# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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data_compound-1-kd4-26c
_database_code_depnum_ccdc_archive 'CCDC 874018'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'As5 S8, C1.5 N H6'
_chemical_formula_sum            'C1.50 H6 As5 N S8'
_chemical_formula_weight         669.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   14.070(4)
_cell_length_b                   15.300(4)
_cell_length_c                   27.431(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5905(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    123
_cell_measurement_reflns_used    4292
_cell_measurement_theta_min      2.1008
_cell_measurement_theta_max      27.5087

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1410
_exptl_crystal_size_min          0.1240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5040
_exptl_absorpt_coefficient_mu    12.300
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.51236
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10480
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         26.75
_reflns_number_total             1576
_reflns_number_gt                1443
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1576
_refine_ls_number_parameters     97
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0497
_refine_ls_wR_factor_gt          0.0491
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.22069(2) 0.52249(2) 0.575130(10) 0.01103(9) Uani 1 1 d . . .
As2 As 0.31702(2) 0.64151(2) 0.484129(10) 0.01208(10) Uani 1 1 d . . .
As3 As 0.1250 0.6250 0.396124(15) 0.01558(12) Uani 1 2 d S . .
S1 S 0.36499(5) 0.53382(5) 0.53605(3) 0.01605(18) Uani 1 1 d . . .
S2 S 0.27056(5) 0.51221(5) 0.65155(2) 0.01199(17) Uani 1 1 d . . .
S3 S 0.19989(5) 0.37690(5) 0.56056(3) 0.01470(17) Uani 1 1 d . . .
S4 S 0.21449(5) 0.54554(5) 0.44836(3) 0.01661(18) Uani 1 1 d . . .
N1 N 0.2446(13) 0.3956(15) 0.3688(10) 0.037(4) Uani 0.25 1 d PDU . .
H1A H 0.2099 0.4217 0.3922 0.055 Uiso 0.25 1 d PR . .
H1B H 0.2383 0.4254 0.3407 0.055 Uiso 0.25 1 d PR . .
H1C H 0.2241 0.3404 0.3646 0.055 Uiso 0.25 1 d PR . .
N2 N 0.5066(11) 0.3750 0.3750 0.029(4) Uani 0.50 2 d SPDU . .
H2A H 0.5545 0.3533 0.3569 0.043 Uiso 0.25 1 d PR . .
H2B H 0.5123 0.4335 0.3770 0.043 Uiso 0.25 1 d PR . .
H2C H 0.5089 0.3518 0.4051 0.043 Uiso 0.25 1 d PR . .
C1 C 0.3432(12) 0.3940(13) 0.3890(4) 0.039(4) Uani 0.25 1 d PDU . .
H1D H 0.3599 0.4546 0.3861 0.046 Uiso 0.25 1 d PR . .
C2 C 0.4132(10) 0.3529(9) 0.3515(5) 0.020(3) Uani 0.25 1 d PDU . .
H2D H 0.4039 0.2909 0.3495 0.024 Uiso 0.25 1 d PR . .
H2E H 0.4076 0.3780 0.3195 0.024 Uiso 0.25 1 d PR . .
C3 C 0.3750 0.3750 0.4422(4) 0.037(2) Uani 0.50 2 d SPDU . .
H3A H 0.3319 0.4017 0.4648 0.055 Uiso 0.25 1 d PR . .
H3B H 0.3753 0.3129 0.4471 0.055 Uiso 0.25 1 d PR . .
H3C H 0.4378 0.3977 0.4473 0.055 Uiso 0.25 1 d PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
As1 0.01066(19) 0.01129(17) 0.01115(15) 0.00176(11) -0.00063(11) 0.00046(12)
As2 0.01126(18) 0.01344(17) 0.01153(16) 0.00194(11) 0.00156(11) 0.00107(13)
As3 0.0121(2) 0.0260(3) 0.0086(2) 0.000 0.000 0.0059(2)
S1 0.0111(4) 0.0212(4) 0.0159(4) 0.0080(3) 0.0009(3) 0.0020(3)
S2 0.0151(4) 0.0104(4) 0.0104(3) 0.0006(3) -0.0007(3) 0.0000(3)
S3 0.0132(4) 0.0121(4) 0.0188(4) -0.0018(3) -0.0058(3) 0.0009(3)
S4 0.0137(4) 0.0196(4) 0.0165(4) 0.0058(3) -0.0047(3) -0.0043(3)
N1 0.032(6) 0.028(7) 0.050(7) -0.009(6) -0.003(5) 0.012(5)
N2 0.021(5) 0.020(7) 0.045(6) 0.003(5) 0.000 0.000
C1 0.035(6) 0.031(6) 0.050(6) -0.018(5) 0.007(5) 0.005(5)
C2 0.021(6) 0.008(5) 0.032(6) -0.012(5) 0.001(5) -0.003(5)
C3 0.039(5) 0.024(5) 0.046(5) 0.000 0.000 0.016(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 S2 2.2163(9) . ?
