# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_kappa-(ET)2I3-100K
_database_code_depnum_ccdc_archive 'CCDC 1016190'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (ET)2I3
_chemical_formula_moiety         '2(C10 H8 S8), (I3)'
_chemical_formula_sum            'C20 H16 I3 S16'
_chemical_formula_weight         1149.99

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   16.2595(10)
_cell_length_b                   8.4332(5)
_cell_length_c                   12.7668(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.0910(10)
_cell_angle_gamma                90.00
_cell_volume                     1654.30(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'hexagonal thick plate'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1102
_exptl_absorpt_coefficient_mu    3.862
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.2483
_exptl_absorpt_correction_T_max  0.6337
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
 kappa polymorph
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8709
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3579
_reflns_number_gt                3488
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0178P)²+1.1648P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3579
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0152
_refine_ls_wR_factor_ref         0.0383
_refine_ls_wR_factor_gt          0.0380
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_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
C1 C 0.46514(10) 0.13709(19) 0.40275(13) 0.0118(3) Uani 1 1 d . . .
C2 C 0.53695(10) 0.13714(19) 0.36991(13) 0.0114(3) Uani 1 1 d . . .
C3 C 0.35025(11) 0.21898(19) 0.49070(14) 0.0126(3) Uani 1 1 d . . .
C4 C 0.31126(11) 0.10585(19) 0.41628(14) 0.0131(3) Uani 1 1 d . . .
C5 C 0.68524(10) 0.20880(19) 0.34835(13) 0.0116(3) Uani 1 1 d . . .
C6 C 0.65224(10) 0.09161(19) 0.27426(13) 0.0115(3) Uani 1 1 d . . .
C7 C 0.20837(12) 0.2256(2) 0.56004(16) 0.0194(4) Uani 1 1 d . . .
H7A H 0.2238 0.1246 0.6030 0.023 Uiso 1 1 calc R . .
H7B H 0.1716 0.2898 0.5935 0.023 Uiso 1 1 calc R . .
C8 C 0.15548(12) 0.1866(2) 0.44108(15) 0.0189(3) Uani 1 1 d . . .
H8A H 0.1475 0.2855 0.3957 0.023 Uiso 1 1 calc R . .
H8B H 0.0965 0.1493 0.4387 0.023 Uiso 1 1 calc R . .
C9 C 0.84258(11) 0.1737(2) 0.31802(14) 0.0155(3) Uani 1 1 d . . .
H9A H 0.8989 0.2235 0.3202 0.019 Uiso 1 1 calc R . .
H9B H 0.8564 0.0773 0.3663 0.019 Uiso 1 1 calc R . .
C10 C 0.79353(12) 0.1231(2) 0.19970(15) 0.0181(3) Uani 1 1 d . . .
H10A H 0.8343 0.0630 0.1704 0.022 Uiso 1 1 calc R . .
H10B H 0.7751 0.2205 0.1532 0.022 Uiso 1 1 calc R . .
S1 S 0.45872(3) 0.26434(5) 0.50734(3) 0.01311(8) Uani 1 1 d . . .
S2 S 0.37533(3) 0.01502(5) 0.34616(3) 0.01230(8) Uani 1 1 d . . .
S3 S 0.62266(3) 0.26718(5) 0.43004(3) 0.01260(8) Uani 1 1 d . . .
S4 S 0.55099(3) 0.01249(5) 0.26821(3) 0.01240(8) Uani 1 1 d . . .
S5 S 0.30688(3) 0.33345(5) 0.57347(4) 0.01766(9) Uani 1 1 d . . .
S6 S 0.20457(3) 0.03668(6) 0.37926(5) 0.02470(11) Uani 1 1 d . . .
S7 S 0.78275(3) 0.31228(5) 0.37396(3) 0.01417(8) Uani 1 1 d . . .
S8 S 0.69831(3) 0.00158(5) 0.18349(3) 0.01523(9) Uani 1 1 d . . .
I1 I 0.0000 0.0000 0.0000 0.01603(5) Uani 1 2 d S . .
I2 I -0.000513(7) 0.279309(15) 0.137295(10) 0.02076(4) Uani 1 1 d . . .

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
C1 0.0116(7) 0.0121(7) 0.0109(7) -0.0008(6) 0.0025(6) -0.0010(6)
C2 0.0115(7) 0.0110(7) 0.0109(7) -0.0008(6) 0.0025(6) -0.0013(6)
C3 0.0110(8) 0.0128(8) 0.0156(8) 0.0010(6) 0.0066(6) 0.0008(6)
C4 0.0108(7) 0.0119(7) 0.0176(8) 0.0008(6) 0.0059(6) 0.0007(6)
C5 0.0099(7) 0.0129(7) 0.0120(7) 0.0002(6) 0.0034(6) -0.0003(6)
C6 0.0101(7) 0.0130(7) 0.0116(7) 0.0006(6) 0.0040(6) -0.0004(6)
C7 0.0147(8) 0.0237(9) 0.0228(9) 0.0062(7) 0.0105(7) 0.0009(7)
C8 0.0145(8) 0.0193(8) 0.0250(9) 0.0005(7) 0.0094(7) 0.0040(7)
C9 0.0097(7) 0.0161(8) 0.0215(8) -0.0030(7) 0.0059(6) 0.0001(6)
C10 0.0197(8) 0.0181(8) 0.0205(8) -0.0050(7) 0.0119(7) -0.0059(7)
S1 0.01040(19) 0.01456(19) 0.01432(18) -0.00399(14) 0.00399(15) -0.00127(14)
S2 0.01017(18) 0.01394(19) 0.01283(18) -0.00261(14) 0.00381(15) -0.00216(14)
S3 0.01076(19) 0.01337(18) 0.01426(19) -0.00412(14) 0.00490(15) -0.00257(14)
S4 0.01220(19) 0.01320(19) 0.01232(18) -0.00293(14) 0.00473(15) -0.00365(14)
S5 0.0188(2) 0.0155(2) 0.0233(2) -0.00422(16) 0.01329(17) -0.00119(16)
S6 0.0118(2) 0.0190(2) 0.0451(3) -0.0133(2) 0.0118(2) -0.00447(17)
S7 0.01011(18) 0.01453(19) 0.01843(19) -0.00507(15) 0.00541(15) -0.00305(15)
S8 0.0157(2) 0.0169(2) 0.01493(19) -0.00567(15) 0.00760(16) -0.00382(15)
I1 0.00958(8) 0.01736(8) 0.02043(8) 0.00532(6) 0.00392(6) 0.00093(5)
I2 0.01423(7) 0.02462(7) 0.02419(7) -0.00082(4) 0.00733(5) 0.00050(4)

_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp2 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
C1 C2 1.363(2) . ?
C1 S2 1.7390(16) . ?
C1 S1 1.7427(16) . ?
C2 S3 1.7419(16) . ?
C2 S4 1.7427(16) . ?
C3 C4 1.349(2) . ?
C3 S5 1.7417(17) . ?
C3 S1 1.7484(17) . ?
C4 S6 1.7426(17) . ?
C4 S2 1.7560(17) . ?
C5 C6 1.352(2) . ?
C5 S7 1.7444(17) . ?
C5 S3 1.7492(17) . ?
C6 S8 1.7459(17) . ?
C6 S4 1.7545(16) . ?
C7 C8 1.517(3) . ?
C7 S5 1.8006(19) . ?
C7 H7A 1.0000 . ?
C7 H7B 1.0000 . ?
C8 S6 1.8082(18) . ?
C8 H8A 1.0000 . ?
C8 H8B 1.0000 . ?
C9 C10 1.520(2) . ?
C9 S7 1.8103(17) . ?
C9 H9A 1.0000 . ?
C9 H9B 1.0000 . ?
C10 S8 1.8113(18) . ?
C10 H10A 1.0000 . ?
C10 H10B 1.0000 . ?
I1 I2 2.93773(18) . ?
I1 I2 2.93776(18) 3 ?

