# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_C4BTBT_F2TCNQ
_database_code_depnum_ccdc_archive 'CCDC 1031364'
_audit_update_record             
;
2014-10-28 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C34 H26 F2 N4 S2'
_chemical_formula_moiety         'C34 H26 F2 N4 S2'
_chemical_formula_weight         592.72
_chemical_melting_point          ?

#==============================================================================
# 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                   7.056(2)
_cell_length_b                   7.8550(19)
_cell_length_c                   14.793(5)
_cell_angle_alpha                71.82(5)
_cell_angle_beta                 76.48(4)
_cell_angle_gamma                73.25(4)
_cell_volume                     736.5(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2668
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             308.00
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_T_max  0.956

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

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            7050
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_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), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             3224
_reflns_number_gt                1763
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0790
_refine_ls_wR_factor_ref         0.1111
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3224
_refine_ls_number_parameters     203
_refine_ls_goodness_of_fit_ref   1.458
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.035
_refine_diff_density_max         1.660
_refine_diff_density_min         -0.608
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(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)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
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 0.09387(14) 0.72326(12) 0.99517(8) 0.0494(4) Uani 1.0 2 d . . .
F1 F 0.2768(4) 1.1081(3) 1.15637(19) 0.0687(9) Uani 1.0 2 d . . .
N1 N 0.2083(7) 0.7802(6) 1.3303(4) 0.0843(16) Uani 1.0 2 d . . .
N2 N 0.5035(6) 0.3881(5) 1.1669(3) 0.0739(14) Uani 1.0 2 d . . .
C1 C 0.4388(5) 1.1855(5) 1.0006(3) 0.0416(11) Uani 1.0 2 d . . .
C2 C 0.3894(5) 1.0564(5) 1.0793(3) 0.0426(11) Uani 1.0 2 d . . .
C3 C 0.4459(5) 0.8630(5) 1.0845(3) 0.0421(11) Uani 1.0 2 d . . .
C4 C 0.3966(5) 0.7302(5) 1.1667(3) 0.0453(11) Uani 1.0 2 d . . .
C5 C 0.0533(5) 0.9636(5) 0.9637(3) 0.0432(11) Uani 1.0 2 d . . .
C6 C 0.2904(7) 0.7650(5) 1.2564(4) 0.0569(14) Uani 1.0 2 d . . .
C7 C 0.2200(6) 1.0730(5) 0.7883(4) 0.0520(13) Uani 1.0 2 d . . .
C8 C -0.0784(6) 0.5730(5) 1.1840(4) 0.0557(13) Uani 1.0 2 d . . .
C9 C -0.0390(5) 0.7264(5) 1.1095(3) 0.0463(11) Uani 1.0 2 d . . .
C11 C -0.1857(6) 0.5953(6) 1.2714(4) 0.0586(14) Uani 1.0 2 d . . .
C12 C 0.2554(6) 1.2253(6) 0.7151(4) 0.0600(14) Uani 1.0 2 d . . .
C14 C -0.2254(8) 0.4321(7) 1.3537(4) 0.0803(18) Uani 1.0 2 d . . .
C15 C 0.1141(13) 0.2830(12) 1.3921(8) 0.185(4) Uani 1.0 2 d . . .
C16 C 0.2829(13) 0.1692(11) 1.4365(6) 0.155(4) Uani 1.0 2 d . . .
C17 C -0.0636(15) 0.3206(14) 1.3987(8) 0.219(5) Uani 1.0 2 d . . .
C19 C 0.1122(5) 1.0931(5) 0.8759(3) 0.0432(11) Uani 1.0 2 d . . .
C20 C 0.4564(6) 0.5397(5) 1.1667(3) 0.0525(13) Uani 1.0 2 d . . .
H1 H 0.2684 0.9561 0.7780 0.0626 Uiso 1.0 2 calc R . .
H2 H -0.0321 0.4562 1.1736 0.0654 Uiso 1.0 2 calc R . .
H3 H 0.3275 1.2115 0.6556 0.0696 Uiso 1.0 2 calc R . .
H4 H -0.3279 0.4733 1.4038 0.0907 Uiso 1.0 2 calc R . .
H5 H -0.2698 0.3492 1.3309 0.0907 Uiso 1.0 2 calc R . .
H6 H 0.1494 0.3979 1.3843 0.1820 Uiso 1.0 2 calc R . .
H7 H 0.1644 0.2452 1.3328 0.1820 Uiso 1.0 2 calc R . .
H8 H 0.2394 0.0763 1.4909 0.1798 Uiso 1.0 2 calc R . .
H9 H 0.3855 0.1114 1.3929 0.1799 Uiso 1.0 2 calc R . .
H10 H 0.3355 0.2469 1.4582 0.1799 Uiso 1.0 2 calc R . .
H11 H 0.3974 1.3086 1.0018 0.0499 Uiso 1.0 2 calc R . .
H12 H -0.0902 0.3457 1.4613 0.2273 Uiso 1.0 2 calc R . .
H13 H -0.0751 0.1962 1.4073 0.2272 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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 C5 1.750(4) yes . .
S1 C9 1.735(5) yes . .
F1 C2 1.332(5) yes . .
N1 C6 1.136(8) yes . .
N2 C20 1.140(6) yes . .
C1 C2 1.335(5) yes . .
C1 C3 1.426(6) yes . 2_677
C2 C3 1.437(5) yes . .
C3 C4 1.381(5) yes . .
C4 C6 1.428(7) yes . .
C4 C20 1.432(6) yes . .
C5 C5 1.342(6) yes . 2_577
C5 C19 1.436(5) yes . .
C7 C12 1.380(6) yes . .
C7 C19 1.372(6) yes . .
C8 C9 1.402(5) yes . .
C8 C11 1.372(7) yes . .
C9 C19 1.428(6) yes . 2_577
C11 C12 1.413(7) yes . 2_577
C11 C14 1.509(6) yes . .
C14 C17 1.389(11) yes . .
C15 C16 1.426(12) yes . .
C15 C17 1.190(14) yes . .
C1 H11 0.930 no . .
C7 H1 0.930 no . .
C8 H2 0.930 no . .
C12 H3 0.930 no . .
C14 H4 0.970 no . .
C14 H5 0.970 no . .
C15 H6 0.970 no . .
C15 H7 0.970 no . .
C16 H8 0.960 no . .
C16 H9 0.960 no . .
C16 H10 0.960 no . .
C17 H12 0.970 no . .
C17 H13 0.970 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
C5 S1 C9 90.05(19) yes . . .
C2 C1 C3 120.9(4) yes . . 2_677
F1 C2 C1 119.0(4) yes . . .
F1 C2 C3 117.7(3) yes . . .
C1 C2 C3 123.3(4) yes . . .
C1 C3 C2 115.8(3) yes 2_677 . .
C1 C3 C4 121.3(4) yes 2_677 . .
C2 C3 C4 122.9(4) yes . . .
C3 C4 C6 125.2(4) yes . . .
C3 C4 C20 120.0(4) yes . . .
C6 C4 C20 114.8(4) yes . . .
S1 C5 C5 112.5(3) yes . . 2_577
S1 C5 C19 131.8(3) yes . . .
C5 C5 C19 115.6(4) yes 2_577 . .
N1 C6 C4 175.4(4) yes . . .
C12 C7 C19 120.3(4) yes . . .
C9 C8 C11 120.3(4) yes . . .
S1 C9 C8 126.3(4) yes . . .
S1 C9 C19 113.7(3) yes . . 2_577
C8 C9 C19 120.0(4) yes . . 2_577
C8 C11 C12 119.0(4) yes . . 2_577
C8 C11 C14 121.3(4) yes . . .
C12 C11 C14 119.6(5) yes 2_577 . .
C7 C12 C11 121.3(5) yes . . 2_577
C11 C14 C17 116.8(6) yes . . .
C16 C15 C17 145.6(10) yes . . .
C14 C17 C15 144.5(10) yes . . .
C5 C19 C7 132.8(4) yes . . .
C5 C19 C9 108.1(4) yes . . 2_577
C7 C19 C9 119.1(4) yes . . 2_577
N2 C20 C4 179.8(4) yes . . .
C2 C1 H11 119.150 no . . .
C3 C1 H11 119.954 no 2_677 . .
C12 C7 H1 119.887 no . . .
C19 C7 H1 119.774 no . . .
C9 C8 H2 119.499 no . . .
C11 C8 H2 120.245 no . . .
C7 C12 H3 120.213 no . . .
C11 C12 H3 118.470 no 2_577 . .
C11 C14 H4 110.119 no . . .
C11 C14 H5 110.005 no . . .
C17 C14 H4 106.242 no . . .
C17 C14 H5 104.120 no . . .
H4 C14 H5 109.175 no . . .
C16 C15 H6 94.902 no . . .
C16 C15 H7 93.645 no . . .
C17 C15 H6 105.317 no . . .
C17 C15 H7 105.316 no . . .
H6 C15 H7 108.923 no . . .
C15 C16 H8 109.041 no . . .
C15 C16 H9 112.341 no . . .
C15 C16 H10 107.076 no . . .
H8 C16 H9 109.441 no . . .
H8 C16 H10 109.446 no . . .
H9 C16 H10 109.439 no . . .
C14 C17 H12 104.934 no . . .
C14 C17 H13 104.206 no . . .
C15 C17 H12 95.590 no . . .
C15 C17 H13 95.712 no . . .
H12 C17 H13 109.150 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
C5 S1 C9 C8 179.2(4) no . . . .
C5 S1 C9 C19 -0.4(3) no . . . 2_577
C9 S1 C5 C5 0.1(3) no . . . 2_577
C9 S1 C5 C19 -179.7(4) no . . . .
C2 C1 C3 C2 0.3(6) no . . 2_677 2_677
C2 C1 C3 C4 179.1(4) no . . 2_677 2_677
C3 C1 C2 F1 -178.2(4) no 2_677 . . .
C3 C1 C2 C3 -0.3(7) no 2_677 . . .
F1 C2 C3 C1 178.2(3) no . . . 2_677
F1 C2 C3 C4 -3.1(6) no . . . .
C1 C2 C3 C1 0.3(6) no . . . 2_677
C1 C2 C3 C4 179.0(4) no . . . .
C1 C3 C4 C6 176.8(4) no 2_677 . . .
C1 C3 C4 C20 -1.8(6) no 2_677 . . .
C2 C3 C4 C6 -1.8(7) no . . . .
C2 C3 C4 C20 179.5(4) no . . . .
S1 C5 C5 S1 180(259050) no . . 2_577 2_577
S1 C5 C5 C19 0.2(5) no . . 2_577 2_577
S1 C5 C19 C7 -0.5(8) no . . . .
S1 C5 C19 C9 -179.8(3) no . . . 2_577
C5 C5 C19 C7 179.7(4) no 2_577 . . .
C5 C5 C19 C9 0.5(5) no 2_577 . . 2_577
C19 C5 C5 S1 -0.2(5) no . . 2_577 2_577
C19 C5 C5 C19 180(369136) no . . 2_577 2_577
C12 C7 C19 C5 -179.7(4) no . . . .
C12 C7 C19 C9 -0.6(7) no . . . 2_577
C19 C7 C12 C11 1.2(7) no . . . 2_577
C9 C8 C11 C12 -0.0(7) no . . . 2_577
C9 C8 C11 C14 -178.3(4) no . . . .
C11 C8 C9 S1 179.9(4) no . . . .
C11 C8 C9 C19 -0.6(7) no . . . 2_577
S1 C9 C19 C5 0.6(5) no . . 2_577 2_577
S1 C9 C19 C7 179.9(3) no . . 2_577 2_577
C8 C9 C19 C5 -179.1(4) no . . 2_577 2_577
C8 C9 C19 C7 0.3(6) no . . 2_577 2_577
C8 C11 C12 C7 0.9(7) no . . 2_577 2_577
C8 C11 C14 C17 72.2(7) no . . . .
C12 C11 C14 C17 -106.1(5) no 2_577 . . .
C14 C11 C12 C7 179.2(5) no . . 2_577 2_577
C11 C14 C17 C15 -15(3) no . . . .
C16 C15 C17 C14 -179.3(15) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C7 3.549(5) no . .
F1 N1 3.080(5) no . .
F1 C4 2.807(5) no . .
F1 C6 2.625(5) no . .
N1 C3 3.572(7) no . .
N1 C20 3.384(7) no . .
N2 C1 3.558(5) no . 2_677
N2 C3 3.477(5) no . .
N2 C6 3.425(7) no . .
C1 C1 2.796(6) no . 2_677
C1 C20 2.839(6) no . 2_677
C2 C2 2.741(6) no . 2_677
C2 C6 2.985(6) no . .
C3 C3 2.857(5) no . 2_677
C7 C8 2.796(6) no . 2_577
C8 C15 3.509(11) no . .
C8 C17 3.184(11) no . .
C9 C12 2.764(7) no . 2_577
C11 C15 3.119(10) no . .
C11 C19 2.807(6) no . 2_577
C12 C17 3.453(10) no . 2_577
S1 F1 3.538(4) no . 2_577
S1 N2 3.358(5) no . 2_667
S1 C1 3.588(5) no . 2_677
F1 S1 3.538(4) no . 2_577
F1 N2 3.127(6) no . 1_565
F1 C5 3.495(6) no . 2_577
N1 C7 3.570(7) no . 2_577
N1 C12 3.505(8) no . 2_577
N2 S1 3.358(5) no . 2_667
N2 F1 3.127(6) no . 1_545
N2 C1 3.489(7) no . 1_545
N2 C2 3.594(7) no . 1_545
N2 C7 3.521(5) no . 2_667
C1 S1 3.588(5) no . 2_677
C1 N2 3.489(7) no . 1_565
C1 C5 3.546(5) no . 2_677
C1 C9 3.377(6) no . 2_577
C2 N2 3.594(7) no . 1_565
C2 C5 3.571(7) no . .
C2 C5 3.385(6) no . 2_577
C2 C7 3.484(7) no . 2_677
C2 C19 3.522(6) no . 2_677
C3 C5 3.415(6) no . .
C3 C5 3.546(5) no . 2_577
C3 C7 3.564(7) no . 2_677
C3 C9 3.553(6) no . 1_655
C3 C19 3.432(6) no . 2_677
C4 C8 3.595(6) no . 1_655
C4 C9 3.384(6) no . .
C4 C11 3.394(7) no . 1_655
C4 C12 3.478(8) no . 2_677
C4 C19 3.585(6) no . 2_577
C5 F1 3.495(6) no . 2_577
C5 C1 3.546(5) no . 2_677
C5 C2 3.571(7) no . .
C5 C2 3.385(6) no . 2_577
C5 C3 3.415(6) no . .
C5 C3 3.546(5) no . 2_577
C6 C11 3.585(6) no . 1_655
C6 C12 3.354(7) no . 2_677
C6 C19 3.543(7) no . 2_577
C7 N1 3.570(7) no . 2_577
C7 N2 3.521(5) no . 2_667
C7 C2 3.484(7) no . 2_677
C7 C3 3.564(7) no . 2_677
C8 C4 3.595(6) no . 1_455
C8 C20 3.440(7) no . 1_455
C9 C1 3.377(6) no . 2_577
C9 C3 3.553(6) no . 1_455
C9 C4 3.384(6) no . .
C9 C20 3.570(6) no . .
C11 C4 3.394(7) no . 1_455
C11 C6 3.585(6) no . 1_455
C11 C20 3.442(8) no . 1_455
C12 N1 3.505(8) no . 2_577
C12 C4 3.478(8) no . 2_677
C12 C6 3.354(7) no . 2_677
C19 C2 3.522(6) no . 2_677
C19 C3 3.432(6) no . 2_677
C19 C4 3.585(6) no . 2_577
C19 C6 3.543(7) no . 2_577
C20 C8 3.440(7) no . 1_655
C20 C9 3.570(6) no . .
C20 C11 3.442(8) no . 1_655
S1 H1 3.3110 no . .
S1 H2 2.9462 no . .
F1 H11 2.4592 no . .
N2 H11 2.9715 no . 2_677
C2 H11 3.2766 no . 2_677
C3 H11 3.2703 no . .
C4 H11 2.6346 no . 2_677
C5 H1 2.8206 no . .
C8 H3 3.2296 no . 2_577
C8 H4 3.2887 no . .
C8 H5 2.6932 no . .
C8 H6 3.4156 no . .
C8 H7 3.1774 no . .
C9 H1 3.2582 no . 2_577
C11 H1 3.2711 no . 2_577
C11 H6 2.9836 no . .
C11 H7 3.1726 no . .
C11 H12 2.9793 no . .
C11 H13 3.1419 no . .
C12 H2 3.2464 no . 2_577
C12 H4 2.5765 no . 2_577
C12 H5 3.2233 no . 2_577
C14 H2 2.6705 no . .
C14 H3 2.6494 no . 2_577
C14 H6 2.7097 no . .
C14 H7 2.7153 no . .
C15 H2 3.3724 no . .
C15 H4 3.0354 no . .
C15 H5 2.9104 no . .
C16 H12 2.5976 no . .
C16 H13 2.5992 no . .
C17 H2 3.1391 no . .
C17 H3 3.5407 no . 2_577
C17 H8 2.7343 no . .
C17 H9 3.1157 no . .
C17 H10 2.9895 no . .
C19 H2 3.2880 no . 2_577
C19 H3 3.2258 no . .
C20 H11 2.5198 no . 2_677
H1 H3 2.3112 no . .
H2 H4 3.5740 no . .
H2 H5 2.5893 no . .
H2 H6 3.4937 no . .
H2 H7 2.8253 no . .
H2 H13 3.4175 no . .
H3 H4 2.3554 no . 2_577
H3 H5 3.4204 no . 2_577
H3 H12 3.4839 no . 2_577
H4 H6 3.2056 no . .
H4 H7 3.5014 no . .
H4 H12 1.9252 no . .
H4 H13 2.3784 no . .
H5 H6 3.3841 no . .
H5 H7 2.9388 no . .
H5 H12 2.5325 no . .
H5 H13 1.8803 no . .
H6 H8 2.5160 no . .
H6 H9 2.3702 no . .
H6 H10 1.8136 no . .
H6 H12 1.8787 no . .
H6 H13 2.4482 no . .
H7 H8 2.3975 no . .
H7 H9 1.8573 no . .
H7 H10 2.4434 no . .
H7 H12 2.4462 no . .
H7 H13 1.8596 no . .
H8 H12 2.6716 no . .
H8 H13 2.5865 no . .
H9 H12 3.4188 no . .
H9 H13 3.0932 no . .
H10 H12 2.8703 no . .
H10 H13 3.3148 no . .
S1 H2 3.3861 no . 2_567
S1 H11 3.3294 no . 1_545
S1 H11 3.5353 no . 2_577
S1 H11 3.5359 no . 2_677
F1 H1 3.4219 no . 2_677
F1 H2 3.0057 no . 1_565
F1 H7 2.9821 no . 1_565
N1 H3 3.3511 no . 2_677
N1 H6 2.9822 no . .
N1 H7 3.5867 no . 1_565
N1 H12 2.9243 no . 2_568
N2 H1 2.7002 no . 2_667
N2 H2 3.4966 no . 1_655
N2 H5 3.1001 no . 1_655
N2 H6 3.5891 no . .
N2 H7 3.1769 no . .
N2 H9 3.4352 no . .
N2 H11 2.9986 no . 1_545
C2 H1 3.5229 no . 2_677
C6 H3 3.3288 no . 2_677
C6 H6 3.2021 no . .
C9 H11 3.4359 no . 2_577
C12 H9 3.5842 no . 2_667
C16 H3 3.4527 no . 1_546
C16 H8 3.5903 no . 2_658
C16 H13 3.5252 no . 2_558
C17 H8 3.4679 no . 2_558
C20 H2 3.4969 no . 1_655
C20 H5 3.1833 no . 1_655
C20 H6 3.4916 no . .
C20 H7 3.5316 no . .
H1 F1 3.4219 no . 2_677
H1 N2 2.7002 no . 2_667
H1 C2 3.5229 no . 2_677
H1 H5 3.2767 no . 2_567
H1 H9 3.1366 no . 2_667
H2 S1 3.3861 no . 2_567
H2 F1 3.0057 no . 1_545
H2 N2 3.4966 no . 1_455
H2 C20 3.4969 no . 1_455
H3 N1 3.3511 no . 2_677
H3 C6 3.3288 no . 2_677
H3 C16 3.4527 no . 1_564
H3 H8 3.1865 no . 1_564
H3 H9 2.9223 no . 2_667
H3 H10 2.8344 no . 1_564
H4 H4 3.3317 no . 2_468
H4 H10 3.1783 no . 1_455
H4 H10 3.4182 no . 2_568
H5 N2 3.1001 no . 1_455
H5 C20 3.1833 no . 1_455
H5 H1 3.2767 no . 2_567
H5 H8 3.5377 no . 2_558
H5 H9 3.2792 no . 1_455
H5 H10 3.1366 no . 1_455
H6 N1 2.9822 no . .
H6 N2 3.5891 no . .
H6 C6 3.2021 no . .
H6 C20 3.4916 no . .
H6 H12 3.3751 no . 2_568
H7 F1 2.9821 no . 1_545
H7 N1 3.5867 no . 1_545
H7 N2 3.1769 no . .
H7 C20 3.5316 no . .
H8 C16 3.5903 no . 2_658
H8 C17 3.4679 no . 2_558
H8 H3 3.1865 no . 1_546
H8 H5 3.5377 no . 2_558
H8 H8 3.5722 no . 2_658
H8 H9 3.2304 no . 2_658
H8 H10 3.3892 no . 2_658
H8 H12 3.5764 no . 2_558
H8 H13 2.6063 no . 2_558
H9 N2 3.4352 no . .
H9 C12 3.5842 no . 2_667
H9 H1 3.1366 no . 2_667
H9 H3 2.9223 no . 2_667
H9 H5 3.2792 no . 1_655
H9 H8 3.2304 no . 2_658
H9 H10 3.4086 no . 2_658
H10 H3 2.8344 no . 1_546
H10 H4 3.1783 no . 1_655
H10 H4 3.4182 no . 2_568
H10 H5 3.1366 no . 1_655
H10 H8 3.3892 no . 2_658
H10 H9 3.4086 no . 2_658
H10 H12 3.5893 no . 2_568
H11 S1 3.3294 no . 1_565
H11 S1 3.5353 no . 2_577
H11 S1 3.5359 no . 2_677
H11 N2 2.9986 no . 1_565
H11 C9 3.4359 no . 2_577
H12 N1 2.9243 no . 2_568
H12 H6 3.3751 no . 2_568
H12 H8 3.5764 no . 2_558
H12 H10 3.5893 no . 2_568
H13 C16 3.5252 no . 2_558
H13 H8 2.6063 no . 2_558
H13 H13 3.5133 no . 2_558

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

#==============================================================================
# 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        
'2,7-dibutyl[1]benzothieno[3,2-b][1]benzothiophenes 2,5-difluoro-7,7,8,8-tetracyanoquinodimethane'
_chemical_name_common            C4BTBT-F2TCNQ
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_C4BTBT_F4TCNQ
_database_code_depnum_ccdc_archive 'CCDC 1031365'
_audit_update_record             
;
2014-10-28 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C34 H24 F4 N4 S2'
_chemical_formula_moiety         'C34 H24 F4 N4 S2'
_chemical_formula_weight         628.70
_chemical_melting_point          ?