As1 S3 2.2819(10) . ?
As1 S1 2.3025(10) . ?
As2 S3 2.2466(9) 18_666 ?
As2 S1 2.2801(9) . ?
As2 S4 2.2803(9) . ?
As3 S4 2.2621(9) . ?
As3 S4 2.2621(9) 14_455 ?
As3 S2 2.5669(9) 27_565 ?
As3 S2 2.5669(9) 28_565 ?
S2 As3 2.5669(9) 19_666 ?
S3 As2 2.2466(9) 30_556 ?
N1 C1 1.493(9) . ?
N1 H1A 0.9001 . ?
N1 H1B 0.8999 . ?
N1 H1C 0.9000 . ?
N2 C2 1.503(9) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N2 H2C 0.9001 . ?
C1 C3 1.554(9) . ?
C1 C2 1.557(8) . ?
C1 H1D 0.9600 . ?
C2 H2D 0.9600 . ?
C2 H2E 0.9600 . ?
C3 H3A 0.9599 . ?
C3 H3B 0.9601 . ?
C3 H3C 0.9599 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 As1 S3 97.88(3) . . ?
S2 As1 S1 99.59(3) . . ?
S3 As1 S1 96.03(3) . . ?
S3 As2 S1 91.30(3) 18_666 . ?
S3 As2 S4 103.16(3) 18_666 . ?
S1 As2 S4 89.46(3) . . ?
S4 As3 S4 101.38(5) . 14_455 ?
S4 As3 S2 80.93(3) . 27_565 ?
S4 As3 S2 94.83(3) 14_455 27_565 ?
S4 As3 S2 94.83(3) . 28_565 ?
S4 As3 S2 80.93(3) 14_455 28_565 ?
S2 As3 S2 173.35(3) 27_565 28_565 ?
As2 S1 As1 94.83(3) . . ?
As1 S2 As3 100.62(3) . 19_666 ?
As2 S3 As1 96.04(3) 30_556 . ?
As3 S4 As2 106.18(4) . . ?
C1 N1 H1A 104.3 . . ?
C1 N1 H1B 114.7 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.3 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 N2 H2A 109.6 . . ?
C2 N2 H2B 109.1 . . ?
H2A N2 H2B 109.5 . . ?
C2 N2 H2C 109.7 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
N1 C1 C3 128.3(15) . . ?
N1 C1 C2 110.4(12) . . ?
C3 C1 C2 111.3(9) . . ?
N1 C1 H1D 100.4 . . ?
C3 C1 H1D 100.8 . . ?
C2 C1 H1D 100.4 . . ?
N2 C2 C1 100.3(7) . . ?
N2 C2 H2D 111.4 . . ?
C1 C2 H2D 110.5 . . ?
N2 C2 H2E 112.0 . . ?
C1 C2 H2E 113.0 . . ?
H2D C2 H2E 109.5 . . ?
C1 C3 H3A 110.2 . . ?
C1 C3 H3B 108.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.6 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S3 As2 S1 As1 -169.15(3) 18_666 . . . ?
S4 As2 S1 As1 -66.00(4) . . . . ?
S2 As1 S1 As2 -137.28(3) . . . . ?
S3 As1 S1 As2 123.66(3) . . . . ?
S3 As1 S2 As3 38.65(3) . . . 19_666 ?
S1 As1 S2 As3 -58.87(3) . . . 19_666 ?
S2 As1 S3 As2 141.62(3) . . . 30_556 ?
S1 As1 S3 As2 -117.79(4) . . . 30_556 ?
S4 As3 S4 As2 -70.03(3) 14_455 . . . ?
S2 As3 S4 As2 -163.17(3) 27_565 . . . ?
S2 As3 S4 As2 11.66(4) 28_565 . . . ?
S3 As2 S4 As3 -96.60(4) 18_666 . . . ?
S1 As2 S4 As3 172.19(3) . . . . ?
N2 N1 C1 C2 4(5) 2 . . 3 ?
N1 N1 C1 C2 3(4) 4 . . 3 ?
C2 N1 C1 C2 -116(2) 2 . . 3 ?
C1 N1 C1 C2 -74(3) 4 . . 3 ?
N2 N1 C1 C1 78(5) 2 . . 4 ?
N1 N1 C1 C1 77(4) 4 . . 4 ?
C2 N1 C1 C1 -41.9(12) 2 . . 4 ?
C2 N1 C1 C1 74(3) 3 . . 4 ?
N2 N1 C1 C2 145(16) 2 . . 4 ?
N1 N1 C1 C2 144(17) 4 . . 4 ?
C2 N1 C1 C2 25(17) 2 . . 4 ?
