# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_2102
_database_code_depnum_ccdc_archive 'CCDC 1546573'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-06-14 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C28 H21 As O2 S2'
_chemical_formula_moiety         'C28 H21 As O2 S2'
_chemical_formula_weight         528.51
_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                   5.340(8)
_cell_length_b                   11.414(18)
_cell_length_c                   19.25(3)
_cell_angle_alpha                88.62(3)
_cell_angle_beta                 87.63(4)
_cell_angle_gamma                84.27(3)
_cell_volume                     1166(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1781
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             540.00
_exptl_absorpt_coefficient_mu    1.661
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_T_max  0.967

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

_diffrn_ambient_temperature      296
_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            12004
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_theta_max         27.585
_diffrn_reflns_theta_min         3.178
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_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             5198
_reflns_number_gt                2475
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1677
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.1976
_refine_ls_wR_factor_gt          0.1449
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5198
_refine_ls_number_parameters     298
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0621P)²+0.2520P] 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         0.50
_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)
;
O O 0.0106 0.0060
;
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 0.17578(14) 0.61488(6) 0.28238(4) 0.0506(3) Uani 1 2 d . . .
S1 S 0.5447(3) 0.88140(15) 0.38784(9) 0.0480(4) Uani 1 2 d . . .
S2 S 0.0557(3) 0.99748(15) 0.25947(9) 0.0475(4) Uani 1 2 d . . .
O31 O -0.8406(10) 1.2490(5) 0.0534(3) 0.0662(14) Uani 1 2 d . . .
O32 O 1.3366(11) 0.7089(5) 0.6431(3) 0.0708(15) Uani 1 2 d . . .
C1 C 0.0590(12) 0.7726(6) 0.2509(3) 0.0452(16) Uani 1 2 d . . .
C3 C 0.3952(13) 0.6923(6) 0.3410(3) 0.0458(16) Uani 1 2 d . . .
C4 C 0.1724(12) 0.8583(6) 0.2837(3) 0.0420(15) Uani 1 2 d . . .
C5 C -0.3312(11) 1.0229(6) 0.1631(3) 0.0397(14) Uani 1 2 d . . .
C6 C -0.1568(12) 0.9430(6) 0.2041(3) 0.0437(15) Uani 1 2 d . . .
C7 C 0.3580(12) 0.8141(6) 0.3335(3) 0.0434(15) Uani 1 2 d . . .
C9 C 1.1583(14) 0.8247(7) 0.5465(4) 0.0547(18) Uani 1 2 d . . .
C10 C 0.4265(13) 0.5741(6) 0.2068(4) 0.0494(17) Uani 1 2 d . . .
C11 C 0.8662(14) 0.6419(6) 0.5250(4) 0.0538(18) Uani 1 2 d . . .
C12 C -0.1309(13) 0.8236(6) 0.2059(4) 0.0492(17) Uani 1 2 d . . .
C13 C 0.6686(12) 0.7474(5) 0.4234(3) 0.0412(15) Uani 1 2 d . . .
C14 C 0.5626(13) 0.6568(6) 0.3932(3) 0.0464(16) Uani 1 2 d . . .
C15 C -0.6656(13) 1.0487(7) 0.0814(4) 0.0517(17) Uani 1 2 d . . .
C16 C 1.1783(13) 0.7260(7) 0.5884(4) 0.0517(17) Uani 1 2 d . . .
C17 C -0.4915(14) 0.9767(7) 0.1193(4) 0.0547(18) Uani 1 2 d . . .
C18 C -0.3491(14) 1.1446(6) 0.1695(4) 0.0521(17) Uani 1 2 d . . .
C19 C 0.8402(12) 0.7398(6) 0.4801(3) 0.0462(16) Uani 1 2 d . . .
C20 C 1.0280(14) 0.6364(7) 0.5790(4) 0.0568(19) Uani 1 2 d . . .
C21 C 0.9905(13) 0.8320(6) 0.4925(4) 0.0509(17) Uani 1 2 d . . .
C22 C -0.6817(14) 1.1710(7) 0.0884(4) 0.0531(18) Uani 1 2 d . . .
C23 C 0.4002(15) 0.6190(7) 0.1391(4) 0.0582(19) Uani 1 2 d . . .
C24 C -0.5191(15) 1.2160(7) 0.1330(4) 0.061(2) Uani 1 2 d . . .
C25 C 0.5729(17) 0.5860(8) 0.0876(4) 0.068(2) Uani 1 2 d . . .
C26 C 0.6368(14) 0.4957(6) 0.2192(4) 0.0558(18) Uani 1 2 d . . .
C27 C -1.0039(17) 1.2051(8) 0.0070(4) 0.068(2) Uani 1 2 d . . .
C28 C 0.8105(15) 0.4639(7) 0.1674(5) 0.064(2) Uani 1 2 d . . .
C29 C 0.7776(18) 0.5111(9) 0.1001(5) 0.077(3) Uani 1 2 d . . .
C30 C 1.5001(16) 0.7972(8) 0.6555(4) 0.067(2) Uani 1 2 d . . .
H9 H 1.25527 0.8862 0.55386 0.0656 Uiso 1 2 calc R . .
H11 H 0.77213 0.57911 0.51822 0.0645 Uiso 1 2 calc R . .
H12 H -0.22827 0.77877 0.18022 0.0591 Uiso 1 2 calc R . .
H14 H 0.59944 0.57827 0.40645 0.0557 Uiso 1 2 calc R . .
H15 H -0.77059 1.01547 0.05171 0.0620 Uiso 1 2 calc R . .
H17 H -0.48355 0.89545 0.11485 0.0657 Uiso 1 2 calc R . .
H18 H -0.24348 1.17773 0.19906 0.0626 Uiso 1 2 calc R . .
H20 H 1.03623 0.57177 0.60941 0.0681 Uiso 1 2 calc R . .
H21 H 0.97702 0.89903 0.46395 0.0610 Uiso 1 2 calc R . .
H23 H 0.26252 0.67231 0.12905 0.0699 Uiso 1 2 calc R . .
H24 H -0.52636 1.29713 0.13815 0.0736 Uiso 1 2 calc R . .
H25 H 0.54892 0.61579 0.04268 0.0821 Uiso 1 2 calc R . .
H26 H 0.65957 0.46427 0.26381 0.0669 Uiso 1 2 calc R . .
H27A H -1.10512 1.26958 -0.01404 0.0814 Uiso 1 2 calc R . .
H27B H -0.90676 1.16132 -0.02853 0.0814 Uiso 1 2 calc R . .
H27C H -1.11123 1.15448 0.03185 0.0814 Uiso 1 2 calc R . .
H28 H 0.94993 0.41113 0.17668 0.0772 Uiso 1 2 calc R . .
H29 H 0.8961 0.49094 0.06454 0.0929 Uiso 1 2 calc R . .
H30A H 1.59916 0.77416 0.69495 0.0809 Uiso 1 2 calc R . .
H30B H 1.6095 0.80624 0.61531 0.0809 Uiso 1 2 calc R . .
H30C H 1.40147 0.87066 0.66457 0.0809 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 1.937(7) yes . .
As1 C3 1.947(7) yes . .
As1 C10 1.968(7) yes . .
S1 C7 1.720(7) yes . .
S1 C13 1.741(7) yes . .
S2 C4 1.709(7) yes . .
S2 C6 1.756(7) yes . .
O31 C22 1.354(9) yes . .
O31 C27 1.408(10) yes . .
O32 C16 1.377(9) yes . .
O32 C30 1.428(11) yes . .
C1 C4 1.379(10) yes . .
C1 C12 1.430(9) yes . .
C3 C7 1.390(10) yes . .
C3 C14 1.398(9) yes . .
C4 C7 1.452(9) yes . .
C5 C6 1.476(9) yes . .
C5 C17 1.375(10) yes . .
C5 C18 1.391(10) yes . .
C6 C12 1.355(10) yes . .
C9 C16 1.367(10) yes . .
C9 C21 1.396(10) yes . .
C10 C23 1.396(10) yes . .
C10 C26 1.390(10) yes . .
C11 C19 1.395(10) yes . .
C11 C20 1.375(11) yes . .
C13 C14 1.379(10) yes . .
C13 C19 1.449(9) yes . .
C15 C17 1.395(10) yes . .
C15 C22 1.400(11) yes . .
C16 C20 1.381(11) yes . .
C18 C24 1.364(10) yes . .
C19 C21 1.416(10) yes . .
C22 C24 1.389(11) yes . .
C23 C25 1.360(11) yes . .
C25 C29 1.345(13) yes . .
C26 C28 1.364(12) yes . .
C28 C29 1.403(14) yes . .
C9 H9 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C27 H27A 0.960 no . .
C27 H27B 0.960 no . .
C27 H27C 0.960 no . .
C28 H28 0.930 no . .
C29 H29 0.930 no . .
C30 H30A 0.960 no . .
C30 H30B 0.960 no . .
C30 H30C 0.960 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 C3 85.3(3) yes . . .
C1 As1 C10 98.6(3) yes . . .
C3 As1 C10 97.1(3) yes . . .
C7 S1 C13 92.5(3) yes . . .
C4 S2 C6 91.7(3) yes . . .
C22 O31 C27 118.3(6) yes . . .
C16 O32 C30 118.2(6) yes . . .
As1 C1 C4 112.6(5) yes . . .
As1 C1 C12 135.9(5) yes . . .
C4 C1 C12 111.3(6) yes . . .
As1 C3 C7 111.6(5) yes . . .
As1 C3 C14 135.9(5) yes . . .
C7 C3 C14 112.2(6) yes . . .
S2 C4 C1 112.5(5) yes . . .
S2 C4 C7 132.6(5) yes . . .
C1 C4 C7 114.9(6) yes . . .
C6 C5 C17 119.7(6) yes . . .
C6 C5 C18 122.2(6) yes . . .
C17 C5 C18 118.0(6) yes . . .
S2 C6 C5 121.5(5) yes . . .
S2 C6 C12 110.3(5) yes . . .
C5 C6 C12 128.2(6) yes . . .
S1 C7 C3 111.1(5) yes . . .
S1 C7 C4 133.4(5) yes . . .
C3 C7 C4 115.5(6) yes . . .
C16 C9 C21 119.2(7) yes . . .
As1 C10 C23 122.6(5) yes . . .
As1 C10 C26 120.1(5) yes . . .
C23 C10 C26 117.3(7) yes . . .
C19 C11 C20 121.4(7) yes . . .
C1 C12 C6 114.2(6) yes . . .
S1 C13 C14 109.5(5) yes . . .
S1 C13 C19 122.5(5) yes . . .
C14 C13 C19 127.9(6) yes . . .
C3 C14 C13 114.7(6) yes . . .
C17 C15 C22 119.7(7) yes . . .
O32 C16 C9 124.4(7) yes . . .
O32 C16 C20 115.1(6) yes . . .
C9 C16 C20 120.4(7) yes . . .
C5 C17 C15 121.7(7) yes . . .
C5 C18 C24 121.0(7) yes . . .
C11 C19 C13 122.0(6) yes . . .
C11 C19 C21 116.7(6) yes . . .
C13 C19 C21 121.3(6) yes . . .
C11 C20 C16 120.6(7) yes . . .
C9 C21 C19 121.6(6) yes . . .
O31 C22 C15 124.7(7) yes . . .
O31 C22 C24 117.5(7) yes . . .
C15 C22 C24 117.8(7) yes . . .
C10 C23 C25 121.0(7) yes . . .
C18 C24 C22 121.8(7) yes . . .
C23 C25 C29 121.4(8) yes . . .
C10 C26 C28 121.3(7) yes . . .
C26 C28 C29 119.6(7) yes . . .
C25 C29 C28 119.3(8) yes . . .
C16 C9 H9 120.407 no . . .
C21 C9 H9 120.400 no . . .
C19 C11 H11 119.314 no . . .
C20 C11 H11 119.305 no . . .
C1 C12 H12 122.884 no . . .
C6 C12 H12 122.893 no . . .
C3 C14 H14 122.667 no . . .
C13 C14 H14 122.653 no . . .
C17 C15 H15 120.123 no . . .
C22 C15 H15 120.128 no . . .
C5 C17 H17 119.170 no . . .
C15 C17 H17 119.168 no . . .
C5 C18 H18 119.510 no . . .
C24 C18 H18 119.506 no . . .
C11 C20 H20 119.703 no . . .
C16 C20 H20 119.713 no . . .
C9 C21 H21 119.178 no . . .
C19 C21 H21 119.187 no . . .
C10 C23 H23 119.494 no . . .
C25 C23 H23 119.485 no . . .
C18 C24 H24 119.106 no . . .
C22 C24 H24 119.106 no . . .
C23 C25 H25 119.288 no . . .
C29 C25 H25 119.302 no . . .
C10 C26 H26 119.326 no . . .
C28 C26 H26 119.336 no . . .
O31 C27 H27A 109.474 no . . .
O31 C27 H27B 109.476 no . . .
O31 C27 H27C 109.481 no . . .
H27A C27 H27B 109.463 no . . .
H27A C27 H27C 109.469 no . . .
H27B C27 H27C 109.464 no . . .
C26 C28 H28 120.177 no . . .
C29 C28 H28 120.189 no . . .
C25 C29 H29 120.348 no . . .
C28 C29 H29 120.364 no . . .
O32 C30 H30A 109.471 no . . .
O32 C30 H30B 109.466 no . . .
O32 C30 H30C 109.469 no . . .
H30A C30 H30B 109.473 no . . .
H30A C30 H30C 109.480 no . . .
H30B C30 H30C 109.468 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 C3 C7 1.6(4) no . . . .
C1 As1 C3 C14 174.1(6) no . . . .
C3 As1 C1 C4 -1.6(4) no . . . .
C3 As1 C1 C12 -175.3(6) no . . . .
C1 As1 C10 C23 -30.9(6) no . . . .
C1 As1 C10 C26 150.7(5) no . . . .
C10 As1 C1 C4 -98.1(4) no . . . .
C10 As1 C1 C12 88.2(6) no . . . .
C3 As1 C10 C23 -117.2(5) no . . . .
C3 As1 C10 C26 64.4(5) no . . . .
C10 As1 C3 C7 99.7(4) no . . . .
C10 As1 C3 C14 -87.7(6) no . . . .
C7 S1 C13 C14 -0.5(4) no . . . .
C7 S1 C13 C19 -175.8(5) no . . . .
C13 S1 C7 C3 -1.6(4) no . . . .
C13 S1 C7 C4 177.2(6) no . . . .
C4 S2 C6 C5 -179.9(4) no . . . .
C4 S2 C6 C12 -0.2(4) no . . . .
C6 S2 C4 C1 0.8(4) no . . . .
C6 S2 C4 C7 -176.5(5) no . . . .
C27 O31 C22 C15 0.5(9) no . . . .
C27 O31 C22 C24 178.9(5) no . . . .
C30 O32 C16 C9 -3.0(9) no . . . .
C30 O32 C16 C20 179.2(5) no . . . .
As1 C1 C4 S2 -176.4(3) no . . . .
As1 C1 C4 C7 1.3(7) no . . . .
As1 C1 C12 C6 174.8(5) no . . . .
C4 C1 C12 C6 1.0(8) no . . . .
C12 C1 C4 S2 -1.1(7) no . . . .
C12 C1 C4 C7 176.6(5) no . . . .
As1 C3 C7 S1 177.8(3) no . . . .
As1 C3 C7 C4 -1.3(7) no . . . .
As1 C3 C14 C13 -176.4(4) no . . . .
C7 C3 C14 C13 -3.9(8) no . . . .
C14 C3 C7 S1 3.4(7) no . . . .
C14 C3 C7 C4 -175.7(5) no . . . .
S2 C4 C7 S1 -1.6(10) no . . . .
S2 C4 C7 C3 177.2(4) no . . . .
C1 C4 C7 S1 -178.8(5) no . . . .
C1 C4 C7 C3 -0.0(8) no . . . .
C6 C5 C17 C15 177.7(5) no . . . .
C17 C5 C6 S2 178.8(5) no . . . .
C17 C5 C6 C12 -0.8(9) no . . . .
C6 C5 C18 C24 -177.3(5) no . . . .
C18 C5 C6 S2 -4.5(8) no . . . .
C18 C5 C6 C12 175.9(6) no . . . .
C17 C5 C18 C24 -0.5(9) no . . . .
C18 C5 C17 C15 0.8(9) no . . . .
S2 C6 C12 C1 -0.4(7) no . . . .
C5 C6 C12 C1 179.2(5) no . . . .
C16 C9 C21 C19 0.1(10) no . . . .
C21 C9 C16 O32 -179.9(6) no . . . .
C21 C9 C16 C20 -2.3(10) no . . . .
