# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_TT42
_database_code_depnum_ccdc_archive 'CCDC 1546793'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-07-21 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         'C7 H6 As S2, Cl4 Ga'
_chemical_formula_sum            'C7 H6 As Cl4 Ga S2'
_chemical_formula_weight         440.68

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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           11
_space_group_name_H-M_alt        'P 21/m'
_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'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   11.409(4)
_cell_length_b                   7.015(2)
_cell_length_c                   17.742(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.483(3)
_cell_angle_gamma                90
_cell_volume                     1386.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8763
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.54

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.390
_shelx_estimated_absorpt_T_min   0.295
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2947
_exptl_absorpt_correction_T_max  0.8999
_exptl_absorpt_process_details   
;
sadabs, Bruker AXS, Madison, WI, UA
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15885
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.948
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3415
_reflns_number_gt                3151
_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)+(0.0237P)²+0.4876P] 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         3415
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0531
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.31372(3) 0.7500 0.74010(2) 0.03375(9) Uani 1 2 d S T P . .
S11 S 0.43691(6) 0.7500 0.84990(4) 0.02276(14) Uani 1 2 d S T P . .
S12 S 0.45076(7) 0.7500 0.67414(4) 0.02949(16) Uani 1 2 d S T P . .
C11 C 0.5743(2) 0.7500 0.82366(15) 0.0181(5) Uani 1 2 d S T P . .
C12 C 0.6798(2) 0.7500 0.88096(15) 0.0222(5) Uani 1 2 d S T P . .
H12 H 0.6755 0.7500 0.9338 0.027 Uiso 1 2 calc R U P . .
C13 C 0.7899(3) 0.7500 0.86117(17) 0.0259(6) Uani 1 2 d S T P . .
C14 C 0.7941(3) 0.7500 0.78263(17) 0.0283(6) Uani 1 2 d S T P . .
H14 H 0.8700 0.7500 0.7688 0.034 Uiso 1 2 calc R U P . .
C15 C 0.6925(3) 0.7500 0.72571(16) 0.0256(6) Uani 1 2 d S T P . .
H15 H 0.6976 0.7500 0.6730 0.031 Uiso 1 2 calc R U P . .
C16 C 0.5804(2) 0.7500 0.74582(15) 0.0204(5) Uani 1 2 d S T P . .
C17 C 0.9042(3) 0.7500 0.92275(19) 0.0383(8) Uani 1 2 d S T P . .
H17A H 0.9371 0.6205 0.9291 0.057 Uiso 0.5 1 calc R U P . .
H17B H 0.8869 0.7937 0.9717 0.057 Uiso 0.5 1 calc R U P . .
H17C H 0.9627 0.8358 0.9074 0.057 Uiso 0.5 1 calc R U P . .
As2 As 0.07875(2) 0.7500 0.41713(2) 0.02204(7) Uani 1 2 d S T P . .
S21 S 0.01049(6) 0.7500 0.29453(4) 0.02313(14) Uani 1 2 d S T P . .
S22 S 0.26406(6) 0.7500 0.40871(4) 0.02069(14) Uani 1 2 d S T P . .
C21 C 0.1407(2) 0.7500 0.25907(15) 0.0177(5) Uani 1 2 d S T P . .
C22 C 0.1320(2) 0.7500 0.17888(15) 0.0233(6) Uani 1 2 d S T P . .
H22 H 0.0554 0.7500 0.1447 0.028 Uiso 1 2 calc R U P . .
C23 C 0.2346(2) 0.7500 0.14978(15) 0.0221(5) Uani 1 2 d S T P . .
C24 C 0.3470(2) 0.7500 0.20159(15) 0.0236(6) Uani 1 2 d S T P . .
H24 H 0.4179 0.7500 0.1817 0.028 Uiso 1 2 calc R U P . .
C25 C 0.3571(2) 0.7500 0.27984(15) 0.0214(5) Uani 1 2 d S T P . .
H25 H 0.4340 0.7500 0.3137 0.026 Uiso 1 2 calc R U P . .
C26 C 0.2530(2) 0.7500 0.30967(14) 0.0173(5) Uani 1 2 d S T P . .
C27 C 0.2270(3) 0.7500 0.06424(16) 0.0332(7) Uani 1 2 d S T P . .
H27A H 0.2878 0.6635 0.0521 0.050 Uiso 0.5 1 calc R U P . .
H27B H 0.2413 0.8793 0.0473 0.050 Uiso 0.5 1 calc R U P . .
H27C H 0.1470 0.7073 0.0375 0.050 Uiso 0.5 1 calc R U P . .
Ga1 Ga 0.22540(3) 0.2500 0.51627(2) 0.01862(8) Uani 1 2 d S T P . .
Cl11 Cl 0.41046(7) 0.2500 0.50944(5) 0.0459(2) Uani 1 2 d S T P . .
Cl12 Cl 0.10686(6) 0.2500 0.40203(4) 0.02375(14) Uani 1 2 d S T P . .
Cl13 Cl 0.17791(5) 0.50115(6) 0.57557(3) 0.02512(11) Uani 1 1 d . . . . .
Ga2 Ga 1.28118(3) 0.2500 0.86116(2) 0.02282(8) Uani 1 2 d S T P . .
Cl21 Cl 1.44677(7) 0.2500 0.94638(4) 0.0542(3) Uani 1 2 d S T P . .
Cl22 Cl 1.32549(6) 0.2500 0.74769(4) 0.02637(15) Uani 1 2 d S T P . .
Cl23 Cl 1.17415(5) 0.49964(7) 0.87164(3) 0.03629(13) 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
As1 S11 2.1416(9) . ?
As1 S12 2.1459(9) . ?
S11 C11 1.729(3) . ?
S12 C16 1.730(3) . ?
C11 C12 1.398(4) . ?
C11 C16 1.398(3) . ?
C12 C13 1.375(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(4) . ?
C13 C17 1.509(4) . ?
C14 C15 1.363(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(4) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
As2 S21 2.1460(10) . ?
As2 S22 2.1514(10) . ?
S21 C21 1.734(3) . ?
S22 C26 1.734(3) . ?
C21 C26 1.396(3) . ?
C21 C22 1.405(4) . ?
C22 C23 1.377(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.408(4) . ?
C23 C27 1.501(4) . ?
C24 C25 1.368(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(4) . ?
C25 H25 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Ga1 Cl11 2.1408(11) . ?
Ga1 Cl12 2.1798(9) . ?
Ga1 Cl13 2.1797(7) . ?
Ga1 Cl13 2.1797(7) 4_565 ?
Ga2 Cl21 2.1494(10) . ?
Ga2 Cl23 2.1657(8) 4_565 ?
Ga2 Cl23 2.1658(8) . ?
Ga2 Cl22 2.1792(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
S11 As1 S12 94.81(4) . . ?
C11 S11 As1 102.12(9) . . ?
C16 S12 As1 101.95(10) . . ?
C12 C11 C16 120.0(2) . . ?
C12 C11 S11 119.5(2) . . ?
C16 C11 S11 120.5(2) . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 118.8(3) . . ?
C12 C13 C17 120.6(3) . . ?
C14 C13 C17 120.6(3) . . ?
C15 C14 C13 121.9(3) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C16 119.3(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C11 119.7(2) . . ?
C15 C16 S12 119.7(2) . . ?
C11 C16 S12 120.6(2) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S21 As2 S22 94.38(3) . . ?
C21 S21 As2 102.48(9) . . ?
C26 S22 As2 102.28(9) . . ?
C26 C21 C22 120.4(2) . . ?
C26 C21 S21 120.37(19) . . ?
C22 C21 S21 119.3(2) . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 118.9(2) . . ?
C22 C23 C27 120.7(3) . . ?
C24 C23 C27 120.3(3) . . ?
C25 C24 C23 121.8(3) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 119.4(2) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 119.5(2) . . ?
C21 C26 S22 120.49(19) . . ?
C25 C26 S22 120.0(2) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cl11 Ga1 Cl12 111.63(4) . . ?
Cl11 Ga1 Cl13 112.24(2) . . ?
Cl12 Ga1 Cl13 106.25(2) . . ?
Cl11 Ga1 Cl13 112.24(2) . 4_565 ?
Cl12 Ga1 Cl13 106.25(2) . 4_565 ?
Cl13 Ga1 Cl13 107.86(4) . 4_565 ?
Cl21 Ga2 Cl23 111.46(2) . 4_565 ?
Cl21 Ga2 Cl23 111.46(2) . . ?
Cl23 Ga2 Cl23 107.92(4) 4_565 . ?
Cl21 Ga2 Cl22 107.80(4) . . ?
Cl23 Ga2 Cl22 109.09(2) 4_565 . ?
Cl23 Ga2 Cl22 109.09(2) . . ?

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.088


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_dw1039
_database_code_depnum_ccdc_archive 'CCDC 1546789'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-07-21 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         'c7 H6 As Cl S2'
_chemical_formula_sum            'C7 H6 As Cl S2'
_chemical_formula_weight         264.61

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'
Cl Cl 0.1484 0.1585 '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                   9.2240(2)
_cell_length_b                   9.6289(3)
_cell_length_c                   10.8161(3)
_cell_angle_alpha                81.120(2)
_cell_angle_beta                 76.281(2)
_cell_angle_gamma                84.486(2)
_cell_volume                     920.29(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    5999
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.10

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.367
_shelx_estimated_absorpt_T_min   0.433
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (blessing 1995)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8175
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.655
_diffrn_reflns_theta_max         27.058
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3932
_reflns_number_gt                3242
_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 (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_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)+(0.0395P)²+0.1457P] 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         3932
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0765
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_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 0.27012(3) 0.46228(3) 1.46232(2) 0.04610(10) Uani 1 1 d . . . . .
Cl1 Cl 0.38888(9) 0.66391(8) 1.39907(7) 0.05489(19) Uani 1 1 d . . . . .
S1 S 0.12166(8) 0.49142(8) 1.32507(7) 0.04657(17) Uani 1 1 d . . . . .
S2 S 0.43197(8) 0.31894(8) 1.34945(7) 0.04785(18) Uani 1 1 d . . . . .
C1 C 0.2435(3) 0.4285(3) 1.1905(2) 0.0368(5) Uani 1 1 d . . . . .
C2 C 0.2025(3) 0.4508(3) 1.0727(2) 0.0383(6) Uani 1 1 d . . . . .
H2 H 0.1085 0.4978 1.0668 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2961(3) 0.4057(3) 0.9638(2) 0.0397(6) Uani 1 1 d . . . . .
C4 C 0.4348(3) 0.3395(3) 0.9746(3) 0.0409(6) Uani 1 1 d . . . . .
H4 H 0.5013 0.3099 0.9006 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4771(3) 0.3162(3) 1.0905(3) 0.0423(6) Uani 1 1 d . . . . .
H5 H 0.5725 0.2721 1.0955 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3801(3) 0.3574(2) 1.2002(2) 0.0368(5) Uani 1 1 d . . . . .
C7 C 0.2494(4) 0.4291(3) 0.8375(3) 0.0541(7) Uani 1 1 d . . . . .
H7A H 0.2027 0.5244 0.8246 0.081 Uiso 1 1 calc R U . . .
H7B H 0.1776 0.3600 0.8383 0.081 Uiso 1 1 calc R U . . .
H7C H 0.3374 0.4180 0.7676 0.081 Uiso 1 1 calc R U . . .
As2 As 0.77656(3) 0.00751(3) 1.46144(2) 0.04396(10) Uani 1 1 d . . . . .
Cl2 Cl 0.95975(8) -0.16504(7) 1.42864(7) 0.05166(18) Uani 1 1 d . . . . .
S3 S 0.63596(8) -0.05242(8) 1.33979(7) 0.04685(18) Uani 1 1 d . . . . .
S4 S 0.87869(8) 0.17525(7) 1.31071(7) 0.04538(17) Uani 1 1 d . . . . .
C8 C 0.7333(3) 0.0236(3) 1.1862(2) 0.0369(5) Uani 1 1 d . . . . .
C9 C 0.7007(3) -0.0137(3) 1.0768(3) 0.0401(6) Uani 1 1 d . . . . .
H9 H 0.6304 -0.0826 1.0856 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7698(3) 0.0487(3) 0.9548(3) 0.0417(6) Uani 1 1 d . . . . .
C11 C 0.8737(3) 0.1464(3) 0.9446(3) 0.0441(6) Uani 1 1 d . . . . .
H11 H 0.9221 0.1896 0.8620 0.053 Uiso 1 1 calc R U . . .
C12 C 0.9086(3) 0.1824(3) 1.0528(3) 0.0437(6) Uani 1 1 d . . . . .
H12 H 0.9817 0.2485 1.0437 0.052 Uiso 1 1 calc R U . . .
C13 C 0.8368(3) 0.1219(3) 1.1753(2) 0.0372(5) Uani 1 1 d . . . . .
C14 C 0.7328(4) 0.0074(3) 0.8369(3) 0.0539(7) Uani 1 1 d . . . . .
H14A H 0.7189 0.0923 0.7769 0.081 Uiso 1 1 calc R U . . .
H14B H 0.6407 -0.0429 0.8623 0.081 Uiso 1 1 calc R U . . .
H14C H 0.8150 -0.0538 0.7951 0.081 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 S2 2.2100(8) . ?
As1 S1 2.2180(8) . ?
As1 Cl1 2.2540(8) . ?
S1 C1 1.764(3) . ?
S2 C6 1.766(3) . ?
C1 C2 1.393(4) . ?
C1 C6 1.394(3) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(4) . ?
C3 C7 1.506(4) . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
As2 S4 2.2147(7) . ?
As2 S3 2.2212(8) . ?
As2 Cl2 2.2582(8) . ?
S3 C8 1.773(3) . ?
S4 C13 1.760(3) . ?
C8 C13 1.381(3) . ?
C8 C9 1.393(4) . ?
C9 C10 1.393(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(4) . ?
C10 C14 1.513(4) . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(4) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
S2 As1 S1 93.07(3) . . ?
S2 As1 Cl1 99.89(3) . . ?
S1 As1 Cl1 99.25(3) . . ?
C1 S1 As1 100.52(9) . . ?
C6 S2 As1 100.37(9) . . ?
C2 C1 C6 119.6(2) . . ?
C2 C1 S1 119.4(2) . . ?
C6 C1 S1 121.0(2) . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 118.1(2) . . ?
C2 C3 C7 120.7(2) . . ?
C4 C3 C7 121.2(2) . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 S2 119.6(2) . . ?
C1 C6 S2 121.0(2) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S4 As2 S3 92.77(3) . . ?
S4 As2 Cl2 99.26(3) . . ?
S3 As2 Cl2 98.04(3) . . ?
C8 S3 As2 100.07(9) . . ?
C13 S4 As2 99.96(8) . . ?
C13 C8 C9 120.4(2) . . ?
C13 C8 S3 120.35(19) . . ?
C9 C8 S3 119.21(19) . . ?
C8 C9 C10 120.8(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 118.5(2) . . ?
C11 C10 C14 121.4(2) . . ?
C9 C10 C14 120.2(2) . . ?
C10 C11 C12 121.1(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 120.4(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 118.9(2) . . ?
C8 C13 S4 122.05(19) . . ?
C12 C13 S4 119.09(19) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         0.428
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.076