C1 N1 C1 C2 67(16) 4 . . 4 ?
C2 N1 C1 C2 142(18) 3 . . 4 ?
N2 N1 C1 C2 120(5) 2 . . 2 ?
N1 N1 C1 C2 119(4) 4 . . 2 ?
C1 N1 C1 C2 41.9(12) 4 . . 2 ?
C2 N1 C1 C2 116(2) 3 . . 2 ?
N2 N1 C1 C1 58(6) 2 . . 2 ?
N1 N1 C1 C1 57(6) 4 . . 2 ?
C2 N1 C1 C1 -62(3) 2 . . 2 ?
C1 N1 C1 C1 -20(2) 4 . . 2 ?
C2 N1 C1 C1 54(3) 3 . . 2 ?
N2 N1 C1 C1 118(4) 2 . . 3 ?
N1 N1 C1 C1 117(4) 4 . . 3 ?
C2 N1 C1 C1 -1.9(15) 2 . . 3 ?
C1 N1 C1 C1 39.9(18) 4 . . 3 ?
C2 N1 C1 C1 114(2) 3 . . 3 ?
N1 N1 C1 N2 -0.9(17) 4 . . 2 ?
C2 N1 C1 N2 -120(5) 2 . . 2 ?
C1 N1 C1 N2 -78(5) 4 . . 2 ?
C2 N1 C1 N2 -4(5) 3 . . 2 ?
N2 N1 C1 N1 0.9(17) 2 . . 4 ?
C2 N1 C1 N1 -119(4) 2 . . 4 ?
C1 N1 C1 N1 -77(4) 4 . . 4 ?
C2 N1 C1 N1 -3(4) 3 . . 4 ?
N2 N1 C1 C3 -49(5) 2 . . . ?
N1 N1 C1 C3 -50(5) 4 . . . ?
C2 N1 C1 C3 -169(3) 2 . . . ?
C1 N1 C1 C3 -128(4) 4 . . . ?
C2 N1 C1 C3 -53(2) 3 . . . ?
N2 N1 C1 C2 92(5) 2 . . . ?
N1 N1 C1 C2 92(4) 4 . . . ?
C2 N1 C1 C2 -27.6(16) 2 . . . ?
C1 N1 C1 C2 14.3(15) 4 . . . ?
C2 N1 C1 C2 89(2) 3 . . . ?
N1 N2 C2 C1 -178(5) 2 . . 3 ?
N1 N2 C2 C1 4(5) 3 . . 3 ?
C1 N2 C2 C1 68(2) 2 . . 3 ?
C2 N2 C2 C1 41.0(15) 4 . . 3 ?
N1 N2 C2 C1 135(6) 2 . . 4 ?
N1 N2 C2 C1 -43(6) 3 . . 4 ?
C1 N2 C2 C1 -47(3) 3 . . 4 ?
C1 N2 C2 C1 20.4(18) 2 . . 4 ?
C2 N2 C2 C1 -6(2) 4 . . 4 ?
N1 N2 C2 C1 115(5) 2 . . 2 ?
N1 N2 C2 C1 -64(5) 3 . . 2 ?
C1 N2 C2 C1 -68(2) 3 . . 2 ?
C2 N2 C2 C1 -26.8(12) 4 . . 2 ?
N1 N2 C2 C2 178(5) 2 . . 2 ?
N1 N2 C2 C2 0(5) 3 . . 2 ?
C1 N2 C2 C2 -4.0(14) 3 . . 2 ?
C1 N2 C2 C2 63.8(13) 2 . . 2 ?
C2 N2 C2 C2 37.0(5) 4 . . 2 ?
N1 N2 C2 C3 -97(5) 2 . . 3 ?
N1 N2 C2 C3 85(5) 3 . . 3 ?
C1 N2 C2 C3 80.8(19) 3 . . 3 ?
C1 N2 C2 C3 149(2) 2 . . 3 ?
C2 N2 C2 C3 121.8(19) 4 . . 3 ?
N1 N2 C2 N1 -178(3) 3 . . 2 ?
C1 N2 C2 N1 178(5) 3 . . 2 ?
C1 N2 C2 N1 -115(5) 2 . . 2 ?
C2 N2 C2 N1 -141(5) 4 . . 2 ?
N1 N2 C2 C2 141(5) 2 . . 4 ?
N1 N2 C2 C2 -37(5) 3 . . 4 ?
C1 N2 C2 C2 -41.0(15) 3 . . 4 ?
C1 N2 C2 C2 26.8(12) 2 . . 4 ?
N1 N2 C2 C1 144(4) 2 . . . ?
N1 N2 C2 C1 -34(5) 3 . . . ?
C1 N2 C2 C1 -38.0(17) 3 . . . ?
C1 N2 C2 C1 29.8(19) 2 . . . ?
