . .
C76 C 0.4542(3) 0.2441(5) 0.6118(5) 0.105(2) Uani 1 1 d . U . . .
C77 C 0.4652(5) 0.3063(7) 0.5820(7) 0.136(4) Uani 1 1 d . U . . .
C78 C 0.3596(5) 0.0501(6) 0.5697(6) 0.135(2) Uani 1 1 d D U . . .
C80 C 0.3275(7) 0.0145(9) 0.5149(9) 0.151(4) Uani 0.594(6) 1 d D U P C 1
C81 C 0.3312(7) 0.0572(10) 0.6326(9) 0.155(5) Uani 0.594(6) 1 d D U P C 1
C82 C 0.4109(7) 0.0160(10) 0.5821(10) 0.150(5) Uani 0.594(6) 1 d D U P C 1
Al3 Al 0.01746(6) 0.31863(7) 0.83859(7) 0.0425(4) Uani 1 1 d . . . . .
F30 F -0.1085(4) 0.3377(5) 0.8192(5) 0.233(5) Uani 1 1 d . U . . .
F31 F -0.1491(3) 0.2910(7) 0.7469(7) 0.268(6) Uani 1 1 d . U . . .
F32 F -0.1227(3) 0.2353(5) 0.8330(4) 0.182(3) Uani 1 1 d . U . . .
F33 F -0.0792(3) 0.3652(4) 0.7110(4) 0.186(3) Uani 1 1 d . U . . .
F34 F -0.0207(3) 0.3044(4) 0.6834(3) 0.158(3) Uani 1 1 d . U . . .
F35 F -0.0905(3) 0.2767(4) 0.6522(3) 0.187(4) Uani 1 1 d . U . . .
F36 F -0.0078(3) 0.5596(3) 0.8042(4) 0.169(3) Uani 1 1 d . U . . .
F37 F -0.0350(2) 0.4878(3) 0.7342(3) 0.126(2) Uani 1 1 d . U . . .
F38 F -0.0511(2) 0.4832(4) 0.8295(3) 0.159(3) Uani 1 1 d . U . . .
F39 F 0.1602(4) 0.2210(5) 0.7318(5) 0.149(3) Uani 0.788(5) 1 d . U P D 1
F40 F 0.1651(3) 0.3178(3) 0.7718(4) 0.107(2) Uani 0.788(5) 1 d . U P D 1
F41 F 0.1037(4) 0.2903(5) 0.7017(4) 0.123(3) Uani 0.788(5) 1 d . U P D 1
F42 F 0.1129(3) 0.1351(3) 0.8003(4) 0.103(2) Uani 0.788(5) 1 d . U P D 1
F43 F 0.0679(4) 0.1782(4) 0.7317(4) 0.129(3) Uani 0.788(5) 1 d . U P D 1
F44 F 0.0478(2) 0.1711(3) 0.8297(3) 0.0867(17) Uani 0.788(5) 1 d . U P D 1
F45 F 0.1467(3) 0.3028(3) 0.8909(3) 0.123(3) Uani 0.788(5) 1 d . U P D 1
F46 F 0.1809(3) 0.2195(5) 0.8564(5) 0.150(3) Uani 0.788(5) 1 d . U P D 1
F47 F 0.1216(3) 0.2104(3) 0.9111(3) 0.109(2) Uani 0.788(5) 1 d . U P D 1
F48 F -0.0729(3) 0.2610(6) 0.9485(5) 0.137(3) Uani 0.669(6) 1 d . U P E 1
F49 F -0.0358(5) 0.2252(5) 1.0318(5) 0.132(3) Uani 0.669(6) 1 d . U P E 1
F50 F -0.0095(5) 0.1972(7) 0.9403(7) 0.115(4) Uani 0.669(6) 1 d . U P E 1
F51 F -0.0587(3) 0.1603(3) 0.7974(3) 0.145(2) Uani 1 1 d . U . . .
F52 F -0.1145(3) 0.1770(4) 0.7232(4) 0.181(3) Uani 1 1 d . U . . .
F53 F -0.0368(3) 0.1837(4) 0.7039(4) 0.188(3) Uani 1 1 d . U . . .
F54 F -0.0457(5) 0.3507(6) 1.0463(5) 0.154(4) Uani 0.669(6) 1 d . U P E 1
F55 F -0.0485(4) 0.3852(5) 0.9437(6) 0.152(4) Uani 0.669(6) 1 d . U P E 1
F56 F 0.0222(2) 0.4912(3) 0.9160(3) 0.127(2) Uani 1 1 d . U . . .
F57 F 0.08435(19) 0.4381(3) 0.8973(3) 0.1208(19) Uani 1 1 d . U . . .
F58 F 0.0780(3) 0.5329(3) 0.8657(4) 0.160(3) Uani 1 1 d . U . . .
F59 F 0.0646(3) 0.5197(4) 0.7363(4) 0.183(3) Uani 1 1 d . U . . .
F60 F 0.10560(18) 0.4426(4) 0.7786(3) 0.147(3) Uani 1 1 d . U . . .
F61 F 0.0477(2) 0.4284(4) 0.7087(2) 0.131(2) Uani 1 1 d . U . . .
F65 F 0.0391(5) 0.3002(6) 1.0830(4) 0.150(4) Uani 0.669(6) 1 d . U P E 1
F66 F 0.0858(5) 0.3333(7) 1.0084(9) 0.150(5) Uani 0.669(6) 1 d . U P E 1
F67 F 0.0626(4) 0.2265(6) 1.0177(5) 0.137(3) Uani 0.669(6) 1 d . U P E 1
F68 F 0.0135(6) 0.4069(5) 1.0138(6) 0.144(4) Uani 0.669(6) 1 d . U P E 1
O00G O -0.03054(18) 0.2786(2) 0.8033(2) 0.0802(14) Uani 1 1 d . . . . .
O9 O 0.0143(2) 0.3960(2) 0.8158(2) 0.0798(14) Uani 1 1 d . . . . .
O10 O 0.06949(19) 0.2884(3) 0.8153(3) 0.0957(18) Uani 1 1 d . . . . .
O12 O 0.0184(2) 0.3133(3) 0.9183(2) 0.0903(17) Uani 1 1 d . . . . .
C01Q C 0.0272(2) 0.4571(3) 0.8108(3) 0.0634(15) Uani 1 1 d . U . . .
C02O C 0.0535(3) 0.4816(4) 0.8744(4) 0.084(2) Uani 1 1 d . U . . .
C03Z C 0.0614(3) 0.4644(5) 0.7578(5) 0.095(2) Uani 1 1 d . U . . .
C036 C -0.0182(3) 0.4972(4) 0.7949(5) 0.092(2) Uani 1 1 d . U . . .
C52 C 0.1043(2) 0.2494(3) 0.8054(3) 0.0603(14) Uani 1 1 d D U . . .
C53 C 0.1307(4) 0.2732(6) 0.7498(6) 0.091(3) Uani 0.788(5) 1 d . U P D 1
C54 C 0.1398(4) 0.2470(5) 0.8688(5) 0.077(2) Uani 0.788(5) 1 d . U P D 1
C55 C 0.0841(4) 0.1808(5) 0.7937(5) 0.076(2) Uani 0.788(5) 1 d . U P D 1
C56 C -0.0677(2) 0.2658(3) 0.7612(3) 0.0683(16) Uani 1 1 d . U . . .
C57 C -0.0647(4) 0.3034(6) 0.6984(5) 0.109(3) Uani 1 1 d . U . . .
C58 C -0.0696(4) 0.1916(5) 0.7474(6) 0.106(3) Uani 1 1 d . U . . .
C59 C -0.1151(5) 0.2812(7) 0.7917(7) 0.126(3) Uani 1 1 d . U . . .
C60 C 0.0051(3) 0.3037(4) 0.9759(3) 0.0804(18) Uani 1 1 d . U . . .
C61 C -0.0179(7) 0.3695(9) 0.9993(7) 0.106(3) Uani 0.669(6) 1 d . U P E 1
C62 C -0.0320(7) 0.2464(7) 0.9752(7) 0.094(3) Uani 0.669(6) 1 d . U P E 1
C63 C 0.0511(7) 0.2837(8) 1.0217(7) 0.101(3) Uani 0.669(6) 1 d . U P E 1
F49A F -0.0026(8) 0.2170(10) 1.0443(9) 0.115(5) Uani 0.331(6) 1 d D U P E 2
F50A F 0.0489(9) 0.2200(13) 0.9838(12) 0.167(7) Uani 0.331(6) 1 d D U P E 2
F54A F -0.0672(10) 0.3329(13) 1.0280(10) 0.160(5) Uani 0.331(6) 1 d D U P E 2
F65A F 0.0203(11) 0.3349(13) 1.0797(11) 0.148(6) Uani 0.331(6) 1 d D U P E 2
F67A F 0.0803(13) 0.3132(18) 1.0232(18) 0.142(6) Uani 0.331(6) 1 d D U P E 2
F68A F -0.0536(10) 0.3913(10) 0.9817(13) 0.161(5) Uani 0.331(6) 1 d D U P E 2
C61A C -0.0397(10) 0.3355(12) 0.9850(11) 0.096(4) Uani 0.331(6) 1 d D U P E 2
C62A C 0.0054(8) 0.2375(13) 0.9910(9) 0.092(4) Uani 0.331(6) 1 d D U P E 2
C63A C 0.0398(11) 0.3418(12) 1.0273(11) 0.092(4) Uani 0.331(6) 1 d D U P E 2
F48A F -0.0212(9) 0.2065(17) 0.9498(13) 0.122(6) Uani 0.331(6) 1 d D U P E 2
F55A F -0.0789(9) 0.3247(13) 0.9521(10) 0.163(5) Uani 0.331(6) 1 d D U P E 2
F66A F 0.0437(9) 0.4013(12) 1.0245(12) 0.125(6) Uani 0.331(6) 1 d D U P E 2
F21 F 0.4397(10) 0.0221(15) 0.5822(17) 0.206(7) Uani 0.406(6) 1 d D U P C 2
F1A F 0.3878(11) -0.0537(11) 0.5267(15) 0.213(7) Uani 0.406(6) 1 d D U P C 2
F1B F 0.3020(11) -0.0205(15) 0.6024(16) 0.231(7) Uani 0.406(6) 1 d D U P C 2
F1C F 0.2776(9) 0.0717(14) 0.5503(19) 0.209(7) Uani 0.406(6) 1 d D U P C 2
F1D F 0.3042(12) 0.0769(14) 0.6530(15) 0.215(7) Uani 0.406(6) 1 d D U P C 2
F1E F 0.3861(11) -0.0179(13) 0.6433(14) 0.208(6) Uani 0.406(6) 1 d D U P C 2
F1F F 0.4058(13) 0.0743(15) 0.6557(14) 0.222(8) Uani 0.406(6) 1 d D U P C 2
C80A C 0.3981(10) 0.0189(12) 0.5274(12) 0.150(4) Uani 0.406(6) 1 d D U P C 2
C81A C 0.3113(8) 0.0152(13) 0.5411(12) 0.148(5) Uani 0.406(6) 1 d D U P C 2
C82A C 0.3552(10) 0.0452(14) 0.6448(10) 0.156(5) Uani 0.406(6) 1 d D U P C 2
F1G F 0.3966(13) 0.0290(16) 0.4557(14) 0.246(8) Uani 0.406(6) 1 d D U P C 2
F1H F 0.3140(11) 0.0050(14) 0.4682(13) 0.214(6) Uani 0.406(6) 1 d D U P C 2
F40A F 0.1749(12) 0.2725(16) 0.8557(16) 0.125(7) Uani 0.212(5) 1 d D U P D 2
F41A F 0.1331(8) 0.3502(10) 0.7785(12) 0.093(5) Uani 0.212(5) 1 d D U P D 2
F43A F 0.0798(9) 0.3090(11) 0.7121(11) 0.085(6) Uani 0.212(5) 1 d D U P D 2
F44A F 0.0569(14) 0.2054(17) 0.7094(19) 0.138(9) Uani 0.212(5) 1 d D U P D 2
F46A F 0.1167(12) 0.1813(14) 0.8766(15) 0.120(6) Uani 0.212(5) 1 d D U P D 2
F47A F 0.0744(9) 0.1435(11) 0.8209(13) 0.090(5) Uani 0.212(5) 1 d D U P D 2
C53A C 0.1496(10) 0.2864(12) 0.7955(12) 0.084(4) Uani 0.212(5) 1 d D U P D 2
C54A C 0.1144(11) 0.1797(13) 0.8081(16) 0.078(4) Uani 0.212(5) 1 d D U P D 2
C55A C 0.0941(10) 0.2472(11) 0.7342(13) 0.079(4) Uani 0.212(5) 1 d D U P D 2
F62 F 0.1269(12) 0.2230(17) 0.6937(15) 0.133(6) Uani 0.212(5) 1 d D U P D 2