#==============================================================================
# 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                   7.0124(5)
_cell_length_b                   8.1017(5)
_cell_length_c                   14.6513(14)
_cell_angle_alpha                72.110(13)
_cell_angle_beta                 75.808(13)
_cell_angle_gamma                72.519(13)
_cell_volume                     744.75(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2781
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             324.00
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_T_max  0.954

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

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            7260
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_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), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             3274
_reflns_number_gt                2576
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.1069
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3274
_refine_ls_number_parameters     211
_refine_ls_goodness_of_fit_ref   1.872
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]'
_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         0.572
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(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)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
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 0.39975(9) 0.76785(8) 0.00751(5) 0.0521(3) Uani 1.0 2 d . . .
F1 F -0.1385(3) 0.84657(18) 0.00768(12) 0.0567(5) Uani 1.0 2 d . . .
F2 F -0.2283(3) 0.5970(2) 0.16215(12) 0.0588(5) Uani 1.0 2 d . . .
N10 N 0.2891(5) 0.7235(5) -0.3337(3) 0.0839(11) Uani 1.0 2 d . . .
N20 N -0.0089(5) 1.1084(4) -0.1800(3) 0.0739(9) Uani 1.0 2 d . . .
C1 C -0.1144(4) 0.5488(4) 0.0827(2) 0.0451(7) Uani 1.0 2 d . . .
C2 C 0.0500(4) 0.6391(3) -0.08622(19) 0.0430(7) Uani 1.0 2 d . . .
C3 C 0.3887(4) 0.4080(4) 0.1248(2) 0.0472(7) Uani 1.0 2 d . . .
C4 C 0.4437(4) 0.5365(4) 0.0378(2) 0.0460(7) Uani 1.0 2 d . . .
C5 C 0.0944(4) 0.7706(4) -0.1672(2) 0.0479(7) Uani 1.0 2 d . . .
C6 C 0.2764(4) 0.4275(4) 0.2150(3) 0.0557(9) Uani 1.0 2 d . . .
C7 C 0.2067(5) 0.7369(4) -0.2580(3) 0.0589(9) Uani 1.0 2 d . . .
C8 C 0.5364(4) 0.7671(4) -0.1099(2) 0.0494(8) Uani 1.0 2 d . . .
C9 C 0.5704(4) 0.9164(4) -0.1830(3) 0.0598(9) Uani 1.0 2 d . . .
C11 C 0.6808(5) 0.8963(5) -0.2732(3) 0.0657(10) Uani 1.0 2 d . . .
C12 C 0.0349(4) 0.9570(4) -0.1702(3) 0.0539(8) Uani 1.0 2 d . . .
C13 C 0.2452(5) 0.2763(5) 0.2874(3) 0.0644(10) Uani 1.0 2 d . . .
C14 C 0.7227(6) 1.0541(6) -0.3544(3) 0.0899(13) Uani 1.0 2 d . . .
C15 C 0.3807(9) 1.2070(11) -0.3939(6) 0.201(3) Uani 1.0 2 d . . .
C16 C 0.5548(11) 1.1809(11) -0.3942(6) 0.220(4) Uani 1.0 2 d . . .
C17 C 0.2120(9) 1.3388(9) -0.4323(5) 0.161(3) Uani 1.0 2 d . . .
C19 C -0.0700(4) 0.6763(3) 0.00422(19) 0.0416(7) Uani 1.0 2 d . . .
H1 H 0.2238 0.5407 0.2263 0.0674 Uiso 1.0 2 calc R . .
H2 H 0.5198 1.0296 -0.1715 0.0691 Uiso 1.0 2 calc R . .
H3 H 0.1725 0.2898 0.3480 0.0755 Uiso 1.0 2 calc R . .
H4 H 0.7920 1.1192 -0.3331 0.1027 Uiso 1.0 2 calc R . .
H5 H 0.8071 1.0139 -0.4104 0.1028 Uiso 1.0 2 calc R . .
H6 H 0.4114 1.1836 -0.4577 0.1944 Uiso 1.0 2 calc R . .
H7 H 0.3100 1.1185 -0.3508 0.1943 Uiso 1.0 2 calc R . .
H8 H 0.2570 1.4200 -0.4913 0.1779 Uiso 1.0 2 calc R . .
H9 H 0.1170 1.2866 -0.4440 0.1780 Uiso 1.0 2 calc R . .
H10 H 0.1474 1.4026 -0.3830 0.1781 Uiso 1.0 2 calc R . .
H11 H 0.5315 1.2112 -0.3326 0.2280 Uiso 1.0 2 calc R . .
H12 H 0.6416 1.2571 -0.4363 0.2281 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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 C4 1.736(3) yes . .
S1 C8 1.752(3) yes . .
F1 C19 1.330(3) yes . .
F2 C1 1.335(4) yes . .
N10 C7 1.139(5) yes . .
N20 C12 1.143(4) yes . .
C1 C2 1.441(4) yes . 2_565
C1 C19 1.331(4) yes . .
C2 C5 1.371(4) yes . .
C2 C19 1.449(4) yes . .
C3 C4 1.429(4) yes . .
C3 C6 1.391(4) yes . .
C3 C8 1.423(4) yes . 2_665
C4 C4 1.376(4) yes . 2_665
C5 C7 1.430(5) yes . .
C5 C12 1.431(4) yes . .
C6 C13 1.386(5) yes . .
C8 C9 1.386(4) yes . .
C9 C11 1.389(5) yes . .
C11 C13 1.398(5) yes . 2_665
C11 C14 1.502(5) yes . .
C14 C16 1.422(8) yes . .
C15 C16 1.174(10) yes . .
C15 C17 1.434(8) yes . .
C6 H1 0.930 no . .
C9 H2 0.930 no . .
C13 H3 0.930 no . .
C14 H4 0.970 no . .
C14 H5 0.970 no . .
C15 H6 0.970 no . .
C15 H7 0.970 no . .
C15 H11 1.559 no . .
C16 H6 1.519 no . .
C16 H11 0.970 no . .
C16 H12 0.970 no . .
C17 H8 0.960 no . .
C17 H9 0.960 no . .
C17 H10 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C4 S1 C8 90.63(13) yes . . .
F2 C1 C2 117.8(2) yes . . 2_565
F2 C1 C19 118.6(3) yes . . .
C2 C1 C19 123.6(3) yes 2_565 . .
C1 C2 C5 123.7(3) yes 2_565 . .
C1 C2 C19 113.2(2) yes 2_565 . .
C5 C2 C19 123.1(3) yes . . .
C4 C3 C6 131.6(3) yes . . .
C4 C3 C8 110.0(3) yes . . 2_665
C6 C3 C8 118.4(3) yes . . 2_665
S1 C4 C3 133.2(3) yes . . .
S1 C4 C4 112.66(19) yes . . 2_665
C3 C4 C4 114.2(3) yes . . 2_665
C2 C5 C7 123.9(3) yes . . .
C2 C5 C12 123.8(3) yes . . .
C7 C5 C12 112.3(3) yes . . .
C3 C6 C13 119.1(3) yes . . .
N10 C7 C5 174.7(3) yes . . .
S1 C8 C3 112.54(19) yes . . 2_665
S1 C8 C9 125.9(3) yes . . .
C3 C8 C9 121.6(3) yes 2_665 . .
C8 C9 C11 119.8(3) yes . . .
C9 C11 C13 118.4(3) yes . . 2_665
C9 C11 C14 121.6(4) yes . . .
C13 C11 C14 120.0(4) yes 2_665 . .
N20 C12 C5 174.8(4) yes . . .
C6 C13 C11 122.8(3) yes . . 2_665
C11 C14 C16 117.8(5) yes . . .
C16 C15 C17 142.4(8) yes . . .
C14 C16 C15 143.2(8) yes . . .
F1 C19 C1 119.2(3) yes . . .
F1 C19 C2 117.6(2) yes . . .
C1 C19 C2 123.2(3) yes . . .
C3 C6 H1 120.064 no . . .
C13 C6 H1 120.831 no . . .
C8 C9 H2 120.004 no . . .
C11 C9 H2 120.228 no . . .
C6 C13 H3 118.775 no . . .
C11 C13 H3 118.473 no 2_665 . .
C11 C14 H4 109.677 no . . .
C11 C14 H5 109.965 no . . .
C16 C14 H4 107.051 no . . .
C16 C14 H5 102.681 no . . .
H4 C14 H5 109.243 no . . .
C16 C15 H6 89.747 no . . .
C16 C15 H7 118.237 no . . .
C16 C15 H11 38.409 no . . .
C17 C15 H6 82.875 no . . .
C17 C15 H7 99.184 no . . .
C17 C15 H11 132.488 no . . .
H6 C15 H7 106.266 no . . .
H6 C15 H11 128.058 no . . .
H7 C15 H11 103.446 no . . .
C14 C16 H6 135.647 no . . .
C14 C16 H11 81.038 no . . .
C14 C16 H12 91.383 no . . .
C15 C16 H6 39.668 no . . .
C15 C16 H11 92.837 no . . .
C15 C16 H12 125.246 no . . .
H6 C16 H11 132.398 no . . .
H6 C16 H12 104.703 no . . .
H11 C16 H12 102.638 no . . .
C15 C17 H8 110.963 no . . .
C15 C17 H9 112.545 no . . .
C15 C17 H10 104.886 no . . .
H8 C17 H9 109.443 no . . .
H8 C17 H10 109.442 no . . .
H9 C17 H10 109.441 no . . .
C15 H6 C16 50.585 no . . .
C15 H11 C16 48.754 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
C4 S1 C8 C3 0.7(2) no . . . 2_665
C4 S1 C8 C9 -179.9(3) no . . . .
C8 S1 C4 C3 179.2(3) no . . . .
C8 S1 C4 C4 -0.1(2) no . . . 2_665
F2 C1 C2 C5 -1.8(4) no . . 2_565 2_565
F2 C1 C2 C19 179.1(2) no . . 2_565 2_565
F2 C1 C19 F1 0.6(4) no . . . .
F2 C1 C19 C2 -179.1(3) no . . . .
C2 C1 C19 F1 179.2(3) no 2_565 . . .
C2 C1 C19 C2 -0.5(5) no 2_565 . . .
C19 C1 C2 C5 179.6(3) no . . 2_565 2_565
C19 C1 C2 C19 0.5(4) no . . 2_565 2_565
C1 C2 C5 C7 1.2(5) no 2_565 . . .
C1 C2 C5 C12 -178.4(3) no 2_565 . . .
C1 C2 C19 F1 -179.3(3) no 2_565 . . .
C1 C2 C19 C1 0.5(4) no 2_565 . . .
C5 C2 C19 F1 -0.2(4) no . . . .
C5 C2 C19 C1 179.6(3) no . . . .
C19 C2 C5 C7 -177.8(3) no . . . .
C19 C2 C5 C12 2.6(5) no . . . .
C4 C3 C6 C13 179.5(3) no . . . .
C6 C3 C4 S1 1.3(6) no . . . .
C6 C3 C4 C4 -179.4(3) no . . . 2_665
C4 C3 C8 S1 1.1(4) no . . 2_665 2_665
C4 C3 C8 C9 -179.5(3) no . . 2_665 2_665
C8 C3 C4 S1 179.6(3) no 2_665 . . .
C8 C3 C4 C4 -1.0(4) no 2_665 . . 2_665
C6 C3 C8 S1 179.7(3) no . . 2_665 2_665
C6 C3 C8 C9 -0.9(5) no . . 2_665 2_665
C8 C3 C6 C13 1.3(5) no 2_665 . . .
S1 C4 C4 S1 -180(187891) no . . 2_665 2_665
S1 C4 C4 C3 -0.5(3) no . . 2_665 2_665
C3 C4 C4 S1 0.5(4) no . . 2_665 2_665
C3 C4 C4 C3 -180(181934) no . . 2_665 2_665
C3 C6 C13 C11 -1.1(5) no . . . 2_665
S1 C8 C9 C11 -179.6(2) no . . . .
C3 C8 C9 C11 -0.3(5) no 2_665 . . .
C8 C9 C11 C13 -0.1(5) no . . . 2_665
C8 C9 C11 C14 -179.6(3) no . . . .
C9 C11 C13 C6 -0.4(6) no . . 2_665 2_665
C9 C11 C14 C16 -65.8(6) no . . . .
C13 C11 C14 C16 114.7(4) no 2_665 . . .
C14 C11 C13 C6 179.2(4) no . . 2_665 2_665
C11 C14 C16 C15 -9.3(16) no . . . .
C17 C15 C16 C14 177.1(10) 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 C6 3.548(3) no . .
F1 F2 2.619(2) no . .
F1 N20 3.039(3) no . .
F1 C5 2.815(4) no . .
F1 C12 2.595(4) no . .
F2 N10 3.061(4) no . 2_565
F2 C5 2.824(4) no . 2_565
F2 C7 2.615(4) no . 2_565
N10 C2 3.551(4) no . .
N10 C12 3.341(5) no . .
N20 C2 3.555(4) no . .
N20 C7 3.343(5) no . .
C1 C1 2.753(4) no . 2_565
C1 C7 2.968(4) no . 2_565
C2 C2 2.922(4) no . 2_565
C3 C11 2.820(4) no . 2_665
C6 C9 2.810(5) no . 2_665
C8 C13 2.742(5) no . 2_665
C9 C15 3.539(8) no . .
C9 C16 3.183(8) no . .
C11 C15 3.130(7) no . .
C12 C19 2.959(4) no . .
C13 C16 3.539(8) no . 2_665
C19 C19 2.758(4) no . 2_565
S1 F1 3.4835(19) no . 1_655
S1 F1 3.0819(15) no . 2_575
S1 F2 3.557(2) no . 1_655
S1 N20 3.378(3) no . 2_575
S1 C19 3.557(3) no . 1_655
F1 S1 3.4835(19) no . 1_455
F1 S1 3.0819(15) no . 2_575
F1 F1 3.514(3) no . 2_575
F1 N20 3.106(5) no . 2_575
F1 C8 3.473(4) no . 1_455
F1 C12 3.549(5) no . 2_575
F2 S1 3.557(2) no . 1_455
F2 N20 3.393(4) no . 2_575
F2 C4 3.483(4) no . 1_455
F2 C6 3.575(4) no . .
N10 C6 3.586(5) no . 2_665
N10 C13 3.496(6) no . 2_665
N20 S1 3.378(3) no . 2_575
N20 F1 3.106(5) no . 2_575
N20 F2 3.393(4) no . 2_575
C1 C3 3.514(4) no . .
C1 C4 3.357(4) no . 1_455
C1 C4 3.555(5) no . 2_565
C1 C6 3.472(5) no . .
C2 C3 3.409(4) no . 2_565
C2 C4 3.431(4) no . .
C2 C4 3.565(4) no . 2_665
C2 C6 3.546(5) no . 2_565
C2 C8 3.509(4) no . 1_455
C3 C1 3.514(4) no . .
C3 C2 3.409(4) no . 2_565
C3 C7 3.541(5) no . 2_665
C3 C19 3.580(5) no . 2_565
C4 F2 3.483(4) no . 1_655
C4 C1 3.357(4) no . 1_655
C4 C1 3.555(5) no . 2_565
C4 C2 3.431(4) no . .
C4 C2 3.565(4) no . 2_665
C4 C19 3.547(4) no . .
C5 C8 3.394(5) no . .
C5 C9 3.549(4) no . 1_455
C5 C11 3.366(5) no . 1_455
C5 C13 3.454(6) no . 2_565
C6 F2 3.575(4) no . .
C6 N10 3.586(5) no . 2_665
C6 C1 3.472(5) no . .
C6 C2 3.546(5) no . 2_565
C7 C3 3.541(5) no . 2_665
C7 C11 3.561(5) no . 1_455
C7 C13 3.337(5) no . 2_565
C8 F1 3.473(4) no . 1_655
C8 C2 3.509(4) no . 1_655
C8 C5 3.394(5) no . .
C8 C12 3.599(4) no . .
C8 C19 3.353(4) no . 1_655
C9 C5 3.549(4) no . 1_655
C9 C12 3.425(5) no . 1_655
C11 C5 3.366(5) no . 1_655
C11 C7 3.561(5) no . 1_655
C11 C12 3.423(6) no . 1_655
C12 F1 3.549(5) no . 2_575
C12 C8 3.599(4) no . .
C12 C9 3.425(5) no . 1_455
C12 C11 3.423(6) no . 1_455
C13 N10 3.496(6) no . 2_665
C13 C5 3.454(6) no . 2_565
C13 C7 3.337(5) no . 2_565
C19 S1 3.557(3) no . 1_455
C19 C3 3.580(5) no . 2_565
C19 C4 3.547(4) no . .
C19 C8 3.353(4) no . 1_455
S1 H1 3.3143 no . .
S1 H2 2.9423 no . .
C3 H2 3.2874 no . 2_665
C3 H3 3.2291 no . .
C4 H1 2.8185 no . .
C8 H1 3.2628 no . 2_665
C9 H3 3.2278 no . 2_665
C9 H4 2.7546 no . .
C9 H5 3.3074 no . .
C9 H7 3.1609 no . .
C9 H11 2.6963 no . .
C11 H1 3.2805 no . 2_665
C11 H6 3.5050 no . .
C11 H7 2.9448 no . .
C11 H11 2.4170 no . .
C11 H12 3.1433 no . .
C13 H2 3.2398 no . 2_665
C13 H4 3.1428 no . 2_665
C13 H5 2.5496 no . 2_665
C14 H2 2.6860 no . .
C14 H3 2.6369 no . 2_665
C14 H7 2.7721 no . .
C15 H2 3.3870 no . .
C15 H4 3.0423 no . .
C15 H5 2.9177 no . .
C16 H2 3.0884 no . .
C16 H8 2.7333 no . .
C16 H9 3.1347 no . .
C16 H10 2.8784 no . .
C17 H12 2.8739 no . .
H1 H3 2.3108 no . .
H2 H4 2.7087 no . .
H2 H7 3.1111 no . .
H2 H11 2.3639 no . .
H3 H4 3.3177 no . 2_665
H3 H5 2.3194 no . 2_665
H4 H6 3.4193 no . .
H4 H7 3.4547 no . .
H4 H11 1.7528 no . .
H4 H12 1.9194 no . .
H5 H6 2.8518 no . .
H5 H7 3.2894 no . .
H5 H11 2.4028 no . .
H5 H12 1.9381 no . .
H6 H8 1.8760 no . .
H6 H9 1.9657 no . .
H6 H10 2.4491 no . .
H7 H8 2.6616 no . .
H7 H9 2.0511 no . .
H7 H10 2.2004 no . .
H7 H12 2.7418 no . .
H8 H11 3.1292 no . .
H8 H12 2.8175 no . .
H9 H11 3.4831 no . .
H10 H11 2.8228 no . .
H10 H12 3.2858 no . .
S1 H2 3.5255 no . 2_675
F1 H2 3.2616 no . 2_575
F2 H1 3.3871 no . .
F2 H2 3.1228 no . 2_575
F2 H10 3.4208 no . 2_575
F2 H11 3.3117 no . 2_575
N10 H3 3.3293 no . 2_565
N10 H6 3.2726 no . 2_674
N10 H7 3.1775 no . .
N10 H10 3.3654 no . 1_545
N10 H12 3.2453 no . 2_674
N20 H1 2.7488 no . 2_575
N20 H2 3.5160 no . 1_455
N20 H2 3.5950 no . .
N20 H4 2.8861 no . 1_455
N20 H7 2.9168 no . .
N20 H10 3.3682 no . .
C1 H1 3.5107 no . .
C6 H10 3.5807 no . 2_575
C7 H3 3.3309 no . 2_565
C7 H7 3.1950 no . .
C12 H2 3.4849 no . 1_455
C12 H4 3.0081 no . 1_455
C12 H7 3.0531 no . .
C13 H10 3.5150 no . 2_575
C14 H9 3.5705 no . 1_655
C17 H3 3.4478 no . 1_564
C17 H8 3.5338 no . 2_584
C17 H9 3.5049 no . 2_584
C17 H12 3.5575 no . 2_684
H1 F2 3.3871 no . .
H1 N20 2.7488 no . 2_575
H1 C1 3.5107 no . .
H1 H4 3.5263 no . 2_675
H1 H10 3.0426 no . 2_575
H2 S1 3.5255 no . 2_675
H2 F1 3.2616 no . 2_575
H2 F2 3.1228 no . 2_575
H2 N20 3.5950 no . .
H2 N20 3.5160 no . 1_655
H2 C12 3.4849 no . 1_655
H3 N10 3.3293 no . 2_565
H3 C7 3.3309 no . 2_565
H3 C17 3.4478 no . 1_546
H3 H6 3.4095 no . 1_546
H3 H8 3.0979 no . 1_546
H3 H9 2.9693 no . 1_546
H3 H10 2.8928 no . 2_575
H4 N20 2.8861 no . 1_655
H4 C12 3.0081 no . 1_655
H4 H1 3.5263 no . 2_675
H4 H7 3.5758 no . 1_655
H4 H9 2.8914 no . 1_655
H5 H5 3.2826 no . 2_774
H5 H9 3.3967 no . 1_655
H5 H9 3.5515 no . 2_674
H6 N10 3.2726 no . 2_674
H6 H3 3.4095 no . 1_564
H6 H6 3.3503 no . 2_674
H7 N10 3.1775 no . .
H7 N20 2.9168 no . .
H7 C7 3.1950 no . .
H7 C12 3.0531 no . .
H7 H4 3.5758 no . 1_455
H8 C17 3.5338 no . 2_584
H8 H3 3.0979 no . 1_564
H8 H8 3.4899 no . 2_584
H8 H9 3.0852 no . 2_584
H8 H10 3.4619 no . 2_584
H8 H12 2.7413 no . 2_684
H9 C14 3.5705 no . 1_455
H9 C17 3.5049 no . 2_584
H9 H3 2.9693 no . 1_564
H9 H4 2.8914 no . 1_455
H9 H5 3.3967 no . 1_455
H9 H5 3.5515 no . 2_674
H9 H8 3.0852 no . 2_584
H9 H9 3.4309 no . 2_584
H9 H10 3.4323 no . 2_584
H9 H12 3.3851 no . 1_455
H10 F2 3.4208 no . 2_575
H10 N10 3.3654 no . 1_565
H10 N20 3.3682 no . .
H10 C6 3.5807 no . 2_575
H10 C13 3.5150 no . 2_575
H10 H1 3.0426 no . 2_575
H10 H3 2.8928 no . 2_575
H10 H8 3.4619 no . 2_584
H10 H9 3.4323 no . 2_584
H10 H12 3.5835 no . 2_684
H11 F2 3.3117 no . 2_575
H12 N10 3.2453 no . 2_674
H12 C17 3.5575 no . 2_684
H12 H8 2.7413 no . 2_684
H12 H9 3.3851 no . 1_655
H12 H10 3.5835 no . 2_684

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

#==============================================================================
# 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        
'2,7-dibutyl[1]benzothieno[3,2-b][1]benzothiophenes 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane'
_chemical_name_common            C4BTBT-F4TCNQ
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_C4BTBT_TCNQ
_database_code_depnum_ccdc_archive 'CCDC 1031366'
_audit_update_record             
;
2014-10-28 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C34 H28 N4 S2'
_chemical_formula_moiety         'C34 H28 N4 S2'
_chemical_formula_weight         556.74
_chemical_melting_point          ?

