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

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1480204'
_audit_update_record             
;
2016-05-17 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C14 H9 As S2'
_chemical_formula_moiety         'C14 H9 As S2'
_chemical_formula_weight         316.27
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.101(12)
_cell_length_b                   8.356(7)
_cell_length_c                   12.010(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.889(9)
_cell_angle_gamma                90.0000
_cell_volume                     1310.0(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2678
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632.00
_exptl_absorpt_coefficient_mu    2.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_T_max  0.866

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            13431
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         3.121
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2983
_reflns_number_gt                2235
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0772
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2983
_refine_ls_number_parameters     154
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0275P)²+0.6709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.29250(3) 0.06909(4) 0.32989(3) 0.04591(13) Uani 1 4 d . . .
S1 S 0.43994(9) 0.09462(13) 0.67014(8) 0.0675(3) Uani 1 4 d . . .
S2 S 0.31102(9) -0.29550(13) 0.59112(10) 0.0728(3) Uani 1 4 d . . .
C1 C 0.3658(3) 0.1468(4) 0.4681(3) 0.0438(8) Uani 1 4 d . . .
C2 C 0.3695(3) 0.0310(4) 0.5503(3) 0.0479(8) Uani 1 4 d . . .
C3 C 0.3173(3) -0.1167(4) 0.5209(3) 0.0467(8) Uani 1 4 d . . .
C4 C 0.2690(3) -0.1245(4) 0.4148(3) 0.0487(8) Uani 1 4 d . . .
C5 C 0.4215(3) 0.2862(4) 0.5022(3) 0.0548(9) Uani 1 4 d . . .
C6 C 0.4646(3) 0.2748(5) 0.6089(4) 0.0682(11) Uani 1 4 d . . .
C7 C 0.2420(3) -0.3799(5) 0.4771(4) 0.0749(13) Uani 1 4 d . . .
C8 C 0.2257(3) -0.2784(4) 0.3897(4) 0.0626(10) Uani 1 4 d . . .
C9 C 0.1642(3) 0.1865(4) 0.3434(3) 0.0439(8) Uani 1 4 d . . .
C10 C 0.1047(3) 0.1713(4) 0.4329(3) 0.0541(9) Uani 1 4 d . . .
C11 C 0.0168(3) 0.2627(5) 0.4383(4) 0.0684(11) Uani 1 4 d . . .
C12 C -0.0116(4) 0.3702(5) 0.3547(5) 0.0781(13) Uani 1 4 d . . .
C13 C 0.0461(4) 0.3869(5) 0.2666(4) 0.0800(14) Uani 1 4 d . . .
C14 C 0.1339(3) 0.2943(5) 0.2601(3) 0.0625(10) Uani 1 4 d . . .
H5 H 0.4278 0.3752 0.45682 0.0657 Uiso 1 4 calc R . .
H6 H 0.5033 0.35584 0.64484 0.0819 Uiso 1 4 calc R . .
H7 H 0.21826 -0.48482 0.47587 0.0899 Uiso 1 4 calc R . .
H8 H 0.19077 -0.30553 0.32163 0.0751 Uiso 1 4 calc R . .
H10 H 0.12388 0.09922 0.48982 0.0649 Uiso 1 4 calc R . .
H11 H -0.02284 0.25118 0.49848 0.0820 Uiso 1 4 calc R . .
H12 H -0.07043 0.43168 0.35849 0.0937 Uiso 1 4 calc R . .
H13 H 0.02692 0.46026 0.21047 0.0960 Uiso 1 4 calc R . .
H14 H 0.17235 0.30538 0.19894 0.0750 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
As1 C1 1.957(3) yes . .
As1 C4 1.951(4) yes . .
As1 C9 1.965(4) yes . .
S1 C2 1.726(4) yes . .
S1 C6 1.719(4) yes . .
S2 C3 1.721(4) yes . .
S2 C7 1.726(5) yes . .
C1 C2 1.380(5) yes . .
C1 C5 1.416(5) yes . .
C2 C3 1.440(5) yes . .
C3 C4 1.375(5) yes . .
C4 C8 1.427(5) yes . .
C5 C6 1.358(6) yes . .
C7 C8 1.352(6) yes . .
C9 C10 1.386(5) yes . .
C9 C14 1.380(5) yes . .
C10 C11 1.388(6) yes . .
C11 C12 1.375(7) yes . .
C12 C13 1.359(7) yes . .
C13 C14 1.393(6) yes . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C8 H8 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C14 H14 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 As1 C4 85.38(15) yes . . .
C1 As1 C9 97.22(14) yes . . .
C4 As1 C9 101.34(15) yes . . .
C2 S1 C6 91.12(19) yes . . .
C3 S2 C7 90.53(19) yes . . .
As1 C1 C2 111.0(2) yes . . .
As1 C1 C5 136.2(3) yes . . .
C2 C1 C5 112.6(3) yes . . .
S1 C2 C1 111.3(3) yes . . .
S1 C2 C3 132.7(3) yes . . .
C1 C2 C3 116.0(3) yes . . .
S2 C3 C2 131.7(3) yes . . .
S2 C3 C4 112.1(3) yes . . .
C2 C3 C4 116.1(3) yes . . .
As1 C4 C3 111.4(2) yes . . .
As1 C4 C8 135.6(3) yes . . .
C3 C4 C8 112.5(3) yes . . .
C1 C5 C6 112.2(3) yes . . .
S1 C6 C5 112.8(3) yes . . .
S2 C7 C8 113.4(3) yes . . .
C4 C8 C7 111.5(4) yes . . .
As1 C9 C10 124.1(2) yes . . .
As1 C9 C14 117.5(3) yes . . .
C10 C9 C14 118.4(3) yes . . .
C9 C10 C11 120.7(3) yes . . .
C10 C11 C12 119.9(4) yes . . .
C11 C12 C13 120.1(4) yes . . .
C12 C13 C14 120.2(4) yes . . .
C9 C14 C13 120.6(4) yes . . .
C1 C5 H5 123.919 no . . .
C6 C5 H5 123.914 no . . .
S1 C6 H6 123.619 no . . .
C5 C6 H6 123.619 no . . .
S2 C7 H7 123.307 no . . .
C8 C7 H7 123.297 no . . .
C4 C8 H8 124.227 no . . .
C7 C8 H8 124.227 no . . .
C9 C10 H10 119.659 no . . .
C11 C10 H10 119.660 no . . .
C10 C11 H11 120.026 no . . .
C12 C11 H11 120.028 no . . .
C11 C12 H12 119.953 no . . .
C13 C12 H12 119.957 no . . .
C12 C13 H13 119.873 no . . .
C14 C13 H13 119.886 no . . .
C9 C14 H14 119.675 no . . .
C13 C14 H14 119.678 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 As1 C4 C3 -3.5(2) no . . . .
C1 As1 C4 C8 -173.5(3) no . . . .
C4 As1 C1 C2 3.1(2) no . . . .
C4 As1 C1 C5 177.7(3) no . . . .
C1 As1 C9 C10 -58.4(3) no . . . .
C1 As1 C9 C14 119.3(2) no . . . .
C9 As1 C1 C2 104.0(2) no . . . .
C9 As1 C1 C5 -81.4(3) no . . . .
C4 As1 C9 C10 28.3(3) no . . . .
C4 As1 C9 C14 -154.0(2) no . . . .
C9 As1 C4 C3 -99.9(2) no . . . .
C9 As1 C4 C8 90.0(3) no . . . .
C2 S1 C6 C5 -0.1(3) no . . . .
C6 S1 C2 C1 -0.4(3) no . . . .
C6 S1 C2 C3 178.3(3) no . . . .
C3 S2 C7 C8 0.8(3) no . . . .
C7 S2 C3 C2 -175.2(3) no . . . .
C7 S2 C3 C4 -0.5(3) no . . . .
As1 C1 C2 S1 176.75(16) no . . . .
As1 C1 C2 C3 -2.2(4) no . . . .
As1 C1 C5 C6 -175.4(2) no . . . .
C2 C1 C5 C6 -0.9(4) no . . . .
C5 C1 C2 S1 0.8(4) no . . . .
C5 C1 C2 C3 -178.1(3) no . . . .
S1 C2 C3 S2 -4.8(6) no . . . .
S1 C2 C3 C4 -179.3(2) no . . . .
C1 C2 C3 S2 173.8(3) no . . . .
C1 C2 C3 C4 -0.7(5) no . . . .
S2 C3 C4 As1 -172.40(18) no . . . .
S2 C3 C4 C8 0.1(4) no . . . .
C2 C3 C4 As1 3.2(4) no . . . .
C2 C3 C4 C8 175.7(3) no . . . .
As1 C4 C8 C7 170.5(3) no . . . .
C3 C4 C8 C7 0.5(5) no . . . .
C1 C5 C6 S1 0.6(5) no . . . .
S2 C7 C8 C4 -0.9(5) no . . . .
As1 C9 C10 C11 177.7(2) no . . . .
As1 C9 C14 C13 -177.2(2) no . . . .
C10 C9 C14 C13 0.7(5) no . . . .
C14 C9 C10 C11 -0.1(5) no . . . .
C9 C10 C11 C12 -0.4(5) no . . . .
C10 C11 C12 C13 0.2(6) no . . . .
C11 C12 C13 C14 0.5(7) no . . . .
C12 C13 C14 C9 -0.9(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C1 C10 3.417(6) no . .
C4 C10 3.297(5) no . .
C9 C12 2.782(6) no . .
C10 C13 2.749(6) no . .
C11 C14 2.750(6) no . .
As1 H5 3.3983 no . .
As1 H8 3.4005 no . .
As1 H10 3.0587 no . .
As1 H14 2.9031 no . .
S1 H5 3.4666 no . .
S2 H8 3.4779 no . .
C1 H6 3.1857 no . .
C1 H10 3.2268 no . .
C2 H5 3.2039 no . .
C2 H6 3.3754 no . .
C2 H10 3.2873 no . .
C3 H7 3.3640 no . .
C3 H8 3.2073 no . .
C3 H10 3.1071 no . .
C4 H7 3.1824 no . .
C4 H10 2.8659 no . .
C9 H11 3.2472 no . .
C9 H13 3.2449 no . .
C10 H12 3.2320 no . .
C10 H14 3.2184 no . .
C11 H13 3.2085 no . .
C12 H10 3.2283 no . .
C12 H14 3.2206 no . .
C13 H11 3.2071 no . .
C14 H10 3.2174 no . .
C14 H12 3.2274 no . .
H5 H6 2.3923 no . .
H7 H8 2.3858 no . .
H10 H11 2.3134 no . .
H11 H12 2.3048 no . .
H12 H13 2.2870 no . .
H13 H14 2.3171 no . .