As1 C10 C23 C25 -177.8(5) no . . . .
As1 C10 C26 C28 178.5(5) no . . . .
C23 C10 C26 C28 0.0(11) no . . . .
C26 C10 C23 C25 0.6(11) no . . . .
C19 C11 C20 C16 -2.9(10) no . . . .
C20 C11 C19 C13 -179.4(6) no . . . .
C20 C11 C19 C21 0.7(9) no . . . .
S1 C13 C14 C3 2.6(7) no . . . .
S1 C13 C19 C11 155.6(4) no . . . .
S1 C13 C19 C21 -24.4(8) no . . . .
C14 C13 C19 C11 -18.7(10) no . . . .
C14 C13 C19 C21 161.2(6) no . . . .
C19 C13 C14 C3 177.5(5) no . . . .
C17 C15 C22 O31 178.9(6) no . . . .
C17 C15 C22 C24 0.5(10) no . . . .
C22 C15 C17 C5 -0.8(10) no . . . .
O32 C16 C20 C11 -178.4(5) no . . . .
C9 C16 C20 C11 3.7(10) no . . . .
C5 C18 C24 C22 0.3(11) no . . . .
C11 C19 C21 C9 0.7(9) no . . . .
C13 C19 C21 C9 -179.2(5) no . . . .
O31 C22 C24 C18 -178.8(6) no . . . .
C15 C22 C24 C18 -0.3(10) no . . . .
C10 C23 C25 C29 -1.5(13) no . . . .
C23 C25 C29 C28 1.6(14) no . . . .
C10 C26 C28 C29 0.1(12) no . . . .
C26 C28 C29 C25 -0.9(13) 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 C21 3.180(8) no . .
S2 C18 3.153(8) no . .
C1 C23 3.201(10) no . .
C3 C26 3.408(10) no . .
C5 C22 2.812(10) no . .
C9 C11 2.775(11) no . .
C9 C30 2.830(12) no . .
C10 C29 2.781(12) no . .
C11 C14 3.059(11) no . .
C12 C17 2.999(10) no . .
C15 C18 2.761(11) no . .
C15 C27 2.820(11) no . .
C16 C19 2.805(10) no . .
C17 C24 2.739(12) no . .
C20 C21 2.748(11) no . .
C23 C28 2.741(11) no . .
C25 C26 2.735(12) no . .
As1 C26 3.572(9) no . 1_455
As1 C28 3.590(10) no . 1_455
S1 C21 3.595(8) no . 1_455
S2 C17 3.544(8) no . 1_655
O31 C25 3.595(11) no . 2_575
O31 C29 3.560(11) no . 1_365
O32 C11 3.589(10) no . 1_655
O32 C26 3.487(10) no . 2_766
C7 C21 3.567(10) no . 1_455
C9 C13 3.593(10) no . 1_655
C11 O32 3.589(10) no . 1_455
C11 C11 3.546(10) no . 2_766
C11 C30 3.521(11) no . 1_455
C13 C9 3.593(10) no . 1_455
C17 S2 3.544(8) no . 1_455
C18 C30 3.496(12) no . 2_676
C20 C30 3.499(11) no . 1_455
C21 S1 3.595(8) no . 1_655
C21 C7 3.567(10) no . 1_655
C24 C27 3.587(12) no . 1_655
C24 C28 3.566(13) no . 1_465
C25 O31 3.595(11) no . 2_575
C26 As1 3.572(9) no . 1_655
C26 O32 3.487(10) no . 2_766
C27 C24 3.587(12) no . 1_455
C28 As1 3.590(10) no . 1_655
C28 C24 3.566(13) no . 1_645
C29 O31 3.560(11) no . 1_745
C30 C11 3.521(11) no . 1_655
C30 C18 3.496(12) no . 2_676
C30 C20 3.499(11) no . 1_655
As1 H12 3.3751 no . .
As1 H14 3.3479 no . .
As1 H23 3.0351 no . .
As1 H26 2.9706 no . .
S1 H14 3.4542 no . .
S1 H21 2.8113 no . .
S2 H12 3.4624 no . .
S2 H18 2.7424 no . .
O31 H15 2.6551 no . .
O31 H24 2.4967 no . .
O32 H9 2.6378 no . .
O32 H20 2.4655 no . .
C1 H23 2.7681 no . .
C3 H26 3.2016 no . .
C4 H12 3.1937 no . .
C5 H12 2.7997 no . .
C5 H15 3.2518 no . .
C5 H24 3.2301 no . .
C6 H17 2.6029 no . .
C6 H18 2.6732 no . .
C7 H14 3.1869 no . .
C9 H20 3.2199 no . .
C9 H30B 2.7850 no . .
C9 H30C 2.7511 no . .
C10 H25 3.2329 no . .
C10 H28 3.2390 no . .
C11 H14 2.8838 no . .
C11 H21 3.2348 no . .
C12 H17 2.6814 no . .
C12 H23 2.9549 no . .
C13 H11 2.6520 no . .
C13 H21 2.6566 no . .
C14 H11 2.7853 no . .
C14 H26 3.3504 no . .
C15 H24 3.2286 no . .
C15 H27B 2.7492 no . .
C15 H27C 2.7555 no . .
C16 H11 3.2274 no . .
C16 H21 3.2176 no . .
C16 H30A 3.2008 no . .
C16 H30B 2.6366 no . .
C16 H30C 2.6366 no . .
C17 H12 2.7981 no . .
C17 H18 3.2123 no . .
C18 H17 3.2126 no . .
C19 H9 3.2919 no . .
C19 H14 2.7945 no . .
C19 H20 3.2495 no . .
C20 H9 3.2266 no . .
C21 H11 3.2386 no . .
C22 H17 3.2518 no . .
C22 H18 3.2372 no . .
C22 H27A 3.1654 no . .
C22 H27B 2.6044 no . .
C22 H27C 2.6045 no . .
C23 H26 3.2229 no . .
C23 H29 3.1972 no . .
C24 H15 3.2330 no . .
C25 H28 3.2094 no . .
C26 H23 3.2230 no . .
C26 H29 3.2314 no . .
C27 H15 2.5376 no . .
C28 H25 3.2122 no . .
C29 H23 3.1897 no . .
C29 H26 3.2307 no . .
C30 H9 2.5339 no . .
H9 H21 2.3200 no . .
H9 H30A 3.4874 no . .
H9 H30B 2.3663 no . .
H9 H30C 2.2968 no . .
H11 H14 2.3764 no . .
H11 H20 2.2917 no . .
H12 H17 2.2169 no . .
H12 H23 2.9197 no . .
H14 H26 3.0581 no . .
H15 H17 2.3149 no . .
H15 H27A 3.4903 no . .
H15 H27B 2.3268 no . .
H15 H27C 2.3292 no . .
H18 H24 2.2744 no . .
H23 H25 2.2726 no . .
H25 H29 2.2702 no . .
H26 H28 2.2874 no . .
H28 H29 2.3404 no . .
As1 H20 3.1989 no . 2_666
As1 H26 3.4261 no . 1_455
As1 H28 3.4631 no . 1_455
S1 H9 3.4915 no . 1_455
S1 H9 3.2006 no . 2_776
S1 H21 3.3020 no . 1_455
S1 H30B 3.5777 no . 2_776
S1 H30C 3.0183 no . 2_776
S2 H30A 3.4874 no . 2_776
S2 H30C 3.0727 no . 2_676
O31 H18 3.5909 no . 1_455
O31 H25 2.8868 no . 2_575
O31 H28 3.1443 no . 1_365
O31 H29 2.9795 no . 1_365
O32 H11 3.5226 no . 1_655
O32 H14 3.4161 no . 2_766
O32 H18 3.3296 no . 2_676
O32 H26 2.6343 no . 2_766
C5 H27B 3.4927 no . 2_475
C5 H27C 3.1530 no . 1_655
C5 H30C 3.5536 no . 2_676
C6 H30C 3.4715 no . 2_676
C7 H21 3.2700 no . 1_455
C9 H21 3.1676 no . 2_776
C9 H30B 3.1902 no . 1_455
C10 H12 3.1369 no . 1_655
C10 H24 3.4378 no . 1_645
C10 H28 3.3751 no . 1_455
C11 H11 3.1276 no . 2_766
C11 H20 3.5846 no . 2_766
C11 H30B 2.8052 no . 1_455
C12 H27B 3.4144 no . 2_475
C13 H9 3.5678 no . 1_455
C14 H20 3.2062 no . 2_766
C15 H15 3.4334 no . 2_475
C15 H27C 3.3997 no . 1_655
C15 H27C 3.5443 no . 2_375
C16 H14 3.5569 no . 2_766
C16 H30B 3.1100 no . 1_455
C17 H15 3.5265 no . 2_475
C17 H27B 3.0356 no . 2_475
C17 H27C 3.3838 no . 1_655
C18 H27C 2.8950 no . 1_655
C18 H28 3.5821 no . 1_465
C18 H30A 3.0063 no . 2_676
C18 H30C 3.1977 no . 2_676
C19 H30B 2.9183 no . 1_455
C20 H11 3.1973 no . 2_766
C20 H14 3.0136 no . 2_766
C20 H30A 3.4249 no . 1_455
C20 H30B 2.8832 no . 1_455
C21 H9 3.4615 no . 2_776
C21 H21 3.2254 no . 2_776
C21 H30B 3.0831 no . 1_455
C22 H25 3.5623 no . 2_575
C22 H27C 3.1813 no . 1_655
C23 H12 2.9681 no . 1_655
C23 H17 3.2945 no . 1_655
C23 H27A 3.1082 no . 2_475
C23 H28 3.5844 no . 1_455
C23 H29 3.5564 no . 1_455
C24 H27A 3.5975 no . 1_655
C24 H27C 2.9050 no . 1_655
C24 H28 3.5127 no . 1_365
C24 H30A 3.3254 no . 2_676
C25 H12 3.1565 no . 1_655
C25 H17 3.5647 no . 1_655
C25 H24 3.5001 no . 1_645
C25 H25 3.5670 no . 2_665
C25 H27A 3.2123 no . 2_475
C26 H12 3.4388 no . 1_655
C26 H24 3.0015 no . 1_645
C27 H15 3.1494 no . 2_375
C27 H17 3.5529 no . 2_475
C27 H23 3.2342 no . 2_475
C27 H25 3.5373 no . 2_475
C27 H25 3.4208 no . 2_575
C27 H29 3.4546 no . 1_365
C28 H12 3.5932 no . 1_655
C28 H18 3.3463 no . 1_645
C28 H23 3.5981 no . 1_655
C28 H24 2.8273 no . 1_645
C29 H12 3.4517 no . 1_655
C29 H23 3.3940 no . 1_655
C29 H24 3.1216 no . 1_645
C29 H27A 3.5574 no . 1_745
C29 H27A 3.5360 no . 2_575
C29 H29 3.5528 no . 2_765
C30 H18 3.0726 no . 2_676
C30 H26 3.4961 no . 2_766
H9 S1 3.4915 no . 1_655
H9 S1 3.2006 no . 2_776
H9 C13 3.5678 no . 1_655
H9 C21 3.4615 no . 2_776
H9 H21 2.6558 no . 2_776
H11 O32 3.5226 no . 1_455
H11 C11 3.1276 no . 2_766
H11 C20 3.1973 no . 2_766
H11 H11 2.9528 no . 2_766
H11 H14 3.1008 no . 2_666
H11 H20 3.1135 no . 2_766
H11 H30B 3.2585 no . 1_455
H12 C10 3.1369 no . 1_455
H12 C23 2.9681 no . 1_455
H12 C25 3.1565 no . 1_455
H12 C26 3.4388 no . 1_455
H12 C28 3.5932 no . 1_455
H12 C29 3.4517 no . 1_455
H12 H23 3.2832 no . 1_455
H12 H25 3.5813 no . 1_455
H12 H27B 3.0567 no . 2_475
H14 O32 3.4161 no . 2_766
H14 C16 3.5569 no . 2_766
H14 C20 3.0136 no . 2_766
H14 H11 3.1008 no . 2_666
H14 H20 2.4744 no . 2_766
H15 C15 3.4334 no . 2_475
H15 C17 3.5265 no . 2_475
H15 C27 3.1494 no . 2_375
H15 H15 3.2714 no . 2_375
H15 H15 3.4345 no . 2_475
H15 H17 3.5939 no . 2_475
H15 H27A 3.4836 no . 2_375
H15 H27B 2.8355 no . 2_375
H15 H27C 2.6883 no . 2_375
H17 C23 3.2945 no . 1_455
H17 C25 3.5647 no . 1_455
H17 C27 3.5529 no . 2_475
H17 H15 3.5939 no . 2_475
H17 H23 3.0041 no . 1_455
H17 H25 3.4974 no . 1_455
H17 H27B 2.6499 no . 2_475
H18 O31 3.5909 no . 1_655
H18 O32 3.3296 no . 2_676
H18 C28 3.3463 no . 1_465
H18 C30 3.0726 no . 2_676
H18 H26 3.5104 no . 1_465
H18 H27C 3.2783 no . 1_655
H18 H28 2.9675 no . 1_465
H18 H30A 2.7565 no . 2_676
H18 H30C 2.7838 no . 2_676
H20 As1 3.1989 no . 2_666
H20 C11 3.5846 no . 2_766
H20 C14 3.2062 no . 2_766
H20 H11 3.1135 no . 2_766
H20 H14 2.4744 no . 2_766
H20 H26 2.9852 no . 2_766
H20 H30A 3.5050 no . 1_455
H20 H30B 3.3383 no . 1_455
H21 S1 3.3020 no . 1_655
H21 C7 3.2700 no . 1_655
H21 C9 3.1676 no . 2_776
H21 C21 3.2254 no . 2_776
H21 H9 2.6558 no . 2_776
H21 H21 2.7557 no . 2_776
H23 C27 3.2342 no . 2_475
H23 C28 3.5981 no . 1_455
H23 C29 3.3940 no . 1_455
H23 H12 3.2832 no . 1_655
H23 H17 3.0041 no . 1_655
H23 H27A 2.4537 no . 2_475
H23 H27B 3.2198 no . 2_475
H23 H29 3.2847 no . 1_455
H24 C10 3.4378 no . 1_465
H24 C25 3.5001 no . 1_465
H24 C26 3.0015 no . 1_465
H24 C28 2.8273 no . 1_465
H24 C29 3.1216 no . 1_465
H24 H26 3.3579 no . 1_465
H24 H27C 3.2891 no . 1_655
H24 H28 3.0354 no . 1_365
H24 H28 3.0944 no . 1_465
H24 H29 3.5457 no . 1_465
H24 H30A 3.3123 no . 2_676
H25 O31 2.8868 no . 2_575
H25 C22 3.5623 no . 2_575
H25 C25 3.5670 no . 2_665
H25 C27 3.5373 no . 2_475
H25 C27 3.4208 no . 2_575
H25 H12 3.5813 no . 1_655
H25 H17 3.4974 no . 1_655
H25 H25 3.2427 no . 2_665
H25 H27A 2.6622 no . 2_475
H25 H27A 3.3828 no . 2_575
H25 H27B 3.3304 no . 2_575
H25 H29 3.5350 no . 2_665
H26 As1 3.4261 no . 1_655
H26 O32 2.6343 no . 2_766
H26 C30 3.4961 no . 2_766
H26 H18 3.5104 no . 1_645
H26 H20 2.9852 no . 2_766
H26 H24 3.3579 no . 1_645
H26 H30A 3.2405 no . 2_766
H27A C23 3.1082 no . 2_475
H27A C24 3.5975 no . 1_455
H27A C25 3.2123 no . 2_475
H27A C29 3.5574 no . 1_365
H27A C29 3.5360 no . 2_575
H27A H15 3.4836 no . 2_375
H27A H23 2.4537 no . 2_475
H27A H25 2.6622 no . 2_475
H27A H25 3.3828 no . 2_575
H27A H29 2.9765 no . 1_365
H27A H29 3.1707 no . 2_575
H27B C5 3.4927 no . 2_475
H27B C12 3.4144 no . 2_475
H27B C17 3.0356 no . 2_475
H27B H12 3.0567 no . 2_475
H27B H15 2.8355 no . 2_375
H27B H17 2.6499 no . 2_475
H27B H23 3.2198 no . 2_475
H27B H25 3.3304 no . 2_575
H27B H27C 3.5981 no . 2_375
H27C C5 3.1530 no . 1_455
H27C C15 3.3997 no . 1_455
H27C C15 3.5443 no . 2_375
H27C C17 3.3838 no . 1_455
H27C C18 2.8950 no . 1_455
H27C C22 3.1813 no . 1_455
H27C C24 2.9050 no . 1_455
H27C H15 2.6883 no . 2_375
H27C H18 3.2783 no . 1_455
H27C H24 3.2891 no . 1_455
H27C H27B 3.5981 no . 2_375
H28 As1 3.4631 no . 1_655
H28 O31 3.1443 no . 1_745
H28 C10 3.3751 no . 1_655
H28 C18 3.5821 no . 1_645
H28 C23 3.5844 no . 1_655
H28 C24 3.5127 no . 1_745
H28 H18 2.9675 no . 1_645
H28 H24 3.0944 no . 1_645
H28 H24 3.0354 no . 1_745
H29 O31 2.9795 no . 1_745
H29 C23 3.5564 no . 1_655
H29 C27 3.4546 no . 1_745
H29 C29 3.5528 no . 2_765
H29 H23 3.2847 no . 1_655
H29 H24 3.5457 no . 1_645
H29 H25 3.5350 no . 2_665
H29 H27A 2.9765 no . 1_745
H29 H27A 3.1707 no . 2_575
H29 H29 2.6912 no . 2_765
H30A S2 3.4874 no . 2_776
H30A C18 3.0063 no . 2_676
H30A C20 3.4249 no . 1_655
H30A C24 3.3254 no . 2_676
H30A H18 2.7565 no . 2_676
H30A H20 3.5050 no . 1_655
H30A H24 3.3123 no . 2_676
H30A H26 3.2405 no . 2_766
H30B S1 3.5777 no . 2_776
H30B C9 3.1902 no . 1_655
H30B C11 2.8052 no . 1_655
H30B C16 3.1100 no . 1_655
H30B C19 2.9183 no . 1_655
H30B C20 2.8832 no . 1_655
H30B C21 3.0831 no . 1_655
H30B H11 3.2585 no . 1_655
H30B H20 3.3383 no . 1_655
H30C S1 3.0183 no . 2_776
H30C S2 3.0727 no . 2_676
H30C C5 3.5536 no . 2_676
H30C C6 3.4715 no . 2_676
H30C C18 3.1977 no . 2_676
H30C H18 2.7838 no . 2_676

