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

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

data_S150D4AuI2
_database_code_depnum_ccdc_archive 'CCDC 2018237'
loop_
_audit_author_name
_audit_author_address
'Isabel Cordeiro Santos'
;Centro de Ciencias e Tecnologias Nucleares, Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C13 H7 N S6), 0.5(I2 Au)'
_chemical_formula_sum            'C26 H14 Au0.50 I N2 S12'
_chemical_formula_weight         964.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   4.8480(2)
_cell_length_b                   5.7558(2)
_cell_length_c                   27.2970(12)
_cell_angle_alpha                89.436(3)
_cell_angle_beta                 89.331(2)
_cell_angle_gamma                84.313(2)
_cell_volume                     757.87(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2537
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.16

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.113
_exptl_crystal_F_000             468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.316
_shelx_estimated_absorpt_T_min   0.479
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5909
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.985
_diffrn_reflns_theta_max         25.340
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2740
_reflns_number_gt                2277
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury Macrae et al,2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_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)+(0.0123P)²+8.4371P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2740
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1224
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_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
Au1 Au 0.0000 0.5000 0.5000 0.0345(3) Uani 0.5 2 d S . P . .
I1 I 0.5000 0.5000 0.5000 0.0537(3) Uani 1 2 d S . P . .
S1 S -0.2250(4) -0.2186(3) 0.32439(7) 0.0214(4) Uani 1 1 d . . . . .
S2 S -0.0248(4) 0.2676(3) 0.38648(7) 0.0224(4) Uani 1 1 d . . . . .
S3 S 0.1335(4) -0.0688(3) 0.24568(7) 0.0168(4) Uani 1 1 d . . . . .
S4 S 0.3090(4) 0.3350(3) 0.29767(7) 0.0173(4) Uani 1 1 d . . . . .
S5 S 0.5218(4) 0.0510(3) 0.15289(6) 0.0153(4) Uani 1 1 d . . . . .
S6 S 0.6832(4) 0.4629(3) 0.20588(6) 0.0155(4) Uani 1 1 d . . . . .
N1 N 1.4830(14) 0.7476(11) 0.0421(3) 0.0261(15) Uani 1 1 d . . . . .
C1 C -0.3294(16) -0.1154(14) 0.3846(3) 0.0238(17) Uani 1 1 d . . . . .
H1A H -0.4916 0.0024 0.3814 0.029 Uiso 1 1 calc R U . . .
H1B H -0.3892 -0.2478 0.4041 0.029 Uiso 1 1 calc R U . . .
C2 C -0.1066(16) -0.0083(13) 0.4124(3) 0.0238(17) Uani 1 1 d . . . . .
H2A H 0.0635 -0.1188 0.4125 0.029 Uiso 1 1 calc R U . . .
H2B H -0.1683 0.0159 0.4468 0.029 Uiso 1 1 calc R U . . .
C3 C -0.0082(14) -0.0127(12) 0.3041(3) 0.0146(14) Uani 1 1 d . . . . .