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_test
_database_code_depnum_ccdc_archive 'CCDC 1546788'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-07-21 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         'C7 H6 As Cl S2'
_chemical_formula_sum            'C7 H6 As Cl S2'
_chemical_formula_weight         264.61

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   6.0319(5)
_cell_length_b                   15.6876(14)
_cell_length_c                   9.6731(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.601(8)
_cell_angle_gamma                90
_cell_volume                     915.28(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.597
_cell_measurement_theta_max      30.438

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.660
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    4.390
_shelx_estimated_absorpt_T_min   0.160
_shelx_estimated_absorpt_T_max   0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1595
_exptl_absorpt_correction_T_max  0.5220
_exptl_absorpt_process_details   
;
SADABS, Bruker AXS, Madison, WI, USA.  
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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 APEX-II with CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25149
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.474
_diffrn_reflns_theta_max         30.690
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2772
_reflns_number_gt                2611
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0142P)²+0.6056P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2772
_refine_ls_number_parameters     102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0191
_refine_ls_wR_factor_ref         0.0484
_refine_ls_wR_factor_gt          0.0467
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_restrained_S_all      1.261
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.73081(3) 0.26563(2) -0.16306(2) 0.01983(5) Uani 1 1 d . . . . .
S11 S 0.85449(6) 0.13772(2) -0.10294(4) 0.02101(8) Uani 1 1 d . . . . .
S12 S 0.40101(6) 0.24131(2) -0.07349(4) 0.02243(8) Uani 1 1 d . . . . .
Cl1 Cl 0.88234(7) 0.34437(3) 0.00781(5) 0.02986(9) Uani 1 1 d . . . . .
C11 C 0.6662(2) 0.11250(9) 0.02881(14) 0.0166(2) Uani 1 1 d . . . . .
C12 C 0.7181(2) 0.04715(9) 0.12164(15) 0.0192(3) Uani 1 1 d . . . . .
H12 H 0.8550 0.0178 0.1135 0.023 Uiso 1 1 calc R U . . .
C13 C 0.5720(3) 0.02437(9) 0.22608(15) 0.0213(3) Uani 1 1 d . . . . .
C14 C 0.3713(3) 0.06843(10) 0.23543(16) 0.0224(3) Uani 1 1 d . . . . .
H14 H 0.2690 0.0533 0.3053 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3189(2) 0.13412(10) 0.14397(16) 0.0208(3) Uani 1 1 d . . . . .
H15 H 0.1820 0.1635 0.1521 0.025 Uiso 1 1 calc R U . . .
C16 C 0.4672(2) 0.15697(9) 0.04019(14) 0.0177(2) Uani 1 1 d . . . . .
C17 C 0.6327(3) -0.04468(11) 0.32761(18) 0.0298(3) Uani 1 1 d . . . . .
H17A H 0.7091 -0.0909 0.2793 0.045 Uiso 1 1 calc R U . . .
H17B H 0.4978 -0.0670 0.3701 0.045 Uiso 1 1 calc R U . . .
H17C H 0.7307 -0.0212 0.3995 0.045 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 S12 2.2113(4) . ?
As1 S11 2.2163(4) . ?
As1 Cl1 2.2497(5) . ?
S11 C11 1.7612(14) . ?
S12 C16 1.7634(15) . ?
C11 C16 1.3935(19) . ?
C11 C12 1.3962(19) . ?
C12 C13 1.394(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(2) . ?
C13 C17 1.505(2) . ?
C14 C15 1.392(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(2) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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
S12 As1 S11 92.447(15) . . ?
S12 As1 Cl1 99.620(17) . . ?
S11 As1 Cl1 99.863(17) . . ?
C11 S11 As1 100.10(5) . . ?
C16 S12 As1 100.08(5) . . ?
C16 C11 C12 120.29(13) . . ?
C16 C11 S11 120.48(11) . . ?
C12 C11 S11 119.23(11) . . ?
C13 C12 C11 120.99(14) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 118.34(14) . . ?
C12 C13 C17 120.40(14) . . ?
C14 C13 C17 121.25(14) . . ?
C15 C14 C13 121.04(14) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.24(14) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 119.08(13) . . ?
C11 C16 S12 121.06(11) . . ?
C15 C16 S12 119.85(11) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As1 S11 C11 C16 17.46(12) . . . . ?
As1 S11 C11 C12 -162.74(11) . . . . ?
C16 C11 C12 C13 0.8(2) . . . . ?
S11 C11 C12 C13 -179.02(11) . . . . ?
C11 C12 C13 C14 0.2(2) . . . . ?
C11 C12 C13 C17 -178.44(14) . . . . ?
C12 C13 C14 C15 -0.7(2) . . . . ?
C17 C13 C14 C15 177.92(15) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
C12 C11 C16 C15 -1.2(2) . . . . ?
S11 C11 C16 C15 178.55(11) . . . . ?
C12 C11 C16 S12 178.56(11) . . . . ?
S11 C11 C16 S12 -1.65(17) . . . . ?
C14 C15 C16 C11 0.7(2) . . . . ?
C14 C15 C16 S12 -179.07(11) . . . . ?
As1 S12 C16 C11 -15.20(12) . . . . ?
As1 S12 C16 C15 164.60(11) . . . . ?

_refine_diff_density_max         0.530
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_TT431m_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1546792'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-07-21 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         'C21 H18 As3 N S6, C H2 Cl2'
_chemical_formula_sum            'C22 H20 As3 Cl2 N S6'
_chemical_formula_weight         786.41

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.221(8)
_cell_length_b                   11.615(8)
_cell_length_c                   11.965(8)
_cell_angle_alpha                76.144(8)
_cell_angle_beta                 67.962(7)
_cell_angle_gamma                87.166(8)
_cell_volume                     1402.1(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3469
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.52