#==============================================================================
# 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                   7.1052(10)
_cell_length_b                   7.7229(8)
_cell_length_c                   15.0210(18)
_cell_angle_alpha                70.970(14)
_cell_angle_beta                 76.944(16)
_cell_angle_gamma                74.031(15)
_cell_volume                     740.67(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2359
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.40
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             292.00
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.959

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

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            7419
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_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             3280
_reflns_number_gt                2008
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.2083
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3280
_refine_ls_number_parameters     181
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1009P)²+0.1532P] 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         0.550
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
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 0.08852(11) 0.72059(10) 0.99465(6) 0.0549(3) Uani 1.0 2 d . . .
N1 N 0.2200(6) 0.8016(5) 1.3213(3) 0.0902(11) Uani 1.0 2 d . . .
N2 N 0.4753(5) 0.3778(4) 1.1715(3) 0.0769(9) Uani 1.0 2 d . . .
C1 C 0.1088(5) 1.1015(4) 0.8777(2) 0.0496(7) Uani 1.0 2 d . . .
C2 C 0.0516(4) 0.9638(4) 0.9638(2) 0.0468(7) Uani 1.0 2 d . . .
C3 C 0.3963(5) 0.7266(4) 1.1658(3) 0.0510(7) Uani 1.0 2 d . . .
C4 C 0.5489(4) 0.8129(4) 0.9987(2) 0.0484(7) Uani 1.0 2 d . . .
C5 C 0.4016(5) 1.0571(4) 1.0813(3) 0.0507(7) Uani 1.0 2 d . . .
C6 C 0.4417(5) 0.5324(5) 1.1688(3) 0.0576(8) Uani 1.0 2 d . . .
C7 C -0.0785(5) 0.5589(5) 1.1821(3) 0.0610(9) Uani 1.0 2 d . . .
C9 C 0.2984(6) 0.7692(5) 1.2517(3) 0.0617(9) Uani 1.0 2 d . . .
C10 C -0.1819(5) 0.5781(5) 1.2689(3) 0.0648(9) Uani 1.0 2 d . . .
C11 C 0.2130(5) 1.0831(5) 0.7895(3) 0.0597(9) Uani 1.0 2 d . . .
C12 C -0.2471(6) 0.7570(6) 1.2817(3) 0.0668(10) Uani 1.0 2 d . . .
C14 C -0.2217(7) 0.4088(6) 1.3497(3) 0.0882(13) Uani 1.0 2 d . . .
C15 C 0.2778(11) 0.1804(11) 1.4463(5) 0.163(3) Uani 1.0 2 d . . .
C16 C -0.0615(15) 0.3134(15) 1.4040(7) 0.264(7) Uani 1.0 2 d . . .
C17 C 0.1118(11) 0.2779(12) 1.3968(6) 0.194(4) Uani 1.0 2 d . . .
C21 C -0.0412(5) 0.7183(4) 1.1087(3) 0.0503(7) Uani 1.0 2 d . . .
C22 C 0.4481(4) 0.8602(4) 1.0843(2) 0.0472(7) Uani 1.0 2 d . . .
H4 H 0.5812 0.6878 0.9987 0.0580 Uiso 1.0 2 calc R . .
H5 H 0.3367 1.0933 1.1357 0.0608 Uiso 1.0 2 calc R . .
H7 H -0.0335 0.4406 1.1721 0.0731 Uiso 1.0 2 calc R . .
H11 H 0.2587 0.9656 0.7788 0.0716 Uiso 1.0 2 calc R . .
H12 H -0.3163 0.7695 1.3405 0.0801 Uiso 1.0 2 calc R . .
H14A H -0.3387 0.4483 1.3924 0.1059 Uiso 1.0 2 calc R . .
H14B H -0.2507 0.3207 1.3239 0.1059 Uiso 1.0 2 calc R . .
H15A H 0.2417 0.0788 1.4989 0.1960 Uiso 1.0 2 calc R . .
H15B H 0.3167 0.2654 1.4694 0.1960 Uiso 1.0 2 calc R . .
H15C H 0.3862 0.1315 1.4036 0.1960 Uiso 1.0 2 calc R . .
H16A H -0.0990 0.3712 1.4557 0.3170 Uiso 1.0 2 calc R . .
H16B H -0.0904 0.1896 1.4324 0.3170 Uiso 1.0 2 calc R . .
H17A H 0.1384 0.4029 1.3712 0.2328 Uiso 1.0 2 calc R . .
H17B H 0.1477 0.2272 1.3425 0.2328 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_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 C2 1.740(3) yes . .
S1 C21 1.750(4) yes . .
N1 C9 1.139(6) yes . .
N2 C6 1.141(5) yes . .
C1 C2 1.439(4) yes . .
C1 C11 1.395(5) yes . .
C1 C21 1.408(5) yes . 2_577
C2 C2 1.358(5) yes . 2_577
C3 C6 1.431(5) yes . .
C3 C9 1.416(5) yes . .
C3 C22 1.371(4) yes . .
C4 C5 1.339(4) yes . 2_677
C4 C22 1.430(5) yes . .
C5 C22 1.452(5) yes . .
C7 C10 1.378(5) yes . .
C7 C21 1.401(4) yes . .
C10 C12 1.394(6) yes . .
C10 C14 1.508(5) yes . .
C11 C12 1.383(5) yes . 2_577
C14 C16 1.438(11) yes . .
C15 C17 1.433(11) yes . .
C16 C17 1.173(12) yes . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C7 H7 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C14 H14A 0.970 no . .
C14 H14B 0.970 no . .
C15 H15A 0.960 no . .
C15 H15B 0.960 no . .
C15 H15C 0.960 no . .
C16 H16A 0.970 no . .
C16 H16B 0.970 no . .
C17 H17A 0.970 no . .
C17 H17B 0.970 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C2 S1 C21 90.26(15) yes . . .
C2 C1 C11 131.4(3) yes . . .
C2 C1 C21 109.6(3) yes . . 2_577
C11 C1 C21 119.0(3) yes . . 2_577
S1 C2 C1 132.9(3) yes . . .
S1 C2 C2 112.8(2) yes . . 2_577
C1 C2 C2 114.3(3) yes . . 2_577
C6 C3 C9 115.8(3) yes . . .
C6 C3 C22 121.2(3) yes . . .
C9 C3 C22 123.0(3) yes . . .
C5 C4 C22 122.2(3) yes 2_677 . .
C4 C5 C22 120.8(3) yes 2_677 . .
N2 C6 C3 179.1(4) yes . . .
C10 C7 C21 119.7(4) yes . . .
N1 C9 C3 179.3(4) yes . . .
C7 C10 C12 118.9(3) yes . . .
C7 C10 C14 120.9(4) yes . . .
C12 C10 C14 120.2(4) yes . . .
C1 C11 C12 118.8(4) yes . . 2_577
C10 C12 C11 122.7(4) yes . . 2_577
C10 C14 C16 114.5(6) yes . . .
C14 C16 C17 142.1(9) yes . . .
C15 C17 C16 144.7(8) yes . . .
S1 C21 C1 113.0(2) yes . . 2_577
S1 C21 C7 126.0(3) yes . . .
C1 C21 C7 121.0(3) yes 2_577 . .
C3 C22 C4 121.9(3) yes . . .
C3 C22 C5 121.1(3) yes . . .
C4 C22 C5 117.1(3) yes . . .
C5 C4 H4 118.916 no 2_677 . .
C22 C4 H4 118.916 no . . .
C4 C5 H5 119.618 no 2_677 . .
C22 C5 H5 119.625 no . . .
C10 C7 H7 120.149 no . . .
C21 C7 H7 120.154 no . . .
C1 C11 H11 120.620 no . . .
C12 C11 H11 120.613 no 2_577 . .
C10 C12 H12 118.664 no . . .
C11 C12 H12 118.660 no 2_577 . .
C10 C14 H14A 108.638 no . . .
C10 C14 H14B 108.635 no . . .
C16 C14 H14A 108.637 no . . .
C16 C14 H14B 108.637 no . . .
H14A C14 H14B 107.581 no . . .
C17 C15 H15A 109.468 no . . .
C17 C15 H15B 109.473 no . . .
C17 C15 H15C 109.477 no . . .
H15A C15 H15B 109.469 no . . .
H15A C15 H15C 109.469 no . . .
H15B C15 H15C 109.471 no . . .
C14 C16 H16A 101.452 no . . .
C14 C16 H16B 101.451 no . . .
C17 C16 H16A 101.453 no . . .
C17 C16 H16B 101.448 no . . .
H16A C16 H16B 104.587 no . . .
C15 C17 H17A 100.710 no . . .
C15 C17 H17B 100.710 no . . .
C16 C17 H17A 100.710 no . . .
C16 C17 H17B 100.716 no . . .
H17A C17 H17B 104.367 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 S1 C21 C1 -0.4(3) no . . . 2_577
C2 S1 C21 C7 179.7(3) no . . . .
C21 S1 C2 C1 -179.9(3) no . . . .
C21 S1 C2 C2 0.3(3) no . . . 2_577
C2 C1 C11 C12 180.0(3) no . . . 2_577
C11 C1 C2 S1 0.6(6) no . . . .
C11 C1 C2 C2 -179.6(4) no . . . 2_577
C2 C1 C21 S1 -0.4(4) no . . 2_577 2_577
C2 C1 C21 C7 179.8(3) no . . 2_577 2_577
C21 C1 C2 S1 -179.6(3) no 2_577 . . .
C21 C1 C2 C2 0.1(4) no 2_577 . . 2_577
C11 C1 C21 S1 179.4(3) no . . 2_577 2_577
C11 C1 C21 C7 -0.4(5) no . . 2_577 2_577
C21 C1 C11 C12 0.2(5) no 2_577 . . 2_577
S1 C2 C2 S1 180(211207) no . . 2_577 2_577
S1 C2 C2 C1 -0.2(4) no . . 2_577 2_577
C1 C2 C2 S1 0.2(4) no . . 2_577 2_577
C1 C2 C2 C1 -180(211207) no . . 2_577 2_577
C6 C3 C22 C4 0.1(5) no . . . .
C6 C3 C22 C5 179.9(3) no . . . .
C9 C3 C22 C4 179.3(3) no . . . .
C9 C3 C22 C5 -1.0(5) no . . . .
C5 C4 C22 C3 179.4(3) no 2_677 . . .
C5 C4 C22 C5 -0.4(5) no 2_677 . . .
C22 C4 C5 C22 0.4(5) no . . 2_677 2_677
C4 C5 C22 C3 -179.4(3) no 2_677 . . .
C4 C5 C22 C4 0.4(5) no 2_677 . . .
C10 C7 C21 S1 179.5(3) no . . . .
C10 C7 C21 C1 -0.3(6) no . . . 2_577
C21 C7 C10 C12 -0.1(6) no . . . .
C21 C7 C10 C14 -179.1(3) no . . . .
C7 C10 C12 C11 0.3(6) no . . . 2_577
C7 C10 C14 C16 83.2(6) no . . . .
C12 C10 C14 C16 -95.8(5) no . . . .
C14 C10 C12 C11 179.3(4) no . . . 2_577
C1 C11 C12 C10 0.2(6) no . . 2_577 2_577
C10 C14 C16 C17 -31.9(19) no . . . .
C14 C16 C17 C15 -177.1(11) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C11 3.553(4) no . .
N1 C6 3.424(6) no . .
N1 C22 3.501(5) no . .
N2 C9 3.431(6) no . .
N2 C22 3.489(4) no . .
C1 C10 2.808(5) no . 2_577
C4 C4 2.791(5) no . 2_677
C4 C6 2.868(4) no . .
C5 C5 2.808(5) no . 2_677
C5 C9 2.893(5) no . .
C7 C11 2.806(6) no . 2_577
C7 C16 3.264(10) no . .
C7 C17 3.568(9) no . .
C10 C17 3.109(8) no . .
C12 C16 3.370(10) no . .
C12 C21 2.744(5) no . .
C22 C22 2.843(4) no . 2_677
S1 N2 3.586(4) no . 2_667
S1 C4 3.552(4) no . .
N1 C11 3.588(6) no . 2_577
N2 S1 3.586(4) no . 2_667
N2 C4 3.395(6) no . 2_667
N2 C5 3.385(6) no . 1_545
N2 C11 3.579(5) no . 2_667
C1 C3 3.597(5) no . 2_577
C1 C5 3.480(5) no . 2_677
C1 C9 3.582(6) no . 2_577
C1 C22 3.430(5) no . 2_677
C2 C4 3.506(4) no . .
C2 C5 3.492(5) no . 2_577
C2 C22 3.460(5) no . .
C2 C22 3.583(4) no . 2_577
C3 C1 3.597(5) no . 2_577
C3 C10 3.427(5) no . 1_655
C3 C12 3.478(6) no . 1_655
C3 C21 3.428(5) no . .
C4 S1 3.552(4) no . .
C4 N2 3.395(6) no . 2_667
C4 C2 3.506(4) no . .
C4 C21 3.459(5) no . 1_655
C5 N2 3.385(6) no . 1_565
C5 C1 3.480(5) no . 2_677
C5 C2 3.492(5) no . 2_577
C5 C11 3.440(5) no . 2_677
C6 C7 3.524(6) no . 1_655
C6 C10 3.495(6) no . 1_655
C6 C21 3.534(5) no . .
C7 C6 3.524(6) no . 1_455
C9 C1 3.582(6) no . 2_577
C9 C12 3.332(6) no . 1_655
C10 C3 3.427(5) no . 1_455
C10 C6 3.495(6) no . 1_455
C11 N1 3.588(6) no . 2_577
C11 N2 3.579(5) no . 2_667
C11 C5 3.440(5) no . 2_677
C11 C22 3.574(6) no . 2_677
C12 C3 3.478(6) no . 1_455
C12 C9 3.332(6) no . 1_455
C21 C3 3.428(5) no . .
C21 C4 3.459(5) no . 1_455
C21 C6 3.534(5) no . .
C21 C22 3.558(5) no . 1_455
C22 C1 3.430(5) no . 2_677
C22 C2 3.460(5) no . .
C22 C2 3.583(4) no . 2_577
C22 C11 3.574(6) no . 2_677
C22 C21 3.558(5) no . 1_655
S1 H7 2.9603 no . .
S1 H11 3.3233 no . .
N1 H5 3.0701 no . .
N2 H4 3.0158 no . .
C1 H7 3.2813 no . 2_577
C1 H12 3.2269 no . 2_577
C2 H11 2.8337 no . .
C3 H4 2.6267 no . .
C3 H5 2.6451 no . .
C4 H5 3.3018 no . .
C5 H4 3.3007 no . .
C6 H4 2.5433 no . .
C7 H12 3.2196 no . .
C7 H14A 3.2553 no . .
C7 H14B 2.6313 no . .
C7 H17A 3.2587 no . .
C7 H17B 3.2272 no . .
C9 H5 2.5871 no . .
C10 H11 3.2717 no . 2_577
C10 H16A 2.8418 no . .
C10 H16B 3.2093 no . .
C10 H17A 2.8108 no . .
C10 H17B 3.1268 no . .
C12 H7 3.2308 no . .
C12 H14A 2.5789 no . .
C12 H14B 3.2254 no . .
C12 H16A 3.3545 no . .
C12 H17A 3.4544 no . .
C14 H7 2.6656 no . .
C14 H12 2.6440 no . .
C14 H17A 2.6367 no . .
C14 H17B 2.6104 no . .
C15 H16A 2.6748 no . .
C15 H16B 2.6504 no . .
C16 H7 3.2703 no . .
C16 H12 3.4168 no . .
C16 H15A 2.7410 no . .
C16 H15B 2.9552 no . .
C16 H15C 3.1034 no . .
C17 H7 3.4821 no . .
C17 H14A 3.1147 no . .
C17 H14B 2.9173 no . .
C21 H11 3.2620 no . 2_577
C22 H4 3.2651 no . 2_677
C22 H5 3.2603 no . 2_677
H4 H5 2.2485 no . 2_677
H7 H14A 3.5302 no . .
H7 H14B 2.5007 no . .
H7 H17A 3.3765 no . .
H7 H17B 2.9151 no . .
H11 H12 2.3030 no . 2_577
H12 H14A 2.3844 no . .
H12 H14B 3.4517 no . .
H12 H16A 3.1559 no . .
H14A H16A 1.9907 no . .
H14A H16B 2.2852 no . .
H14A H17A 3.2629 no . .
H14A H17B 3.4404 no . .
H14B H16A 2.6326 no . .
H14B H16B 2.0271 no . .
H14B H17A 3.2706 no . .
H14B H17B 2.7776 no . .
H15A H16A 2.8509 no . .
H15A H16B 2.5871 no . .
H15A H17A 2.6420 no . .
H15A H17B 2.4102 no . .
H15B H16A 2.8763 no . .
H15B H16B 3.2998 no . .
H15B H17A 1.9982 no . .
H15B H17B 2.5993 no . .
H15C H16A 3.4843 no . .
H15C H16B 3.2378 no . .
H15C H17A 2.3283 no . .
H15C H17B 1.9566 no . .
H16A H17A 1.8909 no . .
H16A H17B 2.4521 no . .
H16B H17A 2.4522 no . .
H16B H17B 1.9370 no . .
S1 H4 3.4527 no . .
S1 H4 3.3604 no . 2_667
S1 H7 3.2746 no . 2_567
N1 H12 3.3060 no . 1_655
N1 H16A 3.1865 no . 2_568
N1 H17A 3.1080 no . .
N1 H17B 3.2937 no . 1_565
N2 H4 2.8926 no . 2_667
N2 H5 2.8781 no . 1_545
N2 H7 3.5109 no . .
N2 H11 2.7840 no . 2_667
N2 H14B 3.1799 no . 1_655
N2 H15C 3.3932 no . .
N2 H17A 3.4121 no . .
N2 H17B 3.1954 no . .
C5 H11 3.4775 no . 2_677
C6 H4 3.5184 no . 2_667
C6 H14B 3.2749 no . 1_655
C6 H17A 3.3350 no . .
C9 H12 3.3059 no . 1_655
C9 H14A 3.5755 no . 1_655
C9 H17A 3.1702 no . .
C11 H5 3.4033 no . 2_677
C15 H12 3.4270 no . 2_568
C15 H15A 3.5745 no . 2_658
C15 H15C 3.5093 no . 2_658
C15 H16B 3.2952 no . 2_558
C16 H15A 3.3688 no . 2_558
C21 H4 3.5483 no . 1_455
H4 S1 3.4527 no . .
H4 S1 3.3604 no . 2_667
H4 N2 2.8926 no . 2_667
H4 C6 3.5184 no . 2_667
H4 C21 3.5483 no . 1_655
H4 H4 3.3905 no . 2_667
H5 N2 2.8781 no . 1_565
H5 C11 3.4033 no . 2_677
H5 H7 3.2923 no . 1_565
H5 H11 3.2697 no . 2_677
H5 H17B 3.4602 no . 1_565
H7 S1 3.2746 no . 2_567
H7 N2 3.5109 no . .
H7 H5 3.2923 no . 1_545
H11 N2 2.7840 no . 2_667
H11 C5 3.4775 no . 2_677
H11 H5 3.2697 no . 2_677
H11 H14B 3.0988 no . 2_567
H11 H15C 3.4066 no . 2_667
H12 N1 3.3060 no . 1_455
H12 C9 3.3059 no . 1_455
H12 C15 3.4270 no . 2_568
H12 H15A 3.1984 no . 2_568
H12 H15B 2.7778 no . 2_568
H12 H15C 3.2786 no . 1_465
H14A C9 3.5755 no . 1_455
H14A H15B 2.9811 no . 1_455
H14A H15B 3.5430 no . 2_568
H14A H15C 3.4716 no . 1_455
H14B N2 3.1799 no . 1_455
H14B C6 3.2749 no . 1_455
H14B H11 3.0988 no . 2_567
H14B H15A 3.3498 no . 2_558
H14B H15B 3.3892 no . 1_455
H14B H15C 3.1248 no . 1_455
H15A C15 3.5745 no . 2_658
H15A C16 3.3688 no . 2_558
H15A H12 3.1984 no . 2_568
H15A H14B 3.3498 no . 2_558
H15A H15A 3.5396 no . 2_658
H15A H15B 3.5213 no . 2_658
H15A H15C 3.0998 no . 2_658
H15A H16B 2.4178 no . 2_558
H15B H12 2.7778 no . 2_568
H15B H14A 2.9811 no . 1_655
H15B H14A 3.5430 no . 2_568
H15B H14B 3.3892 no . 1_655
H15B H15A 3.5213 no . 2_658
H15B H15C 3.4551 no . 2_658
H15B H16A 3.2276 no . 2_568
H15C N2 3.3932 no . .
H15C C15 3.5093 no . 2_658
H15C H11 3.4066 no . 2_667
H15C H12 3.2786 no . 1_645
H15C H14A 3.4716 no . 1_655
H15C H14B 3.1248 no . 1_655
H15C H15A 3.0998 no . 2_658
H15C H15B 3.4551 no . 2_658
H15C H15C 3.4066 no . 2_658
H16A N1 3.1865 no . 2_568
H16A H15B 3.2276 no . 2_568
H16A H16A 3.4385 no . 2_568
H16A H17A 3.4998 no . 2_568
H16B C15 3.2952 no . 2_558
H16B H15A 2.4178 no . 2_558
H16B H16B 3.0948 no . 2_558
H17A N1 3.1080 no . .
H17A N2 3.4121 no . .
H17A C6 3.3350 no . .
H17A C9 3.1702 no . .
H17A H16A 3.4998 no . 2_568
H17B N1 3.2937 no . 1_545
H17B N2 3.1954 no . .
H17B H5 3.4602 no . 1_545

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

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

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
'2,7-dibutyl[1]benzothieno[3,2-b][1]benzothiophenes 7,7,8,8-tetracyanoquinodimethane'
_chemical_name_common            C4BTBT-TCNQ
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_C8BTBT_F2TCNQ
_database_code_depnum_ccdc_archive 'CCDC 1031367'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C42 H42 F2 N4 S2'
_chemical_formula_moiety         'C42 H42 F2 N4 S2'
_chemical_formula_weight         704.94
_chemical_melting_point          ?