S1 H5 3.4695 no . 4_555
S1 H6 3.0316 no . 2_646
S2 H5 3.5965 no . 1_545
S2 H5 3.5803 no . 3_656
S2 H8 3.4062 no . 4_545
S2 H12 3.4526 no . 3_556
C2 H14 3.5371 no . 4_555
C5 H5 3.4614 no . 3_666
C5 H7 3.2721 no . 1_565
C6 H5 3.3693 no . 3_666
C7 H5 3.2055 no . 1_545
C7 H11 3.1028 no . 3_556
C7 H12 3.1456 no . 3_556
C8 H11 3.0873 no . 3_556
C9 H7 3.2225 no . 1_565
C9 H12 3.3787 no . 2_545
C9 H13 3.1601 no . 2_545
C10 H7 3.2564 no . 1_565
C10 H13 2.9228 no . 2_545
C10 H14 3.2484 no . 4_555
C11 H7 3.3790 no . 1_565
C11 H12 3.5607 no . 3_566
C11 H13 3.1200 no . 2_545
C12 H7 3.4507 no . 1_565
C12 H8 3.3621 no . 2_555
C12 H13 3.5161 no . 2_545
C13 H7 3.4041 no . 1_565
C13 H8 3.2285 no . 1_565
C13 H8 3.5743 no . 2_555
C13 H10 3.5609 no . 4_554
C13 H11 3.4670 no . 4_554
C14 H7 3.2951 no . 1_565
C14 H8 3.4912 no . 1_565
C14 H10 3.3571 no . 4_554
C14 H12 3.4205 no . 2_545
C14 H13 3.5330 no . 2_545
H5 S1 3.4695 no . 4_554
H5 S2 3.5965 no . 1_565
H5 S2 3.5803 no . 3_656
H5 C5 3.4614 no . 3_666
H5 C6 3.3693 no . 3_666
H5 C7 3.2055 no . 1_565
H5 H5 2.9445 no . 3_666
H5 H6 2.7468 no . 3_666
H5 H7 3.0105 no . 1_565
H6 S1 3.0316 no . 2_656
H6 H5 2.7468 no . 3_666
H7 C5 3.2721 no . 1_545
H7 C9 3.2225 no . 1_545
H7 C10 3.2564 no . 1_545
H7 C11 3.3790 no . 1_545
H7 C12 3.4507 no . 1_545
H7 C13 3.4041 no . 1_545
H7 C14 3.2951 no . 1_545
H7 H5 3.0105 no . 1_545
H7 H11 3.2550 no . 3_556
H7 H12 2.9261 no . 3_556
H8 S2 3.4062 no . 4_544
H8 C12 3.3621 no . 2_545
H8 C13 3.2285 no . 1_545
H8 C13 3.5743 no . 2_545
H8 C14 3.4912 no . 1_545
H8 H11 3.2441 no . 3_556
H8 H12 3.2424 no . 2_545
H8 H13 3.1196 no . 1_545
H8 H14 3.5693 no . 1_545
H10 C13 3.5609 no . 4_555
H10 C14 3.3571 no . 4_555
H10 H11 3.2213 no . 3_556
H10 H13 3.1981 no . 2_545
H10 H13 3.0753 no . 4_555
H10 H14 2.6599 no . 4_555
H11 C7 3.1028 no . 3_556
H11 C8 3.0873 no . 3_556
H11 C13 3.4670 no . 4_555
H11 H7 3.2550 no . 3_556
H11 H8 3.2441 no . 3_556
H11 H10 3.2213 no . 3_556
H11 H12 3.3331 no . 3_566
H11 H13 3.4911 no . 2_545
H11 H13 3.1219 no . 4_555
H11 H14 3.3925 no . 4_555
H12 S2 3.4526 no . 3_556
H12 C7 3.1456 no . 3_556
H12 C9 3.3787 no . 2_555
H12 C11 3.5607 no . 3_566
H12 C14 3.4205 no . 2_555
H12 H7 2.9261 no . 3_556
H12 H8 3.2424 no . 2_555
H12 H11 3.3331 no . 3_566
H12 H14 3.4428 no . 2_555
H13 C9 3.1601 no . 2_555
H13 C10 2.9228 no . 2_555
H13 C11 3.1200 no . 2_555
H13 C12 3.5161 no . 2_555
H13 C14 3.5330 no . 2_555
H13 H8 3.1196 no . 1_565
H13 H10 3.1981 no . 2_555
H13 H10 3.0753 no . 4_554
H13 H11 3.4911 no . 2_555
H13 H11 3.1219 no . 4_554
H14 C2 3.5371 no . 4_554
H14 C10 3.2484 no . 4_554
H14 H8 3.5693 no . 1_565
H14 H10 2.6599 no . 4_554
H14 H11 3.3925 no . 4_554
H14 H12 3.4428 no . 2_545

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1480205'
_audit_update_record             
;
2016-05-17 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C14 H7 As Br2 S2'
_chemical_formula_moiety         'C14 H7 As Br2 S2'
_chemical_formula_weight         474.06
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   5.339(4)
_cell_length_b                   15.757(11)
_cell_length_c                   18.921(13)
_cell_angle_alpha                111.620(9)
_cell_angle_beta                 92.719(8)
_cell_angle_gamma                90.884(7)
_cell_volume                     1477.2(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3138
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904.00
_exptl_absorpt_coefficient_mu    7.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.127
_exptl_absorpt_correction_T_max  0.202

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            15714
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         3.115
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6743
_reflns_number_gt                4449
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1129
_refine_ls_wR_factor_gt          0.0931
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6743
_refine_ls_number_parameters     343
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0419P)²+0.8452P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.76676(12) 0.43800(5) 0.04240(3) 0.06188(19) Uani 1 2 d . . .
Br2 Br -0.16060(13) 0.34309(5) 0.44687(4) 0.06316(19) Uani 1 2 d . . .
Br3 Br -0.15751(12) 1.06482(5) 0.42881(4) 0.0663(2) Uani 1 2 d . . .
Br4 Br 1.04579(11) 1.20349(4) 0.10726(4) 0.05607(17) Uani 1 2 d . . .
As1 As -0.00047(10) 0.58800(4) 0.27374(3) 0.04314(15) Uani 1 2 d . . .
As2 As 0.22987(10) 0.94106(4) 0.11523(3) 0.04110(15) Uani 1 2 d . . .
S1 S 0.5466(3) 0.38122(9) 0.16802(8) 0.0488(3) Uani 1 2 d . . .
S2 S 0.2004(3) 0.34692(9) 0.32315(8) 0.0480(3) Uani 1 2 d . . .
S3 S 0.2462(3) 1.13413(9) 0.35039(7) 0.0454(3) Uani 1 2 d . . .
S4 S 0.6998(3) 1.18847(9) 0.22922(7) 0.0435(3) Uani 1 2 d . . .
C1 C 0.2589(9) 0.5199(3) 0.2094(3) 0.0383(11) Uani 1 2 d . . .
C2 C 0.3257(9) 0.4452(3) 0.2262(3) 0.0400(12) Uani 1 2 d . . .
C3 C 0.1957(10) 0.4333(3) 0.2877(3) 0.0415(12) Uani 1 2 d . . .
C4 C 0.0258(10) 0.4986(3) 0.3221(3) 0.0424(12) Uani 1 2 d . . .
C5 C 0.3892(10) 0.5254(4) 0.1475(3) 0.0424(12) Uani 1 2 d . . .
C6 C 0.5467(10) 0.4562(4) 0.1210(3) 0.0455(13) Uani 1 2 d . . .
C7 C -0.0315(10) 0.3983(4) 0.3833(3) 0.0437(12) Uani 1 2 d . . .
C8 C -0.1065(10) 0.4773(4) 0.3773(3) 0.0463(13) Uani 1 2 d . . .
C9 C 0.2228(10) 0.6867(3) 0.3426(3) 0.0398(12) Uani 1 2 d . . .
C10 C 0.4241(11) 0.6724(4) 0.3860(3) 0.0548(15) Uani 1 2 d . . .
C11 C 0.5874(12) 0.7441(4) 0.4293(3) 0.0601(16) Uani 1 2 d . . .
C12 C 0.5517(12) 0.8303(4) 0.4279(3) 0.0622(17) Uani 1 2 d . . .
C13 C 0.3571(13) 0.8450(4) 0.3854(3) 0.0577(16) Uani 1 2 d . . .
C14 C 0.1901(11) 0.7743(4) 0.3440(3) 0.0502(14) Uani 1 2 d . . .
C15 C 0.1619(9) 1.0006(3) 0.2225(3) 0.0391(11) Uani 1 2 d . . .
C16 C 0.3115(9) 1.0779(3) 0.2564(3) 0.0358(11) Uani 1 2 d . . .
C17 C 0.4884(9) 1.0989(3) 0.2100(3) 0.0339(11) Uani 1 2 d . . .
C18 C 0.4935(9) 1.0370(3) 0.1369(3) 0.0367(11) Uani 1 2 d . . .
C19 C -0.0106(10) 0.9859(4) 0.2719(3) 0.0448(13) Uani 1 2 d . . .
C20 C 0.0168(10) 1.0521(4) 0.3423(3) 0.0432(12) Uani 1 2 d . . .
C21 C 0.7955(10) 1.1430(4) 0.1374(3) 0.0438(13) Uani 1 2 d . . .
C22 C 0.6686(9) 1.0630(3) 0.0941(3) 0.0403(12) Uani 1 2 d . . .
C23 C 0.4519(9) 0.8457(3) 0.1228(3) 0.0398(12) Uani 1 2 d . . .
C24 C 0.6069(12) 0.8082(4) 0.0649(4) 0.0604(17) Uani 1 2 d . . .
C25 C 0.7724(13) 0.7419(5) 0.0666(5) 0.080(2) Uani 1 2 d . . .
C26 C 0.7763(12) 0.7135(4) 0.1268(4) 0.0672(19) Uani 1 2 d . . .
C27 C 0.6189(11) 0.7495(4) 0.1848(4) 0.0595(16) Uani 1 2 d . . .
C28 C 0.4560(11) 0.8159(4) 0.1824(3) 0.0478(13) Uani 1 2 d . . .
H5 H 0.36847 0.57102 0.12768 0.0509 Uiso 1 2 calc R . .
H8 H -0.22954 0.5133 0.40593 0.0556 Uiso 1 2 calc R . .
H10 H 0.44944 0.61413 0.38592 0.0658 Uiso 1 2 calc R . .
H11 H 0.71943 0.73436 0.45889 0.0721 Uiso 1 2 calc R . .
H12 H 0.66161 0.87845 0.45625 0.0747 Uiso 1 2 calc R . .
H13 H 0.33621 0.90293 0.38416 0.0692 Uiso 1 2 calc R . .
H14 H 0.05385 0.78569 0.31667 0.0603 Uiso 1 2 calc R . .
H19 H -0.12725 0.93733 0.25779 0.0538 Uiso 1 2 calc R . .
H22 H 0.6943 1.03002 0.04308 0.0483 Uiso 1 2 calc R . .
H24 H 0.60154 0.82724 0.02385 0.0724 Uiso 1 2 calc R . .
H25 H 0.87934 0.71706 0.02729 0.0954 Uiso 1 2 calc R . .
H26 H 0.88728 0.66926 0.12845 0.0807 Uiso 1 2 calc R . .
H27 H 0.62145 0.72946 0.22529 0.0714 Uiso 1 2 calc R . .
H28 H 0.34826 0.84049 0.22152 0.0574 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br1 C6 1.880(6) yes . .
Br2 C7 1.873(6) yes . .
Br3 C20 1.868(6) yes . .
Br4 C21 1.858(6) yes . .
As1 C1 1.948(5) yes . .
As1 C4 1.945(6) yes . .
As1 C9 1.959(5) yes . .
As2 C15 1.952(5) yes . .
As2 C18 1.964(5) yes . .
As2 C23 1.970(5) yes . .
S1 C2 1.722(5) yes . .
S1 C6 1.721(7) yes . .
S2 C3 1.725(6) yes . .
S2 C7 1.723(5) yes . .
S3 C16 1.726(5) yes . .
S3 C20 1.727(6) yes . .
S4 C17 1.713(5) yes . .
S4 C21 1.723(5) yes . .
C1 C2 1.375(8) yes . .
C1 C5 1.419(8) yes . .
C2 C3 1.450(8) yes . .
C3 C4 1.377(7) yes . .
C4 C8 1.423(9) yes . .
C5 C6 1.346(7) yes . .
C7 C8 1.356(9) yes . .
C9 C10 1.393(8) yes . .
C9 C14 1.384(8) yes . .
C10 C11 1.389(8) yes . .
C11 C12 1.383(10) yes . .
C12 C13 1.358(10) yes . .
C13 C14 1.383(8) yes . .
C15 C16 1.371(6) yes . .
C15 C19 1.416(8) yes . .
C16 C17 1.433(8) yes . .
C17 C18 1.370(6) yes . .
C18 C22 1.414(8) yes . .
C19 C20 1.356(7) yes . .
C21 C22 1.371(7) yes . .
C23 C24 1.363(8) yes . .
C23 C28 1.371(9) yes . .
C24 C25 1.387(10) yes . .
C25 C26 1.369(13) yes . .
C26 C27 1.368(9) yes . .
C27 C28 1.383(9) yes . .
C5 H5 0.930 no . .
C8 H8 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C14 H14 0.930 no . .
C19 H19 0.930 no . .
C22 H22 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C27 H27 0.930 no . .
C28 H28 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 As1 C4 85.4(2) yes . . .
C1 As1 C9 96.3(2) yes . . .
C4 As1 C9 100.9(2) yes . . .
C15 As2 C18 85.1(2) yes . . .
C15 As2 C23 99.1(2) yes . . .
C18 As2 C23 96.3(2) yes . . .
C2 S1 C6 89.3(3) yes . . .
C3 S2 C7 90.3(3) yes . . .
C16 S3 C20 90.3(2) yes . . .
C17 S4 C21 90.3(2) yes . . .
As1 C1 C2 111.8(4) yes . . .
