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

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

data_TIIG
_database_code_depnum_ccdc_archive 'CCDC 1524783'
_audit_update_record             
;
2016-12-27 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C12 H6 N2 O2 S2'
_chemical_formula_moiety         'C12 H6 N2 O2 S2'
_chemical_formula_weight         274.31
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.23564(15)
_cell_length_b                   4.76654(9)
_cell_length_c                   14.1245(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.7481(7)
_cell_angle_gamma                90.0000
_cell_volume                     550.625(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5657
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      68.14
_cell_measurement_temperature    171
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             280.00
_exptl_absorpt_coefficient_mu    4.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_T_max  0.917

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

_diffrn_ambient_temperature      171
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            5756
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_theta_max         68.14
_diffrn_reflns_theta_full        68.14
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             1009
_reflns_number_gt                981
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0906
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1009
_refine_ls_number_parameters     82
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0507P)²+0.3574P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.79671(5) 0.04962(9) 0.48224(3) 0.0220(2) Uani 1.0 4 d . . .
O1 O 0.25341(15) 0.5809(3) 0.36598(9) 0.0232(4) Uani 1.0 4 d . . .
N1 N 0.41558(17) 0.2323(4) 0.31192(10) 0.0210(4) Uani 1.0 4 d . . .
C1 C 0.3734(2) 0.4261(4) 0.37586(12) 0.0183(4) Uani 1.0 4 d . . .
C2 C 0.5032(2) 0.4163(4) 0.46106(12) 0.0162(4) Uani 1.0 4 d . . .
C3 C 0.61569(19) 0.2076(4) 0.43724(11) 0.0178(4) Uani 1.0 4 d . . .
C4 C 0.5606(2) 0.0985(4) 0.34869(12) 0.0192(4) Uani 1.0 4 d . . .
C5 C 0.6593(3) -0.1125(4) 0.31593(12) 0.0231(4) Uani 1.0 4 d . . .
C6 C 0.7930(3) -0.1569(4) 0.38183(13) 0.0250(4) Uani 1.0 4 d . . .
H1 H 0.3600 0.1970 0.2561 0.0252 Uiso 1.0 4 calc R . .
H5 H 0.6369 -0.2096 0.2571 0.0277 Uiso 1.0 4 calc R . .
H6 H 0.8760 -0.2895 0.3729 0.0299 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C3 1.7236(16) yes . .
S1 C6 1.724(2) yes . .
O1 C1 1.228(2) yes . .
N1 C1 1.365(3) yes . .
N1 C4 1.399(3) yes . .
C1 C2 1.514(3) yes . .
C2 C2 1.365(3) yes . 3_666
C2 C3 1.426(3) yes . .
C3 C4 1.381(3) yes . .
C4 C5 1.405(3) yes . .
C5 C6 1.372(3) yes . .
N1 H1 0.880 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C3 S1 C6 90.86(9) yes . . .
C1 N1 C4 109.61(14) yes . . .
O1 C1 N1 126.54(15) yes . . .
O1 C1 C2 126.37(16) yes . . .
N1 C1 C2 107.09(14) yes . . .
C1 C2 C2 122.11(15) yes . . 3_666
C1 C2 C3 104.59(14) yes . . .
C2 C2 C3 133.30(15) yes 3_666 . .
S1 C3 C2 140.83(13) yes . . .
S1 C3 C4 110.33(13) yes . . .
C2 C3 C4 108.83(14) yes . . .
N1 C4 C3 109.87(15) yes . . .
N1 C4 C5 134.88(16) yes . . .
C3 C4 C5 115.24(15) yes . . .
C4 C5 C6 109.64(16) yes . . .
S1 C6 C5 113.92(15) yes . . .
C1 N1 H1 125.199 no . . .
C4 N1 H1 125.196 no . . .
C4 C5 H5 125.176 no . . .
C6 C5 H5 125.184 no . . .
S1 C6 H6 123.044 no . . .
C5 C6 H6 123.034 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C3 S1 C6 C5 -0.51(14) no . . . .
C6 S1 C3 C2 -179.71(19) no . . . .
C6 S1 C3 C4 -0.11(12) no . . . .
C1 N1 C4 C3 -0.75(19) no . . . .
C1 N1 C4 C5 179.99(17) no . . . .
C4 N1 C1 O1 179.72(16) no . . . .
C4 N1 C1 C2 0.19(18) no . . . .
O1 C1 C2 C2 1.1(3) no . . . 3_666
O1 C1 C2 C3 -179.13(16) no . . . .
N1 C1 C2 C2 -179.37(14) no . . . 3_666
N1 C1 C2 C3 0.40(17) no . . . .
C1 C2 C2 C1 -180.00(16) no . . 3_666 3_666
C1 C2 C2 C3 -0.3(3) no . . 3_666 3_666
C1 C2 C3 S1 178.76(17) no . . . .
C1 C2 C3 C4 -0.85(17) no . . . .
C2 C2 C3 S1 -1.5(4) no 3_666 . . .
C2 C2 C3 C4 178.89(18) no 3_666 . . .
C3 C2 C2 C1 0.3(3) no . . 3_666 3_666
C3 C2 C2 C3 -180.00(19) no . . 3_666 3_666
S1 C3 C4 N1 -178.72(10) no . . . .
S1 C3 C4 C5 0.69(19) no . . . .
C2 C3 C4 N1 1.0(2) no . . . .
C2 C3 C4 C5 -179.57(14) no . . . .
N1 C4 C5 C6 178.17(18) no . . . .
C3 C4 C5 C6 -1.1(3) no . . . .
C4 C5 C6 S1 1.0(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 O1 2.8419(14) no . 3_666
S1 C1 3.5892(18) no . 3_666
O1 C2 2.972(2) no . 3_666
O1 C3 3.518(2) no . .
O1 C3 3.033(2) no . 3_666
O1 C4 3.448(3) no . .
C1 C3 3.157(3) no . 3_666
C2 C5 3.581(3) no . .
S1 S1 3.3605(6) no . 3_756
S1 C1 3.4324(18) no . 3_656
S1 C2 3.4842(18) no . 3_656
O1 N1 3.500(2) no . 1_565
O1 N1 2.8196(19) no . 2_555
O1 C4 3.563(3) no . 1_565
N1 O1 3.500(2) no . 1_545
N1 O1 2.8196(19) no . 2_545
C1 S1 3.4324(18) no . 3_656
C1 C4 3.597(3) no . 1_565
C1 C5 3.401(3) no . 1_565
C2 S1 3.4842(18) no . 3_656
C2 C3 3.492(3) no . 3_656
C2 C5 3.394(3) no . 1_565
C2 C6 3.423(3) no . 1_565
C3 C2 3.492(3) no . 3_656
C3 C3 3.389(3) no . 3_656
C3 C6 3.491(3) no . 1_565
C4 O1 3.563(3) no . 1_545
C4 C1 3.597(3) no . 1_545
C5 C1 3.401(3) no . 1_545
C5 C2 3.394(3) no . 1_545
C5 C5 3.469(3) no . 2_645
C5 C5 3.469(3) no . 2_655
C5 C6 3.596(3) no . 2_655
C6 C2 3.423(3) no . 1_545
C6 C3 3.491(3) no . 1_545
C6 C5 3.596(3) no . 2_645
S1 H5 3.5195 no . .