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
C2 C1 S2 124.03(13) . . ?
C2 C1 S1 120.49(12) . . ?
S2 C1 S1 115.48(9) . . ?
C1 C2 S3 120.45(12) . . ?
C1 C2 S4 124.25(13) . . ?
S3 C2 S4 115.29(9) . . ?
C4 C3 S5 128.97(13) . . ?
C4 C3 S1 117.59(13) . . ?
S5 C3 S1 113.42(9) . . ?
C3 C4 S6 128.63(13) . . ?
C3 C4 S2 116.55(13) . . ?
S6 C4 S2 114.82(9) . . ?
C6 C5 S7 128.71(13) . . ?
C6 C5 S3 116.60(13) . . ?
S7 C5 S3 114.69(9) . . ?
C5 C6 S8 128.61(13) . . ?
C5 C6 S4 117.44(13) . . ?
S8 C6 S4 113.92(9) . . ?
C8 C7 S5 113.60(13) . . ?
C8 C7 H7A 108.8 . . ?
S5 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
S5 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 S6 113.71(13) . . ?
C7 C8 H8A 108.8 . . ?
S6 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
S6 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 S7 113.45(12) . . ?
C10 C9 H9A 108.9 . . ?
S7 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
S7 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 S8 115.04(12) . . ?
C9 C10 H10A 108.5 . . ?
S8 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
S8 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C1 S1 C3 94.76(8) . . ?
C1 S2 C4 95.02(8) . . ?
C2 S3 C5 95.60(8) . . ?
C2 S4 C6 95.02(8) . . ?
C3 S5 C7 100.74(8) . . ?
C4 S6 C8 100.95(8) . . ?
C5 S7 C9 100.13(8) . . ?
C6 S8 C10 102.38(8) . . ?
I2 I1 I2 180.0 . 3 ?

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 C1 C2 S3 178.67(9) . . . . ?
S1 C1 C2 S3 -1.3(2) . . . . ?
S2 C1 C2 S4 -1.3(2) . . . . ?
S1 C1 C2 S4 178.74(9) . . . . ?
S5 C3 C4 S6 -0.4(3) . . . . ?
S1 C3 C4 S6 -178.85(10) . . . . ?
S5 C3 C4 S2 179.45(10) . . . . ?
S1 C3 C4 S2 0.96(19) . . . . ?
S7 C5 C6 S8 2.3(2) . . . . ?
S3 C5 C6 S8 -177.99(10) . . . . ?
S7 C5 C6 S4 -179.46(10) . . . . ?
S3 C5 C6 S4 0.21(18) . . . . ?
S5 C7 C8 S6 71.07(16) . . . . ?
S7 C9 C10 S8 -68.28(16) . . . . ?
C2 C1 S1 C3 172.68(14) . . . . ?
S2 C1 S1 C3 -7.27(10) . . . . ?
C4 C3 S1 C1 3.77(15) . . . . ?
S5 C3 S1 C1 -174.95(9) . . . . ?
C2 C1 S2 C4 -172.26(15) . . . . ?
S1 C1 S2 C4 7.68(10) . . . . ?
C3 C4 S2 C1 -5.16(14) . . . . ?
S6 C4 S2 C1 174.67(10) . . . . ?
C1 C2 S3 C5 -177.91(14) . . . . ?
S4 C2 S3 C5 2.09(10) . . . . ?
C6 C5 S3 C2 -1.38(14) . . . . ?
S7 C5 S3 C2 178.35(9) . . . . ?
C1 C2 S4 C6 178.01(15) . . . . ?
S3 C2 S4 C6 -1.99(10) . . . . ?
C5 C6 S4 C2 1.07(14) . . . . ?
S8 C6 S4 C2 179.53(9) . . . . ?
C4 C3 S5 C7 14.43(18) . . . . ?
S1 C3 S5 C7 -167.03(9) . . . . ?
C8 C7 S5 C3 -48.80(15) . . . . ?
C3 C4 S6 C8 12.94(18) . . . . ?
S2 C4 S6 C8 -166.87(10) . . . . ?
C7 C8 S6 C4 -47.37(15) . . . . ?
C6 C5 S7 C9 -21.14(17) . . . . ?
S3 C5 S7 C9 159.17(9) . . . . ?
C10 C9 S7 C5 52.82(14) . . . . ?
C5 C6 S8 C10 -7.74(18) . . . . ?
S4 C6 S8 C10 174.01(9) . . . . ?
C9 C10 S8 C6 40.54(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.099
_exptl_crystal_preparation       'Magnetic properties, electronic property'

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_kappa-(ET)2I3-150K
_database_code_depnum_ccdc_archive 'CCDC 1016191'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (ET)2I3
_chemical_formula_moiety         '2(C10 H8 S8), (I3)'
_chemical_formula_sum            'C20 H16 I3 S16'
_chemical_formula_weight         1149.99

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   16.2944(10)
_cell_length_b                   8.4439(5)
_cell_length_c                   12.7917(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.9300(10)
_cell_angle_gamma                90.00
_cell_volume                     1664.80(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'hexagonal thick plate'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1102
_exptl_absorpt_coefficient_mu    3.837
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2499
_exptl_absorpt_correction_T_max  0.6353
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
 kappa polymorph
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8784
_diffrn_reflns_av_R_equivalents  0.0126
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3592
_reflns_number_gt                3444
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0168P)²+1.5694P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00428(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3592
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0155
_refine_ls_wR_factor_ref         0.0396
_refine_ls_wR_factor_gt          0.0388
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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
C1 C 0.46530(11) 0.1375(2) 0.40256(14) 0.0167(3) Uani 1 1 d . . .
C2 C 0.53700(11) 0.1376(2) 0.37014(14) 0.0163(3) Uani 1 1 d . . .
C3 C 0.35017(11) 0.2190(2) 0.49002(15) 0.0175(3) Uani 1 1 d . . .
C4 C 0.31162(11) 0.1061(2) 0.41569(15) 0.0183(3) Uani 1 1 d . . .
C5 C 0.68505(11) 0.2087(2) 0.34890(14) 0.0164(3) Uani 1 1 d . . .
C6 C 0.65248(11) 0.0915(2) 0.27512(14) 0.0163(3) Uani 1 1 d . . .
C7 C 0.20839(13) 0.2252(3) 0.55864(18) 0.0288(4) Uani 1 1 d . . .
H7A H 0.2235 0.1243 0.6016 0.035 Uiso 1 1 calc R . .
H7B H 0.1716 0.2895 0.5919 0.035 Uiso 1 1 calc R . .
C8 C 0.15609(13) 0.1861(3) 0.44064(18) 0.0286(4) Uani 1 1 d . . .
H8A H 0.1477 0.2852 0.3955 0.034 Uiso 1 1 calc R . .
H8B H 0.0975 0.1480 0.4386 0.034 Uiso 1 1 calc R . .
C9 C 0.84201(12) 0.1747(2) 0.31775(16) 0.0231(4) Uani 1 1 d . . .
H9A H 0.8978 0.2253 0.3192 0.028 Uiso 1 1 calc R . .
H9B H 0.8565 0.0783 0.3657 0.028 Uiso 1 1 calc R . .
C10 C 0.79286(13) 0.1243(2) 0.20036(16) 0.0261(4) Uani 1 1 d . . .
H10A H 0.8335 0.0652 0.1704 0.031 Uiso 1 1 calc R . .
H10B H 0.7739 0.2215 0.1542 0.031 Uiso 1 1 calc R . .
S1 S 0.45835(3) 0.26431(5) 0.50695(4) 0.01907(9) Uani 1 1 d . . .
S2 S 0.37583(3) 0.01580(5) 0.34599(4) 0.01779(9) Uani 1 1 d . . .
S3 S 0.62230(3) 0.26767(5) 0.42980(4) 0.01835(9) Uani 1 1 d . . .
S4 S 0.55126(3) 0.01330(5) 0.26873(4) 0.01800(9) Uani 1 1 d . . .
S5 S 0.30660(3) 0.33244(6) 0.57268(4) 0.02588(11) Uani 1 1 d . . .
S6 S 0.20524(3) 0.03779(7) 0.37811(6) 0.03588(14) Uani 1 1 d . . .
S7 S 0.78245(3) 0.31156(5) 0.37478(4) 0.02107(10) Uani 1 1 d . . .
S8 S 0.69870(3) 0.00165(6) 0.18488(4) 0.02311(10) Uani 1 1 d . . .
I1 I 0.0000 0.0000 0.0000 0.02488(6) Uani 1 2 d S . .
I2 I -0.000338(8) 0.278465(18) 0.137471(12) 0.03201(5) Uani 1 1 d . . .