As1 C1 C5 136.3(4) yes . . .
C2 C1 C5 111.8(4) yes . . .
S1 C2 C1 113.0(4) yes . . .
S1 C2 C3 131.7(4) yes . . .
C1 C2 C3 115.3(4) yes . . .
S2 C3 C2 131.4(4) yes . . .
S2 C3 C4 112.4(5) yes . . .
C2 C3 C4 116.0(5) yes . . .
As1 C4 C3 111.4(4) yes . . .
As1 C4 C8 136.1(4) yes . . .
C3 C4 C8 112.0(5) yes . . .
C1 C5 C6 111.4(6) yes . . .
Br1 C6 S1 118.9(3) yes . . .
Br1 C6 C5 126.5(5) yes . . .
S1 C6 C5 114.5(5) yes . . .
Br2 C7 S2 120.2(3) yes . . .
Br2 C7 C8 126.3(4) yes . . .
S2 C7 C8 113.5(5) yes . . .
C4 C8 C7 111.9(5) yes . . .
As1 C9 C10 123.4(4) yes . . .
As1 C9 C14 118.2(4) yes . . .
C10 C9 C14 118.1(5) yes . . .
C9 C10 C11 120.8(6) yes . . .
C10 C11 C12 119.3(6) yes . . .
C11 C12 C13 120.4(6) yes . . .
C12 C13 C14 120.3(6) yes . . .
C9 C14 C13 120.9(6) yes . . .
As2 C15 C16 110.8(4) yes . . .
As2 C15 C19 135.7(3) yes . . .
C16 C15 C19 113.4(4) yes . . .
S3 C16 C15 111.6(4) yes . . .
S3 C16 C17 131.3(3) yes . . .
C15 C16 C17 117.1(4) yes . . .
S4 C17 C16 131.6(3) yes . . .
S4 C17 C18 112.8(4) yes . . .
C16 C17 C18 115.6(4) yes . . .
As2 C18 C17 111.2(4) yes . . .
As2 C18 C22 136.0(3) yes . . .
C17 C18 C22 112.5(4) yes . . .
C15 C19 C20 111.1(5) yes . . .
Br3 C20 S3 117.6(2) yes . . .
Br3 C20 C19 128.9(4) yes . . .
S3 C20 C19 113.5(4) yes . . .
Br4 C21 S4 119.6(3) yes . . .
Br4 C21 C22 127.4(4) yes . . .
S4 C21 C22 113.0(4) yes . . .
C18 C22 C21 111.3(4) yes . . .
As2 C23 C24 117.1(5) yes . . .
As2 C23 C28 123.4(4) yes . . .
C24 C23 C28 119.5(5) yes . . .
C23 C24 C25 120.7(7) yes . . .
C24 C25 C26 119.1(7) yes . . .
C25 C26 C27 120.8(7) yes . . .
C26 C27 C28 119.3(7) yes . . .
C23 C28 C27 120.5(5) yes . . .
C1 C5 H5 124.324 no . . .
C6 C5 H5 124.318 no . . .
C4 C8 H8 124.063 no . . .
C7 C8 H8 124.067 no . . .
C9 C10 H10 119.598 no . . .
C11 C10 H10 119.602 no . . .
C10 C11 H11 120.337 no . . .
C12 C11 H11 120.318 no . . .
C11 C12 H12 119.782 no . . .
C13 C12 H12 119.773 no . . .
C12 C13 H13 119.845 no . . .
C14 C13 H13 119.840 no . . .
C9 C14 H14 119.553 no . . .
C13 C14 H14 119.543 no . . .
C15 C19 H19 124.442 no . . .
C20 C19 H19 124.437 no . . .
C18 C22 H22 124.340 no . . .
C21 C22 H22 124.338 no . . .
C23 C24 H24 119.651 no . . .
C25 C24 H24 119.653 no . . .
C24 C25 H25 120.424 no . . .
C26 C25 H25 120.440 no . . .
C25 C26 H26 119.603 no . . .
C27 C26 H26 119.592 no . . .
C26 C27 H27 120.349 no . . .
C28 C27 H27 120.345 no . . .
C23 C28 H28 119.738 no . . .
C27 C28 H28 119.727 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 As1 C4 C3 -2.2(3) no . . . .
C1 As1 C4 C8 -172.8(4) no . . . .
C4 As1 C1 C2 1.7(3) no . . . .
C4 As1 C1 C5 178.5(4) no . . . .
C1 As1 C9 C10 -59.3(4) no . . . .
C1 As1 C9 C14 115.8(4) no . . . .
C9 As1 C1 C2 102.1(3) no . . . .
C9 As1 C1 C5 -81.1(4) no . . . .
C4 As1 C9 C10 27.3(4) no . . . .
C4 As1 C9 C14 -157.6(3) no . . . .
C9 As1 C4 C3 -97.8(3) no . . . .
C9 As1 C4 C8 91.6(4) no . . . .
C15 As2 C18 C17 -4.6(3) no . . . .
C15 As2 C18 C22 -176.7(5) no . . . .
C18 As2 C15 C16 3.5(3) no . . . .
C18 As2 C15 C19 179.5(5) no . . . .
C15 As2 C23 C24 -158.7(3) no . . . .
C15 As2 C23 C28 21.6(4) no . . . .
C23 As2 C15 C16 99.1(3) no . . . .
C23 As2 C15 C19 -84.9(5) no . . . .
C18 As2 C23 C24 -72.6(3) no . . . .
C18 As2 C23 C28 107.7(3) no . . . .
C23 As2 C18 C17 -103.3(3) no . . . .
C23 As2 C18 C22 84.6(5) no . . . .
C2 S1 C6 Br1 177.7(3) no . . . .
C2 S1 C6 C5 -0.1(3) no . . . .
C6 S1 C2 C1 -0.0(3) no . . . .
C6 S1 C2 C3 178.3(4) no . . . .
C3 S2 C7 Br2 177.9(3) no . . . .
C3 S2 C7 C8 -0.7(3) no . . . .
C7 S2 C3 C2 -174.7(4) no . . . .
C7 S2 C3 C4 1.0(3) no . . . .
C16 S3 C20 Br3 179.5(4) no . . . .
C16 S3 C20 C19 -0.5(4) no . . . .
C20 S3 C16 C15 -0.1(4) no . . . .
C20 S3 C16 C17 179.3(5) no . . . .
C17 S4 C21 Br4 -179.9(4) no . . . .
C17 S4 C21 C22 0.5(4) no . . . .
C21 S4 C17 C16 -179.7(5) no . . . .
C21 S4 C17 C18 0.5(4) no . . . .
As1 C1 C2 S1 177.8(2) no . . . .
As1 C1 C2 C3 -0.8(5) no . . . .
As1 C1 C5 C6 -177.1(3) no . . . .
C2 C1 C5 C6 -0.3(5) no . . . .
C5 C1 C2 S1 0.2(5) no . . . .
C5 C1 C2 C3 -178.4(3) no . . . .
S1 C2 C3 S2 -3.8(7) no . . . .
S1 C2 C3 C4 -179.4(3) no . . . .
C1 C2 C3 S2 174.5(4) no . . . .
C1 C2 C3 C4 -1.1(6) no . . . .
S2 C3 C4 As1 -174.0(2) no . . . .
S2 C3 C4 C8 -1.1(5) no . . . .
C2 C3 C4 As1 2.4(5) no . . . .
C2 C3 C4 C8 175.3(4) no . . . .
As1 C4 C8 C7 171.1(3) no . . . .
C3 C4 C8 C7 0.6(6) no . . . .
C1 C5 C6 Br1 -177.4(3) no . . . .
C1 C5 C6 S1 0.2(5) no . . . .
Br2 C7 C8 C4 -178.3(3) no . . . .
S2 C7 C8 C4 0.2(5) no . . . .
As1 C9 C10 C11 175.0(3) no . . . .
As1 C9 C14 C13 -173.4(3) no . . . .
C10 C9 C14 C13 2.0(8) no . . . .
C14 C9 C10 C11 -0.1(8) no . . . .
C9 C10 C11 C12 -1.3(9) no . . . .
C10 C11 C12 C13 0.8(9) no . . . .
C11 C12 C13 C14 1.1(9) no . . . .
C12 C13 C14 C9 -2.5(9) no . . . .
As2 C15 C16 S3 177.7(3) no . . . .
As2 C15 C16 C17 -1.9(6) no . . . .
As2 C15 C19 C20 -177.0(4) no . . . .
C16 C15 C19 C20 -1.1(7) no . . . .
C19 C15 C16 S3 0.7(6) no . . . .
C19 C15 C16 C17 -178.8(4) no . . . .
S3 C16 C17 S4 -1.2(9) no . . . .
S3 C16 C17 C18 178.6(4) no . . . .
C15 C16 C17 S4 178.2(4) no . . . .
C15 C16 C17 C18 -2.0(7) no . . . .
S4 C17 C18 As2 -175.4(3) no . . . .
S4 C17 C18 C22 -1.4(6) no . . . .
C16 C17 C18 As2 4.7(6) no . . . .
C16 C17 C18 C22 178.8(4) no . . . .
As2 C18 C22 C21 173.7(4) no . . . .
C17 C18 C22 C21 1.7(6) no . . . .
C15 C19 C20 Br3 -179.0(4) no . . . .
C15 C19 C20 S3 1.0(7) no . . . .
Br4 C21 C22 C18 179.1(4) no . . . .
S4 C21 C22 C18 -1.3(6) no . . . .
As2 C23 C24 C25 178.8(3) no . . . .
As2 C23 C28 C27 -179.1(3) no . . . .
C24 C23 C28 C27 1.2(7) no . . . .
C28 C23 C24 C25 -1.6(7) no . . . .
C23 C24 C25 C26 0.8(8) no . . . .
C24 C25 C26 C27 0.3(9) no . . . .
C25 C26 C27 C28 -0.6(8) no . . . .
C26 C27 C28 C23 -0.1(8) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C1 C10 3.385(7) no . .
C4 C10 3.259(8) no . .
C9 C12 2.780(8) no . .
C10 C13 2.752(10) no . .
C11 C14 2.757(9) no . .
C15 C28 3.184(8) no . .
C18 C24 3.427(8) no . .
C23 C26 2.749(9) no . .
C24 C27 2.745(11) no . .
C25 C28 2.747(9) no . .
Br3 C12 3.444(6) no . 2_576
Br3 C13 3.498(6) no . 2_576
S2 S3 3.585(3) no . 1_545
S2 S4 3.551(2) no . 1_445
S3 S2 3.585(3) no . 1_565
S4 S2 3.551(2) no . 1_665
C5 C27 3.523(9) no . .
C12 Br3 3.444(6) no . 2_576
C13 Br3 3.498(6) no . 2_576
C27 C5 3.523(9) no . .
Br1 H5 3.0806 no . .
Br2 H8 3.0762 no . .
Br3 H19 3.1307 no . .
Br4 H22 3.1060 no . .
As1 H5 3.4025 no . .
As1 H8 3.3988 no . .
As1 H10 3.0474 no . .
As1 H14 2.9210 no . .
As2 H19 3.3935 no . .
As2 H22 3.4061 no . .
As2 H24 2.8799 no . .
As2 H28 3.0354 no . .
S1 H5 3.4832 no . .
S2 H8 3.4781 no . .
S3 H19 3.4837 no . .
S4 H22 3.4852 no . .
C1 H10 3.2212 no . .
C2 H5 3.1948 no . .
C2 H10 3.2369 no . .
C3 H8 3.2004 no . .
C3 H10 3.0249 no . .
C4 H10 2.8078 no . .
C9 H11 3.2569 no . .
C9 H13 3.2422 no . .
C10 H12 3.2325 no . .
C10 H14 3.2247 no . .
C11 H13 3.2179 no . .
C12 H10 3.2306 no . .
C12 H14 3.2108 no . .
C13 H11 3.2171 no . .
C14 H10 3.2240 no . .
C14 H12 3.2159 no . .
C15 H28 2.7194 no . .
C16 H19 3.2067 no . .
C16 H28 3.5615 no . .
C17 H22 3.1935 no . .
C18 H24 3.2858 no . .
C19 H28 2.9206 no . .
C22 H24 3.4595 no . .
C23 H25 3.2276 no . .
C23 H27 3.2301 no . .
C24 H26 3.2168 no . .
C24 H28 3.2007 no . .
C25 H27 3.2191 no . .
C26 H24 3.2143 no . .