#==============================================================================
# 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                   7.1554(7)
_cell_length_b                   7.8669(11)
_cell_length_c                   17.710(3)
_cell_angle_alpha                86.350(11)
_cell_angle_beta                 81.334(10)
_cell_angle_gamma                72.909(9)
_cell_volume                     941.8(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3110
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             372.00
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_T_max  0.998

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

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            9381
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_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), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             4180
_reflns_number_gt                2889
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1574
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4180
_refine_ls_number_parameters     257
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0129Fo² + 1.0000σ(Fo²)]'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(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)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
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 0.09370(10) 0.22107(10) 0.00386(4) 0.0437(3) Uani 1.0 2 d . . .
F1 F 0.3676(4) 0.6950(4) -0.12277(14) 0.0524(8) Uani 0.803(6) 2 d . . .
F26 F 0.3790(15) 0.8540(13) -0.0036(6) 0.051(3) Uani 0.197(6) 2 d . . .
N15 N 0.5993(6) -0.0199(5) -0.1348(3) 0.0716(12) Uani 1.0 2 d . . .
N25 N 0.3980(6) 0.4625(6) -0.2611(3) 0.0814(13) Uani 1.0 2 d . . .
C1 C 0.4396(4) 0.6862(4) -0.0002(2) 0.0427(9) Uani 1.0 2 d . . .
C2 C 0.0341(4) 0.4434(4) 0.02883(18) 0.0388(8) Uani 1.0 2 d . . .
C3 C 0.4340(4) 0.6011(4) -0.06306(19) 0.0420(8) Uani 1.0 2 d . . .
C4 C 0.1034(5) 0.4580(5) 0.16708(19) 0.0464(9) Uani 1.0 2 d . . .
C5 C 0.4918(5) 0.3234(5) -0.13212(19) 0.0437(9) Uani 1.0 2 d . . .
C6 C 0.5523(5) 0.1309(5) -0.1325(2) 0.0491(10) Uani 1.0 2 d . . .
C7 C 0.0249(4) 0.2850(4) -0.08700(18) 0.0403(8) Uani 1.0 2 d . . .
C8 C 0.0306(5) 0.1706(5) -0.14464(19) 0.0463(9) Uani 1.0 2 d . . .
C9 C 0.4372(5) 0.4064(5) -0.2027(3) 0.0542(11) Uani 1.0 2 d . . .
C10 C -0.0308(5) 0.2407(5) -0.21329(19) 0.0491(10) Uani 1.0 2 d . . .
C11 C 0.0977(5) 0.5717(5) 0.22286(19) 0.0499(10) Uani 1.0 2 d . . .
C13 C -0.0281(6) 0.1254(6) -0.2781(3) 0.0638(12) Uani 1.0 2 d . . .
C14 C 0.3386(6) -0.0161(7) -0.3173(3) 0.0686(13) Uani 1.0 2 d . . .
C16 C 0.1507(6) 0.1067(7) -0.3392(3) 0.0701(13) Uani 1.0 2 d . . .
C17 C 0.5148(6) -0.0337(7) -0.3794(3) 0.0793(15) Uani 1.0 2 d . . .
C18 C 0.6960(6) -0.1796(7) -0.3652(3) 0.0735(14) Uani 1.0 2 d . . .
C19 C 0.8684(7) -0.1960(7) -0.4282(3) 0.0809(15) Uani 1.0 2 d . . .
C20 C 1.0497(7) -0.3395(8) -0.4140(4) 0.0990(19) Uani 1.0 2 d . . .
C22 C 1.2218(9) -0.3538(11) -0.4752(5) 0.134(3) Uani 1.0 2 d . . .
C23 C 0.4944(4) 0.4088(4) -0.06728(19) 0.0404(8) Uani 1.0 2 d . . .
C24 C 0.0427(4) 0.5280(4) 0.09697(18) 0.0387(8) Uani 1.0 2 d . . .
H1 H 0.1477 0.3356 0.1749 0.0546 Uiso 1.0 2 calc R . .
H2 H 0.0736 0.0481 -0.1367 0.0543 Uiso 1.0 2 calc R . .
H3 H 0.1396 0.5256 0.2691 0.0588 Uiso 1.0 2 calc R . .
H4 H -0.0249 0.0084 -0.2563 0.0772 Uiso 1.0 2 calc R . .
H5 H -0.1499 0.1757 -0.2997 0.0772 Uiso 1.0 2 calc R . .
H6 H 0.3639 0.0298 -0.2715 0.0791 Uiso 1.0 2 calc R . .
H7 H 0.3176 -0.1319 -0.3060 0.0791 Uiso 1.0 2 calc R . .
H8 H 0.1270 0.0621 -0.3856 0.0814 Uiso 1.0 2 calc R . .
H9 H 0.1709 0.2231 -0.3495 0.0815 Uiso 1.0 2 calc R . .
H10 H 0.4792 -0.0583 -0.4274 0.0896 Uiso 1.0 2 calc R . .
H11 H 0.5503 0.0768 -0.3844 0.0897 Uiso 1.0 2 calc R . .
H12 H 0.7345 -0.1538 -0.3180 0.0851 Uiso 1.0 2 calc R . .
H13 H 0.6606 -0.2900 -0.3591 0.0850 Uiso 1.0 2 calc R . .
H14 H 0.8309 -0.2238 -0.4753 0.0935 Uiso 1.0 2 calc R . .
H15 H 0.9027 -0.0850 -0.4349 0.0936 Uiso 1.0 2 calc R . .
H16 H 1.0843 -0.3138 -0.3660 0.1124 Uiso 1.0 2 calc R . .
H17 H 1.0167 -0.4511 -0.4092 0.1124 Uiso 1.0 2 calc R . .
H18 H 1.2530 -0.2426 -0.4799 0.1513 Uiso 1.0 2 calc R . .
H19 H 1.3348 -0.4471 -0.4632 0.1513 Uiso 1.0 2 calc R . .
H20 H 1.1862 -0.3785 -0.5226 0.1513 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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 C2 1.743(3) yes . .
S1 C7 1.753(4) yes . .
F1 C3 1.317(4) yes . .
F26 C1 1.263(10) yes . .
N15 C6 1.136(5) yes . .
N25 C9 1.139(6) yes . .
C1 C3 1.346(5) yes . .
C1 C23 1.435(5) yes . 2_665
C2 C2 1.362(5) yes . 2_565
C2 C24 1.432(5) yes . .
C3 C23 1.450(5) yes . .
C4 C11 1.363(6) yes . .
C4 C24 1.403(5) yes . .
C5 C6 1.448(5) yes . .
C5 C9 1.426(5) yes . .
C5 C23 1.372(5) yes . .
C7 C8 1.392(5) yes . .
C7 C24 1.416(5) yes . 2_565
C8 C10 1.381(5) yes . .
C10 C11 1.419(6) yes . 2_565
C10 C13 1.502(6) yes . .
C13 C16 1.524(6) yes . .
C14 C16 1.495(6) yes . .
C14 C17 1.522(6) yes . .
C17 C18 1.499(6) yes . .
C18 C19 1.513(7) yes . .
C19 C20 1.490(7) yes . .
C20 C22 1.495(9) yes . .
C4 H1 0.930 no . .
C8 H2 0.930 no . .
C11 H3 0.930 no . .
C13 H4 0.970 no . .
C13 H5 0.970 no . .
C14 H6 0.970 no . .
C14 H7 0.970 no . .
C16 H8 0.970 no . .
C16 H9 0.970 no . .
C17 H10 0.970 no . .
C17 H11 0.970 no . .
C18 H12 0.970 no . .
C18 H13 0.970 no . .
C19 H14 0.970 no . .
C19 H15 0.970 no . .
C20 H16 0.970 no . .
C20 H17 0.970 no . .
C22 H18 0.960 no . .
C22 H19 0.960 no . .
C22 H20 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C2 S1 C7 90.61(16) yes . . .
F26 C1 C3 116.1(6) yes . . .
F26 C1 C23 122.1(6) yes . . 2_665
C3 C1 C23 121.8(3) yes . . 2_665
S1 C2 C2 112.2(3) yes . . 2_565
S1 C2 C24 132.9(3) yes . . .
C2 C2 C24 114.9(3) yes 2_565 . .
F1 C3 C1 119.2(3) yes . . .
F1 C3 C23 118.2(3) yes . . .
C1 C3 C23 122.5(3) yes . . .
C11 C4 C24 119.1(3) yes . . .
C6 C5 C9 114.4(4) yes . . .
C6 C5 C23 119.4(3) yes . . .
C9 C5 C23 126.2(3) yes . . .
N15 C6 C5 178.2(4) yes . . .
S1 C7 C8 125.9(3) yes . . .
S1 C7 C24 112.6(3) yes . . 2_565
C8 C7 C24 121.5(3) yes . . 2_565
C7 C8 C10 119.4(3) yes . . .
N25 C9 C5 175.7(5) yes . . .
C8 C10 C11 118.7(4) yes . . 2_565
C8 C10 C13 122.3(4) yes . . .
C11 C10 C13 119.0(3) yes 2_565 . .
C4 C11 C10 122.6(4) yes . . 2_565
C10 C13 C16 113.3(4) yes . . .
C16 C14 C17 113.5(4) yes . . .
C13 C16 C14 114.4(4) yes . . .
C14 C17 C18 114.6(4) yes . . .
C17 C18 C19 113.7(4) yes . . .
C18 C19 C20 113.9(5) yes . . .
C19 C20 C22 114.2(6) yes . . .
C1 C23 C3 115.7(3) yes 2_665 . .
C1 C23 C5 122.2(3) yes 2_665 . .
C3 C23 C5 122.1(3) yes . . .
C2 C24 C4 131.6(3) yes . . .
C2 C24 C7 109.7(3) yes . . 2_565
C4 C24 C7 118.7(3) yes . . 2_565
C11 C4 H1 120.810 no . . .
C24 C4 H1 120.052 no . . .
C7 C8 H2 120.202 no . . .
C10 C8 H2 120.406 no . . .
C4 C11 H3 119.212 no . . .
C10 C11 H3 118.195 no 2_565 . .
C10 C13 H4 106.957 no . . .
C10 C13 H5 107.647 no . . .
C16 C13 H4 108.475 no . . .
C16 C13 H5 110.875 no . . .
H4 C13 H5 109.437 no . . .
C16 C14 H6 107.417 no . . .
C16 C14 H7 107.472 no . . .
C17 C14 H6 109.586 no . . .
C17 C14 H7 109.384 no . . .
H6 C14 H7 109.443 no . . .
C13 C16 H8 109.763 no . . .
C13 C16 H9 108.348 no . . .
C14 C16 H8 107.343 no . . .
C14 C16 H9 107.450 no . . .
H8 C16 H9 109.477 no . . .
C14 C17 H10 108.998 no . . .
C14 C17 H11 109.336 no . . .
C18 C17 H10 107.036 no . . .
C18 C17 H11 107.294 no . . .
H10 C17 H11 109.442 no . . .
C17 C18 H12 107.391 no . . .
C17 C18 H13 107.596 no . . .
C19 C18 H12 108.611 no . . .
C19 C18 H13 110.031 no . . .
H12 C18 H13 109.465 no . . .
C18 C19 H14 108.713 no . . .
C18 C19 H15 110.105 no . . .
C20 C19 H14 106.918 no . . .
C20 C19 H15 107.584 no . . .
H14 C19 H15 109.470 no . . .
C19 C20 H16 106.835 no . . .
C19 C20 H17 107.640 no . . .
C22 C20 H16 109.234 no . . .
C22 C20 H17 109.376 no . . .
H16 C20 H17 109.474 no . . .
C20 C22 H18 108.868 no . . .
C20 C22 H19 110.890 no . . .
C20 C22 H20 108.732 no . . .
H18 C22 H19 109.444 no . . .
H18 C22 H20 109.444 no . . .
H19 C22 H20 109.440 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 S1 C7 C8 -179.5(3) no . . . .
C2 S1 C7 C24 -0.35(19) no . . . 2_565
C7 S1 C2 C2 0.27(19) no . . . 2_565
C7 S1 C2 C24 -179.9(3) no . . . .
F26 C1 C3 F1 0.0(7) no . . . .
F26 C1 C3 C23 -178.6(6) no . . . .
F26 C1 C23 C3 178.5(6) no . . 2_665 2_665
F26 C1 C23 C5 -0.4(7) no . . 2_665 2_665
C3 C1 C23 C3 0.2(4) no . . 2_665 2_665
C3 C1 C23 C5 -178.7(3) no . . 2_665 2_665
C23 C1 C3 F1 178.4(3) no 2_665 . . .
C23 C1 C3 C23 -0.2(5) no 2_665 . . .
S1 C2 C2 S1 -180(204536) no . . 2_565 2_565
S1 C2 C2 C24 -0.1(3) no . . 2_565 2_565
S1 C2 C24 C4 0.2(5) no . . . .
S1 C2 C24 C7 -179.7(2) no . . . 2_565
C2 C2 C24 C4 -180.0(3) no 2_565 . . .
C2 C2 C24 C7 0.1(4) no 2_565 . . 2_565
C24 C2 C2 S1 0.1(4) no . . 2_565 2_565
C24 C2 C2 C24 180(214072) no . . 2_565 2_565
F1 C3 C23 C1 -178.4(3) no . . . 2_665
F1 C3 C23 C5 2.7(4) no . . . .
C1 C3 C23 C1 0.2(4) no . . . 2_665
C1 C3 C23 C5 -178.7(3) no . . . .
C11 C4 C24 C2 179.3(3) no . . . .
C11 C4 C24 C7 -0.8(5) no . . . 2_565
C24 C4 C11 C10 0.6(5) no . . . 2_565
C6 C5 C23 C1 1.7(5) no . . . 2_665
C6 C5 C23 C3 -179.4(3) no . . . .
C9 C5 C23 C1 -177.1(3) no . . . 2_665
C9 C5 C23 C3 1.8(5) no . . . .
S1 C7 C8 C10 179.20(19) no . . . .
S1 C7 C24 C2 0.3(3) no . . 2_565 2_565
S1 C7 C24 C4 -179.74(17) no . . 2_565 2_565
C8 C7 C24 C2 179.6(3) no . . 2_565 2_565
C8 C7 C24 C4 -0.5(4) no . . 2_565 2_565
C24 C7 C8 C10 0.1(5) no 2_565 . . .
C7 C8 C10 C11 0.1(5) no . . . 2_565
C7 C8 C10 C13 179.8(3) no . . . .
C8 C10 C11 C4 0.2(5) no . . 2_565 2_565
C8 C10 C13 C16 -99.3(4) no . . . .
C11 C10 C13 C16 80.4(4) no 2_565 . . .
C13 C10 C11 C4 -179.6(3) no . . 2_565 2_565