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
C1 0.0156(8) 0.0170(8) 0.0168(8) -0.0007(6) 0.0043(6) -0.0017(6)
C2 0.0154(8) 0.0163(8) 0.0163(8) -0.0012(6) 0.0040(6) -0.0021(6)
C3 0.0158(8) 0.0173(8) 0.0216(8) 0.0013(6) 0.0089(7) 0.0013(6)
C4 0.0150(8) 0.0164(8) 0.0247(9) 0.0010(7) 0.0081(7) 0.0007(6)
C5 0.0136(8) 0.0180(8) 0.0177(8) 0.0001(6) 0.0053(6) -0.0005(6)
C6 0.0143(8) 0.0186(8) 0.0166(8) -0.0001(6) 0.0058(6) -0.0013(6)
C7 0.0224(10) 0.0347(11) 0.0342(11) 0.0073(8) 0.0159(8) 0.0014(8)
C8 0.0213(9) 0.0302(10) 0.0372(11) 0.0005(9) 0.0134(8) 0.0051(8)
C9 0.0141(8) 0.0238(9) 0.0323(10) -0.0052(8) 0.0089(7) 0.0000(7)
C10 0.0279(10) 0.0262(10) 0.0299(10) -0.0066(8) 0.0173(8) -0.0082(8)
S1 0.0150(2) 0.0210(2) 0.0212(2) -0.00575(16) 0.00589(16) -0.00190(16)
S2 0.0146(2) 0.0201(2) 0.0188(2) -0.00363(15) 0.00555(16) -0.00325(15)
S3 0.0155(2) 0.0195(2) 0.0210(2) -0.00614(16) 0.00723(16) -0.00388(16)
S4 0.0174(2) 0.0193(2) 0.0181(2) -0.00432(15) 0.00678(16) -0.00519(16)
S5 0.0275(2) 0.0228(2) 0.0343(3) -0.00642(19) 0.0196(2) -0.00204(19)
S6 0.0167(2) 0.0284(3) 0.0650(4) -0.0194(3) 0.0167(2) -0.00653(19)
S7 0.0148(2) 0.0218(2) 0.0277(2) -0.00787(17) 0.00851(17) -0.00473(16)
S8 0.0237(2) 0.0255(2) 0.0235(2) -0.00922(17) 0.01230(18) -0.00619(18)
I1 0.01437(9) 0.02701(10) 0.03237(10) 0.00890(7) 0.00633(7) 0.00147(6)
I2 0.02122(8) 0.03814(9) 0.03802(9) -0.00084(6) 0.01144(6) 0.00070(5)

_geom_special_details            
; 
The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp2 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
C1 C2 1.361(2) . ?
C1 S2 1.7379(17) . ?
C1 S1 1.7437(17) . ?
C2 S3 1.7412(17) . ?
C2 S4 1.7420(17) . ?
C3 C4 1.349(3) . ?
C3 S5 1.7397(18) . ?
C3 S1 1.7474(18) . ?
C4 S6 1.7401(18) . ?
C4 S2 1.7540(18) . ?
C5 C6 1.352(2) . ?
C5 S7 1.7440(17) . ?
C5 S3 1.7467(18) . ?
C6 S8 1.7432(17) . ?
C6 S4 1.7536(17) . ?
C7 C8 1.510(3) . ?
C7 S5 1.796(2) . ?
C7 H7A 1.0000 . ?
C7 H7B 1.0000 . ?
C8 S6 1.807(2) . ?
C8 H8A 1.0000 . ?
C8 H8B 1.0000 . ?
C9 C10 1.516(3) . ?
C9 S7 1.8083(19) . ?
C9 H9A 1.0000 . ?
C9 H9B 1.0000 . ?
C10 S8 1.8078(19) . ?
C10 H10A 1.0000 . ?
C10 H10B 1.0000 . ?
I1 I2 2.9372(2) . ?
I1 I2 2.93727(19) 3 ?

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
C2 C1 S2 124.11(13) . . ?
C2 C1 S1 120.56(13) . . ?
S2 C1 S1 115.33(10) . . ?
C1 C2 S3 120.61(13) . . ?
C1 C2 S4 124.17(13) . . ?
S3 C2 S4 115.22(10) . . ?
C4 C3 S5 128.97(14) . . ?
C4 C3 S1 117.54(13) . . ?
S5 C3 S1 113.47(10) . . ?
C3 C4 S6 128.56(14) . . ?
C3 C4 S2 116.58(13) . . ?
S6 C4 S2 114.85(10) . . ?
C6 C5 S7 128.62(14) . . ?
C6 C5 S3 116.72(13) . . ?
S7 C5 S3 114.66(10) . . ?
C5 C6 S8 128.66(14) . . ?
C5 C6 S4 117.29(13) . . ?
S8 C6 S4 114.03(10) . . ?
C8 C7 S5 113.94(14) . . ?
C8 C7 H7A 108.8 . . ?
S5 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
S5 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 S6 113.99(14) . . ?
C7 C8 H8A 108.8 . . ?
S6 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
S6 C8 H8B 108.8 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 S7 113.51(14) . . ?
C10 C9 H9A 108.9 . . ?
S7 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
S7 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 S8 115.23(13) . . ?
C9 C10 H10A 108.5 . . ?
S8 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
S8 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C1 S1 C3 94.83(8) . . ?
C1 S2 C4 95.13(8) . . ?
C2 S3 C5 95.63(8) . . ?
C2 S4 C6 95.11(8) . . ?
C3 S5 C7 100.82(9) . . ?
C4 S6 C8 101.10(9) . . ?
C5 S7 C9 100.34(9) . . ?
C6 S8 C10 102.24(9) . . ?
I2 I1 I2 180.0 . 3 ?