C2 N2 C2 C1 3.0(10) 4 . . . ?
N1 N2 C2 N1 178(3) 2 . . 3 ?
C1 N2 C2 N1 -4(5) 3 . . 3 ?
C1 N2 C2 N1 64(5) 2 . . 3 ?
C2 N2 C2 N1 37(5) 4 . . 3 ?
N1 N2 C2 C2 120(4) 2 . . 3 ?
N1 N2 C2 C2 -58(5) 3 . . 3 ?
C1 N2 C2 C2 -62.5(18) 3 . . 3 ?
C1 N2 C2 C2 5.4(14) 2 . . 3 ?
C2 N2 C2 C2 -21.5(9) 4 . . 3 ?
C2 C1 C2 C1 -156(5) 3 . . 3 ?
C1 C1 C2 C1 134(4) 4 . . 3 ?
C2 C1 C2 C1 -61(3) 4 . . 3 ?
C2 C1 C2 C1 82(3) 2 . . 3 ?
C1 C1 C2 C1 -100(5) 2 . . 3 ?
N2 C1 C2 C1 127(3) 2 . . 3 ?
N1 C1 C2 C1 112(3) . . . 3 ?
N1 C1 C2 C1 141(3) 4 . . 3 ?
C3 C1 C2 C1 -99(3) . . . 3 ?
C2 C1 C2 C1 70(4) 3 . . 4 ?
C2 C1 C2 C1 165(5) 4 . . 4 ?
C2 C1 C2 C1 -52.4(19) 2 . . 4 ?
C1 C1 C2 C1 126(6) 2 . . 4 ?
C1 C1 C2 C1 -134(4) 3 . . 4 ?
N2 C1 C2 C1 -7(2) 2 . . 4 ?
N1 C1 C2 C1 -22(2) . . . 4 ?
N1 C1 C2 C1 7(3) 4 . . 4 ?
C3 C1 C2 C1 127(4) . . . 4 ?
C2 C1 C2 C1 -57(3) 3 . . 2 ?
C1 C1 C2 C1 -126(6) 4 . . 2 ?
C2 C1 C2 C1 39(2) 4 . . 2 ?
C2 C1 C2 C1 -179(5) 2 . . 2 ?
C1 C1 C2 C1 100(5) 3 . . 2 ?
N2 C1 C2 C1 -133(4) 2 . . 2 ?
N1 C1 C2 C1 -148(4) . . . 2 ?
N1 C1 C2 C1 -119(4) 4 . . 2 ?
C3 C1 C2 C1 0(2) . . . 2 ?
C2 C1 C2 C2 122(4) 3 . . 2 ?
C1 C1 C2 C2 52.4(19) 4 . . 2 ?
C2 C1 C2 C2 -143(4) 4 . . 2 ?
C1 C1 C2 C2 179(5) 2 . . 2 ?
C1 C1 C2 C2 -82(3) 3 . . 2 ?
N2 C1 C2 C2 45.4(17) 2 . . 2 ?
N1 C1 C2 C2 30.6(19) . . . 2 ?
N1 C1 C2 C2 60(2) 4 . . 2 ?
C3 C1 C2 C2 179(3) . . . 2 ?
C2 C1 C2 C3 122(2) 3 . . 3 ?
C1 C1 C2 C3 53(3) 4 . . 3 ?
C2 C1 C2 C3 -142(2) 4 . . 3 ?
C2 C1 C2 C3 0.4(16) 2 . . 3 ?
C1 C1 C2 C3 179(4) 2 . . 3 ?
C1 C1 C2 C3 -81(3) 3 . . 3 ?
N2 C1 C2 C3 45.8(11) 2 . . 3 ?
N1 C1 C2 C3 31.0(15) . . . 3 ?
N1 C1 C2 C3 60.1(14) 4 . . 3 ?
C3 C1 C2 C3 179.7(14) . . . 3 ?
C2 C1 C2 N1 -91(2) 3 . . 2 ?
C1 C1 C2 N1 -161(4) 4 . . 2 ?
C2 C1 C2 N1 4.3(17) 4 . . 2 ?
C2 C1 C2 N1 147(3) 2 . . 2 ?
C1 C1 C2 N1 -34(3) 2 . . 2 ?
C1 C1 C2 N1 65(3) 3 . . 2 ?
N2 C1 C2 N1 -167.8(17) 2 . . 2 ?
N1 C1 C2 N1 177.4(16) . . . 2 ?
N1 C1 C2 N1 -153(2) 4 . . 2 ?
C3 C1 C2 N1 -33.9(16) . . . 2 ?
C2 C1 C2 C2 -95(3) 3 . . 4 ?
C1 C1 C2 C2 -165(5) 4 . . 4 ?
C2 C1 C2 C2 143(4) 2 . . 4 ?