O1 H1 2.6171 no . .
N1 H5 2.9478 no . .
C2 H1 3.1720 no . .
C3 H1 3.1169 no . .
C3 H5 3.2498 no . .
C3 H6 3.3898 no . .
C4 H6 3.1740 no . .
C5 H1 2.9111 no . .
H1 H5 2.9909 no . .
H5 H6 2.4373 no . .
S1 H6 3.3858 no . 3_756
O1 H1 3.4820 no . 1_565
O1 H1 1.9427 no . 2_555
O1 H6 3.1822 no . 1_465
N1 H1 3.4750 no . 2_545
N1 H1 3.2355 no . 2_555
N1 H5 3.3659 no . 1_565
N1 H6 3.2906 no . 2_655
C1 H1 2.8273 no . 2_555
C1 H5 3.3755 no . 1_565
C3 H6 3.4095 no . 1_565
C4 H5 3.1862 no . 2_655
C4 H6 3.2772 no . 2_655
C5 H5 3.5197 no . 2_645
C5 H5 2.8243 no . 2_655
C5 H6 3.0640 no . 2_655
C6 H5 3.3751 no . 2_645
C6 H5 2.9996 no . 2_655
H1 O1 3.4820 no . 1_545
H1 O1 1.9427 no . 2_545
H1 N1 3.2355 no . 2_545
H1 N1 3.4750 no . 2_555
H1 C1 2.8273 no . 2_545
H1 H1 2.9870 no . 2_545
H1 H1 2.9870 no . 2_555
H1 H6 2.9972 no . 2_655
H5 N1 3.3659 no . 1_545
H5 C1 3.3755 no . 1_545
H5 C4 3.1862 no . 2_645
H5 C5 2.8243 no . 2_645
H5 C5 3.5197 no . 2_655
H5 C6 2.9996 no . 2_645
H5 C6 3.3751 no . 2_655
H5 H5 3.0462 no . 2_645
H5 H5 3.0462 no . 2_655
H5 H6 3.3135 no . 2_645
H5 H6 2.7108 no . 2_655
H6 S1 3.3858 no . 3_756
H6 O1 3.1822 no . 1_645
H6 N1 3.2906 no . 2_645
H6 C3 3.4095 no . 1_545
H6 C4 3.2772 no . 2_645
H6 C5 3.0640 no . 2_645
H6 H1 2.9972 no . 2_645
H6 H5 2.7108 no . 2_645
H6 H5 3.3135 no . 2_655

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O1 . . 2_545 2.8196(19) 0.880 1.943 174.2 no
_chemical_name_systematic        Thienoisoindigo
_chemical_name_common            TIIG
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dph-TIIG
_database_code_depnum_ccdc_archive 'CCDC 1524784'
_audit_update_record             
;
2016-12-27 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C24 H14 N2 O2 S2'
_chemical_formula_moiety         'C24 H14 N2 O2 S2'
_chemical_formula_weight         426.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.88168(10)
_cell_length_b                   7.13603(10)
_cell_length_c                   35.6666(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2006.03(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10496
_cell_measurement_theta_min      4.96
_cell_measurement_theta_max      68.16
_cell_measurement_temperature    274
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880.00
_exptl_absorpt_coefficient_mu    2.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_T_max  0.949

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

_diffrn_ambient_temperature      274
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            20471
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_theta_max         68.16
_diffrn_reflns_theta_full        68.17
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       42
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             1835
_reflns_number_gt                1224
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1838
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1835
_refine_ls_number_parameters     136
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1035P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.42040(9) 0.31542(12) 0.41751(2) 0.0602(4) Uani 1.0 8 d . . .
O1 O 0.8065(3) 0.5660(3) 0.52571(6) 0.0601(7) Uani 1.0 8 d . . .
N1 N 0.8369(3) 0.4264(4) 0.46750(7) 0.0554(8) Uani 1.0 8 d . . .
C1 C 0.7471(4) 0.4948(5) 0.49709(9) 0.0518(8) Uani 1.0 8 d . . .
C2 C 0.5622(4) 0.4729(5) 0.48780(8) 0.0491(8) Uani 1.0 8 d . . .
C3 C 0.5598(4) 0.3917(5) 0.45123(9) 0.0514(8) Uani 1.0 8 d . . .
C4 C 0.7258(4) 0.3658(5) 0.43934(9) 0.0531(8) Uani 1.0 8 d . . .
C5 C 0.7439(4) 0.2880(5) 0.40418(9) 0.0562(8) Uani 1.0 8 d . . .
C6 C 0.5864(4) 0.2519(5) 0.38841(9) 0.0569(9) Uani 1.0 8 d . . .
C7 C 0.5523(5) 0.1700(5) 0.35135(9) 0.0616(9) Uani 1.0 8 d . . .
C8 C 0.4104(5) 0.0589(6) 0.34449(11) 0.0811(12) Uani 1.0 8 d . . .
C9 C 0.3821(6) -0.0183(7) 0.30947(12) 0.0938(14) Uani 1.0 8 d . . .
C10 C 0.4940(6) 0.0144(6) 0.28058(12) 0.0928(13) Uani 1.0 8 d . . .
C11 C 0.6340(6) 0.1256(6) 0.28705(12) 0.0837(12) Uani 1.0 8 d . . .
C12 C 0.6636(5) 0.1999(5) 0.32164(10) 0.0705(10) Uani 1.0 8 d . . .
H1A H 0.9458 0.4213 0.4663 0.0665 Uiso 1.0 8 calc R . .
H5A H 0.8473 0.2633 0.3926 0.0674 Uiso 1.0 8 calc R . .
H8A H 0.3336 0.0362 0.3637 0.0973 Uiso 1.0 8 calc R . .
H9A H 0.2870 -0.0927 0.3054 0.1126 Uiso 1.0 8 calc R . .
H10A H 0.4755 -0.0378 0.2570 0.1114 Uiso 1.0 8 calc R . .
H11A H 0.7092 0.1502 0.2676 0.1005 Uiso 1.0 8 calc R . .
H12A H 0.7603 0.2721 0.3255 0.0846 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C3 1.718(3) yes . .
S1 C6 1.730(3) yes . .
O1 C1 1.233(4) yes . .
N1 C1 1.362(4) yes . .
N1 C4 1.401(4) yes . .
C1 C2 1.502(4) yes . .
C2 C2 1.367(4) yes . 5_666
C2 C3 1.427(5) yes . .
C3 C4 1.387(4) yes . .
C4 C5 1.379(5) yes . .
C5 C6 1.387(5) yes . .
C6 C7 1.470(5) yes . .
C7 C8 1.393(5) yes . .
C7 C12 1.392(5) yes . .
C8 C9 1.383(6) yes . .
C9 C10 1.376(6) yes . .
C10 C11 1.378(6) yes . .
