# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_[(rac)-1]2AsF6
_database_code_depnum_ccdc_archive 'CCDC 1498583'
_audit_update_record             
;
2016-09-14 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C10 H10 S6), As F6'
_chemical_formula_sum            'C20 H20 As F6 S12'
_chemical_formula_weight         834.00

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'
As As 0.0499 2.0058 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   6.6588(7)
_cell_length_b                   8.4075(15)
_cell_length_c                   15.219(5)
_cell_angle_alpha                83.79(3)
_cell_angle_beta                 77.405(17)
_cell_angle_gamma                67.799(13)
_cell_volume                     769.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4239
_cell_measurement_theta_min      1.37
_cell_measurement_theta_max      26.49

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_F_000             419
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.969
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6150
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            13292
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.739
_diffrn_reflns_theta_max         26.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3167
_reflns_number_gt                2148
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Collect (Hooft, 2008)'
_computing_cell_refinement       'Dirax (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+0.5940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3167
_refine_ls_number_parameters     197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.5697(8) 1.0002(6) 0.7329(3) 0.0630(12) Uani 1 1 d . . . . .
H1 H -0.5955 1.0659 0.7824 0.076 Uiso 1 1 calc R U . . .
C2 C -0.7132(8) 0.9328(6) 0.7230(3) 0.0626(12) Uani 1 1 d . . . . .
H2 H -0.8437 0.9501 0.7648 0.075 Uiso 1 1 calc R U . . .
C3 C -0.3953(6) 0.8334(4) 0.5876(2) 0.0395(8) Uani 1 1 d . . . . .
C4 C -0.2581(6) 0.7570(4) 0.5107(2) 0.0375(8) Uani 1 1 d . . . . .
C5 C 0.0534(6) 0.6672(4) 0.3710(2) 0.0377(8) Uani 1 1 d . . . . .
C6 C -0.0926(6) 0.5972(4) 0.3612(2) 0.0389(8) Uani 1 1 d . . . . .
C7A C 0.2503(19) 0.6107(12) 0.1929(7) 0.035(2) Uani 0.502(8) 1 d . . P A 1
H7A H 0.1331 0.7068 0.1704 0.043 Uiso 0.502(8) 1 calc R U P A 1
C7B C 0.317(2) 0.5275(18) 0.2038(8) 0.057(3) Uani 0.498(8) 1 d . . P A 2
H7B H 0.3979 0.4091 0.2221 0.068 Uiso 0.498(8) 1 calc R U P A 2
C8A C 0.2007(15) 0.4372(10) 0.2054(6) 0.034(2) Uani 0.502(8) 1 d . . P A 1
H8A H 0.3154 0.3416 0.2297 0.041 Uiso 0.502(8) 1 calc R U P A 1
C8B C 0.1238(18) 0.5222(17) 0.1851(7) 0.060(3) Uani 0.502(8) 1 d . . P A 2
H8B H 0.0464 0.6368 0.1609 0.072 Uiso 0.502(8) 1 calc R U P A 2
C9 C 0.4792(7) 0.5700(7) 0.1281(3) 0.0639(12) Uani 1 1 d . . . . .
H9A H 0.5884 0.4744 0.1523 0.096 Uiso 0.502(8) 1 calc R U P A 1
H9B H 0.5211 0.6687 0.1219 0.096 Uiso 0.502(8) 1 calc R U P A 1
H9C H 0.4689 0.5420 0.0701 0.096 Uiso 0.502(8) 1 calc R U P A 1
H9D H 0.4562 0.5468 0.0714 0.096 Uiso 0.498(8) 1 calc R U P A 2
H9E H 0.6273 0.5009 0.1352 0.096 Uiso 0.498(8) 1 calc R U P A 2
H9F H 0.4573 0.6894 0.1295 0.096 Uiso 0.498(8) 1 calc R U P A 2
C10 C 0.1685(9) 0.3961(8) 0.1102(3) 0.0867(17) Uani 1 1 d . . . . .
H10A H 0.0715 0.4984 0.0851 0.130 Uiso 0.502(8) 1 calc R U P A 1
H10B H 0.1055 0.3087 0.1185 0.130 Uiso 0.502(8) 1 calc R U P A 1
H10C H 0.3093 0.3564 0.0701 0.130 Uiso 0.502(8) 1 calc R U P A 1
H10D H 0.3251 0.3403 0.0904 0.130 Uiso 0.498(8) 1 calc R U P A 2
H10E H 0.1037 0.4582 0.0604 0.130 Uiso 0.498(8) 1 calc R U P A 2
H10F H 0.1047 0.3113 0.1333 0.130 Uiso 0.498(8) 1 calc R U P A 2
S1 S -0.33159(18) 0.96243(13) 0.65091(7) 0.0523(3) Uani 1 1 d . . . . .
S2 S -0.64862(17) 0.81145(14) 0.62892(7) 0.0530(3) Uani 1 1 d . . . . .
S3 S -0.00707(16) 0.78323(12) 0.46780(6) 0.0432(3) Uani 1 1 d . . . . .
S4 S -0.32494(16) 0.63177(12) 0.44703(6) 0.0448(3) Uani 1 1 d . . . . .
S5 S 0.29873(17) 0.65681(14) 0.29731(7) 0.0520(3) Uani 1 1 d . . . . .
S6 S -0.07692(18) 0.47536(14) 0.27286(7) 0.0543(3) Uani 1 1 d . . . . .
As1 As 0.0000 0.0000 0.0000 0.0715(3) Uani 1 2 d S . P . .
F1 F 0.2050(7) -0.1817(5) -0.0413(3) 0.1416(16) Uani 1 1 d . . . . .
F2 F -0.1163(6) 0.0136(4) -0.0918(2) 0.1055(11) Uani 1 1 d . . . . .
F3 F 0.1411(8) 0.1213(5) -0.0582(2) 0.1336(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.322(6) . ?
C1 S1 1.736(5) . ?
C1 H1 0.9300 . ?
C2 S2 1.729(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(5) . ?
C3 S2 1.739(4) . ?
C3 S1 1.743(4) . ?
C4 S4 1.734(4) . ?
C4 S3 1.744(4) . ?
C5 C6 1.352(5) . ?
C5 S3 1.744(4) . ?
C5 S5 1.746(4) . ?
C6 S6 1.739(4) . ?
C6 S4 1.745(4) . ?
C7A C9 1.562(12) . ?
C7A C8A 1.596(13) . ?
C7A S5 1.797(11) . ?
C7A H7A 0.9800 . ?
C7B C8B 1.394(17) . ?
C7B C9 1.511(13) . ?
C7B S5 1.839(11) . ?
C7B H7B 0.9800 . ?
C8A C10 1.601(10) . ?
C8A S6 1.836(9) . ?
C8A H8A 0.9800 . ?
C8B C10 1.545(11) . ?
C8B S6 1.797(10) . ?
C8B H8B 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 H9D 0.9600 . ?
C9 H9E 0.9600 . ?
C9 H9F 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 H10D 0.9600 . ?
C10 H10E 0.9600 . ?
C10 H10F 0.9600 . ?
As1 F1 1.688(3) . ?
As1 F1 1.688(3) 2 ?
As1 F3 1.695(4) . ?
As1 F3 1.695(4) 2 ?
As1 F2 1.713(3) 2 ?
As1 F2 1.713(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 118.1(3) . . ?
C2 C1 H1 120.9 . . ?
S1 C1 H1 120.9 . . ?
C1 C2 S2 117.3(3) . . ?
C1 C2 H2 121.4 . . ?
S2 C2 H2 121.4 . . ?
C4 C3 S2 122.5(3) . . ?
C4 C3 S1 122.7(3) . . ?
S2 C3 S1 114.8(2) . . ?
C3 C4 S4 122.4(3) . . ?
C3 C4 S3 122.4(3) . . ?
S4 C4 S3 115.1(2) . . ?
C6 C5 S3 117.3(3) . . ?
C6 C5 S5 127.7(3) . . ?
S3 C5 S5 115.0(2) . . ?
C5 C6 S6 127.7(3) . . ?
C5 C6 S4 116.7(3) . . ?
S6 C6 S4 115.5(2) . . ?
C9 C7A C8A 106.5(7) . . ?
C9 C7A S5 103.8(7) . . ?
C8A C7A S5 109.1(6) . . ?
C9 C7A H7A 112.3 . . ?
C8A C7A H7A 112.3 . . ?
S5 C7A H7A 112.3 . . ?
C8B C7B C9 119.0(11) . . ?
C8B C7B S5 119.3(9) . . ?
C9 C7B S5 103.9(7) . . ?
C8B C7B H7B 104.2 . . ?
C9 C7B H7B 104.2 . . ?
S5 C7B H7B 104.2 . . ?
C7A C8A C10 107.7(7) . . ?
C7A C8A S6 110.2(6) . . ?
C10 C8A S6 100.6(5) . . ?
C7A C8A H8A 112.6 . . ?
C10 C8A H8A 112.6 . . ?
S6 C8A H8A 112.6 . . ?
C7B C8B C10 112.9(9) . . ?
C7B C8B S6 120.9(9) . . ?
C10 C8B S6 104.5(6) . . ?
C7B C8B H8B 105.8 . . ?
C10 C8B H8B 105.8 . . ?
S6 C8B H8B 105.8 . . ?
C7A C9 H9A 109.5 . . ?
C7A C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7A C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7B C9 H9D 109.5 . . ?
C7B C9 H9E 109.5 . . ?
H9D C9 H9E 109.5 . . ?
C7B C9 H9F 109.5 . . ?
H9D C9 H9F 109.5 . . ?
H9E C9 H9F 109.5 . . ?
C8A C10 H10A 109.5 . . ?
C8A C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8A C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8B C10 H10D 109.5 . . ?
C8B C10 H10E 109.5 . . ?
H10D C10 H10E 109.5 . . ?
C8B C10 H10F 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C1 S1 C3 94.5(2) . . ?
C2 S2 C3 95.2(2) . . ?
C5 S3 C4 95.20(17) . . ?
C4 S4 C6 95.59(17) . . ?
C5 S5 C7A 101.7(4) . . ?
C5 S5 C7B 104.8(4) . . ?
C6 S6 C8B 102.9(4) . . ?
C6 S6 C8A 103.9(3) . . ?
F1 As1 F1 180.0 . 2 ?
F1 As1 F3 91.0(2) . . ?
F1 As1 F3 89.0(2) 2 . ?
F1 As1 F3 89.0(2) . 2 ?
F1 As1 F3 91.0(2) 2 2 ?
F3 As1 F3 180.0 . 2 ?
F1 As1 F2 91.29(17) . 2 ?
F1 As1 F2 88.71(17) 2 2 ?
F3 As1 F2 91.34(19) . 2 ?
F3 As1 F2 88.66(19) 2 2 ?
F1 As1 F2 88.71(17) . . ?
F1 As1 F2 91.29(17) 2 . ?
F3 As1 F2 88.66(19) . . ?
F3 As1 F2 91.34(19) 2 . ?
F2 As1 F2 180.0 2 . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.076