C4 C 0.0682(14) 0.1742(11) 0.3276(3) 0.0134(14) Uani 1 1 d . . . . .
C5 C 0.3311(14) 0.1673(12) 0.2449(2) 0.0138(14) Uani 1 1 d . . . . .
C6 C 0.4926(14) 0.2210(12) 0.2056(3) 0.0154(15) Uani 1 1 d . . . . .
C7 C 0.7571(14) 0.2163(11) 0.1227(3) 0.0146(14) Uani 1 1 d . . . . .
C8 C 0.8353(14) 0.4079(11) 0.1485(3) 0.0138(14) Uani 1 1 d . . . . .
C9 C 0.8672(15) 0.1620(13) 0.0772(3) 0.0182(15) Uani 1 1 d . . . . .
H9 H 0.8143 0.0305 0.0602 0.022 Uiso 1 1 calc R U . . .
C10 C 1.0209(14) 0.5476(11) 0.1274(3) 0.0135(14) Uani 1 1 d . . . . .
H10 H 1.0724 0.6801 0.1443 0.016 Uiso 1 1 calc R U . . .
C11 C 1.0573(15) 0.3010(12) 0.0561(3) 0.0173(15) Uani 1 1 d . . . . .
H11 H 1.1347 0.2642 0.0246 0.021 Uiso 1 1 calc R U . . .
C12 C 1.1326(15) 0.4918(12) 0.0809(3) 0.0159(15) Uani 1 1 d . . . . .
C13 C 1.3298(15) 0.6342(12) 0.0591(3) 0.0167(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 I1 2.42400(10) 1_455 ?
Au1 I1 2.42400(10) . ?
I1 Au1 2.42400(10) 1_655 ?
S1 C3 1.743(7) . ?
S1 C1 1.804(8) . ?
S2 C4 1.740(7) . ?
S2 C2 1.810(7) . ?
S3 C5 1.738(7) . ?
S3 C3 1.748(7) . ?
S4 C5 1.738(7) . ?
S4 C4 1.750(7) . ?
S5 C6 1.743(7) . ?
S5 C7 1.750(7) . ?
S6 C8 1.741(7) . ?
S6 C6 1.746(7) . ?
N1 C13 1.129(9) . ?
C1 C2 1.510(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.344(10) . ?
C5 C6 1.372(10) . ?
C7 C9 1.373(10) . ?
C7 C8 1.400(10) . ?
C8 C10 1.382(9) . ?
C9 C11 1.396(10) . ?
C9 H9 0.9500 . ?
C10 C12 1.402(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.440(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Au1 I1 180.0 1_455 . ?
Au1 I1 Au1 180.0 1_655 . ?
C3 S1 C1 102.8(4) . . ?
C4 S2 C2 98.7(3) . . ?
C5 S3 C3 95.2(3) . . ?
C5 S4 C4 95.3(3) . . ?
C6 S5 C7 95.5(3) . . ?
C8 S6 C6 94.9(3) . . ?
C2 C1 S1 114.5(5) . . ?
C2 C1 H1A 108.6 . . ?
S1 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
S1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 S2 113.0(5) . . ?
C1 C2 H2A 109.0 . . ?
S2 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
S2 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 S1 128.9(6) . . ?
C4 C3 S3 117.3(5) . . ?
S1 C3 S3 113.8(4) . . ?
C3 C4 S2 128.0(5) . . ?
C3 C4 S4 116.9(5) . . ?
S2 C4 S4 114.9(4) . . ?
C6 C5 S3 123.0(5) . . ?
C6 C5 S4 121.7(5) . . ?
S3 C5 S4 115.3(4) . . ?
C5 C6 S5 122.1(5) . . ?
C5 C6 S6 121.6(5) . . ?
S5 C6 S6 116.3(4) . . ?
C9 C7 C8 120.9(6) . . ?
C9 C7 S5 123.3(6) . . ?
C8 C7 S5 115.8(5) . . ?
C10 C8 C7 119.6(6) . . ?
C10 C8 S6 122.9(5) . . ?
C7 C8 S6 117.5(5) . . ?
C7 C9 C11 119.7(7) . . ?
C7 C9 H9 120.2 . . ?
C11 C9 H9 120.2 . . ?
C8 C10 C12 119.3(6) . . ?
C8 C10 H10 120.3 . . ?
C12 C10 H10 120.3 . . ?
C12 C11 C9 119.8(7) . . ?
C12 C11 H11 120.1 . . ?
C9 C11 H11 120.1 . . ?
C11 C12 C10 120.7(6) . . ?
C11 C12 C13 119.7(6) . . ?
C10 C12 C13 119.6(6) . . ?
N1 C13 C12 179.4(8) . . ?