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 C1 C2 S3 178.45(10) . . . . ?
S1 C1 C2 S3 -1.6(2) . . . . ?
S2 C1 C2 S4 -1.3(2) . . . . ?
S1 C1 C2 S4 178.73(10) . . . . ?
S5 C3 C4 S6 0.2(3) . . . . ?
S1 C3 C4 S6 -178.55(11) . . . . ?
S5 C3 C4 S2 179.68(11) . . . . ?
S1 C3 C4 S2 0.9(2) . . . . ?
S7 C5 C6 S8 2.0(3) . . . . ?
S3 C5 C6 S8 -178.25(11) . . . . ?
S7 C5 C6 S4 -179.44(10) . . . . ?
S3 C5 C6 S4 0.33(19) . . . . ?
S5 C7 C8 S6 70.43(19) . . . . ?
S7 C9 C10 S8 -68.27(18) . . . . ?
C2 C1 S1 C3 172.71(15) . . . . ?
S2 C1 S1 C3 -7.29(11) . . . . ?
C4 C3 S1 C1 3.82(16) . . . . ?
S5 C3 S1 C1 -175.13(10) . . . . ?
C2 C1 S2 C4 -172.31(16) . . . . ?
S1 C1 S2 C4 7.69(11) . . . . ?
C3 C4 S2 C1 -5.16(15) . . . . ?
S6 C4 S2 C1 174.38(11) . . . . ?
C1 C2 S3 C5 -178.03(15) . . . . ?
S4 C2 S3 C5 1.71(11) . . . . ?
C6 C5 S3 C2 -1.22(15) . . . . ?
S7 C5 S3 C2 178.58(10) . . . . ?
C1 C2 S4 C6 178.17(16) . . . . ?
S3 C2 S4 C6 -1.57(11) . . . . ?
C5 C6 S4 C2 0.75(15) . . . . ?
S8 C6 S4 C2 179.54(10) . . . . ?
C4 C3 S5 C7 14.08(19) . . . . ?
S1 C3 S5 C7 -167.12(10) . . . . ?
C8 C7 S5 C3 -48.50(17) . . . . ?
C3 C4 S6 C8 12.2(2) . . . . ?
S2 C4 S6 C8 -167.27(11) . . . . ?
C7 C8 S6 C4 -46.63(17) . . . . ?
C6 C5 S7 C9 -20.19(19) . . . . ?
S3 C5 S7 C9 160.03(10) . . . . ?
C10 C9 S7 C5 52.01(16) . . . . ?
C5 C6 S8 C10 -8.15(19) . . . . ?
S4 C6 S8 C10 173.22(10) . . . . ?
C9 C10 S8 C6 41.16(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.086
_exptl_crystal_preparation       'Magnetic properties, electronic property'

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_kappa-(ET)2I3-250K
_database_code_depnum_ccdc_archive 'CCDC 1016192'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (ET)2I3
_chemical_formula_moiety         '2(C10 H8 S8), (I3)'
_chemical_formula_sum            'C20 H16 I3 S16'
_chemical_formula_weight         1149.99

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   16.3364(11)
_cell_length_b                   8.4593(5)
_cell_length_c                   12.8130(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.7730(10)
_cell_angle_gamma                90.00
_cell_volume                     1676.49(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'hexagonal thick plate'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1102
_exptl_absorpt_coefficient_mu    3.811
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2517
_exptl_absorpt_correction_T_max  0.6372
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
 kappa polymorph
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8833
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3623
_reflns_number_gt                3398
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0179P)²+2.6772P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0053(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3623
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0552
_refine_ls_wR_factor_gt          0.0533
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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
C1 C 0.46550(15) 0.1380(3) 0.40230(18) 0.0210(4) Uani 1 1 d . . .
C2 C 0.53708(15) 0.1382(3) 0.37017(18) 0.0204(4) Uani 1 1 d . . .
C3 C 0.35013(15) 0.2187(3) 0.4892(2) 0.0219(5) Uani 1 1 d . . .
C4 C 0.31213(15) 0.1063(3) 0.4149(2) 0.0229(5) Uani 1 1 d . . .
C5 C 0.68495(15) 0.2084(3) 0.34955(19) 0.0207(4) Uani 1 1 d . . .
C6 C 0.65274(15) 0.0914(3) 0.27617(19) 0.0211(4) Uani 1 1 d . . .
C7 C 0.20836(19) 0.2257(4) 0.5570(3) 0.0399(7) Uani 1 1 d . . .
H7A H 0.2228 0.1264 0.6000 0.048 Uiso 1 1 calc R . .
H7B H 0.1719 0.2901 0.5892 0.048 Uiso 1 1 calc R . .
C8 C 0.15688(19) 0.1855(4) 0.4403(3) 0.0403(7) Uani 1 1 d . . .
H8A H 0.1478 0.2833 0.3956 0.048 Uiso 1 1 calc R . .
H8B H 0.0993 0.1466 0.4387 0.048 Uiso 1 1 calc R . .
C9 C 0.84155(16) 0.1758(3) 0.3176(2) 0.0302(5) Uani 1 1 d . . .
H9A H 0.8962 0.2269 0.3182 0.036 Uiso 1 1 calc R . .
H9B H 0.8567 0.0806 0.3649 0.036 Uiso 1 1 calc R . .
C10 C 0.79226(19) 0.1252(3) 0.2010(2) 0.0339(6) Uani 1 1 d . . .
H10A H 0.8324 0.0676 0.1708 0.041 Uiso 1 1 calc R . .
H10B H 0.7729 0.2212 0.1556 0.041 Uiso 1 1 calc R . .
S1 S 0.45797(4) 0.26429(7) 0.50635(5) 0.02462(13) Uani 1 1 d . . .
S2 S 0.37641(4) 0.01655(7) 0.34563(5) 0.02282(12) Uani 1 1 d . . .
S3 S 0.62188(4) 0.26818(7) 0.42947(5) 0.02363(13) Uani 1 1 d . . .
S4 S 0.55165(4) 0.01405(7) 0.26921(5) 0.02318(13) Uani 1 1 d . . .
S5 S 0.30638(5) 0.33121(8) 0.57177(6) 0.03366(15) Uani 1 1 d . . .
S6 S 0.20612(5) 0.03872(9) 0.37691(8) 0.0462(2) Uani 1 1 d . . .
S7 S 0.78216(4) 0.31081(8) 0.37574(5) 0.02755(14) Uani 1 1 d . . .
S8 S 0.69936(5) 0.00168(8) 0.18657(6) 0.03125(15) Uani 1 1 d . . .
I1 I 0.0000 0.0000 0.0000 0.03410(8) Uani 1 2 d S . .
I2 I 0.000043(12) 0.27746(3) 0.137842(18) 0.04376(8) Uani 1 1 d . . .

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
C1 0.0184(11) 0.0225(11) 0.0214(10) -0.0004(8) 0.0053(9) -0.0019(9)
C2 0.0189(11) 0.0208(11) 0.0204(10) -0.0014(8) 0.0049(8) -0.0027(9)
C3 0.0200(11) 0.0211(11) 0.0276(11) 0.0010(9) 0.0120(9) 0.0016(9)
C4 0.0183(11) 0.0206(11) 0.0315(12) 0.0011(9) 0.0104(9) 0.0009(9)
C5 0.0173(11) 0.0223(11) 0.0233(11) -0.0011(8) 0.0077(9) -0.0014(8)
C6 0.0193(11) 0.0227(11) 0.0220(11) -0.0014(8) 0.0077(9) -0.0027(9)
C7 0.0316(15) 0.0475(17) 0.0480(17) 0.0062(13) 0.0231(13) 0.0006(13)
C8 0.0291(14) 0.0448(17) 0.0518(17) 0.0010(14) 0.0198(13) 0.0066(12)
C9 0.0190(12) 0.0314(13) 0.0417(14) -0.0059(11) 0.0119(10) 0.0003(10)
C10 0.0370(14) 0.0342(14) 0.0385(14) -0.0089(11) 0.0231(12) -0.0108(12)
S1 0.0194(3) 0.0270(3) 0.0278(3) -0.0076(2) 0.0081(2) -0.0027(2)
S2 0.0184(3) 0.0262(3) 0.0242(3) -0.0049(2) 0.0074(2) -0.0041(2)
S3 0.0195(3) 0.0253(3) 0.0277(3) -0.0082(2) 0.0098(2) -0.0051(2)
S4 0.0219(3) 0.0253(3) 0.0234(3) -0.0055(2) 0.0088(2) -0.0067(2)
S5 0.0357(4) 0.0300(3) 0.0446(4) -0.0087(3) 0.0258(3) -0.0027(3)
S6 0.0212(3) 0.0379(4) 0.0829(6) -0.0251(4) 0.0215(4) -0.0087(3)
S7 0.0192(3) 0.0288(3) 0.0367(3) -0.0106(2) 0.0117(2) -0.0063(2)
S8 0.0321(3) 0.0345(3) 0.0325(3) -0.0135(3) 0.0178(3) -0.0092(3)
I1 0.01870(12) 0.03751(14) 0.04518(15) 0.01333(10) 0.00900(10) 0.00212(9)
I2 0.02796(11) 0.05268(14) 0.05268(14) -0.00033(9) 0.01583(9) 0.00098(8)