_shelxl_version_number           2013-4

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

data_[(S,S)-1]2AsF6
_database_code_depnum_ccdc_archive 'CCDC 1498584'
_audit_update_record             
;
2016-09-14 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C10 H10 S6), As F6'
_chemical_formula_sum            'C20 H20 As F6 S12'
_chemical_formula_weight         834.00

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'
As As 0.0499 2.0058 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.6849(5)
_cell_length_b                   8.3964(8)
_cell_length_c                   15.203(3)
_cell_angle_alpha                86.780(12)
_cell_angle_beta                 77.306(9)
_cell_angle_gamma                68.018(6)
_cell_volume                     771.65(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4108
_cell_measurement_theta_min      1.37
_cell_measurement_theta_max      26.99

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_F_000             419
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.964
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6442
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            15723
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.617
_diffrn_reflns_theta_max         27.001
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.946
_reflns_number_total             6196
_reflns_number_gt                3843
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_max     0.844
_reflns_Friedel_fraction_full    0.893

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

_computing_data_collection       'Collect (Hooft, 2008)'
_computing_cell_refinement       'Dirax (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0228P)²+0.3703P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1496 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.068(16)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         6196
_refine_ls_number_parameters     356
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.0811
_refine_ls_wR_factor_gt          0.0690
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.006(2) 0.9321(18) 0.2764(9) 0.059(4) Uani 1 1 d . . . . .
H1A H -0.0829 0.9503 0.2347 0.071 Uiso 1 1 calc R U . . .
C2A C 0.165(3) 1.0007(18) 0.2691(10) 0.067(5) Uani 1 1 d . . . . .
H2A H 0.1888 1.0680 0.2203 0.080 Uiso 1 1 calc R U . . .
C3A C 0.195(2) 0.8345(17) 0.4112(8) 0.044(4) Uani 1 1 d . . . . .
C4A C 0.253(2) 0.7579(16) 0.4873(9) 0.038(3) Uani 1 1 d . . . . .
C5A C 0.278(2) 0.5950(15) 0.6373(7) 0.034(3) Uani 1 1 d . . . . .
C6A C 0.426(2) 0.6653(17) 0.6268(8) 0.040(3) Uani 1 1 d . . . . .
C7A C 0.3013(13) 0.5298(12) 0.8158(5) 0.045(2) Uani 1 1 d . . . . .
H7A H 0.2070 0.6494 0.8335 0.054 Uiso 1 1 calc R U . . .
C8A C 0.5407(14) 0.5162(12) 0.7903(6) 0.047(2) Uani 1 1 d . . . . .
H8A H 0.6334 0.3970 0.7710 0.056 Uiso 1 1 calc R U . . .
C9A C 0.263(2) 0.414(2) 0.8956(10) 0.069(4) Uani 1 1 d . . . . .
H9A1 H 0.3752 0.3010 0.8842 0.103 Uiso 1 1 calc R U . . .
H9A2 H 0.1205 0.4077 0.9019 0.103 Uiso 1 1 calc R U . . .
H9A3 H 0.2708 0.4620 0.9501 0.103 Uiso 1 1 calc R U . . .
C10A C 0.620(2) 0.562(2) 0.8681(9) 0.071(5) Uani 1 1 d . . . . .
H10A H 0.5125 0.6679 0.8970 0.106 Uiso 1 1 calc R U . . .
H10B H 0.7582 0.5765 0.8454 0.106 Uiso 1 1 calc R U . . .
H10C H 0.6396 0.4723 0.9109 0.106 Uiso 1 1 calc R U . . .
S1A S -0.0150(5) 0.8085(4) 0.3704(2) 0.0529(11) Uani 1 1 d . . . . .
S2A S 0.3193(6) 0.9626(4) 0.3497(2) 0.0517(11) Uani 1 1 d . . . . .
S3A S 0.1245(5) 0.6288(4) 0.5524(2) 0.0457(9) Uani 1 1 d . . . . .
S4A S 0.4605(5) 0.7817(4) 0.5321(2) 0.0441(9) Uani 1 1 d . . . . .
S5A S 0.2083(6) 0.4648(5) 0.7258(2) 0.0554(10) Uani 1 1 d . . . . .
S6A S 0.5989(5) 0.6538(5) 0.7010(2) 0.0550(11) Uani 1 1 d . . . . .
C1B C 0.983(3) 0.066(2) 0.7217(10) 0.067(5) Uani 1 1 d . . . . .
H1B H 1.0681 0.0512 0.7644 0.080 Uiso 1 1 calc R U . . .
C2B C 0.836(3) -0.0026(19) 0.7337(9) 0.059(4) Uani 1 1 d . . . . .
H2B H 0.8141 -0.0686 0.7834 0.071 Uiso 1 1 calc R U . . .
C3B C 0.8093(19) 0.1678(15) 0.5858(8) 0.035(3) Uani 1 1 d . . . . .
C4B C 0.750(2) 0.2438(15) 0.5088(9) 0.039(3) Uani 1 1 d . . . . .
C5B C 0.7362(19) 0.4045(15) 0.3604(8) 0.042(4) Uani 1 1 d . . . . .
C6B C 0.575(2) 0.3323(14) 0.3684(8) 0.035(3) Uani 1 1 d . . . . .
C7B C 0.6051(14) 0.5569(11) 0.2031(5) 0.0406(19) Uani 1 1 d . . . . .
H7B H 0.4686 0.6506 0.2309 0.049 Uiso 1 1 calc R U . . .
C8B C 0.5544(14) 0.4009(11) 0.1912(5) 0.038(2) Uani 1 1 d . . . . .
H8B H 0.6930 0.3041 0.1694 0.045 Uiso 1 1 calc R U . . .
C9B C 0.709(3) 0.616(2) 0.1143(10) 0.089(5) Uani 1 1 d . . . . .
H9B1 H 0.8361 0.5218 0.0845 0.133 Uiso 1 1 calc R U . . .
H9B2 H 0.7528 0.7080 0.1261 0.133 Uiso 1 1 calc R U . . .
H9B3 H 0.6034 0.6556 0.0765 0.133 Uiso 1 1 calc R U . . .
C10B C 0.401(2) 0.4244(17) 0.1263(9) 0.056(4) Uani 1 1 d . . . . .
H10D H 0.2799 0.5329 0.1392 0.084 Uiso 1 1 calc R U . . .
H10E H 0.3451 0.3333 0.1335 0.084 Uiso 1 1 calc R U . . .
H10F H 0.4814 0.4216 0.0654 0.084 Uiso 1 1 calc R U . . .
S1B S 1.0237(5) 0.1860(4) 0.6273(2) 0.0527(11) Uani 1 1 d . . . . .
S2B S 0.6826(6) 0.0363(5) 0.6510(2) 0.0532(11) Uani 1 1 d . . . . .
S3B S 0.8798(5) 0.3674(4) 0.4457(2) 0.0444(9) Uani 1 1 d . . . . .
S4B S 0.5414(5) 0.2147(4) 0.4676(2) 0.0423(9) Uani 1 1 d . . . . .
S5B S 0.8097(6) 0.5201(5) 0.2714(2) 0.0530(10) Uani 1 1 d . . . . .
S6B S 0.4054(5) 0.3428(5) 0.2972(2) 0.0524(11) Uani 1 1 d . . . . .
As1 As -0.0001(5) 0.0001(3) -0.00003(19) 0.0755(3) Uani 1 1 d . . . . .
F1 F 0.072(2) 0.1289(15) 0.0573(8) 0.138(4) Uani 1 1 d . . . . .
F2 F -0.095(2) -0.1129(15) -0.0587(7) 0.134(4) Uani 1 1 d . . . . .
F3 F 0.1600(17) -0.1844(13) 0.0402(8) 0.130(4) Uani 1 1 d . . . . .
F4 F -0.1707(18) 0.1759(15) -0.0400(8) 0.150(5) Uani 1 1 d . . . . .
F5 F 0.2043(17) -0.0122(14) -0.0899(7) 0.123(4) Uani 1 1 d . . . . .
F6 F -0.2057(16) 0.0114(11) 0.0934(6) 0.095(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.367(18) . ?
C1A S1A 1.730(14) . ?
C1A H1A 0.9300 . ?
C2A S2A 1.714(15) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.353(16) . ?
C3A S2A 1.714(15) . ?
C3A S1A 1.741(13) . ?
C4A S4A 1.748(12) . ?
C4A S3A 1.761(13) . ?
C5A C6A 1.307(16) . ?
C5A S3A 1.767(11) . ?
C5A S5A 1.778(12) . ?
C6A S4A 1.717(14) . ?
C6A S6A 1.761(12) . ?
C7A C8A 1.523(11) . ?
C7A C9A 1.548(16) . ?
C7A S5A 1.808(8) . ?
C7A H7A 0.9800 . ?
C8A C10A 1.520(15) . ?
C8A S6A 1.805(9) . ?
C8A H8A 0.9800 . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C1B C2B 1.29(2) . ?
C1B S1B 1.739(17) . ?
C1B H1B 0.9300 . ?
C2B S2B 1.737(12) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.367(15) . ?
C3B S1B 1.746(12) . ?
C3B S2B 1.768(13) . ?
C4B S3B 1.717(14) . ?
C4B S4B 1.746(12) . ?
C5B C6B 1.399(15) . ?
C5B S5B 1.712(13) . ?
C5B S3B 1.726(13) . ?
C6B S6B 1.712(13) . ?
C6B S4B 1.774(11) . ?
C7B C8B 1.500(11) . ?
C7B C9B 1.524(16) . ?
C7B S5B 1.820(8) . ?
C7B H7B 0.9800 . ?
C8B C10B 1.529(14) . ?
C8B S6B 1.843(9) . ?
C8B H8B 0.9800 . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
As1 F4 1.671(10) . ?
As1 F5 1.683(10) . ?
As1 F1 1.687(10) . ?
As1 F3 1.691(9) . ?
As1 F2 1.701(9) . ?
As1 F6 1.725(10) . ?