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the 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_4201
_database_code_depnum_ccdc_archive 'CCDC 1546575'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-06-14 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C30 H27 As N2 S2'
_chemical_formula_moiety         'C30 H27 As N2 S2'
_chemical_formula_weight         554.60
_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                   10.1843(15)
_cell_length_b                   26.678(4)
_cell_length_c                   10.0150(16)
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.375(7)
_cell_angle_gamma                90.0000
_cell_volume                     2684.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3086
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.032
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144.00
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_T_max  1.000

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

_diffrn_ambient_temperature      296
_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            28296
_diffrn_reflns_av_R_equivalents  0.1651
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         3.054
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_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             6153
_reflns_number_gt                2670
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1983
_refine_ls_R_factor_gt           0.0812
_refine_ls_wR_factor_ref         0.1595
_refine_ls_wR_factor_gt          0.1220
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6153
_refine_ls_number_parameters     316
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0378P)²+0.5234P] 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         0.24
_refine_diff_density_min         -0.32
_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)
;
N N 0.0061 0.0033
;
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 0.55547(6) 0.69258(3) 0.54054(6) 0.0680(2) Uani 1 4 d . . .
S1 S 0.24042(15) 0.63332(6) 0.23266(17) 0.0701(5) Uani 1 4 d . . .
S2 S 0.26129(15) 0.77423(6) 0.25326(17) 0.0702(5) Uani 1 4 d . . .
N1 N 0.1457(5) 0.3827(2) 0.1495(5) 0.0750(15) Uani 1 4 d . . .
N2 N 0.2446(6) 1.0266(2) 0.2232(6) 0.0905(18) Uani 1 4 d . . .
C1 C 0.4459(6) 0.6469(2) 0.4159(6) 0.0626(16) Uani 1 4 d . . .
C2 C 0.4494(5) 0.7464(2) 0.4424(6) 0.0608(16) Uani 1 4 d . . .
C3 C 0.7113(5) 0.6957(2) 0.4467(6) 0.0582(15) Uani 1 4 d . . .
C4 C 0.3521(5) 0.7275(2) 0.3424(6) 0.0614(16) Uani 1 4 d . . .
C5 C 0.3490(5) 0.6738(2) 0.3322(6) 0.0594(16) Uani 1 4 d . . .
C6 C 0.4320(5) 0.5949(2) 0.3992(6) 0.0622(16) Uani 1 4 d . . .
C7 C 0.3257(5) 0.5803(2) 0.3048(6) 0.0596(16) Uani 1 4 d . . .
C8 C 0.2794(5) 0.5295(2) 0.2626(5) 0.0555(15) Uani 1 4 d . . .
C9 C 0.3662(5) 0.4899(2) 0.2667(6) 0.0617(16) Uani 1 4 d . . .
C10 C 0.1447(6) 0.5192(3) 0.2200(6) 0.0734(18) Uani 1 4 d . . .
C11 C 0.4481(6) 0.7999(2) 0.4449(6) 0.0651(17) Uani 1 4 d . . .
C12 C 0.3547(6) 0.8212(2) 0.3475(6) 0.0594(16) Uani 1 4 d . . .
C13 C 0.3260(5) 0.8740(2) 0.3161(6) 0.0590(16) Uani 1 4 d . . .
C14 C 0.3532(6) 0.9113(3) 0.4134(6) 0.0681(17) Uani 1 4 d . . .
C15 C 0.2697(6) 0.8900(3) 0.1861(6) 0.0708(18) Uani 1 4 d . . .
C16 C 0.3258(6) 0.9610(3) 0.3846(6) 0.0695(18) Uani 1 4 d . . .
C17 C 0.9464(8) 0.6875(4) 0.4525(11) 0.125(3) Uani 1 4 d . . .
C18 C 0.3247(6) 0.4416(2) 0.2295(6) 0.0684(17) Uani 1 4 d . . .
C19 C 0.2689(6) 0.9769(2) 0.2542(7) 0.0664(17) Uani 1 4 d . . .
C20 C 0.2359(6) 0.3468(2) 0.1094(7) 0.082(2) Uani 1 4 d . . .
C21 C 0.1827(8) 1.0418(3) 0.0910(8) 0.109(3) Uani 1 4 d . . .
C22 C 0.2420(6) 0.9391(3) 0.1558(6) 0.0717(18) Uani 1 4 d . . .
C23 C 0.8348(7) 0.6840(3) 0.5188(7) 0.095(2) Uani 1 4 d . . .
C24 C 0.1891(6) 0.4310(2) 0.1862(6) 0.0588(15) Uani 1 4 d . . .
C25 C 0.6992(7) 0.7086(2) 0.3115(7) 0.0713(18) Uani 1 4 d . . .
C26 C 0.9323(10) 0.7008(4) 0.3188(13) 0.123(4) Uani 1 4 d . . .
C27 C 0.2747(8) 1.0648(3) 0.3229(8) 0.118(3) Uani 1 4 d . . .
C28 C 0.0066(7) 0.3739(3) 0.1001(8) 0.115(3) Uani 1 4 d . . .
C29 C 0.1001(6) 0.4714(2) 0.1812(6) 0.0709(18) Uani 1 4 d . . .
C30 C 0.8078(9) 0.7113(3) 0.2480(9) 0.097(2) Uani 1 4 d . . .
H6 H 0.49005 0.57209 0.44818 0.0746 Uiso 1 4 calc R . .
H9 H 0.4564 0.49562 0.29568 0.0741 Uiso 1 4 calc R . .
H10 H 0.08315 0.54501 0.2176 0.0881 Uiso 1 4 calc R . .
H11 H 0.50563 0.81864 0.50726 0.0781 Uiso 1 4 calc R . .
H14 H 0.39123 0.90242 0.50101 0.0818 Uiso 1 4 calc R . .
H15 H 0.25044 0.86622 0.11781 0.0850 Uiso 1 4 calc R . .
H16 H 0.34548 0.98472 0.45309 0.0834 Uiso 1 4 calc R . .
H17 H 1.03067 0.68058 0.50006 0.1500 Uiso 1 4 calc R . .
H18 H 0.38719 0.41605 0.23317 0.0821 Uiso 1 4 calc R . .
H20A H 0.19013 0.31567 0.08755 0.0986 Uiso 1 4 calc R . .
H20B H 0.26965 0.35901 0.03139 0.0986 Uiso 1 4 calc R . .
H20C H 0.30843 0.34163 0.18219 0.0986 Uiso 1 4 calc R . .
H21A H 0.17392 1.07764 0.08834 0.1305 Uiso 1 4 calc R . .
H21B H 0.23639 1.03127 0.02574 0.1305 Uiso 1 4 calc R . .
H21C H 0.09618 1.02673 0.0701 0.1305 Uiso 1 4 calc R . .
H22 H 0.20445 0.94784 0.06788 0.0860 Uiso 1 4 calc R . .
H23 H 0.84416 0.67411 0.60893 0.1144 Uiso 1 4 calc R . .
H25 H 0.61541 0.71559 0.26285 0.0855 Uiso 1 4 calc R . .
H26 H 1.00658 0.7027 0.27598 0.1478 Uiso 1 4 calc R . .
H27A H 0.25099 1.09692 0.28263 0.1421 Uiso 1 4 calc R . .
H27B H 0.22511 1.05904 0.39517 0.1421 Uiso 1 4 calc R . .
H27C H 0.36817 1.06431 0.35801 0.1421 Uiso 1 4 calc R . .
H28A H -0.00721 0.33895 0.07924 0.1384 Uiso 1 4 calc R . .
H28B H -0.04494 0.38338 0.16819 0.1384 Uiso 1 4 calc R . .
H28C H -0.02077 0.39342 0.01988 0.1384 Uiso 1 4 calc R . .
H29 H 0.00987 0.46599 0.15135 0.0851 Uiso 1 4 calc R . .
H30 H 0.79781 0.72019 0.15713 0.1167 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 1.959(6) yes . .
As1 C2 1.963(6) yes . .
As1 C3 1.973(6) yes . .
S1 C5 1.738(6) yes . .
S1 C7 1.754(6) yes . .
S2 C4 1.714(6) yes . .
S2 C12 1.752(6) yes . .
N1 C20 1.429(9) yes . .
N1 C24 1.394(8) yes . .
N1 C28 1.442(8) yes . .
N2 C19 1.374(9) yes . .
N2 C21 1.429(9) yes . .
N2 C27 1.426(9) yes . .
C1 C5 1.387(8) yes . .
C1 C6 1.401(9) yes . .
C2 C4 1.385(8) yes . .
C2 C11 1.426(9) yes . .
C3 C23 1.380(9) yes . .
C3 C25 1.383(9) yes . .
C4 C5 1.437(9) yes . .
C6 C7 1.372(7) yes . .
C7 C8 1.472(8) yes . .
C8 C9 1.375(8) yes . .
C8 C10 1.396(8) yes . .
C9 C18 1.386(9) yes . .
C10 C29 1.388(9) yes . .
C11 C12 1.370(8) yes . .
C12 C13 1.462(8) yes . .
C13 C14 1.390(9) yes . .
C13 C15 1.401(8) yes . .
C14 C16 1.377(9) yes . .
C15 C22 1.365(9) yes . .
C16 C19 1.405(9) yes . .
C17 C23 1.410(13) yes . .
C17 C26 1.370(17) yes . .
C18 C24 1.407(8) yes . .
C19 C22 1.405(9) yes . .
C24 C29 1.403(9) yes . .
C25 C30 1.365(12) yes . .
C26 C30 1.376(13) yes . .
C6 H6 0.930 no . .
C9 H9 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C20 H20A 0.960 no . .
C20 H20B 0.960 no . .
C20 H20C 0.960 no . .
C21 H21A 0.960 no . .
C21 H21B 0.960 no . .
C21 H21C 0.960 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C27 H27A 0.960 no . .
C27 H27B 0.960 no . .
C27 H27C 0.960 no . .
C28 H28A 0.960 no . .
C28 H28B 0.960 no . .
C28 H28C 0.960 no . .
C29 H29 0.930 no . .
C30 H30 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 C2 85.8(2) yes . . .
C1 As1 C3 98.1(2) yes . . .
C2 As1 C3 98.6(2) yes . . .
C5 S1 C7 92.2(3) yes . . .
C4 S2 C12 92.3(3) yes . . .
C20 N1 C24 120.2(5) yes . . .
C20 N1 C28 115.8(5) yes . . .
C24 N1 C28 119.6(5) yes . . .
C19 N2 C21 121.3(6) yes . . .
C19 N2 C27 121.4(6) yes . . .
C21 N2 C27 117.2(6) yes . . .
As1 C1 C5 109.8(4) yes . . .
As1 C1 C6 136.8(4) yes . . .
C5 C1 C6 113.1(5) yes . . .
As1 C2 C4 111.5(5) yes . . .
As1 C2 C11 136.8(4) yes . . .
C4 C2 C11 111.7(5) yes . . .
As1 C3 C23 118.4(5) yes . . .
As1 C3 C25 121.8(4) yes . . .
C23 C3 C25 119.8(6) yes . . .
S2 C4 C2 111.9(5) yes . . .
S2 C4 C5 133.2(4) yes . . .
C2 C4 C5 114.9(5) yes . . .
S1 C5 C1 110.4(5) yes . . .
S1 C5 C4 131.7(4) yes . . .
C1 C5 C4 117.9(5) yes . . .
C1 C6 C7 114.6(5) yes . . .
S1 C7 C6 109.7(5) yes . . .
S1 C7 C8 120.6(4) yes . . .
C6 C7 C8 129.7(5) yes . . .
C7 C8 C9 121.6(5) yes . . .
C7 C8 C10 121.5(5) yes . . .
C9 C8 C10 116.8(6) yes . . .
C8 C9 C18 122.7(5) yes . . .
C8 C10 C29 121.9(6) yes . . .
C2 C11 C12 114.2(5) yes . . .
S2 C12 C11 109.9(4) yes . . .
S2 C12 C13 120.0(4) yes . . .
C11 C12 C13 130.1(5) yes . . .
C12 C13 C14 122.0(5) yes . . .
C12 C13 C15 122.1(6) yes . . .
C14 C13 C15 115.9(6) yes . . .
C13 C14 C16 122.2(6) yes . . .
C13 C15 C22 122.6(6) yes . . .
C14 C16 C19 121.6(6) yes . . .
C23 C17 C26 120.9(8) yes . . .
C9 C18 C24 120.7(5) yes . . .
N2 C19 C16 122.2(6) yes . . .
N2 C19 C22 121.7(6) yes . . .
C16 C19 C22 116.1(6) yes . . .
C15 C22 C19 121.5(6) yes . . .
C3 C23 C17 118.3(7) yes . . .
N1 C24 C18 121.4(5) yes . . .
N1 C24 C29 121.7(5) yes . . .
C18 C24 C29 116.9(5) yes . . .
C3 C25 C30 121.3(6) yes . . .
C17 C26 C30 119.8(10) yes . . .
C10 C29 C24 121.0(5) yes . . .
C25 C30 C26 119.8(9) yes . . .
C1 C6 H6 122.698 no . . .
C7 C6 H6 122.682 no . . .
C8 C9 H9 118.647 no . . .
C18 C9 H9 118.649 no . . .
C8 C10 H10 119.044 no . . .
C29 C10 H10 119.049 no . . .
C2 C11 H11 122.916 no . . .
C12 C11 H11 122.911 no . . .
C13 C14 H14 118.897 no . . .
C16 C14 H14 118.877 no . . .
C13 C15 H15 118.699 no . . .
C22 C15 H15 118.707 no . . .
C14 C16 H16 119.188 no . . .
C19 C16 H16 119.187 no . . .
C23 C17 H17 119.549 no . . .
C26 C17 H17 119.544 no . . .
C9 C18 H18 119.646 no . . .
C24 C18 H18 119.662 no . . .
N1 C20 H20A 109.463 no . . .
N1 C20 H20B 109.459 no . . .
N1 C20 H20C 109.464 no . . .
H20A C20 H20B 109.475 no . . .
H20A C20 H20C 109.489 no . . .
H20B C20 H20C 109.476 no . . .
N2 C21 H21A 109.464 no . . .
N2 C21 H21B 109.470 no . . .
N2 C21 H21C 109.484 no . . .
H21A C21 H21B 109.465 no . . .
H21A C21 H21C 109.461 no . . .
H21B C21 H21C 109.483 no . . .
C15 C22 H22 119.231 no . . .
C19 C22 H22 119.241 no . . .
C3 C23 H23 120.849 no . . .
C17 C23 H23 120.847 no . . .
C3 C25 H25 119.343 no . . .
C30 C25 H25 119.344 no . . .
C17 C26 H26 120.092 no . . .
C30 C26 H26 120.091 no . . .
N2 C27 H27A 109.471 no . . .
N2 C27 H27B 109.463 no . . .
N2 C27 H27C 109.473 no . . .
H27A C27 H27B 109.477 no . . .
H27A C27 H27C 109.473 no . . .
H27B C27 H27C 109.470 no . . .
N1 C28 H28A 109.476 no . . .
N1 C28 H28B 109.468 no . . .
N1 C28 H28C 109.470 no . . .
H28A C28 H28B 109.472 no . . .
H28A C28 H28C 109.471 no . . .
H28B C28 H28C 109.470 no . . .
C10 C29 H29 119.529 no . . .
C24 C29 H29 119.511 no . . .
C25 C30 H30 120.079 no . . .
C26 C30 H30 120.076 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 C2 C4 1.9(4) no . . . .
C1 As1 C2 C11 -176.3(6) no . . . .
C2 As1 C1 C5 -3.7(4) no . . . .
C2 As1 C1 C6 -175.6(6) no . . . .
C1 As1 C3 C23 -125.2(4) no . . . .
C1 As1 C3 C25 54.1(4) no . . . .
C3 As1 C1 C5 -101.8(4) no . . . .
C3 As1 C1 C6 86.2(6) no . . . .
C2 As1 C3 C23 147.9(4) no . . . .
C2 As1 C3 C25 -32.9(4) no . . . .
C3 As1 C2 C4 99.5(4) no . . . .
C3 As1 C2 C11 -78.7(6) no . . . .
C5 S1 C7 C6 -0.4(4) no . . . .
C5 S1 C7 C8 179.0(4) no . . . .
C7 S1 C5 C1 0.2(4) no . . . .
C7 S1 C5 C4 -178.5(5) no . . . .
C4 S2 C12 C11 -1.7(4) no . . . .
C4 S2 C12 C13 178.5(4) no . . . .
C12 S2 C4 C2 0.9(4) no . . . .
C12 S2 C4 C5 -177.6(6) no . . . .
C20 N1 C24 C18 -21.9(8) no . . . .
C20 N1 C24 C29 157.8(5) no . . . .
C28 N1 C24 C18 -177.3(5) no . . . .
C28 N1 C24 C29 2.4(9) no . . . .
C21 N2 C19 C16 -178.0(6) no . . . .
C21 N2 C19 C22 4.1(10) no . . . .
C27 N2 C19 C16 -0.8(10) no . . . .
C27 N2 C19 C22 -178.6(6) no . . . .
As1 C1 C5 S1 -174.0(3) no . . . .
As1 C1 C5 C4 4.9(6) no . . . .
As1 C1 C6 C7 171.4(4) no . . . .
C5 C1 C6 C7 -0.4(8) no . . . .
C6 C1 C5 S1 0.1(7) no . . . .
C6 C1 C5 C4 178.9(5) no . . . .
As1 C2 C4 S2 -178.6(3) no . . . .
As1 C2 C4 C5 0.2(6) no . . . .
As1 C2 C11 C12 176.7(4) no . . . .
C4 C2 C11 C12 -1.5(7) no . . . .
C11 C2 C4 S2 0.1(7) no . . . .
C11 C2 C4 C5 179.0(5) no . . . .
As1 C3 C23 C17 -178.5(4) no . . . .
As1 C3 C25 C30 179.1(3) no . . . .
C23 C3 C25 C30 -1.6(9) no . . . .
C25 C3 C23 C17 2.3(9) no . . . .
S2 C4 C5 S1 -6.4(10) no . . . .
S2 C4 C5 C1 175.0(4) no . . . .
C2 C4 C5 S1 175.0(5) no . . . .
C2 C4 C5 C1 -3.5(8) no . . . .
C1 C6 C7 S1 0.5(7) no . . . .
C1 C6 C7 C8 -178.8(5) no . . . .