C11 C12 1.363(6) yes . .
N1 H1A 0.860 no . .
C5 H5A 0.930 no . .
C8 H8A 0.930 no . .
C9 H9A 0.930 no . .
C10 H10A 0.930 no . .
C11 H11A 0.930 no . .
C12 H12A 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C3 S1 C6 91.11(15) yes . . .
C1 N1 C4 109.9(3) yes . . .
O1 C1 N1 126.3(3) yes . . .
O1 C1 C2 126.4(3) yes . . .
N1 C1 C2 107.2(3) yes . . .
C1 C2 C2 121.7(3) yes . . 5_666
C1 C2 C3 104.9(3) yes . . .
C2 C2 C3 133.4(3) yes 5_666 . .
S1 C3 C2 141.0(3) yes . . .
S1 C3 C4 110.3(3) yes . . .
C2 C3 C4 108.7(3) yes . . .
N1 C4 C3 109.2(3) yes . . .
N1 C4 C5 135.4(3) yes . . .
C3 C4 C5 115.4(3) yes . . .
C4 C5 C6 110.6(3) yes . . .
S1 C6 C5 112.6(3) yes . . .
S1 C6 C7 120.4(3) yes . . .
C5 C6 C7 127.0(3) yes . . .
C6 C7 C8 122.1(3) yes . . .
C6 C7 C12 120.6(3) yes . . .
C8 C7 C12 117.4(4) yes . . .
C7 C8 C9 121.0(4) yes . . .
C8 C9 C10 120.4(4) yes . . .
C9 C10 C11 119.0(4) yes . . .
C10 C11 C12 120.8(4) yes . . .
C7 C12 C11 121.4(4) yes . . .
C1 N1 H1A 125.034 no . . .
C4 N1 H1A 125.030 no . . .
C4 C5 H5A 124.726 no . . .
C6 C5 H5A 124.722 no . . .
C7 C8 H8A 119.515 no . . .
C9 C8 H8A 119.501 no . . .
C8 C9 H9A 119.809 no . . .
C10 C9 H9A 119.831 no . . .
C9 C10 H10A 120.490 no . . .
C11 C10 H10A 120.493 no . . .
C10 C11 H11A 119.570 no . . .
C12 C11 H11A 119.591 no . . .
C7 C12 H12A 119.278 no . . .
C11 C12 H12A 119.286 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C3 S1 C6 C5 0.1(3) no . . . .
C3 S1 C6 C7 -179.7(3) no . . . .
C6 S1 C3 C2 -179.8(4) no . . . .
C6 S1 C3 C4 -0.2(3) no . . . .
C1 N1 C4 C3 -1.2(4) no . . . .
C1 N1 C4 C5 179.4(3) no . . . .
C4 N1 C1 O1 -176.9(3) no . . . .
C4 N1 C1 C2 1.4(4) no . . . .
O1 C1 C2 C2 -2.4(5) no . . . 5_666
O1 C1 C2 C3 177.3(3) no . . . .
N1 C1 C2 C2 179.4(3) no . . . 5_666
N1 C1 C2 C3 -1.0(3) no . . . .
C1 C2 C2 C1 180.0(3) no . . 5_666 5_666
C1 C2 C2 C3 -0.5(5) no . . 5_666 5_666
C1 C2 C3 S1 179.8(4) no . . . .
C1 C2 C3 C4 0.2(4) no . . . .
C2 C2 C3 S1 -0.6(7) no 5_666 . . .
C2 C2 C3 C4 179.8(3) no 5_666 . . .
C3 C2 C2 C1 0.5(6) no . . 5_666 5_666
C3 C2 C2 C3 180.0(4) no . . 5_666 5_666
S1 C3 C4 N1 -179.15(18) no . . . .
S1 C3 C4 C5 0.4(4) no . . . .
C2 C3 C4 N1 0.6(4) no . . . .
C2 C3 C4 C5 -179.9(3) no . . . .
N1 C4 C5 C6 179.0(3) no . . . .
C3 C4 C5 C6 -0.3(4) no . . . .
C4 C5 C6 S1 0.1(4) no . . . .
C4 C5 C6 C7 179.9(3) no . . . .
S1 C6 C7 C8 -31.9(5) no . . . .
S1 C6 C7 C12 148.9(3) no . . . .
C5 C6 C7 C8 148.4(3) no . . . .
C5 C6 C7 C12 -30.9(5) no . . . .
C6 C7 C8 C9 -179.3(3) no . . . .
C6 C7 C12 C11 -179.8(3) no . . . .
C8 C7 C12 C11 0.9(5) no . . . .
C12 C7 C8 C9 -0.0(5) no . . . .
C7 C8 C9 C10 -0.3(6) no . . . .
C8 C9 C10 C11 -0.3(7) no . . . .
C9 C10 C11 C12 1.2(7) no . . . .
C10 C11 C12 C7 -1.5(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 O1 2.831(3) no . 5_666
S1 C1 3.585(4) no . 5_666
S1 C8 3.185(4) no . .
O1 C2 2.959(4) no . 5_666
O1 C3 3.519(4) no . .
O1 C3 3.017(4) no . 5_666
O1 C4 3.455(4) no . .
N1 C2 3.599(4) no . 5_666
C1 C3 3.147(5) no . 5_666
C2 C5 3.561(5) no . .
C5 C12 3.076(5) no . .
C7 C10 2.796(6) no . .
C8 C11 2.744(6) no . .
C9 C12 2.745(6) no . .
S1 O1 3.509(3) no . 6_456
O1 S1 3.509(3) no . 6_556
O1 N1 3.493(4) no . 2_655
O1 N1 2.821(3) no . 5_766
O1 C1 3.253(4) no . 2_655
O1 C2 3.366(4) no . 2_655
N1 O1 3.493(4) no . 2_645
N1 O1 2.821(3) no . 5_766
N1 C1 3.323(4) no . 2_645
N1 C1 3.558(4) no . 5_766
N1 C2 3.411(4) no . 2_645
N1 C3 3.468(4) no . 2_655
N1 C4 3.329(4) no . 2_655
N1 C5 3.488(4) no . 2_655
C1 O1 3.253(4) no . 2_645
C1 N1 3.323(4) no . 2_655
C1 N1 3.558(4) no . 5_766
C1 C1 3.568(5) no . 2_645
C1 C1 3.568(5) no . 2_655
C1 C4 3.361(5) no . 2_655
C2 O1 3.366(4) no . 2_645
C2 N1 3.411(4) no . 2_655
C3 N1 3.468(4) no . 2_645
C4 N1 3.329(4) no . 2_645
C4 C1 3.361(5) no . 2_645
C4 C4 3.588(5) no . 2_645
C4 C4 3.588(5) no . 2_655
C4 C5 3.273(5) no . 2_655
C5 N1 3.488(4) no . 2_645
C5 C4 3.273(5) no . 2_645
C5 C5 3.569(5) no . 2_645
C5 C5 3.569(5) no . 2_655
S1 H5A 3.4993 no . .
S1 H8A 2.8491 no . .