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
C2A C1A S1A 113.9(11) . . ?
C2A C1A H1A 123.0 . . ?
S1A C1A H1A 123.0 . . ?
C1A C2A S2A 120.1(11) . . ?
C1A C2A H2A 120.0 . . ?
S2A C2A H2A 120.0 . . ?
C4A C3A S2A 122.8(9) . . ?
C4A C3A S1A 121.2(11) . . ?
S2A C3A S1A 115.9(8) . . ?
C3A C4A S4A 123.2(10) . . ?
C3A C4A S3A 123.5(10) . . ?
S4A C4A S3A 113.3(8) . . ?
C6A C5A S3A 117.0(9) . . ?
C6A C5A S5A 129.1(8) . . ?
S3A C5A S5A 113.9(8) . . ?
C5A C6A S4A 118.6(9) . . ?
C5A C6A S6A 126.5(10) . . ?
S4A C6A S6A 114.9(8) . . ?
C8A C7A C9A 111.7(7) . . ?
C8A C7A S5A 113.8(6) . . ?
C9A C7A S5A 105.4(7) . . ?
C8A C7A H7A 108.6 . . ?
C9A C7A H7A 108.6 . . ?
S5A C7A H7A 108.6 . . ?
C10A C8A C7A 113.2(8) . . ?
C10A C8A S6A 104.2(8) . . ?
C7A C8A S6A 115.0(6) . . ?
C10A C8A H8A 108.0 . . ?
C7A C8A H8A 108.0 . . ?
S6A C8A H8A 108.0 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C1A S1A C3A 95.9(7) . . ?
C2A S2A C3A 94.1(7) . . ?
C4A S3A C5A 94.9(6) . . ?
C6A S4A C4A 96.1(6) . . ?
C5A S5A C7A 100.9(5) . . ?
C6A S6A C8A 106.0(6) . . ?
C2B C1B S1B 121.3(11) . . ?
C2B C1B H1B 119.3 . . ?
S1B C1B H1B 119.3 . . ?
C1B C2B S2B 115.5(12) . . ?
C1B C2B H2B 122.2 . . ?
S2B C2B H2B 122.2 . . ?
C4B C3B S1B 123.1(9) . . ?
C4B C3B S2B 123.3(9) . . ?
S1B C3B S2B 113.6(7) . . ?
C3B C4B S3B 122.2(9) . . ?
C3B C4B S4B 121.4(10) . . ?
S3B C4B S4B 116.4(7) . . ?
C6B C5B S5B 125.7(9) . . ?
C6B C5B S3B 117.2(9) . . ?
S5B C5B S3B 117.1(7) . . ?
C5B C6B S6B 129.4(9) . . ?
C5B C6B S4B 115.2(9) . . ?
S6B C6B S4B 115.4(7) . . ?
C8B C7B C9B 112.6(9) . . ?
C8B C7B S5B 113.4(6) . . ?
C9B C7B S5B 103.1(7) . . ?
C8B C7B H7B 109.2 . . ?
C9B C7B H7B 109.2 . . ?
S5B C7B H7B 109.2 . . ?
C7B C8B C10B 114.0(8) . . ?
C7B C8B S6B 112.1(6) . . ?
C10B C8B S6B 103.4(7) . . ?
C7B C8B H8B 109.0 . . ?
C10B C8B H8B 109.0 . . ?
S6B C8B H8B 109.0 . . ?
C7B C9B H9B1 109.5 . . ?
C7B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C1B S1B C3B 93.6(7) . . ?
C2B S2B C3B 95.8(7) . . ?
C4B S3B C5B 96.2(6) . . ?
C4B S4B C6B 94.9(6) . . ?
C5B S5B C7B 105.0(5) . . ?
C6B S6B C8B 101.1(5) . . ?
F4 As1 F5 90.6(6) . . ?
F4 As1 F1 88.6(6) . . ?
F5 As1 F1 91.6(5) . . ?
F4 As1 F3 176.0(8) . . ?
F5 As1 F3 91.4(5) . . ?
F1 As1 F3 94.8(6) . . ?
F4 As1 F2 86.2(6) . . ?
F5 As1 F2 90.2(6) . . ?
F1 As1 F2 174.5(8) . . ?
F3 As1 F2 90.3(6) . . ?
F4 As1 F6 90.3(5) . . ?
F5 As1 F6 178.9(7) . . ?
F1 As1 F6 87.7(5) . . ?
F3 As1 F6 87.7(5) . . ?
F2 As1 F6 90.6(5) . . ?

_refine_diff_density_max         0.329
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-4

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

data_[(rac)-1]2SbF6
_database_code_depnum_ccdc_archive 'CCDC 1498585'
_audit_update_record             
;
2016-09-14 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C10 H10 S6), F6 Sb'
_chemical_formula_sum            'C20 H20 F6 S12 Sb'
_chemical_formula_weight         880.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   6.6221(4)
_cell_length_b                   8.4850(4)
_cell_length_c                   15.3114(9)
_cell_angle_alpha                87.078(5)
_cell_angle_beta                 77.556(5)
_cell_angle_gamma                68.221(4)
_cell_volume                     779.75(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4378
_cell_measurement_theta_min      1.36
_cell_measurement_theta_max      27.49