S1 C7 C8 C9 150.8(4) no . . . .
S1 C7 C8 C10 -31.0(7) no . . . .
C6 C7 C8 C9 -30.0(9) no . . . .
C6 C7 C8 C10 148.2(6) no . . . .
C7 C8 C9 C18 179.0(5) no . . . .
C7 C8 C10 C29 -179.4(5) no . . . .
C9 C8 C10 C29 -1.2(8) no . . . .
C10 C8 C9 C18 0.7(8) no . . . .
C8 C9 C18 C24 -0.6(9) no . . . .
C8 C10 C29 C24 1.5(9) no . . . .
C2 C11 C12 S2 2.1(7) no . . . .
C2 C11 C12 C13 -178.1(5) no . . . .
S2 C12 C13 C14 152.9(4) no . . . .
S2 C12 C13 C15 -27.2(8) no . . . .
C11 C12 C13 C14 -26.9(10) no . . . .
C11 C12 C13 C15 153.0(6) no . . . .
C12 C13 C14 C16 -179.7(5) no . . . .
C12 C13 C15 C22 179.7(5) no . . . .
C14 C13 C15 C22 -0.4(9) no . . . .
C15 C13 C14 C16 0.4(8) no . . . .
C13 C14 C16 C19 -0.2(9) no . . . .
C13 C15 C22 C19 0.1(10) no . . . .
C14 C16 C19 N2 -178.1(5) no . . . .
C14 C16 C19 C22 -0.1(9) no . . . .
C23 C17 C26 C30 0.4(14) no . . . .
C26 C17 C23 C3 -1.7(12) no . . . .
C9 C18 C24 N1 -179.5(5) no . . . .
C9 C18 C24 C29 0.8(8) no . . . .
N2 C19 C22 C15 178.1(6) no . . . .
C16 C19 C22 C15 0.1(9) no . . . .
N1 C24 C29 C10 179.0(5) no . . . .
C18 C24 C29 C10 -1.3(9) no . . . .
C3 C25 C30 C26 0.3(9) no . . . .
C17 C26 C30 C25 0.3(12) 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 C10 3.194(7) no . .
S2 C15 3.165(7) no . .
C1 C25 3.368(9) no . .
C2 C25 3.208(9) no . .
C3 C26 2.768(13) no . .
C6 C9 3.125(8) no . .
C8 C24 2.847(8) no . .
C9 C29 2.750(8) no . .
C10 C18 2.755(9) no . .
C11 C14 3.126(9) no . .
C13 C19 2.855(9) no . .
C14 C22 2.746(8) no . .
C15 C16 2.739(9) no . .
C16 C27 2.866(10) no . .
C17 C25 2.737(11) no . .
C18 C20 2.884(9) no . .
C21 C22 2.856(10) no . .
C23 C30 2.778(11) no . .
C28 C29 2.842(10) no . .
C6 C15 3.563(9) no . 4_565
C6 C22 3.576(9) no . 4_565
C11 C20 3.576(9) no . 2_655
C15 C6 3.563(9) no . 4_564
C20 C11 3.576(9) no . 2_645
C22 C6 3.576(9) no . 4_564
As1 H6 3.3810 no . .
As1 H11 3.4093 no . .
As1 H23 2.9496 no . .
As1 H25 3.0061 no . .
S1 H6 3.4645 no . .
S1 H10 2.8390 no . .
S2 H11 3.4648 no . .
S2 H15 2.7975 no . .
N1 H18 2.6215 no . .
N1 H29 2.6196 no . .
N2 H16 2.6142 no . .
N2 H22 2.6064 no . .
C1 H25 3.0909 no . .
C2 H25 2.7850 no . .
C3 H17 3.2347 no . .
C3 H30 3.2320 no . .
C4 H11 3.2003 no . .
C4 H25 2.9361 no . .
C5 H6 3.1984 no . .
C5 H25 3.1148 no . .
C6 H9 2.8691 no . .
C7 H9 2.6300 no . .
C7 H10 2.6548 no . .
C8 H6 2.8365 no . .
C8 H18 3.2501 no . .
C8 H29 3.2643 no . .
C9 H6 2.9933 no . .
C9 H10 3.2022 no . .
C10 H9 3.2030 no . .
C11 H14 2.8709 no . .
C11 H25 3.5064 no . .
C12 H14 2.6486 no . .
C12 H15 2.6582 no . .
C13 H11 2.8372 no . .
C13 H16 3.2504 no . .
C13 H22 3.2547 no . .
C14 H11 2.9884 no . .
C14 H15 3.2092 no . .
C15 H14 3.2119 no . .
C16 H22 3.2304 no . .
C16 H27B 2.8164 no . .
C16 H27C 2.8077 no . .
C17 H30 3.2158 no . .
C18 H20B 2.9579 no . .
C18 H20C 2.7104 no . .
C18 H29 3.2403 no . .
C19 H14 3.2569 no . .
C19 H15 3.2466 no . .
C19 H21A 3.2237 no . .
C19 H21B 2.6837 no . .
C19 H21C 2.6838 no . .
C19 H27A 3.2217 no . .
C19 H27B 2.6823 no . .
C19 H27C 2.6825 no . .
C20 H18 2.5889 no . .
C20 H28A 2.4537 no . .
C20 H28B 3.1667 no . .
C20 H28C 2.9015 no . .
C21 H22 2.5303 no . .
C21 H27A 2.4279 no . .
C21 H27B 3.0413 no . .
C21 H27C 3.0716 no . .
C22 H16 3.2301 no . .
C22 H21B 2.7775 no . .
C22 H21C 2.8257 no . .
C23 H25 3.2261 no . .
C23 H26 3.2576 no . .
C24 H9 3.2569 no . .
C24 H10 3.2589 no . .
C24 H20A 3.2328 no . .
C24 H20B 2.6799 no . .
C24 H20C 2.6799 no . .
C24 H28A 3.2377 no . .
C24 H28B 2.6817 no . .
C24 H28C 2.6817 no . .
C25 H23 3.2354 no . .
C25 H26 3.2113 no . .
C26 H23 3.2564 no . .
C26 H25 3.2085 no . .
C27 H16 2.5461 no . .
C27 H21A 2.4294 no . .
C27 H21B 3.0712 no . .
C27 H21C 3.0411 no . .
C28 H20A 2.4490 no . .
C28 H20B 2.8998 no . .
C28 H20C 3.1691 no . .
C28 H29 2.5098 no . .
C29 H18 3.2404 no . .
C29 H28B 2.7651 no . .
C29 H28C 2.7929 no . .
C30 H17 3.2136 no . .
H6 H9 2.5380 no . .
H9 H18 2.2915 no . .
H10 H29 2.2978 no . .
H11 H14 2.5166 no . .
H14 H16 2.2793 no . .
H15 H22 2.2659 no . .
H16 H27A 3.5021 no . .
H16 H27B 2.3534 no . .
H16 H27C 2.3537 no . .
H17 H23 2.3455 no . .
H17 H26 2.2946 no . .
H18 H20A 3.5174 no . .
H18 H20B 2.6541 no . .
H18 H20C 2.1708 no . .
H20A H28A 2.0922 no . .
H20A H28B 3.2057 no . .
H20A H28C 2.9834 no . .
H20B H28A 2.9844 no . .
H20B H28C 3.0811 no . .
H20C H28A 3.2128 no . .
H21A H22 3.4857 no . .
H21A H27A 2.0419 no . .
H21A H27B 3.0723 no . .
H21A H27C 3.0973 no . .
H21B H22 2.2984 no . .
H21B H27A 3.0958 no . .
H21B H27C 3.4924 no . .
H21C H22 2.3777 no . .
H21C H27A 3.0707 no . .
H21C H27B 3.4166 no . .
H25 H30 2.2864 no . .
H26 H30 2.3088 no . .
H28A H29 3.4637 no . .
H28B H29 2.2864 no . .
H28C H29 2.3335 no . .
As1 H20C 3.0350 no . 3_666
As1 H25 3.2998 no . 4_565
As1 H30 3.4542 no . 4_565
S1 H14 3.1323 no . 4_564
S1 H26 3.1020 no . 1_455
S1 H28C 3.1728 no . 3_565
S2 H17 3.3852 no . 4_464
S2 H26 3.2580 no . 1_455
N1 H23 2.8426 no . 3_666
N1 H27B 3.1981 no . 4_564
N2 H9 3.1907 no . 2_655
N2 H10 3.5181 no . 2_555
N2 H29 3.4594 no . 2_555
C1 H15 3.0797 no . 4_565
C2 H25 3.5239 no . 4_565
C3 H20A 3.3887 no . 2_655
C3 H21A 3.3974 no . 2_645
C3 H27A 3.5570 no . 2_645
C3 H30 3.1065 no . 4_565
C4 H26 3.5357 no . 1_455
C5 H15 3.3564 no . 4_565
C5 H26 3.5260 no . 1_455
C6 H15 3.2569 no . 4_565
C6 H22 3.2858 no . 4_565
C7 H14 3.2516 no . 4_564
C7 H22 3.1769 no . 4_565
C8 H14 3.5250 no . 4_564
C8 H16 3.2990 no . 4_564
C8 H21B 3.1853 no . 4_565
C8 H22 3.3252 no . 4_565
C9 H6 3.4156 no . 3_666
C9 H16 3.1865 no . 4_564
C9 H21B 3.1484 no . 4_565
C10 H21B 3.3354 no . 4_565
C10 H21C 3.4872 no . 2_545
C10 H22 3.5487 no . 4_565
C10 H28C 3.4377 no . 3_565
C11 H20B 3.2536 no . 2_655
C11 H20C 3.1682 no . 2_655
C11 H25 3.3832 no . 4_565
C12 H20C 3.5341 no . 2_655
C12 H28B 3.5452 no . 2_555
C13 H18 3.2410 no . 2_655
C13 H28B 2.9034 no . 2_555
C14 H18 3.2288 no . 2_655
C14 H27C 3.4055 no . 3_676
C14 H28B 3.2008 no . 2_555
C14 H28C 3.5881 no . 2_555
C15 H17 3.3860 no . 4_464
C15 H18 3.5251 no . 2_655
C15 H28B 2.9135 no . 2_555
C16 H9 3.2147 no . 2_655
C16 H18 3.5353 no . 2_655
C16 H28B 3.5018 no . 2_555
C16 H29 3.3813 no . 2_555
C17 H15 3.5655 no . 4_665
C17 H21A 3.1758 no . 2_645
C18 H6 3.4826 no . 3_666
C18 H16 3.4288 no . 4_564
C18 H21B 3.3171 no . 4_565
C18 H27B 3.3368 no . 4_564
C19 H9 2.9637 no . 2_655
C19 H28B 3.5508 no . 2_555
C19 H29 3.1483 no . 2_555
C20 H11 3.1401 no . 2_645
C20 H23 3.1120 no . 3_666
C20 H27B 3.2935 no . 4_564
C20 H30 3.1838 no . 3_665
C21 H6 3.5131 no . 2_655
C21 H10 3.5640 no . 2_555
C21 H21C 3.5381 no . 3_575
C22 H6 3.5363 no . 4_564
C22 H9 3.3846 no . 2_655
C22 H28B 3.2407 no . 2_555
C22 H29 3.5267 no . 2_555
C23 H21A 3.0298 no . 2_645
C23 H30 2.9603 no . 4_565
C24 H21B 3.5033 no . 4_565
C24 H23 3.5240 no . 3_666
C24 H27B 3.0079 no . 4_564
C25 H11 3.4264 no . 4_564
C25 H20A 3.1750 no . 2_655
C25 H20C 3.5506 no . 2_655
C25 H27A 3.1903 no . 2_645
C26 H20A 3.4944 no . 2_655
C26 H27A 3.4019 no . 2_645
C27 H20B 2.9197 no . 4_565
C28 H23 3.3166 no . 3_666
C29 H21B 3.5043 no . 4_565
C29 H27B 3.4161 no . 4_564
C30 H20A 3.2338 no . 2_655
C30 H20A 3.4400 no . 3_665
C30 H20B 3.3539 no . 3_665
C30 H23 3.4049 no . 4_564
C30 H27A 3.1146 no . 2_645
H6 C9 3.4156 no . 3_666
H6 C18 3.4826 no . 3_666
H6 C21 3.5131 no . 2_645
H6 C22 3.5363 no . 4_565
H6 H9 3.1121 no . 3_666
H6 H15 3.5917 no . 4_565
H6 H18 3.2477 no . 3_666
H6 H21A 3.5036 no . 2_645
H6 H21B 2.9629 no . 2_645
H6 H22 3.3639 no . 4_565
H9 N2 3.1907 no . 2_645
H9 C16 3.2147 no . 2_645
H9 C19 2.9637 no . 2_645
H9 C22 3.3846 no . 2_645
H9 H6 3.1121 no . 3_666
H9 H16 3.4642 no . 2_645
H9 H16 3.4728 no . 4_564
H9 H21B 3.4741 no . 2_645
H9 H21B 3.5392 no . 4_565
H9 H27C 3.1329 no . 2_645
H10 N2 3.5181 no . 2_545
H10 C21 3.5640 no . 2_545
H10 H21C 3.0593 no . 2_545
H10 H22 3.5295 no . 4_565
H10 H27B 3.1806 no . 2_545
H10 H28C 2.8751 no . 3_565
H11 C20 3.1401 no . 2_655
H11 C25 3.4264 no . 4_565
H11 H20A 3.3863 no . 2_655
H11 H20B 2.6146 no . 2_655
H11 H20C 2.9551 no . 2_655
H11 H25 2.7756 no . 4_565
H11 H27C 3.5579 no . 3_676
H11 H30 3.2750 no . 4_565
H14 S1 3.1323 no . 4_565
H14 C7 3.2516 no . 4_565
H14 C8 3.5250 no . 4_565
H14 H18 3.5284 no . 2_655
H14 H27C 2.7674 no . 3_676
H15 C1 3.0797 no . 4_564
H15 C5 3.3564 no . 4_564
H15 C6 3.2569 no . 4_564
H15 C17 3.5655 no . 4_464
H15 H6 3.5917 no . 4_564
H15 H17 2.6644 no . 4_464
H15 H28B 3.2626 no . 2_555
H16 C8 3.2990 no . 4_565
H16 C9 3.1865 no . 4_565
H16 C18 3.4288 no . 4_565
H16 H9 3.4642 no . 2_655
H16 H9 3.4728 no . 4_565
H16 H16 3.2388 no . 3_676
H16 H27C 3.4637 no . 3_676
H17 S2 3.3852 no . 4_665
H17 C15 3.3860 no . 4_665
H17 H15 2.6644 no . 4_665
H17 H21A 3.4736 no . 2_645
H18 C13 3.2410 no . 2_645
H18 C14 3.2288 no . 2_645
H18 C15 3.5251 no . 2_645
H18 C16 3.5353 no . 2_645
H18 H6 3.2477 no . 3_666
H18 H14 3.5284 no . 2_645
H18 H27B 3.5784 no . 4_564
H20A C3 3.3887 no . 2_645
H20A C25 3.1750 no . 2_645
H20A C26 3.4944 no . 2_645
H20A C30 3.2338 no . 2_645
H20A C30 3.4400 no . 3_665
H20A H11 3.3863 no . 2_645
H20A H23 3.1277 no . 3_666
H20A H25 3.5112 no . 2_645
H20A H30 3.5971 no . 2_645
H20A H30 2.6520 no . 3_665
H20B C11 3.2536 no . 2_645
H20B C27 2.9197 no . 4_564
H20B C30 3.3539 no . 3_665
H20B H11 2.6146 no . 2_645
H20B H27A 2.7333 no . 4_564
H20B H27B 2.5778 no . 4_564
H20B H27C 2.9621 no . 4_564
H20B H30 2.8422 no . 3_665
H20C As1 3.0350 no . 3_666
H20C C11 3.1682 no . 2_645
H20C C12 3.5341 no . 2_645
H20C C25 3.5506 no . 2_645
H20C H11 2.9551 no . 2_645
H20C H23 2.8331 no . 3_666
H20C H25 3.4744 no . 2_645
H21A C3 3.3974 no . 2_655
H21A C17 3.1758 no . 2_655
H21A C23 3.0298 no . 2_655
H21A H6 3.5036 no . 2_655
H21A H17 3.4736 no . 2_655
H21A H23 3.2314 no . 2_655
H21B C8 3.1853 no . 4_564
H21B C9 3.1484 no . 4_564
H21B C10 3.3354 no . 4_564
H21B C18 3.3171 no . 4_564
H21B C24 3.5033 no . 4_564
H21B C29 3.5043 no . 4_564
H21B H6 2.9629 no . 2_655
H21B H9 3.4741 no . 2_655
H21B H9 3.5392 no . 4_564
H21C C10 3.4872 no . 2_555
H21C C21 3.5381 no . 3_575
H21C H10 3.0593 no . 2_555
H21C H21C 2.6358 no . 3_575
H21C H22 3.2195 no . 3_575
H21C H29 3.5435 no . 2_555
H22 C6 3.2858 no . 4_564
H22 C7 3.1769 no . 4_564
H22 C8 3.3252 no . 4_564
H22 C10 3.5487 no . 4_564
H22 H6 3.3639 no . 4_564
H22 H10 3.5295 no . 4_564
H22 H21C 3.2195 no . 3_575
H23 N1 2.8426 no . 3_666
H23 C20 3.1120 no . 3_666
H23 C24 3.5240 no . 3_666
H23 C28 3.3166 no . 3_666
H23 C30 3.4049 no . 4_565
H23 H20A 3.1277 no . 3_666
H23 H20C 2.8331 no . 3_666
H23 H21A 3.2314 no . 2_645
H23 H28A 3.3079 no . 3_666
H23 H28B 3.1669 no . 3_666
H23 H30 2.9123 no . 4_565
H25 As1 3.2998 no . 4_564
H25 C2 3.5239 no . 4_564
H25 C11 3.3832 no . 4_564
H25 H11 2.7756 no . 4_564
H25 H20A 3.5112 no . 2_655
H25 H20C 3.4744 no . 2_655
H25 H27A 3.5047 no . 2_645
H26 S1 3.1020 no . 1_655
H26 S2 3.2580 no . 1_655
H26 C4 3.5357 no . 1_655
H26 C5 3.5260 no . 1_655
H27A C3 3.5570 no . 2_655
H27A C25 3.1903 no . 2_655
H27A C26 3.4019 no . 2_655
H27A C30 3.1146 no . 2_655
H27A H20B 2.7333 no . 4_565
H27A H25 3.5047 no . 2_655
H27A H30 3.3946 no . 2_655
H27B N1 3.1981 no . 4_565
H27B C18 3.3368 no . 4_565
H27B C20 3.2935 no . 4_565
H27B C24 3.0079 no . 4_565
H27B C29 3.4161 no . 4_565
H27B H10 3.1806 no . 2_555
H27B H18 3.5784 no . 4_565
H27B H20B 2.5778 no . 4_565
H27B H28C 3.2339 no . 4_565
H27B H29 3.4268 no . 2_555
H27C C14 3.4055 no . 3_676
H27C H9 3.1329 no . 2_655
H27C H11 3.5579 no . 3_676
H27C H14 2.7674 no . 3_676
H27C H16 3.4637 no . 3_676
H27C H20B 2.9621 no . 4_565
H28A H23 3.3079 no . 3_666
H28B C12 3.5452 no . 2_545
H28B C13 2.9034 no . 2_545
H28B C14 3.2008 no . 2_545
H28B C15 2.9135 no . 2_545
H28B C16 3.5018 no . 2_545
H28B C19 3.5508 no . 2_545
H28B C22 3.2407 no . 2_545
H28B H15 3.2626 no . 2_545
H28B H23 3.1669 no . 3_666
H28C S1 3.1728 no . 3_565
H28C C10 3.4377 no . 3_565
H28C C14 3.5881 no . 2_545
H28C H10 2.8751 no . 3_565
H28C H27B 3.2339 no . 4_564
H29 N2 3.4594 no . 2_545
H29 C16 3.3813 no . 2_545
H29 C19 3.1483 no . 2_545
H29 C22 3.5267 no . 2_545
H29 H21C 3.5435 no . 2_545
H29 H27B 3.4268 no . 2_545
H29 H29 3.5107 no . 3_565
H30 As1 3.4542 no . 4_564
H30 C3 3.1065 no . 4_564
H30 C20 3.1838 no . 3_665
H30 C23 2.9603 no . 4_564
H30 H11 3.2750 no . 4_564
H30 H20A 3.5971 no . 2_655
H30 H20A 2.6520 no . 3_665
H30 H20B 2.8422 no . 3_665
H30 H23 2.9123 no . 4_564
H30 H27A 3.3946 no . 2_645