_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp2 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
C1 C2 1.359(3) . ?
C1 S2 1.738(2) . ?
C1 S1 1.743(2) . ?
C2 S3 1.740(2) . ?
C2 S4 1.741(2) . ?
C3 C4 1.347(3) . ?
C3 S5 1.738(2) . ?
C3 S1 1.747(2) . ?
C4 S6 1.738(2) . ?
C4 S2 1.752(2) . ?
C5 C6 1.350(3) . ?
C5 S7 1.744(2) . ?
C5 S3 1.745(2) . ?
C6 S8 1.743(2) . ?
C6 S4 1.752(2) . ?
C7 C8 1.500(5) . ?
C7 S5 1.790(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 S6 1.808(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.513(4) . ?
C9 S7 1.807(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 S8 1.802(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
I1 I2 2.9373(3) 3 ?
I1 I2 2.9373(3) . ?

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
C2 C1 S2 124.09(18) . . ?
C2 C1 S1 120.69(18) . . ?
S2 C1 S1 115.22(13) . . ?
C1 C2 S3 120.67(18) . . ?
C1 C2 S4 124.14(18) . . ?
S3 C2 S4 115.18(13) . . ?
C4 C3 S5 129.05(19) . . ?
C4 C3 S1 117.47(18) . . ?
S5 C3 S1 113.47(14) . . ?
C3 C4 S6 128.42(19) . . ?
C3 C4 S2 116.69(18) . . ?
S6 C4 S2 114.89(14) . . ?
C6 C5 S7 128.68(19) . . ?
C6 C5 S3 116.74(18) . . ?
S7 C5 S3 114.58(13) . . ?
C5 C6 S8 128.54(19) . . ?
C5 C6 S4 117.33(18) . . ?
S8 C6 S4 114.12(13) . . ?
C8 C7 S5 114.4(2) . . ?
C8 C7 H7A 108.7 . . ?
S5 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
S5 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 S6 114.6(2) . . ?
C7 C8 H8A 108.6 . . ?
S6 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
S6 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 S7 113.58(19) . . ?
C10 C9 H9A 108.9 . . ?
S7 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
S7 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 S8 115.36(19) . . ?
C9 C10 H10A 108.4 . . ?
S8 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
S8 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C1 S1 C3 94.89(11) . . ?
C1 S2 C4 95.15(11) . . ?
C2 S3 C5 95.62(11) . . ?
C2 S4 C6 95.11(11) . . ?
C3 S5 C7 101.05(13) . . ?
C4 S6 C8 101.25(13) . . ?
C5 S7 C9 100.54(12) . . ?
C6 S8 C10 102.24(12) . . ?
I2 I1 I2 180.0 3 . ?

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 C1 C2 S3 178.26(13) . . . . ?
S1 C1 C2 S3 -1.7(3) . . . . ?
S2 C1 C2 S4 -1.4(3) . . . . ?
S1 C1 C2 S4 178.65(13) . . . . ?
S5 C3 C4 S6 0.5(4) . . . . ?
S1 C3 C4 S6 -178.23(15) . . . . ?
S5 C3 C4 S2 179.83(15) . . . . ?
S1 C3 C4 S2 1.1(3) . . . . ?
S7 C5 C6 S8 1.9(4) . . . . ?
S3 C5 C6 S8 -178.54(14) . . . . ?
S7 C5 C6 S4 -179.33(14) . . . . ?
S3 C5 C6 S4 0.3(3) . . . . ?
S5 C7 C8 S6 69.2(3) . . . . ?
S7 C9 C10 S8 -68.1(3) . . . . ?
C2 C1 S1 C3 172.8(2) . . . . ?
S2 C1 S1 C3 -7.21(15) . . . . ?
C4 C3 S1 C1 3.7(2) . . . . ?
S5 C3 S1 C1 -175.27(14) . . . . ?
C2 C1 S2 C4 -172.3(2) . . . . ?
S1 C1 S2 C4 7.65(15) . . . . ?
C3 C4 S2 C1 -5.2(2) . . . . ?
S6 C4 S2 C1 174.16(14) . . . . ?
C1 C2 S3 C5 -178.3(2) . . . . ?
S4 C2 S3 C5 1.32(15) . . . . ?
C6 C5 S3 C2 -1.0(2) . . . . ?
S7 C5 S3 C2 178.70(14) . . . . ?
C1 C2 S4 C6 178.4(2) . . . . ?
S3 C2 S4 C6 -1.20(15) . . . . ?
C5 C6 S4 C2 0.6(2) . . . . ?
S8 C6 S4 C2 179.55(14) . . . . ?
C4 C3 S5 C7 13.6(3) . . . . ?
S1 C3 S5 C7 -167.54(15) . . . . ?
C8 C7 S5 C3 -47.7(3) . . . . ?
C3 C4 S6 C8 11.6(3) . . . . ?
S2 C4 S6 C8 -167.71(15) . . . . ?
C7 C8 S6 C4 -45.7(3) . . . . ?
C6 C5 S7 C9 -19.3(3) . . . . ?
S3 C5 S7 C9 161.06(14) . . . . ?
C10 C9 S7 C5 51.1(2) . . . . ?
C5 C6 S8 C10 -8.8(3) . . . . ?
S4 C6 S8 C10 172.34(15) . . . . ?
C9 C10 S8 C6 41.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.377
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.102
_exptl_crystal_preparation       'Magnetic properties, electronic property'
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_kappa-(ET)2I3-250K
_database_code_depnum_ccdc_archive 'CCDC 1016193'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (ET)2I3
_chemical_formula_moiety         '2(C10 H8 S8), (I3)'
_chemical_formula_sum            'C20 H16 I3 S16'
_chemical_formula_weight         1149.99