_exptl_crystal_description       lathe
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.207
_shelx_estimated_absorpt_T_min   0.611
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_T_max  0.9251
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   
;
sadabs, Bruker AXS, Madison, WI, USA
;
_diffrn_ambient_temperature      150(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 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14770
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.154
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5673
_reflns_number_gt                4399
_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 SMART'
_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          
;
one CH2Cl2 lattice solvent molecule was found to be disordered over 
two sites via pivot about one cl atom. The disordered CH2Cl unit was
refined as a 50:50 disorder over two sites with common Uij for cl 
and Uiso for c and common C-cl bond distances (SADI). H atoms on
each of the disordered methylene groups were added at calculated 
positions and refined using a riding model.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+10.2896P] 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         5673
_refine_ls_number_parameters     305
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0806
_refine_ls_wR_factor_ref         0.1545
_refine_ls_wR_factor_gt          0.1452
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_restrained_S_all      1.203
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5498(7) 0.4747(7) 0.6366(7) 0.0227(17) Uani 1 1 d . . . . .
As1 As 0.41390(8) 0.37854(8) 0.75695(8) 0.0206(2) Uani 1 1 d . . . . .
S11 S 0.5096(3) 0.2523(2) 0.8687(2) 0.0342(6) Uani 1 1 d . . . . .
S12 S 0.4013(2) 0.2423(2) 0.6597(2) 0.0256(5) Uani 1 1 d . . . . .
C11 C 0.5479(10) 0.1384(9) 0.7902(10) 0.034(2) Uani 1 1 d . . . . .
C12 C 0.6248(9) 0.0498(9) 0.8211(9) 0.034(2) Uani 1 1 d . . . . .
H12 H 0.6560 0.0520 0.8842 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6566(10) -0.0410(9) 0.7622(11) 0.039(3) Uani 1 1 d . . . . .
C14 C 0.6153(10) -0.0425(9) 0.6690(11) 0.042(3) Uani 1 1 d . . . . .
H14 H 0.6383 -0.1046 0.6266 0.050 Uiso 1 1 calc R U . . .
C15 C 0.5406(10) 0.0455(9) 0.6369(10) 0.037(3) Uani 1 1 d . . . . .
H15 H 0.5145 0.0454 0.5701 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5019(8) 0.1357(8) 0.7004(8) 0.0217(11) Uani 1 1 d . . . . .
C17 C 0.7399(12) -0.1385(10) 0.7947(12) 0.055(3) Uani 1 1 d . . . . .
H17A H 0.7749 -0.1791 0.7269 0.083 Uiso 1 1 calc R U . . .
H17B H 0.6882 -0.1954 0.8711 0.083 Uiso 1 1 calc R U . . .
H17C H 0.8108 -0.1043 0.8071 0.083 Uiso 1 1 calc R U . . .
As2 As 0.56086(8) 0.62943(8) 0.64675(8) 0.0178(2) Uani 1 1 d . . . . .
S21 S 0.3700(2) 0.6921(2) 0.6468(2) 0.0213(5) Uani 1 1 d . . . . .
S22 S 0.4944(2) 0.6083(2) 0.8520(2) 0.0263(5) Uani 1 1 d . . . . .
C21 C 0.2754(8) 0.6572(7) 0.8050(8) 0.0185(19) Uani 1 1 d . . . . .
C22 C 0.1418(8) 0.6678(7) 0.8441(9) 0.022(2) Uani 1 1 d . . . . .
H22 H 0.1031 0.6882 0.7841 0.027 Uiso 1 1 calc R U . . .
C23 C 0.0660(8) 0.6490(8) 0.9684(9) 0.025(2) Uani 1 1 d . . . . .
C24 C 0.1220(9) 0.6143(9) 1.0534(9) 0.029(2) Uani 1 1 d . . . . .
H24 H 0.0697 0.5991 1.1393 0.035 Uiso 1 1 calc R U . . .
C25 C 0.2512(8) 0.6008(8) 1.0186(8) 0.023(2) Uani 1 1 d . . . . .
H25 H 0.2884 0.5772 1.0796 0.028 Uiso 1 1 calc R U . . .
C26 C 0.3280(8) 0.6218(8) 0.8938(8) 0.0217(11) Uani 1 1 d . . . . .
C27 C -0.0754(8) 0.6683(9) 1.0083(10) 0.033(2) Uani 1 1 d . . . . .
H27A H -0.1232 0.5914 1.0432 0.050 Uiso 1 1 calc R U . . .
H27B H -0.0948 0.7114 0.9365 0.050 Uiso 1 1 calc R U . . .
H27C H -0.1007 0.7147 1.0714 0.050 Uiso 1 1 calc R U . . .
As3 As 0.70586(8) 0.40508(8) 0.57150(8) 0.0171(2) Uani 1 1 d . . . . .
S31 S 0.8207(2) 0.4770(2) 0.6593(2) 0.0220(5) Uani 1 1 d . . . . .
S32 S 0.8000(2) 0.5375(2) 0.39216(19) 0.0196(5) Uani 1 1 d . . . . .
C31 C 0.8901(7) 0.6092(8) 0.5486(8) 0.0183(19) Uani 1 1 d . . . . .
C32 C 0.9596(8) 0.6851(9) 0.5771(9) 0.027(2) Uani 1 1 d . . . . .
H32 H 0.9664 0.6663 0.6562 0.032 Uiso 1 1 calc R U . . .
C33 C 1.0183(8) 0.7867(9) 0.4925(9) 0.028(2) Uani 1 1 d . . . . .
C34 C 1.0036(9) 0.8157(9) 0.3797(10) 0.033(2) Uani 1 1 d . . . . .
H34 H 1.0421 0.8876 0.3213 0.039 Uiso 1 1 calc R U . . .
C35 C 0.9341(8) 0.7415(8) 0.3516(9) 0.023(2) Uani 1 1 d . . . . .
H35 H 0.9231 0.7633 0.2745 0.028 Uiso 1 1 calc R U . . .
C36 C 0.8796(8) 0.6355(8) 0.4339(8) 0.0217(11) Uani 1 1 d . . . . .
C37 C 1.0958(10) 0.8662(10) 0.5247(11) 0.043(3) Uani 1 1 d . . . . .
H37A H 1.0543 0.8663 0.6128 0.064 Uiso 1 1 calc R U . . .
H37B H 1.1007 0.9472 0.4741 0.064 Uiso 1 1 calc R U . . .
H37C H 1.1827 0.8371 0.5081 0.064 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1907(4) 0.9735(3) 0.7530(4) 0.0748(11) Uani 1 1 d D . . . .
C1A C 0.247(4) 0.928(3) 0.873(3) 0.047(3) Uiso 0.5 1 d D U P A 1
H1A1 H 0.2104 0.8475 0.9223 0.056 Uiso 0.5 1 calc R U P A 1
H1A2 H 0.3422 0.9244 0.8382 0.056 Uiso 0.5 1 calc R U P A 1
Cl2A Cl 0.2013(9) 1.0283(7) 0.9634(8) 0.069(2) Uani 0.5 1 d D . P A 1
C1B C 0.232(3) 0.938(3) 0.8830(17) 0.047(3) Uiso 0.5 1 d D U P A 2
H1B1 H 0.2485 0.8523 0.8990 0.056 Uiso 0.5 1 calc R U P A 2
H1B2 H 0.3142 0.9815 0.8615 0.056 Uiso 0.5 1 calc R U P A 2
Cl2B Cl 0.1259(10) 0.9656(12) 1.0197(11) 0.108(4) Uani 0.5 1 d D . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 As1 1.843(7) . ?
N1 As2 1.844(8) . ?
N1 As3 1.862(7) . ?
As1 S12 2.215(3) . ?
As1 S11 2.253(3) . ?
S11 C11 1.747(11) . ?
S12 C16 1.740(9) . ?
C11 C16 1.363(13) . ?
C11 C12 1.382(13) . ?
C12 C13 1.366(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.362(16) . ?
C13 C17 1.504(15) . ?
C14 C15 1.365(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(13) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
As2 S21 2.228(3) . ?
As2 S22 2.236(3) . ?
S21 C21 1.744(9) . ?
S22 C26 1.752(8) . ?
C21 C26 1.372(12) . ?
C21 C22 1.402(11) . ?
C22 C23 1.377(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.361(13) . ?
C23 C27 1.497(12) . ?
C24 C25 1.362(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(12) . ?
C25 H25 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
As3 S32 2.228(3) . ?
As3 S31 2.237(3) . ?
S31 C31 1.758(9) . ?
S32 C36 1.747(9) . ?
C31 C36 1.381(12) . ?
C31 C32 1.384(12) . ?
C32 C33 1.362(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(13) . ?
C33 C37 1.502(14) . ?
C34 C35 1.366(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(12) . ?
C35 H35 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Cl1 C1A 1.735(14) . ?
Cl1 C1B 1.736(14) . ?
C1A Cl2A 1.716(16) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C1B Cl2B 1.716(16) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?

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
As1 N1 As2 117.7(4) . . ?
As1 N1 As3 117.9(4) . . ?
As2 N1 As3 115.8(4) . . ?
N1 As1 S12 101.1(2) . . ?
N1 As1 S11 102.9(2) . . ?
S12 As1 S11 91.13(11) . . ?
C11 S11 As1 101.5(3) . . ?
C16 S12 As1 101.9(3) . . ?
C16 C11 C12 120.0(10) . . ?
C16 C11 S11 120.8(8) . . ?
C12 C11 S11 119.2(8) . . ?
C13 C12 C11 121.0(10) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 119.6(10) . . ?
C14 C13 C17 118.6(11) . . ?
C12 C13 C17 121.8(11) . . ?
C13 C14 C15 119.7(10) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 121.3(10) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C15 118.1(9) . . ?
C11 C16 S12 122.4(8) . . ?
C15 C16 S12 119.4(7) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 As2 S21 101.0(2) . . ?
N1 As2 S22 101.6(2) . . ?
S21 As2 S22 91.45(9) . . ?
C21 S21 As2 101.8(3) . . ?
C26 S22 As2 101.8(3) . . ?
C26 C21 C22 118.3(8) . . ?
C26 C21 S21 122.0(6) . . ?
C22 C21 S21 119.6(7) . . ?
C23 C22 C21 120.8(8) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 118.9(8) . . ?
C24 C23 C27 120.9(8) . . ?
C22 C23 C27 120.2(9) . . ?
C23 C24 C25 121.7(8) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 119.5(8) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 120.6(8) . . ?
C21 C26 S22 120.9(7) . . ?
C25 C26 S22 118.4(7) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 As3 S32 100.8(2) . . ?
N1 As3 S31 100.2(2) . . ?
S32 As3 S31 91.51(10) . . ?
C31 S31 As3 101.9(3) . . ?
C36 S32 As3 102.3(3) . . ?
C36 C31 C32 120.4(8) . . ?
C36 C31 S31 121.1(7) . . ?
C32 C31 S31 118.5(7) . . ?
C33 C32 C31 120.4(9) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 119.4(9) . . ?
C32 C33 C37 119.3(9) . . ?
C34 C33 C37 121.3(10) . . ?
C35 C34 C33 120.4(10) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.8(9) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 118.5(8) . . ?
C35 C36 S32 120.1(7) . . ?
C31 C36 S32 121.4(7) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Cl2A C1A Cl1 107.6(11) . . ?
Cl2A C1A H1A1 110.2 . . ?
Cl1 C1A H1A1 110.2 . . ?
Cl2A C1A H1A2 110.2 . . ?
Cl1 C1A H1A2 110.2 . . ?
H1A1 C1A H1A2 108.5 . . ?
Cl2B C1B Cl1 118.9(14) . . ?
Cl2B C1B H1B1 107.6 . . ?
Cl1 C1B H1B1 107.6 . . ?
Cl2B C1B H1B2 107.6 . . ?
Cl1 C1B H1B2 107.6 . . ?
H1B1 C1B H1B2 107.0 . . ?

_refine_diff_density_max         1.065
_refine_diff_density_min         -1.520
_refine_diff_density_rms         0.176


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_dw1041
_database_code_depnum_ccdc_archive 'CCDC 1546790'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_dw1041              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This was a tiny, weakly difracting crystal. Sufficient data
          were collected to identify space group and molecular connectivity.
          Isomorphous with AlCl4- salt reported alongside this structure which
          provided better data and refinement. 
;
_vrf_PLAT201_dw1041              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         14 Report
RESPONSE: Weakly diffracting crystal; lightest non-H atoms also refined
          isotropically.
;
_vrf_PLAT341_dw1041              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.  
RESPONSE: ...
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H6 As S2, Al Cl 4'
_chemical_formula_sum            'C7 H6 Al As Cl4 S2'
_chemical_formula_weight         397.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           11
_space_group_name_H-M_alt        'P 21/m'
_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'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   11.4720(7)
_cell_length_b                   7.0562(5)
_cell_length_c                   17.819(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.135(3)
_cell_angle_gamma                90
_cell_volume                     1410.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    15704
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      22.46

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.492
_shelx_estimated_absorpt_T_min   0.641
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (blessing 1995)
;
_exptl_absorpt_special_details   
; 
 Tiny crystal; very poor data; common, isotropic displacement parameters
 for the carbon atoms; the methyl hydrogen atoms were constrained to 
obey the space group symmetry. Isomorphous with the GaCl4 salt which
diffracted and refined better.
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7859
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_av_R_equivalents  0.1501
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.575
_diffrn_reflns_theta_max         22.389
_diffrn_reflns_theta_full        22.389
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             1959
_reflns_number_gt                1528
_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 (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_molecular_graphics    ?