_refine_diff_density_max         1.046
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.147

####################################################################### 
# 
# 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_[D4AsF6]
_database_code_depnum_ccdc_archive 'CCDC 2018238'
loop_
_audit_author_name
_audit_author_address
'Isabel Cordeiro Santos'
;Centro de Ciencias e Tecnologias Nucleares, Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H14 As0.50 F3 N2 S12'
_chemical_formula_weight         833.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   4.8398(5)
_cell_length_b                   5.8172(6)
_cell_length_c                   28.1649(17)
_cell_angle_alpha                90.457(6)
_cell_angle_beta                 91.510(6)
_cell_angle_gamma                95.030(7)
_cell_volume                     789.59(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    641
_cell_measurement_theta_min      3.58
_cell_measurement_theta_max      20.74

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_F_000             420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.393
_shelx_estimated_absorpt_T_min   0.768
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6264
_diffrn_reflns_av_unetI/netI     0.1600
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.516
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             2939
_reflns_number_gt                1504
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1162P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2939
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1878
_refine_ls_R_factor_gt           0.0934
_refine_ls_wR_factor_ref         0.2497
_refine_ls_wR_factor_gt          0.2207
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
As1 As 0.5000 1.0000 0.5000 0.127(3) Uani 0.5 2 d S . P . .
S6 S 0.5499(5) 0.4496(4) 0.14769(8) 0.0232(6) Uani 1 1 d . . . . .
S2 S -0.1680(6) 0.7187(4) 0.31377(10) 0.0383(8) Uani 1 1 d . . . . .
S1 S 0.0521(7) 0.2389(5) 0.37356(10) 0.0437(9) Uani 1 1 d . . . . .
S3 S 0.3657(5) 0.1700(4) 0.28752(9) 0.0295(7) Uani 1 1 d . . . . .
S4 S 0.1799(5) 0.5711(4) 0.23727(8) 0.0271(7) Uani 1 1 d . . . . .
S5 S 0.7215(5) 0.0403(4) 0.19900(8) 0.0244(7) Uani 1 1 d . . . . .
N1 N 1.4903(19) -0.2471(14) 0.0399(3) 0.035(2) Uani 1 1 d . . . . .
C3 C 0.131(2) 0.3293(16) 0.3169(3) 0.028(2) Uani 1 1 d . . . . .
C1 C -0.037(4) 0.518(3) 0.3972(5) 0.086(5) Uani 1 1 d . . . . .
H1A H -0.0976 0.4940 0.4302 0.103 Uiso 1 1 calc R U . . .
H1B H 0.1347 0.6241 0.3987 0.103 Uiso 1 1 calc R U . . .
C9 C 1.0434(18) -0.0454(15) 0.1231(3) 0.020(2) Uani 1 1 d . . . . .
H9 H 1.0949 -0.1785 0.1393 0.024 Uiso 1 1 calc R U . . .
C2 C -0.246(4) 0.631(2) 0.3719(5) 0.074(5) Uani 1 1 d . . . . .
H2A H -0.2853 0.7687 0.3906 0.089 Uiso 1 1 calc R U . . .
H2B H -0.4177 0.5253 0.3705 0.089 Uiso 1 1 calc R U . . .
C7 C 0.8646(19) 0.0939(14) 0.1434(3) 0.021(2) Uani 1 1 d . . . . .
C10 C 0.8787(18) 0.3382(15) 0.0744(3) 0.0190(14) Uani 1 1 d . . . . .
H10 H 0.8210 0.4679 0.0578 0.023 Uiso 1 1 calc R U . . .
C6 C 0.528(2) 0.2819(15) 0.1989(3) 0.022(2) Uani 1 1 d . . . . .