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_F_000             437
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.738
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            17291
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.586
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3570
_reflns_number_gt                2414
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Collect (Hooft, 2008)'
_computing_cell_refinement       'Dirax (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+0.6119P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3570
_refine_ls_number_parameters     197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9948(7) 0.0650(5) 0.7187(2) 0.0616(10) Uani 1 1 d . . . . .
H1 H 1.0849 0.0474 0.7599 0.074 Uiso 1 1 calc R U . . .
C2 C 0.8420(7) -0.0027(5) 0.7287(2) 0.0616(10) Uani 1 1 d . . . . .
H2 H 0.8205 -0.0695 0.7772 0.074 Uiso 1 1 calc R U . . .
C3 C 0.8083(5) 0.1662(4) 0.58580(19) 0.0384(7) Uani 1 1 d . . . . .
C4 C 0.7451(5) 0.2436(4) 0.51018(19) 0.0379(7) Uani 1 1 d . . . . .
C5 C 0.7254(5) 0.4044(4) 0.36272(19) 0.0383(7) Uani 1 1 d . . . . .
C6 C 0.5697(5) 0.3342(4) 0.37212(19) 0.0374(7) Uani 1 1 d . . . . .
C7A C 0.5998(16) 0.5538(12) 0.2065(5) 0.049(2) Uani 0.675(15) 1 d . . P A 1
H7A H 0.4629 0.6501 0.2303 0.059 Uiso 0.675(15) 1 calc R U P A 1
C7B C 0.704(3) 0.459(2) 0.1836(7) 0.038(4) Uani 0.325(15) 1 d . . P A 2
H7B H 0.7992 0.3444 0.1600 0.046 Uiso 0.325(15) 1 calc R U P A 2
C8A C 0.5425(16) 0.4032(13) 0.1958(4) 0.0450(18) Uani 0.675(15) 1 d . . P A 1
H8A H 0.6804 0.3064 0.1739 0.054 Uiso 0.675(15) 1 calc R U P A 1
C8B C 0.450(3) 0.487(2) 0.2108(9) 0.042(3) Uani 0.325(15) 1 d . . P A 2
H8B H 0.3580 0.6061 0.2276 0.051 Uiso 0.325(15) 1 calc R U P A 2
C9 C 0.7170(8) 0.6020(7) 0.1140(3) 0.0885(15) Uani 1 1 d . . . . .
H9A H 0.7568 0.5121 0.0706 0.133 Uiso 0.675(15) 1 calc R U P A 1
H9B H 0.8487 0.6185 0.1208 0.133 Uiso 0.675(15) 1 calc R U P A 1
H9C H 0.6170 0.7049 0.0943 0.133 Uiso 0.675(15) 1 calc R U P A 1
H9D H 0.7409 0.5585 0.0545 0.133 Uiso 0.325(15) 1 calc R U P A 2
H9E H 0.8378 0.6355 0.1188 0.133 Uiso 0.325(15) 1 calc R U P A 2
H9F H 0.5799 0.6986 0.1267 0.133 Uiso 0.325(15) 1 calc R U P A 2
C10 C 0.3869(7) 0.4282(6) 0.1305(2) 0.0649(10) Uani 1 1 d . . . . .
H10A H 0.2611 0.5324 0.1459 0.097 Uiso 0.675(15) 1 calc R U P A 1
H10B H 0.3367 0.3350 0.1343 0.097 Uiso 0.675(15) 1 calc R U P A 1
H10C H 0.4659 0.4329 0.0706 0.097 Uiso 0.675(15) 1 calc R U P A 1
H10D H 0.4829 0.4409 0.0761 0.097 Uiso 0.325(15) 1 calc R U P A 2
H10E H 0.2352 0.4960 0.1288 0.097 Uiso 0.325(15) 1 calc R U P A 2
H10F H 0.4036 0.3111 0.1364 0.097 Uiso 0.325(15) 1 calc R U P A 2
S1 S 1.02273(15) 0.18777(12) 0.62616(6) 0.0525(2) Uani 1 1 d . . . . .
S2 S 0.68191(16) 0.03723(11) 0.64792(6) 0.0518(2) Uani 1 1 d . . . . .
S3 S 0.87554(14) 0.36912(10) 0.44742(5) 0.0447(2) Uani 1 1 d . . . . .
S4 S 0.53554(14) 0.21772(10) 0.46766(5) 0.0440(2) Uani 1 1 d . . . . .
S5 S 0.79643(16) 0.52730(12) 0.27582(6) 0.0549(2) Uani 1 1 d . . . . .
S6 S 0.39502(15) 0.34631(12) 0.29956(6) 0.0529(2) Uani 1 1 d . . . . .
F1 F -0.1782(7) 0.1974(4) -0.0425(2) 0.1565(16) Uani 1 1 d . . . . .
F2 F 0.2238(6) -0.0122(4) -0.10094(19) 0.1236(11) Uani 1 1 d . . . . .
F3 F -0.0928(8) -0.1281(5) -0.0650(2) 0.1574(15) Uani 1 1 d . . . . .
Sb1 Sb 0.0000 0.0000 0.0000 0.0894(2) Uani 1 2 d S . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.316(5) . ?
C1 S1 1.734(4) . ?
C1 H1 0.9300 . ?
C2 S2 1.739(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(4) . ?
C3 S1 1.736(3) . ?
C3 S2 1.742(3) . ?
C4 S3 1.739(3) . ?
C4 S4 1.740(3) . ?
C5 C6 1.350(4) . ?
C5 S5 1.741(3) . ?
C5 S3 1.748(3) . ?
C6 S6 1.743(3) . ?
C6 S4 1.745(3) . ?
C7A C8A 1.487(13) . ?
C7A C9 1.574(7) . ?
C7A S5 1.797(6) . ?
C7A H7A 0.9800 . ?
C7B C8B 1.58(3) . ?
C7B C9 1.584(13) . ?
C7B S5 1.848(10) . ?
C7B H7B 0.9800 . ?
C8A C10 1.538(7) . ?
C8A S6 1.821(6) . ?
C8A H8A 0.9800 . ?
C8B C10 1.539(14) . ?
C8B S6 1.829(13) . ?
C8B H8B 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 H9D 0.9600 . ?
C9 H9E 0.9600 . ?
C9 H9F 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 H10D 0.9600 . ?
C10 H10E 0.9600 . ?
C10 H10F 0.9600 . ?
F1 Sb1 1.837(3) . ?
F2 Sb1 1.874(3) . ?
F3 Sb1 1.849(3) . ?
Sb1 F1 1.837(3) 2 ?
Sb1 F3 1.849(3) 2 ?
Sb1 F2 1.874(3) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 117.9(3) . . ?
C2 C1 H1 121.0 . . ?
S1 C1 H1 121.0 . . ?
C1 C2 S2 117.6(3) . . ?
C1 C2 H2 121.2 . . ?
S2 C2 H2 121.2 . . ?
C4 C3 S1 122.4(2) . . ?
C4 C3 S2 122.6(2) . . ?
S1 C3 S2 115.05(17) . . ?
C3 C4 S3 122.3(2) . . ?
C3 C4 S4 122.6(2) . . ?
S3 C4 S4 115.10(16) . . ?
C6 C5 S5 127.9(2) . . ?
C6 C5 S3 116.8(2) . . ?
S5 C5 S3 115.34(17) . . ?
C5 C6 S6 127.5(2) . . ?
C5 C6 S4 117.2(2) . . ?
S6 C6 S4 115.25(17) . . ?
C8A C7A C9 110.9(7) . . ?
C8A C7A S5 115.9(6) . . ?
C9 C7A S5 102.9(4) . . ?
C8A C7A H7A 109.0 . . ?
C9 C7A H7A 109.0 . . ?
S5 C7A H7A 109.0 . . ?
C8B C7B C9 104.9(12) . . ?
C8B C7B S5 110.9(11) . . ?
C9 C7B S5 100.3(7) . . ?
C8B C7B H7B 113.2 . . ?
C9 C7B H7B 113.2 . . ?
S5 C7B H7B 113.2 . . ?
C7A C8A C10 113.8(7) . . ?
C7A C8A S6 113.1(7) . . ?
C10 C8A S6 104.0(4) . . ?
C7A C8A H8A 108.6 . . ?
C10 C8A H8A 108.6 . . ?
S6 C8A H8A 108.6 . . ?
C10 C8B C7B 107.5(13) . . ?
C10 C8B S6 103.6(8) . . ?
C7B C8B S6 111.9(12) . . ?
C10 C8B H8B 111.2 . . ?
C7B C8B H8B 111.2 . . ?
S6 C8B H8B 111.2 . . ?
C7A C9 H9A 109.5 . . ?
C7A C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7A C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7B C9 H9D 109.5 . . ?
C7B C9 H9E 109.5 . . ?
H9D C9 H9E 109.5 . . ?
C7B C9 H9F 109.5 . . ?
H9D C9 H9F 109.5 . . ?
H9E C9 H9F 109.5 . . ?
C8A C10 H10A 109.5 . . ?
C8A C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8A C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8B C10 H10D 109.5 . . ?
C8B C10 H10E 109.5 . . ?
H10D C10 H10E 109.5 . . ?
C8B C10 H10F 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C1 S1 C3 94.75(17) . . ?
C2 S2 C3 94.61(17) . . ?
C4 S3 C5 95.46(14) . . ?
C4 S4 C6 95.37(14) . . ?
C5 S5 C7A 104.1(2) . . ?
C5 S5 C7B 101.7(4) . . ?
C6 S6 C8A 101.7(2) . . ?
C6 S6 C8B 106.3(4) . . ?
F1 Sb1 F1 180.0 . 2 ?
F1 Sb1 F3 88.93(19) . 2 ?
F1 Sb1 F3 91.07(19) 2 2 ?
F1 Sb1 F3 91.07(19) . . ?
F1 Sb1 F3 88.93(19) 2 . ?
F3 Sb1 F3 180.0 2 . ?
F1 Sb1 F2 91.77(15) . 2 ?
F1 Sb1 F2 88.23(15) 2 2 ?
F3 Sb1 F2 87.62(17) 2 2 ?
F3 Sb1 F2 92.38(17) . 2 ?
F1 Sb1 F2 88.23(15) . . ?
F1 Sb1 F2 91.77(15) 2 . ?
F3 Sb1 F2 92.38(17) 2 . ?
F3 Sb1 F2 87.62(17) . . ?
F2 Sb1 F2 180.0 2 . ?

_refine_diff_density_max         0.462
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.070

_shelxl_version_number           2013-4

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

data_[(S,S)-1]2SbF6
_database_code_depnum_ccdc_archive 'CCDC 1498586'
_audit_update_record             
;
2016-09-14 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C10 H10 S6), Sb F6'
_chemical_formula_sum            'C20 H20 F6 S12 Sb'
_chemical_formula_weight         880.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.6529(7)
_cell_length_b                   8.4663(3)
_cell_length_c                   15.2766(11)
_cell_angle_alpha                87.151(6)
_cell_angle_beta                 77.495(7)
_cell_angle_gamma                68.478(7)
_cell_volume                     781.06(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4846
_cell_measurement_theta_min      1.36
_cell_measurement_theta_max      27.00

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_F_000             437
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.736
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5337
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            16255
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.826
_diffrn_reflns_theta_max         27.011
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6507
_reflns_number_gt                4523
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.995