_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)+(0.0739P)²+21.9094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1959
_refine_ls_number_parameters     132
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0879
_refine_ls_wR_factor_ref         0.2366
_refine_ls_wR_factor_gt          0.2281
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_restrained_S_all      1.198
_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 0.1838(2) 0.2500 0.75912(14) 0.0515(8) Uani 1 2 d S T P . .
S1 S 0.0610(5) 0.2500 0.6500(3) 0.0407(13) Uani 1 2 d S T P . .
C1 C -0.0762(18) 0.2500 0.6781(12) 0.0389(15) Uiso 1 2 d S U P . .
S2 S 0.0468(5) 0.2500 0.8258(3) 0.0477(15) Uani 1 2 d S T P . .
C2 C -0.1819(17) 0.2500 0.6238(12) 0.0389(15) Uiso 1 2 d S U P . .
H2 H -0.1768 0.2500 0.5712 0.047 Uiso 1 2 calc R U P . .
C3 C -0.2873(18) 0.2500 0.6392(12) 0.0389(15) Uiso 1 2 d DS U P . .
C4 C -0.2928(18) 0.2500 0.7185(12) 0.0389(15) Uiso 1 2 d S U P . .
H4 H -0.3686 0.2500 0.7321 0.047 Uiso 1 2 calc R U P . .
C5 C -0.1935(17) 0.2500 0.7747(12) 0.0389(15) Uiso 1 2 d S U P . .
H5 H -0.1974 0.2500 0.8275 0.047 Uiso 1 2 calc R U P . .
C6 C -0.0845(18) 0.2500 0.7513(12) 0.0389(15) Uiso 1 2 d S U P . .
C7 C -0.399(2) 0.2500 0.5827(13) 0.054(4) Uiso 1 2 d DS U P . .
H7A H -0.385(5) 0.2500 0.5291(17) 0.081 Uiso 1 2 d DS U P . .
H7B H -0.448(3) 0.3656(15) 0.589(3) 0.081 Uiso 1 1 d D U . . .
Al1 Al -0.2762(6) 0.2500 1.0172(4) 0.0397(16) Uani 1 2 d S T P . .
Cl1 Cl -0.3909(5) 0.2500 0.9056(3) 0.0461(14) Uani 1 2 d S T P . .
Cl2 Cl -0.0946(5) 0.2500 1.0089(4) 0.072(2) Uani 1 2 d S T P . .
Cl3 Cl -0.3200(3) 0.0038(5) 1.0762(2) 0.0445(10) Uani 1 1 d . . . . .
As2 As 0.4179(2) 0.2500 0.08201(13) 0.0452(7) Uani 1 2 d S T P . .
S3 S 0.4867(5) 0.2500 0.2046(3) 0.0459(15) Uani 1 2 d S T P . .
S4 S 0.2336(5) 0.2500 0.0912(3) 0.0427(14) Uani 1 2 d S T P . .
C8 C 0.3579(18) 0.2500 0.2392(12) 0.0389(15) Uiso 1 2 d S U P . .
C9 C 0.3689(18) 0.2500 0.3206(12) 0.0389(15) Uiso 1 2 d S U P . .
H9 H 0.4453 0.2500 0.3540 0.047 Uiso 1 2 calc R U P . .
C10 C 0.2628(18) 0.2500 0.3512(11) 0.0389(15) Uiso 1 2 d DS U P . .
C11 C 0.1587(18) 0.2500 0.3018(12) 0.0389(15) Uiso 1 2 d S U P . .
H11 H 0.0893 0.2500 0.3230 0.047 Uiso 1 2 calc R U P . .
C12 C 0.1404(18) 0.2500 0.2197(12) 0.0389(15) Uiso 1 2 d S U P . .
H12 H 0.0633 0.2500 0.1872 0.047 Uiso 1 2 calc R U P . .
C13 C 0.2459(18) 0.2500 0.1913(12) 0.0389(15) Uiso 1 2 d S U P . .
C14 C 0.275(2) 0.2500 0.4379(13) 0.054(4) Uiso 1 2 d DS U P . .
H14A H 0.193(3) 0.2500 0.448(3) 0.081 Uiso 1 2 d DS U P . .
H14B H 0.319(3) 0.3659(14) 0.458(2) 0.081 Uiso 1 1 d D U . . .
Al2 Al -0.2181(5) 0.2500 0.3623(3) 0.0360(15) Uani 1 2 d S T P . .
Cl4 Cl -0.0586(5) 0.2500 0.4455(3) 0.069(2) Uani 1 2 d S T P . .
Cl5 Cl -0.1735(5) 0.2500 0.2505(3) 0.0447(14) Uani 1 2 d S T P . .
Cl6 Cl -0.3238(4) 0.0054(6) 0.3712(3) 0.0552(11) 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
As1 S1 2.148(6) . ?
As1 S2 2.160(6) . ?
S1 C1 1.75(2) . ?
C1 C6 1.33(3) . ?
C1 C2 1.38(3) . ?
S2 C6 1.79(2) . ?
C2 C3 1.30(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.43(3) . ?
C3 C7 1.46(3) . ?
C4 C5 1.35(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.40(3) . ?
C5 H5 0.9500 . ?
C7 H7A 1.00(2) . ?
C7 H7B 1.009(18) . ?
Al1 Cl2 2.120(9) . ?
Al1 Cl1 2.142(8) . ?
Al1 Cl3 2.144(5) . ?
Al1 Cl3 2.144(5) 4_565 ?
As2 S4 2.155(6) . ?
As2 S3 2.161(6) . ?
S3 C8 1.72(2) . ?
S4 C13 1.76(2) . ?
C8 C13 1.39(3) . ?
C8 C9 1.43(3) . ?
C9 C10 1.43(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.33(3) . ?
C10 C14 1.52(3) . ?
C11 C12 1.43(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.41(3) . ?
C12 H12 0.9500 . ?
C14 H14A 0.99(2) . ?
C14 H14B 0.989(17) . ?
Al2 Cl4 2.099(8) . ?
Al2 Cl6 2.134(5) 4_565 ?
Al2 Cl6 2.134(5) . ?
Al2 Cl5 2.159(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 As1 S2 94.8(2) . . ?
C1 S1 As1 101.5(7) . . ?
C6 C1 C2 117.0(19) . . ?
C6 C1 S1 122.5(17) . . ?
C2 C1 S1 120.5(16) . . ?
C6 S2 As1 100.9(7) . . ?
C3 C2 C1 125(2) . . ?
C3 C2 H2 117.6 . . ?
C1 C2 H2 117.6 . . ?
C2 C3 C4 116.6(19) . . ?
C2 C3 C7 125(2) . . ?
C4 C3 C7 117.9(19) . . ?
C5 C4 C3 121.9(19) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 117(2) . . ?
C4 C5 H5 121.7 . . ?
C6 C5 H5 121.7 . . ?
C1 C6 C5 123(2) . . ?
C1 C6 S2 120.4(16) . . ?
C5 C6 S2 116.5(16) . . ?
C3 C7 H7A 111(3) . . ?
C3 C7 H7B 111(2) . . ?
H7A C7 H7B 108(2) . . ?
Cl2 Al1 Cl1 110.8(4) . . ?
Cl2 Al1 Cl3 111.7(2) . . ?
Cl1 Al1 Cl3 107.1(2) . . ?
Cl2 Al1 Cl3 111.7(2) . 4_565 ?
Cl1 Al1 Cl3 107.1(2) . 4_565 ?
Cl3 Al1 Cl3 108.2(3) . 4_565 ?
S4 As2 S3 94.5(2) . . ?
C8 S3 As2 101.7(7) . . ?
C13 S4 As2 101.9(7) . . ?
C13 C8 C9 119.8(19) . . ?
C13 C8 S3 122.5(16) . . ?
C9 C8 S3 117.7(15) . . ?
C8 C9 C10 119.0(18) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 117.8(19) . . ?
C11 C10 C14 123.4(19) . . ?
C9 C10 C14 118.8(18) . . ?
C10 C11 C12 126.6(19) . . ?
C10 C11 H11 116.7 . . ?
C12 C11 H11 116.7 . . ?
C13 C12 C11 114.5(19) . . ?
C13 C12 H12 122.7 . . ?
C11 C12 H12 122.7 . . ?
C8 C13 C12 122.4(19) . . ?
C8 C13 S4 119.4(16) . . ?
C12 C13 S4 118.3(15) . . ?
C10 C14 H14A 108(3) . . ?
C10 C14 H14B 107(2) . . ?
H14A C14 H14B 111(2) . . ?
Cl4 Al2 Cl6 111.8(2) . 4_565 ?
Cl4 Al2 Cl6 111.8(2) . . ?
Cl6 Al2 Cl6 107.9(3) 4_565 . ?
Cl4 Al2 Cl5 108.1(3) . . ?
Cl6 Al2 Cl5 108.5(2) 4_565 . ?
Cl6 Al2 Cl5 108.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As1 S1 C1 C6 0.000(7) . . . . ?
As1 S1 C1 C2 180.000(5) . . . . ?
C6 C1 C2 C3 0.000(10) . . . . ?
S1 C1 C2 C3 180.000(7) . . . . ?
C1 C2 C3 C4 0.000(9) . . . . ?
C1 C2 C3 C7 180.000(8) . . . . ?
C2 C3 C4 C5 0.000(10) . . . . ?
C7 C3 C4 C5 180.000(8) . . . . ?
C3 C4 C5 C6 0.000(10) . . . . ?
C2 C1 C6 C5 0.000(11) . . . . ?
S1 C1 C6 C5 180.000(8) . . . . ?
C2 C1 C6 S2 180.000(5) . . . . ?
S1 C1 C6 S2 0.000(8) . . . . ?
C4 C5 C6 C1 0.000(10) . . . . ?
C4 C5 C6 S2 180.000(6) . . . . ?
As1 S2 C6 C1 0.000(7) . . . . ?
As1 S2 C6 C5 180.000(6) . . . . ?
As2 S3 C8 C13 0.000(2) . . . . ?
As2 S3 C8 C9 180.000(2) . . . . ?
C13 C8 C9 C10 0.000(4) . . . . ?
S3 C8 C9 C10 180.000(3) . . . . ?
C8 C9 C10 C11 0.000(4) . . . . ?
C8 C9 C10 C14 180.000(4) . . . . ?
C9 C10 C11 C12 0.000(4) . . . . ?
C14 C10 C11 C12 180.000(4) . . . . ?
C10 C11 C12 C13 0.000(4) . . . . ?
C9 C8 C13 C12 0.000(3) . . . . ?
S3 C8 C13 C12 180.000(2) . . . . ?
C9 C8 C13 S4 180.000(2) . . . . ?
S3 C8 C13 S4 0.000(3) . . . . ?
C11 C12 C13 C8 0.000(3) . . . . ?
C11 C12 C13 S4 180.000(3) . . . . ?
As2 S4 C13 C8 0.000(2) . . . . ?
As2 S4 C13 C12 180.000(2) . . . . ?

_refine_diff_density_max         2.393
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.194


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_dw1047
_database_code_depnum_ccdc_archive 'CCDC 1546791'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_dw1047              
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: This was the best of many crystals screened all of which were
          weakly diffracting but indexed on the same cell.
;
_vrf_PLAT026_dw1047              
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..         27 %     
RESPONSE: Small crystal size 0.14 x 0.05 x 0.02 led to weakly diffracting 
          data at high angle despite 80s frames.
;
_vrf_PLAT201_dw1047              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......        102 Report
RESPONSE: Given the paucity of observed reflections the Cl, As and S were
          refined anisotropically but c atoms refined isotropically in
          main residues with common U(iso) for chemically equivalent
          C atoms.
;
_vrf_PLAT020_dw1047              
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.124 Report
RESPONSE: ...
;
_vrf_PLAT241_dw1047              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       S121 Check 
RESPONSE: Some tendency for one or two anisotropic atoms to show elongated
          Uij but more likely a reflection of paucty of data rather than
          thermal or static disorder.
;
_vrf_PLAT242_dw1047              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       As17 Check 
RESPONSE: ...
;
_vrf_PLAT790_dw1047              
;
PROBLEM: Centre of Gravity not Within Unit Cell: Resd.  #          1 Note  
RESPONSE: Some molecules not within unit cell but located outside unit cell
          to highlight the pseudo-symmetry and commonlaity of intermolecular
          contacts  
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H4 As Cl S2'
_chemical_formula_sum            'C6 H4 As Cl S2'
_chemical_formula_weight         250.58

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.4186(2)
_cell_length_b                   22.4845(4)
_cell_length_c                   26.7287(4)
_cell_angle_alpha                76.8040(10)
_cell_angle_beta                 80.2820(10)
_cell_angle_gamma                76.7200(10)
_cell_volume                     7018.4(2)
_cell_formula_units_Z            34
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    83529
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      30.03