C1 C1 C2 C2 -39(2) 2 . . 4 ?
C1 C1 C2 C2 61(3) 3 . . 4 ?
N2 C1 C2 C2 -172(3) 2 . . 4 ?
N1 C1 C2 C2 173(3) . . . 4 ?
N1 C1 C2 C2 -158(3) 4 . . 4 ?
C3 C1 C2 C2 -38.2(14) . . . 4 ?
C2 C1 C2 N2 -99(2) 3 . . . ?
C1 C1 C2 N2 -169(3) 4 . . . ?
C2 C1 C2 N2 -4.1(14) 4 . . . ?
C2 C1 C2 N2 138(3) 2 . . . ?
C1 C1 C2 N2 -43(3) 2 . . . ?
C1 C1 C2 N2 57(3) 3 . . . ?
N2 C1 C2 N2 -176.2(12) 2 . . . ?
N1 C1 C2 N2 169.1(16) . . . . ?
N1 C1 C2 N2 -161.9(15) 4 . . . ?
C3 C1 C2 N2 -42.3(12) . . . . ?
C2 C1 C2 N1 -106(2) 3 . . 3 ?
C1 C1 C2 N1 -176(3) 4 . . 3 ?
C2 C1 C2 N1 -10.5(16) 4 . . 3 ?
C2 C1 C2 N1 132(3) 2 . . 3 ?
C1 C1 C2 N1 -49(3) 2 . . 3 ?
C1 C1 C2 N1 50(3) 3 . . 3 ?
N2 C1 C2 N1 177.4(15) 2 . . 3 ?
N1 C1 C2 N1 163(2) . . . 3 ?
N1 C1 C2 N1 -168.3(17) 4 . . 3 ?
C3 C1 C2 N1 -48.7(14) . . . 3 ?
C1 C1 C2 C2 -70(4) 4 . . 3 ?
C2 C1 C2 C2 95(3) 4 . . 3 ?
C2 C1 C2 C2 -122(4) 2 . . 3 ?
C1 C1 C2 C2 57(3) 2 . . 3 ?
C1 C1 C2 C2 156(5) 3 . . 3 ?
N2 C1 C2 C2 -77(2) 2 . . 3 ?
N1 C1 C2 C2 -91(3) . . . 3 ?
N1 C1 C2 C2 -62(2) 4 . . 3 ?
C3 C1 C2 C2 57.2(17) . . . 3 ?
C1 C1 C3 C2 -33(2) 4 . . 3 ?
C2 C1 C3 C2 -115(3) 4 . . 3 ?
C2 C1 C3 C2 -72(9) 2 . . 3 ?
C1 C1 C3 C2 -74(2) 2 . . 3 ?
C1 C1 C3 C2 -101(2) 3 . . 3 ?
N2 C1 C3 C2 55(2) 2 . . 3 ?
N1 C1 C3 C2 67(3) . . . 3 ?
N1 C1 C3 C2 45(3) 4 . . 3 ?
C2 C1 C3 C2 -75(2) . . . 3 ?
C2 C1 C3 C2 115(3) 3 . . 4 ?
C1 C1 C3 C2 82.0(11) 4 . . 4 ?
C2 C1 C3 C2 43(9) 2 . . 4 ?
C1 C1 C3 C2 41.0(13) 2 . . 4 ?
C1 C1 C3 C2 14.3(12) 3 . . 4 ?
N2 C1 C3 C2 170(3) 2 . . 4 ?
N1 C1 C3 C2 -178(3) . . . 4 ?
N1 C1 C3 C2 160(2) 4 . . 4 ?
C2 C1 C3 C2 40.7(13) . . . 4 ?
C2 C1 C3 C1 74(2) 3 . . 2 ?
C1 C1 C3 C1 41.0(9) 4 . . 2 ?
C2 C1 C3 C1 -41.0(13) 4 . . 2 ?
C2 C1 C3 C1 2(8) 2 . . 2 ?
C1 C1 C3 C1 -26.7(18) 3 . . 2 ?
N2 C1 C3 C1 129(3) 2 . . 2 ?
N1 C1 C3 C1 141(4) . . . 2 ?
N1 C1 C3 C1 119(3) 4 . . 2 ?
C2 C1 C3 C1 -0.3(15) . . . 2 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A S4 0.90 2.44 3.19(3) 141.2 .