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

_computing_data_collection       'Collect (Hooft, 2008)'
_computing_cell_refinement       'Dirax (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²+1.2877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.24(7)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         6507
_refine_ls_number_parameters     357
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1523
_refine_ls_wR_factor_gt          0.1354
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.022(4) 0.927(3) 0.2808(16) 0.068(6) Uani 1 1 d . . . . .
H1A H -0.0584 0.9395 0.2366 0.082 Uiso 1 1 calc R U . . .
C2A C 0.181(4) 1.004(3) 0.2740(13) 0.082(8) Uani 1 1 d . . . . .
H2A H 0.2042 1.0748 0.2274 0.099 Uiso 1 1 calc R U . . .
C3A C 0.202(3) 0.834(2) 0.4113(12) 0.047(5) Uani 1 1 d . . . . .
C4A C 0.267(2) 0.7481(18) 0.4855(8) 0.024(3) Uani 1 1 d . . . . .
C5A C 0.282(3) 0.591(2) 0.6361(10) 0.055(5) Uani 1 1 d . . . . .
C6A C 0.432(3) 0.662(2) 0.6293(10) 0.032(3) Uani 1 1 d . . . . .
C7A C 0.315(2) 0.5289(19) 0.8145(8) 0.052(3) Uani 1 1 d . . . . .
H7A H 0.2220 0.6480 0.8303 0.062 Uiso 1 1 calc R U . . .
C8A C 0.540(2) 0.521(2) 0.7898(8) 0.052(3) Uani 1 1 d . . . . .
H8A H 0.6303 0.4028 0.7709 0.062 Uiso 1 1 calc R U . . .
C9A C 0.254(4) 0.425(4) 0.8918(19) 0.097(8) Uani 1 1 d . . . . .
H9A1 H 0.3250 0.3059 0.8751 0.146 Uiso 1 1 calc R U . . .
H9A2 H 0.0964 0.4540 0.9060 0.146 Uiso 1 1 calc R U . . .
H9A3 H 0.3009 0.4474 0.9433 0.146 Uiso 1 1 calc R U . . .
C10A C 0.635(3) 0.565(3) 0.8707(11) 0.064(6) Uani 1 1 d . . . . .
H10A H 0.5470 0.6783 0.8938 0.095 Uiso 1 1 calc R U . . .
H10B H 0.7856 0.5564 0.8484 0.095 Uiso 1 1 calc R U . . .
H10C H 0.6303 0.4860 0.9177 0.095 Uiso 1 1 calc R U . . .
S1A S -0.0157(8) 0.8091(7) 0.3753(3) 0.0546(13) Uani 1 1 d . . . . .
S2A S 0.3187(8) 0.9620(6) 0.3521(3) 0.0545(12) Uani 1 1 d . . . . .
S3A S 0.1283(8) 0.6294(6) 0.5511(3) 0.0475(11) Uani 1 1 d . . . . .
S4A S 0.4702(7) 0.7798(6) 0.5335(3) 0.0475(11) Uani 1 1 d . . . . .
S5A S 0.2178(9) 0.4638(7) 0.7242(4) 0.0576(13) Uani 1 1 d . . . . .
S6A S 0.6125(8) 0.6509(8) 0.6977(4) 0.0611(15) Uani 1 1 d . . . . .
C1B C 1.018(4) 0.056(3) 0.7181(12) 0.057(5) Uani 1 1 d . . . . .
H1B H 1.1165 0.0305 0.7563 0.068 Uiso 1 1 calc R U . . .
C2B C 0.858(3) 0.000(2) 0.7286(13) 0.054(5) Uani 1 1 d . . . . .
H2B H 0.8310 -0.0607 0.7795 0.065 Uiso 1 1 calc R U . . .
C3B C 0.820(3) 0.165(2) 0.5827(11) 0.036(4) Uani 1 1 d . . . . .
C4B C 0.764(3) 0.233(2) 0.5003(13) 0.054(5) Uani 1 1 d . . . . .
C5B C 0.728(2) 0.4057(19) 0.3619(10) 0.037(4) Uani 1 1 d . . . . .
C6B C 0.568(3) 0.333(3) 0.3750(12) 0.046(5) Uani 1 1 d . . . . .
C7B C 0.609(2) 0.5554(17) 0.2061(8) 0.046(3) Uani 1 1 d . . . . .
H7B H 0.4700 0.6464 0.2325 0.055 Uiso 1 1 calc R U . . .
C8B C 0.559(2) 0.3922(15) 0.1874(10) 0.050(3) Uani 1 1 d . . . . .
H8B H 0.6950 0.2953 0.1643 0.060 Uiso 1 1 calc R U . . .
C9B C 0.704(3) 0.609(3) 0.1145(12) 0.063(5) Uani 1 1 d . . . . .
H9B1 H 0.7966 0.5099 0.0775 0.095 Uiso 1 1 calc R U . . .
H9B2 H 0.7902 0.6751 0.1219 0.095 Uiso 1 1 calc R U . . .
H9B3 H 0.5854 0.6761 0.0865 0.095 Uiso 1 1 calc R U . . .
C10B C 0.401(3) 0.423(3) 0.1334(15) 0.063(6) Uani 1 1 d . . . . .
H10D H 0.2883 0.5332 0.1484 0.094 Uiso 1 1 calc R U . . .
H10E H 0.3347 0.3380 0.1440 0.094 Uiso 1 1 calc R U . . .
H10F H 0.4722 0.4173 0.0713 0.094 Uiso 1 1 calc R U . . .
S1B S 1.0319(7) 0.1850(7) 0.6260(3) 0.0538(13) Uani 1 1 d . . . . .
S2B S 0.6870(8) 0.0342(7) 0.6475(3) 0.0539(13) Uani 1 1 d . . . . .
S3B S 0.8793(7) 0.3691(6) 0.4447(3) 0.0459(11) Uani 1 1 d . . . . .
S4B S 0.5437(7) 0.2146(6) 0.4686(3) 0.0438(11) Uani 1 1 d . . . . .
S5B S 0.8013(9) 0.5262(8) 0.2757(3) 0.0583(14) Uani 1 1 d . . . . .
S6B S 0.3995(8) 0.3461(7) 0.2992(3) 0.0524(13) Uani 1 1 d . . . . .
F1 F 0.089(4) 0.131(3) 0.0652(12) 0.147(8) Uani 1 1 d . . . . .
F2 F -0.097(4) -0.130(2) -0.0659(16) 0.167(9) Uani 1 1 d . . . . .
F3 F 0.177(3) -0.192(3) 0.0390(15) 0.183(11) Uani 1 1 d . . . . .
F4 F -0.180(4) 0.201(2) -0.0440(13) 0.136(7) Uani 1 1 d . . . . .
F5 F 0.215(3) -0.011(2) -0.1021(9) 0.132(7) Uani 1 1 d . . . . .
F6 F -0.230(3) 0.011(2) 0.0998(12) 0.117(5) Uani 1 1 d . . . . .
Sb1 Sb 0.0006(6) -0.0001(3) -0.00023(18) 0.0895(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.41(3) . ?
C1A S1A 1.74(3) . ?
C1A H1A 0.9300 . ?
C2A S2A 1.61(2) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.38(2) . ?
C3A S2A 1.68(2) . ?
C3A S1A 1.741(17) . ?
C4A S3A 1.746(13) . ?
C4A S4A 1.774(13) . ?
C5A C6A 1.32(2) . ?
C5A S5A 1.760(16) . ?
C5A S3A 1.769(19) . ?
C6A S6A 1.730(16) . ?
C6A S4A 1.756(15) . ?
C7A C8A 1.434(19) . ?
C7A C9A 1.52(3) . ?
C7A S5A 1.832(14) . ?
C7A H7A 0.9800 . ?
C8A C10A 1.62(2) . ?
C8A S6A 1.834(13) . ?
C8A H8A 0.9800 . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C1B C2B 1.30(3) . ?
C1B S1B 1.75(2) . ?
C1B H1B 0.9300 . ?
C2B S2B 1.802(16) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.43(2) . ?
C3B S1B 1.747(16) . ?
C3B S2B 1.791(16) . ?
C4B S4B 1.701(18) . ?
C4B S3B 1.70(2) . ?
C5B C6B 1.39(2) . ?
C5B S5B 1.723(17) . ?
C5B S3B 1.729(12) . ?
C6B S4B 1.718(19) . ?
C6B S6B 1.753(17) . ?
C7B C9B 1.53(2) . ?
C7B C8B 1.587(16) . ?
C7B S5B 1.776(12) . ?
C7B H7B 0.9800 . ?
C8B C10B 1.420(19) . ?
C8B S6B 1.910(16) . ?
C8B H8B 0.9800 . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
F1 Sb1 1.851(15) . ?
F2 Sb1 1.88(2) . ?
F3 Sb1 1.781(16) . ?
F4 Sb1 1.878(14) . ?
F5 Sb1 1.848(15) . ?
F6 Sb1 1.896(19) . ?

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
C2A C1A S1A 117.3(13) . . ?
C2A C1A H1A 121.4 . . ?
S1A C1A H1A 121.4 . . ?
C1A C2A S2A 115.6(15) . . ?
C1A C2A H2A 122.2 . . ?
S2A C2A H2A 122.2 . . ?
C4A C3A S2A 124.7(12) . . ?
C4A C3A S1A 118.6(13) . . ?
S2A C3A S1A 116.8(11) . . ?
C3A C4A S3A 123.4(11) . . ?
C3A C4A S4A 121.9(11) . . ?
S3A C4A S4A 113.8(7) . . ?
C6A C5A S5A 125.5(13) . . ?
C6A C5A S3A 117.8(12) . . ?
S5A C5A S3A 116.7(10) . . ?
C5A C6A S6A 130.7(12) . . ?
C5A C6A S4A 117.0(12) . . ?
S6A C6A S4A 112.2(8) . . ?
C8A C7A C9A 118.8(14) . . ?
C8A C7A S5A 114.1(9) . . ?
C9A C7A S5A 102.4(14) . . ?
C8A C7A H7A 106.9 . . ?
C9A C7A H7A 106.9 . . ?
S5A C7A H7A 106.9 . . ?
C7A C8A C10A 114.9(12) . . ?
C7A C8A S6A 118.7(10) . . ?
C10A C8A S6A 104.1(11) . . ?
C7A C8A H8A 106.1 . . ?
C10A C8A H8A 106.1 . . ?
S6A C8A H8A 106.1 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C3A S1A C1A 91.5(9) . . ?
C2A S2A C3A 98.5(9) . . ?
C4A S3A C5A 95.5(7) . . ?
C6A S4A C4A 95.8(7) . . ?
C5A S5A C7A 102.0(8) . . ?
C6A S6A C8A 103.0(7) . . ?
C2B C1B S1B 114.0(14) . . ?
C2B C1B H1B 123.0 . . ?
S1B C1B H1B 123.0 . . ?
C1B C2B S2B 121.9(15) . . ?
C1B C2B H2B 119.0 . . ?
S2B C2B H2B 119.0 . . ?
C4B C3B S1B 124.4(12) . . ?
C4B C3B S2B 121.7(12) . . ?
S1B C3B S2B 113.8(9) . . ?
C3B C4B S4B 119.8(14) . . ?
C3B C4B S3B 120.3(13) . . ?
S4B C4B S3B 118.7(10) . . ?
C6B C5B S5B 130.2(10) . . ?
C6B C5B S3B 115.2(12) . . ?
S5B C5B S3B 114.6(8) . . ?
C5B C6B S4B 117.9(12) . . ?
C5B C6B S6B 124.0(13) . . ?
S4B C6B S6B 118.1(11) . . ?
C9B C7B C8B 105.9(13) . . ?
C9B C7B S5B 108.0(10) . . ?
C8B C7B S5B 115.8(9) . . ?
C9B C7B H7B 108.9 . . ?
C8B C7B H7B 108.9 . . ?
S5B C7B H7B 108.9 . . ?
C10B C8B C7B 113.8(12) . . ?
C10B C8B S6B 100.6(11) . . ?
C7B C8B S6B 105.8(9) . . ?
C10B C8B H8B 112.0 . . ?
C7B C8B H8B 112.0 . . ?
S6B C8B H8B 112.0 . . ?
C7B C9B H9B1 109.5 . . ?
C7B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C1B S1B C3B 98.2(9) . . ?
C3B S2B C2B 91.8(9) . . ?
C4B S3B C5B 94.1(8) . . ?
C4B S4B C6B 93.3(9) . . ?
C5B S5B C7B 104.8(6) . . ?
C6B S6B C8B 104.3(7) . . ?
F3 Sb1 F5 91.5(9) . . ?
F3 Sb1 F1 91.9(12) . . ?
F5 Sb1 F1 94.2(9) . . ?
F3 Sb1 F4 178.6(13) . . ?
F5 Sb1 F4 87.2(9) . . ?
F1 Sb1 F4 88.3(9) . . ?
F3 Sb1 F2 89.3(11) . . ?
F5 Sb1 F2 86.8(11) . . ?
F1 Sb1 F2 178.5(13) . . ?
F4 Sb1 F2 90.6(9) . . ?
F3 Sb1 F6 90.3(9) . . ?
F5 Sb1 F6 176.5(11) . . ?
F1 Sb1 F6 88.7(9) . . ?
F4 Sb1 F6 91.0(10) . . ?
F2 Sb1 F6 90.3(10) . . ?