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the 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_7502
_database_code_depnum_ccdc_archive 'CCDC 1546574'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-06-14 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H17 As O S2'
_chemical_formula_moiety         'C26 H17 As O S2'
_chemical_formula_weight         484.46
_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                   9.113(7)
_cell_length_b                   11.080(9)
_cell_length_c                   13.736(10)
_cell_angle_alpha                102.917(7)
_cell_angle_beta                 91.848(10)
_cell_angle_gamma                112.471(6)
_cell_volume                     1238.5(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3020
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492.00
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_T_max  0.856

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

_diffrn_ambient_temperature      296
_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            12841
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         3.027
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_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             5548
_reflns_number_gt                4188
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1387
_refine_ls_wR_factor_gt          0.1214
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5548
_refine_ls_number_parameters     271
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²+0.0000P] 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         0.38
_refine_diff_density_min         -0.50
_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)
;
O O 0.0106 0.0060
;
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 0.43956(4) 0.61685(3) 0.45623(2) 0.03776(13) Uani 1 2 d . . .
S2 S 0.78693(10) 1.02805(8) 0.52188(7) 0.0452(2) Uani 1 2 d . . .
S3 S 0.49232(11) 0.91994(8) 0.29337(7) 0.0480(2) Uani 1 2 d . . .
O4 O 0.4434(3) 0.4707(2) 0.39850(17) 0.0465(5) Uani 1 2 d . . .
C5 C 0.6276(4) 0.7796(3) 0.5162(2) 0.0392(7) Uani 1 2 d . . .
C6 C 0.5143(4) 0.8370(3) 0.3810(3) 0.0416(7) Uani 1 2 d . . .
C7 C 0.2972(4) 0.6719(3) 0.2682(3) 0.0442(7) Uani 1 2 d . . .
C8 C 1.2395(6) 1.2192(5) 0.8373(4) 0.0780(14) Uani 1 2 d . . .
C9 C 0.2828(4) 0.6074(3) 0.5461(2) 0.0386(6) Uani 1 2 d . . .
C10 C 0.4004(4) 0.7062(3) 0.3579(3) 0.0408(7) Uani 1 2 d . . .
C11 C 0.7472(4) 0.8291(3) 0.6010(3) 0.0420(7) Uani 1 2 d . . .
C12 C 0.2516(4) 0.7822(4) 0.1303(3) 0.0497(8) Uani 1 2 d . . .
C13 C 0.6327(4) 0.8767(3) 0.4668(3) 0.0400(7) Uani 1 2 d . . .
C14 C 0.3310(4) 0.7786(3) 0.2242(3) 0.0446(7) Uani 1 2 d . . .
C15 C 0.2689(5) 0.7260(3) 0.5936(3) 0.0533(9) Uani 1 2 d . . .
C16 C 0.9806(4) 1.0508(3) 0.6910(3) 0.0452(7) Uani 1 2 d . . .
C18 C 0.1814(4) 0.4864(3) 0.5633(3) 0.0465(8) Uani 1 2 d . . .
C19 C 0.8440(4) 0.9635(3) 0.6135(2) 0.0414(7) Uani 1 2 d . . .
C20 C 0.0996(6) 0.6865(5) 0.0894(3) 0.0693(11) Uani 1 2 d . . .
C21 C 1.0916(5) 1.1727(4) 0.6777(3) 0.0565(9) Uani 1 2 d . . .
C22 C 1.0027(5) 1.0155(4) 0.7800(3) 0.0595(9) Uani 1 2 d . . .
C23 C 0.1536(5) 0.7232(4) 0.6578(3) 0.0672(11) Uani 1 2 d . . .
C24 C 0.0685(5) 0.4852(4) 0.6280(3) 0.0595(10) Uani 1 2 d . . .
C25 C 1.1308(6) 1.0995(5) 0.8518(4) 0.0768(13) Uani 1 2 d . . .
C26 C 1.2197(5) 1.2560(5) 0.7507(4) 0.0701(11) Uani 1 2 d . . .
C27 C 0.0543(5) 0.6031(4) 0.6734(3) 0.0612(10) Uani 1 2 d . . .
C28 C 0.3243(6) 0.8809(6) 0.0809(4) 0.0790(14) Uani 1 2 d . . .
C29 C 0.0255(7) 0.6892(5) -0.0006(4) 0.0824(14) Uani 1 2 d . . .
C30 C 0.1001(8) 0.7862(6) -0.0481(4) 0.0850(15) Uani 1 2 d . . .
C31 C 0.2477(7) 0.8833(7) -0.0074(4) 0.0933(17) Uani 1 2 d . . .
H7 H 0.21565 0.58704 0.24159 0.0530 Uiso 1 2 calc R . .
H8 H 1.32611 1.27484 0.88629 0.0936 Uiso 1 2 calc R . .
H11 H 0.75861 0.77706 0.64295 0.0504 Uiso 1 2 calc R . .
H15 H 0.33686 0.80762 0.58242 0.0639 Uiso 1 2 calc R . .
H18 H 0.18931 0.40622 0.53125 0.0558 Uiso 1 2 calc R . .
H20 H 0.04633 0.62015 0.12198 0.0831 Uiso 1 2 calc R . .
H21 H 1.07897 1.19791 0.61878 0.0678 Uiso 1 2 calc R . .
H22 H 0.93064 0.93503 0.79075 0.0714 Uiso 1 2 calc R . .
H23 H 0.14426 0.80277 0.68987 0.0806 Uiso 1 2 calc R . .
H24 H 0.00189 0.40428 0.64089 0.0713 Uiso 1 2 calc R . .
H25 H 1.14453 1.07536 0.91103 0.0922 Uiso 1 2 calc R . .
H26 H 1.29227 1.337 0.7411 0.0841 Uiso 1 2 calc R . .
H27 H -0.0242 0.60095 0.71541 0.0735 Uiso 1 2 calc R . .
H28 H 0.42597 0.94673 0.10707 0.0948 Uiso 1 2 calc R . .
H29 H -0.07591 0.62358 -0.02798 0.0988 Uiso 1 2 calc R . .
H30 H 0.05081 0.78662 -0.10831 0.1020 Uiso 1 2 calc R . .
H31 H 0.2976 0.95178 -0.03894 0.1120 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_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 O4 1.651(3) yes . .
As1 C5 1.936(3) yes . .
As1 C9 1.906(4) yes . .
As1 C10 1.940(4) yes . .
S2 C13 1.709(3) yes . .
S2 C19 1.735(4) yes . .
S3 C6 1.718(4) yes . .
S3 C14 1.732(3) yes . .
C5 C11 1.422(5) yes . .
C5 C13 1.382(5) yes . .
C6 C10 1.379(4) yes . .
C6 C13 1.439(5) yes . .
C7 C10 1.411(5) yes . .
C7 C14 1.383(6) yes . .
C8 C25 1.382(7) yes . .
C8 C26 1.368(8) yes . .
C9 C15 1.384(5) yes . .
C9 C18 1.384(5) yes . .
C11 C19 1.377(4) yes . .
C12 C14 1.474(6) yes . .
C12 C20 1.385(5) yes . .
C12 C28 1.379(7) yes . .
C15 C23 1.390(6) yes . .
C16 C19 1.467(4) yes . .
C16 C21 1.400(5) yes . .
C16 C22 1.395(6) yes . .
C18 C24 1.380(6) yes . .
C20 C29 1.402(8) yes . .
C21 C26 1.382(5) yes . .
C22 C25 1.373(6) yes . .
C23 C27 1.362(6) yes . .
C24 C27 1.372(7) yes . .
C28 C31 1.391(9) yes . .
C29 C30 1.351(8) yes . .
C30 C31 1.363(8) yes . .
C7 H7 0.930 no . .
C8 H8 0.930 no . .
C11 H11 0.930 no . .
C15 H15 0.930 no . .
C18 H18 0.930 no . .
C20 H20 0.930 no . .
C21 H21 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 . .
C27 H27 0.930 no . .
C28 H28 0.930 no . .
C29 H29 0.930 no . .
C30 H30 0.930 no . .
C31 H31 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
O4 As1 C5 124.62(15) yes . . .
O4 As1 C9 115.46(13) yes . . .
O4 As1 C10 110.09(14) yes . . .
C5 As1 C9 106.94(13) yes . . .
C5 As1 C10 88.40(15) yes . . .
C9 As1 C10 107.09(16) yes . . .
C13 S2 C19 92.18(17) yes . . .
C6 S3 C14 92.05(17) yes . . .
As1 C5 C11 137.9(3) yes . . .
As1 C5 C13 108.2(2) yes . . .
C11 C5 C13 113.4(3) yes . . .
S3 C6 C10 111.2(3) yes . . .
S3 C6 C13 131.9(2) yes . . .
C10 C6 C13 116.8(3) yes . . .
C10 C7 C14 112.4(3) yes . . .
C25 C8 C26 120.0(4) yes . . .
As1 C9 C15 118.2(2) yes . . .
As1 C9 C18 122.2(3) yes . . .
C15 C9 C18 119.6(3) yes . . .
As1 C10 C6 108.7(3) yes . . .
As1 C10 C7 137.9(2) yes . . .
C6 C10 C7 113.2(3) yes . . .
C5 C11 C19 111.7(3) yes . . .
C14 C12 C20 120.7(4) yes . . .
C14 C12 C28 121.6(3) yes . . .
C20 C12 C28 117.8(4) yes . . .
S2 C13 C5 111.1(2) yes . . .
S2 C13 C6 131.3(3) yes . . .
C5 C13 C6 117.6(2) yes . . .
S3 C14 C7 111.1(3) yes . . .
S3 C14 C12 120.4(3) yes . . .
C7 C14 C12 128.6(3) yes . . .
C9 C15 C23 120.1(3) yes . . .
C19 C16 C21 120.6(4) yes . . .
C19 C16 C22 121.1(3) yes . . .
C21 C16 C22 118.3(3) yes . . .
C9 C18 C24 119.8(4) yes . . .
S2 C19 C11 111.5(2) yes . . .
S2 C19 C16 120.0(3) yes . . .
C11 C19 C16 128.5(4) yes . . .
C12 C20 C29 120.4(4) yes . . .
C16 C21 C26 120.9(4) yes . . .
C16 C22 C25 120.0(4) yes . . .
C15 C23 C27 119.5(4) yes . . .
C18 C24 C27 120.1(4) yes . . .
C8 C25 C22 120.9(5) yes . . .
C8 C26 C21 119.9(4) yes . . .
C23 C27 C24 120.9(4) yes . . .
C12 C28 C31 121.0(4) yes . . .
C20 C29 C30 120.6(4) yes . . .
C29 C30 C31 119.8(6) yes . . .
C28 C31 C30 120.4(6) yes . . .
C10 C7 H7 123.787 no . . .
C14 C7 H7 123.766 no . . .
C25 C8 H8 120.002 no . . .
C26 C8 H8 120.001 no . . .
C5 C11 H11 124.143 no . . .
C19 C11 H11 124.142 no . . .
C9 C15 H15 119.954 no . . .
C23 C15 H15 119.944 no . . .
C9 C18 H18 120.109 no . . .
C24 C18 H18 120.104 no . . .
C12 C20 H20 119.777 no . . .
C29 C20 H20 119.778 no . . .
C16 C21 H21 119.552 no . . .
C26 C21 H21 119.542 no . . .
C16 C22 H22 119.979 no . . .
C25 C22 H22 119.977 no . . .
C15 C23 H23 120.237 no . . .
C27 C23 H23 120.236 no . . .
C18 C24 H24 119.948 no . . .
C27 C24 H24 119.954 no . . .
C8 C25 H25 119.546 no . . .
C22 C25 H25 119.546 no . . .
C8 C26 H26 120.069 no . . .
C21 C26 H26 120.071 no . . .
C23 C27 H27 119.547 no . . .
C24 C27 H27 119.552 no . . .
C12 C28 H28 119.511 no . . .
C31 C28 H28 119.528 no . . .
C20 C29 H29 119.721 no . . .
C30 C29 H29 119.721 no . . .
C29 C30 H30 120.119 no . . .
C31 C30 H30 120.120 no . . .
C28 C31 H31 119.782 no . . .
C30 C31 H31 119.778 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
O4 As1 C5 C11 -70.7(4) no . . . .
O4 As1 C5 C13 118.0(2) no . . . .
O4 As1 C9 C15 -177.26(19) no . . . .
O4 As1 C9 C18 1.2(3) no . . . .
O4 As1 C10 C6 -129.6(2) no . . . .
O4 As1 C10 C7 44.9(4) no . . . .
C5 As1 C9 C15 39.3(3) no . . . .
C5 As1 C9 C18 -142.1(2) no . . . .
C9 As1 C5 C11 68.4(4) no . . . .
C9 As1 C5 C13 -102.8(2) no . . . .
C5 As1 C10 C6 -3.1(2) no . . . .
C5 As1 C10 C7 171.4(4) no . . . .
C10 As1 C5 C11 175.8(4) no . . . .
C10 As1 C5 C13 4.5(2) no . . . .
C9 As1 C10 C6 104.2(2) no . . . .
C9 As1 C10 C7 -81.4(4) no . . . .
C10 As1 C9 C15 -54.3(2) no . . . .
C10 As1 C9 C18 124.2(2) no . . . .
C13 S2 C19 C11 0.4(2) no . . . .
C13 S2 C19 C16 -179.6(3) no . . . .
C19 S2 C13 C5 -1.1(2) no . . . .
C19 S2 C13 C6 179.4(3) no . . . .
C6 S3 C14 C7 -0.1(3) no . . . .
C6 S3 C14 C12 -178.8(3) no . . . .
C14 S3 C6 C10 -0.7(3) no . . . .
C14 S3 C6 C13 174.9(3) no . . . .
As1 C5 C11 C19 -172.2(3) no . . . .
As1 C5 C13 S2 175.19(17) no . . . .
As1 C5 C13 C6 -5.2(4) no . . . .
C11 C5 C13 S2 1.6(4) no . . . .
C11 C5 C13 C6 -178.8(3) no . . . .
C13 C5 C11 C19 -1.3(4) no . . . .
S3 C6 C10 As1 177.25(18) no . . . .
S3 C6 C10 C7 1.3(4) no . . . .
S3 C6 C13 S2 7.1(6) no . . . .
S3 C6 C13 C5 -172.4(3) no . . . .
C10 C6 C13 S2 -177.5(3) no . . . .
C10 C6 C13 C5 3.0(5) no . . . .
C13 C6 C10 As1 0.9(4) no . . . .
C13 C6 C10 C7 -175.0(3) no . . . .
C10 C7 C14 S3 0.9(4) no . . . .
C10 C7 C14 C12 179.4(3) no . . . .
C14 C7 C10 As1 -175.7(3) no . . . .
C14 C7 C10 C6 -1.4(5) no . . . .
C25 C8 C26 C21 -0.5(8) no . . . .
C26 C8 C25 C22 0.5(9) no . . . .
As1 C9 C15 C23 178.4(2) no . . . .
As1 C9 C18 C24 -179.0(2) no . . . .
C15 C9 C18 C24 -0.6(5) no . . . .
C18 C9 C15 C23 -0.1(5) no . . . .
C5 C11 C19 S2 0.4(4) no . . . .
C5 C11 C19 C16 -179.6(3) no . . . .
C14 C12 C20 C29 -179.1(4) no . . . .
C20 C12 C14 S3 -162.2(4) no . . . .
C20 C12 C14 C7 19.4(7) no . . . .
C14 C12 C28 C31 -179.8(4) no . . . .
C28 C12 C14 S3 17.1(6) no . . . .
C28 C12 C14 C7 -161.4(4) no . . . .
C20 C12 C28 C31 -0.5(8) no . . . .
C28 C12 C20 C29 1.7(7) no . . . .
C9 C15 C23 C27 -0.2(6) no . . . .
C19 C16 C21 C26 179.4(3) no . . . .
C21 C16 C19 S2 -17.4(5) no . . . .
C21 C16 C19 C11 162.6(4) no . . . .
C19 C16 C22 C25 -179.5(4) no . . . .
C22 C16 C19 S2 162.1(3) no . . . .
C22 C16 C19 C11 -17.9(6) no . . . .
C21 C16 C22 C25 0.0(6) no . . . .
C22 C16 C21 C26 -0.1(6) no . . . .
C9 C18 C24 C27 1.5(6) no . . . .
C12 C20 C29 C30 -1.0(8) no . . . .
C16 C21 C26 C8 0.4(7) no . . . .
C16 C22 C25 C8 -0.2(8) no . . . .
C15 C23 C27 C24 1.2(7) no . . . .
C18 C24 C27 C23 -1.8(6) no . . . .
C12 C28 C31 C30 -1.4(10) no . . . .
C20 C29 C30 C31 -0.9(10) no . . . .
C29 C30 C31 C28 2.0(11) 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
S2 C21 3.088(4) no . .
S3 C28 3.113(6) no . .
O4 C18 3.368(5) no . .
C5 C15 3.345(6) no . .
C7 C20 3.069(7) no . .
C8 C16 2.782(5) no . .
C9 C27 2.755(6) no . .
C10 C15 3.477(6) no . .
C11 C22 3.069(5) no . .
C12 C30 2.791(8) no . .
C15 C24 2.752(6) no . .
C18 C23 2.764(6) no . .
C20 C31 2.740(9) no . .
C21 C25 2.746(8) no . .
C22 C26 2.771(6) no . .
C28 C29 2.739(6) no . .
As1 As1 3.585(2) no . 2_666
As1 O4 2.753(3) no . 2_666
O4 As1 2.753(3) no . 2_666
O4 O4 2.784(4) no . 2_666
O4 C5 3.100(5) no . 2_666
O4 C9 3.062(5) no . 2_666
O4 C11 3.106(4) no . 2_666
O4 C18 3.275(5) no . 2_666
C5 O4 3.100(5) no . 2_666
C6 C26 3.401(7) no . 2_776
C9 O4 3.062(5) no . 2_666
C9 C24 3.594(6) no . 2_566
C11 O4 3.106(4) no . 2_666
C13 C21 3.382(6) no . 2_776
C13 C26 3.565(6) no . 2_776
C18 O4 3.275(5) no . 2_666
C18 C24 3.566(7) no . 2_566
C18 C27 3.556(6) no . 2_566
C21 C13 3.382(6) no . 2_776
C24 C9 3.594(6) no . 2_566
C24 C18 3.566(7) no . 2_566
C25 C29 3.505(9) no . 2_676
C26 C6 3.401(7) no . 2_776
C26 C13 3.565(6) no . 2_776
C27 C18 3.556(6) no . 2_566
C29 C25 3.505(9) no . 2_676
As1 H7 3.4097 no . .
As1 H11 3.4236 no . .
As1 H15 2.8856 no . .
As1 H18 2.9778 no . .
S2 H11 3.4803 no . .
S2 H21 2.6869 no . .
S3 H7 3.4742 no . .
S3 H28 2.7164 no . .
O4 H18 2.9643 no . .
C5 H15 2.9332 no . .
C6 H7 3.2054 no . .
C6 H15 3.2660 no . .
C7 H20 2.7887 no . .
C8 H21 3.2150 no . .
C8 H22 3.2335 no . .
C9 H23 3.2428 no . .
C9 H24 3.2303 no . .
C10 H15 3.1888 no . .
C11 H22 2.7957 no . .
C12 H7 2.8442 no . .
C12 H29 3.2535 no . .
C12 H31 3.2437 no . .
C13 H11 3.2203 no . .
C13 H15 3.1013 no . .
C14 H20 2.6392 no . .
C14 H28 2.6461 no . .
C15 H18 3.2327 no . .
C15 H27 3.2175 no . .
C16 H11 2.8381 no . .
C16 H25 3.2356 no . .
C16 H26 3.2575 no . .
C18 H15 3.2318 no . .
C18 H27 3.2205 no . .
C19 H21 2.6442 no . .
C19 H22 2.6570 no . .
C20 H7 2.9124 no . .
C20 H28 3.2099 no . .
C20 H30 3.2325 no . .
C21 H8 3.2197 no . .
C21 H22 3.2437 no . .
C22 H8 3.2324 no . .
C22 H11 2.9130 no . .
C22 H21 3.2405 no . .
C23 H24 3.2140 no . .
C24 H23 3.2171 no . .
C25 H26 3.2216 no . .
C26 H25 3.2163 no . .
C27 H15 3.2160 no . .
C27 H18 3.2227 no . .
C28 H20 3.2102 no . .
C28 H30 3.2304 no . .
C29 H31 3.1852 no . .
C30 H20 3.2230 no . .
C30 H28 3.2228 no . .
C31 H29 3.1867 no . .
H7 H20 2.3986 no . .
H8 H25 2.3054 no . .
H8 H26 2.2986 no . .
H11 H22 2.3982 no . .
H15 H23 2.3221 no . .
H18 H24 2.3104 no . .
H20 H29 2.3248 no . .
H21 H26 2.3061 no . .
H22 H25 2.2964 no . .
H23 H27 2.2894 no . .
H24 H27 2.2950 no . .
H28 H31 2.3114 no . .
H29 H30 2.2788 no . .
H30 H31 2.2915 no . .
As1 H18 3.4895 no . 2_666
S2 H15 3.0450 no . 2_676
S2 H21 3.4384 no . 2_776
S3 H15 2.8949 no . 2_676
S3 H23 3.5096 no . 2_676
O4 H11 2.5726 no . 2_666
O4 H18 3.1157 no . 2_666
O4 H26 3.4959 no . 2_776
C5 H18 3.0889 no . 2_666
C5 H21 3.2658 no . 2_776
C6 H15 3.5479 no . 2_676
C6 H26 3.3129 no . 2_776
C7 H24 2.9386 no . 2_566
C7 H27 3.1579 no . 2_566
C8 H29 3.5092 no . 2_676
C9 H24 3.5371 no . 2_566
C10 H24 3.3943 no . 2_566
C10 H26 3.3019 no . 2_776
C11 H18 3.0880 no . 2_666
C11 H21 3.4614 no . 2_776
C13 H21 3.2241 no . 2_776
C13 H26 3.5456 no . 2_776
C16 H23 3.5909 no . 1_655
C18 H21 3.2445 no . 1_445
C18 H26 3.5576 no . 1_445
C19 H21 3.5246 no . 2_776
C20 H29 3.2698 no . 2_565
C21 H18 3.4947 no . 1_665
C21 H24 3.1087 no . 1_665
C22 H23 3.1426 no . 1_655
C22 H30 3.3942 no . 1_656
C23 H18 3.5985 no . 2_566
C23 H30 3.3737 no . 1_556
C24 H7 3.1479 no . 2_566
C24 H21 3.1951 no . 1_445
C24 H26 3.5726 no . 1_445
C25 H23 3.5814 no . 1_655
C25 H30 3.4335 no . 1_656
C25 H31 3.1769 no . 1_656
C26 H20 3.5437 no . 2_676
C26 H24 3.5099 no . 1_665
C27 H7 3.0290 no . 2_566
C27 H18 3.4834 no . 2_566
C27 H30 3.2336 no . 1_556
C28 H31 3.3716 no . 2_675
C29 H20 3.2578 no . 2_565
C29 H25 3.5353 no . 2_676
C30 H25 3.2515 no . 1_454
C30 H25 3.5298 no . 2_676
C30 H27 3.3244 no . 1_554
C31 H25 3.0317 no . 1_454
C31 H28 3.3760 no . 2_675
H7 C24 3.1479 no . 2_566
H7 C27 3.0290 no . 2_566
H7 H24 2.6130 no . 2_566
H7 H27 2.3601 no . 2_566
H7 H29 3.1784 no . 2_565
H8 H29 3.3944 no . 2_676
H11 O4 2.5726 no . 2_666
H11 H18 2.9516 no . 2_666
H11 H23 3.4430 no . 1_655
H11 H27 3.5227 no . 1_655
H15 S2 3.0450 no . 2_676
H15 S3 2.8949 no . 2_676
H15 C6 3.5479 no . 2_676
H18 As1 3.4895 no . 2_666
H18 O4 3.1157 no . 2_666
H18 C5 3.0889 no . 2_666
H18 C11 3.0880 no . 2_666
H18 C21 3.4947 no . 1_445
H18 C23 3.5985 no . 2_566
H18 C27 3.4834 no . 2_566
H18 H11 2.9516 no . 2_666
H18 H21 2.7071 no . 1_445
H18 H26 3.3378 no . 1_445
H20 C26 3.5437 no . 2_676
H20 C29 3.2578 no . 2_565
H20 H24 3.3572 no . 2_566
H20 H29 2.8377 no . 2_565
H21 S2 3.4384 no . 2_776
H21 C5 3.2658 no . 2_776
H21 C11 3.4614 no . 2_776
H21 C13 3.2241 no . 2_776
H21 C18 3.2445 no . 1_665
H21 C19 3.5246 no . 2_776
H21 C24 3.1951 no . 1_665
H21 H18 2.7071 no . 1_665
H21 H24 2.5971 no . 1_665
H22 H23 3.0503 no . 1_655
H22 H30 2.8502 no . 1_656
H23 S3 3.5096 no . 2_676
H23 C16 3.5909 no . 1_455
H23 C22 3.1426 no . 1_455
H23 C25 3.5814 no . 1_455
H23 H11 3.4430 no . 1_455
H23 H22 3.0503 no . 1_455
H23 H30 2.9495 no . 1_556
H24 C7 2.9386 no . 2_566
H24 C9 3.5371 no . 2_566
H24 C10 3.3943 no . 2_566
H24 C21 3.1087 no . 1_445
H24 C26 3.5099 no . 1_445
H24 H7 2.6130 no . 2_566
H24 H20 3.3572 no . 2_566
H24 H21 2.5971 no . 1_445
H24 H26 3.3444 no . 1_445
H25 C29 3.5353 no . 2_676
H25 C30 3.2515 no . 1_656
H25 C30 3.5298 no . 2_676
H25 C31 3.0317 no . 1_656
H25 H30 2.9243 no . 1_656
H25 H31 2.4722 no . 1_656
H26 O4 3.4959 no . 2_776
H26 C6 3.3129 no . 2_776
H26 C10 3.3019 no . 2_776
H26 C13 3.5456 no . 2_776
H26 C18 3.5576 no . 1_665
H26 C24 3.5726 no . 1_665
H26 H18 3.3378 no . 1_665
H26 H24 3.3444 no . 1_665
H27 C7 3.1579 no . 2_566
H27 C30 3.3244 no . 1_556
H27 H7 2.3601 no . 2_566
H27 H11 3.5227 no . 1_455
H27 H29 3.5370 no . 1_556
H27 H30 2.6746 no . 1_556
H28 C31 3.3760 no . 2_675
H28 H28 3.5293 no . 2_675
H28 H31 2.6350 no . 2_675
H29 C8 3.5092 no . 2_676
H29 C20 3.2698 no . 2_565
H29 H7 3.1784 no . 2_565
H29 H8 3.3944 no . 2_676
H29 H20 2.8377 no . 2_565
H29 H27 3.5370 no . 1_554
H30 C22 3.3942 no . 1_454
H30 C23 3.3737 no . 1_554
H30 C25 3.4335 no . 1_454
H30 C27 3.2336 no . 1_554
H30 H22 2.8502 no . 1_454
H30 H23 2.9495 no . 1_554
H30 H25 2.9243 no . 1_454
H30 H27 2.6746 no . 1_554
H31 C25 3.1769 no . 1_454
H31 C28 3.3716 no . 2_675
H31 H25 2.4722 no . 1_454
H31 H28 2.6350 no . 2_675
H31 H31 3.4808 no . 2_675