N1 H1A S2 0.90 2.86 3.57(2) 136.5 27_565
N1 H1B S1 0.90 2.38 3.11(2) 138.2 27_565
N2 H2A S1 0.90 2.49 3.341(9) 158.2 24_655
N2 H2B S4 0.90 2.71 3.320(2) 126.5 3
N2 H2C S4 0.90 2.57 3.320(2) 140.7 2

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.75
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.121


data_compound-2-kd4-29g
_database_code_depnum_ccdc_archive 'CCDC 874019'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'As8 S13, 2(H4 N)'
_chemical_formula_sum            'As8 H8 N2 S13'
_chemical_formula_weight         1052.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'


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

_cell_length_a                   17.299(9)
_cell_length_b                   11.951(7)
_cell_length_c                   23.254(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4808(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    123
_cell_measurement_reflns_used    13466
_cell_measurement_theta_min      2.0702
_cell_measurement_theta_max      27.3584

_exptl_crystal_description       sheet
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3952
_exptl_absorpt_coefficient_mu    12.101
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.51236
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         27.34
_reflns_number_total             5415
_reflns_number_gt                4784
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5415
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1475
_refine_ls_wR_factor_gt          0.1398
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.57154(4) -0.07614(6) 0.30837(3) 0.02930(19) Uani 1 1 d . . .
As2 As 0.58400(4) 0.23079(6) 0.32894(3) 0.02997(19) Uani 1 1 d . . .
As3 As 0.57950(4) 0.15357(6) 0.47140(3) 0.03098(19) Uani 1 1 d . . .
As4 As 0.59566(4) -0.13114(6) 0.46185(3) 0.02897(18) Uani 1 1 d . . .
As5 As 0.59366(4) 0.41147(6) 0.21350(3) 0.02892(18) Uani 1 1 d . . .
As6 As 0.58669(4) 0.35132(6) 0.06147(3) 0.02898(18) Uani 1 1 d . . .
As7 As 0.52387(4) 0.62632(6) 0.06002(3) 0.03021(19) Uani 1 1 d . . .
As8 As 0.56169(4) 0.70705(6) 0.19662(3) 0.02908(18) Uani 1 1 d . . .
S1 S 0.64148(12) 0.07943(14) 0.28645(8) 0.0370(4) Uani 1 1 d . . .
S2 S 0.64865(11) -0.16823(15) 0.37307(8) 0.0353(4) Uani 1 1 d . . .
S3 S 0.63906(11) -0.15159(14) 0.23188(8) 0.0339(4) Uani 1 1 d . . .
S4 S 0.65470(11) 0.25777(14) 0.40893(7) 0.0333(4) Uani 1 1 d . . .
S5 S 0.67474(10) 0.33808(15) 0.28202(8) 0.0345(4) Uani 1 1 d . . .
S6 S 0.67030(10) 0.01519(14) 0.49014(8) 0.0316(4) Uani 1 1 d . . .
S7 S 0.50320(10) 0.06638(16) 0.41070(8) 0.0370(4) Uani 1 1 d . . .
S8 S 0.66742(11) 0.33937(15) 0.14001(8) 0.0352(4) Uani 1 1 d . . .
S9 S 0.65109(11) 0.58023(14) 0.22806(8) 0.0363(4) Uani 1 1 d . . .
S10 S 0.62096(12) 0.51729(15) 0.02150(9) 0.0403(4) Uani 1 1 d . . .
S11 S 0.67812(11) 0.25768(15) 0.00647(8) 0.0358(4) Uani 1 1 d . . .
S12 S 0.60092(13) 0.75460(16) 0.10779(8) 0.0410(5) Uani 1 1 d . . .
S13 S 0.48698(10) 0.51905(14) 0.13149(8) 0.0324(4) Uani 1 1 d . . .
N1 N 0.2982(4) 0.5497(5) 0.1191(3) 0.0426(15) Uani 1 1 d . . .
H1 H 0.3466 0.5259 0.1154 0.064 Uiso 1 1 d R . .
H2 H 0.2663 0.4915 0.1222 0.064 Uiso 1 1 d R . .
H3 H 0.2952 0.5903 0.1511 0.064 Uiso 1 1 d R . .
H4 H 0.2854 0.5920 0.0891 0.064 Uiso 1 1 d R . .
N2 N 0.6939(5) 0.0539(6) 0.1305(3) 0.058(2) Uani 1 1 d . . .
H5 H 0.6647 0.0390 0.0999 0.087 Uiso 1 1 d R . .
H6 H 0.7436 0.0479 0.1210 0.087 Uiso 1 1 d R . .
H7 H 0.6849 0.1235 0.1424 0.087 Uiso 1 1 d R . .