_refine_diff_density_max         0.959
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.108

_shelxl_version_number           2013-4

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

data_[(S,S)-1]AsF6
_database_code_depnum_ccdc_archive 'CCDC 1498587'
_audit_update_record             
;
2016-09-14 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C10 H10 S6), As2 F12'
_chemical_formula_sum            'C20 H20 As2 F12 S12'
_chemical_formula_weight         1022.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   8.0663(7)
_cell_length_b                   16.177(2)
_cell_length_c                   14.023(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.231(7)
_cell_angle_gamma                90
_cell_volume                     1800.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3743
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      27.10

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_F_000             1012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.631
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            21426
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.476
_diffrn_reflns_theta_max         26.011
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             6637
_reflns_number_gt                4158
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_max     0.877
_reflns_Friedel_fraction_full    0.897

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

_computing_data_collection       'Collect (Hooft, 2008)'
_computing_cell_refinement       'Dirax (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0186P)²+1.9200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1547 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.002(13)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         6637
_refine_ls_number_parameters     415
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.0824
_refine_ls_wR_factor_gt          0.0690
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.6255(18) 0.6034(11) 0.4228(11) 0.068(5) Uani 1 1 d . . . . .
H1A H 0.5931 0.6431 0.4638 0.081 Uiso 1 1 calc R U . . .
C2A C 0.7074(18) 0.6231(11) 0.3513(13) 0.069(5) Uani 1 1 d . . . . .
H2A H 0.7338 0.6778 0.3406 0.083 Uiso 1 1 calc R U . . .
C3A C 0.6786(16) 0.4684(11) 0.3397(10) 0.052(4) Uani 1 1 d . . . . .
C4A C 0.6900(15) 0.3841(9) 0.3159(9) 0.042(4) Uani 1 1 d . . . . .
C5A C 0.6802(17) 0.2271(9) 0.3186(10) 0.049(4) Uani 1 1 d . . . . .
C6A C 0.7645(16) 0.2471(10) 0.2451(10) 0.050(4) Uani 1 1 d . . . . .
C7A C 0.7405(13) 0.0590(7) 0.2846(8) 0.062(3) Uani 1 1 d . . . . .
H7A H 0.7781 0.0114 0.3261 0.074 Uiso 1 1 calc R U . . .
C8A C 0.8997(13) 0.0937(7) 0.2550(8) 0.059(3) Uani 1 1 d . . . . .
H8A H 0.9443 0.0495 0.2190 0.071 Uiso 1 1 calc R U . . .
C9A C 0.6160(16) 0.0246(10) 0.2012(9) 0.096(5) Uani 1 1 d . . . . .
H9A1 H 0.5209 0.0023 0.2251 0.143 Uiso 1 1 calc R U . . .
H9A2 H 0.6687 -0.0183 0.1700 0.143 Uiso 1 1 calc R U . . .
H9A3 H 0.5790 0.0679 0.1556 0.143 Uiso 1 1 calc R U . . .
C10A C 1.0412(15) 0.1149(10) 0.3406(9) 0.077(4) Uani 1 1 d . . . . .
H10D H 1.1368 0.1361 0.3163 0.115 Uiso 1 1 calc R U . . .
H10E H 1.0733 0.0660 0.3781 0.115 Uiso 1 1 calc R U . . .
H10F H 1.0016 0.1559 0.3807 0.115 Uiso 1 1 calc R U . . .
S1A S 0.5841(4) 0.5006(3) 0.4341(2) 0.0583(11) Uani 1 1 d . . . . .
S2A S 0.7632(4) 0.5458(3) 0.2796(3) 0.0584(11) Uani 1 1 d . . . . .
S3A S 0.6087(4) 0.3079(3) 0.3786(2) 0.0547(10) Uani 1 1 d . . . . .
S4A S 0.7885(4) 0.3521(2) 0.2241(2) 0.0434(8) Uani 1 1 d . . . . .
S5A S 0.6414(7) 0.1290(3) 0.3597(4) 0.0929(17) Uani 1 1 d . . . . .
S6A S 0.8537(5) 0.1797(3) 0.1708(3) 0.0566(10) Uani 1 1 d . . . . .
C1B C 0.3018(18) 0.2293(11) 0.1413(11) 0.065(5) Uani 1 1 d . . . . .
H1B H 0.2754 0.1743 0.1510 0.078 Uiso 1 1 calc R U . . .
C2B C 0.3854(17) 0.2520(11) 0.0717(11) 0.063(4) Uani 1 1 d . . . . .
H2B H 0.4193 0.2131 0.0302 0.076 Uiso 1 1 calc R U . . .
C3B C 0.3290(15) 0.3864(9) 0.1541(10) 0.040(3) Uani 1 1 d . . . . .
C4B C 0.3203(15) 0.4678(10) 0.1785(9) 0.044(4) Uani 1 1 d . . . . .
C5B C 0.2454(15) 0.6067(9) 0.2543(9) 0.042(3) Uani 1 1 d . . . . .
C6B C 0.3180(19) 0.6285(10) 0.1777(10) 0.056(4) Uani 1 1 d . . . . .
C7B C 0.1806(14) 0.7741(6) 0.2852(7) 0.056(3) Uani 1 1 d . . . . .
H7B H 0.0853 0.8059 0.3005 0.067 Uiso 1 1 calc R U . . .
C8B C 0.1685(15) 0.7779(7) 0.1774(8) 0.069(3) Uani 1 1 d . . . . .
H8B H 0.1757 0.8366 0.1612 0.083 Uiso 1 1 calc R U . . .
C9B C 0.3404(16) 0.8158(10) 0.3390(8) 0.087(4) Uani 1 1 d . . . . .
H9B1 H 0.3421 0.8129 0.4076 0.130 Uiso 1 1 calc R U . . .
H9B2 H 0.3418 0.8726 0.3195 0.130 Uiso 1 1 calc R U . . .
H9B3 H 0.4376 0.7880 0.3238 0.130 Uiso 1 1 calc R U . . .
C10B C -0.0007(17) 0.7472(10) 0.1212(9) 0.094(5) Uani 1 1 d . . . . .
H10A H 0.0002 0.7500 0.0529 0.141 Uiso 1 1 calc R U . . .
H10B H -0.0899 0.7813 0.1364 0.141 Uiso 1 1 calc R U . . .
H10C H -0.0185 0.6910 0.1390 0.141 Uiso 1 1 calc R U . . .
S1B S 0.2451(4) 0.3084(3) 0.2128(3) 0.0565(11) Uani 1 1 d . . . . .
S2B S 0.4290(4) 0.3552(3) 0.0609(3) 0.0572(11) Uani 1 1 d . . . . .
S3B S 0.2245(4) 0.5013(3) 0.2732(2) 0.0452(9) Uani 1 1 d . . . . .
S4B S 0.3877(4) 0.5470(3) 0.1122(2) 0.0537(10) Uani 1 1 d . . . . .
S5B S 0.1626(5) 0.6698(3) 0.3338(3) 0.0603(11) Uani 1 1 d . . . . .
S6B S 0.3439(7) 0.7274(3) 0.1355(3) 0.0787(14) Uani 1 1 d . . . . .
F1 F 0.2988(11) 0.0583(8) 0.0057(7) 0.115(4) Uani 1 1 d . . . . .
F2 F -0.0334(13) -0.0574(7) 0.0456(8) 0.109(4) Uani 1 1 d . . . . .
F3 F 0.0701(10) -0.0050(8) -0.0959(5) 0.096(3) Uani 1 1 d . . . . .
F4 F 0.0138(14) 0.0847(6) 0.0255(7) 0.096(3) Uani 1 1 d . . . . .
F5 F 0.1961(11) 0.0090(10) 0.1464(5) 0.119(4) Uani 1 1 d . . . . .
F6 F 0.2578(15) -0.0841(7) 0.0250(8) 0.128(5) Uani 1 1 d . . . . .
As1 As 0.13374(16) -0.00002(8) 0.02514(9) 0.0498(4) Uani 1 1 d . . . . .
F7 F 0.2919(12) 0.2842(7) 0.4979(7) 0.096(3) Uani 1 1 d . . . . .
F8 F 0.0778(11) 0.3688(8) 0.4035(5) 0.109(4) Uani 1 1 d . . . . .
F9 F 0.0018(12) 0.2725(6) 0.5191(7) 0.096(3) Uani 1 1 d . . . . .
F10 F 0.2061(11) 0.3337(8) 0.6436(5) 0.109(4) Uani 1 1 d . . . . .
F11 F 0.2812(13) 0.4304(7) 0.5296(8) 0.104(4) Uani 1 1 d . . . . .
F12 F -0.0068(13) 0.4167(7) 0.5496(9) 0.113(4) Uani 1 1 d . . . . .
As2 As 0.14132(16) 0.35274(8) 0.52325(9) 0.0482(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.332(19) . ?
C1A S1A 1.710(18) . ?
C1A H1A 0.9300 . ?
C2A S2A 1.714(17) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.41(2) . ?
C3A S2A 1.716(17) . ?
C3A S1A 1.721(15) . ?
C4A S4A 1.709(13) . ?
C4A S3A 1.712(14) . ?
C5A C6A 1.371(18) . ?
C5A S3A 1.710(15) . ?
C5A S5A 1.735(16) . ?
C6A S4A 1.740(16) . ?
C6A S6A 1.748(15) . ?
C7A C9A 1.506(15) . ?
C7A C8A 1.525(15) . ?
C7A S5A 1.825(12) . ?
C7A H7A 0.9800 . ?
C8A C10A 1.541(15) . ?
C8A S6A 1.820(12) . ?
C8A H8A 0.9800 . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C1B C2B 1.333(19) . ?
C1B S1B 1.737(16) . ?
C1B H1B 0.9300 . ?
C2B S2B 1.719(18) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.366(19) . ?
C3B S1B 1.710(14) . ?
C3B S2B 1.728(14) . ?
C4B S4B 1.727(15) . ?
C4B S3B 1.737(14) . ?
C5B C6B 1.358(17) . ?
C5B S5B 1.731(13) . ?
C5B S3B 1.737(15) . ?
C6B S6B 1.731(16) . ?
C6B S4B 1.756(15) . ?
C7B C8B 1.499(13) . ?
C7B C9B 1.530(15) . ?
C7B S5B 1.834(11) . ?
C7B H7B 0.9800 . ?
C8B C10B 1.533(16) . ?
C8B S6B 1.818(13) . ?
C8B H8B 0.9800 . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C10B H10A 0.9600 . ?
C10B H10B 0.9600 . ?
C10B H10C 0.9600 . ?
F1 As1 1.693(10) . ?
F2 As1 1.703(10) . ?
F3 As1 1.686(7) . ?
F4 As1 1.678(9) . ?
F5 As1 1.692(7) . ?
F6 As1 1.688(10) . ?
F7 As2 1.728(10) . ?
F8 As2 1.687(7) . ?
F9 As2 1.712(9) . ?
F10 As2 1.704(7) . ?
F11 As2 1.680(10) . ?
F12 As2 1.670(10) . ?