F63 F 0.1486(9) 0.1590(11) 0.7850(12) 0.102(5) Uani 0.212(5) 1 d . U P D 2
F64 F 0.1560(12) 0.2806(18) 0.7288(13) 0.116(5) Uani 0.212(5) 1 d D U P D 2
F25A F 0.7337(7) 0.2433(11) 0.7480(10) 0.134(5) Uani 0.421(7) 1 d D U P A 2
F26A F 0.7195(8) 0.2264(10) 0.6614(11) 0.138(5) Uani 0.421(7) 1 d D U P A 2
F27A F 0.7615(7) 0.3021(11) 0.7274(11) 0.157(5) Uani 0.421(7) 1 d D U P A 2
F28A F 0.6742(9) 0.3364(10) 0.7973(9) 0.164(5) Uani 0.421(7) 1 d D U P A 2
F29A F 0.7211(8) 0.3817(11) 0.7806(10) 0.161(5) Uani 0.421(7) 1 d D U P A 2
F69A F 0.6341(9) 0.2517(11) 0.7278(11) 0.160(6) Uani 0.421(7) 1 d D U P A 2
F70A F 0.6023(7) 0.3476(12) 0.6697(10) 0.145(5) Uani 0.421(7) 1 d D U P A 2
F71A F 0.6222(8) 0.2740(12) 0.6345(11) 0.155(5) Uani 0.421(7) 1 d D U P A 2
F102 F 0.6523(12) 0.4185(14) 0.7229(16) 0.170(8) Uani 0.421(7) 1 d D U P A 2
C50A C 0.7239(9) 0.2750(12) 0.6970(10) 0.103(4) Uani 0.421(7) 1 d D U P A 2
C51A C 0.6804(8) 0.3739(13) 0.7501(11) 0.107(4) Uani 0.421(7) 1 d D U P A 2
C64A C 0.6317(9) 0.3006(10) 0.6890(10) 0.105(4) Uani 0.421(7) 1 d D U P A 2
F75A F 0.2888(9) 0.2342(13) 0.3401(13) 0.156(6) Uani 0.356(7) 1 d . U P B 2
F76A F 0.2840(11) 0.1701(13) 0.4367(15) 0.102(6) Uani 0.356(7) 1 d . U P B 2
F77A F 0.2861(11) 0.2715(16) 0.4044(16) 0.157(6) Uani 0.356(7) 1 d . U P B 2
F80A F 0.3751(11) 0.2085(14) 0.3106(14) 0.153(6) Uani 0.356(7) 1 d . U P B 2
F82A F 0.3742(10) 0.2855(13) 0.3306(12) 0.164(5) Uani 0.356(7) 1 d . U P B 2
F83A F 0.3615(13) 0.3404(18) 0.423(2) 0.143(6) Uani 0.356(7) 1 d . U P B 2
C69A C 0.3808(13) 0.2913(17) 0.3952(14) 0.106(4) Uani 0.356(7) 1 d . U P B 2
C70A C 0.3073(12) 0.2248(18) 0.3923(14) 0.101(4) Uani 0.356(7) 1 d . U P B 2
F79A F 0.4310(11) 0.1643(16) 0.4131(16) 0.174(7) Uani 0.356(7) 1 d . U P B 2
F81A F 0.4238(11) 0.2847(14) 0.3928(14) 0.165(6) Uani 0.356(7) 1 d . U P B 2
C68A C 0.3775(13) 0.1672(19) 0.3724(15) 0.110(4) Uani 0.356(7) 1 d . U P B 2
F78A F 0.3621(12) 0.1138(13) 0.3883(13) 0.169(7) Uani 0.356(7) 1 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
S1 C6 1.715(7) . ?
S1 C7 1.725(6) . ?
S2 C5 1.710(6) . ?
S2 C8 1.724(6) . ?
S3 C18 1.724(7) . ?
S3 C21 1.712(8) . ?
S4 C19 1.726(7) . ?
S4 C22 1.707(8) . ?
S5 C31 1.716(6) . ?
S5 C33 1.714(7) . ?
S6 C30 1.714(6) . ?
S6 C34 1.723(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.377(11) . ?
C1 C3 1.361(10) . ?
C2 H2 0.9500 . ?
C2 C4 1.371(10) . ?
C3 H3 0.9500 . ?
C3 C5 1.417(9) . ?
C4 H4 0.9500 . ?
C4 C6 1.387(9) . ?
C5 C6 1.398(9) . ?
C7 C8 1.399(8) . ?
C7 C12 1.394(8) . ?
C8 C9 1.406(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.360(8) . ?
C10 C11 1.419(8) . ?
C10 C14 1.529(8) . ?
C11 C12 1.377(8) . ?
C11 C13 1.516(8) . ?
C12 H12 0.9500 . ?
C13 H13 1.0000 . ?
C13 C16 1.522(8) . ?
C13 C27 1.513(8) . ?
C14 H14 1.0000 . ?
C14 C15 1.517(8) . ?
C14 C28 1.512(8) . ?
C15 C16 1.420(8) . ?
C15 C20 1.364(8) . ?
C16 C17 1.362(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.416(9) . ?
C18 C19 1.400(9) . ?
C19 C20 1.405(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.410(11) . ?
C21 C26 1.402(10) . ?
C22 C23 1.395(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.353(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.365(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.437(8) . ?
C27 C32 1.356(8) . ?
C28 C29 1.361(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.409(8) . ?
C30 C31 1.419(8) . ?
C31 C32 1.407(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(9) . ?
C33 C38 1.399(9) . ?
C34 C35 1.404(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.358(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.400(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.356(10) . ?
C38 H38 0.9500 . ?
Al1 O1 1.687(5) . ?
Al1 O2 1.688(6) . ?
Al1 O3 1.692(5) . ?
Al1 O4 1.661(5) . ?
F1 C39 1.317(11) . ?
F2 C39 1.349(13) . ?
F3 C39 1.262(11) . ?
F4 C41 1.299(15) . ?
F5 C41 1.341(12) . ?
F6 C41 1.299(12) . ?
F7 C03F 1.307(10) . ?
F8 C03F 1.303(10) . ?
F9 C03F 1.313(10) . ?
F10 C43 1.284(11) . ?
F11 C43 1.318(10) . ?
F12 C43 1.314(11) . ?
F13 C44 1.317(10) . ?
F14 C44 1.312(10) . ?
F15 C44 1.280(10) . ?
F16 C46 1.420(14) . ?
F17 C46 1.217(13) . ?
F18 C46 1.247(14) . ?
F19 C48 1.278(12) . ?
F20 C48 1.288(12) . ?
F22 C47 1.324(15) . ?
F23 C47 1.313(13) . ?
F24 C47 1.329(14) . ?
F25 C50 1.309(12) . ?
F26 C50 1.317(13) . ?
F27 C50 1.345(13) . ?
F28 C51 1.364(13) . ?
F29 C51 1.439(13) . ?
F69 C64 1.353(13) . ?
F70 C64 1.378(15) . ?
F71 C64 1.315(14) . ?
F72 C66 1.342(14) . ?
F73 C66 1.320(12) . ?
F74 C66 1.191(16) . ?
F115 C51 1.384(14) . ?
F116 C48 1.328(14) . ?
O1 C42 1.327(8) . ?
O2 C40 1.319(9) . ?
O3 C65 1.305(8) . ?
O4 C45 1.329(9) . ?
C03F C42 1.526(11) . ?
C39 C40 1.562(12) . ?
C40 C41 1.566(16) . ?
C40 C66 1.572(17) . ?
C42 C43 1.559(11) . ?
C42 C44 1.555(12) . ?
C45 C46 1.535(15) . ?
C45 C47 1.501(15) . ?
C45 C48 1.542(14) . ?
C50 C65 1.575(15) . ?
C51 C65 1.581(17) . ?
C64 C65 1.587(16) . ?
C65 C50A 1.55(3) . ?
C65 C51A 1.67(3) . ?
C65 C64A 1.49(2) . ?
Al2 O5 1.699(5) . ?
Al2 O6 1.695(8) . ?
Al2 O7 1.698(6) . ?
Al2 O8 1.720(5) . ?
F75 C70 1.268(12) . ?
F76 C70 1.331(13) . ?
F77 C70 1.320(14) . ?
F78 C68 1.329(14) . ?
F79 C68 1.295(13) . ?
F80 C68 1.284(13) . ?
F81 C69 1.342(14) . ?
F82 C69 1.331(12) . ?
F83 C69 1.329(13) . ?
F84 C71 1.317(11) . ?
F85 C71 1.313(11) . ?
F86 C71 1.342(11) . ?
F87 C72 1.322(10) . ?
F88 C72 1.342(9) . ?
F89 C72 1.300(9) . ?
F90 C73 1.324(12) . ?
F91 C73 1.308(13) . ?
F92 C73 1.355(13) . ?
F93 C74 1.324(12) . ?
F94 C74 1.288(13) . ?
F95 C74 1.382(15) . ?
F96 C75 1.352(11) . ?
F97 C75 1.315(12) . ?
F98 C75 1.351(13) . ?
F99 C77 1.302(13) . ?
F100 C77 1.459(15) . ?
F101 C77 1.314(15) . ?
F106 C80 1.330(14) . ?
F107 C80 1.370(14) . ?
F108 C80 1.358(14) . ?
F109 C81 1.375(14) . ?
F110 C81 1.333(14) . ?
F111 C81 1.370(14) . ?
F112 C82 1.331(15) . ?
F113 C82 1.361(14) . ?
F114 C82 1.383(14) . ?
O5 C76 1.336(9) . ?
O6 C78 1.376(13) . ?
O7 C67 1.320(9) . ?
O8 C02E 1.333(8) . ?
C02E C71 1.565(13) . ?
C02E C72 1.535(11) . ?
C02E C73 1.535(13) . ?
C67 C68 1.580(17) . ?
C67 C69 1.56(2) . ?
C67 C70 1.561(19) . ?
C67 C69A 1.62(3) . ?
C67 C70A 1.38(3) . ?
C67 C68A 1.61(4) . ?
C74 C76 1.554(16) . ?
C75 C76 1.524(15) . ?
C76 C77 1.491(16) . ?
C78 C80 1.588(16) . ?
C78 C81 1.618(17) . ?
C78 C82 1.600(17) . ?
C78 C80A 1.601(18) . ?
C78 C81A 1.603(18) . ?
C78 C82A 1.611(18) . ?
Al3 O00G 1.694(5) . ?
Al3 O9 1.691(4) . ?
Al3 O10 1.696(5) . ?
Al3 O12 1.692(4) . ?
F30 C59 1.324(15) . ?
F31 C59 1.296(14) . ?
F32 C59 1.331(14) . ?
F33 C57 1.389(13) . ?
F34 C57 1.295(12) . ?
F35 C57 1.289(11) . ?
F36 C036 1.347(10) . ?
F37 C036 1.343(11) . ?
F38 C036 1.261(10) . ?
F39 C53 1.440(15) . ?
F40 C53 1.389(13) . ?
F41 C53 1.263(14) . ?
F42 C55 1.247(11) . ?
F43 C55 1.351(13) . ?
F44 C55 1.337(12) . ?
F45 C54 1.267(12) . ?
F46 C54 1.330(12) . ?
F47 C54 1.315(12) . ?
F48 C62 1.262(18) . ?
F49 C62 1.292(15) . ?
F50 C62 1.445(19) . ?
F51 C58 1.259(11) . ?
F52 C58 1.346(12) . ?
F53 C58 1.367(12) . ?
F54 C61 1.373(17) . ?
F55 C61 1.43(2) . ?
F56 C02O 1.308(10) . ?
F57 C02O 1.315(9) . ?
F58 C02O 1.296(9) . ?
F59 C03Z 1.250(10) . ?