C10 C13 C16 C14 75.9(5) no . . . .
C16 C14 C17 C18 -169.5(4) no . . . .
C17 C14 C16 C13 179.6(4) no . . . .
C14 C17 C18 C19 179.3(4) no . . . .
C17 C18 C19 C20 179.4(5) no . . . .
C18 C19 C20 C22 -178.8(5) 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 C4 3.558(4) no . .
F1 F26 2.545(11) no . .
F1 N25 3.093(6) no . .
F1 C5 2.802(4) no . .
F1 C9 2.634(5) no . .
F26 N15 2.895(12) no . 2_665
F26 C5 2.840(11) no . 2_665
F26 C6 2.549(11) no . 2_665
F26 C23 3.570(11) no . .
N15 C1 3.586(6) no . 2_665
N15 C9 3.415(5) no . .
N15 C23 3.482(5) no . .
N25 C6 3.393(6) no . .
N25 C23 3.576(6) no . .
C1 C1 2.800(5) no . 2_665
C1 C6 2.850(6) no . 2_665
C3 C3 2.777(5) no . 2_665
C3 C9 2.985(6) no . .
C4 C8 2.817(5) no . 2_565
C7 C11 2.746(5) no . 2_565
C8 C16 3.455(6) no . .
C10 C14 3.214(5) no . .
C10 C24 2.810(5) no . 2_565
C11 C16 3.274(6) no . 2_565
C23 C23 2.882(5) no . 2_665
S1 F1 3.545(3) no . 2_565
S1 F26 3.004(9) no . 1_545
S1 N15 3.426(4) no . 2_655
F1 S1 3.545(3) no . 2_565
F1 N15 3.137(5) no . 1_565
F1 C2 3.519(4) no . 2_565
F1 C4 3.597(4) no . 2_665
F26 S1 3.004(9) no . 1_565
F26 F26 3.276(16) no . 2_675
F26 N15 2.897(11) no . 1_565
F26 C6 3.405(11) no . 1_565
F26 C7 3.516(11) no . 2_565
N15 S1 3.426(4) no . 2_655
N15 F1 3.137(5) no . 1_545
N15 F26 2.897(11) no . 1_545
N15 C1 3.516(5) no . 1_545
N15 C4 3.508(5) no . 2_655
N25 C11 3.596(6) no . 2_565
C1 N15 3.516(5) no . 1_565
C1 C2 3.565(4) no . 2_665
C1 C7 3.397(4) no . 2_565
C1 C24 3.593(5) no . .
C2 F1 3.519(4) no . 2_565
C2 C1 3.565(4) no . 2_665
C2 C3 3.578(5) no . .
C2 C3 3.429(5) no . 2_565
C2 C23 3.415(4) no . .
C2 C23 3.586(4) no . 2_565
C3 C2 3.578(5) no . .
C3 C2 3.429(5) no . 2_565
C3 C4 3.455(4) no . 2_665
C3 C24 3.547(4) no . 2_665
C4 F1 3.597(4) no . 2_665
C4 N15 3.508(5) no . 2_655
C4 C3 3.455(4) no . 2_665
C4 C23 3.536(5) no . 2_665
C5 C7 3.413(5) no . .
C5 C10 3.390(4) no . 1_655
C5 C11 3.424(5) no . 2_665
C6 F26 3.405(11) no . 1_545
C6 C7 3.588(4) no . .
C6 C8 3.501(5) no . 1_655
C6 C10 3.430(5) no . 1_655
C7 F26 3.516(11) no . 2_565
C7 C1 3.397(4) no . 2_565
C7 C5 3.413(5) no . .
C7 C6 3.588(4) no . .
C7 C23 3.599(4) no . 1_455
C8 C6 3.501(5) no . 1_455
C9 C11 3.347(6) no . 2_665
C9 C24 3.564(5) no . 2_565
C10 C5 3.390(4) no . 1_455
C10 C6 3.430(5) no . 1_455
C11 N25 3.596(6) no . 2_565
C11 C5 3.424(5) no . 2_665
C11 C9 3.347(6) no . 2_665
C23 C2 3.415(4) no . .
C23 C2 3.586(4) no . 2_565
C23 C4 3.536(5) no . 2_665
C23 C7 3.599(4) no . 1_655
C23 C24 3.450(5) no . 2_665
C24 C1 3.593(5) no . .
C24 C3 3.547(4) no . 2_665
C24 C9 3.564(5) no . 2_565
C24 C23 3.450(5) no . 2_665
S1 H1 3.3232 no . .
S1 H2 2.9530 no . .
C2 H1 2.8325 no . .
C7 H1 3.2681 no . 2_565
C8 H3 3.2379 no . 2_565
C8 H4 2.5603 no . .
C8 H5 3.1993 no . .
C8 H6 3.0189 no . .
C10 H1 3.2790 no . 2_565
C10 H6 2.8945 no . .
C10 H7 3.5478 no . .
C10 H8 3.3369 no . .
C10 H9 2.6069 no . .
C11 H2 3.2566 no . 2_565
C11 H4 3.2676 no . 2_565
C11 H5 2.6215 no . 2_565
C11 H9 2.9442 no . 2_565
C13 H2 2.6955 no . .
C13 H3 2.6328 no . 2_565
C13 H6 2.7007 no . .
C13 H7 2.6975 no . .
C14 H2 3.4498 no . .
C14 H4 2.6180 no . .
C14 H5 3.3494 no . .
C14 H12 2.7180 no . .
C14 H13 2.6967 no . .
C16 H2 3.5670 no . .
C16 H3 3.2208 no . 2_565
C16 H10 2.6477 no . .
C16 H11 2.7943 no . .
C17 H8 2.6709 no . .
C17 H9 2.6904 no . .
C17 H14 2.7228 no . .
C17 H15 2.7203 no . .
C18 H6 2.8236 no . .
C18 H7 2.6779 no . .
C18 H16 2.6644 no . .
C18 H17 2.6882 no . .
C19 H10 2.6731 no . .
C19 H11 2.6829 no . .
C19 H18 2.6905 no . .
C19 H19 3.3290 no . .
C19 H20 2.6964 no . .
C20 H12 2.7089 no . .
C20 H13 2.7286 no . .
C22 H14 2.6807 no . .
C22 H15 2.6567 no . .
C24 H2 3.2865 no . 2_565
C24 H3 3.2246 no . .
H1 H3 2.2929 no . .
H2 H4 2.3979 no . .
H2 H5 3.4614 no . .
H2 H6 2.9004 no . .
H2 H7 3.3997 no . .
H3 H4 3.5141 no . 2_565
H3 H5 2.4695 no . 2_565
H3 H9 2.7741 no . 2_565
H4 H6 2.8079 no . .
H4 H7 2.4253 no . .
H4 H8 2.4486 no . .
H4 H9 2.8065 no . .
H5 H7 3.4954 no . .
H5 H8 2.2934 no . .
H5 H9 2.4566 no . .
H6 H8 2.7805 no . .
H6 H9 2.2799 no . .
H6 H10 2.8294 no . .
H6 H11 2.3024 no . .
H6 H12 2.6527 no . .
H6 H13 3.0997 no . .
H7 H8 2.2924 no . .
H7 H9 2.7818 no . .
H7 H10 2.4045 no . .
H7 H11 2.8309 no . .
H7 H12 2.9131 no . .
H7 H13 2.4728 no . .
H8 H10 2.4337 no . .
H8 H11 3.0683 no . .
H9 H10 2.8764 no . .
H9 H11 2.6120 no . .
H10 H12 2.7807 no . .
H10 H13 2.2960 no . .
H10 H14 2.5137 no . .
H10 H15 2.9584 no . .
H11 H12 2.2804 no . .
H11 H13 2.7848 no . .
H11 H14 2.9897 no . .
H11 H15 2.5214 no . .
H12 H14 2.8166 no . .
H12 H15 2.3483 no . .
H12 H16 2.4930 no . .
H12 H17 2.9796 no . .
H13 H14 2.3388 no . .
H13 H15 2.8405 no . .
H13 H16 2.9666 no . .
H13 H17 2.5394 no . .
H14 H16 2.7680 no . .
H14 H17 2.2674 no . .
H14 H18 2.9690 no . .
H14 H19 3.5484 no . .
H14 H20 2.5128 no . .
H15 H16 2.2887 no . .
H15 H17 2.7807 no . .
H15 H18 2.4809 no . .
H15 H19 3.5306 no . .
H15 H20 2.9354 no . .
H16 H18 2.3154 no . .
H16 H19 2.3394 no . .
H16 H20 2.7996 no . .
H17 H18 2.8019 no . .
H17 H19 2.3408 no . .
H17 H20 2.3155 no . .
S1 H2 3.3848 no . 2_555
F1 H1 3.3932 no . 2_665
F1 H2 2.9724 no . 1_565
F1 H7 3.4666 no . 1_565
F26 H2 3.4338 no . 1_565
N15 H1 2.6724 no . 2_655
N15 H2 3.5833 no . 1_655
N15 H4 3.2338 no . 1_655
N15 H6 3.0939 no . .
N15 H12 3.3846 no . .
N25 H3 3.3189 no . 2_665
N25 H5 3.3563 no . 1_655
N25 H6 3.5025 no . .
N25 H7 3.1434 no . 1_565
N25 H9 3.4036 no . .
N25 H13 3.3271 no . 1_565
N25 H16 3.1795 no . 1_465
C3 H1 3.4781 no . 2_665
C4 H12 3.5644 no . 2_655
C6 H2 3.5836 no . 1_655
C6 H4 3.3831 no . 1_655
C6 H5 3.4410 no . 1_655
C6 H6 3.2234 no . .
C9 H3 3.2622 no . 2_665
C9 H5 3.2700 no . 1_655
C9 H6 3.4794 no . .
C11 H12 3.5602 no . 2_655
C11 H13 3.4716 no . 2_655
C11 H16 3.4848 no . 2_655
C11 H17 3.4206 no . 2_655
C13 H12 3.3108 no . 1_455
C13 H15 3.4896 no . 1_455
C14 H16 3.5737 no . 1_455
C16 H14 3.3492 no . 2_654
C16 H15 3.3316 no . 1_455
C16 H16 3.5475 no . 1_455
C16 H17 3.5221 no . 1_465
C17 H10 3.4474 no . 2_654
C17 H18 3.5448 no . 1_455
C18 H3 3.1340 no . 2_655
C19 H8 3.3072 no . 1_655
C19 H8 3.3964 no . 2_654
C20 H3 3.1944 no . 2_655
C20 H8 3.4425 no . 1_655
C20 H9 3.4565 no . 1_645
C20 H20 3.4805 no . 2_744
C22 H8 3.5658 no . 1_655
C22 H10 3.5706 no . 1_655
C22 H17 3.5285 no . 2_744
C22 H19 3.1564 no . 2_844
H1 F1 3.3932 no . 2_665
H1 N15 2.6724 no . 2_655
H1 C3 3.4781 no . 2_665
H1 H4 3.2696 no . 2_555
H1 H12 2.9409 no . 2_655
H1 H16 3.5546 no . 2_655
H2 S1 3.3848 no . 2_555
H2 F1 2.9724 no . 1_545
H2 F26 3.4338 no . 1_545
H2 N15 3.5833 no . 1_455
H2 C6 3.5836 no . 1_455
H3 N25 3.3189 no . 2_665
H3 C9 3.2622 no . 2_665
H3 C18 3.1340 no . 2_655
H3 C20 3.1944 no . 2_655
H3 H12 2.9118 no . 2_655
H3 H13 2.6025 no . 2_655
H3 H16 2.9430 no . 2_655
H3 H17 2.6661 no . 2_655
H4 N15 3.2338 no . 1_455
H4 C6 3.3831 no . 1_455
H4 H1 3.2696 no . 2_555
H4 H12 2.7963 no . 1_455
H4 H15 3.4378 no . 1_455
H4 H16 3.1324 no . 1_455
H5 N25 3.3563 no . 1_455
H5 C6 3.4410 no . 1_455
H5 C9 3.2700 no . 1_455
H5 H11 3.0914 no . 1_455
H5 H12 2.9927 no . 1_455
H5 H15 3.1586 no . 1_455
H5 H20 3.4463 no . 2_654
H6 N15 3.0939 no . .
H6 N25 3.5025 no . .
H6 C6 3.2234 no . .
H6 C9 3.4794 no . .
H7 F1 3.4666 no . 1_545
H7 N25 3.1434 no . 1_545
H7 H16 2.8449 no . 1_455
H7 H18 3.3856 no . 1_455
H8 C19 3.3072 no . 1_455
H8 C19 3.3964 no . 2_654
H8 C20 3.4425 no . 1_455
H8 C22 3.5658 no . 1_455
H8 H14 2.7174 no . 2_654
H8 H15 2.5135 no . 1_455
H8 H15 3.2090 no . 2_654
H8 H16 3.0534 no . 1_455
H8 H18 2.8522 no . 1_455
H8 H20 3.3414 no . 2_654
H9 N25 3.4036 no . .
H9 C20 3.4565 no . 1_465
H9 H14 3.1048 no . 2_654
H9 H16 3.5125 no . 1_465
H9 H17 2.6923 no . 1_465
H9 H19 3.5460 no . 1_465
H9 H20 3.5647 no . 2_654
H10 C17 3.4474 no . 2_654
H10 C22 3.5706 no . 1_455
H10 H10 2.6769 no . 2_654
H10 H11 3.3860 no . 2_654
H10 H14 3.2542 no . 2_654
H10 H18 2.7549 no . 1_455
H11 H5 3.0914 no . 1_655
H11 H10 3.3860 no . 2_654
H11 H18 3.0200 no . 2_754
H12 N15 3.3846 no . .
H12 C4 3.5644 no . 2_655
H12 C11 3.5602 no . 2_655
H12 C13 3.3108 no . 1_655
H12 H1 2.9409 no . 2_655
H12 H3 2.9118 no . 2_655
H12 H4 2.7963 no . 1_655
H12 H5 2.9927 no . 1_655
H13 N25 3.3271 no . 1_545
H13 C11 3.4716 no . 2_655
H13 H3 2.6025 no . 2_655
H13 H20 3.2721 no . 2_744
H14 C16 3.3492 no . 2_654
H14 H8 2.7174 no . 2_654
H14 H9 3.1048 no . 2_654
H14 H10 3.2542 no . 2_654
H14 H17 3.2047 no . 2_744
H14 H18 3.5964 no . 2_754
H14 H19 3.4414 no . 2_744
H14 H20 3.1689 no . 2_744
H15 C13 3.4896 no . 1_655
H15 C16 3.3316 no . 1_655
H15 H4 3.4378 no . 1_655
H15 H5 3.1586 no . 1_655
H15 H8 2.5135 no . 1_655
H15 H8 3.2090 no . 2_654
H15 H15 2.9641 no . 2_754
H15 H18 2.9131 no . 2_754
H15 H20 3.5639 no . 2_754
H16 N25 3.1795 no . 1_645
H16 C11 3.4848 no . 2_655
H16 C14 3.5737 no . 1_655
H16 C16 3.5475 no . 1_655
H16 H1 3.5546 no . 2_655
H16 H3 2.9430 no . 2_655
H16 H4 3.1324 no . 1_655
H16 H7 2.8449 no . 1_655
H16 H8 3.0534 no . 1_655
H16 H9 3.5125 no . 1_645
H17 C11 3.4206 no . 2_655
H17 C16 3.5221 no . 1_645
H17 C22 3.5285 no . 2_744
H17 H3 2.6661 no . 2_655
H17 H9 2.6923 no . 1_645
H17 H14 3.2047 no . 2_744
H17 H17 3.4140 no . 2_744
H17 H20 2.6906 no . 2_744
H18 C17 3.5448 no . 1_655
H18 H7 3.3856 no . 1_655
H18 H8 2.8522 no . 1_655
H18 H10 2.7549 no . 1_655
H18 H11 3.0200 no . 2_754
H18 H14 3.5964 no . 2_754
H18 H15 2.9131 no . 2_754
H18 H19 3.2949 no . 2_844
H19 C22 3.1564 no . 2_844
H19 H9 3.5460 no . 1_645
H19 H14 3.4414 no . 2_744
H19 H18 3.2949 no . 2_844
H19 H19 2.4563 no . 2_844
H19 H20 3.2734 no . 2_844
H20 C20 3.4805 no . 2_744
H20 H5 3.4463 no . 2_654
H20 H8 3.3414 no . 2_654
H20 H9 3.5647 no . 2_654
H20 H13 3.2721 no . 2_744
H20 H14 3.1689 no . 2_744
H20 H15 3.5639 no . 2_754
H20 H17 2.6906 no . 2_744
H20 H19 3.2734 no . 2_844