O1 H1A 2.6013 no . .
N1 H5A 2.9139 no . .
C2 H1A 3.1409 no . .
C3 H1A 3.0963 no . .
C3 H5A 3.2156 no . .
C5 H1A 2.8881 no . .
C5 H12A 2.8123 no . .
C6 H8A 2.6674 no . .
C6 H12A 2.6342 no . .
C7 H5A 2.8312 no . .
C7 H9A 3.2514 no . .
C7 H11A 3.2371 no . .
C8 H10A 3.2353 no . .
C8 H12A 3.2219 no . .
C9 H11A 3.2132 no . .
C10 H8A 3.2283 no . .
C10 H12A 3.2174 no . .
C11 H9A 3.2151 no . .
C12 H5A 2.9517 no . .
C12 H8A 3.2231 no . .
C12 H10A 3.2225 no . .
H1A H5A 2.9615 no . .
H5A H12A 2.4922 no . .
H8A H9A 2.3034 no . .
H9A H10A 2.3107 no . .
H10A H11A 2.3095 no . .
H11A H12A 2.2773 no . .
S1 H1A 3.4710 no . 2_645
S1 H8A 3.1884 no . 2_555
O1 H1A 1.9753 no . 5_766
N1 H1A 3.1134 no . 5_766
C1 H1A 3.5750 no . 2_655
C1 H1A 2.8154 no . 5_766
C2 H1A 3.2913 no . 2_655
C2 H1A 3.3817 no . 6_456
C3 H1A 3.4002 no . 2_645
C3 H5A 3.4544 no . 2_655
C4 H1A 3.5794 no . 2_645
C4 H5A 3.3398 no . 2_655
C5 H5A 3.4911 no . 2_655
C6 H5A 3.5289 no . 2_645
C7 H5A 3.3494 no . 2_645
C7 H9A 3.5640 no . 2_555
C7 H12A 3.3311 no . 2_645
C8 H5A 3.3232 no . 2_645
C8 H9A 3.2473 no . 2_555
C8 H12A 3.3736 no . 2_645
C9 H9A 3.3200 no . 2_555
C9 H11A 3.2945 no . 8_455
C9 H12A 3.2409 no . 2_645
C10 H10A 3.4743 no . 7_655
C10 H11A 3.5270 no . 2_645
C10 H11A 3.5022 no . 7_645
C10 H11A 2.9882 no . 8_455
C10 H12A 3.0499 no . 2_645
C11 H10A 2.9979 no . 7_655
C11 H10A 3.3281 no . 8_555
C11 H12A 2.9894 no . 2_645
C12 H10A 3.5471 no . 7_655
C12 H12A 3.1141 no . 2_645
H1A S1 3.4710 no . 2_655
H1A O1 1.9753 no . 5_766
H1A N1 3.1134 no . 5_766
H1A C1 3.5750 no . 2_645
H1A C1 2.8154 no . 5_766
H1A C2 3.2913 no . 2_645
H1A C2 3.3817 no . 6_556
H1A C3 3.4002 no . 2_655
H1A C4 3.5794 no . 2_655
H1A H1A 2.7895 no . 5_766
H5A C3 3.4544 no . 2_645
H5A C4 3.3398 no . 2_645
H5A C5 3.4911 no . 2_645
H5A C6 3.5289 no . 2_655
H5A C7 3.3494 no . 2_655
H5A C8 3.3232 no . 2_655
H5A H8A 3.3440 no . 2_655
H8A S1 3.1884 no . 2_545
H8A H5A 3.3440 no . 2_645
H8A H9A 3.4988 no . 2_555
H9A C7 3.5640 no . 2_545
H9A C8 3.2473 no . 2_545
H9A C9 3.3200 no . 2_545
H9A H8A 3.4988 no . 2_545
H9A H10A 3.3386 no . 8_455
H9A H11A 3.1848 no . 7_645
H9A H11A 3.1873 no . 8_455
H10A C10 3.4743 no . 7_645
H10A C11 2.9979 no . 7_645
H10A C11 3.3281 no . 8_455
H10A C12 3.5471 no . 7_645
H10A H9A 3.3386 no . 8_555
H10A H11A 3.3577 no . 2_645
H10A H11A 2.8007 no . 7_645
H10A H11A 2.6413 no . 8_455
H10A H12A 3.4835 no . 2_645
H11A C9 3.2945 no . 8_555
H11A C10 3.5270 no . 2_655
H11A C10 3.5022 no . 7_655
H11A C10 2.9882 no . 8_555
H11A H9A 3.1848 no . 7_655
H11A H9A 3.1873 no . 8_555
H11A H10A 3.3577 no . 2_655
H11A H10A 2.8007 no . 7_655
H11A H10A 2.6413 no . 8_555
H11A H12A 3.4071 no . 2_645
H12A C7 3.3311 no . 2_655
H12A C8 3.3736 no . 2_655
H12A C9 3.2409 no . 2_655
H12A C10 3.0499 no . 2_655
H12A C11 2.9894 no . 2_655
H12A C12 3.1141 no . 2_655
H12A H10A 3.4835 no . 2_655
H12A H11A 3.4071 no . 2_655
H12A H12A 3.5717 no . 2_645
H12A H12A 3.5717 no . 2_655

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O1 . . 5_766 2.821(3) 0.860 1.975 167.6 no
_chemical_name_systematic        Diphenylthienoisoindigo
_chemical_name_common            dph-TIIG
_exptl_crystal_recrystallization_method Sublimation
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_N-hexyldph-TIIG
_database_code_depnum_ccdc_archive 'CCDC 1524785'
_audit_update_record             
;
2016-12-27 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C36 H38 N2 O2 S2'
_chemical_formula_moiety         'C36 H38 N2 O2 S2'
_chemical_formula_weight         594.83
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   4.99713(13)
_cell_length_b                   10.7672(3)
_cell_length_c                   14.6977(4)
_cell_angle_alpha                102.0088(17)
_cell_angle_beta                 92.7147(16)
_cell_angle_gamma                101.1171(16)
_cell_volume                     755.83(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3560
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      68.15
_cell_measurement_temperature    171
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             316.00
_exptl_absorpt_coefficient_mu    1.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_T_max  0.963

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

_diffrn_ambient_temperature      171
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            8658
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_theta_max         68.17
_diffrn_reflns_theta_full        68.17
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2694
_reflns_number_gt                1775
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.2364
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2694
_refine_ls_number_parameters     191
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1365P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.580
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.33251(18) 0.26423(9) 0.44926(7) 0.0397(4) Uani 1.0 2 d . . .
O1 O 0.0014(5) 0.6804(3) 0.40082(18) 0.0474(8) Uani 1.0 2 d . . .
N1 N 0.2783(6) 0.5451(3) 0.3320(3) 0.0409(8) Uani 1.0 2 d . . .
C1 C 0.1075(8) 0.5867(4) 0.3975(3) 0.0386(9) Uani 1.0 2 d . . .
C2 C 0.0774(7) 0.4931(4) 0.4633(3) 0.0367(9) Uani 1.0 2 d . . .