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_F_000             4148
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.861
_shelx_estimated_absorpt_T_min   0.549
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_special_details           
; 
 Only 23% of the reflections are 'observed' and strenuous attempts were
 made to find a crystal whose diffraction pattern would index to a
 smaller cell. The data were also checked in PLATON for missing symmetry
 but with Z' = 17, it is hard to envisage any alternative subcell.
 Although the R(int) was a little high due to weak data, the refinement
 with anisotropic S, As and Cl proceeded smoothly. C atoms were refined
 freely but with common U(iso) for symmetry equivalent atoms and H atoms
 added at riding (JMR).
;
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104496
_diffrn_reflns_av_unetI/netI     0.1695
_diffrn_reflns_av_R_equivalents  0.1240
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.519
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.241
_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 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             32107
_reflns_number_gt                8626
_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 (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_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)+(0.0340P)²+25.9488P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000020(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         32107
_refine_ls_number_parameters     923
_refine_ls_number_restraints     3638
_refine_ls_R_factor_all          0.2720
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.1884
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.3205(2) 1.32435(14) 0.89485(10) 0.0328(7) Uani 1 1 d D U . . .
Cl1 Cl 0.2729(6) 1.2442(3) 0.9580(2) 0.0406(16) Uani 1 1 d D U . . .
S11 S 0.1703(5) 1.3974(3) 0.9026(2) 0.0312(14) Uani 1 1 d D U . . .
S12 S 0.2709(6) 1.2998(3) 0.8268(2) 0.0343(15) Uani 1 1 d D U . . .
C11 C 0.0884(10) 1.3845(9) 0.8605(7) 0.0297(3) Uiso 1 1 d D U . . .
C12 C -0.0208(11) 1.4174(9) 0.8614(7) 0.0363(4) Uiso 1 1 d D U . . .
H12 H -0.0503 1.4431 0.8862 0.044 Uiso 1 1 calc R U . . .
C13 C -0.0862(13) 1.4128(9) 0.8264(7) 0.0406(5) Uiso 1 1 d D U . . .
H13 H -0.1587 1.4379 0.8246 0.049 Uiso 1 1 calc R U . . .
C14 C -0.0442(12) 1.3705(9) 0.7936(7) 0.0406(5) Uiso 1 1 d D U . . .
H14 H -0.0911 1.3653 0.7709 0.049 Uiso 1 1 calc R U . . .
C15 C 0.0632(12) 1.3360(8) 0.7928(6) 0.0363(4) Uiso 1 1 d D U . . .
H15 H 0.0899 1.3078 0.7698 0.044 Uiso 1 1 calc R U . . .
C16 C 0.1328(10) 1.3431(8) 0.8268(6) 0.0297(3) Uiso 1 1 d D U . . .
As2 As 0.5984(2) 1.33834(13) 0.94203(10) 0.0312(7) Uani 1 1 d D U . . .
Cl2 Cl 0.6034(6) 1.4425(3) 0.9158(2) 0.0368(16) Uani 1 1 d D U . . .
S21 S 0.7767(5) 1.2973(3) 0.9255(2) 0.0354(16) Uani 1 1 d D U . . .
S22 S 0.6062(5) 1.3262(3) 1.0261(2) 0.0352(16) Uani 1 1 d D U . . .
C21 C 0.8259(9) 1.2982(10) 0.9835(4) 0.0297(3) Uiso 1 1 d D U . . .
C22 C 0.9405(10) 1.2853(9) 0.9840(5) 0.0363(4) Uiso 1 1 d D U . . .
H22 H 0.9898 1.2805 0.9533 0.044 Uiso 1 1 calc R U . . .
C23 C 0.9808(12) 1.2798(10) 1.0300(5) 0.0406(5) Uiso 1 1 d D U . . .
H23 H 1.0590 1.2714 1.0311 0.049 Uiso 1 1 calc R U . . .
C24 C 0.9075(12) 1.2865(10) 1.0754(6) 0.0406(5) Uiso 1 1 d D U . . .
H24 H 0.9368 1.2801 1.1072 0.049 Uiso 1 1 calc R U . . .
C25 C 0.7943(12) 1.3021(11) 1.0744(5) 0.0363(4) Uiso 1 1 d D U . . .
H25 H 0.7455 1.3092 1.1049 0.044 Uiso 1 1 calc R U . . .
C26 C 0.7513(9) 1.3074(11) 1.0279(5) 0.0297(3) Uiso 1 1 d D U . . .
As3 As 0.2686(2) 0.44063(13) 0.69366(10) 0.0303(6) Uani 1 1 d D U . . .
Cl3 Cl 0.3151(6) 0.5250(3) 0.6350(2) 0.0452(17) Uani 1 1 d D U . . .
S31 S 0.4201(5) 0.3690(3) 0.6824(2) 0.0375(15) Uani 1 1 d D U . . .
S32 S 0.3156(5) 0.4571(3) 0.7647(2) 0.0313(15) Uani 1 1 d D U . . .
C31 C 0.4993(10) 0.3789(9) 0.7276(6) 0.0297(3) Uiso 1 1 d D U . . .
C32 C 0.6107(11) 0.3474(9) 0.7279(6) 0.0363(4) Uiso 1 1 d D U . . .
H32 H 0.6423 0.3214 0.7036 0.044 Uiso 1 1 calc R U . . .
C33 C 0.6746(13) 0.3536(9) 0.7628(7) 0.0406(5) Uiso 1 1 d D U . . .
H33 H 0.7493 0.3311 0.7631 0.049 Uiso 1 1 calc R U . . .
C34 C 0.6306(12) 0.3923(9) 0.7977(7) 0.0406(5) Uiso 1 1 d D U . . .
H34 H 0.6754 0.3972 0.8214 0.049 Uiso 1 1 calc R U . . .
C35 C 0.5227(11) 0.4235(8) 0.7981(6) 0.0363(4) Uiso 1 1 d D U . . .
H35 H 0.4926 0.4496 0.8225 0.044 Uiso 1 1 calc R U . . .
C36 C 0.4551(9) 0.4177(8) 0.7629(6) 0.0297(3) Uiso 1 1 d D U . . .
As4 As -0.0092(2) 0.42621(13) 0.64728(10) 0.0323(7) Uani 1 1 d D U . . .
Cl4 Cl -0.0169(6) 0.3228(3) 0.6689(2) 0.0345(14) Uani 1 1 d D U . . .
S41 S -0.1878(5) 0.4669(3) 0.6649(2) 0.0360(16) Uani 1 1 d D U . . .
S42 S -0.0198(5) 0.4435(3) 0.5634(2) 0.0344(16) Uani 1 1 d D U . . .
C41 C -0.2393(9) 0.4704(10) 0.6063(4) 0.0297(3) Uiso 1 1 d D U . . .
C42 C -0.3530(11) 0.4856(10) 0.6025(5) 0.0363(4) Uiso 1 1 d D U . . .
H42 H -0.4044 0.4926 0.6322 0.044 Uiso 1 1 calc R U . . .
C43 C -0.3921(12) 0.4907(10) 0.5559(5) 0.0406(5) Uiso 1 1 d D U . . .
H43 H -0.4700 0.4987 0.5542 0.049 Uiso 1 1 calc R U . . .
C44 C -0.3172(12) 0.4839(10) 0.5114(6) 0.0406(5) Uiso 1 1 d D U . . .
H44 H -0.3440 0.4899 0.4790 0.049 Uiso 1 1 calc R U . . .
C45 C -0.2052(12) 0.4688(9) 0.5145(5) 0.0363(4) Uiso 1 1 d D U . . .
H45 H -0.1543 0.4626 0.4845 0.044 Uiso 1 1 calc R U . . .
C46 C -0.1651(9) 0.4623(10) 0.5617(4) 0.0297(3) Uiso 1 1 d D U . . .
As5 As 0.4175(2) 0.80830(14) 0.76632(10) 0.0343(7) Uani 1 1 d D U . . .
Cl5 Cl 0.4276(7) 0.9112(3) 0.7496(3) 0.0469(17) Uani 1 1 d D U . . .
S51 S 0.5939(5) 0.7667(3) 0.7447(2) 0.0389(17) Uani 1 1 d D U . . .
S52 S 0.4323(5) 0.7841(3) 0.8504(2) 0.0353(16) Uani 1 1 d D U . . .
C51 C 0.6495(9) 0.7600(9) 0.8030(4) 0.0297(3) Uiso 1 1 d D U . . .
C52 C 0.7639(10) 0.7493(9) 0.8027(5) 0.0363(4) Uiso 1 1 d D U . . .
H52 H 0.8120 0.7496 0.7710 0.044 Uiso 1 1 calc R U . . .
C53 C 0.8076(12) 0.7382(9) 0.8490(5) 0.0406(5) Uiso 1 1 d D U . . .
H53 H 0.8861 0.7279 0.8494 0.049 Uiso 1 1 calc R U . . .
C54 C 0.7384(11) 0.7417(9) 0.8947(5) 0.0406(5) Uiso 1 1 d D U . . .
H54 H 0.7694 0.7359 0.9260 0.049 Uiso 1 1 calc R U . . .
C55 C 0.6244(11) 0.7537(9) 0.8952(5) 0.0363(4) Uiso 1 1 d D U . . .
H55 H 0.5770 0.7543 0.9270 0.044 Uiso 1 1 calc R U . . .
C56 C 0.5790(8) 0.7651(9) 0.8488(4) 0.0297(3) Uiso 1 1 d D U . . .
As6 As 0.1764(2) 0.95746(13) 0.81760(10) 0.0337(7) Uani 1 1 d D U . . .
Cl6 Cl 0.1578(6) 0.8554(3) 0.8304(3) 0.0387(15) Uani 1 1 d D U . . .
S61 S 0.0034(5) 1.0024(3) 0.8418(2) 0.0361(16) Uani 1 1 d D U . . .
S62 S 0.1540(5) 0.9873(3) 0.7349(2) 0.0309(15) Uani 1 1 d D U . . .
C61 C -0.0592(9) 1.0136(10) 0.7848(4) 0.0297(3) Uiso 1 1 d D U . . .
C62 C -0.1746(10) 1.0280(8) 0.7863(5) 0.0363(4) Uiso 1 1 d D U . . .
H62 H -0.2204 1.0298 0.8184 0.044 Uiso 1 1 calc R U . . .
C63 C -0.2231(12) 1.0398(8) 0.7411(5) 0.0406(5) Uiso 1 1 d D U . . .
H63 H -0.3019 1.0502 0.7422 0.049 Uiso 1 1 calc R U . . .
C64 C -0.1566(12) 1.0363(9) 0.6944(5) 0.0406(5) Uiso 1 1 d D U . . .
H64 H -0.1897 1.0468 0.6632 0.049 Uiso 1 1 calc R U . . .
C65 C -0.0422(11) 1.0178(10) 0.6930(5) 0.0363(4) Uiso 1 1 d D U . . .
H65 H 0.0023 1.0111 0.6614 0.044 Uiso 1 1 calc R U . . .
C66 C 0.0080(8) 1.0087(10) 0.7378(4) 0.0297(3) Uiso 1 1 d D U . . .
As7 As 0.3578(2) 1.49086(13) 0.98588(10) 0.0309(6) Uani 1 1 d D U . . .
Cl7 Cl 0.3322(6) 1.3894(3) 0.9995(2) 0.0386(16) Uani 1 1 d D U . . .
S71 S 0.1887(5) 1.5383(3) 1.0132(2) 0.0309(14) Uani 1 1 d D U . . .
S72 S 0.3299(5) 1.5218(3) 0.90378(19) 0.0264(13) Uani 1 1 d D U . . .
C71 C 0.1218(9) 1.5548(9) 0.9573(4) 0.0297(3) Uiso 1 1 d D U . . .
C72 C 0.0065(10) 1.5718(10) 0.9589(5) 0.0363(4) Uiso 1 1 d D U . . .
H72 H -0.0377 1.5752 0.9911 0.044 Uiso 1 1 calc R U . . .
C73 C -0.0453(12) 1.5837(10) 0.9150(5) 0.0406(5) Uiso 1 1 d D U . . .
H73 H -0.1241 1.5963 0.9170 0.049 Uiso 1 1 calc R U . . .
C74 C 0.0185(12) 1.5773(10) 0.8676(5) 0.0406(5) Uiso 1 1 d D U . . .
H74 H -0.0168 1.5854 0.8372 0.049 Uiso 1 1 calc R U . . .
C75 C 0.1322(12) 1.5592(11) 0.8650(5) 0.0363(4) Uiso 1 1 d D U . . .
H75 H 0.1760 1.5554 0.8327 0.044 Uiso 1 1 calc R U . . .
C76 C 0.1834(9) 1.5465(11) 0.9099(4) 0.0297(3) Uiso 1 1 d D U . . .
As8 As 0.1869(2) 0.10006(14) 0.53325(10) 0.0331(7) Uani 1 1 d D U . . .
Cl8 Cl 0.1940(6) 0.2026(3) 0.5011(2) 0.0407(16) Uani 1 1 d D U . . .
S81 S 0.3648(5) 0.0564(3) 0.5195(2) 0.0405(17) Uani 1 1 d D U . . .
S82 S 0.1944(5) 0.0950(3) 0.6160(2) 0.0292(14) Uani 1 1 d D U . . .