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

#==============================================================================
# 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        C8BTBT-F2TCNQ
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_C8BTBT_F4TCNQ
_database_code_depnum_ccdc_archive 'CCDC 1031368'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C42 H40 F4 N4 S2'
_chemical_formula_moiety         'C42 H40 F4 N4 S2'
_chemical_formula_weight         740.92
_chemical_melting_point          ?

#==============================================================================
# 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                   7.1030(5)
_cell_length_b                   8.0777(8)
_cell_length_c                   17.592(2)
_cell_angle_alpha                85.900(9)
_cell_angle_beta                 82.020(8)
_cell_angle_gamma                72.443(8)
_cell_volume                     952.55(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3520
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             388.00
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_T_max  0.998

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

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            9576
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_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), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             4219
_reflns_number_gt                3105
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1065
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4219
_refine_ls_number_parameters     255
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0052Fo² + 1.0000σ(Fo²)]'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.011
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(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)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
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 0.40241(7) 0.77231(7) 0.49337(3) 0.04085(19) Uani 1.0 2 d . . .
F1 F -0.1336(2) 0.85173(17) 0.49504(9) 0.0499(5) Uani 1.0 2 d . . .
F2 F -0.1347(2) 0.68318(19) 0.37303(9) 0.0518(5) Uani 1.0 2 d . . .
N10 N 0.1008(4) 0.5486(4) 0.76272(17) 0.0744(10) Uani 1.0 2 d . . .
N24 N -0.1101(4) 1.0150(4) 0.64280(16) 0.0636(8) Uani 1.0 2 d . . .
C1 C 0.0013(3) 0.5941(3) 0.56787(13) 0.0363(6) Uani 1.0 2 d . . .
C2 C -0.0674(3) 0.5935(3) 0.43510(13) 0.0380(6) Uani 1.0 2 d . . .
C3 C -0.0616(4) 0.8691(4) 0.63464(15) 0.0459(7) Uani 1.0 2 d . . .
C4 C 0.4654(3) 0.5550(3) 0.47006(14) 0.0364(6) Uani 1.0 2 d . . .
C5 C 0.3969(4) 0.5371(4) 0.33146(14) 0.0446(7) Uani 1.0 2 d . . .
C6 C 0.4728(3) 0.7122(3) 0.58548(14) 0.0387(6) Uani 1.0 2 d . . .
C7 C 0.0015(3) 0.6834(3) 0.63147(14) 0.0417(7) Uani 1.0 2 d . . .
C8 C 0.0604(4) 0.6012(4) 0.70373(17) 0.0513(8) Uani 1.0 2 d . . .
C9 C 0.4664(4) 0.8257(4) 0.64269(15) 0.0467(7) Uani 1.0 2 d . . .
C11 C 0.5292(4) 0.7589(4) 0.71257(15) 0.0498(8) Uani 1.0 2 d . . .
C12 C 0.4041(4) 0.4237(4) 0.27618(15) 0.0508(8) Uani 1.0 2 d . . .
C14 C 0.5269(5) 0.8728(5) 0.77647(18) 0.0656(10) Uani 1.0 2 d . . .
C15 C 0.1603(5) 1.0127(5) 0.8160(2) 0.0732(11) Uani 1.0 2 d . . .
C16 C 0.3499(5) 0.8907(5) 0.83834(19) 0.0733(11) Uani 1.0 2 d . . .
C17 C -0.0132(5) 1.0343(6) 0.8788(3) 0.0839(13) Uani 1.0 2 d . . .
C18 C -0.3689(5) 1.1982(6) 0.9279(3) 0.0903(14) Uani 1.0 2 d . . .
C19 C -0.1967(5) 1.1754(6) 0.8649(3) 0.0829(12) Uani 1.0 2 d . . .
C20 C -0.5528(6) 1.3361(7) 0.9137(3) 0.1173(18) Uani 1.0 2 d . . .
C21 C -0.7234(7) 1.3530(9) 0.9756(4) 0.149(3) Uani 1.0 2 d . . .
C22 C -0.0663(3) 0.6786(3) 0.49732(14) 0.0389(6) Uani 1.0 2 d . . .
C23 C 0.4586(3) 0.4709(3) 0.40236(13) 0.0366(6) Uani 1.0 2 d . . .
H1 H 0.3512 0.6565 0.3223 0.0520 Uiso 1.0 2 calc R . .
H2 H 0.4205 0.9452 0.6340 0.0549 Uiso 1.0 2 calc R . .
H3 H 0.3627 0.4679 0.2290 0.0603 Uiso 1.0 2 calc R . .
H4 H 0.6496 0.8249 0.7993 0.0792 Uiso 1.0 2 calc R . .
H5 H 0.5209 0.9876 0.7545 0.0789 Uiso 1.0 2 calc R . .
H6 H 0.1820 1.1249 0.8034 0.0849 Uiso 1.0 2 calc R . .
H7 H 0.1305 0.9680 0.7708 0.0845 Uiso 1.0 2 calc R . .
H8 H 0.3298 0.7774 0.8489 0.0856 Uiso 1.0 2 calc R . .
H9 H 0.3763 0.9329 0.8848 0.0856 Uiso 1.0 2 calc R . .
H10 H -0.0489 0.9269 0.8856 0.0957 Uiso 1.0 2 calc R . .
H11 H 0.0256 1.0600 0.9263 0.0957 Uiso 1.0 2 calc R . .
H12 H -0.4053 1.0913 0.9364 0.1035 Uiso 1.0 2 calc R . .
H13 H -0.3306 1.2274 0.9748 0.1035 Uiso 1.0 2 calc R . .
H14 H -0.1601 1.2823 0.8571 0.0970 Uiso 1.0 2 calc R . .
H15 H -0.2368 1.1485 0.8179 0.0970 Uiso 1.0 2 calc R . .
H16 H -0.5185 1.4442 0.9072 0.1314 Uiso 1.0 2 calc R . .
H17 H -0.5893 1.3096 0.8659 0.1314 Uiso 1.0 2 calc R . .
H18 H -0.6854 1.3784 1.0227 0.1656 Uiso 1.0 2 calc R . .
H19 H -0.8377 1.4445 0.9627 0.1656 Uiso 1.0 2 calc R . .
H20 H -0.7554 1.2451 0.9818 0.1656 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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 C4 1.740(3) yes . .
S1 C6 1.754(3) yes . .
F1 C22 1.334(3) yes . .
F2 C2 1.330(3) yes . .
N10 C8 1.134(5) yes . .
N24 C3 1.137(4) yes . .
C1 C2 1.447(4) yes . 2_566
C1 C7 1.374(4) yes . .
C1 C22 1.443(4) yes . .
C2 C22 1.336(4) yes . .
C3 C7 1.433(4) yes . .
C4 C4 1.373(4) yes . 2_666
C4 C23 1.426(4) yes . .
C5 C12 1.368(4) yes . .
C5 C23 1.396(4) yes . .
C6 C9 1.396(4) yes . .
C6 C23 1.421(4) yes . 2_666
C7 C8 1.446(4) yes . .
C9 C11 1.383(4) yes . .
C11 C12 1.414(4) yes . 2_666
C11 C14 1.498(5) yes . .
C14 C16 1.523(5) yes . .
C15 C16 1.493(5) yes . .
C15 C17 1.513(5) yes . .
C17 C19 1.487(5) yes . .
C18 C19 1.508(5) yes . .
C18 C20 1.477(6) yes . .
C20 C21 1.493(7) yes . .
C5 H1 0.930 no . .
C9 H2 0.930 no . .
C12 H3 0.930 no . .
C14 H4 0.970 no . .
C14 H5 0.970 no . .
C15 H6 0.970 no . .
C15 H7 0.970 no . .
C16 H8 0.970 no . .
C16 H9 0.970 no . .
C17 H10 0.970 no . .
C17 H11 0.970 no . .
C18 H12 0.970 no . .
C18 H13 0.970 no . .
C19 H14 0.970 no . .
C19 H15 0.970 no . .
C20 H16 0.970 no . .
C20 H17 0.970 no . .
C21 H18 0.960 no . .
C21 H19 0.960 no . .
C21 H20 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C4 S1 C6 90.67(12) yes . . .
C2 C1 C7 123.6(2) yes 2_566 . .
C2 C1 C22 113.2(2) yes 2_566 . .
C7 C1 C22 123.2(2) yes . . .
F2 C2 C1 117.8(2) yes . . 2_566
F2 C2 C22 119.3(2) yes . . .
C1 C2 C22 123.0(2) yes 2_566 . .
N24 C3 C7 174.9(3) yes . . .
S1 C4 C4 112.07(19) yes . . 2_666
S1 C4 C23 132.96(18) yes . . .
C4 C4 C23 115.0(2) yes 2_666 . .
C12 C5 C23 118.9(3) yes . . .
S1 C6 C9 125.99(18) yes . . .
S1 C6 C23 112.64(19) yes . . 2_666
C9 C6 C23 121.4(3) yes . . 2_666
C1 C7 C3 124.0(3) yes . . .
C1 C7 C8 124.0(3) yes . . .
C3 C7 C8 112.0(3) yes . . .
N10 C8 C7 174.9(4) yes . . .
C6 C9 C11 119.4(3) yes . . .
C9 C11 C12 118.4(3) yes . . 2_666
C9 C11 C14 122.3(3) yes . . .
C12 C11 C14 119.2(3) yes 2_666 . .
C5 C12 C11 123.1(3) yes . . 2_666
C11 C14 C16 113.6(3) yes . . .
C16 C15 C17 113.3(3) yes . . .
C14 C16 C15 113.7(3) yes . . .
C15 C17 C19 115.6(4) yes . . .
C19 C18 C20 115.8(4) yes . . .
C17 C19 C18 115.6(4) yes . . .
C18 C20 C21 115.0(5) yes . . .
F1 C22 C1 117.6(3) yes . . .
F1 C22 C2 118.6(2) yes . . .
C1 C22 C2 123.8(2) yes . . .
C4 C23 C5 131.6(3) yes . . .
C4 C23 C6 109.6(2) yes . . 2_666
C5 C23 C6 118.8(3) yes . . 2_666
C12 C5 H1 120.804 no . . .
C23 C5 H1 120.249 no . . .
C6 C9 H2 120.426 no . . .
C11 C9 H2 120.129 no . . .
C5 C12 H3 118.894 no . . .
C11 C12 H3 118.040 no 2_666 . .
C11 C14 H4 108.236 no . . .
C11 C14 H5 107.923 no . . .
C16 C14 H4 109.568 no . . .
C16 C14 H5 107.975 no . . .
H4 C14 H5 109.498 no . . .
C16 C15 H6 107.798 no . . .
C16 C15 H7 107.676 no . . .
C17 C15 H6 108.907 no . . .
C17 C15 H7 109.606 no . . .
H6 C15 H7 109.482 no . . .
C14 C16 H8 108.409 no . . .
C14 C16 H9 109.921 no . . .
C15 C16 H8 107.744 no . . .
C15 C16 H9 107.504 no . . .
H8 C16 H9 109.488 no . . .
C15 C17 H10 108.899 no . . .
C15 C17 H11 109.254 no . . .
C19 C17 H10 106.995 no . . .
C19 C17 H11 106.522 no . . .
H10 C17 H11 109.452 no . . .
C19 C18 H12 109.803 no . . .
C19 C18 H13 109.355 no . . .
C20 C18 H12 106.142 no . . .
C20 C18 H13 106.156 no . . .
H12 C18 H13 109.390 no . . .
C17 C19 H14 106.883 no . . .
C17 C19 H15 106.476 no . . .
C18 C19 H14 109.404 no . . .
C18 C19 H15 108.911 no . . .
H14 C19 H15 109.434 no . . .
C18 C20 H16 106.570 no . . .
C18 C20 H17 106.449 no . . .
C21 C20 H16 109.645 no . . .
C21 C20 H17 109.627 no . . .
H16 C20 H17 109.422 no . . .
C20 C21 H18 108.937 no . . .
C20 C21 H19 110.597 no . . .
C20 C21 H20 108.955 no . . .
H18 C21 H19 109.444 no . . .
H18 C21 H20 109.444 no . . .
H19 C21 H20 109.444 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
C4 S1 C6 C9 179.20(17) no . . . .
C4 S1 C6 C23 -0.44(15) no . . . 2_666
C6 S1 C4 C4 0.37(14) no . . . 2_666
C6 S1 C4 C23 -179.90(19) no . . . .
C2 C1 C7 C3 179.28(18) no 2_566 . . .
C2 C1 C7 C8 -2.4(4) no 2_566 . . .
C7 C1 C2 F2 -1.1(3) no . . 2_566 2_566
C7 C1 C2 C22 179.98(19) no . . 2_566 2_566
C2 C1 C22 F1 178.80(17) no 2_566 . . .
C2 C1 C22 C2 -0.3(3) no 2_566 . . .
C22 C1 C2 F2 179.21(17) no . . 2_566 2_566
C22 C1 C2 C22 0.3(3) no . . 2_566 2_566
C7 C1 C22 F1 -0.9(3) no . . . .
C7 C1 C22 C2 -179.98(19) no . . . .
C22 C1 C7 C3 -1.1(4) no . . . .
C22 C1 C7 C8 177.22(18) no . . . .
F2 C2 C22 F1 0.1(3) no . . . .
F2 C2 C22 C1 179.22(17) no . . . .
C1 C2 C22 F1 -178.77(18) no 2_566 . . .
C1 C2 C22 C1 0.3(4) no 2_566 . . .
S1 C4 C4 S1 -180(151586) no . . 2_666 2_666
S1 C4 C4 C23 -0.2(3) no . . 2_666 2_666
S1 C4 C23 C5 -0.3(4) no . . . .
S1 C4 C23 C6 -179.61(15) no . . . 2_666
C4 C4 C23 C5 179.38(19) no 2_666 . . .
C4 C4 C23 C6 0.1(3) no 2_666 . . 2_666
C23 C4 C4 S1 0.2(3) no . . 2_666 2_666
C23 C4 C4 C23 -180(209575) no . . 2_666 2_666
C12 C5 C23 C4 -179.1(2) no . . . .
C12 C5 C23 C6 0.1(3) no . . . 2_666
C23 C5 C12 C11 0.3(4) no . . . 2_666
S1 C6 C9 C11 -179.25(14) no . . . .
S1 C6 C23 C4 0.4(2) no . . 2_666 2_666
S1 C6 C23 C5 179.76(13) no . . 2_666 2_666
C9 C6 C23 C4 -179.27(18) no . . 2_666 2_666
C9 C6 C23 C5 0.1(3) no . . 2_666 2_666
C23 C6 C9 C11 0.4(4) no 2_666 . . .
C6 C9 C11 C12 -0.8(4) no . . . 2_666
C6 C9 C11 C14 179.89(19) no . . . .
C9 C11 C12 C5 0.7(4) no . . 2_666 2_666
C9 C11 C14 C16 100.4(3) no . . . .
C12 C11 C14 C16 -78.9(3) no 2_666 . . .
C14 C11 C12 C5 -179.9(3) no . . 2_666 2_666
C11 C14 C16 C15 -77.5(4) no . . . .
C16 C15 C17 C19 170.2(4) no . . . .
C17 C15 C16 C14 -178.1(4) no . . . .
C15 C17 C19 C18 -179.4(4) no . . . .
C19 C18 C20 C21 178.2(4) no . . . .
C20 C18 C19 C17 -178.9(4) 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 C5 3.546(3) no . .
F1 F2 2.625(3) no . .
F1 N24 3.044(4) no . .
F1 C3 2.599(4) no . .
F1 C7 2.813(3) no . .
F2 N10 3.078(4) no . 2_566
F2 C7 2.827(3) no . 2_566
F2 C8 2.625(4) no . 2_566
N10 C1 3.567(4) no . .
N10 C3 3.346(4) no . .
N24 C1 3.556(4) no . .
N24 C8 3.346(4) no . .
C1 C1 2.926(4) no . 2_566
C2 C2 2.766(4) no . 2_566
C2 C8 2.985(4) no . 2_566
C3 C22 2.964(4) no . .
C5 C9 2.820(4) no . 2_666
C6 C12 2.743(4) no . 2_666
C9 C16 3.466(5) no . .
C11 C15 3.217(4) no . .
C11 C23 2.816(4) no . 2_666
C12 C16 3.262(5) no . 2_666
C22 C22 2.751(3) no . 2_566
S1 F1 3.5469(17) no . 1_655
S1 F1 3.0647(14) no . 2_576
S1 F2 3.5589(15) no . 1_655
S1 N24 3.412(3) no . 2_576
F1 S1 3.5469(17) no . 1_455
F1 S1 3.0647(14) no . 2_576
F1 F1 3.502(3) no . 2_576
F1 N24 3.102(3) no . 2_576
F1 C3 3.533(3) no . 2_576
F1 C6 3.468(3) no . 1_455
F2 S1 3.5589(15) no . 1_455
F2 N24 3.373(4) no . 2_576
F2 C4 3.497(3) no . 1_455
F2 C5 3.585(3) no . .
N10 C12 3.559(4) no . 2_666
N24 S1 3.412(3) no . 2_576
N24 F1 3.102(3) no . 2_576
N24 F2 3.373(4) no . 2_576
C1 C4 3.436(3) no . .
C1 C4 3.593(3) no . 2_666
C1 C5 3.522(4) no . 2_566
C1 C6 3.558(3) no . 1_455
C1 C23 3.426(3) no . 2_566
C2 C4 3.394(3) no . 1_455
C2 C4 3.559(4) no . 2_566
C2 C5 3.457(3) no . .
C2 C23 3.538(3) no . .
C3 F1 3.533(3) no . 2_576
C3 C9 3.457(4) no . 1_455
C3 C11 3.376(4) no . 1_455
C3 C14 3.564(4) no . 1_455
C4 F2 3.497(3) no . 1_655
C4 C1 3.436(3) no . .
C4 C1 3.593(3) no . 2_666
C4 C2 3.394(3) no . 1_655
C4 C2 3.559(4) no . 2_566
C4 C22 3.575(3) no . .
C5 F2 3.585(3) no . .
C5 C1 3.522(4) no . 2_566
C5 C2 3.457(3) no . .
C6 F1 3.468(3) no . 1_655
C6 C1 3.558(3) no . 1_655
C6 C7 3.407(4) no . .
C6 C22 3.364(3) no . 1_655
C7 C6 3.407(4) no . .
C7 C11 3.350(3) no . 1_455
C7 C12 3.420(4) no . 2_566
C8 C11 3.584(4) no . 1_455
C8 C12 3.335(4) no . 2_566
C8 C23 3.561(4) no . 2_666
C9 C3 3.457(4) no . 1_655
C11 C3 3.376(4) no . 1_655
C11 C7 3.350(3) no . 1_655
C11 C8 3.584(4) no . 1_655
C12 N10 3.559(4) no . 2_666
C12 C7 3.420(4) no . 2_566
C12 C8 3.335(4) no . 2_566
C14 C3 3.564(4) no . 1_655
C22 C4 3.575(3) no . .
C22 C6 3.364(3) no . 1_455
C22 C23 3.563(4) no . 2_566
C23 C1 3.426(3) no . 2_566
C23 C2 3.538(3) no . .
C23 C8 3.561(4) no . 2_666
C23 C22 3.563(4) no . 2_566
S1 H1 3.3139 no . .
S1 H2 2.9630 no . .
C4 H1 2.8233 no . .
C6 H1 3.2700 no . 2_666
C9 H3 3.2328 no . 2_666
C9 H4 3.2041 no . .
C9 H5 2.5721 no . .
C9 H7 3.0527 no . .
C11 H1 3.2837 no . 2_666
C11 H6 3.5440 no . .
C11 H7 2.9123 no . .
C11 H8 2.6003 no . .
C11 H9 3.3337 no . .
C12 H2 3.2499 no . 2_666
C12 H4 2.6310 no . 2_666
C12 H5 3.2745 no . 2_666
C12 H8 2.9250 no . 2_666
C14 H2 2.6915 no . .
C14 H3 2.6290 no . 2_666
C14 H6 2.6799 no . .
C14 H7 2.7002 no . .
C15 H2 3.4588 no . .
C15 H4 3.3266 no . .
C15 H5 2.5922 no . .
C15 H14 2.6873 no . .
C15 H15 2.6967 no . .
C16 H2 3.5739 no . .
C16 H3 3.1961 no . 2_666
C16 H10 2.7717 no . .
C16 H11 2.6428 no . .
C17 H8 2.6963 no . .
C17 H9 2.6527 no . .
C17 H12 2.7394 no . .
C17 H13 2.7504 no . .
C18 H10 2.6981 no . .
C18 H11 2.6821 no . .
C18 H18 2.6997 no . .
C18 H19 3.3213 no . .
C18 H20 2.6987 no . .
C19 H6 2.6766 no . .
C19 H7 2.8154 no . .
C19 H16 2.6940 no . .
C19 H17 2.6679 no . .
C20 H14 2.7426 no . .
C20 H15 2.7268 no . .
C21 H12 2.6350 no . .
C21 H13 2.6645 no . .
C23 H2 3.2950 no . 2_666
C23 H3 3.2190 no . .
H1 H3 2.2941 no . .
H2 H4 3.4639 no . .
H2 H5 2.4065 no . .
H2 H6 3.4039 no . .
H2 H7 2.9203 no . .
H3 H4 2.4805 no . 2_666
H3 H5 3.5193 no . 2_666
H3 H8 2.7423 no . 2_666
H4 H6 3.4661 no . .
H4 H8 2.4489 no . .
H4 H9 2.2694 no . .
H5 H6 2.3905 no . .
H5 H7 2.7989 no . .
H5 H8 2.8008 no . .
H5 H9 2.4451 no . .
H6 H8 2.7857 no . .
H6 H9 2.3030 no . .
H6 H10 2.8165 no . .
H6 H11 2.3899 no . .
H6 H14 2.4662 no . .
H6 H15 2.8989 no . .
H7 H8 2.2770 no . .
H7 H9 2.7826 no . .
H7 H10 2.2924 no . .
H7 H11 2.8254 no . .
H7 H14 3.0868 no . .
H7 H15 2.6260 no . .
H8 H10 2.6041 no . .
H8 H11 2.8963 no . .
H9 H10 3.0334 no . .
H9 H11 2.4189 no . .
H10 H12 2.5462 no . .
H10 H13 3.0167 no . .
H10 H14 2.7665 no . .
H10 H15 2.2575 no . .
H11 H12 2.9753 no . .
H11 H13 2.5411 no . .
H11 H14 2.2701 no . .
H11 H15 2.7588 no . .
H12 H14 2.8286 no . .
H12 H15 2.3432 no . .
H12 H16 2.7493 no . .
H12 H17 2.2586 no . .
H12 H18 2.9197 no . .
H12 H19 3.5059 no . .
H12 H20 2.4685 no . .
H13 H14 2.3349 no . .
H13 H15 2.8205 no . .
H13 H16 2.2361 no . .
H13 H17 2.7484 no . .
H13 H18 2.5007 no . .
H13 H19 3.5276 no . .
H13 H20 2.9635 no . .
H14 H16 2.5502 no . .
H14 H17 2.9727 no . .
H15 H16 2.9928 no . .
H15 H17 2.5055 no . .
H16 H18 2.3186 no . .
H16 H19 2.3398 no . .
H16 H20 2.8034 no . .
H17 H18 2.8031 no . .
H17 H19 2.3396 no . .
H17 H20 2.3186 no . .
S1 H2 3.4680 no . 2_676
F1 H2 3.2761 no . 2_576
F2 H1 3.3879 no . .
F2 H2 3.0799 no . 2_576
F2 H6 3.3811 no . 2_576
N10 H3 3.3178 no . 2_566
N10 H4 3.3142 no . 1_455
N10 H6 3.3363 no . 1_545
N10 H7 3.4712 no . .
N10 H8 3.3550 no . .
N10 H14 3.4432 no . 1_545
N10 H17 3.1480 no . 1_645
N24 H1 2.7483 no . 2_576
N24 H2 3.5702 no . 1_455
N24 H4 3.5383 no . 1_455
N24 H5 3.1048 no . 1_455
N24 H7 2.9482 no . .
N24 H15 3.2532 no . .
C2 H1 3.4880 no . .
C3 H2 3.5437 no . 1_455
C3 H4 3.3716 no . 1_455
C3 H5 3.3167 no . 1_455
C3 H7 3.1745 no . .
C5 H15 3.5753 no . 2_576
C8 H3 3.2672 no . 2_566
C8 H4 3.2398 no . 1_455
C8 H7 3.4601 no . .
C12 H14 3.4625 no . 2_576
C12 H16 3.3923 no . 2_576
C12 H17 3.5559 no . 2_576
C14 H12 3.5858 no . 1_655
C14 H15 3.3368 no . 1_655
C16 H12 3.3989 no . 1_655
C16 H13 3.3520 no . 2_577
C17 H11 3.4525 no . 2_577
C17 H20 3.5746 no . 1_655
C18 H9 3.3757 no . 1_455
C18 H9 3.3865 no . 2_577
C19 H3 3.1986 no . 2_576
C20 H3 3.2267 no . 2_576
C20 H8 3.5482 no . 1_465
C20 H9 3.5234 no . 1_455
C20 H18 3.5614 no . 2_487
C21 H11 3.5774 no . 1_455
C21 H19 3.1324 no . 2_387
H1 F2 3.3879 no . .
H1 N24 2.7483 no . 2_576
H1 C2 3.4880 no . .
H1 H5 3.4055 no . 2_676
H1 H14 3.5499 no . 2_576
H1 H15 2.9073 no . 2_576
H1 H17 3.5333 no . 2_576
H2 S1 3.4680 no . 2_676
H2 F1 3.2761 no . 2_576
H2 F2 3.0799 no . 2_576
H2 N24 3.5702 no . 1_655
H2 C3 3.5437 no . 1_655
H3 N10 3.3178 no . 2_566
H3 C8 3.2672 no . 2_566
H3 C19 3.1986 no . 2_576
H3 C20 3.2267 no . 2_576
H3 H14 2.6176 no . 2_576
H3 H15 3.0416 no . 2_576
H3 H16 2.6388 no . 2_576
H3 H17 3.0294 no . 2_576
H4 N10 3.3142 no . 1_655
H4 N24 3.5383 no . 1_655
H4 C3 3.3716 no . 1_655
H4 C8 3.2398 no . 1_655
H4 H10 3.1173 no . 1_655
H4 H12 3.2519 no . 1_655
H4 H15 3.0099 no . 1_655
H4 H18 3.4354 no . 2_577
H5 N24 3.1048 no . 1_655
H5 C3 3.3167 no . 1_655
H5 H1 3.4055 no . 2_676
H5 H12 3.5103 no . 1_655
H5 H15 2.8255 no . 1_655
H5 H17 3.2072 no . 1_655
H6 F2 3.3811 no . 2_576
H6 N10 3.3363 no . 1_565
H6 H17 2.8751 no . 1_655
H6 H20 3.4757 no . 1_655
H7 N10 3.4712 no . .
H7 N24 2.9482 no . .
H7 C3 3.1745 no . .
H7 C8 3.4601 no . .
H8 N10 3.3550 no . .
H8 C20 3.5482 no . 1_645
H8 H13 3.0990 no . 2_577
H8 H16 2.7599 no . 1_645
H8 H18 3.5106 no . 2_577
H9 C18 3.3757 no . 1_655
H9 C18 3.3865 no . 2_577
H9 C20 3.5234 no . 1_655
H9 H12 2.5727 no . 1_655
H9 H12 3.1693 no . 2_577
H9 H13 2.7297 no . 2_577
H9 H17 3.1157 no . 1_655
H9 H18 3.2964 no . 2_577
H9 H20 2.9823 no . 1_655
H10 H4 3.1173 no . 1_455
H10 H11 3.3465 no . 2_577
H10 H20 3.0174 no . 2_477
H11 C17 3.4525 no . 2_577
H11 C21 3.5774 no . 1_655
H11 H10 3.3465 no . 2_577
H11 H11 2.7166 no . 2_577
H11 H13 3.2461 no . 2_577
H11 H20 2.7643 no . 1_655
H12 C14 3.5858 no . 1_455
H12 C16 3.3989 no . 1_455
H12 H4 3.2519 no . 1_455
H12 H5 3.5103 no . 1_455
H12 H9 2.5727 no . 1_455
H12 H9 3.1693 no . 2_577
H12 H12 2.9811 no . 2_477
H12 H20 2.9639 no . 2_477
H13 C16 3.3520 no . 2_577
H13 H8 3.0990 no . 2_577
H13 H9 2.7297 no . 2_577
H13 H11 3.2461 no . 2_577
H13 H16 3.3090 no . 2_487
H13 H18 3.2244 no . 2_487
H13 H19 3.5149 no . 2_487
H14 N10 3.4432 no . 1_565
H14 C12 3.4625 no . 2_576
H14 H1 3.5499 no . 2_576
H14 H3 2.6176 no . 2_576
H14 H18 3.3995 no . 2_487
H15 N24 3.2532 no . .
H15 C5 3.5753 no . 2_576
H15 C14 3.3368 no . 1_455
H15 H1 2.9073 no . 2_576
H15 H3 3.0416 no . 2_576
H15 H4 3.0099 no . 1_455
H15 H5 2.8255 no . 1_455
H16 C12 3.3923 no . 2_576
H16 H3 2.6388 no . 2_576
H16 H8 2.7599 no . 1_465
H16 H13 3.3090 no . 2_487
H16 H16 3.5143 no . 2_487
H16 H18 2.7705 no . 2_487
H17 N10 3.1480 no . 1_465
H17 C12 3.5559 no . 2_576
H17 H1 3.5333 no . 2_576
H17 H3 3.0294 no . 2_576
H17 H5 3.2072 no . 1_455
H17 H6 2.8751 no . 1_455
H17 H9 3.1157 no . 1_455
H18 C20 3.5614 no . 2_487
H18 H4 3.4354 no . 2_577
H18 H8 3.5106 no . 2_577
H18 H9 3.2964 no . 2_577
H18 H13 3.2244 no . 2_487
H18 H14 3.3995 no . 2_487
H18 H16 2.7705 no . 2_487
H18 H19 3.2367 no . 2_387
H19 C21 3.1324 no . 2_387
H19 H13 3.5149 no . 2_487
H19 H18 3.2367 no . 2_387
H19 H19 2.4341 no . 2_387
H19 H20 3.2846 no . 2_387
H20 C17 3.5746 no . 1_455
H20 H6 3.4757 no . 1_455
H20 H9 2.9823 no . 1_455
H20 H10 3.0174 no . 2_477
H20 H11 2.7643 no . 1_455
H20 H12 2.9639 no . 2_477
H20 H19 3.2846 no . 2_387