C3 C 0.2389(7) 0.4004(4) 0.4275(3) 0.0355(9) Uani 1.0 2 d . . .
C4 C 0.3552(7) 0.4341(4) 0.3499(3) 0.0343(9) Uani 1.0 2 d . . .
C5 C 0.5195(8) 0.3504(4) 0.3065(3) 0.0407(10) Uani 1.0 2 d . . .
C6 C 0.5237(7) 0.2511(4) 0.3538(3) 0.0393(10) Uani 1.0 2 d . . .
C7 C 0.6666(7) 0.1434(4) 0.3302(3) 0.0372(9) Uani 1.0 2 d . . .
C8 C 0.6534(9) 0.0503(4) 0.3862(4) 0.0533(12) Uani 1.0 2 d . . .
C9 C 0.7914(9) -0.0510(4) 0.3657(4) 0.0570(13) Uani 1.0 2 d . . .
C10 C 0.9421(8) -0.0620(4) 0.2904(3) 0.0511(11) Uani 1.0 2 d . . .
C11 C 0.9561(9) 0.0270(4) 0.2336(3) 0.0500(11) Uani 1.0 2 d . . .
C12 C 0.8198(8) 0.1286(4) 0.2540(3) 0.0445(10) Uani 1.0 2 d . . .
C13 C 0.3744(8) 0.6138(4) 0.2607(3) 0.0455(10) Uani 1.0 2 d . . .
C14 C 0.2216(10) 0.5501(5) 0.1652(3) 0.0652(14) Uani 1.0 2 d . . .
C15 C 0.3349(11) 0.6114(6) 0.0861(4) 0.0764(16) Uani 1.0 2 d . . .
C16 C 0.2780(12) 0.7426(6) 0.0887(4) 0.0871(18) Uani 1.0 2 d . . .
C17 C 0.3231(15) 0.7916(8) -0.0022(5) 0.109(3) Uani 1.0 2 d . . .
C18 C 0.5966(15) 0.8138(8) -0.0259(5) 0.125(3) Uani 1.0 2 d . . .
H5 H 0.6134 0.3603 0.2529 0.0489 Uiso 1.0 2 calc R . .
H8 H 0.5484 0.0572 0.4385 0.0639 Uiso 1.0 2 calc R . .
H9 H 0.7811 -0.1124 0.4040 0.0684 Uiso 1.0 2 calc R . .
H10 H 1.0378 -0.1308 0.2768 0.0613 Uiso 1.0 2 calc R . .
H11 H 1.0591 0.0181 0.1807 0.0600 Uiso 1.0 2 calc R . .
H12 H 0.8317 0.1893 0.2150 0.0534 Uiso 1.0 2 calc R . .
H13A H 0.5725 0.6159 0.2569 0.0546 Uiso 1.0 2 calc R . .
H13B H 0.3500 0.7045 0.2788 0.0546 Uiso 1.0 2 calc R . .
H14A H 0.0265 0.5556 0.1680 0.0782 Uiso 1.0 2 calc R . .
H14B H 0.2301 0.4570 0.1506 0.0782 Uiso 1.0 2 calc R . .
H15A H 0.5356 0.6177 0.0893 0.0916 Uiso 1.0 2 calc R . .
H15B H 0.2549 0.5534 0.0256 0.0916 Uiso 1.0 2 calc R . .
H16A H 0.3969 0.8052 0.1407 0.1045 Uiso 1.0 2 calc R . .
H16B H 0.0856 0.7413 0.1026 0.1045 Uiso 1.0 2 calc R . .
H17A H 0.2088 0.7273 -0.0544 0.1310 Uiso 1.0 2 calc R . .
H17B H 0.2570 0.8737 0.0038 0.1310 Uiso 1.0 2 calc R . .
H18A H 0.6042 0.8447 -0.0841 0.1501 Uiso 1.0 2 calc R . .
H18B H 0.6632 0.7326 -0.0344 0.1501 Uiso 1.0 2 calc R . .
H18C H 0.7118 0.8793 0.0243 0.1501 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C3 1.708(5) yes . .
S1 C6 1.732(4) yes . .
O1 C1 1.221(6) yes . .
N1 C1 1.379(5) yes . .
N1 C4 1.394(6) yes . .
N1 C13 1.451(6) yes . .
C1 C2 1.527(6) yes . .
C2 C2 1.357(6) yes . 2_566
C2 C3 1.435(6) yes . .
C3 C4 1.386(6) yes . .
C4 C5 1.410(6) yes . .
C5 C6 1.394(6) yes . .
C6 C7 1.466(6) yes . .
C7 C8 1.418(7) yes . .
C7 C12 1.386(6) yes . .
C8 C9 1.388(7) yes . .
C9 C10 1.366(7) yes . .
C10 C11 1.390(7) yes . .
C11 C12 1.387(7) yes . .
C13 C14 1.523(6) yes . .
C14 C15 1.532(8) yes . .
C15 C16 1.486(9) yes . .
C16 C17 1.547(10) yes . .
C17 C18 1.414(10) yes . .
C5 H5 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13A 0.990 no . .
C13 H13B 0.990 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C3 S1 C6 91.6(2) yes . . .
C1 N1 C4 109.1(4) yes . . .
C1 N1 C13 124.1(4) yes . . .
C4 N1 C13 126.6(4) yes . . .
O1 C1 N1 125.7(4) yes . . .
O1 C1 C2 127.4(4) yes . . .
N1 C1 C2 107.0(4) yes . . .
C1 C2 C2 122.2(4) yes . . 2_566
C1 C2 C3 104.6(4) yes . . .
C2 C2 C3 133.2(4) yes 2_566 . .
S1 C3 C2 140.7(4) yes . . .
S1 C3 C4 111.0(3) yes . . .
C2 C3 C4 108.3(4) yes . . .
N1 C4 C3 111.0(4) yes . . .
N1 C4 C5 134.2(4) yes . . .
C3 C4 C5 114.7(4) yes . . .
C4 C5 C6 110.0(4) yes . . .
S1 C6 C5 112.6(3) yes . . .
S1 C6 C7 120.3(3) yes . . .
C5 C6 C7 127.1(4) yes . . .
C6 C7 C8 120.4(4) yes . . .
C6 C7 C12 122.2(4) yes . . .
C8 C7 C12 117.4(4) yes . . .
C7 C8 C9 121.1(5) yes . . .
C8 C9 C10 119.9(5) yes . . .
C9 C10 C11 120.4(5) yes . . .
C10 C11 C12 120.0(4) yes . . .
C7 C12 C11 121.2(5) yes . . .
N1 C13 C14 112.0(4) yes . . .
C13 C14 C15 113.8(4) yes . . .
C14 C15 C16 114.1(5) yes . . .
C15 C16 C17 114.9(5) yes . . .
C16 C17 C18 115.6(7) yes . . .
C4 C5 H5 125.010 no . . .
C6 C5 H5 125.013 no . . .
C7 C8 H8 119.459 no . . .
C9 C8 H8 119.458 no . . .
C8 C9 H9 120.065 no . . .