C81 C 0.4137(9) 0.0600(10) 0.5766(4) 0.0297(3) Uiso 1 1 d D U . . .
C82 C 0.5268(11) 0.0456(10) 0.5815(5) 0.0363(4) Uiso 1 1 d D U . . .
H82 H 0.5790 0.0371 0.5524 0.044 Uiso 1 1 calc R U . . .
C83 C 0.5653(12) 0.0434(10) 0.6274(5) 0.0406(5) Uiso 1 1 d D U . . .
H83 H 0.6428 0.0315 0.6304 0.049 Uiso 1 1 calc R U . . .
C84 C 0.4898(12) 0.0585(10) 0.6692(6) 0.0406(5) Uiso 1 1 d D U . . .
H84 H 0.5160 0.0588 0.7006 0.049 Uiso 1 1 calc R U . . .
C85 C 0.3769(12) 0.0731(10) 0.6657(5) 0.0363(4) Uiso 1 1 d D U . . .
H85 H 0.3256 0.0822 0.6949 0.044 Uiso 1 1 calc R U . . .
C86 C 0.3379(9) 0.0745(11) 0.6197(5) 0.0297(3) Uiso 1 1 d D U . . .
As9 As 0.2322(2) 0.27670(13) 0.59850(10) 0.0310(7) Uani 1 1 d D U . . .
Cl9 Cl 0.2542(6) 0.3778(3) 0.5864(2) 0.0353(15) Uani 1 1 d D U . . .
S91 S 0.4006(5) 0.2301(3) 0.5710(2) 0.0355(16) Uani 1 1 d D U . . .
S92 S 0.2565(5) 0.2449(3) 0.6810(2) 0.0355(16) Uani 1 1 d D U . . .
C91 C 0.4663(9) 0.2196(9) 0.6267(4) 0.0297(3) Uiso 1 1 d D U . . .
C92 C 0.5807(10) 0.2000(9) 0.6229(5) 0.0363(4) Uiso 1 1 d D U . . .
H92 H 0.6227 0.1973 0.5900 0.044 Uiso 1 1 calc R U . . .
C93 C 0.6337(12) 0.1843(9) 0.6666(5) 0.0406(5) Uiso 1 1 d D U . . .
H93 H 0.7123 0.1704 0.6641 0.049 Uiso 1 1 calc R U . . .
C94 C 0.5712(12) 0.1889(10) 0.7148(5) 0.0406(5) Uiso 1 1 d D U . . .
H94 H 0.6082 0.1789 0.7449 0.049 Uiso 1 1 calc R U . . .
C95 C 0.4570(11) 0.2078(10) 0.7193(5) 0.0363(4) Uiso 1 1 d D U . . .
H95 H 0.4153 0.2114 0.7521 0.044 Uiso 1 1 calc R U . . .
C96 C 0.4035(9) 0.2217(10) 0.6749(4) 0.0297(3) Uiso 1 1 d D U . . .
As10 As 0.2243(2) 1.14034(14) 0.87491(10) 0.0345(7) Uani 1 1 d D U . . .
Cl10 Cl 0.2116(6) 1.0403(3) 0.9143(2) 0.0453(17) Uani 1 1 d D U . . .
S101 S 0.0471(5) 1.1865(3) 0.8857(2) 0.0442(17) Uani 1 1 d D U . . .
S102 S 0.2188(5) 1.1364(4) 0.7932(2) 0.0368(17) Uani 1 1 d D U . . .
C101 C -0.0005(9) 1.1777(10) 0.8298(5) 0.0297(3) Uiso 1 1 d D U . . .
C102 C -0.1151(10) 1.1911(10) 0.8269(5) 0.0363(4) Uiso 1 1 d D U . . .
H102 H -0.1664 1.2039 0.8550 0.044 Uiso 1 1 calc R U . . .
C103 C -0.1527(12) 1.1857(9) 0.7833(5) 0.0406(5) Uiso 1 1 d D U . . .
H103 H -0.2306 1.1923 0.7820 0.049 Uiso 1 1 calc R U . . .
C104 C -0.0786(12) 1.1706(11) 0.7410(6) 0.0406(5) Uiso 1 1 d D U . . .
H104 H -0.1059 1.1710 0.7097 0.049 Uiso 1 1 calc R U . . .
C105 C 0.0354(12) 1.1550(10) 0.7440(6) 0.0363(4) Uiso 1 1 d D U . . .
H105 H 0.0861 1.1425 0.7157 0.044 Uiso 1 1 calc R U . . .
C106 C 0.0744(9) 1.1580(10) 0.7891(5) 0.0297(3) Uiso 1 1 d D U . . .
As11 As -0.0961(2) 0.08798(14) 0.48795(10) 0.0353(7) Uani 1 1 d D U . . .
Cl11 Cl -0.1403(7) 0.0093(3) 0.5532(2) 0.0523(19) Uani 1 1 d D U . . .
S111 S -0.2511(5) 0.1595(3) 0.4929(2) 0.0391(16) Uani 1 1 d D U . . .
S112 S -0.1384(5) 0.0581(3) 0.4211(2) 0.0354(16) Uani 1 1 d D U . . .
C111 C -0.3270(10) 0.1437(7) 0.4492(6) 0.0297(3) Uiso 1 1 d D U . . .
C112 C -0.4353(11) 0.1753(8) 0.4451(6) 0.0363(4) Uiso 1 1 d D U . . .
H112 H -0.4682 0.2058 0.4655 0.044 Uiso 1 1 calc R U . . .
C113 C -0.4961(12) 0.1626(8) 0.4115(6) 0.0406(5) Uiso 1 1 d D U . . .
H113 H -0.5724 0.1821 0.4106 0.049 Uiso 1 1 calc R U . . .
C114 C -0.4455(12) 0.1211(8) 0.3785(6) 0.0406(5) Uiso 1 1 d D U . . .
H114 H -0.4855 0.1152 0.3533 0.049 Uiso 1 1 calc R U . . .
C115 C -0.3380(12) 0.0887(9) 0.3828(7) 0.0363(4) Uiso 1 1 d D U . . .
H115 H -0.3039 0.0605 0.3605 0.044 Uiso 1 1 calc R U . . .
C116 C -0.2787(10) 0.0971(7) 0.4200(6) 0.0297(3) Uiso 1 1 d D U . . .
As12 As 0.1400(2) 0.79284(14) 0.72290(11) 0.0400(7) Uani 1 1 d D U . . .
Cl12 Cl 0.0969(7) 0.7023(3) 0.7714(2) 0.058(2) Uani 1 1 d D U . . .
S121 S -0.0138(6) 0.8588(3) 0.7402(3) 0.062(2) Uani 1 1 d D U . . .
S122 S 0.0967(6) 0.7862(3) 0.6483(2) 0.0444(17) Uani 1 1 d D U . . .
C121 C -0.0909(9) 0.8573(7) 0.6907(5) 0.0297(3) Uiso 1 1 d D U . . .
C122 C -0.2021(10) 0.8883(8) 0.6924(5) 0.0363(4) Uiso 1 1 d D U . . .
H122 H -0.2347 0.9098 0.7198 0.044 Uiso 1 1 calc R U . . .
C123 C -0.2643(12) 0.8879(9) 0.6550(5) 0.0406(5) Uiso 1 1 d D U . . .
H123 H -0.3402 0.9087 0.6562 0.049 Uiso 1 1 calc R U . . .
C124 C -0.2156(11) 0.8568(7) 0.6153(6) 0.0406(5) Uiso 1 1 d D U . . .
H124 H -0.2589 0.8567 0.5893 0.049 Uiso 1 1 calc R U . . .
C125 C -0.1062(10) 0.8261(7) 0.6124(5) 0.0363(4) Uiso 1 1 d D U . . .
H125 H -0.0741 0.8054 0.5845 0.044 Uiso 1 1 calc R U . . .
C126 C -0.0424(9) 0.8258(8) 0.6510(5) 0.0297(3) Uiso 1 1 d D U . . .
As13 As 0.3604(2) 0.62116(14) 0.71987(11) 0.0377(7) Uani 1 1 d D U . . .
Cl13 Cl 0.3816(7) 0.7159(3) 0.6701(2) 0.0508(18) Uani 1 1 d D U . . .
S131 S 0.5341(5) 0.5695(3) 0.7121(3) 0.0489(18) Uani 1 1 d D U . . .
S132 S 0.3701(5) 0.6358(3) 0.7983(2) 0.0380(16) Uani 1 1 d D U . . .
C131 C 0.5854(9) 0.5837(8) 0.7650(4) 0.0297(3) Uiso 1 1 d D U . . .
C132 C 0.6998(10) 0.5656(8) 0.7706(5) 0.0363(4) Uiso 1 1 d D U . . .
H132 H 0.7516 0.5517 0.7432 0.044 Uiso 1 1 calc R U . . .
C133 C 0.7366(12) 0.5679(9) 0.8156(5) 0.0406(5) Uiso 1 1 d D U . . .
H133 H 0.8112 0.5491 0.8216 0.049 Uiso 1 1 calc R U . . .
C134 C 0.6651(12) 0.5977(11) 0.8525(6) 0.0406(5) Uiso 1 1 d D U . . .
H134 H 0.6933 0.6057 0.8808 0.049 Uiso 1 1 calc R U . . .
C135 C 0.5522(12) 0.6157(9) 0.8474(6) 0.0363(4) Uiso 1 1 d D U . . .
H135 H 0.5014 0.6319 0.8741 0.044 Uiso 1 1 calc R U . . .
C136 C 0.5134(9) 0.6099(10) 0.8032(5) 0.0297(3) Uiso 1 1 d D U . . .
As14 As -0.0508(2) 0.25776(14) 0.56798(11) 0.0358(6) Uani 1 1 d D U . . .
Cl14 Cl -0.0778(5) 0.1575(3) 0.5880(2) 0.0320(14) Uani 1 1 d D U . . .
S141 S -0.2160(5) 0.3095(3) 0.5951(2) 0.0435(16) Uani 1 1 d D U . . .
S142 S -0.0834(6) 0.2825(3) 0.4871(2) 0.0465(17) Uani 1 1 d D U . . .
C141 C -0.2884(9) 0.3183(9) 0.5432(4) 0.0297(3) Uiso 1 1 d D U . . .
C142 C -0.4022(10) 0.3414(9) 0.5485(5) 0.0363(4) Uiso 1 1 d D U . . .
H142 H -0.4419 0.3470 0.5812 0.044 Uiso 1 1 calc R U . . .
C143 C -0.4564(12) 0.3560(9) 0.5053(5) 0.0406(5) Uiso 1 1 d D U . . .
H143 H -0.5349 0.3706 0.5085 0.049 Uiso 1 1 calc R U . . .
C144 C -0.3989(11) 0.3498(8) 0.4577(5) 0.0406(5) Uiso 1 1 d D U . . .
H144 H -0.4381 0.3615 0.4282 0.049 Uiso 1 1 calc R U . . .
C145 C -0.2849(11) 0.3270(9) 0.4514(5) 0.0363(4) Uiso 1 1 d D U . . .
H145 H -0.2461 0.3214 0.4185 0.044 Uiso 1 1 calc R U . . .
C146 C -0.2293(9) 0.3123(9) 0.4950(4) 0.0297(3) Uiso 1 1 d D U . . .
As15 As 0.5155(2) 1.14918(14) 0.91594(11) 0.0398(7) Uani 1 1 d D U . . .
Cl15 Cl 0.5546(7) 1.2305(3) 0.8524(2) 0.0490(18) Uani 1 1 d D U . . .
S151 S 0.6756(6) 1.0825(3) 0.9129(3) 0.057(2) Uani 1 1 d D U . . .
S152 S 0.5482(5) 1.1787(3) 0.9846(2) 0.0338(15) Uani 1 1 d D U . . .
C151 C 0.7449(9) 1.1019(7) 0.9574(5) 0.0297(3) Uiso 1 1 d D U . . .
C152 C 0.8530(10) 1.0710(7) 0.9640(5) 0.0363(4) Uiso 1 1 d D U . . .
H152 H 0.8898 1.0416 0.9430 0.044 Uiso 1 1 calc R U . . .
C153 C 0.9084(12) 1.0823(7) 1.0006(6) 0.0406(5) Uiso 1 1 d D U . . .
H153 H 0.9825 1.0607 1.0050 0.049 Uiso 1 1 calc R U . . .
C154 C 0.8547(12) 1.1255(8) 1.0307(6) 0.0406(5) Uiso 1 1 d D U . . .
H154 H 0.8948 1.1374 1.0528 0.049 Uiso 1 1 calc R U . . .
C155 C 0.7431(12) 1.1513(9) 1.0287(7) 0.0363(4) Uiso 1 1 d D U . . .
H155 H 0.7039 1.1760 1.0531 0.044 Uiso 1 1 calc R U . . .
C156 C 0.6872(10) 1.1414(8) 0.9910(6) 0.0297(3) Uiso 1 1 d D U . . .
As16 As 0.0606(3) 0.61541(14) 0.68259(11) 0.0439(7) Uani 1 1 d D U . . .
Cl16 Cl 0.0316(6) 0.5273(3) 0.7411(2) 0.0485(18) Uani 1 1 d D U . . .
S161 S -0.1097(6) 0.6734(3) 0.6880(3) 0.057(2) Uani 1 1 d D U . . .
S162 S 0.0442(5) 0.5895(3) 0.6098(2) 0.0437(18) Uani 1 1 d D U . . .
C161 C -0.1640(9) 0.6561(7) 0.6371(5) 0.0297(3) Uiso 1 1 d D U . . .
C162 C -0.2771(10) 0.6787(7) 0.6323(5) 0.0363(4) Uiso 1 1 d D U . . .
H162 H -0.3228 0.7028 0.6557 0.044 Uiso 1 1 calc R U . . .
C163 C -0.3218(12) 0.6655(8) 0.5930(6) 0.0406(5) Uiso 1 1 d D U . . .
H163 H -0.4002 0.6754 0.5922 0.049 Uiso 1 1 calc R U . . .
C164 C -0.2522(12) 0.6378(10) 0.5549(6) 0.0406(5) Uiso 1 1 d D U . . .
H164 H -0.2793 0.6382 0.5236 0.049 Uiso 1 1 calc R U . . .
C165 C -0.1429(12) 0.6095(9) 0.5624(6) 0.0363(4) Uiso 1 1 d D U . . .
H165 H -0.0995 0.5829 0.5403 0.044 Uiso 1 1 calc R U . . .
C166 C -0.0975(9) 0.6208(9) 0.6030(6) 0.0297(3) Uiso 1 1 d D U . . .
As17 As 0.4555(2) 0.97449(14) 0.85434(12) 0.0454(7) Uani 1 1 d D U . . .
Cl17 Cl 0.4930(6) 1.0715(3) 0.8202(3) 0.0461(17) Uani 1 1 d D U . . .
S171 S 0.6179(5) 0.9162(3) 0.8312(3) 0.071(2) Uani 1 1 d D U . . .
S172 S 0.4919(5) 0.9610(4) 0.9339(2) 0.066(2) Uani 1 1 d D U . . .
C171 C 0.6930(8) 0.9118(7) 0.8821(4) 0.0297(3) Uiso 1 1 d D U . . .