F60 C03Z 1.349(10) . ?
F61 C03Z 1.313(11) . ?
F65 C63 1.415(18) . ?
F66 C63 1.46(2) . ?
F67 C63 1.245(18) . ?
F68 C61 1.19(2) . ?
O00G C56 1.332(8) . ?
O9 C01Q 1.335(7) . ?
O10 C52 1.300(7) . ?
O12 C60 1.322(8) . ?
C01Q C02O 1.562(11) . ?
C01Q C03Z 1.545(11) . ?
C01Q C036 1.532(10) . ?
C52 C53 1.528(14) . ?
C52 C54 1.596(12) . ?
C52 C55 1.554(12) . ?
C52 C53A 1.51(3) . ?
C52 C54A 1.49(3) . ?
C52 C55A 1.51(3) . ?
C56 C57 1.557(13) . ?
C56 C58 1.580(12) . ?
C56 C59 1.554(14) . ?
C60 C61 1.618(19) . ?
C60 C62 1.582(17) . ?
C60 C63 1.594(19) . ?
C60 C61A 1.44(3) . ?
C60 C62A 1.42(3) . ?
C60 C63A 1.60(3) . ?
F49A C62A 1.247(17) . ?
F50A C62A 1.289(18) . ?
F54A F68A 1.64(2) . ?
F54A C61A 1.244(18) . ?
F54A F55A 1.62(2) . ?
F65A C63A 1.288(17) . ?
F67A C63A 1.286(19) . ?
F68A C61A 1.230(18) . ?
F68A F55A 1.66(2) . ?
C61A F55A 1.261(18) . ?
C62A F48A 1.272(18) . ?
C63A F66A 1.254(18) . ?
F21 C80A 1.567(18) . ?
F1A C80A 1.546(17) . ?
F1B C81A 1.542(17) . ?
F1C C81A 1.534(18) . ?
F1D C82A 1.592(17) . ?
F1E C82A 1.580(17) . ?
F1F C82A 1.535(18) . ?
C80A F1G 1.531(17) . ?
C81A F1H 1.569(17) . ?
F40A C53A 1.431(18) . ?
F41A C53A 1.447(19) . ?
F43A C55A 1.422(19) . ?
F44A C55A 1.421(19) . ?
F46A C54A 1.45(2) . ?
F47A C54A 1.40(2) . ?
C53A F64 1.448(19) . ?
C54A F63 1.19(3) . ?
C55A F62 1.403(19) . ?
F25A F27A 1.54(3) . ?
F25A C50A 1.276(16) . ?
F26A C50A 1.266(16) . ?
F27A C50A 1.310(16) . ?
F28A F29A 1.68(3) . ?
F28A C51A 1.296(15) . ?
F29A C51A 1.263(16) . ?
F69A C64A 1.311(15) . ?
F70A C64A 1.321(16) . ?
F71A C64A 1.289(16) . ?
F102 C51A 1.318(17) . ?
F75A F77A 1.58(4) . ?
F75A C70A 1.19(3) . ?
F76A C70A 1.65(4) . ?
F77A C70A 1.18(4) . ?
F80A F82A 1.67(4) . ?
F80A C68A 1.56(4) . ?
F82A C69A 1.37(4) . ?
F83A C69A 1.32(5) . ?
C69A F81A 1.21(4) . ?
F79A C68A 1.66(4) . ?
C68A F78A 1.25(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
C6 S1 C7 107.5(3) . . ?
C5 S2 C8 107.1(3) . . ?
C21 S3 C18 107.4(4) . . ?
C22 S4 C19 107.7(4) . . ?
C33 S5 C31 107.4(3) . . ?
C30 S6 C34 107.3(3) . . ?
C2 C1 H1 119.4 . . ?
C3 C1 H1 119.4 . . ?
C3 C1 C2 121.2(7) . . ?
C1 C2 H2 119.9 . . ?
C4 C2 C1 120.1(7) . . ?
C4 C2 H2 119.9 . . ?
C1 C3 H3 120.3 . . ?
C1 C3 C5 119.5(7) . . ?
C5 C3 H3 120.3 . . ?
C2 C4 H4 119.7 . . ?
C2 C4 C6 120.6(7) . . ?
C6 C4 H4 119.7 . . ?
C3 C5 S2 114.5(5) . . ?
C6 C5 S2 126.4(5) . . ?
C6 C5 C3 119.1(6) . . ?
C4 C6 S1 114.7(6) . . ?
C4 C6 C5 119.5(6) . . ?
C5 C6 S1 125.8(5) . . ?
C8 C7 S1 125.4(5) . . ?
C12 C7 S1 114.4(5) . . ?
C12 C7 C8 120.3(5) . . ?
C7 C8 S2 126.2(5) . . ?
C7 C8 C9 119.9(6) . . ?
C9 C8 S2 113.9(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 C14 126.7(5) . . ?
C11 C10 C14 112.7(5) . . ?
C10 C11 C13 113.3(5) . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 C13 126.6(5) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.5(5) . . ?
C11 C12 H12 120.2 . . ?
C11 C13 H13 112.9 . . ?
C11 C13 C16 106.0(5) . . ?
C16 C13 H13 112.9 . . ?
C27 C13 C11 105.2(5) . . ?
C27 C13 H13 112.9 . . ?
C27 C13 C16 106.2(5) . . ?
C10 C14 H14 112.9 . . ?
C15 C14 C10 105.9(5) . . ?
C15 C14 H14 112.9 . . ?
C28 C14 C10 105.1(5) . . ?
C28 C14 H14 112.9 . . ?
C28 C14 C15 106.4(5) . . ?
C16 C15 C14 113.4(5) . . ?
C20 C15 C14 126.2(5) . . ?
C20 C15 C16 120.4(6) . . ?
C15 C16 C13 112.7(5) . . ?
C17 C16 C13 126.4(6) . . ?
C17 C16 C15 120.9(6) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(6) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 S3 114.2(5) . . ?
C19 C18 S3 126.1(5) . . ?
C19 C18 C17 119.8(6) . . ?
C18 C19 S4 125.9(5) . . ?
C18 C19 C20 120.2(6) . . ?
C20 C19 S4 113.9(5) . . ?
C15 C20 C19 119.5(6) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 S3 126.1(6) . . ?
C26 C21 S3 114.6(7) . . ?
C26 C21 C22 119.3(8) . . ?
C21 C22 S4 126.1(6) . . ?
C23 C22 S4 114.8(7) . . ?
C23 C22 C21 119.1(8) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(10) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(9) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 121.9(9) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.6(9) . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C13 113.1(5) . . ?
C32 C27 C13 127.2(5) . . ?
C32 C27 C28 119.8(5) . . ?
C27 C28 C14 112.5(5) . . ?
C29 C28 C14 126.8(5) . . ?
C29 C28 C27 120.7(5) . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(5) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 S6 114.6(4) . . ?
C29 C30 C31 119.5(5) . . ?
C31 C30 S6 125.9(5) . . ?
C30 C31 S5 125.9(5) . . ?
C32 C31 S5 114.6(4) . . ?
C32 C31 C30 119.5(5) . . ?
C27 C32 C31 120.6(5) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 S5 126.2(5) . . ?
C38 C33 S5 114.7(5) . . ?
C38 C33 C34 119.0(6) . . ?
C33 C34 S6 126.1(5) . . ?
C33 C34 C35 118.9(6) . . ?
C35 C34 S6 115.0(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.0(7) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.9(7) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(7) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 121.0(7) . . ?
C37 C38 H38 119.5 . . ?
O1 Al1 O2 109.3(3) . . ?
O1 Al1 O3 108.7(3) . . ?
O2 Al1 O3 109.8(3) . . ?
O4 Al1 O1 109.4(3) . . ?
O4 Al1 O2 108.2(4) . . ?
O4 Al1 O3 111.4(3) . . ?
C42 O1 Al1 162.0(6) . . ?
C40 O2 Al1 163.5(6) . . ?
C65 O3 Al1 160.2(6) . . ?
C45 O4 Al1 173.8(6) . . ?
F7 C03F F9 105.6(8) . . ?
F7 C03F C42 111.5(7) . . ?
F8 C03F F7 106.3(8) . . ?
F8 C03F F9 107.3(8) . . ?
F8 C03F C42 112.1(8) . . ?
F9 C03F C42 113.5(8) . . ?
F1 C39 F2 105.2(9) . . ?
F1 C39 C40 110.8(8) . . ?
F2 C39 C40 109.0(10) . . ?
F3 C39 F1 115.2(12) . . ?
F3 C39 F2 104.8(9) . . ?
F3 C39 C40 111.3(9) . . ?
O2 C40 C39 109.1(7) . . ?
O2 C40 C41 111.1(8) . . ?
O2 C40 C66 108.3(10) . . ?
C39 C40 C41 108.4(9) . . ?
C39 C40 C66 108.8(8) . . ?
C41 C40 C66 111.1(9) . . ?
F4 C41 F5 109.0(12) . . ?
F4 C41 C40 108.2(10) . . ?
F5 C41 C40 107.1(11) . . ?
F6 C41 F4 112.3(14) . . ?
F6 C41 F5 108.5(10) . . ?
F6 C41 C40 111.6(11) . . ?
O1 C42 C03F 109.5(7) . . ?
O1 C42 C43 108.5(7) . . ?
O1 C42 C44 111.1(7) . . ?
C03F C42 C43 108.7(7) . . ?
C03F C42 C44 108.9(7) . . ?
C44 C42 C43 110.2(7) . . ?
F10 C43 F11 107.1(9) . . ?
F10 C43 F12 111.5(10) . . ?
F10 C43 C42 111.1(8) . . ?
F11 C43 C42 111.8(8) . . ?
F12 C43 F11 106.6(9) . . ?
F12 C43 C42 108.7(8) . . ?
F13 C44 C42 111.1(8) . . ?
F14 C44 F13 107.8(8) . . ?
F14 C44 C42 111.6(8) . . ?
F15 C44 F13 106.5(9) . . ?
F15 C44 F14 108.3(9) . . ?
F15 C44 C42 111.4(8) . . ?
O4 C45 C46 108.7(8) . . ?
O4 C45 C47 108.5(9) . . ?
O4 C45 C48 106.6(8) . . ?
C46 C45 C48 108.3(9) . . ?
C47 C45 C46 115.5(10) . . ?
C47 C45 C48 108.8(9) . . ?
F16 C46 C45 103.2(11) . . ?
F17 C46 F16 105.9(11) . . ?
F17 C46 F18 112.7(15) . . ?
F17 C46 C45 114.1(12) . . ?
F18 C46 F16 103.8(11) . . ?
F18 C46 C45 115.5(11) . . ?
F22 C47 F24 111.3(12) . . ?
F22 C47 C45 109.1(12) . . ?
F23 C47 F22 105.9(13) . . ?
F23 C47 F24 109.4(12) . . ?
F23 C47 C45 111.2(10) . . ?
F24 C47 C45 109.8(11) . . ?
F19 C48 F20 110.6(11) . . ?
F19 C48 F116 106.8(11) . . ?
F19 C48 C45 113.3(9) . . ?
F20 C48 F116 106.0(11) . . ?
F20 C48 C45 110.9(10) . . ?
F116 C48 C45 108.9(10) . . ?
F25 C50 F26 109.2(12) . . ?
F25 C50 F27 104.3(14) . . ?
F25 C50 C65 117.7(12) . . ?
F26 C50 F27 99.9(15) . . ?
F26 C50 C65 112.8(11) . . ?
F27 C50 C65 111.1(11) . . ?
F28 C51 F29 132.3(16) . . ?
F28 C51 F115 105.7(14) . . ?
F28 C51 C65 104.9(11) . . ?
F29 C51 C65 102.6(11) . . ?
F115 C51 F29 108.2(14) . . ?
F115 C51 C65 98.0(12) . . ?
F69 C64 F70 109.6(17) . . ?
F69 C64 C65 106.9(12) . . ?
F70 C64 C65 107.0(15) . . ?
F71 C64 F69 85.4(14) . . ?
F71 C64 F70 135(2) . . ?
F71 C64 C65 108.6(13) . . ?
O3 C65 C50 108.4(8) . . ?
O3 C65 C51 111.9(8) . . ?
O3 C65 C64 106.4(8) . . ?
O3 C65 C50A 105.0(11) . . ?