H8 H 0.6832 0.0060 0.1587 0.087 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
As1 0.0309(4) 0.0282(4) 0.0288(4) -0.0014(3) -0.0039(3) -0.0018(3)
As2 0.0329(4) 0.0291(4) 0.0279(4) 0.0021(3) -0.0027(3) 0.0026(3)
As3 0.0349(4) 0.0334(4) 0.0246(4) -0.0025(3) 0.0041(3) 0.0028(3)
As4 0.0306(4) 0.0300(4) 0.0263(4) 0.0035(3) 0.0019(3) -0.0036(3)
As5 0.0330(4) 0.0297(4) 0.0241(4) 0.0025(3) 0.0006(3) -0.0021(3)
As6 0.0344(4) 0.0280(4) 0.0245(4) -0.0031(3) -0.0011(3) -0.0013(3)
As7 0.0354(4) 0.0285(3) 0.0267(4) -0.0005(3) -0.0061(3) 0.0012(3)
As8 0.0335(4) 0.0289(4) 0.0248(4) -0.0024(3) 0.0005(3) 0.0034(3)
S1 0.0500(11) 0.0279(8) 0.0329(10) -0.0028(7) 0.0100(8) -0.0028(7)
S2 0.0437(10) 0.0368(9) 0.0252(9) 0.0027(7) 0.0006(7) 0.0104(8)
S3 0.0388(9) 0.0332(9) 0.0295(10) -0.0083(7) 0.0020(7) -0.0038(7)
S4 0.0417(9) 0.0301(8) 0.0280(9) 0.0018(7) -0.0039(7) -0.0060(7)
S5 0.0374(9) 0.0340(9) 0.0320(10) 0.0089(7) -0.0039(7) -0.0039(7)
S6 0.0328(9) 0.0290(8) 0.0331(10) 0.0029(7) -0.0041(7) -0.0034(6)
S7 0.0278(8) 0.0458(10) 0.0375(11) -0.0012(8) -0.0003(7) -0.0005(7)
S8 0.0395(10) 0.0394(9) 0.0265(9) -0.0060(7) -0.0039(7) 0.0052(7)
S9 0.0425(10) 0.0271(8) 0.0394(11) -0.0007(7) -0.0111(8) 0.0026(7)
S10 0.0534(11) 0.0289(9) 0.0385(11) 0.0017(7) 0.0152(9) 0.0002(8)
S11 0.0355(9) 0.0365(9) 0.0356(10) -0.0112(7) 0.0034(7) -0.0019(7)
S12 0.0626(12) 0.0369(10) 0.0235(10) -0.0002(7) -0.0009(8) -0.0171(9)
S13 0.0292(8) 0.0341(9) 0.0340(10) 0.0041(7) 0.0000(7) -0.0008(6)
N1 0.041(3) 0.040(3) 0.047(4) 0.002(3) -0.009(3) 0.001(3)
N2 0.073(5) 0.052(4) 0.048(5) 0.001(3) -0.020(4) 0.014(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 S1 2.276(2) . ?
As1 S2 2.292(2) . ?
As1 S3 2.311(2) . ?
As2 S4 2.249(2) . ?
As2 S1 2.288(2) . ?
As2 S5 2.302(2) . ?
As3 S7 2.195(2) . ?
As3 S4 2.314(2) . ?
As3 S6 2.322(2) . ?
As4 S6 2.271(2) . ?
As4 S2 2.302(2) . ?
As4 S11 2.323(2) 7_556 ?
As5 S9 2.274(2) . ?
As5 S5 2.297(2) . ?
As5 S8 2.300(2) . ?
As6 S10 2.269(2) . ?
As6 S8 2.304(2) . ?
As6 S11 2.322(2) . ?
As7 S13 2.194(2) . ?
As7 S10 2.307(2) . ?
As7 S12 2.315(2) . ?
As8 S12 2.247(2) . ?
As8 S9 2.286(2) . ?
As8 S3 2.306(2) 1_565 ?
S3 As8 2.306(2) 1_545 ?
S11 As4 2.323(2) 7 ?
N1 H1 0.8900 . ?
N1 H2 0.8900 . ?
N1 H3 0.8900 . ?
N1 H4 0.8900 . ?
N2 H5 0.8900 . ?
N2 H6 0.8899 . ?
N2 H7 0.8900 . ?
N2 H8 0.8901 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 As1 S2 103.29(8) . . ?
S1 As1 S3 82.97(7) . . ?
S2 As1 S3 91.36(8) . . ?
S4 As2 S1 103.54(8) . . ?
S4 As2 S5 86.64(7) . . ?
S1 As2 S5 86.53(8) . . ?
S7 As3 S4 100.94(8) . . ?
S7 As3 S6 100.92(8) . . ?
S4 As3 S6 96.94(8) . . ?
S6 As4 S2 100.47(7) . . ?
S6 As4 S11 91.30(8) . 7_556 ?
S2 As4 S11 91.76(7) . 7_556 ?
S9 As5 S5 88.20(7) . . ?
S9 As5 S8 101.57(8) . . ?
S5 As5 S8 91.93(8) . . ?
S10 As6 S8 102.75(8) . . ?
S10 As6 S11 91.02(8) . . ?
S8 As6 S11 89.65(8) . . ?
S13 As7 S10 100.13(8) . . ?
S13 As7 S12 101.01(8) . . ?