C172 C 0.8072(9) 0.8869(7) 0.8785(4) 0.0363(4) Uiso 1 1 d D U . . .
H172 H 0.8455 0.8758 0.8470 0.044 Uiso 1 1 calc R U . . .
C173 C 0.8646(11) 0.8782(8) 0.9199(4) 0.0406(5) Uiso 1 1 d D U . . .
H173 H 0.9421 0.8606 0.9173 0.049 Uiso 1 1 calc R U . . .
C174 C 0.8100(11) 0.8949(8) 0.9653(5) 0.0406(5) Uiso 1 1 d D U . . .
H174 H 0.8487 0.8874 0.9946 0.049 Uiso 1 1 calc R U . . .
C175 C 0.6988(10) 0.9225(7) 0.9679(5) 0.0363(4) Uiso 1 1 d D U . . .
H175 H 0.6629 0.9365 0.9986 0.044 Uiso 1 1 calc R U . . .
C176 C 0.6374(8) 0.9306(7) 0.9272(4) 0.0297(3) Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 S11 2.199(6) . ?
As1 S12 2.232(6) . ?
As1 Cl1 2.282(6) . ?
S11 C11 1.747(10) . ?
S12 C16 1.768(10) . ?
C11 C12 1.387(11) . ?
C11 C16 1.401(10) . ?
C12 C13 1.372(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.411(11) . ?
C15 H15 0.9500 . ?
As2 S21 2.206(6) . ?
As2 S22 2.218(6) . ?
As2 Cl2 2.298(6) . ?
S21 C21 1.765(9) . ?
S22 C26 1.760(10) . ?
C21 C22 1.386(11) . ?
C21 C26 1.400(10) . ?
C22 C23 1.374(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.404(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(11) . ?
C25 H25 0.9500 . ?
As3 S31 2.205(6) . ?
As3 S32 2.209(5) . ?
As3 Cl3 2.287(6) . ?
S31 C31 1.762(10) . ?
S32 C36 1.753(10) . ?
C31 C36 1.392(10) . ?
C31 C32 1.402(11) . ?
C32 C33 1.371(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.361(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.405(11) . ?
C35 H35 0.9500 . ?
As4 S42 2.207(6) . ?
As4 S41 2.211(6) . ?
As4 Cl4 2.285(6) . ?
S41 C41 1.771(9) . ?
S42 C46 1.762(10) . ?
C41 C42 1.389(11) . ?
C41 C46 1.397(10) . ?
C42 C43 1.382(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.366(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.398(11) . ?
C45 H45 0.9500 . ?
As5 S51 2.210(6) . ?
As5 S52 2.218(6) . ?
As5 Cl5 2.283(6) . ?
S51 C51 1.771(9) . ?
S52 C56 1.769(10) . ?
C51 C52 1.385(11) . ?
C51 C56 1.392(10) . ?
C52 C53 1.383(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.375(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.377(12) . ?
C54 H54 0.9500 . ?
C55 C56 1.394(11) . ?
C55 H55 0.9500 . ?
As6 S62 2.205(6) . ?
As6 S61 2.210(6) . ?
As6 Cl6 2.300(6) . ?
S61 C61 1.768(9) . ?
S62 C66 1.760(10) . ?
C61 C62 1.391(11) . ?
C61 C66 1.397(10) . ?
C62 C63 1.384(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.384(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(12) . ?
C64 H64 0.9500 . ?
C65 C66 1.396(11) . ?
C65 H65 0.9500 . ?
As7 S72 2.206(5) . ?
As7 S71 2.211(6) . ?
As7 Cl7 2.313(6) . ?
S71 C71 1.757(9) . ?
S72 C76 1.767(10) . ?
C71 C72 1.390(11) . ?
C71 C76 1.392(10) . ?
C72 C73 1.376(11) . ?
C72 H72 0.9500 . ?
C73 C74 1.394(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.372(12) . ?
C74 H74 0.9500 . ?
C75 C76 1.395(11) . ?
C75 H75 0.9500 . ?
As8 S82 2.206(5) . ?
As8 S81 2.207(6) . ?
As8 Cl8 2.287(6) . ?
S81 C81 1.760(9) . ?
S82 C86 1.750(10) . ?
C81 C82 1.389(11) . ?
C81 C86 1.408(10) . ?
C82 C83 1.376(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.385(11) . ?
C83 H83 0.9500 . ?
C84 C85 1.379(11) . ?
C84 H84 0.9500 . ?
C85 C86 1.387(11) . ?
C85 H85 0.9500 . ?
As9 S91 2.200(6) . ?
As9 S92 2.207(6) . ?
As9 Cl9 2.296(6) . ?
S91 C91 1.762(10) . ?
S92 C96 1.769(10) . ?
C91 C92 1.380(11) . ?
C91 C96 1.394(10) . ?
C92 C93 1.374(11) . ?
C92 H92 0.9500 . ?
C93 C94 1.400(11) . ?
C93 H93 0.9500 . ?
C94 C95 1.377(11) . ?
C94 H94 0.9500 . ?
C95 C96 1.397(11) . ?
C95 H95 0.9500 . ?
As10 S101 2.208(7) . ?
As10 S102 2.218(5) . ?
As10 Cl10 2.285(6) . ?
S101 C101 1.762(9) . ?
S102 C106 1.762(10) . ?
C101 C106 1.391(10) . ?
C101 C102 1.398(11) . ?
C102 C103 1.366(11) . ?
C102 H102 0.9500 . ?
C103 C104 1.387(12) . ?
C103 H103 0.9500 . ?
C104 C105 1.390(12) . ?
C104 H104 0.9500 . ?
C105 C106 1.394(11) . ?
C105 H105 0.9500 . ?
As11 S111 2.213(6) . ?
As11 S112 2.226(5) . ?
As11 Cl11 2.277(6) . ?
S111 C111 1.759(9) . ?
S112 C116 1.763(10) . ?
C111 C112 1.379(11) . ?
C111 C116 1.413(11) . ?
C112 C113 1.380(11) . ?
C112 H112 0.9500 . ?
C113 C114 1.400(12) . ?
C113 H113 0.9500 . ?
C114 C115 1.375(11) . ?
C114 H114 0.9500 . ?
C115 C116 1.401(11) . ?
C115 H115 0.9500 . ?
As12 S121 2.186(7) . ?
As12 S122 2.196(6) . ?
As12 Cl12 2.275(7) . ?
S121 C121 1.771(9) . ?
S122 C126 1.751(10) . ?
C121 C126 1.386(10) . ?
C121 C122 1.395(11) . ?
C122 C123 1.367(11) . ?
C122 H122 0.9500 . ?
C123 C124 1.382(11) . ?
C123 H123 0.9500 . ?
C124 C125 1.373(11) . ?
C124 H124 0.9500 . ?
C125 C126 1.401(11) . ?
C125 H125 0.9500 . ?
As13 S131 2.203(6) . ?
As13 S132 2.221(6) . ?
As13 Cl13 2.286(7) . ?
S131 C131 1.764(9) . ?
S132 C136 1.758(10) . ?
C131 C136 1.384(10) . ?
C131 C132 1.409(11) . ?
C132 C133 1.371(11) . ?
C132 H132 0.9500 . ?
C133 C134 1.395(12) . ?
C133 H133 0.9500 . ?
C134 C135 1.388(12) . ?
C134 H134 0.9500 . ?
C135 C136 1.390(11) . ?
C135 H135 0.9500 . ?
As14 S142 2.189(6) . ?
As14 S141 2.207(6) . ?
As14 Cl14 2.284(6) . ?
S141 C141 1.727(10) . ?
S142 C146 1.776(10) . ?
C141 C142 1.385(11) . ?
C141 C146 1.388(10) . ?
C142 C143 1.370(11) . ?
C142 H142 0.9500 . ?
C143 C144 1.371(11) . ?
C143 H143 0.9500 . ?
C144 C145 1.386(11) . ?
C144 H144 0.9500 . ?
C145 C146 1.392(11) . ?
C145 H145 0.9500 . ?
As15 S151 2.200(6) . ?
As15 S152 2.215(6) . ?
As15 Cl15 2.275(6) . ?
S151 C151 1.760(10) . ?
S152 C156 1.756(10) . ?
C151 C152 1.382(11) . ?
C151 C156 1.401(10) . ?
C152 C153 1.385(11) . ?
C152 H152 0.9500 . ?
C153 C154 1.382(12) . ?
C153 H153 0.9500 . ?
C154 C155 1.379(12) . ?
C154 H154 0.9500 . ?
C155 C156 1.398(11) . ?
C155 H155 0.9500 . ?
As16 S162 2.207(6) . ?
As16 S161 2.216(7) . ?
As16 Cl16 2.285(6) . ?
S161 C161 1.769(9) . ?
S162 C166 1.762(10) . ?
C161 C166 1.385(10) . ?
C161 C162 1.396(11) . ?
C162 C163 1.382(11) . ?
C162 H162 0.9500 . ?
C163 C164 1.385(12) . ?
C163 H163 0.9500 . ?
C164 C165 1.388(12) . ?
C164 H164 0.9500 . ?
C165 C166 1.400(11) . ?
C165 H165 0.9500 . ?
As17 S172 2.187(7) . ?
As17 S171 2.214(6) . ?
As17 Cl17 2.285(6) . ?
S171 C171 1.748(9) . ?
S172 C176 1.773(10) . ?
C171 C176 1.387(10) . ?
C171 C172 1.396(11) . ?
C172 C173 1.370(11) . ?
C172 H172 0.9500 . ?
C173 C174 1.372(11) . ?
C173 H173 0.9500 . ?
C174 C175 1.375(11) . ?
C174 H174 0.9500 . ?
C175 C176 1.388(11) . ?
C175 H175 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
S11 As1 S12 93.4(2) . . ?
S11 As1 Cl1 101.1(3) . . ?
S12 As1 Cl1 99.5(3) . . ?
C11 S11 As1 102.2(4) . . ?
C16 S12 As1 100.5(4) . . ?
C12 C11 C16 121.8(9) . . ?
C12 C11 S11 117.5(9) . . ?
C16 C11 S11 120.8(8) . . ?
C13 C12 C11 119.9(11) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 118.9(12) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 122.2(12) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 119.0(11) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C11 C16 C15 118.0(9) . . ?
C11 C16 S12 121.7(8) . . ?
C15 C16 S12 120.3(9) . . ?
S21 As2 S22 93.5(2) . . ?
S21 As2 Cl2 100.1(3) . . ?
S22 As2 Cl2 100.2(3) . . ?
C21 S21 As2 100.9(5) . . ?
C26 S22 As2 100.9(4) . . ?
C22 C21 C26 122.0(9) . . ?
C22 C21 S21 117.2(8) . . ?
C26 C21 S21 120.6(8) . . ?
C23 C22 C21 118.3(11) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C22 C23 C24 120.6(12) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 121.0(12) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.1(11) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C21 C26 C25 118.7(9) . . ?
C21 C26 S22 121.5(8) . . ?
C25 C26 S22 119.8(9) . . ?
S31 As3 S32 93.3(2) . . ?
S31 As3 Cl3 101.1(3) . . ?
S32 As3 Cl3 100.4(3) . . ?
C31 S31 As3 100.9(4) . . ?
C36 S32 As3 101.7(4) . . ?
C36 C31 C32 118.6(9) . . ?
C36 C31 S31 122.0(8) . . ?
C32 C31 S31 119.4(8) . . ?
C33 C32 C31 121.0(11) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.2(12) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 119.8(12) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 121.2(11) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C35 119.1(9) . . ?
C31 C36 S32 120.3(8) . . ?
C35 C36 S32 120.6(9) . . ?
S42 As4 S41 92.8(2) . . ?
S42 As4 Cl4 99.8(3) . . ?
S41 As4 Cl4 99.5(3) . . ?
C41 S41 As4 101.7(4) . . ?
C46 S42 As4 101.8(4) . . ?
C42 C41 C46 118.7(9) . . ?
C42 C41 S41 121.2(8) . . ?
C46 C41 S41 120.0(8) . . ?
C43 C42 C41 120.7(11) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 120.1(12) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 119.9(12) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.3(11) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.3(9) . . ?
C41 C46 S42 121.2(8) . . ?