O3 C65 C51A 102.6(9) . . ?
O3 C65 C64A 119.0(10) . . ?
C50 C65 C51 103.0(9) . . ?
C50 C65 C64 110.0(9) . . ?
C51 C65 C64 116.8(10) . . ?
C50A C65 C51A 113.5(12) . . ?
C64A C65 C50A 119.1(12) . . ?
C64A C65 C51A 96.4(13) . . ?
F72 C66 C40 107.8(12) . . ?
F73 C66 F72 105.7(10) . . ?
F73 C66 C40 108.0(11) . . ?
F74 C66 F72 110.0(14) . . ?
F74 C66 F73 109.5(14) . . ?
F74 C66 C40 115.3(12) . . ?
O5 Al2 O8 108.3(3) . . ?
O6 Al2 O5 111.8(4) . . ?
O6 Al2 O7 107.4(4) . . ?
O6 Al2 O8 110.4(3) . . ?
O7 Al2 O5 108.6(3) . . ?
O7 Al2 O8 110.4(3) . . ?
C76 O5 Al2 153.7(7) . . ?
C78 O6 Al2 158.1(9) . . ?
C67 O7 Al2 159.4(6) . . ?
C02E O8 Al2 152.4(5) . . ?
O8 C02E C71 110.8(6) . . ?
O8 C02E C72 109.9(6) . . ?
O8 C02E C73 110.5(8) . . ?
C72 C02E C71 109.5(7) . . ?
C72 C02E C73 107.9(7) . . ?
C73 C02E C71 108.2(8) . . ?
O7 C67 C68 111.6(9) . . ?
O7 C67 C69 109.9(8) . . ?
O7 C67 C70 108.0(8) . . ?
O7 C67 C69A 104.8(13) . . ?
O7 C67 C70A 116.6(14) . . ?
O7 C67 C68A 111.9(14) . . ?
C69 C67 C68 109.6(10) . . ?
C69 C67 C70 109.5(10) . . ?
C70 C67 C68 108.2(9) . . ?
C70A C67 C69A 110(2) . . ?
C70A C67 C68A 104(2) . . ?
C68A C67 C69A 109.3(18) . . ?
F78 C68 C67 106.0(13) . . ?
F79 C68 F78 115.9(17) . . ?
F79 C68 C67 109.0(12) . . ?
F80 C68 F78 88.6(15) . . ?
F80 C68 F79 119.1(15) . . ?
F80 C68 C67 116.3(13) . . ?
F81 C69 C67 102.5(15) . . ?
F82 C69 F81 107.7(17) . . ?
F82 C69 C67 112.2(13) . . ?
F83 C69 F81 118.0(18) . . ?
F83 C69 F82 108.5(16) . . ?
F83 C69 C67 108.0(12) . . ?
F75 C70 F76 96.1(13) . . ?
F75 C70 F77 103.3(15) . . ?
F75 C70 C67 115.2(13) . . ?
F76 C70 C67 112.8(12) . . ?
F77 C70 F76 120.3(17) . . ?
F77 C70 C67 108.5(14) . . ?
F84 C71 F86 108.4(8) . . ?
F84 C71 C02E 110.1(9) . . ?
F85 C71 F84 110.8(9) . . ?
F85 C71 F86 105.7(10) . . ?
F85 C71 C02E 110.0(7) . . ?
F86 C71 C02E 111.8(8) . . ?
F87 C72 F88 107.4(8) . . ?
F87 C72 C02E 110.5(7) . . ?
F88 C72 C02E 113.8(7) . . ?
F89 C72 F87 106.1(7) . . ?
F89 C72 F88 106.6(7) . . ?
F89 C72 C02E 112.0(7) . . ?
F90 C73 F92 109.6(10) . . ?
F90 C73 C02E 109.7(8) . . ?
F91 C73 F90 106.4(11) . . ?
F91 C73 F92 109.8(9) . . ?
F91 C73 C02E 111.1(8) . . ?
F92 C73 C02E 110.1(10) . . ?
F93 C74 F95 108.7(11) . . ?
F93 C74 C76 111.7(11) . . ?
F94 C74 F93 108.6(11) . . ?
F94 C74 F95 108.5(12) . . ?
F94 C74 C76 111.3(10) . . ?
F95 C74 C76 108.0(10) . . ?
F96 C75 C76 112.6(10) . . ?
F97 C75 F96 107.9(10) . . ?
F97 C75 F98 104.5(11) . . ?
F97 C75 C76 113.2(9) . . ?
F98 C75 F96 107.7(10) . . ?
F98 C75 C76 110.5(10) . . ?
O5 C76 C74 111.1(9) . . ?
O5 C76 C75 107.2(8) . . ?
O5 C76 C77 111.5(9) . . ?
C75 C76 C74 108.8(10) . . ?
C77 C76 C74 110.6(10) . . ?
C77 C76 C75 107.5(10) . . ?
F99 C77 F100 107.8(11) . . ?
F99 C77 F101 107.9(13) . . ?
F99 C77 C76 114.5(12) . . ?
F100 C77 C76 105.6(11) . . ?
F101 C77 F100 107.1(12) . . ?
F101 C77 C76 113.5(11) . . ?
O6 C78 C80 108.4(11) . . ?
O6 C78 C81 104.8(11) . . ?
O6 C78 C82 108.1(11) . . ?
O6 C78 C80A 95.2(13) . . ?
O6 C78 C81A 117.4(14) . . ?
O6 C78 C82A 112.2(15) . . ?
C80 C78 C81 111.2(13) . . ?
C80 C78 C82 110.3(13) . . ?
C82 C78 C81 113.7(13) . . ?
C80A C78 C81A 100.7(16) . . ?
C80A C78 C82A 130.1(16) . . ?
C81A C78 C82A 102.0(16) . . ?
F106 C80 F107 117.1(19) . . ?
F106 C80 F108 119(2) . . ?
F106 C80 C78 102.0(16) . . ?
F107 C80 C78 102.5(13) . . ?
F108 C80 F107 109.7(19) . . ?
F108 C80 C78 103.8(14) . . ?
F109 C81 C78 105.7(16) . . ?
F110 C81 F109 112(2) . . ?
F110 C81 F111 128(2) . . ?
F110 C81 C78 102.3(16) . . ?
F111 C81 F109 98.0(18) . . ?
F111 C81 C78 108.7(16) . . ?
F112 C82 F113 108(2) . . ?
F112 C82 F114 116(2) . . ?
F112 C82 C78 105.4(17) . . ?
F113 C82 F114 118(2) . . ?
F113 C82 C78 101.5(14) . . ?
F114 C82 C78 105.4(14) . . ?
O00G Al3 O10 110.4(3) . . ?
O9 Al3 O00G 109.2(3) . . ?
O9 Al3 O10 107.3(3) . . ?
O9 Al3 O12 110.1(3) . . ?
O12 Al3 O00G 110.4(3) . . ?
O12 Al3 O10 109.3(3) . . ?
C56 O00G Al3 158.6(5) . . ?
C01Q O9 Al3 158.9(5) . . ?
C52 O10 Al3 162.1(6) . . ?
C60 O12 Al3 162.1(6) . . ?
O9 C01Q C02O 110.8(6) . . ?
O9 C01Q C03Z 109.9(6) . . ?
O9 C01Q C036 108.6(6) . . ?
C03Z C01Q C02O 108.9(7) . . ?
C036 C01Q C02O 108.8(7) . . ?
C036 C01Q C03Z 109.7(7) . . ?
F56 C02O F57 108.2(8) . . ?
F56 C02O C01Q 110.1(7) . . ?
F57 C02O C01Q 109.3(7) . . ?
F58 C02O F56 111.2(8) . . ?
F58 C02O F57 106.8(8) . . ?
F58 C02O C01Q 111.2(7) . . ?
F59 C03Z F60 109.7(9) . . ?
F59 C03Z F61 105.6(9) . . ?
F59 C03Z C01Q 115.2(9) . . ?
F60 C03Z C01Q 109.5(7) . . ?
F61 C03Z F60 104.9(8) . . ?
F61 C03Z C01Q 111.5(7) . . ?
F36 C036 C01Q 109.7(8) . . ?
F37 C036 F36 109.5(8) . . ?
F37 C036 C01Q 109.9(7) . . ?
F38 C036 F36 107.5(9) . . ?
F38 C036 F37 108.2(9) . . ?
F38 C036 C01Q 112.0(8) . . ?
O10 C52 C53 109.7(7) . . ?
O10 C52 C54 107.4(6) . . ?
O10 C52 C55 110.1(6) . . ?
O10 C52 C53A 110.1(11) . . ?
O10 C52 C54A 138.9(12) . . ?
O10 C52 C55A 96.0(10) . . ?
C53 C52 C54 110.8(7) . . ?
C53 C52 C55 111.8(8) . . ?
C55 C52 C54 107.1(7) . . ?
C54A C52 C53A 110.5(15) . . ?
C54A C52 C55A 91.5(16) . . ?
C55A C52 C53A 87.8(15) . . ?
F39 C53 C52 106.4(9) . . ?
F40 C53 F39 101.9(10) . . ?
F40 C53 C52 109.1(10) . . ?
F41 C53 F39 108.3(12) . . ?
F41 C53 F40 115.0(11) . . ?
F41 C53 C52 115.0(10) . . ?
F45 C54 F46 111.5(10) . . ?
F45 C54 F47 109.9(10) . . ?
F45 C54 C52 110.2(8) . . ?
F46 C54 C52 109.0(8) . . ?
F47 C54 F46 105.9(9) . . ?
F47 C54 C52 110.2(8) . . ?
F42 C55 F43 103.5(10) . . ?
F42 C55 F44 109.3(10) . . ?
F42 C55 C52 118.1(9) . . ?
F43 C55 C52 106.1(8) . . ?
F44 C55 F43 110.2(9) . . ?
F44 C55 C52 109.3(8) . . ?
O00G C56 C57 111.8(7) . . ?
O00G C56 C58 109.4(7) . . ?
O00G C56 C59 108.6(7) . . ?
C57 C56 C58 110.0(8) . . ?
C59 C56 C57 111.3(8) . . ?
C59 C56 C58 105.5(8) . . ?
F33 C57 C56 105.5(9) . . ?
F34 C57 F33 109.3(10) . . ?
F34 C57 C56 110.1(8) . . ?
F35 C57 F33 113.6(10) . . ?
F35 C57 F34 107.3(10) . . ?
F35 C57 C56 111.1(9) . . ?
F51 C58 F52 110.4(10) . . ?
F51 C58 F53 112.4(10) . . ?
F51 C58 C56 110.7(8) . . ?
F52 C58 F53 111.8(10) . . ?
F52 C58 C56 107.9(9) . . ?
F53 C58 C56 103.4(8) . . ?
F30 C59 F32 112.2(12) . . ?
F30 C59 C56 106.3(10) . . ?
F31 C59 F30 104.1(13) . . ?
F31 C59 F32 116.5(13) . . ?
F31 C59 C56 108.8(11) . . ?
F32 C59 C56 108.3(10) . . ?
O12 C60 C61 107.7(8) . . ?
O12 C60 C62 110.2(8) . . ?
O12 C60 C63 108.9(9) . . ?
O12 C60 C61A 111.8(11) . . ?
O12 C60 C62A 111.1(10) . . ?
O12 C60 C63A 110.3(10) . . ?
C62 C60 C61 111.9(10) . . ?
C62 C60 C63 107.3(10) . . ?
C63 C60 C61 110.9(10) . . ?
C61A C60 C63A 99.0(14) . . ?
C62A C60 C61A 114.2(15) . . ?
C62A C60 C63A 109.9(13) . . ?
F54 C61 F55 109.4(16) . . ?
F54 C61 C60 104.1(12) . . ?
F55 C61 C60 99.5(11) . . ?
F68 C61 F54 116.7(15) . . ?
F68 C61 F55 115.5(16) . . ?
F68 C61 C60 109.7(15) . . ?
F48 C62 F49 110.7(15) . . ?
F48 C62 F50 111.1(14) . . ?
F48 C62 C60 112.5(12) . . ?
F49 C62 F50 107.8(14) . . ?
F49 C62 C60 111.1(13) . . ?
F50 C62 C60 103.3(12) . . ?
F65 C63 F66 102.7(14) . . ?
F65 C63 C60 104.5(13) . . ?