C10 C9 H9 120.060 no . . .
C9 C10 H10 119.826 no . . .
C11 C10 H10 119.814 no . . .
C10 C11 H11 119.998 no . . .
C12 C11 H11 120.000 no . . .
C7 C12 H12 119.383 no . . .
C11 C12 H12 119.379 no . . .
N1 C13 H13A 109.199 no . . .
N1 C13 H13B 109.206 no . . .
C14 C13 H13A 109.201 no . . .
C14 C13 H13B 109.198 no . . .
H13A C13 H13B 107.897 no . . .
C13 C14 H14A 108.800 no . . .
C13 C14 H14B 108.797 no . . .
C15 C14 H14A 108.797 no . . .
C15 C14 H14B 108.799 no . . .
H14A C14 H14B 107.675 no . . .
C14 C15 H15A 108.733 no . . .
C14 C15 H15B 108.741 no . . .
C16 C15 H15A 108.738 no . . .
C16 C15 H15B 108.741 no . . .
H15A C15 H15B 107.649 no . . .
C15 C16 H16A 108.549 no . . .
C15 C16 H16B 108.545 no . . .
C17 C16 H16A 108.546 no . . .
C17 C16 H16B 108.540 no . . .
H16A C16 H16B 107.536 no . . .
C16 C17 H17A 108.380 no . . .
C16 C17 H17B 108.376 no . . .
C18 C17 H17A 108.388 no . . .
C18 C17 H17B 108.381 no . . .
H17A C17 H17B 107.453 no . . .
C17 C18 H18A 109.470 no . . .
C17 C18 H18B 109.467 no . . .
C17 C18 H18C 109.474 no . . .
H18A C18 H18B 109.469 no . . .
H18A C18 H18C 109.477 no . . .
H18B C18 H18C 109.471 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C3 S1 C6 C5 0.8(3) no . . . .
C3 S1 C6 C7 -178.9(3) no . . . .
C6 S1 C3 C2 179.3(4) no . . . .
C6 S1 C3 C4 -0.7(3) no . . . .
C1 N1 C4 C3 -0.3(4) no . . . .
C1 N1 C4 C5 178.9(3) no . . . .
C4 N1 C1 O1 -179.0(3) no . . . .
C4 N1 C1 C2 0.6(4) no . . . .
C1 N1 C13 C14 -103.1(4) no . . . .
C13 N1 C1 O1 5.0(5) no . . . .
C13 N1 C1 C2 -175.4(3) no . . . .
C4 N1 C13 C14 81.6(4) no . . . .
C13 N1 C4 C3 175.5(3) no . . . .
C13 N1 C4 C5 -5.2(6) no . . . .
O1 C1 C2 C2 -0.7(5) no . . . 2_566
O1 C1 C2 C3 178.9(3) no . . . .
N1 C1 C2 C2 179.6(3) no . . . 2_566
N1 C1 C2 C3 -0.7(3) no . . . .
C1 C2 C2 C1 180.0(4) no . . 2_566 2_566
C1 C2 C2 C3 -0.4(6) no . . 2_566 2_566
C1 C2 C3 S1 -179.5(3) no . . . .
C1 C2 C3 C4 0.5(3) no . . . .
C2 C2 C3 S1 0.1(7) no 2_566 . . .
C2 C2 C3 C4 -179.8(4) no 2_566 . . .
C3 C2 C2 C1 0.4(6) no . . 2_566 2_566
C3 C2 C2 C3 180.0(4) no . . 2_566 2_566
S1 C3 C4 N1 179.87(18) no . . . .
S1 C3 C4 C5 0.5(4) no . . . .
C2 C3 C4 N1 -0.2(4) no . . . .
C2 C3 C4 C5 -179.6(3) no . . . .
N1 C4 C5 C6 -179.1(3) no . . . .
C3 C4 C5 C6 0.1(4) no . . . .
C4 C5 C6 S1 -0.7(4) no . . . .
C4 C5 C6 C7 179.0(3) no . . . .
S1 C6 C7 C8 -1.1(4) no . . . .
S1 C6 C7 C12 179.4(2) no . . . .
C5 C6 C7 C8 179.3(3) no . . . .
C5 C6 C7 C12 -0.2(5) no . . . .
C6 C7 C8 C9 -178.9(3) no . . . .
C6 C7 C12 C11 179.2(3) no . . . .
C8 C7 C12 C11 -0.3(5) no . . . .
C12 C7 C8 C9 0.7(5) no . . . .
C7 C8 C9 C10 -0.2(6) no . . . .
C8 C9 C10 C11 -0.6(6) no . . . .
C9 C10 C11 C12 0.9(6) no . . . .
C10 C11 C12 C7 -0.5(6) no . . . .
N1 C13 C14 C15 -174.4(4) no . . . .
C13 C14 C15 C16 -71.3(6) no . . . .
C14 C15 C16 C17 -165.2(4) no . . . .
C15 C16 C17 C18 -65.5(7) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 O1 2.860(3) no . 2_566
S1 C1 3.579(4) no . 2_566
S1 C8 3.069(5) no . .
O1 C2 2.997(5) no . 2_566
O1 C3 3.533(5) no . .
O1 C3 3.061(5) no . 2_566
O1 C4 3.439(5) no . .
O1 C13 2.914(5) no . .
C1 C3 3.162(6) no . 2_566
C1 C14 3.442(6) no . .
C2 C5 3.588(6) no . .
C4 C14 3.307(7) no . .
C5 C12 3.046(6) no . .
C5 C13 3.249(7) no . .
C7 C10 2.800(6) no . .
C8 C11 2.760(7) no . .
C9 C12 2.774(7) no . .
C13 C16 3.186(8) no . .
C15 C18 3.124(11) no . .
S1 C1 3.412(4) no . 2_666
S1 C2 3.528(4) no . 2_666
S1 C7 3.558(4) no . 1_455
O1 C9 3.387(6) no . 1_465
O1 C10 3.544(6) no . 1_465
O1 C13 3.532(5) no . 1_455
C1 S1 3.412(4) no . 2_666
C1 C5 3.496(5) no . 1_455
C2 S1 3.528(4) no . 2_666
C2 C3 3.573(5) no . 2_666
C2 C5 3.422(5) no . 1_455
C2 C6 3.477(5) no . 1_455
C3 C2 3.573(5) no . 2_666
C3 C3 3.372(5) no . 2_666
C3 C7 3.577(5) no . 1_455
C5 C1 3.496(5) no . 1_655
C5 C2 3.422(5) no . 1_655
C6 C2 3.477(5) no . 1_655
C6 C11 3.479(5) no . 1_455
C7 S1 3.558(4) no . 1_655
C7 C3 3.577(5) no . 1_655
C9 O1 3.387(6) no . 1_645
C10 O1 3.544(6) no . 1_645
C11 C6 3.479(5) no . 1_655
C13 O1 3.532(5) no . 1_655
S1 H5 3.5263 no . .
S1 H8 2.6374 no . .
O1 H13B 2.5759 no . .
O1 H14A 3.4239 no . .