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

#==============================================================================
# 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        C8BTBT-F4TCNQ
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_C8BTBT_TCNQ
_database_code_depnum_ccdc_archive 'CCDC 1031369'
_audit_update_record             
;
2014-10-28 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C42 H44 N4 S2'
_chemical_formula_moiety         'C42 H44 N4 S2'
_chemical_formula_weight         668.96
_chemical_melting_point          ?

#==============================================================================
# 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                   7.1829(7)
_cell_length_b                   7.7361(9)
_cell_length_c                   17.946(2)
_cell_angle_alpha                86.554(9)
_cell_angle_beta                 80.529(9)
_cell_angle_gamma                73.518(7)
_cell_volume                     943.11(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3079
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.40
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             356.00
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_T_max  0.995

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

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            9581
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4182
_reflns_number_gt                2650
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1948
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4182
_refine_ls_number_parameters     239
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0027Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.008
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
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 0.08795(8) 0.21746(8) 0.00281(4) 0.0488(2) Uani 1.0 2 d . . .
N10 N 0.4029(4) 0.4933(5) -0.25366(18) 0.0854(11) Uani 1.0 2 d . . .
N24 N 0.5770(4) -0.0195(4) -0.13679(16) 0.0732(9) Uani 1.0 2 d . . .
C1 C 0.0314(3) 0.4421(3) 0.02834(14) 0.0422(7) Uani 1.0 2 d . . .
C2 C 0.5485(3) 0.3118(4) 0.00071(15) 0.0475(7) Uani 1.0 2 d . . .
C3 C 0.4929(3) 0.3262(4) -0.13059(16) 0.0475(7) Uani 1.0 2 d . . .
C4 C 0.0238(3) 0.2836(4) -0.08630(14) 0.0455(7) Uani 1.0 2 d . . .
C5 C 0.4490(3) 0.6055(4) -0.06379(16) 0.0488(8) Uani 1.0 2 d . . .
C6 C 0.0294(3) 0.1686(4) -0.14430(15) 0.0512(8) Uani 1.0 2 d . . .
C7 C 0.5408(4) 0.1326(4) -0.13432(16) 0.0544(8) Uani 1.0 2 d . . .
C8 C 0.0940(4) 0.4561(4) 0.16473(15) 0.0510(8) Uani 1.0 2 d . . .
C9 C 0.4427(4) 0.4201(4) -0.19914(18) 0.0581(9) Uani 1.0 2 d . . .
C11 C -0.0271(4) 0.2414(4) -0.21252(16) 0.0544(8) Uani 1.0 2 d . . .
C12 C 0.0870(4) 0.5714(4) 0.22109(16) 0.0568(8) Uani 1.0 2 d . . .
C14 C -0.0226(5) 0.1250(5) -0.27760(18) 0.0738(10) Uani 1.0 2 d . . .
C15 C 0.3410(5) -0.0092(5) -0.31752(19) 0.0784(11) Uani 1.0 2 d . . .
C16 C 0.6968(5) -0.1721(5) -0.3661(2) 0.0823(12) Uani 1.0 2 d . . .
C17 C 0.8717(5) -0.1949(5) -0.4270(3) 0.0879(12) Uani 1.0 2 d . . .
C18 C 0.1548(5) 0.1110(5) -0.3385(2) 0.0830(12) Uani 1.0 2 d . . .
C19 C 0.5189(5) -0.0281(5) -0.3798(2) 0.0869(12) Uani 1.0 2 d . . .
C20 C 1.0501(6) -0.3378(6) -0.4139(3) 0.1129(16) Uani 1.0 2 d . . .
C21 C 1.2264(6) -0.3554(8) -0.4740(4) 0.146(2) Uani 1.0 2 d . . .
C22 C 0.4965(3) 0.4119(3) -0.06655(14) 0.0442(7) Uani 1.0 2 d . . .
C23 C 0.0378(3) 0.5272(4) 0.09607(14) 0.0426(7) Uani 1.0 2 d . . .
H1 H 0.5812 0.1866 -0.0002 0.0555 Uiso 1.0 2 calc R . .
H2 H 0.4164 0.6737 -0.1066 0.0570 Uiso 1.0 2 calc R . .
H3 H 0.0712 0.0442 -0.1373 0.0599 Uiso 1.0 2 calc R . .
H4 H 0.1354 0.3319 0.1721 0.0591 Uiso 1.0 2 calc R . .
H5 H 0.1247 0.5241 0.2669 0.0666 Uiso 1.0 2 calc R . .
H6 H -0.0200 0.0055 -0.2572 0.0890 Uiso 1.0 2 calc R . .
H7 H -0.1437 0.1765 -0.2981 0.0888 Uiso 1.0 2 calc R . .
H8 H 0.3634 0.0409 -0.2726 0.0908 Uiso 1.0 2 calc R . .
H9 H 0.3173 -0.1257 -0.3051 0.0910 Uiso 1.0 2 calc R . .
H10 H 0.6573 -0.2827 -0.3602 0.0968 Uiso 1.0 2 calc R . .
H11 H 0.7281 -0.1437 -0.3185 0.0968 Uiso 1.0 2 calc R . .
H12 H 0.8426 -0.2246 -0.4748 0.1020 Uiso 1.0 2 calc R . .
H13 H 0.9128 -0.0851 -0.4333 0.1020 Uiso 1.0 2 calc R . .
H14 H 0.1377 0.0646 -0.3852 0.0960 Uiso 1.0 2 calc R . .
H15 H 0.1767 0.2290 -0.3481 0.0961 Uiso 1.0 2 calc R . .
H16 H 0.4869 -0.0562 -0.4273 0.0999 Uiso 1.0 2 calc R . .
H17 H 0.5578 0.0828 -0.3856 0.0998 Uiso 1.0 2 calc R . .
H18 H 1.0790 -0.3093 -0.3659 0.1273 Uiso 1.0 2 calc R . .
H19 H 1.0104 -0.4483 -0.4084 0.1273 Uiso 1.0 2 calc R . .
H20 H 1.1950 -0.3828 -0.5211 0.1623 Uiso 1.0 2 calc R . .
H21 H 1.2607 -0.2435 -0.4790 0.1622 Uiso 1.0 2 calc R . .
H22 H 1.3355 -0.4500 -0.4607 0.1621 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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 C1 1.740(3) yes . .
S1 C4 1.744(3) yes . .
N10 C9 1.137(5) yes . .
N24 C7 1.132(4) yes . .
C1 C1 1.361(4) yes . 2_565
C1 C23 1.430(4) yes . .
C2 C5 1.339(4) yes . 2_665
C2 C22 1.438(4) yes . .
C3 C7 1.442(4) yes . .
C3 C9 1.435(5) yes . .
C3 C22 1.368(4) yes . .
C4 C6 1.398(4) yes . .
C4 C23 1.413(4) yes . 2_565
C5 C22 1.440(4) yes . .
C6 C11 1.390(4) yes . .
C8 C12 1.374(5) yes . .
C8 C23 1.393(4) yes . .
C11 C12 1.396(4) yes . 2_565
C11 C14 1.508(5) yes . .
C14 C18 1.520(5) yes . .
C15 C18 1.487(5) yes . .
C15 C19 1.532(5) yes . .
C16 C17 1.500(5) yes . .
C16 C19 1.483(5) yes . .
C17 C20 1.478(5) yes . .
C20 C21 1.502(7) yes . .
C2 H1 0.930 no . .
C5 H2 0.930 no . .
C6 H3 0.930 no . .
C8 H4 0.930 no . .
C12 H5 0.930 no . .
C14 H6 0.970 no . .
C14 H7 0.970 no . .
C15 H8 0.970 no . .
C15 H9 0.970 no . .
C16 H10 0.970 no . .
C16 H11 0.970 no . .
C17 H12 0.970 no . .
C17 H13 0.970 no . .
C18 H14 0.970 no . .
C18 H15 0.970 no . .
C19 H16 0.970 no . .
C19 H17 0.970 no . .
C20 H18 0.970 no . .
C20 H19 0.970 no . .
C21 H20 0.960 no . .
C21 H21 0.960 no . .
C21 H22 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 S1 C4 90.44(12) yes . . .
S1 C1 C1 112.4(2) yes . . 2_565
S1 C1 C23 132.98(19) yes . . .
C1 C1 C23 114.7(2) yes 2_565 . .
C5 C2 C22 121.6(3) yes 2_665 . .
C7 C3 C9 114.7(3) yes . . .
C7 C3 C22 122.1(3) yes . . .
C9 C3 C22 123.2(3) yes . . .
S1 C4 C6 126.05(19) yes . . .
S1 C4 C23 113.0(2) yes . . 2_565
C6 C4 C23 121.0(3) yes . . 2_565
C2 C5 C22 121.1(3) yes 2_665 . .
C4 C6 C11 119.5(3) yes . . .
N24 C7 C3 179.4(3) yes . . .
C12 C8 C23 119.2(3) yes . . .
N10 C9 C3 179.5(4) yes . . .
C6 C11 C12 118.6(3) yes . . 2_565
C6 C11 C14 122.2(3) yes . . .
C12 C11 C14 119.2(3) yes 2_565 . .
C8 C12 C11 122.8(3) yes . . 2_565
C11 C14 C18 113.3(3) yes . . .
C18 C15 C19 113.9(3) yes . . .
C17 C16 C19 115.7(3) yes . . .
C16 C17 C20 116.2(4) yes . . .
C14 C18 C15 113.8(3) yes . . .
C15 C19 C16 114.8(3) yes . . .
C17 C20 C21 115.8(4) yes . . .
C2 C22 C3 121.2(3) yes . . .
C2 C22 C5 117.4(3) yes . . .
C3 C22 C5 121.5(3) yes . . .
C1 C23 C4 109.6(3) yes . . 2_565
C1 C23 C8 131.5(3) yes . . .
C4 C23 C8 118.9(3) yes 2_565 . .
C5 C2 H1 119.789 no 2_665 . .
C22 C2 H1 118.652 no . . .
C2 C5 H2 119.672 no 2_665 . .
C22 C5 H2 119.263 no . . .
C4 C6 H3 120.170 no . . .
C11 C6 H3 120.312 no . . .
C12 C8 H4 120.680 no . . .
C23 C8 H4 120.075 no . . .
C8 C12 H5 119.322 no . . .
C11 C12 H5 117.895 no 2_565 . .
C11 C14 H6 107.380 no . . .
C11 C14 H7 106.938 no . . .
C18 C14 H6 108.939 no . . .
C18 C14 H7 110.806 no . . .
H6 C14 H7 109.413 no . . .
C18 C15 H8 106.693 no . . .
C18 C15 H9 106.215 no . . .
C19 C15 H8 110.132 no . . .
C19 C15 H9 110.340 no . . .
H8 C15 H9 109.371 no . . .
C17 C16 H10 109.462 no . . .
C17 C16 H11 110.514 no . . .
C19 C16 H10 105.626 no . . .
C19 C16 H11 105.978 no . . .
H10 C16 H11 109.322 no . . .
C16 C17 H12 111.263 no . . .
C16 C17 H13 110.205 no . . .
C20 C17 H12 104.858 no . . .
C20 C17 H13 104.731 no . . .
H12 C17 H13 109.179 no . . .
C14 C18 H14 111.787 no . . .
C14 C18 H15 109.454 no . . .
C15 C18 H14 106.253 no . . .
C15 C18 H15 105.969 no . . .
H14 C18 H15 109.313 no . . .
C15 C19 H16 109.953 no . . .
C15 C19 H17 110.430 no . . .
C16 C19 H16 106.202 no . . .
C16 C19 H17 105.847 no . . .
H16 C19 H17 109.343 no . . .
C17 C20 H18 105.140 no . . .
C17 C20 H19 105.072 no . . .
C21 C20 H18 110.194 no . . .
C21 C20 H19 111.027 no . . .
H18 C20 H19 109.286 no . . .
C20 C21 H20 109.079 no . . .
C20 C21 H21 109.252 no . . .
C20 C21 H22 110.169 no . . .
H20 C21 H21 109.441 no . . .
H20 C21 H22 109.443 no . . .
H21 C21 H22 109.442 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 S1 C4 C6 -179.56(18) no . . . .
C1 S1 C4 C23 0.43(15) no . . . 2_565
C4 S1 C1 C1 -0.21(15) no . . . 2_565
C4 S1 C1 C23 179.72(19) no . . . .
S1 C1 C1 S1 -180(156755) no . . 2_565 2_565
S1 C1 C1 C23 -0.1(3) no . . 2_565 2_565
S1 C1 C23 C4 179.70(15) no . . . 2_565
S1 C1 C23 C8 0.6(4) no . . . .
C1 C1 C23 C4 -0.4(3) no 2_565 . . 2_565
C1 C1 C23 C8 -179.48(19) no 2_565 . . .
C23 C1 C1 S1 0.1(3) no . . 2_565 2_565
C23 C1 C1 C23 180(164028) no . . 2_565 2_565
C5 C2 C22 C3 -179.51(19) no 2_665 . . .
C5 C2 C22 C5 0.7(3) no 2_665 . . .
C22 C2 C5 C22 -0.7(4) no . . 2_665 2_665
C7 C3 C22 C2 -0.1(4) no . . . .
C7 C3 C22 C5 179.73(19) no . . . .
C9 C3 C22 C2 -179.7(2) no . . . .
C9 C3 C22 C5 0.1(4) no . . . .
S1 C4 C6 C11 179.79(14) no . . . .
S1 C4 C23 C1 -0.5(2) no . . 2_565 2_565
S1 C4 C23 C8 -179.77(13) no . . 2_565 2_565
C6 C4 C23 C1 179.46(18) no . . 2_565 2_565
C6 C4 C23 C8 0.2(3) no . . 2_565 2_565
C23 C4 C6 C11 -0.2(3) no 2_565 . . .
C2 C5 C22 C2 -0.7(3) no 2_665 . . .
C2 C5 C22 C3 179.51(19) no 2_665 . . .
C4 C6 C11 C12 0.4(4) no . . . 2_565
C4 C6 C11 C14 179.38(19) no . . . .
C12 C8 C23 C1 179.4(2) no . . . .
C12 C8 C23 C4 0.4(4) no . . . 2_565
C23 C8 C12 C11 -0.6(4) no . . . 2_565
C6 C11 C12 C8 -0.6(4) no . . 2_565 2_565
C6 C11 C14 C18 -101.2(3) no . . . .
C12 C11 C14 C18 77.8(3) no 2_565 . . .
C14 C11 C12 C8 -179.6(3) no . . 2_565 2_565
C11 C14 C18 C15 75.3(4) no . . . .
C18 C15 C19 C16 -169.1(3) no . . . .
C19 C15 C18 C14 178.2(3) no . . . .
C17 C16 C19 C15 179.0(3) no . . . .
C19 C16 C17 C20 179.9(4) no . . . .
C16 C17 C20 C21 -178.0(4) 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 C8 3.548(3) no . .
N10 C7 3.430(5) no . .
N10 C22 3.517(5) no . .
N24 C9 3.432(4) no . .
N24 C22 3.497(4) no . .
C2 C2 2.796(4) no . 2_665
C2 C7 2.879(5) no . .
C4 C12 2.746(4) no . 2_565
C5 C5 2.805(4) no . 2_665
C5 C9 2.907(5) no . .
C6 C8 2.805(4) no . 2_565
C6 C18 3.476(5) no . .
C11 C15 3.192(4) no . .
C11 C23 2.810(4) no . 2_565
C12 C18 3.239(5) no . 2_565
C22 C22 2.835(4) no . 2_665
S1 C2 3.578(3) no . .
N10 C8 3.584(4) no . 2_565
N24 C2 3.414(4) no . 2_655
N24 C5 3.412(4) no . 1_545
N24 C8 3.539(4) no . 2_655
C1 C2 3.519(3) no . .
C1 C5 3.524(4) no . 2_565
C1 C22 3.442(3) no . .
C1 C22 3.596(3) no . 2_565
C2 S1 3.578(3) no . .
C2 N24 3.414(4) no . 2_655
C2 C1 3.519(3) no . .
C2 C4 3.465(3) no . 1_655
C3 C4 3.437(4) no . .
C3 C11 3.413(4) no . 1_655
C3 C12 3.459(4) no . 2_665
C4 C2 3.465(3) no . 1_455
C4 C3 3.437(4) no . .
C4 C7 3.536(3) no . .
C4 C22 3.595(3) no . 1_455
C5 N24 3.412(4) no . 1_565
C5 C1 3.524(4) no . 2_565
C5 C8 3.398(3) no . 2_665
C5 C23 3.493(3) no . 2_665
C6 C7 3.573(4) no . 1_455
C7 C4 3.536(3) no . .
C7 C6 3.573(4) no . 1_655
C7 C11 3.496(4) no . 1_655
C8 N10 3.584(4) no . 2_565
C8 N24 3.539(4) no . 2_655
C8 C5 3.398(3) no . 2_665
C8 C22 3.547(4) no . 2_665
C9 C12 3.355(4) no . 2_665
C9 C23 3.562(4) no . 2_565
C11 C3 3.413(4) no . 1_455
C11 C7 3.496(4) no . 1_455
C12 C3 3.459(4) no . 2_665
C12 C9 3.355(4) no . 2_665
C22 C1 3.442(3) no . .
C22 C1 3.596(3) no . 2_565
C22 C4 3.595(3) no . 1_655
C22 C8 3.547(4) no . 2_665
C22 C23 3.461(4) no . 2_665
C23 C5 3.493(3) no . 2_665
C23 C9 3.562(4) no . 2_565
C23 C22 3.461(4) no . 2_665
S1 H3 2.9546 no . .
S1 H4 3.3116 no . .
N10 H2 3.0857 no . .
N24 H1 3.0125 no . .
C1 H4 2.8198 no . .
C2 H2 3.3010 no . .
C3 H1 2.6162 no . .
C3 H2 2.6335 no . .
C4 H4 3.2600 no . 2_565
C5 H1 3.2976 no . .
C6 H5 3.2250 no . 2_565
C6 H6 2.5738 no . .
C6 H7 3.1986 no . .
C6 H8 3.0238 no . .
C7 H1 2.5447 no . .
C9 H2 2.5919 no . .
C11 H4 3.2673 no . 2_565
C11 H8 2.8585 no . .
C11 H9 3.4890 no . .
C11 H14 3.3552 no . .
C11 H15 2.6166 no . .
C12 H3 3.2405 no . 2_565
C12 H6 3.2602 no . 2_565
C12 H7 2.6156 no . 2_565
C12 H15 2.9168 no . 2_565
C14 H3 2.7043 no . .
C14 H5 2.6137 no . 2_565
C14 H8 2.6775 no . .
C14 H9 2.6454 no . .
C15 H3 3.4679 no . .
C15 H6 2.6134 no . .
C15 H7 3.3357 no . .
C15 H10 2.6685 no . .
C15 H11 2.6756 no . .
C16 H8 2.8348 no . .
C16 H9 2.6955 no . .
C16 H18 2.6480 no . .
C16 H19 2.6677 no . .
C17 H16 2.6666 no . .
C17 H17 2.6724 no . .
C17 H20 2.7290 no . .
C17 H21 2.7215 no . .
C17 H22 3.3328 no . .
C18 H3 3.5921 no . .
C18 H5 3.1659 no . 2_565
C18 H16 2.6734 no . .
C18 H17 2.8282 no . .
C19 H12 2.7613 no . .
C19 H13 2.7521 no . .
C19 H14 2.6429 no . .
C19 H15 2.6876 no . .
C20 H10 2.7468 no . .
C20 H11 2.7517 no . .
C21 H12 2.6555 no . .
C21 H13 2.6360 no . .
C22 H1 3.2615 no . 2_665
C22 H2 3.2631 no . 2_665
C23 H3 3.2840 no . 2_565
C23 H5 3.2255 no . .
H1 H2 2.2613 no . 2_665
H3 H6 2.4094 no . .
H3 H7 3.4595 no . .
H3 H8 2.9320 no . .
H3 H9 3.3658 no . .
H4 H5 2.3037 no . .
H5 H6 3.5010 no . 2_565
H5 H7 2.4616 no . 2_565
H5 H15 2.7215 no . 2_565
H6 H8 2.8110 no . .
H6 H9 2.3795 no . .
H6 H14 2.4651 no . .
H6 H15 2.8166 no . .
H7 H8 3.5912 no . .
H7 H9 3.4568 no . .
H7 H14 2.3255 no . .
H7 H15 2.4644 no . .
H8 H10 3.0943 no . .
H8 H11 2.6248 no . .
H8 H14 2.7584 no . .
H8 H15 2.2374 no . .
H8 H16 2.8491 no . .
H8 H17 2.3276 no . .
H9 H10 2.4661 no . .
H9 H11 2.8843 no . .
H9 H14 2.2746 no . .
H9 H15 2.7518 no . .
H9 H16 2.4347 no . .
H9 H17 2.8551 no . .
H10 H12 2.3518 no . .
H10 H13 2.8264 no . .
H10 H16 2.2435 no . .
H10 H17 2.7426 no . .
H10 H18 2.9621 no . .
H10 H19 2.5277 no . .
H11 H12 2.8442 no . .
H11 H13 2.3542 no . .
H11 H16 2.7487 no . .
H11 H17 2.2438 no . .
H11 H18 2.5124 no . .
H11 H19 2.9890 no . .
H12 H16 2.5453 no . .
H12 H17 3.0029 no . .
H12 H18 2.7260 no . .
H12 H19 2.2150 no . .
H12 H20 2.5038 no . .
H12 H21 2.9531 no . .
H12 H22 3.5178 no . .
H13 H16 2.9875 no . .
H13 H17 2.5414 no . .
H13 H18 2.2234 no . .
H13 H19 2.7242 no . .
H13 H20 2.9379 no . .
H13 H21 2.4753 no . .
H13 H22 3.4986 no . .
H14 H16 2.4225 no . .
H14 H17 3.0591 no . .
H15 H16 2.8982 no . .
H15 H17 2.6374 no . .
H18 H20 2.8156 no . .
H18 H21 2.3371 no . .
H18 H22 2.3502 no . .
H19 H20 2.3411 no . .
H19 H21 2.8239 no . .
H19 H22 2.3658 no . .
S1 H1 3.4746 no . .
S1 H1 3.3443 no . 2_655
S1 H3 3.3243 no . 2_555
N10 H5 3.3266 no . 2_665
N10 H7 3.4783 no . 1_655
N10 H9 2.9587 no . 1_565
N10 H10 3.2006 no . 1_565
N10 H15 3.5917 no . .
N10 H18 3.3111 no . 1_465
N24 H1 2.9216 no . 2_655
N24 H2 2.9075 no . 1_545
N24 H3 3.5266 no . .
N24 H4 2.7257 no . 2_655
N24 H6 3.3610 no . 1_655
N24 H8 3.0335 no . .
N24 H11 3.3700 no . .
C4 H1 3.5574 no . 1_455
C5 H4 3.4240 no . 2_665
C7 H1 3.5359 no . 2_655
C7 H6 3.4637 no . 1_655
C7 H7 3.4659 no . 1_655
C7 H8 3.1704 no . .
C8 H2 3.3733 no . 2_665
C9 H5 3.2826 no . 2_665
C9 H7 3.3195 no . 1_655
C9 H8 3.5115 no . .
C12 H18 3.4651 no . 2_655
C12 H19 3.4517 no . 2_655
C14 H11 3.2860 no . 1_455
C14 H13 3.4736 no . 1_455
C15 H18 3.5981 no . 1_455
C16 H5 3.2267 no . 2_655
C16 H7 3.5611 no . 1_655
C17 H14 3.3273 no . 1_655
C17 H14 3.4651 no . 2_654
C18 H12 3.4113 no . 2_654
C18 H13 3.3163 no . 1_455
C18 H18 3.5210 no . 1_455
C18 H19 3.4898 no . 1_465
C19 H16 3.4896 no . 2_654
C19 H21 3.5477 no . 1_455
C20 H5 3.1767 no . 2_655
C20 H14 3.4302 no . 1_655
C20 H15 3.4058 no . 1_645
C20 H20 3.5028 no . 2_744
C21 H14 3.5519 no . 1_655
C21 H16 3.5735 no . 1_655
C21 H19 3.5618 no . 2_744
C21 H22 3.1391 no . 2_844
H1 S1 3.4746 no . .
H1 S1 3.3443 no . 2_655
H1 N24 2.9216 no . 2_655
H1 C4 3.5574 no . 1_655
H1 C7 3.5359 no . 2_655
H1 H1 3.4060 no . 2_655
H2 N24 2.9075 no . 1_565
H2 C8 3.3733 no . 2_665
H2 H3 3.3006 no . 1_565
H2 H4 3.2297 no . 2_665
H3 S1 3.3243 no . 2_555
H3 N24 3.5266 no . .
H3 H2 3.3006 no . 1_545
H4 N24 2.7257 no . 2_655
H4 C5 3.4240 no . 2_665
H4 H2 3.2297 no . 2_665
H4 H6 3.1878 no . 2_555
H4 H11 3.0919 no . 2_655
H4 H18 3.5801 no . 2_655
H5 N10 3.3266 no . 2_665
H5 C9 3.2826 no . 2_665
H5 C16 3.2267 no . 2_655
H5 C20 3.1767 no . 2_655
H5 H10 2.7506 no . 2_655
H5 H11 2.9767 no . 2_655
H5 H18 2.8684 no . 2_655
H5 H19 2.6579 no . 2_655
H6 N24 3.3610 no . 1_455
H6 C7 3.4637 no . 1_455
H6 H4 3.1878 no . 2_555
H6 H11 2.7944 no . 1_455
H6 H13 3.4157 no . 1_455
H6 H18 3.0613 no . 1_455
H7 N10 3.4783 no . 1_455
H7 C7 3.4659 no . 1_455
H7 C9 3.3195 no . 1_455
H7 C16 3.5611 no . 1_455
H7 H11 2.9384 no . 1_455
H7 H13 3.1541 no . 1_455
H7 H17 3.1175 no . 1_455
H7 H20 3.5573 no . 2_654
H8 N24 3.0335 no . .
H8 C7 3.1704 no . .
H8 C9 3.5115 no . .
H9 N10 2.9587 no . 1_545
H9 H18 2.8843 no . 1_455
H9 H21 3.4211 no . 1_455
H10 N10 3.2006 no . 1_545
H10 H5 2.7506 no . 2_655
H10 H20 3.2747 no . 2_744
H11 N24 3.3700 no . .
H11 C14 3.2860 no . 1_655
H11 H4 3.0919 no . 2_655
H11 H5 2.9767 no . 2_655
H11 H6 2.7944 no . 1_655
H11 H7 2.9384 no . 1_655
H12 C18 3.4113 no . 2_654
H12 H13 3.5362 no . 2_754
H12 H14 2.7342 no . 2_654
H12 H15 3.2077 no . 2_654
H12 H16 3.3773 no . 2_654
H12 H19 3.2109 no . 2_744
H12 H20 3.1310 no . 2_744
H12 H21 3.5593 no . 2_754
H12 H22 3.4615 no . 2_744
H13 C14 3.4736 no . 1_655
H13 C18 3.3163 no . 1_655
H13 H6 3.4157 no . 1_655
H13 H7 3.1541 no . 1_655
H13 H12 3.5362 no . 2_754
H13 H13 2.9324 no . 2_754
H13 H14 2.5173 no . 1_655
H13 H14 3.3254 no . 2_654
H13 H20 3.5544 no . 2_754
H13 H21 2.9760 no . 2_754
H14 C17 3.3273 no . 1_455
H14 C17 3.4651 no . 2_654
H14 C20 3.4302 no . 1_455
H14 C21 3.5519 no . 1_455
H14 H12 2.7342 no . 2_654
H14 H13 2.5173 no . 1_455
H14 H13 3.3254 no . 2_654
H14 H18 3.0315 no . 1_455
H14 H20 3.4765 no . 2_654
H14 H21 2.8456 no . 1_455
H15 N10 3.5917 no . .
H15 C20 3.4058 no . 1_465
H15 H12 3.2077 no . 2_654
H15 H18 3.4446 no . 1_465
H15 H19 2.6904 no . 1_465
H15 H22 3.4344 no . 1_465
H16 C19 3.4896 no . 2_654
H16 C21 3.5735 no . 1_455
H16 H12 3.3773 no . 2_654
H16 H16 2.6951 no . 2_654
H16 H17 3.4487 no . 2_654
H16 H21 2.7568 no . 1_455
H16 H21 3.5216 no . 2_754
H17 H7 3.1175 no . 1_655
H17 H16 3.4487 no . 2_654
H17 H20 3.4977 no . 2_754
H17 H21 2.9424 no . 2_754
H18 N10 3.3111 no . 1_645
H18 C12 3.4651 no . 2_655
H18 C15 3.5981 no . 1_655
H18 C18 3.5210 no . 1_655
H18 H4 3.5801 no . 2_655
H18 H5 2.8684 no . 2_655
H18 H6 3.0613 no . 1_655
H18 H9 2.8843 no . 1_655
H18 H14 3.0315 no . 1_655
H18 H15 3.4446 no . 1_645
H19 C12 3.4517 no . 2_655
H19 C18 3.4898 no . 1_645
H19 C21 3.5618 no . 2_744
H19 H5 2.6579 no . 2_655
H19 H12 3.2109 no . 2_744
H19 H15 2.6904 no . 1_645
H19 H19 3.4663 no . 2_744
H19 H20 2.7187 no . 2_744
H20 C20 3.5028 no . 2_744
H20 H7 3.5573 no . 2_654
H20 H10 3.2747 no . 2_744
H20 H12 3.1310 no . 2_744
H20 H13 3.5544 no . 2_754
H20 H14 3.4765 no . 2_654
H20 H17 3.4977 no . 2_754
H20 H19 2.7187 no . 2_744
H20 H22 3.2196 no . 2_844
H21 C19 3.5477 no . 1_655
H21 H9 3.4211 no . 1_655
H21 H12 3.5593 no . 2_754
H21 H13 2.9760 no . 2_754
H21 H14 2.8456 no . 1_655
H21 H16 2.7568 no . 1_655
H21 H16 3.5216 no . 2_754
H21 H17 2.9424 no . 2_754
H21 H22 3.2526 no . 2_844
H22 C21 3.1391 no . 2_844
H22 H12 3.4615 no . 2_744
H22 H15 3.4344 no . 1_645
H22 H20 3.2196 no . 2_844
H22 H21 3.2526 no . 2_844
H22 H22 2.4844 no . 2_844

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

#==============================================================================
# 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        
'2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophenes 7,7,8,8-tetracyanoquinodimethane'
_chemical_name_common            C8BTBT-TCNQ
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_C12BTBT_F2TCNQ
_database_code_depnum_ccdc_archive 'CCDC 1031370'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C50 H58 F2 N4 S2'
_chemical_formula_moiety         'C50 H58 F2 N4 S2'
_chemical_formula_weight         817.15
_chemical_melting_point          ?