F66 C63 C60 101.9(11) . . ?
F67 C63 F65 112.3(14) . . ?
F67 C63 F66 119.5(17) . . ?
F67 C63 C60 114.1(13) . . ?
C61A F54A F68A 48.2(10) . . ?
C61A F54A F55A 50.1(10) . . ?
F55A F54A F68A 61.3(7) . . ?
F54A F68A F55A 59.0(7) . . ?
C61A F68A F54A 49.0(10) . . ?
C61A F68A F55A 49.0(11) . . ?
F54A C61A C60 132(2) . . ?
F54A C61A F55A 80.7(17) . . ?
F68A C61A C60 135(3) . . ?
F68A C61A F54A 82.8(18) . . ?
F68A C61A F55A 83.6(18) . . ?
F55A C61A C60 124(2) . . ?
F49A C62A C60 123(2) . . ?
F49A C62A F50A 105(2) . . ?
F49A C62A F48A 108(2) . . ?
F50A C62A C60 104(2) . . ?
F48A C62A C60 110(3) . . ?
F48A C62A F50A 106(2) . . ?
F65A C63A C60 105(2) . . ?
F67A C63A C60 102(3) . . ?
F67A C63A F65A 117(3) . . ?
F66A C63A C60 121(2) . . ?
F66A C63A F65A 101(2) . . ?
F66A C63A F67A 112(3) . . ?
F54A F55A F68A 59.7(7) . . ?
C61A F55A F54A 49.2(10) . . ?
C61A F55A F68A 47.4(10) . . ?
F21 C80A C78 93.1(16) . . ?
F1A C80A C78 105.8(18) . . ?
F1A C80A F21 100(2) . . ?
F1G C80A C78 123(2) . . ?
F1G C80A F21 133(3) . . ?
F1G C80A F1A 98(2) . . ?
F1B C81A C78 95.8(17) . . ?
F1B C81A F1H 142(3) . . ?
F1C C81A C78 96.0(17) . . ?
F1C C81A F1B 97(2) . . ?
F1C C81A F1H 108(2) . . ?
F1H C81A C78 108.7(17) . . ?
F1D C82A C78 103.4(18) . . ?
F1E C82A C78 86.7(15) . . ?
F1E C82A F1D 148(3) . . ?
F1F C82A C78 88.4(17) . . ?
F1F C82A F1D 129(3) . . ?
F1F C82A F1E 81(2) . . ?
F40A C53A C52 97.1(19) . . ?
F40A C53A F41A 122(3) . . ?
F40A C53A F64 139(3) . . ?
F41A C53A C52 104.9(18) . . ?
F41A C53A F64 84(2) . . ?
F64 C53A C52 106(2) . . ?
F46A C54A C52 90.4(19) . . ?
F47A C54A C52 113(2) . . ?
F47A C54A F46A 77(2) . . ?
F63 C54A C52 120(2) . . ?
F63 C54A F46A 117(3) . . ?
F63 C54A F47A 124(3) . . ?
F43A C55A C52 108.8(18) . . ?
F44A C55A C52 117(2) . . ?
F44A C55A F43A 105(3) . . ?
F62 C55A C52 123(2) . . ?
F62 C55A F43A 108(2) . . ?
F62 C55A F44A 93(3) . . ?
C50A F25A F27A 54.5(11) . . ?
C50A F27A F25A 52.5(10) . . ?
C51A F28A F29A 48.2(10) . . ?
C51A F29A F28A 49.9(11) . . ?
F25A C50A C65 123(2) . . ?
F25A C50A F27A 73.0(17) . . ?
F26A C50A C65 115.6(17) . . ?
F26A C50A F25A 95(2) . . ?
F26A C50A F27A 132(3) . . ?
F27A C50A C65 109(2) . . ?
F28A C51A C65 104(2) . . ?
F28A C51A F102 131(3) . . ?
F29A C51A C65 113(2) . . ?
F29A C51A F28A 81.9(19) . . ?
F29A C51A F102 127(3) . . ?
F102 C51A C65 99(2) . . ?
F69A C64A C65 105.3(17) . . ?
F69A C64A F70A 140(3) . . ?
F70A C64A C65 108.3(17) . . ?
F71A C64A C65 104.8(19) . . ?
F71A C64A F69A 103(2) . . ?
F71A C64A F70A 88(2) . . ?
C70A F75A F77A 48(2) . . ?
C70A F77A F75A 49(2) . . ?
C68A F80A F82A 109(2) . . ?
C69A F82A F80A 110(3) . . ?
F82A C69A C67 98(2) . . ?
F83A C69A C67 112(3) . . ?
F83A C69A F82A 119(3) . . ?
F81A C69A C67 111(3) . . ?
F81A C69A F82A 89(3) . . ?
F81A C69A F83A 123(4) . . ?
C67 C70A F76A 104(2) . . ?
F75A C70A C67 128(3) . . ?
F75A C70A F76A 119(3) . . ?
F77A C70A C67 116(3) . . ?
F77A C70A F75A 83(3) . . ?
F77A C70A F76A 103(3) . . ?
C67 C68A F79A 96(2) . . ?
F80A C68A C67 93(2) . . ?
F80A C68A F79A 115(3) . . ?
F78A C68A C67 111(3) . . ?
F78A C68A F80A 137(3) . . ?
F78A C68A F79A 98(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C7 C8 S2 4.4(9) . . . . ?
S1 C7 C8 C9 -177.4(5) . . . . ?
S1 C7 C12 C11 178.2(5) . . . . ?
S2 C5 C6 S1 4.3(9) . . . . ?
S2 C5 C6 C4 -177.3(5) . . . . ?
S2 C8 C9 C10 177.6(5) . . . . ?
S3 C18 C19 S4 2.7(10) . . . . ?
S3 C18 C19 C20 -178.2(5) . . . . ?
S3 C21 C22 S4 5.1(11) . . . . ?
S3 C21 C22 C23 -177.1(6) . . . . ?
S3 C21 C26 C25 175.7(7) . . . . ?
S4 C19 C20 C15 178.6(5) . . . . ?
S4 C22 C23 C24 179.5(7) . . . . ?
S5 C31 C32 C27 178.1(4) . . . . ?
S5 C33 C34 S6 0.6(9) . . . . ?
S5 C33 C34 C35 -179.8(5) . . . . ?
S5 C33 C38 C37 -179.4(6) . . . . ?
S6 C30 C31 S5 2.1(8) . . . . ?
S6 C30 C31 C32 -179.1(4) . . . . ?
S6 C34 C35 C36 179.5(6) . . . . ?
C1 C2 C4 C6 -0.7(12) . . . . ?
C1 C3 C5 S2 177.7(6) . . . . ?
C1 C3 C5 C6 -1.6(10) . . . . ?
C2 C1 C3 C5 0.2(12) . . . . ?
C2 C4 C6 S1 177.8(6) . . . . ?
C2 C4 C6 C5 -0.7(11) . . . . ?
C3 C1 C2 C4 0.9(13) . . . . ?
C3 C5 C6 S1 -176.5(5) . . . . ?
C3 C5 C6 C4 1.9(10) . . . . ?
C5 S2 C8 C7 -11.7(6) . . . . ?
C5 S2 C8 C9 170.0(4) . . . . ?
C6 S1 C7 C8 7.3(7) . . . . ?
C6 S1 C7 C12 -172.0(5) . . . . ?
C7 S1 C6 C4 169.9(5) . . . . ?
C7 S1 C6 C5 -11.7(7) . . . . ?
C7 C8 C9 C10 -0.8(9) . . . . ?
C8 S2 C5 C3 -171.9(5) . . . . ?
C8 S2 C5 C6 7.4(7) . . . . ?
C8 C7 C12 C11 -1.1(9) . . . . ?
C8 C9 C10 C11 -0.9(9) . . . . ?
C8 C9 C10 C14 178.1(5) . . . . ?
C9 C10 C11 C12 1.7(9) . . . . ?
C9 C10 C11 C13 -178.9(5) . . . . ?
C9 C10 C14 C15 -124.6(6) . . . . ?
C9 C10 C14 C28 123.0(6) . . . . ?
C10 C11 C12 C7 -0.6(9) . . . . ?
C10 C11 C13 C16 -57.0(6) . . . . ?
C10 C11 C13 C27 55.3(6) . . . . ?
C10 C14 C15 C16 -56.7(6) . . . . ?
C10 C14 C15 C20 122.3(6) . . . . ?
C10 C14 C28 C27 55.5(6) . . . . ?
C10 C14 C28 C29 -124.1(6) . . . . ?
C11 C10 C14 C15 54.5(6) . . . . ?
C11 C10 C14 C28 -57.9(6) . . . . ?
C11 C13 C16 C15 54.8(6) . . . . ?
C11 C13 C16 C17 -124.0(6) . . . . ?
C11 C13 C27 C28 -57.4(6) . . . . ?
C11 C13 C27 C32 122.5(6) . . . . ?
C12 C7 C8 S2 -176.4(5) . . . . ?
C12 C7 C8 C9 1.9(9) . . . . ?
C12 C11 C13 C16 122.4(6) . . . . ?
C12 C11 C13 C27 -125.3(6) . . . . ?
C13 C11 C12 C7 -180.0(6) . . . . ?
C13 C16 C17 C18 177.8(6) . . . . ?
C13 C27 C28 C14 1.6(7) . . . . ?
C13 C27 C28 C29 -178.8(5) . . . . ?
C13 C27 C32 C31 179.9(5) . . . . ?
C14 C10 C11 C12 -177.5(5) . . . . ?
C14 C10 C11 C13 1.9(7) . . . . ?
C14 C15 C16 C13 1.8(7) . . . . ?
C14 C15 C16 C17 -179.4(5) . . . . ?
C14 C15 C20 C19 -179.7(6) . . . . ?
C14 C28 C29 C30 178.4(5) . . . . ?
C15 C14 C28 C27 -56.5(6) . . . . ?
C15 C14 C28 C29 123.9(6) . . . . ?
C15 C16 C17 C18 -0.9(9) . . . . ?
C16 C13 C27 C28 54.7(6) . . . . ?
C16 C13 C27 C32 -125.4(6) . . . . ?
C16 C15 C20 C19 -0.8(9) . . . . ?
C16 C17 C18 S3 179.0(5) . . . . ?
C16 C17 C18 C19 -0.5(10) . . . . ?
C17 C18 C19 S4 -177.8(5) . . . . ?
C17 C18 C19 C20 1.3(10) . . . . ?
C18 S3 C21 C22 -8.9(8) . . . . ?
C18 S3 C21 C26 173.1(6) . . . . ?
C18 C19 C20 C15 -0.7(10) . . . . ?
C19 S4 C22 C21 3.0(8) . . . . ?
C19 S4 C22 C23 -174.9(6) . . . . ?
C20 C15 C16 C13 -177.3(5) . . . . ?
C20 C15 C16 C17 1.6(9) . . . . ?
C21 S3 C18 C17 -174.5(5) . . . . ?
C21 S3 C18 C19 5.0(7) . . . . ?
C21 C22 C23 C24 1.3(13) . . . . ?
C22 S4 C19 C18 -6.9(7) . . . . ?
C22 S4 C19 C20 173.9(5) . . . . ?
C22 C21 C26 C25 -2.5(12) . . . . ?
C22 C23 C24 C25 -2.0(15) . . . . ?
C23 C24 C25 C26 0.4(16) . . . . ?
C24 C25 C26 C21 1.9(15) . . . . ?
C26 C21 C22 S4 -177.0(6) . . . . ?
C26 C21 C22 C23 0.9(12) . . . . ?
C27 C13 C16 C15 -56.7(6) . . . . ?
C27 C13 C16 C17 124.5(6) . . . . ?
C27 C28 C29 C30 -1.2(8) . . . . ?
C28 C14 C15 C16 54.8(6) . . . . ?
C28 C14 C15 C20 -126.2(6) . . . . ?
C28 C27 C32 C31 -0.3(8) . . . . ?
C28 C29 C30 S6 -179.9(4) . . . . ?
C28 C29 C30 C31 0.1(8) . . . . ?
C29 C30 C31 S5 -177.9(4) . . . . ?
C29 C30 C31 C32 0.9(8) . . . . ?
C30 S6 C34 C33 -8.4(6) . . . . ?
C30 S6 C34 C35 171.9(5) . . . . ?