N1 H5 2.9365 no . .
N1 H14A 2.6992 no . .
N1 H14B 2.6202 no . .
C1 H13A 3.1955 no . .
C1 H13B 2.5792 no . .
C1 H14A 3.3173 no . .
C3 H5 3.2518 no . .
C4 H13A 2.7045 no . .
C4 H13B 3.2956 no . .
C4 H14B 3.0367 no . .
C5 H12 2.7435 no . .
C5 H13A 3.0602 no . .
C5 H14B 3.1742 no . .
C6 H8 2.6633 no . .
C6 H12 2.6651 no . .
C7 H5 2.8508 no . .
C7 H9 3.2995 no . .
C7 H11 3.2695 no . .
C8 H10 3.2418 no . .
C8 H12 3.2607 no . .
C9 H11 3.2454 no . .
C10 H8 3.2362 no . .
C10 H12 3.2585 no . .
C11 H9 3.2493 no . .
C12 H5 2.8798 no . .
C12 H8 3.2562 no . .
C12 H10 3.2605 no . .
C13 H5 3.1663 no . .
C13 H15A 2.6881 no . .
C13 H15B 3.3832 no . .
C13 H16A 2.9698 no . .
C13 H16B 3.3386 no . .
C14 H5 3.4740 no . .
C14 H16A 2.8213 no . .
C14 H16B 2.6109 no . .
C15 H13A 2.7129 no . .
C15 H13B 2.7924 no . .
C15 H17A 2.7335 no . .
C15 H17B 3.3745 no . .
C15 H18B 2.8178 no . .
C15 H18C 3.4415 no . .
C16 H13A 3.4593 no . .
C16 H13B 2.9218 no . .
C16 H14A 2.6700 no . .
C16 H14B 3.3523 no . .
C16 H18A 3.3438 no . .
C16 H18B 2.7055 no . .
C16 H18C 2.7030 no . .
C17 H15A 2.8498 no . .
C17 H15B 2.6408 no . .
C18 H15A 2.9498 no . .
C18 H15B 3.2409 no . .
C18 H16A 2.7001 no . .
C18 H16B 3.3159 no . .
H5 H12 2.3015 no . .
H5 H13A 2.7878 no . .
H5 H14B 2.8565 no . .
H8 H9 2.3309 no . .
H9 H10 2.3140 no . .
H10 H11 2.3372 no . .
H11 H12 2.3277 no . .
H13A H14A 2.8631 no . .
H13A H14B 2.4085 no . .
H13A H15A 2.4665 no . .
H13A H15B 3.5577 no . .
H13A H16A 3.1367 no . .
H13B H14A 2.3447 no . .
H13B H14B 2.8626 no . .
H13B H15A 2.9974 no . .
H13B H16A 2.4925 no . .
H13B H16B 2.9853 no . .
H14A H15A 2.8639 no . .
H14A H15B 2.4293 no . .
H14A H16A 3.0680 no . .
H14A H16B 2.3684 no . .
H14B H15A 2.4286 no . .
H14B H15B 2.2883 no . .
H14B H16B 3.4774 no . .
H15A H16A 2.2544 no . .
H15A H16B 2.8197 no . .
H15A H17A 3.1580 no . .
H15A H18B 2.4456 no . .
H15A H18C 3.1399 no . .
H15B H16A 2.8201 no . .
H15B H16B 2.4261 no . .
H15B H17A 2.4489 no . .
H15B H17B 3.5267 no . .
H15B H18B 2.8323 no . .
H16A H17A 2.8728 no . .
H16A H17B 2.4004 no . .
H16A H18A 3.5928 no . .
H16A H18B 2.9821 no . .
H16A H18C 2.5253 no . .
H16B H17A 2.3988 no . .
H16B H17B 2.3196 no . .
H16B H18C 3.5469 no . .
H17A H18A 2.2446 no . .
H17A H18B 2.2640 no . .
H17A H18C 2.7722 no . .
H17B H18A 2.2427 no . .
H17B H18B 2.7722 no . .
H17B H18C 2.2660 no . .
S1 H9 2.9784 no . 2_656
O1 H8 3.5900 no . 2_666
O1 H9 2.6640 no . 1_465
O1 H10 2.9866 no . 1_465
O1 H13A 2.8169 no . 1_455
N1 H5 3.5320 no . 1_455
C1 H5 3.4035 no . 1_455
C1 H13A 3.4047 no . 1_455
C4 H12 3.5214 no . 1_455
C5 H12 3.5947 no . 1_455
C5 H18A 3.4543 no . 2_665
C6 H11 3.5630 no . 1_455
C7 H11 3.5239 no . 1_455
C8 H8 3.1675 no . 2_656
C8 H10 3.4297 no . 1_455
C9 H8 3.4160 no . 2_656
C9 H13A 3.5431 no . 1_545
C9 H13B 3.0865 no . 1_545
C10 H8 3.5043 no . 1_655
C10 H13A 3.5236 no . 1_545
C10 H13B 3.4659 no . 1_545
C10 H13B 3.5128 no . 1_645
C10 H16A 3.3057 no . 1_545
C10 H16A 3.5307 no . 1_645
C10 H16B 3.3106 no . 1_645
C11 H16A 3.3289 no . 1_545
C11 H16B 3.4651 no . 1_645
C11 H18A 3.4806 no . 2_765
C11 H18C 3.2153 no . 1_545
C12 H18A 3.2922 no . 2_665
C13 H9 3.4577 no . 1_565
C13 H10 3.4642 no . 1_465
C14 H15B 3.4380 no . 2_565
C14 H17A 3.3710 no . 2_565
C14 H18B 3.4118 no . 2_665
C15 H15A 3.3584 no . 2_665
C15 H15B 3.2932 no . 2_565
C15 H15B 3.2489 no . 2_665
C16 H10 3.2114 no . 1_465
C16 H11 3.3984 no . 1_465
C16 H18B 3.4623 no . 1_455
C17 H12 3.2431 no . 2_665
C17 H18B 3.2281 no . 1_455
C17 H18C 3.3832 no . 1_455
C18 H5 3.4717 no . 2_665
C18 H11 3.5076 no . 2_765
C18 H12 3.4170 no . 2_665
C18 H14B 3.3925 no . 2_665
C18 H16B 3.3256 no . 1_655
C18 H17A 3.3855 no . 1_655
C18 H17B 3.2285 no . 1_655
C18 H17B 3.2465 no . 2_675
H5 N1 3.5320 no . 1_655
H5 C1 3.4035 no . 1_655
H5 C18 3.4717 no . 2_665
H5 H14A 3.1469 no . 1_655
H5 H14B 3.5632 no . 1_655
H5 H17A 3.1002 no . 2_665
H5 H18A 2.9581 no . 2_665
H5 H18B 3.3072 no . 2_665
H8 O1 3.5900 no . 2_666
H8 C8 3.1675 no . 2_656
H8 C9 3.4160 no . 2_656
H8 C10 3.5043 no . 1_455
H8 H8 2.4078 no . 2_656
H8 H9 2.9307 no . 2_656
H8 H10 3.4192 no . 1_455
H9 S1 2.9784 no . 2_656
H9 O1 2.6640 no . 1_645
H9 C13 3.4577 no . 1_545
H9 H8 2.9307 no . 2_656
H9 H13A 3.2084 no . 1_545