C26 H28 3.2129 no . .
C27 H25 3.2195 no . .
C28 H24 3.2011 no . .
C28 H26 3.2142 no . .
H10 H11 2.3179 no . .
H11 H12 2.3144 no . .
H12 H13 2.2828 no . .
H13 H14 2.3042 no . .
H19 H28 2.9594 no . .
H22 H24 3.1088 no . .
H24 H25 2.3177 no . .
H25 H26 2.2996 no . .
H26 H27 2.2976 no . .
H27 H28 2.3139 no . .
Br1 H5 3.2150 no . 2_665
Br1 H25 3.0469 no . 2_765
Br1 H26 3.4351 no . .
Br2 H8 3.4462 no . 2_566
Br2 H10 3.4300 no . 2_566
Br2 H11 3.3927 no . 2_666
Br3 H12 3.3030 no . 1_455
Br3 H12 3.4597 no . 2_576
Br3 H12 3.2384 no . 2_676
Br3 H13 3.5370 no . 1_455
Br3 H13 3.5639 no . 2_576
Br4 H24 3.0854 no . 2_775
Br4 H25 3.2615 no . 2_775
As1 H26 3.4665 no . 1_455
As1 H27 3.3694 no . 1_455
As2 H22 3.2340 no . 2_675
S3 H11 3.4299 no . 2_676
C5 H26 3.5837 no . .
C5 H27 3.2028 no . .
C8 H10 3.1986 no . 1_455
C9 H11 3.4693 no . 1_455
C9 H27 3.3785 no . .
C10 H8 3.2594 no . 1_655
C11 H14 3.5568 no . 1_655
C12 H14 3.4080 no . 1_655
C13 H27 3.3021 no . .
C13 H28 3.0733 no . .
C14 H11 3.5937 no . 1_455
C14 H27 3.5884 no . 1_455
C14 H27 3.1966 no . .
C14 H28 3.0182 no . .
C18 H22 3.2719 no . 2_675
C19 H13 3.3765 no . .
C19 H14 3.5733 no . .
C20 H13 3.2286 no . .
C22 H22 3.0444 no . 2_675
C22 H24 3.5589 no . 2_675
C23 H19 3.2084 no . 1_655
C26 H5 3.1083 no . .
C26 H14 3.5807 no . 1_655
C26 H19 3.4964 no . 1_655
C27 H5 2.8931 no . .
C27 H14 3.2106 no . 1_655
C27 H19 3.0320 no . 1_655
C28 H14 3.5590 no . .
C28 H19 2.8645 no . 1_655
H5 Br1 3.2150 no . 2_665
H5 C26 3.1083 no . .
H5 C27 2.8931 no . .
H5 H26 3.0177 no . 1_455
H5 H26 3.1491 no . .
H5 H27 2.7802 no . .
H8 Br2 3.4462 no . 2_566
H8 C10 3.2594 no . 1_455
H8 H10 2.4639 no . 1_455
H8 H11 3.2702 no . 1_455
H10 Br2 3.4300 no . 2_566
H10 C8 3.1986 no . 1_655
H10 H8 2.4639 no . 1_655
H11 Br2 3.3927 no . 2_666
H11 S3 3.4299 no . 2_676
H11 C9 3.4693 no . 1_655
H11 C14 3.5937 no . 1_655
H11 H8 3.2702 no . 1_655
H12 Br3 3.3030 no . 1_655
H12 Br3 3.4597 no . 2_576
H12 Br3 3.2384 no . 2_676
H12 H14 3.3573 no . 1_655
H13 Br3 3.5370 no . 1_655
H13 Br3 3.5639 no . 2_576
H13 C19 3.3765 no . .
H13 C20 3.2286 no . .
H13 H19 3.5453 no . .
H13 H28 2.8690 no . .
H14 C11 3.5568 no . 1_455
H14 C12 3.4080 no . 1_455
H14 C19 3.5733 no . .
H14 C26 3.5807 no . 1_455
H14 C27 3.2106 no . 1_455
H14 C28 3.5590 no . .
H14 H12 3.3573 no . 1_455
H14 H19 3.1330 no . .
H14 H26 3.4167 no . 1_455
H14 H27 2.7448 no . 1_455
H14 H27 3.5227 no . .
H14 H28 2.7981 no . .
H19 C23 3.2084 no . 1_455
H19 C26 3.4964 no . 1_455
H19 C27 3.0320 no . 1_455
H19 C28 2.8645 no . 1_455
H19 H13 3.5453 no . .
H19 H14 3.1330 no . .
H19 H27 3.3479 no . 1_455
H19 H28 3.0912 no . 1_455
H22 As2 3.2340 no . 2_675
H22 C18 3.2719 no . 2_675
H22 C22 3.0444 no . 2_675
H22 H22 2.5178 no . 2_675
H22 H24 3.3430 no . 2_675
H24 Br4 3.0854 no . 2_775
H24 C22 3.5589 no . 2_675
H24 H22 3.3430 no . 2_675
H25 Br1 3.0469 no . 2_765
H25 Br4 3.2615 no . 2_775
H26 Br1 3.4351 no . .
H26 As1 3.4665 no . 1_655
H26 C5 3.5837 no . .
H26 H5 3.1491 no . .
H26 H5 3.0177 no . 1_655
H26 H14 3.4167 no . 1_655
H26 H28 3.5102 no . 1_655
H27 As1 3.3694 no . 1_655
H27 C5 3.2028 no . .
H27 C9 3.3785 no . .
H27 C13 3.3021 no . .
H27 C14 3.1966 no . .
H27 C14 3.5884 no . 1_655
H27 H5 2.7802 no . .
H27 H14 3.5227 no . .
H27 H14 2.7448 no . 1_655
H27 H19 3.3479 no . 1_655
H28 C13 3.0733 no . .
H28 C14 3.0182 no . .
H28 H13 2.8690 no . .
H28 H14 2.7981 no . .
H28 H19 3.0912 no . 1_655
H28 H26 3.5102 no . 1_455

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1480206'
_audit_update_record             
;
2016-05-17 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H17 As S2'
_chemical_formula_moiety         'C26 H17 As S2'
_chemical_formula_weight         468.46
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.404(14)
_cell_length_b                   18.40(2)
_cell_length_c                   11.973(15)
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.573(15)
_cell_angle_gamma                90.0000
_cell_volume                     2084(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3816
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952.00
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_T_max  0.802

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            19861
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_theta_max         27.671
_diffrn_reflns_theta_min         3.089
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             9365
_reflns_number_gt                6889
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1636
_refine_ls_wR_factor_gt          0.1458
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9365
_refine_ls_number_parameters     523
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0590P)²+3.1753P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2345 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.836(10)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.59145(10) 0.50003(6) 0.95454(9) 0.0447(3) Uani 1 2 d . . .
As2 As 0.74936(10) 0.96302(5) 0.76669(10) 0.0454(3) Uani 1 2 d . . .
S1 S 0.8226(3) 0.63068(17) 0.8001(3) 0.0512(7) Uani 1 2 d . . .
S2 S 0.9853(3) 0.61675(18) 1.1392(3) 0.0527(7) Uani 1 2 d . . .
S3 S 1.1455(3) 0.84850(16) 0.9505(3) 0.0481(6) Uani 1 2 d . . .
S4 S 0.9846(3) 0.83789(19) 0.6082(3) 0.0547(8) Uani 1 2 d . . .
C1 C 0.6409(11) 0.5546(6) 0.8405(9) 0.046(2) Uani 1 2 d . . .
C2 C 0.7688(10) 0.5887(6) 0.8990(9) 0.046(2) Uani 1 2 d . . .
C3 C 0.8332(11) 0.5821(6) 1.0296(10) 0.042(2) Uani 1 2 d . . .
C4 C 0.7598(11) 0.5430(6) 1.0803(10) 0.048(2) Uani 1 2 d . . .
C5 C 0.5879(11) 0.5629(6) 0.7126(9) 0.046(2) Uani 1 2 d . . .
C6 C 0.6719(11) 0.6027(6) 0.6761(9) 0.044(2) Uani 1 2 d . . .
C7 C 0.8265(11) 0.5416(6) 1.2083(10) 0.049(3) Uani 1 2 d . . .
C8 C 0.9501(12) 0.5790(7) 1.2547(10) 0.052(3) Uani 1 2 d . . .
C9 C 0.6549(13) 0.6216(6) 0.5527(10) 0.051(3) Uani 1 2 d . . .
C10 C 0.5294(14) 0.6059(8) 0.4514(11) 0.066(3) Uani 1 2 d . . .
C11 C 0.5132(18) 0.6224(8) 0.3353(12) 0.073(4) Uani 1 2 d . . .
C12 C 0.6193(19) 0.6539(8) 0.3159(14) 0.079(4) Uani 1 2 d . . .
C13 C 0.7431(17) 0.6703(8) 0.4144(14) 0.076(4) Uani 1 2 d . . .
C14 C 0.7582(15) 0.6541(8) 0.5291(12) 0.068(3) Uani 1 2 d . . .
C15 C 1.0448(12) 0.5909(6) 1.3833(10) 0.051(3) Uani 1 2 d . . .
C16 C 1.1433(14) 0.6440(10) 1.4176(12) 0.076(4) Uani 1 2 d . . .
C17 C 1.2292(16) 0.6585(11) 1.5386(14) 0.090(5) Uani 1 2 d . . .
C18 C 1.2153(17) 0.6178(10) 1.6268(14) 0.088(5) Uani 1 2 d . . .
C19 C 1.1210(18) 0.5629(9) 1.5959(12) 0.084(5) Uani 1 2 d . . .
C20 C 1.0359(17) 0.5498(8) 1.4751(12) 0.077(4) Uani 1 2 d . . .
C21 C 0.4508(10) 0.5646(5) 0.9651(9) 0.041(2) Uani 1 2 d . . .
C22 C 0.3222(12) 0.5375(7) 0.9479(11) 0.059(3) Uani 1 2 d . . .
C23 C 0.2175(13) 0.5803(7) 0.9528(13) 0.065(3) Uani 1 2 d . . .
C24 C 0.2392(12) 0.6537(7) 0.9730(12) 0.062(3) Uani 1 2 d . . .
C25 C 0.3653(13) 0.6816(6) 0.9885(11) 0.058(3) Uani 1 2 d . . .
C26 C 0.4707(11) 0.6390(6) 0.9843(10) 0.048(2) Uani 1 2 d . . .
C27 C 0.9175(11) 0.9208(5) 0.8915(9) 0.043(2) Uani 1 2 d . . .
C28 C 0.9934(10) 0.8833(6) 0.8421(9) 0.040(2) Uani 1 2 d . . .
C29 C 0.8047(11) 0.9119(6) 0.6522(10) 0.047(3) Uani 1 2 d . . .
C30 C 0.9313(11) 0.8790(6) 0.7099(10) 0.046(2) Uani 1 2 d . . .
C31 C 0.9850(11) 0.9214(6) 1.0197(10) 0.047(2) Uani 1 2 d . . .
C32 C 1.1080(11) 0.8853(6) 1.0674(10) 0.044(2) Uani 1 2 d . . .
C33 C 0.7498(12) 0.9048(6) 0.5240(10) 0.053(3) Uani 1 2 d . . .
C34 C 0.8339(12) 0.8675(7) 0.4844(11) 0.050(3) Uani 1 2 d . . .
C35 C 1.2024(11) 0.8728(6) 1.1960(10) 0.047(2) Uani 1 2 d . . .
C36 C 1.1975(14) 0.9207(7) 1.2821(10) 0.059(3) Uani 1 2 d . . .
C37 C 1.2818(16) 0.9104(8) 1.4042(12) 0.076(4) Uani 1 2 d . . .
C38 C 1.3726(15) 0.8534(9) 1.4422(12) 0.077(4) Uani 1 2 d . . .
C39 C 1.3815(17) 0.8071(10) 1.3574(12) 0.085(5) Uani 1 2 d . . .
C40 C 1.2957(14) 0.8161(8) 1.2330(11) 0.066(4) Uani 1 2 d . . .
C41 C 0.8111(13) 0.8482(7) 0.3594(11) 0.052(3) Uani 1 2 d . . .
C42 C 0.9209(14) 0.8214(7) 0.3334(12) 0.065(3) Uani 1 2 d . . .
C43 C 0.8956(18) 0.8018(8) 0.2162(13) 0.077(4) Uani 1 2 d . . .