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

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




loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.000 255 58 ethanol
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_1902
_database_code_depnum_ccdc_archive 'CCDC 1546576'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-06-14 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H15 As F2 S2'
_chemical_formula_moiety         'C26 H15 As F2 S2'
_chemical_formula_weight         504.44
_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                   14.08240(2)
_cell_length_b                   14.34260(18)
_cell_length_c                   17.9855(5)
_cell_angle_alpha                74.420(19)
_cell_angle_beta                 73.737(16)
_cell_angle_gamma                74.178(19)
_cell_volume                     3281.7(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    4210
_cell_measurement_theta_min      4.63
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.033
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1524.00
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.943

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

_diffrn_ambient_temperature      296
_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            34812
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         4.630
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_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             14963
_reflns_number_gt                6627
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1657
_refine_ls_wR_factor_gt          0.1149
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14963
_refine_ls_number_parameters     838
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0497P)²+1.8575P] 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         1.08
_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)
;
F F 0.0171 0.0103
;
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 0.31628(4) 0.73647(4) 0.30712(3) 0.05418(16) Uani 1 2 d . . .
As2 As 0.47064(4) 1.07059(4) 0.33932(3) 0.05522(17) Uani 1 2 d . . .
As3 As 0.83357(4) 0.59662(4) -0.27963(4) 0.06351(19) Uani 1 2 d . . .
S1 S 0.62866(10) 0.64896(11) 0.18264(8) 0.0573(4) Uani 1 2 d . . .
S2 S 0.43388(11) 0.59146(11) 0.10526(8) 0.0579(4) Uani 1 2 d . . .
S3 S 0.58277(10) 0.94589(10) 0.12672(8) 0.0534(3) Uani 1 2 d . . .
S4 S 0.77986(10) 1.00027(11) 0.20301(8) 0.0566(4) Uani 1 2 d . . .
S5 S 0.51855(10) 0.70908(11) -0.17388(9) 0.0635(4) Uani 1 2 d . . .
S6 S 0.70820(11) 0.76962(12) -0.09495(9) 0.0667(4) Uani 1 2 d . . .
F15 F 0.1375(3) 0.6285(3) -0.2794(3) 0.1147(14) Uani 1 2 d . . .
F16 F 1.1697(3) 1.0332(4) 0.3259(3) 0.1233(16) Uani 1 2 d . . .
F17 F 0.2630(3) 0.8310(3) -0.0296(2) 0.1036(13) Uani 1 2 d . . .
F27 F 1.0088(3) 0.8821(3) 0.0803(3) 0.1117(14) Uani 1 2 d . . .
F49 F 1.0094(3) 0.6960(3) 0.3112(3) 0.1159(15) Uani 1 2 d . . .
F60 F 0.1220(4) 0.4933(4) -0.0676(3) 0.1374(18) Uani 1 2 d . . .
C1 C 0.5418(4) 0.7255(4) 0.3045(3) 0.0494(12) Uani 1 2 d . . .
C2 C 0.3252(4) 0.6768(4) 0.2188(3) 0.0516(13) Uani 1 2 d . . .
C3 C 0.6093(4) 0.6123(4) -0.2839(3) 0.0529(13) Uani 1 2 d . . .
C5 C 0.3029(4) 0.6104(4) 0.1222(3) 0.0533(13) Uani 1 2 d . . .
C6 C 0.7354(4) 0.6953(4) 0.2724(3) 0.0510(13) Uani 1 2 d . . .
C7 C 0.4773(4) 1.0200(4) 0.2469(3) 0.0489(12) Uani 1 2 d . . .
C8 C 0.2569(4) 0.6562(4) 0.1846(3) 0.0563(14) Uani 1 2 d . . .
C9 C 0.4250(4) 0.6473(4) 0.1808(3) 0.0477(12) Uani 1 2 d . . .
C10 C 0.4991(4) 0.6676(4) 0.2122(3) 0.0497(13) Uani 1 2 d . . .
C11 C 0.7432(4) 0.7603(4) 0.3148(3) 0.0558(14) Uani 1 2 d . . .
C12 C 0.6176(4) 1.0457(4) 0.3063(3) 0.0533(13) Uani 1 2 d . . .
C13 C 0.4525(4) 0.9585(4) 0.1486(3) 0.0467(12) Uani 1 2 d . . .
C14 C 0.5134(4) 0.6487(4) -0.2444(3) 0.0521(13) Uani 1 2 d . . .
C18 C 0.6507(4) 1.0142(4) 0.2363(3) 0.0481(12) Uani 1 2 d . . .
C19 C 0.5750(4) 0.9974(4) 0.2048(3) 0.0466(12) Uani 1 2 d . . .
C20 C 0.4075(4) 0.9986(4) 0.2148(3) 0.0530(13) Uani 1 2 d . . .
C21 C 0.4147(4) 0.6430(4) -0.2535(3) 0.0528(13) Uani 1 2 d . . .
C22 C 0.8391(4) 0.7503(4) -0.1082(3) 0.0574(14) Uani 1 2 d . . .
C23 C 0.8212(4) 0.6756(4) -0.2032(3) 0.0567(14) Uani 1 2 d . . .
C24 C 0.6488(4) 0.6853(4) -0.1998(3) 0.0540(13) Uani 1 2 d . . .
C25 C 0.4028(4) 0.9264(4) 0.1003(3) 0.0493(13) Uani 1 2 d . . .
C26 C 0.7906(4) 1.0342(4) 0.2854(3) 0.0548(14) Uani 1 2 d . . .
C28 C 0.2567(4) 0.5789(4) 0.0723(3) 0.0586(14) Uani 1 2 d . . .
C29 C 0.8819(4) 0.7861(4) -0.0585(3) 0.0583(14) Uani 1 2 d . . .
C30 C 0.3003(4) 0.9595(4) 0.1040(3) 0.0622(15) Uani 1 2 d . . .
C31 C 0.8878(4) 0.6995(4) -0.1680(3) 0.0611(15) Uani 1 2 d . . .
C32 C 0.2987(4) 0.6171(4) 0.3895(3) 0.0533(13) Uani 1 2 d . . .
C33 C 0.8916(4) 1.0335(4) 0.2955(3) 0.0548(14) Uani 1 2 d . . .
C34 C 0.8362(4) 0.7888(4) 0.0196(4) 0.0663(16) Uani 1 2 d . . .
C35 C 0.8351(5) 0.7597(5) 0.3285(4) 0.0675(16) Uani 1 2 d . . .
C36 C 0.4542(4) 0.9461(4) 0.4162(3) 0.0565(14) Uani 1 2 d . . .
C37 C 0.3672(5) 0.5684(4) 0.4366(4) 0.0671(16) Uani 1 2 d . . .
C38 C 0.8226(4) 0.6295(4) 0.2437(4) 0.0671(16) Uani 1 2 d . . .
C39 C 0.4068(5) 0.5856(4) -0.3006(3) 0.0651(15) Uani 1 2 d . . .
C40 C 0.8779(5) 0.8209(5) 0.0668(4) 0.0741(17) Uani 1 2 d . . .
C41 C 0.7212(4) 0.7091(4) -0.1692(3) 0.0573(14) Uani 1 2 d . . .
C42 C 0.6979(4) 1.0572(4) 0.3340(3) 0.0598(15) Uani 1 2 d . . .
C43 C 0.2517(5) 0.9271(5) 0.0610(4) 0.0738(18) Uani 1 2 d . . .
C44 C 0.9191(5) 0.6954(5) 0.2989(4) 0.0776(19) Uani 1 2 d . . .
C45 C 0.9151(5) 0.6298(5) 0.2574(4) 0.0794(19) Uani 1 2 d . . .
C46 C 0.2285(5) 0.6331(5) -0.2699(5) 0.0784(19) Uani 1 2 d . . .
C47 C 0.5078(7) 0.8035(6) 0.5121(4) 0.091(2) Uani 1 2 d . . .
C48 C 0.9780(4) 0.9716(4) 0.2628(3) 0.0603(15) Uani 1 2 d . . .
C50 C 0.3668(5) 0.9131(5) 0.4270(4) 0.0706(17) Uani 1 2 d . . .
C51 C 0.5255(5) 0.8893(5) 0.4600(4) 0.0691(16) Uani 1 2 d . . .
C52 C 0.3504(6) 0.4868(6) 0.4954(4) 0.090(2) Uani 1 2 d . . .
C53 C 0.9662(5) 0.8517(5) 0.0345(4) 0.0741(18) Uani 1 2 d . . .
C54 C 0.4589(5) 0.8623(4) 0.0493(3) 0.0629(15) Uani 1 2 d . . .
C55 C 0.8381(7) 0.8415(6) -0.4750(4) 0.095(2) Uani 1 2 d . . .
C56 C 0.4108(5) 0.8318(4) 0.0065(3) 0.0711(17) Uani 1 2 d . . .
C57 C 0.9709(5) 0.8222(5) -0.0905(4) 0.0768(18) Uani 1 2 d . . .
C58 C 1.0131(5) 0.8545(5) -0.0433(4) 0.0815(19) Uani 1 2 d . . .
C59 C 0.9021(4) 1.0964(5) 0.3380(4) 0.0749(18) Uani 1 2 d . . .
C61 C 0.2131(5) 0.5802(5) 0.4025(4) 0.0709(17) Uani 1 2 d . . .
C62 C 1.0770(5) 1.0327(6) 0.3163(4) 0.0785(19) Uani 1 2 d . . .
C63 C 0.3496(7) 0.8259(6) 0.4791(4) 0.092(2) Uani 1 2 d . . .
C64 C 0.3142(5) 0.5817(5) -0.3105(4) 0.0738(17) Uani 1 2 d . . .
C65 C 0.1967(6) 0.4957(6) 0.4608(4) 0.090(2) Uani 1 2 d . . .
C66 C 1.0715(4) 0.9712(5) 0.2730(4) 0.0745(18) Uani 1 2 d . . .
C67 C 0.2673(7) 0.4501(6) 0.5065(4) 0.096(2) Uani 1 2 d . . .
C68 C 0.3097(6) 0.8621(5) 0.0130(4) 0.0745(19) Uani 1 2 d . . .
C69 C 0.3242(5) 0.6934(5) -0.2126(5) 0.093(2) Uani 1 2 d . . .
C70 C 0.3091(6) 0.5219(7) 0.0205(5) 0.132(4) Uani 1 2 d . . .
C71 C 0.9955(5) 1.0962(5) 0.3489(4) 0.088(2) Uani 1 2 d . . .
C72 C 0.8051(5) 0.7760(5) -0.4069(4) 0.0825(19) Uani 1 2 d . . .
C73 C 0.1653(7) 0.5205(6) -0.0203(5) 0.089(2) Uani 1 2 d . . .
C74 C 0.8708(4) 0.6922(4) -0.3764(3) 0.0596(15) Uani 1 2 d . . .
C75 C 0.1544(5) 0.6082(6) 0.0762(4) 0.098(2) Uani 1 2 d . . .
C76 C 0.2635(7) 0.4933(8) -0.0263(6) 0.157(4) Uani 1 2 d . . .
C77 C 0.9361(8) 0.8233(7) -0.5157(5) 0.103(3) Uani 1 2 d . . .
C78 C 0.1086(6) 0.5793(6) 0.0284(5) 0.103(2) Uani 1 2 d . . .
C79 C 0.4222(8) 0.7711(6) 0.5208(4) 0.104(3) Uani 1 2 d . . .
C80 C 0.2317(5) 0.6885(6) -0.2211(5) 0.109(3) Uani 1 2 d . . .
C81 C 1.0039(6) 0.7416(8) -0.4888(5) 0.103(3) Uani 1 2 d . . .
C82 C 0.9708(5) 0.6757(5) -0.4192(4) 0.086(2) Uani 1 2 d . . .
C83 C 0.4636(4) 0.7090(4) 0.2782(3) 0.0513(13) Uani 1 2 d . . .
C84 C 0.6367(4) 0.6955(4) 0.2604(3) 0.0483(12) Uani 1 2 d . . .
C85 C 0.6863(4) 0.6339(4) -0.2591(3) 0.0511(13) Uani 1 2 d . . .
H1 H 0.53006 0.75409 0.34778 0.0593 Uiso 1 2 calc R . .
H3 H 0.62247 0.57678 -0.32335 0.0635 Uiso 1 2 calc R . .
H8 H 0.18701 0.67224 0.20275 0.0675 Uiso 1 2 calc R . .
H11 H 0.68558 0.80472 0.33418 0.0670 Uiso 1 2 calc R . .
H20 H 0.3381 1.01022 0.23608 0.0635 Uiso 1 2 calc R . .
H30 H 0.26276 1.00441 0.13581 0.0746 Uiso 1 2 calc R . .
H31 H 0.95793 0.68224 -0.18392 0.0733 Uiso 1 2 calc R . .
H34 H 0.7752 0.76822 0.04131 0.0796 Uiso 1 2 calc R . .
H35 H 0.83952 0.80257 0.35744 0.0810 Uiso 1 2 calc R . .
H37 H 0.42587 0.59128 0.42841 0.0806 Uiso 1 2 calc R . .
H38 H 0.81905 0.58542 0.21549 0.0805 Uiso 1 2 calc R . .
H39 H 0.4655 0.54829 -0.32672 0.0781 Uiso 1 2 calc R . .
H40 H 0.84596 0.82143 0.11951 0.0889 Uiso 1 2 calc R . .
H42 H 0.68821 1.07829 0.38073 0.0718 Uiso 1 2 calc R . .
H43 H 0.1823 0.94869 0.0646 0.0886 Uiso 1 2 calc R . .
H45 H 0.97355 0.58581 0.2386 0.0953 Uiso 1 2 calc R . .
H47 H 0.55499 0.7667 0.54195 0.1090 Uiso 1 2 calc R . .
H48 H 0.97305 0.92942 0.23348 0.0724 Uiso 1 2 calc R . .
H50 H 0.31839 0.95057 0.39852 0.0847 Uiso 1 2 calc R . .
H51 H 0.58499 0.90982 0.45387 0.0829 Uiso 1 2 calc R . .
H52 H 0.39633 0.45662 0.52767 0.1075 Uiso 1 2 calc R . .
H54 H 0.52845 0.84058 0.04443 0.0755 Uiso 1 2 calc R . .
H55 H 0.79303 0.89824 -0.49334 0.1145 Uiso 1 2 calc R . .
H56 H 0.44833 0.78954 -0.0276 0.0853 Uiso 1 2 calc R . .
H57 H 1.00206 0.82449 -0.14373 0.0921 Uiso 1 2 calc R . .
H58 H 1.07265 0.87777 -0.06452 0.0978 Uiso 1 2 calc R . .
H59 H 0.845 1.13968 0.35967 0.0898 Uiso 1 2 calc R . .
H61 H 0.16552 0.61223 0.37196 0.0850 Uiso 1 2 calc R . .
H63 H 0.2903 0.80478 0.48593 0.1103 Uiso 1 2 calc R . .
H64 H 0.31065 0.54439 -0.34431 0.0885 Uiso 1 2 calc R . .
H65 H 0.13943 0.47077 0.46862 0.1083 Uiso 1 2 calc R . .
H66 H 1.1295 0.92962 0.25062 0.0894 Uiso 1 2 calc R . .
H67 H 0.25774 0.39361 0.54536 0.1158 Uiso 1 2 calc R . .
H69 H 0.32647 0.7313 -0.17875 0.1121 Uiso 1 2 calc R . .
H70 H 0.37875 0.50053 0.01557 0.1583 Uiso 1 2 calc R . .
H71 H 1.00209 1.13825 0.37768 0.1055 Uiso 1 2 calc R . .
H72 H 0.73734 0.78824 -0.38072 0.0990 Uiso 1 2 calc R . .
H75 H 0.11437 0.64805 0.11143 0.1175 Uiso 1 2 calc R . .
H76 H 0.30294 0.45443 -0.06241 0.1885 Uiso 1 2 calc R . .
H77 H 0.95723 0.86707 -0.56226 0.1234 Uiso 1 2 calc R . .
H78 H 0.03949 0.60126 0.03082 0.1235 Uiso 1 2 calc R . .
H79 H 0.41256 0.7114 0.55522 0.1248 Uiso 1 2 calc R . .
H80 H 0.17219 0.72291 -0.19356 0.1310 Uiso 1 2 calc R . .
H81 H 1.07111 0.72987 -0.51634 0.1239 Uiso 1 2 calc R . .
H82 H 1.01666 0.61954 -0.40109 0.1037 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 C2 1.958(6) yes . .
As1 C32 1.962(5) yes . .
As1 C83 1.946(5) yes . .
As2 C7 1.954(6) yes . .
As2 C12 1.945(5) yes . .
As2 C36 1.968(5) yes . .
As3 C23 1.948(7) yes . .
As3 C74 1.945(5) yes . .
As3 C85 1.948(5) yes . .
S1 C10 1.718(5) yes . .
S1 C84 1.745(6) yes . .
S2 C5 1.740(6) yes . .
S2 C9 1.714(6) yes . .
S3 C13 1.733(5) yes . .
S3 C19 1.719(6) yes . .
S4 C18 1.721(5) yes . .
S4 C26 1.735(7) yes . .
S5 C14 1.743(7) yes . .
S5 C24 1.721(5) yes . .
S6 C22 1.745(6) yes . .
S6 C41 1.723(7) yes . .
F15 C46 1.359(9) yes . .
F16 C62 1.365(9) yes . .
F17 C68 1.359(11) yes . .
F27 C53 1.357(10) yes . .
F49 C44 1.353(9) yes . .
F60 C73 1.360(12) yes . .
C1 C83 1.409(9) yes . .
C1 C84 1.370(6) yes . .
C2 C8 1.404(10) yes . .
C2 C9 1.384(6) yes . .
C3 C14 1.371(7) yes . .
C3 C85 1.414(9) yes . .
C5 C8 1.366(8) yes . .
C5 C28 1.463(10) yes . .
C6 C11 1.395(9) yes . .
C6 C38 1.392(7) yes . .
C6 C84 1.464(8) yes . .
C7 C19 1.370(6) yes . .
C7 C20 1.405(9) yes . .
C9 C10 1.439(9) yes . .
C10 C83 1.378(8) yes . .
C11 C35 1.381(10) yes . .
C12 C18 1.366(8) yes . .
C12 C42 1.421(9) yes . .
C13 C20 1.377(8) yes . .
C13 C25 1.479(9) yes . .
C14 C21 1.470(9) yes . .
C18 C19 1.439(9) yes . .
C21 C39 1.374(10) yes . .
C21 C69 1.395(8) yes . .
C22 C29 1.464(10) yes . .
C22 C31 1.376(8) yes . .
C23 C31 1.422(10) yes . .
C23 C41 1.377(7) yes . .
C24 C41 1.438(10) yes . .
C24 C85 1.362(8) yes . .
C25 C30 1.379(8) yes . .
C25 C54 1.402(8) yes . .
C26 C33 1.481(9) yes . .
C26 C42 1.363(7) yes . .
C28 C70 1.333(11) yes . .
C28 C75 1.373(9) yes . .
C29 C34 1.378(8) yes . .
C29 C57 1.400(9) yes . .
C30 C43 1.394(11) yes . .
C32 C37 1.382(9) yes . .
C32 C61 1.383(9) yes . .
C33 C48 1.380(7) yes . .
C33 C59 1.389(11) yes . .
C34 C40 1.384(11) yes . .
C35 C44 1.360(8) yes . .
C36 C50 1.381(10) yes . .
C36 C51 1.395(8) yes . .
C37 C52 1.375(9) yes . .
C38 C45 1.393(10) yes . .
C39 C64 1.382(11) yes . .
C40 C53 1.355(10) yes . .
C43 C68 1.380(9) yes . .
C44 C45 1.369(12) yes . .
C46 C64 1.358(9) yes . .
C46 C80 1.350(14) yes . .
C47 C51 1.368(9) yes . .
C47 C79 1.363(16) yes . .
C48 C66 1.377(9) yes . .
C50 C63 1.382(10) yes . .
C52 C67 1.354(14) yes . .
C53 C58 1.365(9) yes . .
C54 C56 1.370(11) yes . .
C55 C72 1.379(9) yes . .
C55 C77 1.360(12) yes . .
C56 C68 1.351(11) yes . .
C57 C58 1.390(12) yes . .
C59 C71 1.382(10) yes . .
C61 C65 1.399(9) yes . .
C62 C66 1.353(12) yes . .
C62 C71 1.353(9) yes . .
C63 C79 1.378(13) yes . .
C65 C67 1.382(12) yes . .
C69 C80 1.376(12) yes . .
C70 C76 1.386(18) yes . .
C72 C74 1.386(8) yes . .
C73 C76 1.312(13) yes . .
C73 C78 1.324(12) yes . .
C74 C82 1.394(8) yes . .
C75 C78 1.405(14) yes . .
C77 C81 1.365(12) yes . .
C81 C82 1.397(10) yes . .
C1 H1 0.930 no . .
C3 H3 0.930 no . .
C8 H8 0.930 no . .
C11 H11 0.930 no . .
C20 H20 0.930 no . .
C30 H30 0.930 no . .
C31 H31 0.930 no . .
C34 H34 0.930 no . .
C35 H35 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 . .
C45 H45 0.930 no . .
C47 H47 0.930 no . .
C48 H48 0.930 no . .
C50 H50 0.930 no . .
C51 H51 0.930 no . .
C52 H52 0.930 no . .
C54 H54 0.930 no . .
C55 H55 0.930 no . .
C56 H56 0.930 no . .
C57 H57 0.930 no . .
C58 H58 0.930 no . .
C59 H59 0.930 no . .
C61 H61 0.930 no . .
C63 H63 0.930 no . .
C64 H64 0.930 no . .
C65 H65 0.930 no . .
C66 H66 0.930 no . .
C67 H67 0.930 no . .
C69 H69 0.930 no . .
C70 H70 0.930 no . .
C71 H71 0.930 no . .
C72 H72 0.930 no . .
C75 H75 0.930 no . .
C76 H76 0.930 no . .
C77 H77 0.930 no . .
C78 H78 0.930 no . .
C79 H79 0.930 no . .
C80 H80 0.930 no . .
C81 H81 0.930 no . .
C82 H82 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
C2 As1 C32 95.5(2) yes . . .
C2 As1 C83 85.9(2) yes . . .
C32 As1 C83 98.6(2) yes . . .
C7 As2 C12 85.2(2) yes . . .
C7 As2 C36 95.3(2) yes . . .
C12 As2 C36 99.9(2) yes . . .
C23 As3 C74 98.6(3) yes . . .
C23 As3 C85 85.4(2) yes . . .
C74 As3 C85 101.3(2) yes . . .
C10 S1 C84 92.2(3) yes . . .
C5 S2 C9 91.9(3) yes . . .
C13 S3 C19 91.4(3) yes . . .
C18 S4 C26 91.8(3) yes . . .
C14 S5 C24 91.7(3) yes . . .
C22 S6 C41 91.9(3) yes . . .
C83 C1 C84 113.9(5) yes . . .
As1 C2 C8 136.5(4) yes . . .
As1 C2 C9 110.9(5) yes . . .
C8 C2 C9 112.5(5) yes . . .
C14 C3 C85 113.6(5) yes . . .
S2 C5 C8 110.6(5) yes . . .
S2 C5 C28 120.4(4) yes . . .
C8 C5 C28 129.0(5) yes . . .
C11 C6 C38 118.6(6) yes . . .
C11 C6 C84 120.1(4) yes . . .
C38 C6 C84 121.3(6) yes . . .
As2 C7 C19 111.4(5) yes . . .
As2 C7 C20 135.8(3) yes . . .
C19 C7 C20 112.8(5) yes . . .
C2 C8 C5 113.6(5) yes . . .
S2 C9 C2 111.3(5) yes . . .
S2 C9 C10 133.3(4) yes . . .
C2 C9 C10 115.4(5) yes . . .
S1 C10 C9 131.7(4) yes . . .
S1 C10 C83 111.2(5) yes . . .
C9 C10 C83 117.0(4) yes . . .
C6 C11 C35 121.1(5) yes . . .
As2 C12 C18 111.2(5) yes . . .
As2 C12 C42 136.2(4) yes . . .
C18 C12 C42 112.5(5) yes . . .
S3 C13 C20 111.0(5) yes . . .
S3 C13 C25 121.3(4) yes . . .
C20 C13 C25 127.7(5) yes . . .
S5 C14 C3 110.2(5) yes . . .
S5 C14 C21 119.7(4) yes . . .
C3 C14 C21 130.0(6) yes . . .
S4 C18 C12 111.6(5) yes . . .
S4 C18 C19 131.9(4) yes . . .
C12 C18 C19 116.5(4) yes . . .
S3 C19 C7 111.9(5) yes . . .
S3 C19 C18 132.5(4) yes . . .
C7 C19 C18 115.5(5) yes . . .
C7 C20 C13 112.9(4) yes . . .
C14 C21 C39 121.8(5) yes . . .
C14 C21 C69 121.5(6) yes . . .
C39 C21 C69 116.7(6) yes . . .
S6 C22 C29 120.3(4) yes . . .
S6 C22 C31 110.2(5) yes . . .
C29 C22 C31 129.4(5) yes . . .
As3 C23 C31 136.7(4) yes . . .
As3 C23 C41 111.1(5) yes . . .
C31 C23 C41 111.8(5) yes . . .
S5 C24 C41 131.2(4) yes . . .
S5 C24 C85 111.9(5) yes . . .