H9 H13B 2.8969 no . 1_545
H10 O1 2.9866 no . 1_645
H10 C8 3.4297 no . 1_655
H10 C13 3.4642 no . 1_645
H10 C16 3.2114 no . 1_645
H10 H8 3.4192 no . 1_655
H10 H13A 3.1764 no . 1_545
H10 H13B 3.5556 no . 1_545
H10 H13B 2.5816 no . 1_645
H10 H14A 3.4105 no . 1_645
H10 H16A 3.5639 no . 1_545
H10 H16A 2.8167 no . 1_645
H10 H16B 2.6877 no . 1_645
H11 C6 3.5630 no . 1_655
H11 C7 3.5239 no . 1_655
H11 C16 3.3984 no . 1_645
H11 C18 3.5076 no . 2_765
H11 H16A 3.5886 no . 1_545
H11 H16A 3.0777 no . 1_645
H11 H16B 2.9936 no . 1_645
H11 H17B 3.0514 no . 1_645
H11 H17B 3.5819 no . 2_665
H11 H18A 2.6785 no . 2_765
H11 H18C 2.7790 no . 1_545
H11 H18C 3.5835 no . 2_765
H12 C4 3.5214 no . 1_655
H12 C5 3.5947 no . 1_655
H12 C17 3.2431 no . 2_665
H12 C18 3.4170 no . 2_665
H12 H14B 3.5023 no . 1_655
H12 H17A 2.7058 no . 2_665
H12 H17B 3.1367 no . 2_665
H12 H18A 2.7536 no . 2_665
H12 H18A 3.5213 no . 2_765
H13A O1 2.8169 no . 1_655
H13A C1 3.4047 no . 1_655
H13A C9 3.5431 no . 1_565
H13A C10 3.5236 no . 1_565
H13A H9 3.2084 no . 1_565
H13A H10 3.1764 no . 1_565
H13A H14A 2.7883 no . 1_655
H13B C9 3.0865 no . 1_565
H13B C10 3.5128 no . 1_465
H13B C10 3.4659 no . 1_565
H13B H9 2.8969 no . 1_565
H13B H10 2.5816 no . 1_465
H13B H10 3.5556 no . 1_565
H14A H5 3.1469 no . 1_455
H14A H10 3.4105 no . 1_465
H14A H13A 2.7883 no . 1_455
H14A H15A 2.9142 no . 1_455
H14A H15B 3.0077 no . 2_565
H14A H17A 3.1246 no . 2_565
H14B C18 3.3925 no . 2_665
H14B H5 3.5632 no . 1_455
H14B H12 3.5023 no . 1_455
H14B H15B 3.4312 no . 2_565
H14B H17A 2.7582 no . 2_565
H14B H18A 3.4622 no . 2_665
H14B H18B 2.5350 no . 2_665
H15A C15 3.3584 no . 2_665
H15A H14A 2.9142 no . 1_655
H15A H15A 3.1995 no . 2_665
H15A H15B 2.6380 no . 2_665
H15A H16B 2.7918 no . 1_655
H15B C14 3.4380 no . 2_565
H15B C15 3.2932 no . 2_565
H15B C15 3.2489 no . 2_665
H15B H14A 3.0077 no . 2_565
H15B H14B 3.4312 no . 2_565
H15B H15A 2.6380 no . 2_665
H15B H15B 2.5900 no . 2_565
H15B H15B 2.9649 no . 2_665
H15B H16B 3.4119 no . 2_565
H15B H17A 3.5513 no . 2_565
H15B H18B 3.2120 no . 2_665
H16A C10 3.5307 no . 1_465
H16A C10 3.3057 no . 1_565
H16A C11 3.3289 no . 1_565
H16A H10 2.8167 no . 1_465
H16A H10 3.5639 no . 1_565
H16A H11 3.0777 no . 1_465
H16A H11 3.5886 no . 1_565
H16B C10 3.3106 no . 1_465
H16B C11 3.4651 no . 1_465
H16B C18 3.3256 no . 1_455
H16B H10 2.6877 no . 1_465
H16B H11 2.9936 no . 1_465
H16B H15A 2.7918 no . 1_455
H16B H15B 3.4119 no . 2_565
H16B H18B 2.8212 no . 1_455
H16B H18C 2.9322 no . 1_455
H17A C14 3.3710 no . 2_565
H17A C18 3.3855 no . 1_455
H17A H5 3.1002 no . 2_665
H17A H12 2.7058 no . 2_665
H17A H14A 3.1246 no . 2_565
H17A H14B 2.7582 no . 2_565
H17A H15B 3.5513 no . 2_565
H17A H18A 3.5349 no . 1_455
H17A H18B 2.7664 no . 1_455
H17A H18C 3.3523 no . 1_455
H17B C18 3.2285 no . 1_455
H17B C18 3.2465 no . 2_675
H17B H11 3.0514 no . 1_465
H17B H11 3.5819 no . 2_665
H17B H12 3.1367 no . 2_665
H17B H17B 3.3040 no . 2_675
H17B H18A 3.3836 no . 1_455
H17B H18A 2.9479 no . 2_675
H17B H18B 3.0289 no . 1_455
H17B H18C 2.7658 no . 1_455
H17B H18C 2.7524 no . 2_675
H18A C5 3.4543 no . 2_665
H18A C11 3.4806 no . 2_765
H18A C12 3.2922 no . 2_665
H18A H5 2.9581 no . 2_665
H18A H11 2.6785 no . 2_765
H18A H12 2.7536 no . 2_665
H18A H12 3.5213 no . 2_765
H18A H14B 3.4622 no . 2_665
H18A H17A 3.5349 no . 1_655
H18A H17B 3.3836 no . 1_655
H18A H17B 2.9479 no . 2_675
H18A H18C 3.5990 no . 2_675
H18B C14 3.4118 no . 2_665
H18B C16 3.4623 no . 1_655
H18B C17 3.2281 no . 1_655
H18B H5 3.3072 no . 2_665
H18B H14B 2.5350 no . 2_665
H18B H15B 3.2120 no . 2_665
H18B H16B 2.8212 no . 1_655
H18B H17A 2.7664 no . 1_655
H18B H17B 3.0289 no . 1_655
H18C C11 3.2153 no . 1_565
H18C C17 3.3832 no . 1_655
H18C H11 2.7790 no . 1_565
H18C H11 3.5835 no . 2_765
H18C H16B 2.9322 no . 1_655
H18C H17A 3.3523 no . 1_655
H18C H17B 2.7658 no . 1_655
H18C H17B 2.7524 no . 2_675
H18C H18A 3.5990 no . 2_675

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

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

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        'N,N-Dihexyl diphenylthienoisoindigo'
_chemical_name_common            'N-hexyl dph-TIIG'
_exptl_crystal_recrystallization_method Sublimation