C44 C 0.7661(19) 0.8077(8) 0.1238(12) 0.080(4) Uani 1 2 d . . .
C45 C 0.6576(17) 0.8364(8) 0.1482(12) 0.073(4) Uani 1 2 d . . .
C46 C 0.6790(13) 0.8547(7) 0.2633(11) 0.062(3) Uani 1 2 d . . .
C47 C 0.6095(10) 0.8936(5) 0.7711(9) 0.041(2) Uani 1 2 d . . .
C48 C 0.4878(12) 0.9214(6) 0.7726(10) 0.051(3) Uani 1 2 d . . .
C49 C 0.3857(14) 0.8734(8) 0.7732(12) 0.068(3) Uani 1 2 d . . .
C50 C 0.4057(14) 0.8014(7) 0.7749(11) 0.065(3) Uani 1 2 d . . .
C51 C 0.5282(14) 0.7728(7) 0.7757(11) 0.061(3) Uani 1 2 d . . .
C52 C 0.6293(12) 0.8200(6) 0.7733(11) 0.053(3) Uani 1 2 d . . .
H5 H 0.50276 0.54288 0.65821 0.0548 Uiso 1 2 calc R . .
H7 H 0.78999 0.51743 1.25686 0.0588 Uiso 1 2 calc R . .
H10 H 0.45569 0.58374 0.46319 0.0790 Uiso 1 2 calc R . .
H11 H 0.42829 0.61184 0.269 0.0880 Uiso 1 2 calc R . .
H12 H 0.60845 0.66444 0.2365 0.0947 Uiso 1 2 calc R . .
H13 H 0.81653 0.69257 0.40219 0.0914 Uiso 1 2 calc R . .
H14 H 0.84296 0.66558 0.59478 0.0815 Uiso 1 2 calc R . .
H16 H 1.15345 0.67196 1.35701 0.0915 Uiso 1 2 calc R . .
H17 H 1.29576 0.69564 1.55933 0.1082 Uiso 1 2 calc R . .
H18 H 1.27103 0.62762 1.7091 0.1061 Uiso 1 2 calc R . .
H19 H 1.11376 0.53401 1.65674 0.1014 Uiso 1 2 calc R . .
H20 H 0.97052 0.51217 1.45489 0.0919 Uiso 1 2 calc R . .
H22 H 0.30502 0.48815 0.93216 0.0711 Uiso 1 2 calc R . .
H23 H 0.13161 0.55978 0.94251 0.0786 Uiso 1 2 calc R . .
H24 H 0.16852 0.68345 0.97605 0.0746 Uiso 1 2 calc R . .
H25 H 0.38091 0.73119 1.00234 0.0701 Uiso 1 2 calc R . .
H26 H 0.5562 0.65995 0.99426 0.0570 Uiso 1 2 calc R . .
H31 H 0.94763 0.94512 1.06814 0.0558 Uiso 1 2 calc R . .
H33 H 0.66304 0.92408 0.47126 0.0636 Uiso 1 2 calc R . .
H36 H 1.13648 0.9603 1.25743 0.0702 Uiso 1 2 calc R . .
H37 H 1.27684 0.94291 1.46176 0.0908 Uiso 1 2 calc R . .
H38 H 1.42804 0.84607 1.52537 0.0920 Uiso 1 2 calc R . .
H39 H 1.44588 0.76894 1.38268 0.1023 Uiso 1 2 calc R . .
H40 H 1.3018 0.78386 1.17559 0.0796 Uiso 1 2 calc R . .
H42 H 1.01123 0.81683 0.39584 0.0777 Uiso 1 2 calc R . .
H43 H 0.96951 0.78389 0.1997 0.0920 Uiso 1 2 calc R . .
H44 H 0.74987 0.79287 0.04484 0.0957 Uiso 1 2 calc R . .
H45 H 0.56882 0.84298 0.08428 0.0874 Uiso 1 2 calc R . .
H46 H 0.60385 0.8721 0.27844 0.0739 Uiso 1 2 calc R . .
H48 H 0.47429 0.9714 0.77325 0.0612 Uiso 1 2 calc R . .
H49 H 0.30177 0.89144 0.77243 0.0814 Uiso 1 2 calc R . .
H50 H 0.33556 0.77028 0.77563 0.0777 Uiso 1 2 calc R . .
H51 H 0.54217 0.7228 0.7778 0.0730 Uiso 1 2 calc R . .
H52 H 0.71248 0.80166 0.77317 0.0632 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
As1 C1 1.928(13) yes . .
As1 C4 1.941(10) yes . .
As1 C21 1.929(11) yes . .
As2 C27 1.929(9) yes . .
As2 C29 1.937(13) yes . .
As2 C47 1.953(11) yes . .
S1 C2 1.692(13) yes . .
S1 C6 1.730(9) yes . .
S2 C3 1.704(9) yes . .
S2 C8 1.718(14) yes . .
S3 C28 1.700(9) yes . .
S3 C32 1.739(13) yes . .
S4 C30 1.709(14) yes . .
S4 C34 1.738(10) yes . .
C1 C2 1.371(14) yes . .
C1 C5 1.405(15) yes . .
C2 C3 1.428(15) yes . .
C3 C4 1.362(18) yes . .
C4 C7 1.395(15) yes . .
C5 C6 1.344(18) yes . .
C6 C9 1.455(17) yes . .
C7 C8 1.357(16) yes . .
C8 C15 1.458(14) yes . .
C9 C10 1.394(15) yes . .
C9 C14 1.36(2) yes . .
C10 C11 1.36(2) yes . .
C11 C12 1.35(3) yes . .
C12 C13 1.370(19) yes . .
C13 C14 1.35(2) yes . .
C15 C16 1.35(2) yes . .
C15 C20 1.37(2) yes . .
C16 C17 1.375(18) yes . .
C17 C18 1.35(3) yes . .
C18 C19 1.35(2) yes . .
C19 C20 1.367(17) yes . .
C21 C22 1.361(17) yes . .
C21 C26 1.390(15) yes . .
C22 C23 1.36(2) yes . .
C23 C24 1.374(18) yes . .
C24 C25 1.348(19) yes . .
C25 C26 1.365(18) yes . .
C27 C28 1.355(17) yes . .
C27 C31 1.398(14) yes . .
C28 C30 1.442(15) yes . .
C29 C30 1.350(14) yes . .
C29 C33 1.403(15) yes . .
C31 C32 1.340(15) yes . .
C32 C35 1.460(13) yes . .
C33 C34 1.34(2) yes . .
C34 C41 1.457(19) yes . .
C35 C36 1.373(18) yes . .
C35 C40 1.368(17) yes . .
C36 C37 1.369(16) yes . .
C37 C38 1.36(2) yes . .
C38 C39 1.36(2) yes . .
C39 C40 1.391(17) yes . .
C41 C42 1.39(2) yes . .
C41 C46 1.383(15) yes . .
C42 C43 1.37(2) yes . .
C43 C44 1.35(2) yes . .
C44 C45 1.38(3) yes . .
C45 C46 1.34(2) yes . .
C47 C48 1.373(17) yes . .
C47 C52 1.368(15) yes . .
C48 C49 1.38(2) yes . .
C49 C50 1.34(2) yes . .
C50 C51 1.38(2) yes . .
C51 C52 1.374(19) yes . .
C5 H5 0.930 no . .
C7 H7 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C14 H14 0.930 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C20 H20 0.930 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C31 H31 0.930 no . .
C33 H33 0.930 no . .
C36 H36 0.930 no . .
C37 H37 0.930 no . .
C38 H38 0.930 no . .
C39 H39 0.930 no . .
C40 H40 0.930 no . .
C42 H42 0.930 no . .
C43 H43 0.930 no . .
C44 H44 0.930 no . .
C45 H45 0.930 no . .
C46 H46 0.930 no . .
C48 H48 0.930 no . .
C49 H49 0.930 no . .
C50 H50 0.930 no . .
C51 H51 0.930 no . .
C52 H52 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 As1 C4 85.2(5) yes . . .
C1 As1 C21 99.1(5) yes . . .
C4 As1 C21 99.3(5) yes . . .
C27 As2 C29 85.0(5) yes . . .
C27 As2 C47 99.3(4) yes . . .
C29 As2 C47 98.4(5) yes . . .
C2 S1 C6 91.1(6) yes . . .
C3 S2 C8 91.6(6) yes . . .
C28 S3 C32 91.1(5) yes . . .
C30 S4 C34 91.4(6) yes . . .
As1 C1 C2 111.4(8) yes . . .
As1 C1 C5 136.9(8) yes . . .
C2 C1 C5 111.3(11) yes . . .
S1 C2 C1 112.7(8) yes . . .
S1 C2 C3 131.6(8) yes . . .
C1 C2 C3 115.7(11) yes . . .
S2 C3 C2 132.4(10) yes . . .
S2 C3 C4 111.6(8) yes . . .
C2 C3 C4 116.0(9) yes . . .
As1 C4 C3 111.2(8) yes . . .
As1 C4 C7 136.1(10) yes . . .
C3 C4 C7 112.6(9) yes . . .
C1 C5 C6 113.6(9) yes . . .
S1 C6 C5 111.3(8) yes . . .
S1 C6 C9 119.0(9) yes . . .
C5 C6 C9 129.7(9) yes . . .
C4 C7 C8 113.2(12) yes . . .
S2 C8 C7 111.0(8) yes . . .
S2 C8 C15 120.8(10) yes . . .
C7 C8 C15 128.1(13) yes . . .
C6 C9 C10 120.5(13) yes . . .
C6 C9 C14 123.0(10) yes . . .
C10 C9 C14 116.5(12) yes . . .
C9 C10 C11 121.0(15) yes . . .
C10 C11 C12 120.5(13) yes . . .
C11 C12 C13 119.3(16) yes . . .
C12 C13 C14 119.8(17) yes . . .
C9 C14 C13 122.8(12) yes . . .
C8 C15 C16 121.6(12) yes . . .
C8 C15 C20 121.6(11) yes . . .
C16 C15 C20 116.8(11) yes . . .
C15 C16 C17 122.6(16) yes . . .
C16 C17 C18 118.8(16) yes . . .
C17 C18 C19 120.2(14) yes . . .
C18 C19 C20 120.0(16) yes . . .
C15 C20 C19 121.5(14) yes . . .
As1 C21 C22 119.3(8) yes . . .
As1 C21 C26 123.6(9) yes . . .
C22 C21 C26 117.0(11) yes . . .
C21 C22 C23 122.4(11) yes . . .
C22 C23 C24 119.9(13) yes . . .
C23 C24 C25 118.5(13) yes . . .
C24 C25 C26 121.8(11) yes . . .
C21 C26 C25 120.3(11) yes . . .
As2 C27 C28 111.8(7) yes . . .
As2 C27 C31 136.6(9) yes . . .
C28 C27 C31 111.5(9) yes . . .
S3 C28 C27 112.6(8) yes . . .
S3 C28 C30 131.8(9) yes . . .
C27 C28 C30 115.6(9) yes . . .
As2 C29 C30 111.7(8) yes . . .
As2 C29 C33 135.5(9) yes . . .
C30 C29 C33 112.6(12) yes . . .
S4 C30 C28 132.6(8) yes . . .
S4 C30 C29 111.7(8) yes . . .
C28 C30 C29 115.7(11) yes . . .
C27 C31 C32 114.7(12) yes . . .
S3 C32 C31 110.1(8) yes . . .
S3 C32 C35 120.7(9) yes . . .
C31 C32 C35 129.2(12) yes . . .
C29 C33 C34 113.9(10) yes . . .
S4 C34 C33 110.3(9) yes . . .
S4 C34 C41 120.2(10) yes . . .
C33 C34 C41 129.4(10) yes . . .
C32 C35 C36 118.2(10) yes . . .
C32 C35 C40 122.5(11) yes . . .
C36 C35 C40 119.3(10) yes . . .
C35 C36 C37 120.4(12) yes . . .
C36 C37 C38 120.8(14) yes . . .
C37 C38 C39 119.2(12) yes . . .
C38 C39 C40 120.9(15) yes . . .
C35 C40 C39 119.4(14) yes . . .
C34 C41 C42 121.1(10) yes . . .
C34 C41 C46 121.0(13) yes . . .
C42 C41 C46 117.9(13) yes . . .
C41 C42 C43 119.9(12) yes . . .
C42 C43 C44 121.5(18) yes . . .