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
C2A C1A S1A 115.6(13) . . ?
C2A C1A H1A 122.2 . . ?
S1A C1A H1A 122.2 . . ?
C1A C2A S2A 119.0(14) . . ?
C1A C2A H2A 120.5 . . ?
S2A C2A H2A 120.5 . . ?
C4A C3A S2A 122.7(11) . . ?
C4A C3A S1A 122.0(12) . . ?
S2A C3A S1A 115.2(10) . . ?
C3A C4A S4A 122.0(11) . . ?
C3A C4A S3A 121.9(11) . . ?
S4A C4A S3A 116.1(8) . . ?
C6A C5A S3A 116.4(12) . . ?
C6A C5A S5A 127.5(12) . . ?
S3A C5A S5A 116.1(8) . . ?
C5A C6A S4A 116.3(12) . . ?
C5A C6A S6A 127.7(12) . . ?
S4A C6A S6A 116.0(8) . . ?
C9A C7A C8A 113.8(9) . . ?
C9A C7A S5A 112.2(9) . . ?
C8A C7A S5A 113.9(8) . . ?
C9A C7A H7A 105.3 . . ?
C8A C7A H7A 105.3 . . ?
S5A C7A H7A 105.3 . . ?
C7A C8A C10A 114.4(10) . . ?
C7A C8A S6A 111.9(8) . . ?
C10A C8A S6A 111.8(8) . . ?
C7A C8A H8A 106.0 . . ?
C10A C8A H8A 106.0 . . ?
S6A C8A H8A 106.0 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C8A C10A H10D 109.5 . . ?
C8A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C8A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C1A S1A C3A 95.9(8) . . ?
C2A S2A C3A 94.3(7) . . ?
C5A S3A C4A 96.0(6) . . ?
C4A S4A C6A 95.1(7) . . ?
C5A S5A C7A 104.6(6) . . ?
C6A S6A C8A 98.6(6) . . ?
C2B C1B S1B 116.1(14) . . ?
C2B C1B H1B 122.0 . . ?
S1B C1B H1B 122.0 . . ?
C1B C2B S2B 118.0(13) . . ?
C1B C2B H2B 121.0 . . ?
S2B C2B H2B 121.0 . . ?
C4B C3B S1B 123.2(11) . . ?
C4B C3B S2B 121.5(11) . . ?
S1B C3B S2B 115.3(9) . . ?
C3B C4B S4B 123.0(11) . . ?
C3B C4B S3B 122.8(11) . . ?
S4B C4B S3B 113.9(9) . . ?
C6B C5B S5B 128.7(12) . . ?
C6B C5B S3B 116.3(10) . . ?
S5B C5B S3B 114.9(7) . . ?
C5B C6B S6B 127.3(12) . . ?
C5B C6B S4B 116.2(12) . . ?
S6B C6B S4B 116.5(8) . . ?
C8B C7B C9B 112.2(9) . . ?
C8B C7B S5B 114.7(8) . . ?
C9B C7B S5B 109.8(8) . . ?
C8B C7B H7B 106.6 . . ?
C9B C7B H7B 106.6 . . ?
S5B C7B H7B 106.6 . . ?
C7B C8B C10B 113.4(11) . . ?
C7B C8B S6B 113.1(8) . . ?
C10B C8B S6B 111.1(9) . . ?
C7B C8B H8B 106.2 . . ?
C10B C8B H8B 106.2 . . ?
S6B C8B H8B 106.2 . . ?
C7B C9B H9B1 109.5 . . ?
C7B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C8B C10B H10A 109.5 . . ?
C8B C10B H10B 109.5 . . ?
H10A C10B H10B 109.5 . . ?
C8B C10B H10C 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C3B S1B C1B 95.6(7) . . ?
C2B S2B C3B 95.0(7) . . ?
C4B S3B C5B 97.0(7) . . ?
C4B S4B C6B 96.6(7) . . ?
C5B S5B C7B 103.8(6) . . ?
C6B S6B C8B 99.0(7) . . ?
F4 As1 F3 88.3(5) . . ?
F4 As1 F6 178.9(6) . . ?
F3 As1 F6 92.0(6) . . ?
F4 As1 F5 89.7(6) . . ?
F3 As1 F5 177.8(7) . . ?
F6 As1 F5 90.0(6) . . ?
F4 As1 F1 90.9(6) . . ?
F3 As1 F1 88.4(5) . . ?
F6 As1 F1 88.0(6) . . ?
F5 As1 F1 90.7(5) . . ?
F4 As1 F2 88.3(6) . . ?
F3 As1 F2 92.0(5) . . ?
F6 As1 F2 92.8(6) . . ?
F5 As1 F2 88.9(5) . . ?
F1 As1 F2 179.1(6) . . ?
F12 As2 F11 91.4(6) . . ?
F12 As2 F8 91.3(6) . . ?
F11 As2 F8 91.2(6) . . ?
F12 As2 F10 89.9(6) . . ?
F11 As2 F10 89.9(6) . . ?
F8 As2 F10 178.4(7) . . ?
F12 As2 F9 89.2(5) . . ?
F11 As2 F9 178.6(6) . . ?
F8 As2 F9 90.1(5) . . ?
F10 As2 F9 88.9(5) . . ?
F12 As2 F7 178.2(5) . . ?
F11 As2 F7 90.0(5) . . ?
F8 As2 F7 89.7(5) . . ?
F10 As2 F7 89.1(5) . . ?
F9 As2 F7 89.3(5) . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.077

_shelxl_version_number           2013-4

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

data_[(R,R)-1]AsF6
_database_code_depnum_ccdc_archive 'CCDC 1498588'
_audit_update_record             
;
2016-09-14 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C10 H10 S6), As2 F12'
_chemical_formula_sum            'C20 H20 As2 F12 S12'
_chemical_formula_weight         1022.92

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'
As As 0.0499 2.0058 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   8.0746(5)
_cell_length_b                   16.1837(7)
_cell_length_c                   14.0446(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.159(4)
_cell_angle_gamma                90
_cell_volume                     1806.53(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3162
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      27.15

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_F_000             1012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    2.622
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5775
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            20664
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.473
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7033
_reflns_number_gt                3847
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.989