C30 C31 C32 C27 -0.8(8) . . . . ?
C31 S5 C33 C34 8.4(7) . . . . ?
C31 S5 C33 C38 -172.0(5) . . . . ?
C32 C27 C28 C14 -178.3(5) . . . . ?
C32 C27 C28 C29 1.3(8) . . . . ?
C33 S5 C31 C30 -9.7(6) . . . . ?
C33 S5 C31 C32 171.4(4) . . . . ?
C33 C34 C35 C36 -0.2(10) . . . . ?
C34 S6 C30 C29 -173.0(4) . . . . ?
C34 S6 C30 C31 7.0(6) . . . . ?
C34 C33 C38 C37 0.1(10) . . . . ?
C34 C35 C36 C37 -1.0(11) . . . . ?
C35 C36 C37 C38 1.9(12) . . . . ?
C36 C37 C38 C33 -1.4(11) . . . . ?
C38 C33 C34 S6 -179.0(5) . . . . ?
C38 C33 C34 C35 0.7(9) . . . . ?
Al1 O1 C42 C03F 89(2) . . . . ?
Al1 O1 C42 C43 -152.8(18) . . . . ?
Al1 O1 C42 C44 -32(2) . . . . ?
Al1 O2 C40 C39 -140(3) . . . . ?
Al1 O2 C40 C41 -21(3) . . . . ?
Al1 O2 C40 C66 102(3) . . . . ?
Al1 O3 C65 C50 -19(2) . . . . ?
Al1 O3 C65 C51 94.0(19) . . . . ?
Al1 O3 C65 C64 -137.3(17) . . . . ?
Al1 O3 C65 C50A 63(2) . . . . ?
Al1 O3 C65 C51A -177.7(17) . . . . ?
Al1 O3 C65 C64A -73(2) . . . . ?
F1 C39 C40 O2 170.4(10) . . . . ?
F1 C39 C40 C41 49.4(13) . . . . ?
F1 C39 C40 C66 -71.6(13) . . . . ?
F2 C39 C40 O2 -74.3(11) . . . . ?
F2 C39 C40 C41 164.6(9) . . . . ?
F2 C39 C40 C66 43.7(11) . . . . ?
F3 C39 C40 O2 40.8(14) . . . . ?
F3 C39 C40 C41 -80.3(12) . . . . ?
F3 C39 C40 C66 158.8(11) . . . . ?
F7 C03F C42 O1 -46.8(10) . . . . ?
F7 C03F C42 C43 -165.1(8) . . . . ?
F7 C03F C42 C44 74.9(10) . . . . ?
F8 C03F C42 O1 72.2(9) . . . . ?
F8 C03F C42 C43 -46.1(10) . . . . ?
F8 C03F C42 C44 -166.1(8) . . . . ?
F9 C03F C42 O1 -165.9(7) . . . . ?
F9 C03F C42 C43 75.7(10) . . . . ?
F9 C03F C42 C44 -44.3(10) . . . . ?
F25 C50 C65 O3 -157.1(11) . . . . ?
F25 C50 C65 C51 84.2(14) . . . . ?
F25 C50 C65 C64 -41.1(15) . . . . ?
F26 C50 C65 O3 -28.4(15) . . . . ?
F26 C50 C65 C51 -147.2(13) . . . . ?
F26 C50 C65 C64 87.5(14) . . . . ?
F27 C50 C65 O3 82.7(12) . . . . ?
F27 C50 C65 C51 -36.0(12) . . . . ?
F27 C50 C65 C64 -161.3(11) . . . . ?
F28 C51 C65 O3 -174.7(12) . . . . ?
F28 C51 C65 C50 -58.4(14) . . . . ?
F28 C51 C65 C64 62.3(15) . . . . ?
F29 C51 C65 O3 -34.1(14) . . . . ?
F29 C51 C65 C50 82.1(12) . . . . ?
F29 C51 C65 C64 -157.2(11) . . . . ?
F69 C64 C65 O3 -172.1(12) . . . . ?
F69 C64 C65 C50 70.7(14) . . . . ?
F69 C64 C65 C51 -46.2(16) . . . . ?
F70 C64 C65 O3 -54.7(16) . . . . ?
F70 C64 C65 C50 -171.9(13) . . . . ?
F70 C64 C65 C51 71.1(16) . . . . ?
F71 C64 C65 O3 97.1(13) . . . . ?
F71 C64 C65 C50 -20.1(15) . . . . ?
F71 C64 C65 C51 -137.0(13) . . . . ?
F115 C51 C65 O3 76.7(12) . . . . ?
F115 C51 C65 C50 -167.1(11) . . . . ?
F115 C51 C65 C64 -46.4(13) . . . . ?
O1 Al1 O2 C40 -49(3) . . . . ?
O1 Al1 O3 C65 -147.6(18) . . . . ?
O1 C42 C43 F10 -45.9(10) . . . . ?
O1 C42 C43 F11 -165.5(8) . . . . ?
O1 C42 C43 F12 77.0(10) . . . . ?
O1 C42 C44 F13 75.4(9) . . . . ?
O1 C42 C44 F14 -164.3(8) . . . . ?
O1 C42 C44 F15 -43.2(11) . . . . ?
O2 Al1 O1 C42 -133(2) . . . . ?
O2 Al1 O3 C65 -28.0(19) . . . . ?
O2 C40 C41 F4 -73.3(12) . . . . ?
O2 C40 C41 F5 44.1(13) . . . . ?
O2 C40 C41 F6 162.7(10) . . . . ?
O2 C40 C66 F72 171.2(9) . . . . ?
O2 C40 C66 F73 -74.9(13) . . . . ?
O2 C40 C66 F74 47.9(14) . . . . ?
O3 Al1 O1 C42 -13(2) . . . . ?
O3 Al1 O2 C40 -168(3) . . . . ?
O3 C65 C50A F25A 158.1(19) . . . . ?
O3 C65 C50A F26A -87(2) . . . . ?
O3 C65 C50A F27A 76(2) . . . . ?
O3 C65 C51A F28A -174.1(16) . . . . ?
O3 C65 C51A F29A -87.2(18) . . . . ?
O3 C65 C51A F102 50(2) . . . . ?
O3 C65 C64A F69A 163.1(16) . . . . ?
O3 C65 C64A F70A -38(2) . . . . ?
O3 C65 C64A F71A 55(2) . . . . ?
O4 Al1 O1 C42 109(2) . . . . ?
O4 Al1 O2 C40 70(3) . . . . ?
O4 Al1 O3 C65 91.8(18) . . . . ?
O4 C45 C46 F16 -79.4(11) . . . . ?
O4 C45 C46 F17 166.1(12) . . . . ?
O4 C45 C46 F18 33.2(16) . . . . ?
O4 C45 C47 F22 163.9(10) . . . . ?
O4 C45 C47 F23 47.4(14) . . . . ?
O4 C45 C47 F24 -73.9(12) . . . . ?
O4 C45 C48 F19 43.8(13) . . . . ?
O4 C45 C48 F20 168.9(10) . . . . ?
O4 C45 C48 F116 -74.9(11) . . . . ?
C03F C42 C43 F10 73.1(10) . . . . ?
C03F C42 C43 F11 -46.6(11) . . . . ?
C03F C42 C43 F12 -164.0(8) . . . . ?
C03F C42 C44 F13 -45.3(10) . . . . ?
C03F C42 C44 F14 75.0(9) . . . . ?
C03F C42 C44 F15 -163.9(8) . . . . ?
C39 C40 C41 F4 46.6(12) . . . . ?
C39 C40 C41 F5 164.0(9) . . . . ?
C39 C40 C41 F6 -77.5(13) . . . . ?
C39 C40 C66 F72 52.7(12) . . . . ?
C39 C40 C66 F73 166.6(11) . . . . ?
C39 C40 C66 F74 -70.6(15) . . . . ?
C41 C40 C66 F72 -66.5(11) . . . . ?
C41 C40 C66 F73 47.3(14) . . . . ?
C41 C40 C66 F74 170.1(12) . . . . ?
C43 C42 C44 F13 -164.4(7) . . . . ?
C43 C42 C44 F14 -44.1(10) . . . . ?
C43 C42 C44 F15 77.1(10) . . . . ?
C44 C42 C43 F10 -167.8(8) . . . . ?
C44 C42 C43 F11 72.6(10) . . . . ?
C44 C42 C43 F12 -44.8(11) . . . . ?
C46 C45 C47 F22 41.5(14) . . . . ?
C46 C45 C47 F23 -75.0(14) . . . . ?
C46 C45 C47 F24 163.7(11) . . . . ?
C46 C45 C48 F19 160.6(11) . . . . ?
C46 C45 C48 F20 -74.3(14) . . . . ?
C46 C45 C48 F116 41.9(12) . . . . ?
C47 C45 C46 F16 42.8(13) . . . . ?
C47 C45 C46 F17 -71.6(16) . . . . ?
C47 C45 C46 F18 155.4(13) . . . . ?
C47 C45 C48 F19 -73.1(13) . . . . ?
C47 C45 C48 F20 52.0(14) . . . . ?
C47 C45 C48 F116 168.2(10) . . . . ?
C48 C45 C46 F16 165.1(9) . . . . ?
C48 C45 C46 F17 50.6(16) . . . . ?
C48 C45 C46 F18 -82.3(14) . . . . ?
C48 C45 C47 F22 -80.5(12) . . . . ?
C48 C45 C47 F23 163.1(10) . . . . ?
C48 C45 C47 F24 41.7(14) . . . . ?
C66 C40 C41 F4 166.1(10) . . . . ?
C66 C40 C41 F5 -76.5(12) . . . . ?
C66 C40 C41 F6 42.0(14) . . . . ?
Al2 O5 C76 C74 -39(2) . . . . ?
Al2 O5 C76 C75 -158.1(12) . . . . ?
Al2 O5 C76 C77 84.5(18) . . . . ?
Al2 O6 C78 C80 113(2) . . . . ?
Al2 O6 C78 C81 -6(3) . . . . ?
Al2 O6 C78 C82 -127(2) . . . . ?
Al2 O6 C78 C80A -170(2) . . . . ?
Al2 O6 C78 C81A 85(3) . . . . ?
Al2 O6 C78 C82A -33(3) . . . . ?
Al2 O7 C67 C68 -126.6(17) . . . . ?
Al2 O7 C67 C69 111.6(19) . . . . ?
Al2 O7 C67 C70 -8(2) . . . . ?
Al2 O7 C67 C69A 154(2) . . . . ?
Al2 O7 C67 C70A 31(3) . . . . ?
Al2 O7 C67 C68A -88(2) . . . . ?
Al2 O8 C02E C71 21.8(15) . . . . ?
Al2 O8 C02E C72 142.9(9) . . . . ?
Al2 O8 C02E C73 -98.1(13) . . . . ?
F93 C74 C76 O5 162.5(10) . . . . ?
F93 C74 C76 C75 -79.7(13) . . . . ?
F93 C74 C76 C77 38.2(15) . . . . ?
F94 C74 C76 O5 41.0(15) . . . . ?
F94 C74 C76 C75 158.8(11) . . . . ?
F94 C74 C76 C77 -83.3(13) . . . . ?
F95 C74 C76 O5 -78.0(12) . . . . ?
F95 C74 C76 C75 39.8(12) . . . . ?
F95 C74 C76 C77 157.7(10) . . . . ?
F96 C75 C76 O5 162.3(10) . . . . ?
F96 C75 C76 C74 42.1(13) . . . . ?
F96 C75 C76 C77 -77.6(13) . . . . ?
F97 C75 C76 O5 39.6(14) . . . . ?
F97 C75 C76 C74 -80.6(12) . . . . ?
F97 C75 C76 C77 159.6(10) . . . . ?
F98 C75 C76 O5 -77.2(12) . . . . ?
F98 C75 C76 C74 162.6(9) . . . . ?
F98 C75 C76 C77 42.8(12) . . . . ?
O5 Al2 O6 C78 90(2) . . . . ?
O5 Al2 O7 C67 -175.4(19) . . . . ?
O5 Al2 O8 C02E 25.1(12) . . . . ?
O5 C76 C77 F99 162.2(11) . . . . ?
O5 C76 C77 F100 -79.4(12) . . . . ?
O5 C76 C77 F101 37.7(16) . . . . ?