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   16.3793(11)
_cell_length_b                   8.4773(6)
_cell_length_c                   12.8360(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.6240(10)
_cell_angle_gamma                90.00
_cell_volume                     1689.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'hexagonal thick plate'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1102
_exptl_absorpt_coefficient_mu    3.782
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2536
_exptl_absorpt_correction_T_max  0.6391
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
 kappa polymorph
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8887
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         26.99
_reflns_number_total             3646
_reflns_number_gt                3350
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0161P)²+4.3174P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0063(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3646
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0659
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
C1 C 0.46558(18) 0.1385(3) 0.4020(2) 0.0259(6) Uani 1 1 d . . .
C2 C 0.53725(18) 0.1387(3) 0.3702(2) 0.0252(5) Uani 1 1 d . . .
C3 C 0.35024(19) 0.2186(3) 0.4884(2) 0.0270(6) Uani 1 1 d . . .
C4 C 0.31266(18) 0.1067(3) 0.4141(3) 0.0282(6) Uani 1 1 d . . .
C5 C 0.68482(18) 0.2083(3) 0.3500(2) 0.0258(6) Uani 1 1 d . . .
C6 C 0.65310(18) 0.0914(3) 0.2772(2) 0.0263(6) Uani 1 1 d . . .
C7 C 0.2082(3) 0.2266(5) 0.5549(4) 0.0528(10) Uani 1 1 d . . .
H7A H 0.2221 0.1276 0.5995 0.063 Uiso 1 1 calc R . .
H7B H 0.1712 0.2931 0.5860 0.063 Uiso 1 1 calc R . .
C8 C 0.1578(3) 0.1841(6) 0.4404(4) 0.0542(10) Uani 1 1 d . . .
H8A H 0.1471 0.2823 0.3949 0.065 Uiso 1 1 calc R . .
H8B H 0.1005 0.1428 0.4400 0.065 Uiso 1 1 calc R . .
C9 C 0.8411(2) 0.1771(4) 0.3175(3) 0.0380(7) Uani 1 1 d . . .
H9A H 0.8956 0.2299 0.3172 0.046 Uiso 1 1 calc R . .
H9B H 0.8572 0.0813 0.3651 0.046 Uiso 1 1 calc R . .
C10 C 0.7916(2) 0.1262(4) 0.2018(3) 0.0419(8) Uani 1 1 d . . .
H10A H 0.8320 0.0692 0.1706 0.050 Uiso 1 1 calc R . .
H10B H 0.7714 0.2229 0.1561 0.050 Uiso 1 1 calc R . .
S1 S 0.45763(5) 0.26434(9) 0.50571(6) 0.03081(17) Uani 1 1 d . . .
S2 S 0.37701(5) 0.01743(9) 0.34519(6) 0.02858(16) Uani 1 1 d . . .
S3 S 0.62151(5) 0.26868(9) 0.42924(6) 0.02978(16) Uani 1 1 d . . .
S4 S 0.55208(5) 0.01489(9) 0.26971(6) 0.02911(16) Uani 1 1 d . . .
S5 S 0.30621(6) 0.33003(11) 0.57083(8) 0.0422(2) Uani 1 1 d . . .
S6 S 0.20698(6) 0.03971(12) 0.37559(11) 0.0569(3) Uani 1 1 d . . .
S7 S 0.78190(5) 0.31010(10) 0.37677(7) 0.03517(18) Uani 1 1 d . . .
S8 S 0.70008(6) 0.00166(11) 0.18837(7) 0.0406(2) Uani 1 1 d . . .
I1 I 0.0000 0.0000 0.0000 0.04496(11) Uani 1 2 d S . .
I2 I 0.000496(16) 0.27629(4) 0.13829(3) 0.05722(11) Uani 1 1 d . . .

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
C1 0.0222(13) 0.0277(14) 0.0272(13) -0.0008(11) 0.0072(11) -0.0021(11)
C2 0.0230(13) 0.0266(14) 0.0247(13) -0.0015(11) 0.0060(11) -0.0031(11)
C3 0.0255(14) 0.0257(14) 0.0330(15) 0.0009(11) 0.0140(12) 0.0014(11)
C4 0.0224(13) 0.0259(14) 0.0382(16) 0.0010(12) 0.0125(12) 0.0007(11)
C5 0.0208(13) 0.0280(14) 0.0294(14) -0.0021(11) 0.0088(11) -0.0022(11)
C6 0.0242(13) 0.0278(14) 0.0278(14) -0.0026(11) 0.0096(11) -0.0030(11)
C7 0.041(2) 0.065(3) 0.062(2) 0.003(2) 0.0292(19) -0.0006(18)
C8 0.037(2) 0.065(3) 0.068(3) -0.003(2) 0.0268(19) 0.0067(18)
C9 0.0245(15) 0.0391(18) 0.052(2) -0.0064(15) 0.0151(14) 0.0013(13)
C10 0.0449(19) 0.0435(19) 0.0469(19) -0.0116(15) 0.0284(16) -0.0132(15)
S1 0.0244(3) 0.0335(4) 0.0350(4) -0.0094(3) 0.0101(3) -0.0035(3)
S2 0.0229(3) 0.0327(4) 0.0303(4) -0.0063(3) 0.0089(3) -0.0050(3)
S3 0.0244(3) 0.0319(4) 0.0350(4) -0.0105(3) 0.0122(3) -0.0063(3)
S4 0.0272(4) 0.0320(4) 0.0292(4) -0.0070(3) 0.0106(3) -0.0083(3)
S5 0.0449(5) 0.0376(4) 0.0555(5) -0.0111(4) 0.0322(4) -0.0034(4)
S6 0.0262(4) 0.0488(5) 0.0997(8) -0.0303(5) 0.0256(5) -0.0105(4)
S7 0.0245(4) 0.0369(4) 0.0469(4) -0.0137(3) 0.0152(3) -0.0084(3)
S8 0.0416(5) 0.0446(5) 0.0431(5) -0.0185(4) 0.0240(4) -0.0127(4)
I1 0.02357(15) 0.0499(2) 0.0602(2) 0.01894(15) 0.01164(14) 0.00282(12)
I2 0.03564(15) 0.0693(2) 0.0692(2) 0.00077(14) 0.02028(12) 0.00124(12)

_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp2 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
C1 C2 1.361(4) . ?
C1 S2 1.736(3) . ?
C1 S1 1.743(3) . ?
C2 S4 1.739(3) . ?
C2 S3 1.739(3) . ?
C3 C4 1.347(4) . ?
C3 S5 1.737(3) . ?
C3 S1 1.745(3) . ?
C4 S6 1.737(3) . ?
C4 S2 1.750(3) . ?
C5 C6 1.347(4) . ?
C5 S7 1.744(3) . ?
C5 S3 1.745(3) . ?
C6 S8 1.741(3) . ?
C6 S4 1.751(3) . ?
C7 C8 1.482(6) . ?
C7 S5 1.782(4) . ?
C7 H7A 1.0000 . ?
C7 H7B 1.0000 . ?
C8 S6 1.808(4) . ?
C8 H8A 1.0000 . ?
C8 H8B 1.0000 . ?
C9 C10 1.511(5) . ?
C9 S7 1.806(3) . ?
C9 H9A 1.0000 . ?
C9 H9B 1.0000 . ?
C10 S8 1.796(3) . ?
C10 H10A 1.0000 . ?
C10 H10B 1.0000 . ?
I1 I2 2.9373(4) . ?
I1 I2 2.9373(3) 3 ?

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
C2 C1 S2 124.0(2) . . ?
C2 C1 S1 120.7(2) . . ?
S2 C1 S1 115.24(16) . . ?
C1 C2 S4 124.1(2) . . ?
C1 C2 S3 120.7(2) . . ?
S4 C2 S3 115.24(16) . . ?
C4 C3 S5 129.0(2) . . ?
C4 C3 S1 117.4(2) . . ?
S5 C3 S1 113.56(17) . . ?
C3 C4 S6 128.4(2) . . ?
C3 C4 S2 116.7(2) . . ?
S6 C4 S2 114.90(17) . . ?
C6 C5 S7 128.7(2) . . ?
C6 C5 S3 116.8(2) . . ?
S7 C5 S3 114.47(16) . . ?
C5 C6 S8 128.5(2) . . ?
C5 C6 S4 117.3(2) . . ?
S8 C6 S4 114.18(16) . . ?
C8 C7 S5 115.4(3) . . ?
C8 C7 H7A 108.4 . . ?
S5 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
S5 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 S6 115.6(3) . . ?
C7 C8 H8A 108.4 . . ?
S6 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
S6 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
C10 C9 S7 113.6(2) . . ?
C10 C9 H9A 108.8 . . ?
S7 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
S7 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 S8 115.6(2) . . ?
C9 C10 H10A 108.4 . . ?
S8 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
S8 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C1 S1 C3 94.89(14) . . ?
C1 S2 C4 95.13(14) . . ?
C2 S3 C5 95.54(13) . . ?
C2 S4 C6 95.10(13) . . ?
C3 S5 C7 101.33(18) . . ?
C4 S6 C8 101.39(17) . . ?
C5 S7 C9 100.75(15) . . ?
C6 S8 C10 102.13(15) . . ?
I2 I1 I2 180.0 . 3 ?