C41 C24 C85 116.9(5) yes . . .
C13 C25 C30 120.9(5) yes . . .
C13 C25 C54 120.7(5) yes . . .
C30 C25 C54 118.4(6) yes . . .
S4 C26 C33 120.0(4) yes . . .
S4 C26 C42 110.8(5) yes . . .
C33 C26 C42 129.1(6) yes . . .
C5 C28 C70 123.4(6) yes . . .
C5 C28 C75 120.7(6) yes . . .
C70 C28 C75 115.8(8) yes . . .
C22 C29 C34 122.4(6) yes . . .
C22 C29 C57 120.1(5) yes . . .
C34 C29 C57 117.4(7) yes . . .
C25 C30 C43 121.5(6) yes . . .
C22 C31 C23 113.9(5) yes . . .
As1 C32 C37 123.2(5) yes . . .
As1 C32 C61 119.0(4) yes . . .
C37 C32 C61 117.8(5) yes . . .
C26 C33 C48 121.6(6) yes . . .
C26 C33 C59 120.5(5) yes . . .
C48 C33 C59 117.9(6) yes . . .
C29 C34 C40 122.3(6) yes . . .
C11 C35 C44 118.9(7) yes . . .
As2 C36 C50 117.9(4) yes . . .
As2 C36 C51 123.9(5) yes . . .
C50 C36 C51 118.3(5) yes . . .
C32 C37 C52 121.3(7) yes . . .
C6 C38 C45 120.0(7) yes . . .
C21 C39 C64 121.9(5) yes . . .
C34 C40 C53 118.6(6) yes . . .
S6 C41 C23 112.1(5) yes . . .
S6 C41 C24 132.5(4) yes . . .
C23 C41 C24 115.4(5) yes . . .
C12 C42 C26 113.3(6) yes . . .
C30 C43 C68 117.9(6) yes . . .
F49 C44 C35 118.8(8) yes . . .
F49 C44 C45 119.0(5) yes . . .
C35 C44 C45 122.1(7) yes . . .
C38 C45 C44 119.3(5) yes . . .
F15 C46 C64 118.8(8) yes . . .
F15 C46 C80 119.6(6) yes . . .
C64 C46 C80 121.6(8) yes . . .
C51 C47 C79 121.0(8) yes . . .
C33 C48 C66 121.1(6) yes . . .
C36 C50 C63 121.7(6) yes . . .
C36 C51 C47 119.9(7) yes . . .
C37 C52 C67 120.3(7) yes . . .
F27 C53 C40 119.3(6) yes . . .
F27 C53 C58 118.8(6) yes . . .
C40 C53 C58 122.0(8) yes . . .
C25 C54 C56 119.7(6) yes . . .
C72 C55 C77 120.2(7) yes . . .
C54 C56 C68 121.0(6) yes . . .
C29 C57 C58 120.5(6) yes . . .
C53 C58 C57 119.2(7) yes . . .
C33 C59 C71 121.4(6) yes . . .
C32 C61 C65 121.3(6) yes . . .
F16 C62 C66 118.7(5) yes . . .
F16 C62 C71 118.0(8) yes . . .
C66 C62 C71 123.3(7) yes . . .
C50 C63 C79 118.5(9) yes . . .
C39 C64 C46 119.0(7) yes . . .
C61 C65 C67 118.6(8) yes . . .
C48 C66 C62 118.5(5) yes . . .
C52 C67 C65 120.7(7) yes . . .
F17 C68 C43 118.2(7) yes . . .
F17 C68 C56 120.4(6) yes . . .
C43 C68 C56 121.4(8) yes . . .
C21 C69 C80 121.7(8) yes . . .
C28 C70 C76 122.2(8) yes . . .
C59 C71 C62 117.7(8) yes . . .
C55 C72 C74 121.5(6) yes . . .
F60 C73 C76 120.0(8) yes . . .
F60 C73 C78 119.5(8) yes . . .
C76 C73 C78 120.4(11) yes . . .
As3 C74 C72 125.1(4) yes . . .
As3 C74 C82 118.0(4) yes . . .
C72 C74 C82 116.9(5) yes . . .
C28 C75 C78 121.6(7) yes . . .
C70 C76 C73 120.8(9) yes . . .
C55 C77 C81 120.8(7) yes . . .
C73 C78 C75 119.1(8) yes . . .
C47 C79 C63 120.6(7) yes . . .
C46 C80 C69 119.2(7) yes . . .
C77 C81 C82 119.0(7) yes . . .
C74 C82 C81 121.5(6) yes . . .
As1 C83 C1 136.6(4) yes . . .
As1 C83 C10 110.6(4) yes . . .
C1 C83 C10 112.7(4) yes . . .
S1 C84 C1 110.1(5) yes . . .
S1 C84 C6 120.6(4) yes . . .
C1 C84 C6 129.3(6) yes . . .
As3 C85 C3 136.2(4) yes . . .
As3 C85 C24 110.8(5) yes . . .
C3 C85 C24 112.5(5) yes . . .
C83 C1 H1 123.079 no . . .
C84 C1 H1 123.070 no . . .
C14 C3 H3 123.195 no . . .
C85 C3 H3 123.213 no . . .
C2 C8 H8 123.183 no . . .
C5 C8 H8 123.179 no . . .
C6 C11 H11 119.477 no . . .
C35 C11 H11 119.460 no . . .
C7 C20 H20 123.523 no . . .
C13 C20 H20 123.530 no . . .
C25 C30 H30 119.253 no . . .
C43 C30 H30 119.258 no . . .
C22 C31 H31 123.036 no . . .
C23 C31 H31 123.017 no . . .
C29 C34 H34 118.864 no . . .
C40 C34 H34 118.878 no . . .
C11 C35 H35 120.534 no . . .
C44 C35 H35 120.523 no . . .
C32 C37 H37 119.340 no . . .
C52 C37 H37 119.342 no . . .
C6 C38 H38 120.007 no . . .
C45 C38 H38 120.002 no . . .
C21 C39 H39 119.071 no . . .
C64 C39 H39 119.072 no . . .
C34 C40 H40 120.721 no . . .
C53 C40 H40 120.724 no . . .
C12 C42 H42 123.368 no . . .
C26 C42 H42 123.381 no . . .
C30 C43 H43 121.043 no . . .
C68 C43 H43 121.054 no . . .
C38 C45 H45 120.368 no . . .
C44 C45 H45 120.348 no . . .
C51 C47 H47 119.485 no . . .
C79 C47 H47 119.481 no . . .
C33 C48 H48 119.450 no . . .
C66 C48 H48 119.448 no . . .
C36 C50 H50 119.141 no . . .
C63 C50 H50 119.141 no . . .
C36 C51 H51 120.050 no . . .
C47 C51 H51 120.063 no . . .
C37 C52 H52 119.822 no . . .
C67 C52 H52 119.844 no . . .
C25 C54 H54 120.138 no . . .
C56 C54 H54 120.133 no . . .
C72 C55 H55 119.874 no . . .
C77 C55 H55 119.881 no . . .
C54 C56 H56 119.520 no . . .
C68 C56 H56 119.512 no . . .
C29 C57 H57 119.757 no . . .
C58 C57 H57 119.760 no . . .
C53 C58 H58 120.377 no . . .
C57 C58 H58 120.380 no . . .
C33 C59 H59 119.282 no . . .
C71 C59 H59 119.277 no . . .
C32 C61 H61 119.370 no . . .
C65 C61 H61 119.365 no . . .
C50 C63 H63 120.734 no . . .
C79 C63 H63 120.748 no . . .
C39 C64 H64 120.512 no . . .
C46 C64 H64 120.533 no . . .
C61 C65 H65 120.706 no . . .
C67 C65 H65 120.699 no . . .
C48 C66 H66 120.729 no . . .
C62 C66 H66 120.732 no . . .
C52 C67 H67 119.675 no . . .
C65 C67 H67 119.674 no . . .
C21 C69 H69 119.169 no . . .
C80 C69 H69 119.181 no . . .
C28 C70 H70 118.879 no . . .
C76 C70 H70 118.875 no . . .
C59 C71 H71 121.135 no . . .
C62 C71 H71 121.133 no . . .
C55 C72 H72 119.247 no . . .
C74 C72 H72 119.245 no . . .
C28 C75 H75 119.175 no . . .
C78 C75 H75 119.184 no . . .
C70 C76 H76 119.610 no . . .
C73 C76 H76 119.620 no . . .
C55 C77 H77 119.620 no . . .
C81 C77 H77 119.627 no . . .
C73 C78 H78 120.465 no . . .
C75 C78 H78 120.477 no . . .
C47 C79 H79 119.735 no . . .
C63 C79 H79 119.713 no . . .
C46 C80 H80 120.422 no . . .
C69 C80 H80 120.416 no . . .
C77 C81 H81 120.487 no . . .
C82 C81 H81 120.488 no . . .
C74 C82 H82 119.225 no . . .
C81 C82 H82 119.237 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
C2 As1 C32 C37 117.2(4) no . . . .
C2 As1 C32 C61 -64.0(4) no . . . .
C32 As1 C2 C8 80.8(4) no . . . .
C32 As1 C2 C9 -99.0(3) no . . . .
C2 As1 C83 C1 178.0(4) no . . . .
C2 As1 C83 C10 2.3(3) no . . . .
C83 As1 C2 C8 179.1(4) no . . . .
C83 As1 C2 C9 -0.7(3) no . . . .
C32 As1 C83 C1 -87.1(5) no . . . .
C32 As1 C83 C10 97.3(3) no . . . .
C83 As1 C32 C37 30.5(4) no . . . .
C83 As1 C32 C61 -150.6(4) no . . . .
C7 As2 C12 C18 4.2(3) no . . . .
C7 As2 C12 C42 179.9(5) no . . . .
C12 As2 C7 C19 -2.5(3) no . . . .
C12 As2 C7 C20 175.1(4) no . . . .
C7 As2 C36 C50 -65.1(4) no . . . .
C7 As2 C36 C51 114.7(4) no . . . .
C36 As2 C7 C19 -102.0(3) no . . . .
C36 As2 C7 C20 75.5(4) no . . . .
C12 As2 C36 C50 -151.1(4) no . . . .
C12 As2 C36 C51 28.7(5) no . . . .
C36 As2 C12 C18 98.7(3) no . . . .
C36 As2 C12 C42 -85.6(5) no . . . .
C23 As3 C74 C72 -73.9(6) no . . . .
C23 As3 C74 C82 106.6(5) no . . . .
C74 As3 C23 C31 -81.8(5) no . . . .
C74 As3 C23 C41 106.0(3) no . . . .
C23 As3 C85 C3 -177.2(4) no . . . .
C23 As3 C85 C24 -5.7(3) no . . . .
C85 As3 C23 C31 177.5(5) no . . . .
C85 As3 C23 C41 5.2(3) no . . . .
C74 As3 C85 C3 84.9(5) no . . . .
C74 As3 C85 C24 -103.6(3) no . . . .
C85 As3 C74 C72 13.1(6) no . . . .
C85 As3 C74 C82 -166.4(5) no . . . .
C10 S1 C84 C1 -1.5(3) no . . . .
C10 S1 C84 C6 176.6(3) no . . . .
C84 S1 C10 C9 -178.8(4) no . . . .
C84 S1 C10 C83 0.8(3) no . . . .
C5 S2 C9 C2 1.6(3) no . . . .
C5 S2 C9 C10 -179.4(4) no . . . .
C9 S2 C5 C8 -1.1(3) no . . . .
C9 S2 C5 C28 178.7(3) no . . . .
C13 S3 C19 C7 1.9(3) no . . . .
C13 S3 C19 C18 176.9(4) no . . . .
C19 S3 C13 C20 -1.5(3) no . . . .
C19 S3 C13 C25 179.7(3) no . . . .
C18 S4 C26 C33 177.5(3) no . . . .
C18 S4 C26 C42 -1.5(3) no . . . .
C26 S4 C18 C12 1.5(3) no . . . .
C26 S4 C18 C19 -177.5(4) no . . . .
C14 S5 C24 C41 -179.2(4) no . . . .
C14 S5 C24 C85 -0.0(3) no . . . .
C24 S5 C14 C3 0.6(3) no . . . .
C24 S5 C14 C21 -179.7(3) no . . . .
C22 S6 C41 C23 -0.2(3) no . . . .
C22 S6 C41 C24 177.7(4) no . . . .
C41 S6 C22 C29 -179.4(4) no . . . .
C41 S6 C22 C31 0.2(3) no . . . .
C83 C1 C84 S1 1.7(5) no . . . .
C83 C1 C84 C6 -176.1(4) no . . . .
C84 C1 C83 As1 -176.7(4) no . . . .
C84 C1 C83 C10 -1.2(6) no . . . .
As1 C2 C8 C5 -178.9(3) no . . . .
As1 C2 C9 S2 178.1(2) no . . . .
As1 C2 C9 C10 -1.1(5) no . . . .
C8 C2 C9 S2 -1.7(5) no . . . .
C8 C2 C9 C10 179.1(4) no . . . .
C9 C2 C8 C5 0.9(6) no . . . .
C14 C3 C85 As3 172.5(4) no . . . .
C14 C3 C85 C24 1.1(5) no . . . .
C85 C3 C14 S5 -1.0(5) no . . . .
C85 C3 C14 C21 179.2(4) no . . . .
S2 C5 C8 C2 0.3(5) no . . . .
S2 C5 C28 C70 10.5(7) no . . . .
S2 C5 C28 C75 -168.9(3) no . . . .
C8 C5 C28 C70 -169.7(4) no . . . .
C8 C5 C28 C75 10.9(8) no . . . .
C28 C5 C8 C2 -179.4(4) no . . . .
C11 C6 C38 C45 -0.2(7) no . . . .
C38 C6 C11 C35 -0.1(7) no . . . .
C11 C6 C84 S1 158.1(4) no . . . .
C11 C6 C84 C1 -24.3(7) no . . . .
C84 C6 C11 C35 178.4(4) no . . . .
C38 C6 C84 S1 -23.4(6) no . . . .
C38 C6 C84 C1 154.2(5) no . . . .
C84 C6 C38 C45 -178.7(4) no . . . .
As2 C7 C19 S3 176.4(2) no . . . .
As2 C7 C19 C18 0.4(5) no . . . .
As2 C7 C20 C13 -176.9(3) no . . . .
C19 C7 C20 C13 0.7(6) no . . . .
C20 C7 C19 S3 -1.8(5) no . . . .
C20 C7 C19 C18 -177.8(3) no . . . .
S2 C9 C10 S1 3.7(8) no . . . .
S2 C9 C10 C83 -175.8(3) no . . . .
C2 C9 C10 S1 -177.3(4) no . . . .
C2 C9 C10 C83 3.2(6) no . . . .
S1 C10 C83 As1 176.8(2) no . . . .
S1 C10 C83 C1 0.0(5) no . . . .
C9 C10 C83 As1 -3.6(5) no . . . .
C9 C10 C83 C1 179.7(4) no . . . .
C6 C11 C35 C44 0.9(7) no . . . .
As2 C12 C18 S4 175.8(2) no . . . .
As2 C12 C18 C19 -5.1(5) no . . . .
As2 C12 C42 C26 -175.9(3) no . . . .
C18 C12 C42 C26 -0.1(6) no . . . .
C42 C12 C18 S4 -1.0(5) no . . . .
C42 C12 C18 C19 178.1(4) no . . . .
S3 C13 C20 C7 0.7(5) no . . . .
S3 C13 C25 C30 -162.6(3) no . . . .
S3 C13 C25 C54 16.9(6) no . . . .
C20 C13 C25 C30 18.8(7) no . . . .
C20 C13 C25 C54 -161.8(4) no . . . .
C25 C13 C20 C7 179.5(4) no . . . .
S5 C14 C21 C39 -171.4(3) no . . . .
S5 C14 C21 C69 6.7(6) no . . . .
C3 C14 C21 C39 8.3(7) no . . . .
C3 C14 C21 C69 -173.6(4) no . . . .
S4 C18 C19 S3 7.2(7) no . . . .
S4 C18 C19 C7 -177.9(3) no . . . .
C12 C18 C19 S3 -171.7(4) no . . . .
C12 C18 C19 C7 3.2(6) no . . . .
C14 C21 C39 C64 -178.7(4) no . . . .
C14 C21 C69 C80 179.8(4) no . . . .
C39 C21 C69 C80 -2.0(8) no . . . .
C69 C21 C39 C64 3.1(7) no . . . .
S6 C22 C29 C34 33.8(6) no . . . .
S6 C22 C29 C57 -144.3(4) no . . . .
S6 C22 C31 C23 -0.1(5) no . . . .
C29 C22 C31 C23 179.5(4) no . . . .
C31 C22 C29 C34 -145.7(5) no . . . .
C31 C22 C29 C57 36.2(8) no . . . .
As3 C23 C31 C22 -172.2(4) no . . . .
As3 C23 C41 S6 174.5(2) no . . . .
As3 C23 C41 C24 -3.8(5) no . . . .
C31 C23 C41 S6 0.2(6) no . . . .
C31 C23 C41 C24 -178.1(4) no . . . .
C41 C23 C31 C22 -0.0(6) no . . . .
S5 C24 C41 S6 0.5(8) no . . . .
S5 C24 C41 C23 178.3(3) no . . . .
S5 C24 C85 As3 -174.3(2) no . . . .
S5 C24 C85 C3 -0.6(5) no . . . .
C41 C24 C85 As3 5.1(5) no . . . .
C41 C24 C85 C3 178.8(4) no . . . .
C85 C24 C41 S6 -178.7(4) no . . . .
C85 C24 C41 C23 -0.9(6) no . . . .
C13 C25 C30 C43 -177.6(4) no . . . .
C13 C25 C54 C56 178.5(4) no . . . .
C30 C25 C54 C56 -2.0(7) no . . . .
C54 C25 C30 C43 2.9(7) no . . . .
S4 C26 C33 C48 -27.1(6) no . . . .
S4 C26 C33 C59 152.5(3) no . . . .
S4 C26 C42 C12 1.2(5) no . . . .
C33 C26 C42 C12 -177.7(4) no . . . .
C42 C26 C33 C48 151.8(5) no . . . .
C42 C26 C33 C59 -28.7(8) no . . . .
C5 C28 C70 C76 -179.8(5) no . . . .
C5 C28 C75 C78 179.5(5) no . . . .
C70 C28 C75 C78 0.0(9) no . . . .
C75 C28 C70 C76 -0.3(10) no . . . .
C22 C29 C34 C40 178.7(4) no . . . .
C22 C29 C57 C58 -178.7(4) no . . . .
C34 C29 C57 C58 3.1(8) no . . . .
C57 C29 C34 C40 -3.1(8) no . . . .
C25 C30 C43 C68 -1.3(8) no . . . .
As1 C32 C37 C52 177.9(4) no . . . .
As1 C32 C61 C65 -179.6(4) no . . . .
C37 C32 C61 C65 -0.7(9) no . . . .
C61 C32 C37 C52 -1.0(9) no . . . .
C26 C33 C48 C66 -179.6(4) no . . . .
C26 C33 C59 C71 179.3(4) no . . . .
C48 C33 C59 C71 -1.2(8) no . . . .
C59 C33 C48 C66 0.9(7) no . . . .
C29 C34 C40 C53 0.7(8) no . . . .
C11 C35 C44 F49 178.9(5) no . . . .
C11 C35 C44 C45 -1.4(9) no . . . .
As2 C36 C50 C63 179.3(4) no . . . .
As2 C36 C51 C47 -179.8(4) no . . . .
C50 C36 C51 C47 0.0(9) no . . . .
C51 C36 C50 C63 -0.6(9) no . . . .
C32 C37 C52 C67 2.4(10) no . . . .
C6 C38 C45 C44 -0.2(8) no . . . .
C21 C39 C64 C46 -2.5(8) no . . . .
C34 C40 C53 F27 -179.0(5) no . . . .
C34 C40 C53 C58 1.9(8) no . . . .
C30 C43 C68 F17 -179.4(5) no . . . .
C30 C43 C68 C56 -1.2(8) no . . . .
F49 C44 C45 C38 -179.3(5) no . . . .
C35 C44 C45 C38 1.1(9) no . . . .
F15 C46 C64 C39 -179.6(5) no . . . .
F15 C46 C80 C69 -179.4(5) no . . . .
C64 C46 C80 C69 0.4(10) no . . . .
C80 C46 C64 C39 0.7(9) no . . . .
C51 C47 C79 C63 -2.1(12) no . . . .
C79 C47 C51 C36 1.3(11) no . . . .
C33 C48 C66 C62 0.4(8) no . . . .
C36 C50 C63 C79 -0.2(11) no . . . .
C37 C52 C67 C65 -2.0(11) no . . . .
F27 C53 C58 C57 179.1(5) no . . . .
C40 C53 C58 C57 -1.9(9) no . . . .
C25 C54 C56 C68 -0.4(7) no . . . .
C72 C55 C77 C81 -1.5(16) no . . . .
C77 C55 C72 C74 2.2(14) no . . . .
C54 C56 C68 F17 -179.8(5) no . . . .
C54 C56 C68 C43 2.0(8) no . . . .
C29 C57 C58 C53 -0.7(8) no . . . .
C33 C59 C71 C62 0.3(9) no . . . .
C32 C61 C65 C67 1.0(10) no . . . .
F16 C62 C66 C48 -179.4(5) no . . . .
F16 C62 C71 C59 179.1(5) no . . . .
C66 C62 C71 C59 1.0(10) no . . . .
C71 C62 C66 C48 -1.3(9) no . . . .
C50 C63 C79 C47 1.5(12) no . . . .
C61 C65 C67 C52 0.4(11) no . . . .
C21 C69 C80 C46 0.3(10) no . . . .
C28 C70 C76 C73 -1.1(13) no . . . .
C55 C72 C74 As3 178.5(7) no . . . .
C55 C72 C74 C82 -2.0(12) no . . . .
F60 C73 C76 C70 178.9(6) no . . . .
F60 C73 C78 C75 -179.1(6) no . . . .
C76 C73 C78 C75 -3.1(11) no . . . .
C78 C73 C76 C70 2.9(13) no . . . .
As3 C74 C82 C81 -179.2(5) no . . . .
C72 C74 C82 C81 1.3(12) no . . . .
C28 C75 C78 C73 1.7(11) no . . . .
C55 C77 C81 C82 0.8(16) no . . . .
C77 C81 C82 C74 -0.8(15) 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 C38 3.138(7) no . .
S2 C70 3.111(12) no . .
S3 C54 3.134(8) no . .
S4 C48 3.152(7) no . .
S5 C69 3.084(8) no . .
S6 C34 3.196(8) no . .
F15 C39 3.599(8) no . .
F15 C69 3.595(10) no . .
F16 C48 3.591(9) no . .
F16 C59 3.585(7) no . .
F27 C34 3.598(9) no . .
F49 C11 3.594(7) no . .
F60 C70 3.592(12) no . .
C1 C11 3.073(9) no . .
C2 C61 3.338(7) no . .
C3 C39 3.083(10) no . .
C6 C44 2.759(10) no . .
C7 C50 3.328(7) no . .
C8 C75 3.034(12) no . .
C11 C45 2.756(8) no . .
C12 C51 3.257(8) no . .
C20 C30 3.052(10) no . .
C21 C46 2.765(10) no . .
C25 C68 2.761(11) no . .
C28 C73 2.768(13) no . .
C29 C53 2.767(11) no . .
C30 C56 2.738(8) no . .
C31 C57 3.125(11) no . .
C32 C67 2.778(8) no . .
C33 C62 2.736(10) no . .
C34 C58 2.740(9) no . .
C35 C38 2.774(11) no . .
C36 C79 2.767(9) no . .
C37 C65 2.753(11) no . .
C37 C83 3.204(7) no . .
C39 C80 2.735(9) no . .
C40 C57 2.762(9) no . .
C42 C59 3.100(9) no . .
C43 C54 2.776(9) no . .
C47 C50 2.731(11) no . .
C48 C71 2.755(11) no . .
C51 C63 2.769(13) no . .
C52 C61 2.742(10) no . .
C55 C82 2.739(10) no . .
C59 C66 2.741(8) no . .
C64 C69 2.732(12) no . .
C70 C78 2.691(11) no . .
C72 C81 2.753(10) no . .
C72 C85 3.236(8) no . .
C74 C77 2.789(9) no . .
C75 C76 2.672(13) no . .
S1 C39 3.544(6) no . 2_665
S1 C64 3.518(6) no . 2_665
S2 C56 3.401(6) no . .
S3 C56 3.442(6) no . 2_675
S3 C68 3.552(7) no . 2_675
S4 F17 3.486(4) no . 2_675
S4 C11 3.581(5) no . .
S4 C35 3.597(6) no . .
F15 C31 3.551(6) no . 1_455
F15 C38 3.495(7) no . 2_665
F16 C20 3.366(6) no . 1_655
F16 C50 3.539(8) no . 1_655
F16 C55 3.573(11) no . 2_775
F16 C72 3.564(10) no . 2_775
F17 S4 3.486(4) no . 2_675
F17 F27 3.555(5) no . 1_455
F17 C58 3.515(9) no . 1_455
F27 F17 3.555(5) no . 1_655
F27 C43 3.557(9) no . 1_655
F27 C58 3.597(9) no . 2_775
F49 C8 3.582(6) no . 1_655
F49 C61 3.502(8) no . 1_655
F60 C78 3.507(11) no . 2_565
C8 F49 3.582(6) no . 1_455
C9 C54 3.404(7) no . .
C9 C56 3.533(7) no . .
C10 C39 3.595(7) no . 2_665
C10 C54 3.518(7) no . .
C11 S4 3.581(5) no . .
C11 C18 3.554(7) no . .
C18 C11 3.554(7) no . .
C20 F16 3.366(6) no . 1_455
C31 F15 3.551(6) no . 1_655
C35 S4 3.597(6) no . .
C38 F15 3.495(7) no . 2_665
C39 S1 3.544(6) no . 2_665
C39 C10 3.595(7) no . 2_665
C39 C79 3.574(9) no . 1_554
C43 F27 3.557(9) no . 1_455
C50 F16 3.539(8) no . 1_455
C54 C9 3.404(7) no . .
C54 C10 3.518(7) no . .
C55 F16 3.573(11) no . 2_775
C56 S2 3.401(6) no . .
C56 S3 3.442(6) no . 2_675
C56 C9 3.533(7) no . .
C58 F17 3.515(9) no . 1_655
C58 F27 3.597(9) no . 2_775
C61 F49 3.502(8) no . 1_455