C11 C 1.1493(18) 0.0085(14) 0.0788(3) 0.019(2) Uani 1 1 d . . . . .
C4 C 0.042(2) 0.5162(16) 0.2942(3) 0.027(2) Uani 1 1 d . . . . .
C8 C 0.7778(18) 0.2853(15) 0.1193(3) 0.019(2) Uani 1 1 d . . . . .
C12 C 1.0632(17) 0.2005(15) 0.0543(3) 0.0190(14) Uani 1 1 d . . . . .
H12 H 1.1324 0.2357 0.0237 0.023 Uiso 1 1 calc R U . . .
C13 C 1.339(2) -0.1336(15) 0.0570(3) 0.024(2) Uani 1 1 d . . . . .
C5 C 0.376(2) 0.3335(15) 0.2362(3) 0.023(2) Uani 1 1 d . . . . .
F1 F 0.656(8) 0.757(4) 0.5035(7) 0.173(13) Uani 0.5 1 d . . P . .
F2 F 0.621(11) 0.989(7) 0.4528(10) 0.31(3) Uani 0.5 1 d . . P . .
F3 F 0.248(12) 0.803(8) 0.4897(12) 0.33(3) Uani 0.5 1 d . . 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
As1 F2 1.47(3) 2_676 ?
As1 F2 1.47(3) . ?
As1 F3 1.62(4) 2_676 ?
As1 F3 1.62(4) . ?
As1 F1 1.66(2) 2_676 ?
As1 F1 1.66(2) . ?
S6 C8 1.728(8) . ?
S6 C6 1.748(9) . ?
S2 C4 1.719(9) . ?
S2 C2 1.761(12) . ?
S1 C3 1.725(10) . ?
S1 C1 1.839(15) . ?
S3 C5 1.736(9) . ?
S3 C3 1.748(9) . ?
S4 C5 1.744(9) . ?
S4 C4 1.774(9) . ?
S5 C7 1.749(9) . ?
S5 C6 1.755(9) . ?
N1 C13 1.141(11) . ?
C3 C4 1.362(13) . ?
C1 C2 1.43(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C9 C7 1.368(12) . ?
C9 C11 1.391(11) . ?
C9 H9 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C7 C8 1.399(12) . ?
C10 C12 1.380(11) . ?
C10 C8 1.395(11) . ?
C10 H10 0.9500 . ?
C6 C5 1.347(12) . ?
C11 C12 1.405(11) . ?
C11 C13 1.435(12) . ?
C12 H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 As1 F2 180(4) 2_676 . ?
F2 As1 F3 96(2) 2_676 2_676 ?
F2 As1 F3 84(2) . 2_676 ?
F2 As1 F3 84(2) 2_676 . ?
F2 As1 F3 96(2) . . ?
F3 As1 F3 180.0 2_676 . ?
F2 As1 F1 78.5(17) 2_676 2_676 ?
F2 As1 F1 101.5(17) . 2_676 ?
F3 As1 F1 77(2) 2_676 2_676 ?
F3 As1 F1 103(2) . 2_676 ?
F2 As1 F1 101.5(17) 2_676 . ?
F2 As1 F1 78.5(17) . . ?
F3 As1 F1 103(2) 2_676 . ?
F3 As1 F1 77(2) . . ?
F1 As1 F1 180.00(3) 2_676 . ?
C8 S6 C6 95.5(4) . . ?
C4 S2 C2 103.6(6) . . ?
C3 S1 C1 97.5(6) . . ?
C5 S3 C3 96.1(4) . . ?
C5 S4 C4 95.9(4) . . ?
C7 S5 C6 95.3(4) . . ?
C4 C3 S1 127.0(7) . . ?
C4 C3 S3 117.5(7) . . ?
S1 C3 S3 115.4(6) . . ?
C2 C1 S1 117.4(11) . . ?
C2 C1 H1A 107.9 . . ?
S1 C1 H1A 107.9 . . ?
C2 C1 H1B 107.9 . . ?
S1 C1 H1B 107.9 . . ?
H1A C1 H1B 107.2 . . ?
C7 C9 C11 119.7(8) . . ?
C7 C9 H9 120.1 . . ?
C11 C9 H9 120.1 . . ?
C1 C2 S2 116.4(11) . . ?
C1 C2 H2A 108.2 . . ?
S2 C2 H2A 108.2 . . ?
C1 C2 H2B 108.2 . . ?
S2 C2 H2B 108.2 . . ?
H2A C2 H2B 107.3 . . ?
C9 C7 C8 120.9(8) . . ?
C9 C7 S5 123.0(7) . . ?
C8 C7 S5 116.0(7) . . ?
C12 C10 C8 119.5(8) . . ?
C12 C10 H10 120.3 . . ?
C8 C10 H10 120.3 . . ?
C5 C6 S6 122.8(7) . . ?
C5 C6 S5 121.6(7) . . ?
S6 C6 S5 115.6(5) . . ?
C9 C11 C12 119.7(8) . . ?
C9 C11 C13 120.8(8) . . ?
C12 C11 C13 119.5(8) . . ?
C3 C4 S2 129.8(7) . . ?
C3 C4 S4 115.6(7) . . ?
S2 C4 S4 114.5(5) . . ?
C10 C8 C7 119.7(8) . . ?
C10 C8 S6 122.8(7) . . ?
C7 C8 S6 117.5(7) . . ?
C10 C12 C11 120.4(8) . . ?
C10 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
N1 C13 C11 179.6(10) . . ?
C6 C5 S3 122.1(7) . . ?
C6 C5 S4 122.9(7) . . ?
S3 C5 S4 114.9(5) . . ?

_refine_diff_density_max         0.681
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.144