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 C1 C2 S4 -1.4(4) . . . . ?
S1 C1 C2 S4 178.59(16) . . . . ?
S2 C1 C2 S3 178.08(16) . . . . ?
S1 C1 C2 S3 -1.9(4) . . . . ?
S5 C3 C4 S6 0.9(5) . . . . ?
S1 C3 C4 S6 -177.94(19) . . . . ?
S5 C3 C4 S2 -179.96(18) . . . . ?
S1 C3 C4 S2 1.1(3) . . . . ?
S7 C5 C6 S8 1.5(5) . . . . ?
S3 C5 C6 S8 -178.65(18) . . . . ?
S7 C5 C6 S4 -179.38(18) . . . . ?
S3 C5 C6 S4 0.4(3) . . . . ?
S5 C7 C8 S6 67.1(4) . . . . ?
S7 C9 C10 S8 -68.0(3) . . . . ?
C2 C1 S1 C3 172.9(3) . . . . ?
S2 C1 S1 C3 -7.13(19) . . . . ?
C4 C3 S1 C1 3.6(3) . . . . ?
S5 C3 S1 C1 -175.47(17) . . . . ?
C2 C1 S2 C4 -172.4(3) . . . . ?
S1 C1 S2 C4 7.61(19) . . . . ?
C3 C4 S2 C1 -5.3(3) . . . . ?
S6 C4 S2 C1 173.96(18) . . . . ?
C1 C2 S3 C5 -178.5(3) . . . . ?
S4 C2 S3 C5 1.05(19) . . . . ?
C6 C5 S3 C2 -0.9(3) . . . . ?
S7 C5 S3 C2 178.95(17) . . . . ?
C1 C2 S4 C6 178.7(3) . . . . ?
S3 C2 S4 C6 -0.87(19) . . . . ?
C5 C6 S4 C2 0.3(3) . . . . ?
S8 C6 S4 C2 179.48(17) . . . . ?
C4 C3 S5 C7 12.9(3) . . . . ?
S1 C3 S5 C7 -168.1(2) . . . . ?
C8 C7 S5 C3 -46.3(4) . . . . ?
C3 C4 S6 C8 10.6(3) . . . . ?
S2 C4 S6 C8 -168.5(2) . . . . ?
C7 C8 S6 C4 -44.0(4) . . . . ?
C6 C5 S7 C9 -18.2(3) . . . . ?
S3 C5 S7 C9 161.98(18) . . . . ?
C10 C9 S7 C5 50.0(3) . . . . ?
C5 C6 S8 C10 -9.5(3) . . . . ?
S4 C6 S8 C10 171.41(19) . . . . ?
C9 C10 S8 C6 42.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.99
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.811
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.104
_exptl_crystal_preparation       'Magnetic properties, electronic property'
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_kappa-(ET)2I3-298K
_database_code_depnum_ccdc_archive 'CCDC 1016194'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (ET)2I3
_chemical_formula_moiety         '2(C10 H8 S8), (I3)'
_chemical_formula_sum            'C20 H16 I3 S16'
_chemical_formula_weight         1149.99

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   16.4227(11)
_cell_length_b                   8.4972(6)
_cell_length_c                   12.8688(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.4930(10)
_cell_angle_gamma                90.00
_cell_volume                     1703.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6919
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      28.11

_exptl_crystal_description       'hexagonal thick plate'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1102
_exptl_absorpt_coefficient_mu    3.751
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2557
_exptl_absorpt_correction_T_max  0.6413
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
 kappa polymorph
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8974
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3681
_reflns_number_gt                3299
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0234P)²+5.1662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0058(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3681
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0722
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
C1 C 0.4658(2) 0.1393(4) 0.4018(3) 0.0316(7) Uani 1 1 d . . .
C2 C 0.5374(2) 0.1394(4) 0.3703(3) 0.0306(7) Uani 1 1 d . . .
C3 C 0.3504(2) 0.2186(4) 0.4877(3) 0.0330(7) Uani 1 1 d . . .
C4 C 0.3132(2) 0.1074(4) 0.4136(3) 0.0341(7) Uani 1 1 d . . .
C5 C 0.6847(2) 0.2080(4) 0.3507(3) 0.0312(7) Uani 1 1 d . . .
C6 C 0.6534(2) 0.0915(4) 0.2782(3) 0.0316(7) Uani 1 1 d . . .
C7 C 0.2079(3) 0.2280(7) 0.5522(5) 0.0677(14) Uani 1 1 d . . .
H7A H 0.2208 0.1310 0.5986 0.081 Uiso 1 1 calc R . .
H7B H 0.1705 0.2966 0.5811 0.081 Uiso 1 1 calc R . .
C8 C 0.1592(3) 0.1817(7) 0.4411(5) 0.0706(14) Uani 1 1 d . . .
H8A H 0.1462 0.2789 0.3949 0.085 Uiso 1 1 calc R . .
H8B H 0.1030 0.1376 0.4423 0.085 Uiso 1 1 calc R . .
C9 C 0.8406(2) 0.1782(5) 0.3175(4) 0.0460(9) Uani 1 1 d . . .
H9A H 0.8945 0.2319 0.3163 0.055 Uiso 1 1 calc R . .
H9B H 0.8575 0.0827 0.3649 0.055 Uiso 1 1 calc R . .
C10 C 0.7911(3) 0.1268(5) 0.2027(4) 0.0511(10) Uani 1 1 d . . .
H10A H 0.8314 0.0703 0.1713 0.061 Uiso 1 1 calc R . .
H10B H 0.7705 0.2229 0.1571 0.061 Uiso 1 1 calc R . .
S1 S 0.45735(6) 0.26450(11) 0.50513(8) 0.0377(2) Uani 1 1 d . . .
S2 S 0.37756(5) 0.01849(11) 0.34486(7) 0.03492(19) Uani 1 1 d . . .
S3 S 0.62126(5) 0.26910(11) 0.42905(8) 0.0365(2) Uani 1 1 d . . .
S4 S 0.55247(6) 0.01587(11) 0.27022(7) 0.0355(2) Uani 1 1 d . . .
S5 S 0.30606(7) 0.32905(13) 0.56988(10) 0.0516(3) Uani 1 1 d . . .
S6 S 0.20775(7) 0.04084(15) 0.37436(13) 0.0681(4) Uani 1 1 d . . .
S7 S 0.78168(6) 0.30935(12) 0.37768(9) 0.0437(2) Uani 1 1 d . . .
S8 S 0.70069(7) 0.00182(13) 0.19009(9) 0.0507(3) Uani 1 1 d . . .
I1 I 0.0000 0.0000 0.0000 0.05692(14) Uani 1 2 d S . .
I2 I 0.00089(2) 0.27503(5) 0.13872(3) 0.07202(14) Uani 1 1 d . . .