C45 C46 S42 118.5(9) . . ?
S51 As5 S52 93.5(2) . . ?
S51 As5 Cl5 100.1(3) . . ?
S52 As5 Cl5 100.0(3) . . ?
C51 S51 As5 100.6(4) . . ?
C56 S52 As5 100.3(4) . . ?
C52 C51 C56 120.0(9) . . ?
C52 C51 S51 119.5(8) . . ?
C56 C51 S51 120.5(8) . . ?
C53 C52 C51 119.4(11) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C54 C53 C52 120.6(12) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 120.4(12) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C56 119.6(11) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C51 C56 C55 119.6(9) . . ?
C51 C56 S52 121.8(8) . . ?
C55 C56 S52 118.6(9) . . ?
S62 As6 S61 92.2(2) . . ?
S62 As6 Cl6 99.5(3) . . ?
S61 As6 Cl6 100.6(3) . . ?
C61 S61 As6 101.7(5) . . ?
C66 S62 As6 101.7(4) . . ?
C62 C61 C66 119.9(9) . . ?
C62 C61 S61 120.5(8) . . ?
C66 C61 S61 119.6(8) . . ?
C63 C62 C61 120.2(11) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C64 C63 C62 120.0(12) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120.2(12) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 120.2(11) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 119.2(9) . . ?
C65 C66 S62 119.6(9) . . ?
C61 C66 S62 121.1(8) . . ?
S72 As7 S71 92.8(2) . . ?
S72 As7 Cl7 99.6(2) . . ?
S71 As7 Cl7 100.5(3) . . ?
C71 S71 As7 101.8(4) . . ?
C76 S72 As7 100.8(4) . . ?
C72 C71 C76 117.5(9) . . ?
C72 C71 S71 122.2(8) . . ?
C76 C71 S71 120.1(8) . . ?
C73 C72 C71 121.8(11) . . ?
C73 C72 H72 119.1 . . ?
C71 C72 H72 119.1 . . ?
C72 C73 C74 119.6(12) . . ?
C72 C73 H73 120.2 . . ?
C74 C73 H73 120.2 . . ?
C75 C74 C73 120.0(12) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 119.7(11) . . ?
C74 C75 H75 120.1 . . ?
C76 C75 H75 120.1 . . ?
C71 C76 C75 121.3(9) . . ?
C71 C76 S72 121.5(8) . . ?
C75 C76 S72 117.2(9) . . ?
S82 As8 S81 92.9(2) . . ?
S82 As8 Cl8 100.3(2) . . ?
S81 As8 Cl8 100.6(3) . . ?
C81 S81 As8 101.7(4) . . ?
C86 S82 As8 102.1(4) . . ?
C82 C81 C86 118.1(9) . . ?
C82 C81 S81 121.4(8) . . ?
C86 C81 S81 120.3(8) . . ?
C83 C82 C81 121.8(11) . . ?
C83 C82 H82 119.1 . . ?
C81 C82 H82 119.1 . . ?
C82 C83 C84 119.3(12) . . ?
C82 C83 H83 120.4 . . ?
C84 C83 H83 120.4 . . ?
C85 C84 C83 120.4(12) . . ?
C85 C84 H84 119.8 . . ?
C83 C84 H84 119.8 . . ?
C84 C85 C86 120.3(11) . . ?
C84 C85 H85 119.8 . . ?
C86 C85 H85 119.8 . . ?
C85 C86 C81 120.0(9) . . ?
C85 C86 S82 119.1(9) . . ?
C81 C86 S82 120.9(8) . . ?
S91 As9 S92 93.8(2) . . ?
S91 As9 Cl9 101.4(3) . . ?
S92 As9 Cl9 99.8(3) . . ?
C91 S91 As9 99.8(4) . . ?
C96 S92 As9 99.8(4) . . ?
C92 C91 C96 120.5(9) . . ?
C92 C91 S91 118.2(8) . . ?
C96 C91 S91 120.6(8) . . ?
C93 C92 C91 119.9(11) . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C93 C94 119.7(12) . . ?
C92 C93 H93 120.2 . . ?
C94 C93 H93 120.2 . . ?
C95 C94 C93 121.0(12) . . ?
C95 C94 H94 119.5 . . ?
C93 C94 H94 119.5 . . ?
C94 C95 C96 119.0(11) . . ?
C94 C95 H95 120.5 . . ?
C96 C95 H95 120.5 . . ?
C91 C96 C95 119.8(9) . . ?
C91 C96 S92 121.4(8) . . ?
C95 C96 S92 118.8(9) . . ?
S101 As10 S102 93.0(2) . . ?
S101 As10 Cl10 100.0(3) . . ?
S102 As10 Cl10 100.3(3) . . ?
C101 S101 As10 101.6(5) . . ?
C106 S102 As10 101.4(4) . . ?
C106 C101 C102 120.3(9) . . ?
C106 C101 S101 120.8(8) . . ?
C102 C101 S101 118.9(8) . . ?
C103 C102 C101 119.3(11) . . ?
C103 C102 H102 120.3 . . ?
C101 C102 H102 120.3 . . ?
C102 C103 C104 120.9(12) . . ?
C102 C103 H103 119.6 . . ?
C104 C103 H103 119.6 . . ?
C103 C104 C105 120.3(12) . . ?
C103 C104 H104 119.9 . . ?
C105 C104 H104 119.9 . . ?
C104 C105 C106 119.1(11) . . ?
C104 C105 H105 120.4 . . ?
C106 C105 H105 120.4 . . ?
C101 C106 C105 119.8(9) . . ?
C101 C106 S102 121.3(8) . . ?
C105 C106 S102 118.8(9) . . ?
S111 As11 S112 93.6(2) . . ?
S111 As11 Cl11 101.1(3) . . ?
S112 As11 Cl11 99.9(3) . . ?
C111 S111 As11 102.1(4) . . ?
C116 S112 As11 100.5(4) . . ?
C112 C111 C116 120.2(9) . . ?
C112 C111 S111 119.7(8) . . ?
C116 C111 S111 120.1(8) . . ?
C111 C112 C113 120.1(11) . . ?
C111 C112 H112 119.9 . . ?
C113 C112 H112 119.9 . . ?
C112 C113 C114 120.2(12) . . ?
C112 C113 H113 119.9 . . ?
C114 C113 H113 119.9 . . ?
C115 C114 C113 120.0(12) . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C115 C116 120.3(11) . . ?
C114 C115 H115 119.8 . . ?
C116 C115 H115 119.8 . . ?
C115 C116 C111 118.7(9) . . ?
C115 C116 S112 118.3(8) . . ?
C111 C116 S112 122.2(8) . . ?
S121 As12 S122 93.9(3) . . ?
S121 As12 Cl12 100.7(3) . . ?
S122 As12 Cl12 98.9(3) . . ?
C121 S121 As12 101.2(4) . . ?
C126 S122 As12 101.5(4) . . ?
C126 C121 C122 120.3(9) . . ?
C126 C121 S121 121.0(8) . . ?
C122 C121 S121 118.7(8) . . ?
C123 C122 C121 120.3(11) . . ?
C123 C122 H122 119.9 . . ?
C121 C122 H122 119.9 . . ?
C122 C123 C124 119.2(12) . . ?
C122 C123 H123 120.4 . . ?
C124 C123 H123 120.4 . . ?
C125 C124 C123 121.9(11) . . ?
C125 C124 H124 119.1 . . ?
C123 C124 H124 119.1 . . ?
C124 C125 C126 119.1(10) . . ?
C124 C125 H125 120.4 . . ?
C126 C125 H125 120.4 . . ?
C121 C126 C125 119.2(9) . . ?
C121 C126 S122 121.1(7) . . ?
C125 C126 S122 119.7(8) . . ?
S131 As13 S132 92.8(2) . . ?
S131 As13 Cl13 100.1(3) . . ?
S132 As13 Cl13 101.2(3) . . ?
C131 S131 As13 101.9(4) . . ?
C136 S132 As13 101.6(4) . . ?
C136 C131 C132 118.6(9) . . ?
C136 C131 S131 120.7(8) . . ?
C132 C131 S131 120.6(8) . . ?
C133 C132 C131 120.2(11) . . ?
C133 C132 H132 119.9 . . ?
C131 C132 H132 119.9 . . ?
C132 C133 C134 120.4(12) . . ?
C132 C133 H133 119.8 . . ?
C134 C133 H133 119.8 . . ?
C135 C134 C133 119.0(12) . . ?
C135 C134 H134 120.5 . . ?
C133 C134 H134 120.5 . . ?
C134 C135 C136 120.1(11) . . ?
C134 C135 H135 119.9 . . ?
C136 C135 H135 119.9 . . ?
C131 C136 C135 120.8(9) . . ?
C131 C136 S132 121.4(8) . . ?
C135 C136 S132 117.8(8) . . ?
S142 As14 S141 92.9(3) . . ?
S142 As14 Cl14 99.7(3) . . ?
S141 As14 Cl14 101.8(3) . . ?
C141 S141 As14 101.7(4) . . ?
C146 S142 As14 100.3(4) . . ?
C142 C141 C146 121.0(9) . . ?
C142 C141 S141 119.0(8) . . ?
C146 C141 S141 119.1(8) . . ?
C143 C142 C141 118.5(11) . . ?
C143 C142 H142 120.7 . . ?
C141 C142 H142 120.7 . . ?
C142 C143 C144 120.9(12) . . ?
C142 C143 H143 119.6 . . ?
C144 C143 H143 119.6 . . ?
C143 C144 C145 121.6(12) . . ?
C143 C144 H144 119.2 . . ?
C145 C144 H144 119.2 . . ?
C144 C145 C146 117.8(11) . . ?
C144 C145 H145 121.1 . . ?
C146 C145 H145 121.1 . . ?
C141 C146 C145 120.2(9) . . ?
C141 C146 S142 122.0(8) . . ?
C145 C146 S142 117.7(8) . . ?
S151 As15 S152 92.4(2) . . ?
S151 As15 Cl15 101.5(3) . . ?
S152 As15 Cl15 100.5(3) . . ?
C151 S151 As15 102.5(4) . . ?
C156 S152 As15 102.9(4) . . ?
C152 C151 C156 119.6(9) . . ?
C152 C151 S151 119.0(8) . . ?
C156 C151 S151 120.7(8) . . ?
C151 C152 C153 120.9(11) . . ?
C151 C152 H152 119.5 . . ?
C153 C152 H152 119.5 . . ?
C154 C153 C152 119.3(12) . . ?
C154 C153 H153 120.3 . . ?
C152 C153 H153 120.3 . . ?
C155 C154 C153 120.2(12) . . ?
C155 C154 H154 119.9 . . ?
C153 C154 H154 119.9 . . ?
C154 C155 C156 120.4(11) . . ?
C154 C155 H155 119.8 . . ?
C156 C155 H155 119.8 . . ?
C155 C156 C151 118.8(9) . . ?
C155 C156 S152 121.1(9) . . ?
C151 C156 S152 120.1(8) . . ?
S162 As16 S161 93.5(2) . . ?
S162 As16 Cl16 100.7(3) . . ?
S161 As16 Cl16 100.3(3) . . ?
C161 S161 As16 101.2(4) . . ?
C166 S162 As16 101.9(4) . . ?
C166 C161 C162 120.3(9) . . ?
C166 C161 S161 121.6(8) . . ?
C162 C161 S161 118.1(8) . . ?
C163 C162 C161 119.3(11) . . ?
C163 C162 H162 120.3 . . ?
C161 C162 H162 120.3 . . ?
C162 C163 C164 119.9(12) . . ?
C162 C163 H163 120.0 . . ?
C164 C163 H163 120.0 . . ?
C163 C164 C165 119.9(12) . . ?
C163 C164 H164 120.0 . . ?
C165 C164 H164 120.0 . . ?
C164 C165 C166 118.9(11) . . ?
C164 C165 H165 120.5 . . ?
C166 C165 H165 120.5 . . ?
C161 C166 C165 119.9(9) . . ?
C161 C166 S162 121.1(8) . . ?
C165 C166 S162 119.0(8) . . ?
S172 As17 S171 92.4(3) . . ?
S172 As17 Cl17 101.3(3) . . ?
S171 As17 Cl17 100.0(3) . . ?
C171 S171 As17 102.2(4) . . ?
C176 S172 As17 101.3(4) . . ?
C176 C171 C172 120.1(8) . . ?
C176 C171 S171 119.5(7) . . ?
C172 C171 S171 120.3(8) . . ?
C173 C172 C171 120.6(10) . . ?
C173 C172 H172 119.7 . . ?
C171 C172 H172 119.7 . . ?
C172 C173 C174 120.0(11) . . ?
C172 C173 H173 120.0 . . ?
C174 C173 H173 120.0 . . ?
C173 C174 C175 119.4(11) . . ?
C173 C174 H174 120.3 . . ?
C175 C174 H174 120.3 . . ?
C174 C175 C176 122.1(10) . . ?
C174 C175 H175 118.9 . . ?
C176 C175 H175 118.9 . . ?
C171 C176 C175 117.7(9) . . ?
C171 C176 S172 121.5(7) . . ?
C175 C176 S172 120.7(8) . . ?

_refine_diff_density_max         0.645
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.128


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