O6 Al2 O5 C76 72.4(16) . . . . ?
O6 Al2 O7 C67 64(2) . . . . ?
O6 Al2 O8 C02E 147.7(12) . . . . ?
O6 C78 C80 F106 74.8(17) . . . . ?
O6 C78 C80 F107 -46.8(17) . . . . ?
O6 C78 C80 F108 -161.1(15) . . . . ?
O6 C78 C81 F109 -159.2(16) . . . . ?
O6 C78 C81 F110 83.3(16) . . . . ?
O6 C78 C81 F111 -55.0(17) . . . . ?
O6 C78 C82 F112 77.3(18) . . . . ?
O6 C78 C82 F113 -170.1(16) . . . . ?
O6 C78 C82 F114 -46.2(19) . . . . ?
O6 C78 C80A F21 93.0(17) . . . . ?
O6 C78 C80A F1A -165.7(19) . . . . ?
O6 C78 C80A F1G -55(3) . . . . ?
O6 C78 C81A F1B -142.4(19) . . . . ?
O6 C78 C81A F1C -45(2) . . . . ?
O6 C78 C81A F1H 67(2) . . . . ?
O6 C78 C82A F1D 71(2) . . . . ?
O6 C78 C82A F1E -139.6(17) . . . . ?
O6 C78 C82A F1F -58.9(19) . . . . ?
O7 Al2 O5 C76 -45.9(16) . . . . ?
O7 Al2 O6 C78 -151(2) . . . . ?
O7 Al2 O8 C02E -93.7(12) . . . . ?
O7 C67 C68 F78 50.3(14) . . . . ?
O7 C67 C68 F79 -75.1(15) . . . . ?
O7 C67 C68 F80 146.8(13) . . . . ?
O7 C67 C69 F81 47.4(16) . . . . ?
O7 C67 C69 F82 162.6(12) . . . . ?
O7 C67 C69 F83 -78.0(13) . . . . ?
O7 C67 C70 F75 170.0(12) . . . . ?
O7 C67 C70 F76 -81.1(12) . . . . ?
O7 C67 C70 F77 54.8(16) . . . . ?
O7 C67 C69A F82A 168.9(19) . . . . ?
O7 C67 C69A F83A -66(3) . . . . ?
O7 C67 C69A F81A 77(3) . . . . ?
O7 C67 C70A F75A 175(3) . . . . ?
O7 C67 C70A F76A -39(3) . . . . ?
O7 C67 C70A F77A 73(4) . . . . ?
O7 C67 C68A F80A -157.9(16) . . . . ?
O7 C67 C68A F79A -42(2) . . . . ?
O7 C67 C68A F78A 59(3) . . . . ?
O8 Al2 O5 C76 -165.8(15) . . . . ?
O8 Al2 O6 C78 -30(2) . . . . ?
O8 Al2 O7 C67 -57(2) . . . . ?
O8 C02E C71 F84 -80.0(9) . . . . ?
O8 C02E C71 F85 42.3(11) . . . . ?
O8 C02E C71 F86 159.5(8) . . . . ?
O8 C02E C72 F87 -77.1(9) . . . . ?
O8 C02E C72 F88 162.1(7) . . . . ?
O8 C02E C72 F89 41.1(10) . . . . ?
O8 C02E C73 F90 43.8(12) . . . . ?
O8 C02E C73 F91 -73.7(10) . . . . ?
O8 C02E C73 F92 164.5(7) . . . . ?
C68 C67 C69 F81 -75.6(15) . . . . ?
C68 C67 C69 F82 39.6(16) . . . . ?
C68 C67 C69 F83 159.0(12) . . . . ?
C68 C67 C70 F75 -69.1(15) . . . . ?
C68 C67 C70 F76 39.8(14) . . . . ?
C68 C67 C70 F77 175.7(14) . . . . ?
C69 C67 C68 F78 172.3(12) . . . . ?
C69 C67 C68 F79 46.9(15) . . . . ?
C69 C67 C68 F80 -91.2(15) . . . . ?
C69 C67 C70 F75 50.3(15) . . . . ?
C69 C67 C70 F76 159.3(11) . . . . ?
C69 C67 C70 F77 -64.8(15) . . . . ?
C70 C67 C68 F78 -68.3(14) . . . . ?
C70 C67 C68 F79 166.3(13) . . . . ?
C70 C67 C68 F80 28.2(17) . . . . ?
C70 C67 C69 F81 165.8(14) . . . . ?
C70 C67 C69 F82 -79.0(15) . . . . ?
C70 C67 C69 F83 40.5(14) . . . . ?
C71 C02E C72 F87 44.8(9) . . . . ?
C71 C02E C72 F88 -76.1(9) . . . . ?
C71 C02E C72 F89 162.9(7) . . . . ?
C71 C02E C73 F90 -77.6(11) . . . . ?
C71 C02E C73 F91 164.9(9) . . . . ?
C71 C02E C73 F92 43.1(10) . . . . ?
C72 C02E C71 F84 158.6(7) . . . . ?
C72 C02E C71 F85 -79.1(9) . . . . ?
C72 C02E C71 F86 38.1(11) . . . . ?
C72 C02E C73 F90 164.0(9) . . . . ?
C72 C02E C73 F91 46.6(11) . . . . ?
C72 C02E C73 F92 -75.3(10) . . . . ?
C73 C02E C71 F84 41.2(10) . . . . ?
C73 C02E C71 F85 163.6(8) . . . . ?
C73 C02E C71 F86 -79.3(11) . . . . ?
C73 C02E C72 F87 162.3(8) . . . . ?
C73 C02E C72 F88 41.5(10) . . . . ?
C73 C02E C72 F89 -79.6(9) . . . . ?
C74 C76 C77 F99 -73.7(15) . . . . ?
C74 C76 C77 F100 44.7(12) . . . . ?
C74 C76 C77 F101 161.8(11) . . . . ?
C75 C76 C77 F99 44.9(16) . . . . ?
C75 C76 C77 F100 163.4(9) . . . . ?
C75 C76 C77 F101 -79.6(13) . . . . ?
C80 C78 C81 F109 83.8(18) . . . . ?
C80 C78 C81 F110 -33.6(19) . . . . ?
C80 C78 C81 F111 -171.9(15) . . . . ?
C80 C78 C82 F112 -164.3(16) . . . . ?
C80 C78 C82 F113 -52(2) . . . . ?
C80 C78 C82 F114 72.2(19) . . . . ?
C81 C78 C80 F106 -170.5(15) . . . . ?
C81 C78 C80 F107 67.9(17) . . . . ?
C81 C78 C80 F108 -46.4(19) . . . . ?
C81 C78 C82 F112 -39(2) . . . . ?
C81 C78 C82 F113 74(2) . . . . ?
C81 C78 C82 F114 -162.2(16) . . . . ?
C82 C78 C80 F106 -43.4(19) . . . . ?
C82 C78 C80 F107 -165.0(15) . . . . ?
C82 C78 C80 F108 80.8(18) . . . . ?
C82 C78 C81 F109 -41(2) . . . . ?
C82 C78 C81 F110 -158.8(15) . . . . ?
C82 C78 C81 F111 62.9(19) . . . . ?
Al3 O00G C56 C57 19.3(18) . . . . ?
Al3 O00G C56 C58 141.4(13) . . . . ?
Al3 O00G C56 C59 -104.0(15) . . . . ?
Al3 O9 C01Q C02O -36.5(17) . . . . ?
Al3 O9 C01Q C03Z 84.0(15) . . . . ?
Al3 O9 C01Q C036 -155.9(12) . . . . ?
Al3 O10 C52 C53 156.9(16) . . . . ?
Al3 O10 C52 C54 -82.7(19) . . . . ?
Al3 O10 C52 C55 33(2) . . . . ?
Al3 O10 C52 C53A -158.1(18) . . . . ?
Al3 O10 C52 C54A 13(3) . . . . ?
Al3 O10 C52 C55A 112(2) . . . . ?
Al3 O12 C60 C61 -88(2) . . . . ?
Al3 O12 C60 C62 34(2) . . . . ?
Al3 O12 C60 C63 151.6(18) . . . . ?
Al3 O12 C60 C61A -50(2) . . . . ?
Al3 O12 C60 C62A 79(2) . . . . ?
Al3 O12 C60 C63A -158.8(19) . . . . ?
O00G Al3 O9 C01Q -176.5(14) . . . . ?
O00G Al3 O10 C52 -60.3(19) . . . . ?
O00G Al3 O12 C60 -16(2) . . . . ?
O00G C56 C57 F33 -77.5(9) . . . . ?
O00G C56 C57 F34 40.4(11) . . . . ?
O00G C56 C57 F35 159.1(9) . . . . ?
O00G C56 C58 F51 38.6(11) . . . . ?
O00G C56 C58 F52 159.5(8) . . . . ?
O00G C56 C58 F53 -82.0(9) . . . . ?
O00G C56 C59 F30 46.0(12) . . . . ?
O00G C56 C59 F31 157.5(11) . . . . ?
O00G C56 C59 F32 -74.9(11) . . . . ?
O9 Al3 O00G C56 21.3(15) . . . . ?
O9 Al3 O10 C52 -179.2(17) . . . . ?
O9 Al3 O12 C60 104(2) . . . . ?
O9 C01Q C02O F56 -74.9(8) . . . . ?
O9 C01Q C02O F57 43.8(9) . . . . ?
O9 C01Q C02O F58 161.5(7) . . . . ?
O9 C01Q C03Z F59 160.0(9) . . . . ?
O9 C01Q C03Z F60 -75.8(10) . . . . ?
O9 C01Q C03Z F61 39.8(9) . . . . ?
O9 C01Q C036 F36 165.6(8) . . . . ?
O9 C01Q C036 F37 -74.0(9) . . . . ?
O9 C01Q C036 F38 46.4(10) . . . . ?
O10 Al3 O00G C56 -96.5(15) . . . . ?
O10 Al3 O9 C01Q -56.8(15) . . . . ?
O10 Al3 O12 C60 -138.1(19) . . . . ?
O10 C52 C53 F39 -166.2(8) . . . . ?
O10 C52 C53 F40 84.6(10) . . . . ?
O10 C52 C53 F41 -46.4(12) . . . . ?
O10 C52 C54 F45 -43.4(10) . . . . ?
O10 C52 C54 F46 -166.1(8) . . . . ?
O10 C52 C54 F47 78.1(9) . . . . ?
O10 C52 C55 F42 -161.0(9) . . . . ?
O10 C52 C55 F43 83.5(10) . . . . ?
O10 C52 C55 F44 -35.3(10) . . . . ?
O10 C52 C53A F40A 106(2) . . . . ?
O10 C52 C53A F41A -20(2) . . . . ?
O10 C52 C53A F64 -107.8(19) . . . . ?
O10 C52 C54A F46A -71(3) . . . . ?
O10 C52 C54A F47A 6(4) . . . . ?
O10 C52 C54A F63 167(2) . . . . ?
O10 C52 C55A F43A 38(2) . . . . ?
O10 C52 C55A F44A -81(2) . . . . ?
O10 C52 C55A F62 165(3) . . . . ?
O12 Al3 O00G C56 142.5(14) . . . . ?
O12 Al3 O9 C01Q 62.1(15) . . . . ?
O12 Al3 O10 C52 61.3(19) . . . . ?
O12 C60 C61 F54 159.0(11) . . . . ?
O12 C60 C61 F55 46.1(13) . . . . ?
O12 C60 C61 F68 -75.4(15) . . . . ?
O12 C60 C62 F48 -72.2(14) . . . . ?
O12 C60 C62 F49 163.1(12) . . . . ?
O12 C60 C62 F50 47.7(14) . . . . ?
O12 C60 C63 F65 156.4(10) . . . . ?
O12 C60 C63 F66 49.7(13) . . . . ?
O12 C60 C63 F67 -80.5(15) . . . . ?
O12 C60 C61A F54A 170(2) . . . . ?
O12 C60 C61A F68A -59(3) . . . . ?
O12 C60 C61A F55A 60(3) . . . . ?
O12 C60 C62A F49A 175.0(16) . . . . ?
O12 C60 C62A F50A 56.7(16) . . . . ?
O12 C60 C62A F48A -56.2(19) . . . . ?
O12 C60 C63A F65A 172.8(18) . . . . ?
O12 C60 C63A F67A -65(2) . . . . ?