S10 As7 S12 98.11(9) . . ?
S12 As8 S9 104.92(9) . . ?
S12 As8 S3 88.07(7) . 1_565 ?
S9 As8 S3 88.81(8) . 1_565 ?
As1 S1 As2 108.54(9) . . ?
As1 S2 As4 105.34(8) . . ?
As8 S3 As1 105.43(8) 1_545 . ?
As2 S4 As3 97.83(8) . . ?
As5 S5 As2 97.19(8) . . ?
As4 S6 As3 96.28(8) . . ?
As5 S8 As6 103.27(8) . . ?
As5 S9 As8 104.17(8) . . ?
As6 S10 As7 98.31(8) . . ?
As6 S11 As4 98.14(8) . 7 ?
As8 S12 As7 95.72(8) . . ?
H1 N1 H2 110.0 . . ?
H1 N1 H3 108.1 . . ?
H2 N1 H3 108.8 . . ?
H1 N1 H4 109.8 . . ?
H2 N1 H4 110.7 . . ?
H3 N1 H4 109.4 . . ?
H5 N2 H6 109.4 . . ?
H5 N2 H7 109.6 . . ?
H6 N2 H7 108.7 . . ?
H5 N2 H8 110.0 . . ?
H6 N2 H8 109.5 . . ?
H7 N2 H8 109.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 As1 S1 As2 -107.40(9) . . . . ?
S3 As1 S1 As2 162.86(9) . . . . ?
S4 As2 S1 As1 99.15(9) . . . . ?
S5 As2 S1 As1 -175.16(9) . . . . ?
S1 As1 S2 As4 101.96(9) . . . . ?
S3 As1 S2 As4 -174.94(8) . . . . ?
S6 As4 S2 As1 -96.25(9) . . . . ?
S11 As4 S2 As1 172.10(8) 7_556 . . . ?
S1 As1 S3 As8 -154.00(9) . . . 1_545 ?
S2 As1 S3 As8 102.78(9) . . . 1_545 ?
S1 As2 S4 As3 -93.45(9) . . . . ?
S5 As2 S4 As3 -179.06(7) . . . . ?
S7 As3 S4 As2 11.71(8) . . . . ?
S6 As3 S4 As2 114.29(8) . . . . ?
S9 As5 S5 As2 137.02(8) . . . . ?
S8 As5 S5 As2 -121.46(8) . . . . ?
S4 As2 S5 As5 -150.06(8) . . . . ?
S1 As2 S5 As5 106.14(8) . . . . ?
S2 As4 S6 As3 102.91(7) . . . . ?
S11 As4 S6 As3 -165.07(7) 7_556 . . . ?
S7 As3 S6 As4 -20.51(8) . . . . ?
S4 As3 S6 As4 -123.11(7) . . . . ?
S9 As5 S8 As6 -107.20(8) . . . . ?
S5 As5 S8 As6 164.25(8) . . . . ?
S10 As6 S8 As5 94.30(9) . . . . ?
S11 As6 S8 As5 -174.74(8) . . . . ?
S5 As5 S9 As8 -157.62(8) . . . . ?
S8 As5 S9 As8 110.78(9) . . . . ?
S12 As8 S9 As5 -99.60(9) . . . . ?
S3 As8 S9 As5 172.71(8) 1_565 . . . ?
S8 As6 S10 As7 -98.14(9) . . . . ?
S11 As6 S10 As7 171.99(8) . . . . ?
S13 As7 S10 As6 18.73(9) . . . . ?
S12 As7 S10 As6 121.53(8) . . . . ?
S10 As6 S11 As4 -123.33(8) . . . 7 ?
S8 As6 S11 As4 133.93(8) . . . 7 ?
S9 As8 S12 As7 94.67(9) . . . . ?
S3 As8 S12 As7 -177.07(8) 1_565 . . . ?
S13 As7 S12 As8 -13.18(9) . . . . ?
S10 As7 S12 As8 -115.23(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 S13 0.89 2.46 3.300(7) 157.9 .
N1 H2 S2 0.89 2.79 3.675(7) 171.2 6_566
N1 H3 S9 0.89 2.96 3.678(6) 138.9 3_655
N1 H4 S6 0.89 2.86 3.394(6) 119.7 6_566
N1 H4 S11 0.89 2.93 3.742(6) 153.0 5_665
N1 H4 S4 0.89 3.01 3.573(7) 123.3 6_566
N2 H5 S6 0.89 2.64 3.391(7) 143.4 7
N2 H5 S7 0.89 2.93 3.545(8) 127.3 3_655
N2 H6 S8 0.89 2.96 3.518(7) 122.1 8_755
N2 H7 S8 0.89 2.60 3.449(7) 160.3 .
N2 H8 S3 0.89 2.65 3.534(8) 171.9 .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.34
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.682
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.217