C43 C44 C45 119.0(15) yes . . .
C44 C45 C46 120.7(12) yes . . .
C41 C46 C45 121.1(15) yes . . .
As2 C47 C48 117.3(8) yes . . .
As2 C47 C52 122.7(9) yes . . .
C48 C47 C52 120.1(11) yes . . .
C47 C48 C49 118.4(11) yes . . .
C48 C49 C50 121.1(14) yes . . .
C49 C50 C51 121.1(14) yes . . .
C50 C51 C52 118.2(12) yes . . .
C47 C52 C51 121.1(12) yes . . .
C1 C5 H5 123.183 no . . .
C6 C5 H5 123.187 no . . .
C4 C7 H7 123.381 no . . .
C8 C7 H7 123.380 no . . .
C9 C10 H10 119.485 no . . .
C11 C10 H10 119.492 no . . .
C10 C11 H11 119.732 no . . .
C12 C11 H11 119.753 no . . .
C11 C12 H12 120.334 no . . .
C13 C12 H12 120.338 no . . .
C12 C13 H13 120.109 no . . .
C14 C13 H13 120.109 no . . .
C9 C14 H14 118.575 no . . .
C13 C14 H14 118.587 no . . .
C15 C16 H16 118.699 no . . .
C17 C16 H16 118.698 no . . .
C16 C17 H17 120.574 no . . .
C18 C17 H17 120.576 no . . .
C17 C18 H18 119.901 no . . .
C19 C18 H18 119.888 no . . .
C18 C19 H19 120.017 no . . .
C20 C19 H19 120.016 no . . .
C15 C20 H20 119.248 no . . .
C19 C20 H20 119.241 no . . .
C21 C22 H22 118.824 no . . .
C23 C22 H22 118.812 no . . .
C22 C23 H23 120.060 no . . .
C24 C23 H23 120.048 no . . .
C23 C24 H24 120.730 no . . .
C25 C24 H24 120.723 no . . .
C24 C25 H25 119.087 no . . .
C26 C25 H25 119.076 no . . .
C21 C26 H26 119.859 no . . .
C25 C26 H26 119.849 no . . .
C27 C31 H31 122.631 no . . .
C32 C31 H31 122.629 no . . .
C29 C33 H33 123.066 no . . .
C34 C33 H33 123.060 no . . .
C35 C36 H36 119.817 no . . .
C37 C36 H36 119.814 no . . .
C36 C37 H37 119.599 no . . .
C38 C37 H37 119.594 no . . .
C37 C38 H38 120.389 no . . .
C39 C38 H38 120.387 no . . .
C38 C39 H39 119.567 no . . .
C40 C39 H39 119.551 no . . .
C35 C40 H40 120.320 no . . .
C39 C40 H40 120.314 no . . .
C41 C42 H42 120.068 no . . .
C43 C42 H42 120.060 no . . .
C42 C43 H43 119.249 no . . .
C44 C43 H43 119.242 no . . .
C43 C44 H44 120.527 no . . .
C45 C44 H44 120.511 no . . .
C44 C45 H45 119.668 no . . .
C46 C45 H45 119.674 no . . .
C41 C46 H46 119.472 no . . .
C45 C46 H46 119.472 no . . .
C47 C48 H48 120.787 no . . .
C49 C48 H48 120.780 no . . .
C48 C49 H49 119.444 no . . .
C50 C49 H49 119.446 no . . .
C49 C50 H50 119.467 no . . .
C51 C50 H50 119.466 no . . .
C50 C51 H51 120.876 no . . .
C52 C51 H51 120.880 no . . .
C47 C52 H52 119.473 no . . .
C51 C52 H52 119.464 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 As1 C4 C3 -5.8(7) no . . . .
C1 As1 C4 C7 177.3(11) no . . . .
C4 As1 C1 C2 5.6(7) no . . . .
C4 As1 C1 C5 177.8(11) no . . . .
C1 As1 C21 C22 128.9(7) no . . . .
C1 As1 C21 C26 -48.2(7) no . . . .
C21 As1 C1 C2 104.3(7) no . . . .
C21 As1 C1 C5 -83.5(11) no . . . .
C4 As1 C21 C22 -144.5(7) no . . . .
C4 As1 C21 C26 38.5(8) no . . . .
C21 As1 C4 C3 -104.3(7) no . . . .
C21 As1 C4 C7 78.8(11) no . . . .
C27 As2 C29 C30 -5.1(7) no . . . .
C27 As2 C29 C33 180.0(11) no . . . .
C29 As2 C27 C28 4.6(7) no . . . .
C29 As2 C27 C31 -179.1(11) no . . . .
C27 As2 C47 C48 134.1(6) no . . . .
C27 As2 C47 C52 -45.6(8) no . . . .
C47 As2 C27 C28 102.3(7) no . . . .
C47 As2 C27 C31 -81.4(10) no . . . .
C29 As2 C47 C48 -139.7(6) no . . . .
C29 As2 C47 C52 40.6(7) no . . . .
C47 As2 C29 C30 -103.8(7) no . . . .
C47 As2 C29 C33 81.3(11) no . . . .
C2 S1 C6 C5 -0.4(8) no . . . .
C2 S1 C6 C9 -178.4(8) no . . . .
C6 S1 C2 C1 -0.0(8) no . . . .
C6 S1 C2 C3 179.0(10) no . . . .
C3 S2 C8 C7 0.2(9) no . . . .
C3 S2 C8 C15 -177.9(9) no . . . .
C8 S2 C3 C2 177.1(10) no . . . .
C8 S2 C3 C4 -0.3(8) no . . . .
C28 S3 C32 C31 -0.1(8) no . . . .
C28 S3 C32 C35 178.0(8) no . . . .
C32 S3 C28 C27 -0.2(8) no . . . .
C32 S3 C28 C30 -179.0(10) no . . . .
C30 S4 C34 C33 -1.5(8) no . . . .
C30 S4 C34 C41 -179.0(9) no . . . .
C34 S4 C30 C28 179.5(11) no . . . .
C34 S4 C30 C29 1.2(8) no . . . .
As1 C1 C2 S1 174.7(6) no . . . .
As1 C1 C2 C3 -4.5(12) no . . . .
As1 C1 C5 C6 -172.9(8) no . . . .
C2 C1 C5 C6 -0.7(14) no . . . .
C5 C1 C2 S1 0.4(13) no . . . .
C5 C1 C2 C3 -178.7(9) no . . . .
S1 C2 C3 S2 3.4(19) no . . . .
S1 C2 C3 C4 -179.2(8) no . . . .
C1 C2 C3 S2 -177.6(10) no . . . .
C1 C2 C3 C4 -0.3(15) no . . . .
S2 C3 C4 As1 -177.3(6) no . . . .
S2 C3 C4 C7 0.4(12) no . . . .
C2 C3 C4 As1 4.8(13) no . . . .
C2 C3 C4 C7 -177.5(9) no . . . .
As1 C4 C7 C8 176.6(8) no . . . .
C3 C4 C7 C8 -0.3(14) no . . . .
C1 C5 C6 S1 0.7(13) no . . . .
C1 C5 C6 C9 178.4(10) no . . . .
S1 C6 C9 C10 -174.1(7) no . . . .
S1 C6 C9 C14 6.8(15) no . . . .
C5 C6 C9 C10 8.4(19) no . . . .
C5 C6 C9 C14 -170.8(11) no . . . .
C4 C7 C8 S2 0.0(14) no . . . .
C4 C7 C8 C15 177.9(10) no . . . .
S2 C8 C15 C16 15.5(17) no . . . .
S2 C8 C15 C20 -166.1(8) no . . . .
C7 C8 C15 C16 -162.2(12) no . . . .
C7 C8 C15 C20 16(2) no . . . .
C6 C9 C10 C11 -179.1(10) no . . . .
C6 C9 C14 C13 178.7(11) no . . . .
C10 C9 C14 C13 -0(2) no . . . .
C14 C9 C10 C11 0.2(19) no . . . .
C9 C10 C11 C12 1(2) no . . . .
C10 C11 C12 C13 -1(2) no . . . .
C11 C12 C13 C14 1(2) no . . . .
C12 C13 C14 C9 0(2) no . . . .
C8 C15 C16 C17 176.8(12) no . . . .
C8 C15 C20 C19 -177.3(12) no . . . .
C16 C15 C20 C19 1(2) no . . . .
C20 C15 C16 C17 -2(2) no . . . .
C15 C16 C17 C18 0(3) no . . . .
C16 C17 C18 C19 2(3) no . . . .
C17 C18 C19 C20 -2(3) no . . . .
C18 C19 C20 C15 1(3) no . . . .
As1 C21 C22 C23 -179.3(7) no . . . .
As1 C21 C26 C25 178.8(6) no . . . .
C22 C21 C26 C25 1.7(15) no . . . .
C26 C21 C22 C23 -2.1(16) no . . . .
C21 C22 C23 C24 2(2) no . . . .
C22 C23 C24 C25 -0(2) no . . . .
C23 C24 C25 C26 0.1(19) no . . . .
C24 C25 C26 C21 -0.8(18) no . . . .
As2 C27 C28 S3 177.7(5) no . . . .
As2 C27 C28 C30 -3.3(12) no . . . .
As2 C27 C31 C32 -176.8(8) no . . . .
C28 C27 C31 C32 -0.5(14) no . . . .
C31 C27 C28 S3 0.4(12) no . . . .
C31 C27 C28 C30 179.4(8) no . . . .
S3 C28 C30 S4 -0.4(19) no . . . .
S3 C28 C30 C29 177.9(8) no . . . .
C27 C28 C30 S4 -179.1(9) no . . . .
C27 C28 C30 C29 -0.9(14) no . . . .
As2 C29 C30 S4 -176.8(6) no . . . .
As2 C29 C30 C28 4.6(13) no . . . .
As2 C29 C33 C34 174.3(8) no . . . .
C30 C29 C33 C34 -0.5(15) no . . . .
C33 C29 C30 S4 -0.6(14) no . . . .
C33 C29 C30 C28 -179.2(9) no . . . .
C27 C31 C32 S3 0.3(13) no . . . .
C27 C31 C32 C35 -177.5(9) no . . . .
S3 C32 C35 C36 158.3(8) no . . . .
S3 C32 C35 C40 -21.0(15) no . . . .
C31 C32 C35 C36 -24.1(18) no . . . .
C31 C32 C35 C40 156.7(11) no . . . .
C29 C33 C34 S4 1.5(14) no . . . .
C29 C33 C34 C41 178.7(11) no . . . .
S4 C34 C41 C42 -15.4(16) no . . . .
S4 C34 C41 C46 163.4(8) no . . . .
C33 C34 C41 C42 167.7(12) no . . . .
C33 C34 C41 C46 -14(2) no . . . .
C32 C35 C36 C37 178.6(11) no . . . .
C32 C35 C40 C39 -179.3(11) no . . . .
C36 C35 C40 C39 1(2) no . . . .
C40 C35 C36 C37 -2(2) no . . . .
C35 C36 C37 C38 1(2) no . . . .
C36 C37 C38 C39 1(2) no . . . .
C37 C38 C39 C40 -2(3) no . . . .
C38 C39 C40 C35 1(2) no . . . .
C34 C41 C42 C43 178.1(10) no . . . .
C34 C41 C46 C45 -179.4(11) no . . . .
C42 C41 C46 C45 -0.6(19) no . . . .
C46 C41 C42 C43 -0.7(19) no . . . .
C41 C42 C43 C44 0(2) no . . . .
C42 C43 C44 C45 2(2) no . . . .
C43 C44 C45 C46 -3(2) no . . . .
C44 C45 C46 C41 3(2) no . . . .
As2 C47 C48 C49 178.7(6) no . . . .
As2 C47 C52 C51 -179.6(6) no . . . .
C48 C47 C52 C51 0.7(15) no . . . .
C52 C47 C48 C49 -1.6(15) no . . . .
C47 C48 C49 C50 1.4(17) no . . . .
C48 C49 C50 C51 -0.2(19) no . . . .
C49 C50 C51 C52 -0.7(18) no . . . .
C50 C51 C52 C47 0.5(17) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C14 3.058(15) no . .
S2 C16 3.084(14) no . .
S3 C40 3.137(13) no . .
S4 C42 3.089(15) no . .
C1 C26 3.323(19) no . .
C4 C26 3.257(16) no . .
C5 C10 3.032(18) no . .