O12 C60 C63A F66A 60(3) . . . . ?
C02O C01Q C03Z F59 -78.4(10) . . . . ?
C02O C01Q C03Z F60 45.8(10) . . . . ?
C02O C01Q C03Z F61 161.3(7) . . . . ?
C02O C01Q C036 F36 44.9(10) . . . . ?
C02O C01Q C036 F37 165.3(7) . . . . ?
C02O C01Q C036 F38 -74.3(10) . . . . ?
C03Z C01Q C02O F56 164.1(7) . . . . ?
C03Z C01Q C02O F57 -77.2(8) . . . . ?
C03Z C01Q C02O F58 40.4(10) . . . . ?
C03Z C01Q C036 F36 -74.2(10) . . . . ?
C03Z C01Q C036 F37 46.2(10) . . . . ?
C03Z C01Q C036 F38 166.6(9) . . . . ?
C036 C01Q C02O F56 44.5(9) . . . . ?
C036 C01Q C02O F57 163.2(7) . . . . ?
C036 C01Q C02O F58 -79.2(9) . . . . ?
C036 C01Q C03Z F59 40.6(12) . . . . ?
C036 C01Q C03Z F60 164.8(8) . . . . ?
C036 C01Q C03Z F61 -79.6(9) . . . . ?
C53 C52 C54 F45 76.3(11) . . . . ?
C53 C52 C54 F46 -46.4(11) . . . . ?
C53 C52 C54 F47 -162.2(9) . . . . ?
C53 C52 C55 F42 76.8(12) . . . . ?
C53 C52 C55 F43 -38.7(11) . . . . ?
C53 C52 C55 F44 -157.5(8) . . . . ?
C54 C52 C53 F39 75.5(10) . . . . ?
C54 C52 C53 F40 -33.8(11) . . . . ?
C54 C52 C53 F41 -164.7(10) . . . . ?
C54 C52 C55 F42 -44.7(12) . . . . ?
C54 C52 C55 F43 -160.1(8) . . . . ?
C54 C52 C55 F44 81.1(9) . . . . ?
C55 C52 C53 F39 -43.8(11) . . . . ?
C55 C52 C53 F40 -153.1(8) . . . . ?
C55 C52 C53 F41 76.0(12) . . . . ?
C55 C52 C54 F45 -161.6(9) . . . . ?
C55 C52 C54 F46 75.8(10) . . . . ?
C55 C52 C54 F47 -40.1(10) . . . . ?
C57 C56 C58 F51 161.8(9) . . . . ?
C57 C56 C58 F52 -77.3(10) . . . . ?
C57 C56 C58 F53 41.3(10) . . . . ?
C57 C56 C59 F30 -77.6(12) . . . . ?
C57 C56 C59 F31 34.0(14) . . . . ?
C57 C56 C59 F32 161.6(9) . . . . ?
C58 C56 C57 F33 160.7(8) . . . . ?
C58 C56 C57 F34 -81.4(10) . . . . ?
C58 C56 C57 F35 37.3(12) . . . . ?
C58 C56 C59 F30 163.1(10) . . . . ?
C58 C56 C59 F31 -85.3(13) . . . . ?
C58 C56 C59 F32 42.3(11) . . . . ?
C59 C56 C57 F33 44.2(11) . . . . ?
C59 C56 C57 F34 162.0(9) . . . . ?
C59 C56 C57 F35 -79.2(12) . . . . ?
C59 C56 C58 F51 -78.0(11) . . . . ?
C59 C56 C58 F52 42.9(11) . . . . ?
C59 C56 C58 F53 161.4(9) . . . . ?
C60 C61A F55A F54A 136(3) . . . . ?
C60 C61A F55A F68A -141(3) . . . . ?
C61 C60 C62 F48 47.6(14) . . . . ?
C61 C60 C62 F49 -77.1(15) . . . . ?
C61 C60 C62 F50 167.5(11) . . . . ?
C61 C60 C63 F65 38.1(14) . . . . ?
C61 C60 C63 F66 -68.7(13) . . . . ?
C61 C60 C63 F67 161.1(13) . . . . ?
C62 C60 C61 F54 37.8(16) . . . . ?
C62 C60 C61 F55 -75.1(13) . . . . ?
C62 C60 C61 F68 163.3(13) . . . . ?
C62 C60 C63 F65 -84.4(12) . . . . ?
C62 C60 C63 F66 168.9(11) . . . . ?
C62 C60 C63 F67 38.7(16) . . . . ?
C63 C60 C61 F54 -82.0(15) . . . . ?
C63 C60 C61 F55 165.2(11) . . . . ?
C63 C60 C61 F68 43.6(16) . . . . ?
C63 C60 C62 F48 169.4(11) . . . . ?
C63 C60 C62 F49 44.7(15) . . . . ?
C63 C60 C62 F50 -70.7(12) . . . . ?
F54A F68A C61A C60 -146(3) . . . . ?
F54A F68A C61A F55A 81.4(15) . . . . ?
F54A F68A F55A C61A -60.6(13) . . . . ?
F54A C61A F55A F68A 83.7(15) . . . . ?
F68A F54A C61A C60 147(4) . . . . ?
F68A F54A C61A F55A -84.6(15) . . . . ?
F68A F54A F55A C61A 57.9(13) . . . . ?
F68A C61A F55A F54A -83.7(15) . . . . ?
C61A C60 C62A F49A -57(2) . . . . ?
C61A C60 C62A F50A -175.8(17) . . . . ?
C61A C60 C62A F48A 71(2) . . . . ?
C61A C60 C63A F65A 56(2) . . . . ?
C61A C60 C63A F67A 177(2) . . . . ?
C61A C60 C63A F66A -58(3) . . . . ?
C61A F54A F68A F55A 60.6(13) . . . . ?
C61A F54A F55A F68A -57.9(13) . . . . ?
C61A F68A F55A F54A 60.6(13) . . . . ?
C62A C60 C61A F54A 43(3) . . . . ?
C62A C60 C61A F68A 174(3) . . . . ?
C62A C60 C61A F55A -67(3) . . . . ?
C62A C60 C63A F65A -64(2) . . . . ?
C62A C60 C63A F67A 57(2) . . . . ?
C62A C60 C63A F66A -178(2) . . . . ?
C63A C60 C61A F54A -74(3) . . . . ?
C63A C60 C61A F68A 58(3) . . . . ?
C63A C60 C61A F55A 176(2) . . . . ?
C63A C60 C62A F49A 53(2) . . . . ?
C63A C60 C62A F50A -65.7(18) . . . . ?
C63A C60 C62A F48A -178.6(17) . . . . ?
F55A F54A F68A C61A -60.6(13) . . . . ?
F55A F54A C61A C60 -128(3) . . . . ?
F55A F54A C61A F68A 84.6(16) . . . . ?
F55A F68A C61A C60 133(3) . . . . ?
F55A F68A C61A F54A -81.4(15) . . . . ?
C80A C78 C81A F1B 116(2) . . . . ?
C80A C78 C81A F1C -147(2) . . . . ?
C80A C78 C81A F1H -35(2) . . . . ?
C80A C78 C82A F1D -170(2) . . . . ?
C80A C78 C82A F1E -21(3) . . . . ?
C80A C78 C82A F1F 59(3) . . . . ?
C81A C78 C80A F21 -147.8(19) . . . . ?
C81A C78 C80A F1A -46(2) . . . . ?
C81A C78 C80A F1G 64(3) . . . . ?
C81A C78 C82A F1D -55(2) . . . . ?
C81A C78 C82A F1E 94(2) . . . . ?
C81A C78 C82A F1F 175(2) . . . . ?
C82A C78 C80A F21 -32(3) . . . . ?
C82A C78 C80A F1A 69(3) . . . . ?
C82A C78 C80A F1G 180(3) . . . . ?
C82A C78 C81A F1B -19(2) . . . . ?
C82A C78 C81A F1C 78(2) . . . . ?
C82A C78 C81A F1H -170(2) . . . . ?
C53A C52 C54A F46A 100(2) . . . . ?
C53A C52 C54A F47A 176(2) . . . . ?
C53A C52 C54A F63 -22(4) . . . . ?
C53A C52 C55A F43A -72(2) . . . . ?
C53A C52 C55A F44A 169(3) . . . . ?
C53A C52 C55A F62 55(3) . . . . ?
C54A C52 C53A F40A -68(3) . . . . ?
C54A C52 C53A F41A 167(2) . . . . ?
C54A C52 C53A F64 79(2) . . . . ?
C54A C52 C55A F43A 177(2) . . . . ?
C54A C52 C55A F44A 58(3) . . . . ?
C54A C52 C55A F62 -55(3) . . . . ?
C55A C52 C53A F40A -158(2) . . . . ?
C55A C52 C53A F41A 75.8(19) . . . . ?
C55A C52 C53A F64 -12(2) . . . . ?
C55A C52 C54A F46A -172(2) . . . . ?
C55A C52 C54A F47A -95(3) . . . . ?
C55A C52 C54A F63 66(3) . . . . ?
F25A F27A C50A C65 119(2) . . . . ?
F25A F27A C50A F26A -81(3) . . . . ?
F27A F25A C50A C65 -102(2) . . . . ?
F27A F25A C50A F26A 133(3) . . . . ?
F28A F29A C51A C65 -101(2) . . . . ?
F28A F29A C51A F102 136(4) . . . . ?
F29A F28A C51A C65 112(2) . . . . ?
F29A F28A C51A F102 -133(5) . . . . ?
C50A C65 C51A F28A -61(2) . . . . ?
C50A C65 C51A F29A 26(2) . . . . ?
C50A C65 C51A F102 163(2) . . . . ?
C50A C65 C64A F69A 33(2) . . . . ?
C50A C65 C64A F70A -168.4(17) . . . . ?
C50A C65 C64A F71A -75(2) . . . . ?
C51A C65 C50A F25A 47(2) . . . . ?
C51A C65 C50A F26A 162.0(19) . . . . ?
C51A C65 C50A F27A -35(2) . . . . ?
C51A C65 C64A F69A -88.7(19) . . . . ?
C51A C65 C64A F70A 70.2(19) . . . . ?
C51A C65 C64A F71A 163.5(17) . . . . ?
C64A C65 C50A F25A -66(3) . . . . ?
C64A C65 C50A F26A 50(3) . . . . ?
C64A C65 C50A F27A -147(2) . . . . ?
C64A C65 C51A F28A 64.2(18) . . . . ?
C64A C65 C51A F29A 151.1(18) . . . . ?
C64A C65 C51A F102 -72(2) . . . . ?
F75A F77A C70A C67 130(4) . . . . ?
F75A F77A C70A F76A -118(3) . . . . ?
F77A F75A C70A C67 -118(5) . . . . ?
F77A F75A C70A F76A 101(4) . . . . ?
F80A F82A C69A C67 -30(3) . . . . ?
F80A F82A C69A F83A -151(3) . . . . ?
F80A F82A C69A F81A 81(3) . . . . ?
F82A F80A C68A C67 22(3) . . . . ?
F82A F80A C68A F79A -77(3) . . . . ?
F82A F80A C68A F78A 147(4) . . . . ?
C69A C67 C70A F75A 56(5) . . . . ?
C69A C67 C70A F76A -158(2) . . . . ?
C69A C67 C70A F77A -46(4) . . . . ?
C69A C67 C68A F80A -42(2) . . . . ?
C69A C67 C68A F79A 73(3) . . . . ?
C69A C67 C68A F78A 175(3) . . . . ?
C70A C67 C69A F82A -65(3) . . . . ?
C70A C67 C69A F83A 61(3) . . . . ?
C70A C67 C69A F81A -157(3) . . . . ?
C70A C67 C68A F80A 75(2) . . . . ?
C70A C67 C68A F79A -169(2) . . . . ?
C70A C67 C68A F78A -68(3) . . . . ?
C68A C67 C69A F82A 49(3) . . . . ?
C68A C67 C69A F83A 174(3) . . . . ?
C68A C67 C69A F81A -43(3) . . . . ?
C68A C67 C70A F75A -61(5) . . . . ?
C68A C67 C70A F76A 85(2) . . . . ?
C68A C67 C70A F77A -163(3) . . . . ?
C68A F80A F82A C69A 6(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.000 360.0 32.3 ?
2 0.500 1.000 0.500 360.0 32.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