C64 S1 3.518(6) no . 2_665
C68 S3 3.552(7) no . 2_675
C72 F16 3.564(10) no . 2_775
C78 F60 3.507(11) no . 2_565
C79 C39 3.574(9) no . 1_556
As1 H1 3.3778 no . .
As1 H8 3.3829 no . .
As1 H37 3.0282 no . .
As1 H61 2.9330 no . .
As2 H20 3.3715 no . .
As2 H42 3.3854 no . .
As2 H50 2.9057 no . .
As2 H51 3.0719 no . .
As3 H3 3.3805 no . .
As3 H31 3.3963 no . .
As3 H72 3.0595 no . .
As3 H82 2.9068 no . .
S1 H1 3.4608 no . .
S1 H38 2.7629 no . .
S2 H8 3.4617 no . .
S2 H70 2.6999 no . .
S3 H20 3.4695 no . .
S3 H54 2.7426 no . .
S4 H42 3.4580 no . .
S4 H48 2.7862 no . .
S5 H3 3.4629 no . .
S5 H69 2.6596 no . .
S6 H31 3.4671 no . .
S6 H34 2.8557 no . .
F15 H64 2.5146 no . .
F15 H80 2.5217 no . .
F16 H66 2.5145 no . .
F16 H71 2.5085 no . .
F17 H43 2.5336 no . .
F17 H56 2.5223 no . .
F27 H40 2.5232 no . .
F27 H58 2.5180 no . .
F49 H35 2.5144 no . .
F49 H45 2.5246 no . .
F60 H76 2.4781 no . .
F60 H78 2.4949 no . .
C1 H11 2.8044 no . .
C1 H37 2.9511 no . .
C2 H61 3.1303 no . .
C3 H39 2.7933 no . .
C3 H72 3.3183 no . .
C5 H70 2.6196 no . .
C5 H75 2.6124 no . .
C6 H1 2.8282 no . .
C6 H35 3.2567 no . .
C6 H45 3.2532 no . .
C7 H50 3.1264 no . .
C8 H61 3.2063 no . .
C8 H75 2.7323 no . .
C9 H8 3.1940 no . .
C10 H1 3.1935 no . .
C11 H1 2.9136 no . .
C11 H38 3.2402 no . .
C12 H51 2.8434 no . .
C13 H30 2.6331 no . .
C13 H54 2.6663 no . .
C14 H39 2.6376 no . .
C14 H69 2.6529 no . .
C18 H42 3.1917 no . .
C19 H20 3.1854 no . .
C20 H30 2.7653 no . .
C20 H50 3.1448 no . .
C21 H3 2.8474 no . .
C21 H64 3.2447 no . .
C21 H80 3.2568 no . .
C22 H34 2.6456 no . .
C22 H57 2.6366 no . .
C23 H72 3.5347 no . .
C24 H3 3.1824 no . .
C24 H72 3.2368 no . .
C25 H20 2.8228 no . .
C25 H43 3.2589 no . .
C25 H56 3.2363 no . .
C26 H48 2.6528 no . .
C26 H59 2.6364 no . .
C28 H8 2.8183 no . .
C28 H76 3.2069 no . .
C28 H78 3.2599 no . .
C29 H31 2.8343 no . .
C29 H40 3.2545 no . .
C29 H58 3.2626 no . .
C30 H20 2.8821 no . .
C30 H54 3.2321 no . .
C31 H57 2.8953 no . .
C32 H52 3.2376 no . .
C32 H65 3.2618 no . .
C33 H42 2.8343 no . .
C33 H66 3.2411 no . .
C33 H71 3.2587 no . .
C34 H57 3.2166 no . .
C35 H45 3.2220 no . .
C36 H47 3.2303 no . .
C36 H63 3.2515 no . .
C37 H61 3.2093 no . .
C37 H67 3.2051 no . .
C38 H11 3.2366 no . .
C39 H3 2.9203 no . .
C39 H69 3.1998 no . .
C40 H58 3.2127 no . .
C41 H31 3.1925 no . .
C42 H51 3.0180 no . .
C42 H59 2.8402 no . .
C43 H56 3.2160 no . .
C44 H11 3.1983 no . .
C44 H38 3.2231 no . .
C45 H35 3.2243 no . .
C46 H39 3.1951 no . .
C46 H69 3.1856 no . .
C47 H63 3.2211 no . .
C48 H59 3.2123 no . .
C50 H20 3.4349 no . .
C50 H51 3.2268 no . .
C50 H79 3.2147 no . .
C51 H50 3.2236 no . .
C51 H79 3.2119 no . .
C52 H65 3.2163 no . .
C53 H34 3.1894 no . .
C53 H57 3.2151 no . .
C54 H30 3.2299 no . .
C55 H81 3.2082 no . .
C56 H43 3.2213 no . .
C57 H31 3.0109 no . .
C57 H34 3.2146 no . .
C58 H40 3.2162 no . .
C59 H42 2.9586 no . .
C59 H48 3.2147 no . .
C61 H8 3.5657 no . .
C61 H37 3.2092 no . .
C61 H67 3.2331 no . .
C62 H48 3.1854 no . .
C62 H59 3.1811 no . .
C63 H47 3.2157 no . .
C64 H80 3.2013 no . .
C65 H52 3.2150 no . .
C66 H71 3.2176 no . .
C67 H37 3.1999 no . .
C67 H61 3.2288 no . .
C68 H30 3.2165 no . .
C68 H54 3.2035 no . .
C69 H39 3.2020 no . .
C70 H75 3.1375 no . .
C71 H66 3.2151 no . .
C72 H77 3.2122 no . .
C72 H82 3.2127 no . .
C73 H70 3.1700 no . .
C73 H75 3.1831 no . .
C74 H55 3.2468 no . .
C74 H81 3.2726 no . .
C75 H8 2.8593 no . .
C75 H70 3.1419 no . .
C76 H78 3.1271 no . .
C77 H72 3.2071 no . .
C77 H82 3.2155 no . .
C78 H76 3.1239 no . .
C79 H50 3.2109 no . .
C79 H51 3.2131 no . .
C80 H64 3.2009 no . .
C81 H55 3.2053 no . .
C82 H72 3.2138 no . .
C82 H77 3.2225 no . .
C83 H37 2.7690 no . .
C84 H11 2.6281 no . .
C84 H38 2.6552 no . .
C85 H72 2.7540 no . .
H1 H11 2.4198 no . .
H1 H37 2.9268 no . .
H3 H39 2.3744 no . .
H3 H72 3.5971 no . .
H8 H61 2.8833 no . .
H8 H75 2.3033 no . .
H11 H35 2.3109 no . .
H20 H30 2.3634 no . .
H20 H50 2.7708 no . .
H30 H43 2.3279 no . .
H31 H57 2.6089 no . .
H34 H40 2.3086 no . .
H37 H52 2.2936 no . .
H38 H45 2.3283 no . .
H39 H64 2.3067 no . .
H42 H51 2.9696 no . .
H42 H59 2.4913 no . .
H47 H51 2.2919 no . .
H47 H79 2.2818 no . .
H48 H66 2.3094 no . .
H50 H63 2.3103 no . .
H52 H67 2.2774 no . .
H54 H56 2.2947 no . .
H55 H72 2.2968 no . .
H55 H77 2.2829 no . .
H57 H58 2.3225 no . .
H59 H71 2.3178 no . .
H61 H65 2.3298 no . .
H63 H79 2.3149 no . .
H65 H67 2.3168 no . .
H69 H80 2.2999 no . .
H70 H76 2.2947 no . .
H75 H78 2.3300 no . .
H77 H81 2.2966 no . .
H81 H82 2.3234 no . .
As1 H63 3.5035 no . .
As1 H66 3.4113 no . 1_455
As2 H47 3.4529 no . 2_676
As2 H72 3.0963 no . 2_675
As3 H45 3.3134 no . 2_765
S1 H34 3.2089 no . .
S1 H39 3.5581 no . 2_665
S1 H54 3.4502 no . .
S1 H64 3.5558 no . 2_665
S1 H76 2.7531 no . 2_665
S2 H56 3.1967 no . .
S2 H70 3.1394 no . 2_665
S2 H76 3.4793 no . 2_665
S3 H34 3.4932 no . .
S4 H11 3.4521 no . .
S4 H35 3.4983 no . .
S4 H40 3.1121 no . .
S4 H58 3.2126 no . 2_775
S5 H56 2.9636 no . .
S6 H20 3.5125 no . 2_675
S6 H30 3.2383 no . 2_675
S6 H54 3.1842 no . .
S6 H56 3.4748 no . .
F15 H31 2.6743 no . 1_455
F15 H38 2.9301 no . 2_665
F15 H59 3.2968 no . 2_675
F15 H82 3.1721 no . 1_455
F16 H20 2.4609 no . 1_655
F16 H30 3.3948 no . 1_655
F16 H50 2.6165 no . 1_655
F17 H58 2.7868 no . 1_455
F17 H69 3.1726 no . .
F27 H43 2.7753 no . 1_655
F27 H48 2.8890 no . .
F27 H58 3.2804 no . 2_775
F27 H75 3.2446 no . 1_655
F49 H8 2.7092 no . 1_655
F49 H48 3.2210 no . .
F49 H61 2.5829 no . 1_655
F49 H77 3.5796 no . 1_556
F60 H34 3.5853 no . 2_665
F60 H38 2.9831 no . 2_665
F60 H78 2.7941 no . 2_565
F60 H80 3.5835 no . .
C1 H52 3.5626 no . 2_666
C2 H3 3.5982 no . 2_665
C3 H47 3.4623 no . 1_554
C6 H40 3.1181 no . .
C6 H64 3.5031 no . 2_665
C6 H67 3.2008 no . 2_666
C9 H54 3.5173 no . .
C10 H39 3.2230 no . 2_665
C10 H54 3.3567 no . .
C11 H40 3.3750 no . .
C11 H67 2.8659 no . 2_666
C12 H11 3.2636 no . .
C12 H69 3.5396 no . 2_675
C18 H11 3.0338 no . .
C18 H69 3.5949 no . 2_675
C19 H11 3.4215 no . .
C21 H79 3.3217 no . 1_554
C22 H30 3.3755 no . 2_675
C26 H35 3.1827 no . .
C26 H80 3.5439 no . 2_675
C29 H30 3.3336 no . 2_675
C29 H78 3.3224 no . 1_655
C30 H66 3.0537 no . 1_455
C32 H3 3.1202 no . 2_665
C32 H63 3.5335 no . .
C32 H81 3.3707 no . 1_456
C33 H35 3.4112 no . .
C33 H57 3.1980 no . 2_775
C33 H77 3.1528 no . 1_556
C33 H80 3.4846 no . 2_675
C34 H78 3.3622 no . 1_655
C35 H40 3.5912 no . .
C35 H48 3.3323 no . .
C35 H67 2.9865 no . 2_666
C36 H1 3.1173 no . .
C36 H11 3.4952 no . .
C36 H51 3.3599 no . 2_676
C37 H3 3.2334 no . 2_665
C37 H39 3.0456 no . 2_665
C37 H52 3.4714 no . 2_666
C37 H63 3.5396 no . .
C38 H40 3.0751 no . .
C38 H64 3.3527 no . 2_665
C38 H67 3.5919 no . 2_666
C39 H79 2.7263 no . 1_554
C40 H43 3.5523 no . 2_675
C40 H78 3.4475 no . 1_655
C42 H69 3.5409 no . 2_675
C43 H66 3.3666 no . 1_455
C44 H40 3.5287 no . .
C44 H48 3.4640 no . .
C44 H67 3.4032 no . 2_666
C45 H40 3.2999 no . .
C45 H75 3.2776 no . 1_655
C46 H38 3.2181 no . 2_665
C46 H59 3.2508 no . 2_675
C47 H1 3.1331 no . .
C47 H11 3.4657 no . .
C47 H42 3.2304 no . 2_676
C48 H35 3.3287 no . .
C48 H57 3.1570 no . 2_775
C48 H77 3.0690 no . 1_556
C50 H1 3.0935 no . .
C50 H42 3.3537 no . 2_676
C50 H55 3.2739 no . 2_675
C51 H1 3.1314 no . .
C51 H11 2.9669 no . .
C51 H42 3.5499 no . 2_676
C51 H51 3.4234 no . 2_676
C52 H3 3.3489 no . 2_665
C52 H37 3.5676 no . 2_666
C52 H39 3.4469 no . 2_665
C52 H64 3.0710 no . 1_556
C53 H43 3.4388 no . 2_675
C53 H75 3.3053 no . 1_655
C53 H78 3.4697 no . 1_655
C55 H35 3.2015 no . 1_554
C55 H50 3.5454 no . 2_675
C55 H71 3.3254 no . 2_775
C57 H43 3.4738 no . 2_675
C57 H78 3.3958 no . 1_655
C57 H80 3.1257 no . 1_655
C58 H43 3.3854 no . 2_675
C58 H78 3.4711 no . 1_655
C58 H80 3.5952 no . 1_655
C59 H57 3.3741 no . 2_775
C59 H77 3.2954 no . 1_556
C59 H80 3.3146 no . 2_675
C61 H3 3.0811 no . 2_665
C61 H81 2.9055 no . 1_456
C62 H20 3.5121 no . 1_655
C62 H30 3.5938 no . 1_655
C62 H57 3.5133 no . 2_775
C62 H77 3.2553 no . 1_556
C63 H1 3.1016 no . .
C63 H37 3.5274 no . .
C63 H42 3.0384 no . 2_676
C63 H59 3.4260 no . 2_676
C64 H38 3.2618 no . 2_665
C64 H52 3.5800 no . 1_554
C64 H79 2.8868 no . 1_554
C65 H3 3.1764 no . 2_665
C65 H81 3.4162 no . 1_456
C65 H82 3.4839 no . 1_456
C66 H30 3.1492 no . 1_655
C66 H57 3.3313 no . 2_775
C66 H77 3.1403 no . 1_556
C67 H3 3.3021 no . 2_665
C67 H47 3.5609 no . 2_666
C67 H64 3.5655 no . 1_556
C71 H57 3.5508 no . 2_775
C71 H77 3.3625 no . 1_556
C72 H71 3.4823 no . 2_775
C74 H65 3.2619 no . 2_665
C74 H71 3.3817 no . 2_775
C75 H45 3.3005 no . 1_455
C77 H35 3.0779 no . 1_554
C77 H71 3.0700 no . 2_775
C79 H1 3.1003 no . .
C79 H37 3.4050 no . .
C79 H42 2.9835 no . 2_676
C80 H57 3.4203 no . 1_455
C80 H59 3.1952 no . 2_675
C81 H61 3.4490 no . 1_654
C81 H71 2.9406 no . 2_775
C82 H65 3.3421 no . 2_665
C82 H71 3.0997 no . 2_775
C83 H39 3.4826 no . 2_665
C84 H64 3.3333 no . 2_665
H1 C36 3.1173 no . .
H1 C47 3.1331 no . .
H1 C50 3.0935 no . .
H1 C51 3.1314 no . .
H1 C63 3.1016 no . .
H1 C79 3.1003 no . .
H1 H50 3.5967 no . .
H1 H52 3.3439 no . 2_666
H1 H79 3.5917 no . .
H3 C2 3.5982 no . 2_665
H3 C32 3.1202 no . 2_665
H3 C37 3.2334 no . 2_665
H3 C52 3.3489 no . 2_665
H3 C61 3.0811 no . 2_665
H3 C65 3.1764 no . 2_665
H3 C67 3.3021 no . 2_665
H3 H47 3.2443 no . 1_554
H3 H61 3.5249 no . 2_665
H8 F49 2.7092 no . 1_455
H8 H45 3.3920 no . 1_455
H11 S4 3.4521 no . .
H11 C12 3.2636 no . .
H11 C18 3.0338 no . .
H11 C19 3.4215 no . .
H11 C36 3.4952 no . .
H11 C47 3.4657 no . .
H11 C51 2.9669 no . .
H11 H51 2.7899 no . .
H11 H67 3.1373 no . 2_666
H20 S6 3.5125 no . 2_675
H20 F16 2.4609 no . 1_455
H20 C62 3.5121 no . 1_455
H20 H66 3.3606 no . 1_455
H30 S6 3.2383 no . 2_675
H30 F16 3.3948 no . 1_455
H30 C22 3.3755 no . 2_675
H30 C29 3.3336 no . 2_675
H30 C62 3.5938 no . 1_455
H30 C66 3.1492 no . 1_455
H30 H66 2.5833 no . 1_455
H31 F15 2.6743 no . 1_655
H31 H80 3.1760 no . 1_655
H34 S1 3.2089 no . .
H34 S3 3.4932 no . .
H34 F60 3.5853 no . 2_665
H34 H38 3.5858 no . .
H34 H54 3.3332 no . .
H34 H76 3.5474 no . 2_665
H35 S4 3.4983 no . .
H35 C26 3.1827 no . .
H35 C33 3.4112 no . .
H35 C48 3.3287 no . .
H35 C55 3.2015 no . 1_556
H35 C77 3.0779 no . 1_556
H35 H48 3.0258 no . .
H35 H55 3.1652 no . 1_556
H35 H67 3.3117 no . 2_666
H35 H77 2.9299 no . 1_556
H37 C52 3.5676 no . 2_666
H37 C63 3.5274 no . .
H37 C79 3.4050 no . .
H37 H39 2.9021 no . 2_665
H37 H52 2.6914 no . 2_666
H37 H63 3.3911 no . .
H37 H79 3.1465 no . .
H38 F15 2.9301 no . 2_665
H38 F60 2.9831 no . 2_665
H38 C46 3.2181 no . 2_665
H38 C64 3.2618 no . 2_665
H38 H34 3.5858 no . .
H38 H40 3.4316 no . .
H38 H64 3.0557 no . 2_665
H39 S1 3.5581 no . 2_665
H39 C10 3.2230 no . 2_665
H39 C37 3.0456 no . 2_665
H39 C52 3.4469 no . 2_665
H39 C83 3.4826 no . 2_665
H39 H37 2.9021 no . 2_665
H39 H79 2.7937 no . 1_554
H40 S4 3.1121 no . .
H40 C6 3.1181 no . .
H40 C11 3.3750 no . .
H40 C35 3.5912 no . .
H40 C38 3.0751 no . .
H40 C44 3.5287 no . .
H40 C45 3.2999 no . .
H40 H38 3.4316 no . .
H42 C47 3.2304 no . 2_676
H42 C50 3.3537 no . 2_676
H42 C51 3.5499 no . 2_676
H42 C63 3.0384 no . 2_676
H42 C79 2.9835 no . 2_676
H42 H55 3.2603 no . 1_556
H42 H63 3.3910 no . 2_676
H42 H79 3.3251 no . 2_676
H43 F27 2.7753 no . 1_455
H43 C40 3.5523 no . 2_675
H43 C53 3.4388 no . 2_675
H43 C57 3.4738 no . 2_675
H43 C58 3.3854 no . 2_675
H43 H58 3.5980 no . 1_455
H43 H66 3.1697 no . 1_455
H45 As3 3.3134 no . 2_765
H45 C75 3.3005 no . 1_655
H45 H8 3.3920 no . 1_655
H45 H75 2.6998 no . 1_655
H45 H78 3.5497 no . 1_655
H45 H82 3.5518 no . 2_765
H47 As2 3.4529 no . 2_676
H47 C3 3.4623 no . 1_556
H47 C67 3.5609 no . 2_666
H47 H3 3.2443 no . 1_556
H47 H52 3.5740 no . 2_666
H47 H67 3.3197 no . 2_666
H47 H72 3.3598 no . 1_556
H48 F27 2.8890 no . .
H48 F49 3.2210 no . .
H48 C35 3.3323 no . .
H48 C44 3.4640 no . .
H48 H35 3.0258 no . .
H48 H57 3.5332 no . 2_775
H48 H58 3.5926 no . 2_775
H48 H77 3.4973 no . 1_556
H50 F16 2.6165 no . 1_455
H50 C55 3.5454 no . 2_675
H50 H1 3.5967 no . .
H50 H55 2.9504 no . 2_675
H50 H72 3.5560 no . 2_675
H51 C36 3.3599 no . 2_676
H51 C51 3.4234 no . 2_676
H51 H11 2.7899 no . .
H51 H51 3.4466 no . 2_676
H51 H55 3.2742 no . 1_556
H52 C1 3.5626 no . 2_666
H52 C37 3.4714 no . 2_666
H52 C64 3.5800 no . 1_556
H52 H1 3.3439 no . 2_666
H52 H37 2.6914 no . 2_666
H52 H47 3.5740 no . 2_666
H52 H52 3.2791 no . 2_666
H52 H64 2.7413 no . 1_556
H52 H79 3.3792 no . 2_666
H54 S1 3.4502 no . .
H54 S6 3.1842 no . .
H54 C9 3.5173 no . .
H54 C10 3.3567 no . .
H54 H34 3.3332 no . .
H55 C50 3.2739 no . 2_675
H55 H35 3.1652 no . 1_554
H55 H42 3.2603 no . 1_554
H55 H50 2.9504 no . 2_675
H55 H51 3.2742 no . 1_554
H56 S2 3.1967 no . .
H56 S5 2.9636 no . .
H56 S6 3.4748 no . .
H57 C33 3.1980 no . 2_775
H57 C48 3.1570 no . 2_775
H57 C59 3.3741 no . 2_775
H57 C62 3.5133 no . 2_775
H57 C66 3.3313 no . 2_775
H57 C71 3.5508 no . 2_775
H57 C80 3.4203 no . 1_655
H57 H48 3.5332 no . 2_775
H57 H80 2.5022 no . 1_655
H58 S4 3.2126 no . 2_775
H58 F17 2.7868 no . 1_655
H58 F27 3.2804 no . 2_775
H58 H43 3.5980 no . 1_655
H58 H48 3.5926 no . 2_775
H58 H80 3.3961 no . 1_655
H59 F15 3.2968 no . 2_675
H59 C46 3.2508 no . 2_675
H59 C63 3.4260 no . 2_676
H59 C80 3.1952 no . 2_675
H59 H63 3.0616 no . 2_676
H59 H80 3.1385 no . 2_675
H61 F49 2.5829 no . 1_455
H61 C81 3.4490 no . 1_456
H61 H3 3.5249 no . 2_665
H61 H81 2.7842 no . 1_456
H63 As1 3.5035 no . .
H63 C32 3.5335 no . .
H63 C37 3.5396 no . .
H63 H37 3.3911 no . .
H63 H42 3.3910 no . 2_676
H63 H59 3.0616 no . 2_676
H63 H81 3.5477 no . 1_456
H64 S1 3.5558 no . 2_665
H64 C6 3.5031 no . 2_665
H64 C38 3.3527 no . 2_665
H64 C52 3.0710 no . 1_554
H64 C67 3.5655 no . 1_554
H64 C84 3.3333 no . 2_665
H64 H38 3.0557 no . 2_665
H64 H52 2.7413 no . 1_554
H64 H79 3.0265 no . 1_554
H65 C74 3.2619 no . 2_665
H65 C82 3.3421 no . 2_665
H65 H82 3.3820 no . 1_456
H65 H82 3.4464 no . 2_665
H66 As1 3.4113 no . 1_655
H66 C30 3.0537 no . 1_655
H66 C43 3.3666 no . 1_655
H66 H20 3.3606 no . 1_655
H66 H30 2.5833 no . 1_655
H66 H43 3.1697 no . 1_655
H67 C6 3.2008 no . 2_666
H67 C11 2.8659 no . 2_666
H67 C35 2.9865 no . 2_666
H67 C38 3.5919 no . 2_666
H67 C44 3.4032 no . 2_666
H67 H11 3.1373 no . 2_666
H67 H35 3.3117 no . 2_666
H67 H47 3.3197 no . 2_666
H69 F17 3.1726 no . .
H69 C12 3.5396 no . 2_675
H69 C18 3.5949 no . 2_675
H69 C42 3.5409 no . 2_675
H70 S2 3.1394 no . 2_665
H70 H70 3.2986 no . 2_665
H71 C55 3.3254 no . 2_775
H71 C72 3.4823 no . 2_775
H71 C74 3.3817 no . 2_775
H71 C77 3.0700 no . 2_775
H71 C81 2.9406 no . 2_775
H71 C82 3.0997 no . 2_775
H71 H77 3.5015 no . 2_775
H71 H81 3.3001 no . 2_775
H71 H82 3.5410 no . 2_775
H72 As2 3.0963 no . 2_675
H72 H47 3.3598 no . 1_554
H72 H50 3.5560 no . 2_675
H75 F27 3.2446 no . 1_455
H75 C45 3.2776 no . 1_455
H75 C53 3.3053 no . 1_455
H75 H45 2.6998 no . 1_455
H76 S1 2.7531 no . 2_665
H76 S2 3.4793 no . 2_665
H76 H34 3.5474 no . 2_665
H77 F49 3.5796 no . 1_554
H77 C33 3.1528 no . 1_554
H77 C48 3.0690 no . 1_554
H77 C59 3.2954 no . 1_554
H77 C62 3.2553 no . 1_554
H77 C66 3.1403 no . 1_554
H77 C71 3.3625 no . 1_554
H77 H35 2.9299 no . 1_554
H77 H48 3.4973 no . 1_554
H77 H71 3.5015 no . 2_775
H78 F60 2.7941 no . 2_565
H78 C29 3.3224 no . 1_455
H78 C34 3.3622 no . 1_455
H78 C40 3.4475 no . 1_455
H78 C53 3.4697 no . 1_455
H78 C57 3.3958 no . 1_455
H78 C58 3.4711 no . 1_455
H78 H45 3.5497 no . 1_455
H79 C21 3.3217 no . 1_556
H79 C39 2.7263 no . 1_556
H79 C64 2.8868 no . 1_556
H79 H1 3.5917 no . .
H79 H37 3.1465 no . .
H79 H39 2.7937 no . 1_556
H79 H42 3.3251 no . 2_676
H79 H52 3.3792 no . 2_666
H79 H64 3.0265 no . 1_556
H80 F60 3.5835 no . .
H80 C26 3.5439 no . 2_675
H80 C33 3.4846 no . 2_675
H80 C57 3.1257 no . 1_455
H80 C58 3.5952 no . 1_455
H80 C59 3.3146 no . 2_675
H80 H31 3.1760 no . 1_455
H80 H57 2.5022 no . 1_455
H80 H58 3.3961 no . 1_455
H80 H59 3.1385 no . 2_675
H81 C32 3.3707 no . 1_654
H81 C61 2.9055 no . 1_654
H81 C65 3.4162 no . 1_654
H81 H61 2.7842 no . 1_654
H81 H63 3.5477 no . 1_654
H81 H71 3.3001 no . 2_775
H82 F15 3.1721 no . 1_655
H82 C65 3.4839 no . 1_654
H82 H45 3.5518 no . 2_765
H82 H65 3.3820 no . 1_654
H82 H65 3.4464 no . 2_665
H82 H71 3.5410 no . 2_775

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

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