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
C1 0.0262(15) 0.0342(17) 0.0335(16) -0.0001(13) 0.0081(13) -0.0012(13)
C2 0.0276(15) 0.0326(16) 0.0308(16) -0.0019(13) 0.0080(12) -0.0032(13)
C3 0.0308(16) 0.0316(17) 0.0402(18) 0.0006(14) 0.0165(14) 0.0017(13)
C4 0.0281(16) 0.0316(17) 0.0451(19) 0.0002(14) 0.0153(14) 0.0002(13)
C5 0.0250(15) 0.0342(17) 0.0348(17) -0.0026(13) 0.0102(13) -0.0026(13)
C6 0.0286(15) 0.0346(17) 0.0323(16) -0.0044(13) 0.0106(13) -0.0045(13)
C7 0.050(3) 0.085(4) 0.080(3) -0.005(3) 0.037(3) -0.003(2)
C8 0.043(2) 0.091(4) 0.086(4) -0.010(3) 0.032(2) 0.005(3)
C9 0.0308(18) 0.046(2) 0.064(2) -0.0087(19) 0.0186(17) 0.0002(16)
C10 0.055(2) 0.053(2) 0.058(2) -0.015(2) 0.034(2) -0.0151(19)
S1 0.0303(4) 0.0406(5) 0.0427(5) -0.0116(4) 0.0123(4) -0.0044(3)
S2 0.0284(4) 0.0395(5) 0.0371(4) -0.0081(3) 0.0109(3) -0.0060(3)
S3 0.0300(4) 0.0387(5) 0.0430(5) -0.0132(4) 0.0148(3) -0.0075(3)
S4 0.0328(4) 0.0391(5) 0.0358(4) -0.0088(3) 0.0124(3) -0.0097(3)
S5 0.0549(6) 0.0457(6) 0.0681(7) -0.0140(5) 0.0390(5) -0.0041(5)
S6 0.0315(5) 0.0606(7) 0.1163(11) -0.0353(7) 0.0294(6) -0.0124(5)
S7 0.0302(4) 0.0461(5) 0.0582(6) -0.0174(4) 0.0190(4) -0.0106(4)
S8 0.0516(6) 0.0556(6) 0.0543(6) -0.0239(5) 0.0304(5) -0.0158(5)
I1 0.02874(18) 0.0636(3) 0.0767(3) 0.0256(2) 0.01434(17) 0.00355(16)
I2 0.04379(18) 0.0876(3) 0.0874(3) 0.00252(19) 0.02480(16) 0.00157(16)

_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp2 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
C1 C2 1.360(5) . ?
C1 S2 1.737(3) . ?
C1 S1 1.743(3) . ?
C2 S3 1.739(3) . ?
C2 S4 1.739(3) . ?
C3 C4 1.344(5) . ?
C3 S5 1.737(3) . ?
C3 S1 1.743(3) . ?
C4 S6 1.738(3) . ?
C4 S2 1.750(3) . ?
C5 C6 1.345(5) . ?
C5 S3 1.743(3) . ?
C5 S7 1.746(3) . ?
C6 S8 1.740(3) . ?
C6 S4 1.750(3) . ?
C7 C8 1.454(8) . ?
C7 S5 1.776(5) . ?
C7 H7A 1.0000 . ?
C7 H7B 1.0000 . ?
C8 S6 1.800(5) . ?
C8 H8A 1.0000 . ?
C8 H8B 1.0000 . ?
C9 C10 1.507(6) . ?
C9 S7 1.804(4) . ?
C9 H9A 1.0000 . ?
C9 H9B 1.0000 . ?
C10 S8 1.790(4) . ?
C10 H10A 1.0000 . ?
C10 H10B 1.0000 . ?
I1 I2 2.9380(4) 3 ?
I1 I2 2.9380(4) . ?

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
C2 C1 S2 124.0(3) . . ?
C2 C1 S1 120.8(3) . . ?
S2 C1 S1 115.16(18) . . ?
C1 C2 S3 120.8(3) . . ?
C1 C2 S4 124.1(3) . . ?
S3 C2 S4 115.17(18) . . ?
C4 C3 S5 128.9(3) . . ?
C4 C3 S1 117.4(3) . . ?
S5 C3 S1 113.6(2) . . ?
C3 C4 S6 128.4(3) . . ?
C3 C4 S2 116.8(3) . . ?
S6 C4 S2 114.8(2) . . ?
C6 C5 S3 116.9(2) . . ?
C6 C5 S7 128.7(3) . . ?
S3 C5 S7 114.39(19) . . ?
C5 C6 S8 128.5(3) . . ?
C5 C6 S4 117.2(3) . . ?
S8 C6 S4 114.27(18) . . ?
C8 C7 S5 116.8(4) . . ?
C8 C7 H7A 108.1 . . ?
S5 C7 H7A 108.1 . . ?
C8 C7 H7B 108.1 . . ?
S5 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
C7 C8 S6 117.4(4) . . ?
C7 C8 H8A 108.0 . . ?
S6 C8 H8A 108.0 . . ?
C7 C8 H8B 108.0 . . ?
S6 C8 H8B 108.0 . . ?
H8A C8 H8B 107.2 . . ?
C10 C9 S7 113.8(3) . . ?
C10 C9 H9A 108.8 . . ?
S7 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
S7 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 S8 115.7(3) . . ?
C9 C10 H10A 108.3 . . ?
S8 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
S8 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C1 S1 C3 94.93(16) . . ?
C1 S2 C4 95.09(16) . . ?
C2 S3 C5 95.51(15) . . ?
C2 S4 C6 95.14(15) . . ?
C3 S5 C7 101.5(2) . . ?
C4 S6 C8 101.4(2) . . ?
C5 S7 C9 100.92(17) . . ?
C6 S8 C10 102.13(17) . . ?
I2 I1 I2 180.0 3 . ?

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 C1 C2 S3 177.92(19) . . . . ?
S1 C1 C2 S3 -2.2(4) . . . . ?
S2 C1 C2 S4 -1.3(5) . . . . ?
S1 C1 C2 S4 178.57(19) . . . . ?
S5 C3 C4 S6 1.3(5) . . . . ?
S1 C3 C4 S6 -177.6(2) . . . . ?
S5 C3 C4 S2 -179.9(2) . . . . ?
S1 C3 C4 S2 1.2(4) . . . . ?
S3 C5 C6 S8 -178.8(2) . . . . ?
S7 C5 C6 S8 1.4(5) . . . . ?
S3 C5 C6 S4 0.5(4) . . . . ?
S7 C5 C6 S4 -179.3(2) . . . . ?
S5 C7 C8 S6 64.1(6) . . . . ?
S7 C9 C10 S8 -67.7(4) . . . . ?
C2 C1 S1 C3 173.0(3) . . . . ?
S2 C1 S1 C3 -7.0(2) . . . . ?
C4 C3 S1 C1 3.5(3) . . . . ?
S5 C3 S1 C1 -175.6(2) . . . . ?
C2 C1 S2 C4 -172.5(3) . . . . ?
S1 C1 S2 C4 7.5(2) . . . . ?
C3 C4 S2 C1 -5.3(3) . . . . ?
S6 C4 S2 C1 173.7(2) . . . . ?
C1 C2 S3 C5 -178.6(3) . . . . ?
S4 C2 S3 C5 0.7(2) . . . . ?
C6 C5 S3 C2 -0.7(3) . . . . ?
S7 C5 S3 C2 179.1(2) . . . . ?
C1 C2 S4 C6 178.8(3) . . . . ?
S3 C2 S4 C6 -0.5(2) . . . . ?
C5 C6 S4 C2 0.0(3) . . . . ?
S8 C6 S4 C2 179.4(2) . . . . ?
C4 C3 S5 C7 12.1(4) . . . . ?
S1 C3 S5 C7 -169.0(2) . . . . ?
C8 C7 S5 C3 -44.1(5) . . . . ?
C3 C4 S6 C8 9.3(4) . . . . ?
S2 C4 S6 C8 -169.6(3) . . . . ?
C7 C8 S6 C4 -41.6(5) . . . . ?
C6 C5 S7 C9 -17.3(4) . . . . ?
S3 C5 S7 C9 162.9(2) . . . . ?
C10 C9 S7 C5 49.0(3) . . . . ?
C5 C6 S8 C10 -10.0(4) . . . . ?
S4 C6 S8 C10 170.7(2) . . . . ?
C9 C10 S8 C6 43.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.030
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.119
_exptl_crystal_preparation       'Magnetic properties, electronic property'