C7 C20 3.031(15) no . .
C9 C12 2.77(2) no . .
C10 C13 2.71(2) no . .
C11 C14 2.702(18) no . .
C15 C18 2.755(18) no . .
C16 C19 2.69(2) no . .
C17 C20 2.71(2) no . .
C21 C24 2.778(18) no . .
C22 C25 2.698(17) no . .
C23 C26 2.725(19) no . .
C27 C52 3.302(15) no . .
C29 C52 3.240(19) no . .
C31 C36 2.997(14) no . .
C33 C46 3.037(18) no . .
C35 C38 2.759(16) no . .
C36 C39 2.72(2) no . .
C37 C40 2.73(2) no . .
C41 C44 2.76(2) no . .
C42 C45 2.729(18) no . .
C43 C46 2.72(3) no . .
C47 C50 2.731(19) no . .
C48 C51 2.765(17) no . .
C49 C52 2.72(2) no . .
C5 C36 3.424(18) no . 2_747
C6 C36 3.570(17) no . 2_747
C7 C12 3.59(2) no . 1_556
C12 C7 3.59(2) no . 1_554
C13 C20 3.59(2) no . 1_554
C13 C41 3.47(2) no . .
C20 C13 3.59(2) no . 1_556
C20 C33 3.47(2) no . 2_747
C20 C34 3.574(19) no . 2_747
C25 C50 3.53(2) no . .
C33 C20 3.47(2) no . 2_757
C34 C20 3.574(19) no . 2_757
C35 C43 3.55(2) no . 1_556
C36 C5 3.424(18) no . 2_757
C36 C6 3.570(17) no . 2_757
C41 C13 3.47(2) no . .
C43 C35 3.55(2) no . 1_554
C50 C25 3.53(2) no . .
As1 H5 3.3673 no . .
As1 H7 3.3546 no . .
As1 H22 2.8872 no . .
As1 H26 3.0268 no . .
As2 H31 3.3464 no . .
As2 H33 3.3451 no . .
As2 H48 2.8995 no . .
As2 H52 2.9984 no . .
S1 H5 3.4451 no . .
S1 H14 2.6324 no . .
S2 H7 3.4405 no . .
S2 H16 2.6643 no . .
S3 H31 3.4334 no . .
S3 H40 2.7705 no . .
S4 H33 3.4399 no . .
S4 H42 2.6984 no . .
C1 H26 3.0450 no . .
C2 H5 3.1692 no . .
C2 H26 3.1636 no . .
C3 H7 3.1685 no . .
C3 H26 3.0857 no . .
C4 H26 2.8912 no . .
C5 H10 2.7454 no . .
C6 H10 2.6286 no . .
C6 H14 2.6255 no . .
C7 H20 2.7530 no . .
C8 H16 2.5971 no . .
C8 H20 2.6228 no . .
C9 H5 2.8046 no . .
C9 H11 3.2353 no . .
C9 H13 3.2088 no . .
C10 H5 2.8504 no . .
C10 H12 3.1960 no . .
C10 H14 3.1838 no . .
C11 H13 3.1889 no . .
C12 H10 3.1894 no . .
C12 H14 3.1855 no . .
C13 H11 3.1896 no . .
C14 H10 3.1837 no . .
C14 H12 3.1930 no . .
C15 H7 2.7944 no . .
C15 H17 3.2246 no . .
C15 H19 3.2213 no . .
C16 H18 3.1908 no . .
C16 H20 3.1599 no . .
C17 H19 3.1783 no . .
C18 H16 3.1800 no . .
C18 H20 3.1841 no . .
C19 H17 3.1814 no . .
C20 H7 2.8584 no . .
C20 H16 3.1592 no . .
C20 H18 3.1907 no . .
C21 H23 3.2195 no . .
C21 H25 3.2241 no . .
C22 H24 3.2133 no . .
C22 H26 3.1909 no . .
C23 H25 3.1796 no . .
C24 H22 3.2030 no . .
C24 H26 3.2024 no . .
C25 H23 3.1814 no . .
C26 H22 3.1892 no . .
C26 H24 3.2103 no . .
C27 H52 2.9740 no . .
C28 H31 3.1484 no . .
C28 H52 3.0778 no . .
C29 H52 2.8790 no . .
C30 H33 3.1637 no . .
C30 H52 3.0361 no . .
C31 H36 2.7137 no . .
C32 H36 2.5701 no . .
C32 H40 2.6563 no . .
C33 H46 2.7563 no . .
C34 H42 2.6501 no . .
C34 H46 2.6279 no . .
C35 H31 2.7862 no . .
C35 H37 3.2149 no . .
C35 H39 3.2183 no . .
C36 H31 2.8256 no . .
C36 H38 3.2110 no . .
C36 H40 3.2085 no . .
C37 H39 3.1813 no . .
C38 H36 3.2060 no . .
C38 H40 3.2268 no . .
C39 H37 3.1814 no . .
C40 H36 3.2047 no . .
C40 H38 3.2318 no . .
C41 H33 2.7976 no . .
C41 H43 3.2247 no . .
C41 H45 3.2108 no . .
C42 H44 3.2042 no . .
C42 H46 3.2214 no . .
C43 H45 3.1875 no . .
C44 H42 3.1988 no . .
C44 H46 3.2060 no . .
C45 H43 3.1907 no . .
C46 H33 2.8639 no . .
C46 H42 3.2233 no . .
C46 H44 3.2065 no . .
C47 H49 3.2084 no . .
C47 H51 3.2280 no . .
C48 H50 3.2081 no . .
C48 H52 3.2107 no . .
C49 H51 3.2029 no . .
C50 H48 3.2096 no . .
C50 H52 3.2012 no . .
C51 H49 3.1995 no . .
C52 H48 3.2179 no . .
C52 H50 3.2009 no . .
H5 H10 2.3035 no . .
H7 H20 2.3356 no . .
H10 H11 2.2811 no . .
H11 H12 2.2821 no . .
H12 H13 2.3061 no . .
H13 H14 2.2610 no . .
H16 H17 2.2950 no . .
H17 H18 2.2873 no . .
H18 H19 2.2766 no . .
H19 H20 2.2864 no . .
H22 H23 2.2788 no . .
H23 H24 2.3145 no . .
H24 H25 2.2748 no . .
H25 H26 2.2803 no . .
H31 H36 2.3177 no . .
H33 H46 2.3327 no . .
H36 H37 2.2910 no . .
H37 H38 2.2874 no . .
H38 H39 2.2870 no . .
H39 H40 2.3193 no . .
H42 H43 2.2854 no . .
H43 H44 2.2723 no . .
H44 H45 2.3154 no . .
H45 H46 2.2626 no . .
H48 H49 2.3176 no . .
H49 H50 2.2544 no . .
H50 H51 2.3104 no . .
H51 H52 2.3085 no . .
As1 H45 3.2711 no . 2_646
As1 H46 3.5687 no . 2_646
As1 H49 3.5905 no . 2_647
As2 H10 3.4894 no . 2_656
As2 H11 3.2308 no . 2_656
S1 H23 3.2224 no . 1_655
S1 H24 3.4678 no . 1_655
S1 H36 3.2747 no . 2_747
S1 H51 3.2881 no . .
S1 H52 3.3174 no . .
S2 H23 3.4554 no . 1_655
S2 H24 3.4712 no . 1_655
S2 H43 3.1791 no . 1_556
S3 H24 3.0513 no . 1_655
S3 H25 3.1273 no . 1_655
S3 H49 3.2713 no . 1_655
S4 H13 3.5643 no . .
S4 H14 3.4712 no . .
S4 H20 3.3710 no . 2_757
S4 H49 3.2139 no . 1_655
S4 H50 3.5792 no . 1_655
C1 H36 3.4652 no . 2_747
C1 H51 3.2491 no . .
C2 H36 3.4053 no . 2_747
C2 H51 3.3017 no . .
C4 H49 3.4982 no . 2_647
C5 H18 3.4890 no . 1_454
C5 H36 3.3258 no . 2_747
C5 H51 3.1298 no . .
C6 H36 3.1860 no . 2_747
C6 H37 3.5185 no . 2_747
C6 H51 3.0913 no . .
C7 H12 3.3178 no . 1_556
C7 H48 3.4768 no . 2_647
C7 H49 3.1183 no . 2_647
C8 H13 3.3849 no . 1_556
C9 H37 3.3827 no . 2_747
C9 H39 3.5411 no . 1_454
C10 H17 3.5951 no . 1_454
C10 H37 3.5196 no . 2_747
C10 H39 3.1367 no . 1_454
C11 H39 2.9002 no . 1_454
C11 H48 3.0926 no . 2_646
C12 H7 3.3173 no . 1_554
C12 H39 3.0937 no . 1_454
C12 H48 3.5357 no . 2_646
C13 H7 3.5314 no . 1_554
C13 H39 3.4674 no . 1_454
C15 H13 3.1053 no . 1_556
C16 H10 3.2578 no . 1_656
C16 H13 3.4454 no . 1_556
C16 H42 3.4301 no . 1_556
C16 H43 3.5741 no . 1_556
C17 H5 3.3590 no . 1_656
C17 H10 3.1664 no . 1_656
C17 H50 3.3011 no . 1_656
C17 H51 3.5281 no . 1_656
C18 H5 3.1698 no . 1_656
C18 H50 3.2799 no . 1_656
C19 H14 3.4499 no . 1_556
C20 H13 3.3484 no . 1_556
C21 H12 3.4918 no . 1_556
C21 H18 3.0776 no . 1_454
C21 H48 3.3660 no . 2_647
C22 H18 3.1523 no . 1_454
C22 H19 3.2513 no . 1_454
C22 H31 3.2191 no . 2_647
C22 H48 3.3516 no . 2_647
C23 H11 3.5458 no . 1_556
C23 H18 3.3067 no . 1_454
C23 H19 3.3578 no . 1_454
C23 H31 2.9734 no . 2_647
C24 H11 3.3497 no . 1_556
C24 H18 3.3460 no . 1_454
C24 H40 3.2755 no . 1_455
C25 H11 3.3951 no . 1_556
C25 H12 3.0118 no . 1_556
C25 H18 3.2260 no . 1_454
C25 H40 3.1983 no . 1_455
C25 H45 3.5493 no . 1_556
C25 H50 2.9321 no . .
C26 H12 2.7918 no . 1_556
C26 H18 3.0857 no . 1_454
C26 H50 3.3358 no . .
C26 H51 3.2508 no . .
C27 H23 3.4052 no . 2_657
C30 H20 3.5515 no . 2_757
C31 H22 3.5201 no . 2_657
C31 H23 2.9344 no . 2_657
C31 H43 3.3711 no . 1_556
C31 H44 3.5050 no . 1_556
C32 H43 3.1566 no . 1_556
C33 H20 3.4389 no . 2_757
C33 H38 3.5236 no . 1_454
C34 H13 3.3481 no . .
C34 H20 3.2439 no . 2_757
C35 H43 2.9392 no . 1_556
C36 H42 3.3842 no . 1_556
C36 H43 3.3145 no . 1_556
C37 H5 3.5935 no . 2_757
C37 H42 3.2658 no . 1_556
C38 H17 3.4584 no . .
C38 H33 3.1731 no . 1_656
C39 H16 3.4363 no . .
C39 H17 3.5564 no . .
C39 H33 3.4270 no . 1_656
C39 H46 3.0803 no . 1_656
C40 H25 3.5903 no . 1_655
C40 H43 3.3023 no . 1_556
C40 H46 3.1910 no . 1_656
C41 H13 2.9053 no . .
C41 H19 3.5297 no . 2_757
C42 H13 2.8663 no . .
C42 H16 3.5949 no . 1_554
C43 H13 3.3464 no . .
C43 H16 3.4618 no . 1_554
C43 H31 3.3446 no . 1_554
C44 H22 3.4058 no . 2_656
C44 H26 3.4280 no . 1_554
C44 H31 3.3831 no . 1_554
C45 H12 3.4401 no . .
C45 H22 3.0307 no . 2_656
C45 H25 3.3012 no . 1_554
C46 H12 3.5642 no . .
C46 H13 3.4258 no . .