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

_computing_data_collection       'Collect (Hooft, 2008)'
_computing_cell_refinement       'Dirax (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²+1.5446P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1427 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.025(15)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         7033
_refine_ls_number_parameters     415
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.7120(19) 0.3803(12) 0.3512(15) 0.074(6) Uani 1 1 d . . . . .
H1A H 0.7432 0.3261 0.3412 0.088 Uiso 1 1 calc R U . . .
C2A C 0.629(2) 0.3963(11) 0.4203(12) 0.069(6) Uani 1 1 d . . . . .
H2A H 0.5965 0.3554 0.4596 0.083 Uiso 1 1 calc R U . . .
C3A C 0.6768(17) 0.5324(12) 0.3387(12) 0.052(5) Uani 1 1 d . . . . .
C4A C 0.6902(17) 0.6150(10) 0.3138(11) 0.042(4) Uani 1 1 d . . . . .
C5A C 0.6818(19) 0.7727(11) 0.3201(12) 0.054(5) Uani 1 1 d . . . . .
C6A C 0.7645(19) 0.7519(12) 0.2451(11) 0.056(5) Uani 1 1 d . . . . .
C7A C 0.7397(15) 0.9400(9) 0.2839(10) 0.072(4) Uani 1 1 d . . . . .
H7A H 0.7766 0.9877 0.3252 0.086 Uiso 1 1 calc R U . . .
C8A C 0.8984(16) 0.9065(9) 0.2547(10) 0.068(4) Uani 1 1 d . . . . .
H8A H 0.9443 0.9508 0.2195 0.081 Uiso 1 1 calc R U . . .
C9A C 0.6139(17) 0.9755(12) 0.1981(11) 0.107(6) Uani 1 1 d . . . . .
H9A1 H 0.5139 0.9933 0.2203 0.160 Uiso 1 1 calc R U . . .
H9A2 H 0.5854 0.9336 0.1496 0.160 Uiso 1 1 calc R U . . .
H9A3 H 0.6641 1.0217 0.1710 0.160 Uiso 1 1 calc R U . . .
C10A C 1.0362(19) 0.8849(14) 0.3434(13) 0.100(6) Uani 1 1 d . . . . .
H10A H 1.1355 0.8659 0.3213 0.149 Uiso 1 1 calc R U . . .
H10B H 0.9955 0.8422 0.3808 0.149 Uiso 1 1 calc R U . . .
H10C H 1.0626 0.9332 0.3828 0.149 Uiso 1 1 calc R U . . .
S1A S 0.7630(5) 0.4546(3) 0.2806(3) 0.0665(15) Uani 1 1 d . . . . .
S2A S 0.5843(5) 0.5001(3) 0.4340(3) 0.0648(13) Uani 1 1 d . . . . .
S3A S 0.7881(4) 0.6479(3) 0.2247(3) 0.0468(11) Uani 1 1 d . . . . .
S4A S 0.6093(5) 0.6926(4) 0.3785(3) 0.0593(13) Uani 1 1 d . . . . .
S6A S 0.6414(8) 0.8712(4) 0.3587(5) 0.104(2) Uani 1 1 d . . . . .
5SA S 0.8528(6) 0.8203(3) 0.1711(3) 0.0644(13) Uani 1 1 d . . . . .
C1B C 0.306(2) 0.7721(12) 0.1415(12) 0.070(5) Uani 1 1 d . . . . .
H1B H 0.2849 0.8275 0.1527 0.084 Uiso 1 1 calc R U . . .
C2B C 0.3841(18) 0.7470(13) 0.0698(12) 0.070(6) Uani 1 1 d . . . . .
H2B H 0.4130 0.7848 0.0256 0.085 Uiso 1 1 calc R U . . .
C3B C 0.3285(18) 0.6141(11) 0.1524(11) 0.046(4) Uani 1 1 d . . . . .
C4B C 0.3222(17) 0.5306(12) 0.1769(11) 0.051(5) Uani 1 1 d . . . . .
C5B C 0.2456(17) 0.3931(10) 0.2532(11) 0.046(4) Uani 1 1 d . . . . .
C6B C 0.322(2) 0.3720(11) 0.1806(13) 0.063(5) Uani 1 1 d . . . . .
C7B C 0.1823(17) 0.2260(9) 0.2864(9) 0.070(4) Uani 1 1 d . . . . .
H7B H 0.0862 0.1947 0.3012 0.084 Uiso 1 1 calc R U . . .
C8B C 0.1689(19) 0.2220(9) 0.1792(11) 0.083(5) Uani 1 1 d . . . . .
H8B H 0.1773 0.1632 0.1637 0.099 Uiso 1 1 calc R U . . .
C9B C 0.337(2) 0.1829(13) 0.3399(11) 0.107(6) Uani 1 1 d . . . . .
H9B1 H 0.3390 0.1869 0.4083 0.161 Uiso 1 1 calc R U . . .
H9B2 H 0.4360 0.2088 0.3243 0.161 Uiso 1 1 calc R U . . .
H9B3 H 0.3348 0.1258 0.3212 0.161 Uiso 1 1 calc R U . . .
C10B C -0.006(2) 0.2509(14) 0.1230(13) 0.132(9) Uani 1 1 d . . . . .
H10D H -0.0067 0.2475 0.0547 0.199 Uiso 1 1 calc R U . . .
H10E H -0.0257 0.3071 0.1401 0.199 Uiso 1 1 calc R U . . .
H10F H -0.0926 0.2161 0.1397 0.199 Uiso 1 1 calc R U . . .
S1B S 0.2453(5) 0.6910(3) 0.2127(3) 0.0605(14) Uani 1 1 d . . . . .
S2B S 0.4298(5) 0.6442(4) 0.0610(3) 0.0627(13) Uani 1 1 d . . . . .
S3B S 0.2246(5) 0.4980(3) 0.2730(3) 0.0513(12) Uani 1 1 d . . . . .
S4B S 0.3895(5) 0.4526(3) 0.1127(3) 0.0610(14) Uani 1 1 d . . . . .
S5B S 0.1611(6) 0.3301(3) 0.3330(3) 0.0672(14) Uani 1 1 d . . . . .
S6B S 0.3451(8) 0.2725(3) 0.1357(4) 0.0893(18) Uani 1 1 d . . . . .
As1 As 0.13395(19) -0.00002(9) 0.02485(12) 0.0553(6) Uani 1 1 d . . . . .
F1 F 0.0714(12) 0.0038(9) -0.0970(6) 0.108(4) Uani 1 1 d . . . . .
F2 F 0.1965(13) -0.0096(11) 0.1451(6) 0.134(5) Uani 1 1 d . . . . .
F3 F 0.2592(17) 0.0832(8) 0.0251(9) 0.135(6) Uani 1 1 d . . . . .
F4 F 0.0151(17) -0.0844(7) 0.0244(8) 0.112(4) Uani 1 1 d . . . . .
F5 F -0.0314(14) 0.0557(8) 0.0464(9) 0.114(4) Uani 1 1 d . . . . .
F6 F 0.2983(13) -0.0597(10) 0.0058(9) 0.134(5) Uani 1 1 d . . . . .
As2 As 0.14134(18) 0.64716(9) 0.52287(11) 0.0537(5) Uani 1 1 d . . . . .
F7 F 0.0782(13) 0.6303(9) 0.4049(6) 0.119(4) Uani 1 1 d . . . . .
F8 F -0.0051(16) 0.5822(8) 0.5481(11) 0.136(5) Uani 1 1 d . . . . .
F9 F 0.0015(14) 0.7277(7) 0.5185(8) 0.103(4) Uani 1 1 d . . . . .
F10 F 0.2027(13) 0.6665(10) 0.6434(7) 0.119(5) Uani 1 1 d . . . . .
F11 F 0.2814(15) 0.5703(8) 0.5300(9) 0.119(4) Uani 1 1 d . . . . .
F12 F 0.2923(13) 0.7150(8) 0.4981(8) 0.104(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.30(2) . ?
C1A S1A 1.657(18) . ?
C1A H1A 0.9300 . ?
C2A S2A 1.736(19) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.39(2) . ?
C3A S1A 1.712(18) . ?
C3A S2A 1.724(16) . ?
C4A S3A 1.680(15) . ?
C4A S4A 1.744(15) . ?
C5A C6A 1.383(19) . ?
C5A S4A 1.693(17) . ?
C5A S6A 1.734(19) . ?
C6A S3A 1.724(19) . ?
C6A 5SA 1.754(17) . ?
C7A C8A 1.513(17) . ?
C7A C9A 1.543(19) . ?
C7A S6A 1.808(14) . ?
C7A H7A 0.9800 . ?
C8A C10A 1.556(19) . ?
C8A 5SA 1.819(15) . ?
C8A H8A 0.9800 . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C1B C2B 1.34(2) . ?
C1B S1B 1.770(18) . ?
C1B H1B 0.9300 . ?
C2B S2B 1.71(2) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.40(2) . ?
C3B S1B 1.708(16) . ?
C3B S2B 1.710(15) . ?
C4B S4B 1.696(18) . ?
C4B S3B 1.759(15) . ?
C5B C6B 1.328(19) . ?
C5B S3B 1.734(17) . ?
C5B S5B 1.741(15) . ?
C6B S6B 1.750(18) . ?
C6B S4B 1.757(18) . ?
C7B C8B 1.492(18) . ?
C7B C9B 1.511(19) . ?
C7B S5B 1.827(14) . ?
C7B H7B 0.9800 . ?
C8B C10B 1.56(2) . ?
C8B S6B 1.836(15) . ?
C8B H8B 0.9800 . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
As1 F4 1.668(10) . ?
As1 F2 1.682(9) . ?
As1 F5 1.682(11) . ?
As1 F3 1.684(10) . ?
As1 F1 1.698(9) . ?
As1 F6 1.700(12) . ?
As2 F8 1.667(12) . ?
As2 F7 1.668(9) . ?
As2 F11 1.673(12) . ?
As2 F10 1.707(9) . ?
As2 F9 1.718(10) . ?
As2 F12 1.721(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A C1A S1A 121.1(16) . . ?
C2A C1A H1A 119.4 . . ?
S1A C1A H1A 119.4 . . ?
C1A C2A S2A 114.9(14) . . ?
C1A C2A H2A 122.5 . . ?
S2A C2A H2A 122.5 . . ?
C4A C3A S1A 122.0(12) . . ?
C4A C3A S2A 123.3(14) . . ?
S1A C3A S2A 114.5(11) . . ?
C3A C4A S3A 124.0(12) . . ?
C3A C4A S4A 120.6(12) . . ?
S3A C4A S4A 115.4(9) . . ?
C6A C5A S4A 115.9(14) . . ?
C6A C5A S6A 127.2(14) . . ?
S4A C5A S6A 116.8(9) . . ?
C5A C6A S3A 116.5(13) . . ?
C5A C6A 5SA 126.8(15) . . ?
S3A C6A 5SA 116.7(8) . . ?
C8A C7A C9A 113.2(11) . . ?
C8A C7A S6A 114.6(11) . . ?
C9A C7A S6A 112.8(10) . . ?
C8A C7A H7A 105.0 . . ?
C9A C7A H7A 105.0 . . ?
S6A C7A H7A 105.0 . . ?
C7A C8A C10A 112.6(12) . . ?
C7A C8A 5SA 111.4(9) . . ?
C10A C8A 5SA 112.3(12) . . ?
C7A C8A H8A 106.7 . . ?
C10A C8A H8A 106.7 . . ?
5SA C8A H8A 106.7 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C1A S1A C3A 94.8(9) . . ?
C3A S2A C2A 94.6(9) . . ?
C4A S3A C6A 96.0(8) . . ?
C5A S4A C4A 96.0(7) . . ?
C5A S6A C7A 105.0(7) . . ?
C6A 5SA C8A 99.1(7) . . ?
C2B C1B S1B 114.3(16) . . ?
C2B C1B H1B 122.8 . . ?
S1B C1B H1B 122.8 . . ?
C1B C2B S2B 118.9(16) . . ?
C1B C2B H2B 120.5 . . ?
S2B C2B H2B 120.5 . . ?
C4B C3B S1B 123.2(12) . . ?
C4B C3B S2B 120.2(12) . . ?
S1B C3B S2B 116.5(10) . . ?
C3B C4B S4B 124.0(11) . . ?
C3B C4B S3B 121.3(13) . . ?
S4B C4B S3B 114.4(11) . . ?
C6B C5B S3B 116.5(12) . . ?
C6B C5B S5B 129.3(14) . . ?
S3B C5B S5B 114.2(9) . . ?
C5B C6B S6B 127.3(14) . . ?
C5B C6B S4B 117.2(13) . . ?
S6B C6B S4B 115.2(9) . . ?
C8B C7B C9B 112.9(12) . . ?
C8B C7B S5B 114.0(10) . . ?
C9B C7B S5B 111.6(11) . . ?
C8B C7B H7B 105.8 . . ?
C9B C7B H7B 105.8 . . ?
S5B C7B H7B 105.8 . . ?
C7B C8B C10B 113.2(15) . . ?
C7B C8B S6B 113.2(11) . . ?
C10B C8B S6B 112.5(12) . . ?
C7B C8B H8B 105.7 . . ?
C10B C8B H8B 105.7 . . ?
S6B C8B H8B 105.7 . . ?
C7B C9B H9B1 109.5 . . ?
C7B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C3B S1B C1B 95.1(8) . . ?
C3B S2B C2B 94.9(8) . . ?
C5B S3B C4B 95.8(8) . . ?
C4B S4B C6B 96.0(7) . . ?
C5B S5B C7B 103.7(7) . . ?
C6B S6B C8B 98.8(8) . . ?
F4 As1 F2 90.0(7) . . ?
F4 As1 F5 88.0(6) . . ?
F2 As1 F5 88.6(6) . . ?
F4 As1 F3 178.2(7) . . ?
F2 As1 F3 89.9(7) . . ?
F5 As1 F3 93.8(6) . . ?
F4 As1 F1 87.6(6) . . ?
F2 As1 F1 176.8(8) . . ?
F5 As1 F1 93.3(6) . . ?
F3 As1 F1 92.5(6) . . ?
F4 As1 F6 89.9(7) . . ?
F2 As1 F6 90.1(6) . . ?
F5 As1 F6 177.5(7) . . ?
F3 As1 F6 88.3(7) . . ?
F1 As1 F6 87.9(6) . . ?
F8 As2 F7 90.2(7) . . ?
F8 As2 F11 90.9(7) . . ?
F7 As2 F11 91.3(6) . . ?
F8 As2 F10 89.9(7) . . ?
F7 As2 F10 178.5(7) . . ?
F11 As2 F10 90.1(7) . . ?
F8 As2 F9 90.0(6) . . ?
F7 As2 F9 90.3(6) . . ?
F11 As2 F9 178.2(7) . . ?
F10 As2 F9 88.3(6) . . ?
F8 As2 F12 179.3(7) . . ?
F7 As2 F12 90.4(6) . . ?
F11 As2 F12 89.5(6) . . ?
F10 As2 F12 89.5(6) . . ?
F9 As2 F12 89.7(6) . . ?

_refine_diff_density_max         0.392
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.072

_shelxl_version_number           2013-4