C46 H22 3.4423 no . 2_656
C47 H38 2.8925 no . 1_454
C47 H44 3.5113 no . 1_556
C48 H7 3.2782 no . 2_657
C48 H22 3.5084 no . 2_657
C48 H37 3.4689 no . 1_454
C48 H38 3.0893 no . 1_454
C49 H7 3.1530 no . 2_657
C49 H38 3.2160 no . 1_454
C49 H45 3.4515 no . 1_556
C50 H17 3.0503 no . 1_454
C50 H18 3.4480 no . 1_454
C50 H25 3.1196 no . .
C50 H26 3.5640 no . .
C50 H38 3.1996 no . 1_454
C50 H45 3.4576 no . 1_556
C51 H17 3.0600 no . 1_454
C51 H26 3.2570 no . .
C51 H38 3.0479 no . 1_454
C51 H44 3.1079 no . 1_556
C52 H38 2.8734 no . 1_454
C52 H44 3.0001 no . 1_556
H5 C17 3.3590 no . 1_454
H5 C18 3.1698 no . 1_454
H5 C37 3.5935 no . 2_747
H5 H17 3.4377 no . 1_454
H5 H18 3.1363 no . 1_454
H5 H33 2.8163 no . 2_646
H5 H46 3.5181 no . 2_646
H5 H51 3.5618 no . .
H7 C12 3.3173 no . 1_556
H7 C13 3.5314 no . 1_556
H7 C48 3.2782 no . 2_647
H7 C49 3.1530 no . 2_647
H7 H12 3.2494 no . 1_556
H7 H48 2.7537 no . 2_647
H7 H49 2.4756 no . 2_647
H10 As2 3.4894 no . 2_646
H10 C16 3.2578 no . 1_454
H10 C17 3.1664 no . 1_454
H10 H16 3.2884 no . 1_454
H10 H17 3.1504 no . 1_454
H10 H33 3.4024 no . 2_646
H10 H39 3.5308 no . 1_454
H11 As2 3.2308 no . 2_646
H11 C23 3.5458 no . 1_554
H11 C24 3.3497 no . 1_554
H11 C25 3.3951 no . 1_554
H11 H39 3.1674 no . 1_454
H11 H40 3.4313 no . 1_454
H11 H48 2.8957 no . 2_646
H12 C7 3.3178 no . 1_554
H12 C21 3.4918 no . 1_554
H12 C25 3.0118 no . 1_554
H12 C26 2.7918 no . 1_554
H12 C45 3.4401 no . .
H12 C46 3.5642 no . .
H12 H7 3.2494 no . 1_554
H12 H25 3.0745 no . 1_554
H12 H26 2.7209 no . 1_554
H12 H39 3.4760 no . 1_454
H13 S4 3.5643 no . .
H13 C8 3.3849 no . 1_554
H13 C15 3.1053 no . 1_554
H13 C16 3.4454 no . 1_554
H13 C20 3.3484 no . 1_554
H13 C34 3.3481 no . .
H13 C41 2.9053 no . .
H13 C42 2.8663 no . .
H13 C43 3.3464 no . .
H13 C46 3.4258 no . .
H13 H42 3.0763 no . .
H14 S4 3.4712 no . .
H14 C19 3.4499 no . 1_554
H14 H19 3.5509 no . 1_554
H16 C39 3.4363 no . .
H16 C42 3.5949 no . 1_556
H16 C43 3.4618 no . 1_556
H16 H10 3.2884 no . 1_656
H16 H39 3.4288 no . .
H16 H42 3.1751 no . 1_556
H16 H43 2.9073 no . 1_556
H17 C10 3.5951 no . 1_656
H17 C38 3.4584 no . .
H17 C39 3.5564 no . .
H17 C50 3.0503 no . 1_656
H17 C51 3.0600 no . 1_656
H17 H5 3.4377 no . 1_656
H17 H10 3.1504 no . 1_656
H17 H38 3.1912 no . .
H17 H39 3.3881 no . .
H17 H42 3.5702 no . 1_556
H17 H50 2.8058 no . 1_656
H17 H51 2.8438 no . 1_656
H18 C5 3.4890 no . 1_656
H18 C21 3.0776 no . 1_656
H18 C22 3.1523 no . 1_656
H18 C23 3.3067 no . 1_656
H18 C24 3.3460 no . 1_656
H18 C25 3.2260 no . 1_656
H18 C26 3.0857 no . 1_656
H18 C50 3.4480 no . 1_656
H18 H5 3.1363 no . 1_656
H18 H26 3.5198 no . 1_656
H18 H50 2.7439 no . 1_656
H18 H51 3.1258 no . 1_656
H19 C22 3.2513 no . 1_656
H19 C23 3.3578 no . 1_656
H19 C41 3.5297 no . 2_747
H19 H14 3.5509 no . 1_556
H19 H22 3.1762 no . 1_656
H19 H23 3.3820 no . 1_656
H19 H36 3.4494 no . 2_748
H20 S4 3.3710 no . 2_747
H20 C30 3.5515 no . 2_747
H20 C33 3.4389 no . 2_747
H20 C34 3.2439 no . 2_747
H20 H37 3.3733 no . 2_748
H22 C31 3.5201 no . 2_647
H22 C44 3.4058 no . 2_646
H22 C45 3.0307 no . 2_646
H22 C46 3.4423 no . 2_646
H22 C48 3.5084 no . 2_647
H22 H19 3.1762 no . 1_454
H22 H31 2.7438 no . 2_647
H22 H45 3.0182 no . 2_646
H22 H48 3.3275 no . 2_647
H23 S1 3.2224 no . 1_455
H23 S2 3.4554 no . 1_455
H23 C27 3.4052 no . 2_647
H23 C31 2.9344 no . 2_647
H23 H19 3.3820 no . 1_454
H23 H31 2.2491 no . 2_647
H23 H36 3.3626 no . 2_647
H24 S1 3.4678 no . 1_455
H24 S2 3.4712 no . 1_455
H24 S3 3.0513 no . 1_455
H24 H40 2.8789 no . 1_455
H25 S3 3.1273 no . 1_455
H25 C40 3.5903 no . 1_455
H25 C45 3.3012 no . 1_556
H25 C50 3.1196 no . .
H25 H12 3.0745 no . 1_556
H25 H40 2.7091 no . 1_455
H25 H45 2.7238 no . 1_556
H25 H50 2.6539 no . .
H26 C44 3.4280 no . 1_556
H26 C50 3.5640 no . .
H26 C51 3.2570 no . .
H26 H12 2.7209 no . 1_556
H26 H18 3.5198 no . 1_454
H26 H44 3.0646 no . 1_556
H26 H45 3.5213 no . 1_556
H26 H50 3.3532 no . .
H26 H51 2.7858 no . .
H31 C22 3.2191 no . 2_657
H31 C23 2.9734 no . 2_657
H31 C43 3.3446 no . 1_556
H31 C44 3.3831 no . 1_556
H31 H22 2.7438 no . 2_657
H31 H23 2.2491 no . 2_657
H31 H43 3.3216 no . 1_556
H31 H44 3.4175 no . 1_556
H33 C38 3.1731 no . 1_454
H33 C39 3.4270 no . 1_454
H33 H5 2.8163 no . 2_656
H33 H10 3.4024 no . 2_656
H33 H38 3.1265 no . 1_454
H33 H39 3.5189 no . 1_454
H36 S1 3.2747 no . 2_757
H36 C1 3.4652 no . 2_757
H36 C2 3.4053 no . 2_757
H36 C5 3.3258 no . 2_757
H36 C6 3.1860 no . 2_757
H36 H19 3.4494 no . 2_758
H36 H23 3.3626 no . 2_657
H37 C6 3.5185 no . 2_757
H37 C9 3.3827 no . 2_757
H37 C10 3.5196 no . 2_757
H37 C48 3.4689 no . 1_656
H37 H20 3.3733 no . 2_758
H37 H42 3.4389 no . 1_556
H37 H48 3.4688 no . 1_656
H38 C33 3.5236 no . 1_656
H38 C47 2.8925 no . 1_656
H38 C48 3.0893 no . 1_656
H38 C49 3.2160 no . 1_656
H38 C50 3.1996 no . 1_656
H38 C51 3.0479 no . 1_656
H38 C52 2.8734 no . 1_656
H38 H17 3.1912 no . .
H38 H33 3.1265 no . 1_656
H38 H51 3.5642 no . 1_656
H38 H52 3.3054 no . 1_656
H39 C9 3.5411 no . 1_656
H39 C10 3.1367 no . 1_656
H39 C11 2.9002 no . 1_656
H39 C12 3.0937 no . 1_656
H39 C13 3.4674 no . 1_656
H39 H10 3.5308 no . 1_656
H39 H11 3.1674 no . 1_656
H39 H12 3.4760 no . 1_656
H39 H16 3.4288 no . .
H39 H17 3.3881 no . .
H39 H33 3.5189 no . 1_656
H39 H46 3.0930 no . 1_656
H40 C24 3.2755 no . 1_655
H40 C25 3.1983 no . 1_655
H40 H11 3.4313 no . 1_656
H40 H24 2.8789 no . 1_655
H40 H25 2.7091 no . 1_655
H40 H43 3.5868 no . 1_556
H40 H45 3.5528 no . 1_656
H40 H46 3.2877 no . 1_656
H42 C16 3.4301 no . 1_554
H42 C36 3.3842 no . 1_554
H42 C37 3.2658 no . 1_554
H42 H13 3.0763 no . .
H42 H16 3.1751 no . 1_554
H42 H17 3.5702 no . 1_554
H42 H37 3.4389 no . 1_554
H43 S2 3.1791 no . 1_554
H43 C16 3.5741 no . 1_554
H43 C31 3.3711 no . 1_554
H43 C32 3.1566 no . 1_554
H43 C35 2.9392 no . 1_554
H43 C36 3.3145 no . 1_554
H43 C40 3.3023 no . 1_554
H43 H16 2.9073 no . 1_554
H43 H31 3.3216 no . 1_554
H43 H40 3.5868 no . 1_554
H44 C31 3.5050 no . 1_554
H44 C47 3.5113 no . 1_554
H44 C51 3.1079 no . 1_554
H44 C52 3.0001 no . 1_554
H44 H26 3.0646 no . 1_554
H44 H31 3.4175 no . 1_554
H44 H51 3.2876 no . 1_554
H44 H52 3.1154 no . 1_554
H45 As1 3.2711 no . 2_656
H45 C25 3.5493 no . 1_554
H45 C49 3.4515 no . 1_554
H45 C50 3.4576 no . 1_554
H45 H22 3.0182 no . 2_656
H45 H25 2.7238 no . 1_554
H45 H26 3.5213 no . 1_554
H45 H40 3.5528 no . 1_454
H46 As1 3.5687 no . 2_656
H46 C39 3.0803 no . 1_454
H46 C40 3.1910 no . 1_454
H46 H5 3.5181 no . 2_656
H46 H39 3.0930 no . 1_454
H46 H40 3.2877 no . 1_454
H48 C7 3.4768 no . 2_657
H48 C11 3.0926 no . 2_656
H48 C12 3.5357 no . 2_656
H48 C21 3.3660 no . 2_657
H48 C22 3.3516 no . 2_657
H48 H7 2.7537 no . 2_657
H48 H11 2.8957 no . 2_656
H48 H22 3.3275 no . 2_657
H48 H37 3.4688 no . 1_454
H49 As1 3.5905 no . 2_657
H49 S3 3.2713 no . 1_455
H49 S4 3.2139 no . 1_455
H49 C4 3.4982 no . 2_657
H49 C7 3.1183 no . 2_657
H49 H7 2.4756 no . 2_657
H50 S4 3.5792 no . 1_455
H50 C17 3.3011 no . 1_454
H50 C18 3.2799 no . 1_454
H50 C25 2.9321 no . .
H50 C26 3.3358 no . .
H50 H17 2.8058 no . 1_454
H50 H18 2.7439 no . 1_454
H50 H25 2.6539 no . .
H50 H26 3.3532 no . .
H51 S1 3.2881 no . .
H51 C1 3.2491 no . .
H51 C2 3.3017 no . .
H51 C5 3.1298 no . .
H51 C6 3.0913 no . .
H51 C17 3.5281 no . 1_454
H51 C26 3.2508 no . .
H51 H5 3.5618 no . .
H51 H17 2.8438 no . 1_454
H51 H18 3.1258 no . 1_454
H51 H26 2.7858 no . .
H51 H38 3.5642 no . 1_454
H51 H44 3.2876 no . 1_556
H52 S1 3.3174 no . .
H52 H38 3.3054 no . 1_454
H52 H44 3.1154 no . 1_556

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