#==============================================================================
# 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                   7.1561(17)
_cell_length_b                   7.8468(17)
_cell_length_c                   21.207(7)
_cell_angle_alpha                82.91(2)
_cell_angle_beta                 87.73(2)
_cell_angle_gamma                72.833(19)
_cell_volume                     1129.1(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3170
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             436.00
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_T_max  0.968

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

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            11260
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_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), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             4976
_reflns_number_gt                2336
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.1043
_refine_ls_wR_factor_ref         0.1548
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4976
_refine_ls_number_parameters     299
_refine_ls_goodness_of_fit_ref   1.752
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.059
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.020
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(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)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
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 0.40629(18) 0.27908(18) 0.00188(7) 0.0458(5) Uani 1.0 2 d . . .
F23 F 0.1775(6) -0.1555(5) -0.1015(2) 0.0808(14) Uani 1.0 2 d . . .
F31 F 0.124(3) -0.352(3) 0.0007(8) 0.430(13) Uani 1.0 2 d . . .
N14 N 0.2029(9) 0.1152(10) -0.2157(3) 0.084(3) Uani 1.0 2 d . . .
N30 N -0.0487(8) 0.5636(8) -0.1140(3) 0.072(2) Uani 1.0 2 d . . .
C2 C 0.0604(7) -0.1826(7) 0.0006(3) 0.0408(15) Uani 1.0 2 d . . .
C3 C 0.4550(7) 0.0482(7) 0.0239(3) 0.0386(15) Uani 1.0 2 d . . .
C4 C 0.0572(7) 0.2195(8) -0.1101(3) 0.0424(16) Uani 1.0 2 d . . .
C5 C 0.5088(7) 0.2402(7) -0.0724(3) 0.0410(15) Uani 1.0 2 d . . .
C6 C 0.3361(8) -0.0055(8) 0.1381(3) 0.0476(17) Uani 1.0 2 d . . .
C7 C -0.0003(8) 0.4097(9) -0.1115(3) 0.0470(17) Uani 1.0 2 d . . .
C8 C 0.1409(8) 0.1566(9) -0.1677(3) 0.0513(18) Uani 1.0 2 d . . .
C9 C 0.5268(7) 0.3737(8) -0.1218(3) 0.0475(17) Uani 1.0 2 d . . .
C10 C 0.6134(7) 0.3211(8) -0.1780(3) 0.0469(17) Uani 1.0 2 d . . .
C11 C 0.6358(8) 0.4564(9) -0.2337(3) 0.0589(19) Uani 1.0 2 d . . .
C12 C 0.3194(8) -0.1374(9) 0.1863(3) 0.0508(18) Uani 1.0 2 d . . .
C13 C 0.2808(8) 0.6130(9) -0.2663(3) 0.059(2) Uani 1.0 2 d . . .
C15 C 0.1278(8) 0.6469(9) -0.3173(4) 0.063(2) Uani 1.0 2 d . . .
C16 C -0.2115(8) 0.8202(9) -0.3586(4) 0.064(2) Uani 1.0 2 d . . .
C17 C 0.4770(8) 0.4933(9) -0.2843(3) 0.061(2) Uani 1.0 2 d . . .
C18 C -0.4007(8) 0.9625(9) -0.3483(4) 0.064(2) Uani 1.0 2 d . . .
C19 C -0.5503(9) 0.9933(10) -0.4000(4) 0.069(3) Uani 1.0 2 d . . .
C20 C -0.0614(8) 0.7856(9) -0.3059(4) 0.063(2) Uani 1.0 2 d . . .
C21 C -0.7376(9) 1.1399(10) -0.3895(4) 0.075(3) Uani 1.0 2 d . . .
C22 C -0.8917(9) 1.1729(10) -0.4382(4) 0.072(3) Uani 1.0 2 d . . .
C24 C -1.0751(10) 1.3144(12) -0.4259(5) 0.097(3) Uani 1.0 2 d . . .
C26 C -1.2371(11) 1.3485(14) -0.4735(5) 0.122(4) Uani 1.0 2 d . . .
C27 C 0.0312(6) 0.1110(7) -0.0564(3) 0.0361(14) Uani 1.0 2 d . . .
C28 C 0.0888(7) -0.0805(7) -0.0517(3) 0.0375(15) Uani 1.0 2 d . . .
C29 C 0.4233(6) -0.0577(7) 0.0809(3) 0.0357(14) Uani 1.0 2 d . . .
H1 H 0.2899 0.1155 0.1438 0.0572 Uiso 1.0 2 calc R . .
H2 H 0.4794 0.4948 -0.1163 0.0566 Uiso 1.0 2 calc R . .
H3 H 0.2632 -0.1049 0.2250 0.0610 Uiso 1.0 2 calc R . .
H4 H 0.6270 0.5679 -0.2168 0.0685 Uiso 1.0 2 calc R . .
H5 H 0.7643 0.4105 -0.2522 0.0685 Uiso 1.0 2 calc R . .
H6 H 0.2971 0.7272 -0.2588 0.0699 Uiso 1.0 2 calc R . .
H7 H 0.2364 0.5572 -0.2276 0.0698 Uiso 1.0 2 calc R . .
H8 H 0.1816 0.6856 -0.3574 0.0734 Uiso 1.0 2 calc R . .
H9 H 0.0985 0.5351 -0.3205 0.0734 Uiso 1.0 2 calc R . .
H10 H -0.2424 0.7093 -0.3619 0.0745 Uiso 1.0 2 calc R . .
H11 H -0.1552 0.8576 -0.3983 0.0745 Uiso 1.0 2 calc R . .
H12 H 0.5156 0.5499 -0.3239 0.0710 Uiso 1.0 2 calc R . .
H13 H 0.4569 0.3802 -0.2913 0.0709 Uiso 1.0 2 calc R . .
H14 H -0.4587 0.9279 -0.3085 0.0760 Uiso 1.0 2 calc R . .
H15 H -0.3733 1.0756 -0.3463 0.0758 Uiso 1.0 2 calc R . .
H16 H -0.4915 1.0249 -0.4400 0.0819 Uiso 1.0 2 calc R . .
H17 H -0.5809 0.8813 -0.4013 0.0820 Uiso 1.0 2 calc R . .
H18 H -0.1155 0.7455 -0.2662 0.0740 Uiso 1.0 2 calc R . .
H19 H -0.0310 0.8964 -0.3020 0.0739 Uiso 1.0 2 calc R . .
H20 H -0.7942 1.1089 -0.3489 0.0863 Uiso 1.0 2 calc R . .
H21 H -0.7066 1.2520 -0.3888 0.0862 Uiso 1.0 2 calc R . .
H22 H -0.8381 1.2084 -0.4787 0.0825 Uiso 1.0 2 calc R . .
H23 H -0.9213 1.0606 -0.4399 0.0826 Uiso 1.0 2 calc R . .
H24 H -1.1220 1.2779 -0.3844 0.1125 Uiso 1.0 2 calc R . .
H25 H -1.0413 1.4250 -0.4247 0.1125 Uiso 1.0 2 calc R . .
H26 H -1.2716 1.2397 -0.4748 0.1413 Uiso 1.0 2 calc R . .
H27 H -1.3498 1.4410 -0.4618 0.1413 Uiso 1.0 2 calc R . .
H28 H -1.1918 1.3852 -0.5147 0.1413 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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 1.747(5) yes . .
S1 C5 1.735(6) yes . .
F23 C28 1.321(7) yes . .
F31 C2 1.27(3) yes . .
N14 C8 1.140(10) yes . .
N30 C7 1.149(9) yes . .
C2 C27 1.426(8) yes . 2_555
C2 C28 1.330(8) yes . .
C3 C3 1.367(8) yes . 2_655
C3 C29 1.430(8) yes . .
C4 C7 1.423(9) yes . .
C4 C8 1.418(9) yes . .
C4 C27 1.376(8) yes . .
C5 C9 1.417(8) yes . .
C5 C29 1.402(8) yes . 2_655
C6 C12 1.390(9) yes . .
C6 C29 1.393(8) yes . .
C9 C10 1.374(9) yes . .
C10 C11 1.524(9) yes . .
C10 C12 1.410(9) yes . 2_655
C11 C17 1.534(9) yes . .
C13 C15 1.514(9) yes . .
C13 C17 1.506(8) yes . .
C15 C20 1.498(8) yes . .
C16 C18 1.507(8) yes . .
C16 C20 1.524(9) yes . .
C18 C19 1.510(10) yes . .
C19 C21 1.516(9) yes . .
C21 C22 1.486(10) yes . .
C22 C24 1.486(9) yes . .
C24 C26 1.510(13) yes . .
C27 C28 1.428(8) yes . .
C6 H1 0.930 no . .
C9 H2 0.930 no . .
C11 H4 0.970 no . .
C11 H5 0.970 no . .
C12 H3 0.930 no . .
C13 H6 0.970 no . .
C13 H7 0.970 no . .
C15 H8 0.970 no . .
C15 H9 0.970 no . .
C16 H10 0.970 no . .
C16 H11 0.970 no . .
C17 H12 0.970 no . .
C17 H13 0.970 no . .
C18 H14 0.970 no . .
C18 H15 0.970 no . .
C19 H16 0.970 no . .
C19 H17 0.970 no . .
C20 H18 0.970 no . .
C20 H19 0.970 no . .
C21 H20 0.970 no . .
C21 H21 0.970 no . .
C22 H22 0.970 no . .
C22 H23 0.970 no . .
C24 H24 0.970 no . .
C24 H25 0.970 no . .
C26 H26 0.960 no . .
C26 H27 0.960 no . .
C26 H28 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C3 S1 C5 90.5(3) yes . . .
F31 C2 C27 119.1(9) yes . . 2_555
F31 C2 C28 117.7(10) yes . . .
C27 C2 C28 123.1(5) yes 2_555 . .
S1 C3 C3 111.6(4) yes . . 2_655
S1 C3 C29 133.6(4) yes . . .
C3 C3 C29 114.8(5) yes 2_655 . .
C7 C4 C8 114.2(5) yes . . .
C7 C4 C27 121.1(5) yes . . .
C8 C4 C27 124.7(6) yes . . .
S1 C5 C9 125.7(5) yes . . .
S1 C5 C29 113.6(4) yes . . 2_655
C9 C5 C29 120.7(5) yes . . 2_655
C12 C6 C29 118.8(6) yes . . .
N30 C7 C4 178.4(7) yes . . .
N14 C8 C4 176.2(7) yes . . .
C5 C9 C10 118.8(6) yes . . .
C9 C10 C11 122.1(6) yes . . .
C9 C10 C12 120.3(6) yes . . 2_655
C11 C10 C12 117.7(5) yes . . 2_655
C10 C11 C17 113.0(6) yes . . .
C6 C12 C10 121.3(6) yes . . 2_655
C15 C13 C17 113.0(6) yes . . .
C13 C15 C20 115.1(6) yes . . .
C18 C16 C20 114.6(6) yes . . .
C11 C17 C13 114.4(6) yes . . .
C16 C18 C19 114.3(6) yes . . .
C18 C19 C21 113.4(6) yes . . .
C15 C20 C16 114.1(6) yes . . .
C19 C21 C22 115.6(7) yes . . .
C21 C22 C24 114.4(7) yes . . .
C22 C24 C26 115.9(8) yes . . .
C2 C27 C4 122.1(5) yes 2_555 . .
C2 C27 C28 114.1(5) yes 2_555 . .
C4 C27 C28 123.8(5) yes . . .
F23 C28 C2 120.1(5) yes . . .
F23 C28 C27 117.1(5) yes . . .
C2 C28 C27 122.7(5) yes . . .
C3 C29 C5 109.5(5) yes . . 2_655
C3 C29 C6 130.3(5) yes . . .
C5 C29 C6 120.2(5) yes 2_655 . .
C12 C6 H1 120.830 no . . .
C29 C6 H1 120.369 no . . .
C5 C9 H2 120.439 no . . .
C10 C9 H2 120.752 no . . .
C10 C11 H4 107.386 no . . .
C10 C11 H5 107.958 no . . .
C17 C11 H4 108.616 no . . .
C17 C11 H5 110.287 no . . .
H4 C11 H5 109.464 no . . .
C6 C12 H3 119.922 no . . .
C10 C12 H3 118.788 no 2_655 . .
C15 C13 H6 108.617 no . . .
C15 C13 H7 109.000 no . . .
C17 C13 H6 108.051 no . . .
C17 C13 H7 108.603 no . . .
H6 C13 H7 109.494 no . . .
C13 C15 H8 108.300 no . . .
C13 C15 H9 108.339 no . . .
C20 C15 H8 107.988 no . . .
C20 C15 H9 107.549 no . . .
H8 C15 H9 109.496 no . . .
C18 C16 H10 107.687 no . . .
C18 C16 H11 107.765 no . . .
C20 C16 H10 108.448 no . . .
C20 C16 H11 108.785 no . . .
H10 C16 H11 109.486 no . . .
C11 C17 H12 110.832 no . . .
C11 C17 H13 108.649 no . . .
C13 C17 H12 106.913 no . . .
C13 C17 H13 106.426 no . . .
H12 C17 H13 109.424 no . . .
C16 C18 H14 108.963 no . . .
C16 C18 H15 108.916 no . . .
C19 C18 H14 107.744 no . . .
C19 C18 H15 107.395 no . . .
H14 C18 H15 109.484 no . . .
C18 C19 H16 107.924 no . . .
C18 C19 H17 107.632 no . . .
C21 C19 H16 109.348 no . . .
C21 C19 H17 109.003 no . . .
H16 C19 H17 109.474 no . . .
C15 C20 H18 107.693 no . . .
C15 C20 H19 107.217 no . . .
C16 C20 H18 109.295 no . . .
C16 C20 H19 108.933 no . . .
H18 C20 H19 109.475 no . . .
C19 C21 H20 109.016 no . . .
C19 C21 H21 108.710 no . . .
C22 C21 H20 106.870 no . . .
C22 C21 H21 107.013 no . . .
H20 C21 H21 109.462 no . . .
C21 C22 H22 107.534 no . . .
C21 C22 H23 107.582 no . . .
C24 C22 H22 108.647 no . . .
C24 C22 H23 109.122 no . . .
H22 C22 H23 109.482 no . . .
C22 C24 H24 106.761 no . . .
C22 C24 H25 107.297 no . . .
C26 C24 H24 108.603 no . . .
C26 C24 H25 108.651 no . . .
H24 C24 H25 109.490 no . . .
C24 C26 H26 109.099 no . . .
C24 C26 H27 110.353 no . . .
C24 C26 H28 109.043 no . . .
H26 C26 H27 109.442 no . . .
H26 C26 H28 109.450 no . . .
H27 C26 H28 109.437 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 C5 C9 -179.4(4) no . . . .
C3 S1 C5 C29 0.6(4) no . . . 2_655
C5 S1 C3 C3 0.2(4) no . . . 2_655
C5 S1 C3 C29 179.0(5) no . . . .
F31 C2 C27 C4 -1.8(14) no . . 2_555 2_555
F31 C2 C27 C28 177.2(13) no . . 2_555 2_555
F31 C2 C28 F23 1.3(14) no . . . .
F31 C2 C28 C27 -177.2(12) no . . . .
C27 C2 C28 F23 178.9(5) no 2_555 . . .
C27 C2 C28 C27 0.4(8) no 2_555 . . .
C28 C2 C27 C4 -179.4(5) no . . 2_555 2_555
C28 C2 C27 C28 -0.4(8) no . . 2_555 2_555
S1 C3 C3 S1 -180(348792) no . . 2_655 2_655
S1 C3 C3 C29 -0.9(6) no . . 2_655 2_655
S1 C3 C29 C5 179.8(4) no . . . 2_655
S1 C3 C29 C6 1.6(9) no . . . .
C3 C3 C29 C5 -1.4(6) no 2_655 . . 2_655
C3 C3 C29 C6 -179.6(5) no 2_655 . . .
C29 C3 C3 S1 0.9(6) no . . 2_655 2_655
C29 C3 C3 C29 180(471311) no . . 2_655 2_655
C7 C4 C27 C2 2.3(8) no . . . 2_555
C7 C4 C27 C28 -178.9(5) no . . . .
C8 C4 C27 C2 -177.8(5) no . . . 2_555
C8 C4 C27 C28 1.1(8) no . . . .
S1 C5 C9 C10 179.4(4) no . . . .
S1 C5 C29 C3 -1.2(5) no . . 2_655 2_655
S1 C5 C29 C6 -179.6(3) no . . 2_655 2_655
C9 C5 C29 C3 178.8(5) no . . 2_655 2_655
C9 C5 C29 C6 0.4(7) no . . 2_655 2_655
C29 C5 C9 C10 -0.5(8) no 2_655 . . .
C12 C6 C29 C3 178.5(5) no . . . .
C12 C6 C29 C5 0.5(8) no . . . 2_655
C29 C6 C12 C10 -0.7(8) no . . . 2_655
C5 C9 C10 C11 179.2(5) no . . . .
C5 C9 C10 C12 0.8(8) no . . . 2_655
C9 C10 C11 C17 -98.7(7) no . . . .
C9 C10 C12 C6 -0.9(8) no . . 2_655 2_655
C11 C10 C12 C6 -179.3(5) no . . 2_655 2_655
C12 C10 C11 C17 79.7(6) no 2_655 . . .
C10 C11 C17 C13 76.0(7) no . . . .
C15 C13 C17 C11 179.9(5) no . . . .
C17 C13 C15 C20 -171.6(5) no . . . .
C13 C15 C20 C16 178.8(5) no . . . .
C18 C16 C20 C15 -178.7(5) no . . . .
C20 C16 C18 C19 -178.8(5) no . . . .
C16 C18 C19 C21 -178.6(5) no . . . .
C18 C19 C21 C22 -178.6(6) no . . . .
C19 C21 C22 C24 178.7(6) no . . . .
C21 C22 C24 C26 -178.5(6) no . . . .
C2 C27 C28 F23 -178.9(4) no 2_555 . . .
C2 C27 C28 C2 -0.4(7) no 2_555 . . .
C4 C27 C28 F23 2.2(8) no . . . .
C4 C27 C28 C2 -179.3(5) 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 C6 3.541(6) no . .
F23 F31 2.58(2) no . .
F23 N14 3.054(8) no . .
F23 C4 2.796(7) no . .
F23 C8 2.615(8) no . .
F31 N30 2.88(2) no . 2_555
F31 C4 2.776(19) no . 2_555
F31 C7 2.514(19) no . 2_555
F31 C27 3.56(3) no . .
F31 C28 3.57(3) no . 2_555
N14 C7 3.370(9) no . .
N14 C27 3.547(9) no . .
N30 C8 3.399(9) no . .
N30 C27 3.495(8) no . .
C2 C2 2.736(8) no . 2_555
C2 C7 2.869(9) no . 2_555
C5 C12 2.767(8) no . 2_655
C6 C9 2.824(8) no . 2_655
C8 C28 2.976(9) no . .
C9 C17 3.463(9) no . .
C10 C13 3.240(8) no . .
C10 C29 2.794(8) no . 2_655
C12 C17 3.263(8) no . 2_655
C27 C27 2.882(7) no . 2_555
C28 C28 2.743(8) no . 2_555
S1 F23 3.544(5) no . 2_655
S1 F31 3.00(2) no . 1_565
S1 F31 3.57(3) no . 2_655
S1 N30 3.479(6) no . 2_565
F23 S1 3.544(5) no . 2_655
F23 N30 3.136(9) no . 1_545
F23 C3 3.510(7) no . 2_655
F23 C6 3.599(7) no . 2_555
F31 S1 3.00(2) no . 1_545
F31 S1 3.57(3) no . 2_655
F31 F31 3.32(4) no . 2_545
F31 N30 3.00(3) no . 1_545
F31 C5 3.46(3) no . 2_655
F31 C7 3.49(3) no . 1_545
N14 C6 3.568(9) no . 2_655
N14 C12 3.557(9) no . 2_655
N30 S1 3.479(6) no . 2_565
N30 F23 3.136(9) no . 1_565
N30 F31 3.00(3) no . 1_565
N30 C2 3.569(10) no . 1_565
N30 C6 3.457(8) no . 2_565
C2 N30 3.569(10) no . 1_545
C2 C3 3.564(7) no . 2_555
C2 C5 3.378(8) no . 2_655
C2 C29 3.588(8) no . .
C3 F23 3.510(7) no . 2_655
C3 C2 3.564(7) no . 2_555
C3 C27 3.415(7) no . .
C3 C27 3.582(7) no . 2_655
C3 C28 3.571(8) no . .
C3 C28 3.427(8) no . 2_655
C4 C5 3.414(8) no . .
C4 C10 3.373(7) no . 1_455
C4 C12 3.453(9) no . 2_555
C5 F31 3.46(3) no . 2_655
C5 C2 3.378(8) no . 2_655
C5 C4 3.414(8) no . .
C5 C7 3.583(7) no . .
C5 C27 3.591(7) no . 1_655
C6 F23 3.599(7) no . 2_555
C6 N14 3.568(9) no . 2_655
C6 N30 3.457(8) no . 2_565
C6 C27 3.549(9) no . 2_555
C6 C28 3.462(8) no . 2_555
C7 F31 3.49(3) no . 1_565
C7 C5 3.583(7) no . .
C7 C9 3.495(8) no . 1_455
C7 C10 3.435(9) no . 1_455
C8 C12 3.383(9) no . 2_555
C8 C29 3.519(8) no . 2_655
C9 C7 3.495(8) no . 1_655
C10 C4 3.373(7) no . 1_655
C10 C7 3.435(9) no . 1_655
C12 N14 3.557(9) no . 2_655
C12 C4 3.453(9) no . 2_555
C12 C8 3.383(9) no . 2_555
C27 C3 3.415(7) no . .
C27 C3 3.582(7) no . 2_655
C27 C5 3.591(7) no . 1_455
C27 C6 3.549(9) no . 2_555
C27 C29 3.466(7) no . 2_555
C28 C3 3.571(8) no . .
C28 C3 3.427(8) no . 2_655
C28 C6 3.462(8) no . 2_555
C28 C29 3.558(7) no . 2_555
C29 C2 3.588(8) no . .
C29 C8 3.519(8) no . 2_655
C29 C27 3.466(7) no . 2_555
C29 C28 3.558(7) no . 2_555
S1 H1 3.2975 no . .
S1 H2 2.9642 no . .
C3 H1 2.8032 no . .
C5 H1 3.2633 no . 2_655
C9 H3 3.2420 no . 2_655
C9 H4 2.5825 no . .
C9 H5 3.2164 no . .
C9 H7 3.0379 no . .
C10 H1 3.2816 no . 2_655
C10 H6 3.5942 no . .
C10 H7 2.9341 no . .
C10 H12 3.3688 no . .
C10 H13 2.6222 no . .
C11 H2 2.7036 no . .
C11 H3 2.6210 no . 2_655
C11 H6 2.7309 no . .
C11 H7 2.7337 no . .
C12 H2 3.2591 no . 2_655
C12 H4 3.2698 no . 2_655
C12 H5 2.6183 no . 2_655
C12 H13 2.9296 no . 2_655
C13 H2 3.4435 no . .
C13 H4 2.6392 no . .
C13 H5 3.3628 no . .
C13 H18 2.7170 no . .
C13 H19 2.6991 no . .
C15 H10 2.7324 no . .
C15 H11 2.7170 no . .
C15 H12 2.6555 no . .
C15 H13 2.6722 no . .
C16 H8 2.6973 no . .
C16 H9 2.7103 no . .
C16 H16 2.6954 no . .
C16 H17 2.7148 no . .
C17 H2 3.5657 no . .
C17 H3 3.1967 no . 2_655
C17 H8 2.6355 no . .
C17 H9 2.7589 no . .
C18 H18 2.7559 no . .
C18 H19 2.7392 no . .
C18 H20 2.7089 no . .
C18 H21 2.7242 no . .
C19 H10 2.6964 no . .
C19 H11 2.7108 no . .
C19 H22 2.7214 no . .
C19 H23 2.6994 no . .
C20 H6 2.6803 no . .
C20 H7 2.7941 no . .
C20 H14 2.7311 no . .
C20 H15 2.7505 no . .
C21 H14 2.7030 no . .
C21 H15 2.6809 no . .
C21 H24 2.6457 no . .
C21 H25 2.6708 no . .
C22 H16 2.7555 no . .
C22 H17 2.7364 no . .
C22 H26 2.7373 no . .
C22 H27 3.3494 no . .
C22 H28 2.7413 no . .
C24 H20 2.6454 no . .
C24 H21 2.6678 no . .
C26 H22 2.7429 no . .
C26 H23 2.7265 no . .
C29 H2 3.2869 no . 2_655
C29 H3 3.2379 no . .
H1 H3 2.3307 no . .
H2 H4 2.4225 no . .
H2 H5 3.4809 no . .
H2 H6 3.4227 no . .
H2 H7 2.8932 no . .
H3 H4 3.5077 no . 2_655
H3 H5 2.4591 no . 2_655
H3 H13 2.7515 no . 2_655
H4 H6 2.4662 no . .
H4 H7 2.8405 no . .
H4 H12 2.4711 no . .
H4 H13 2.8166 no . .
H5 H6 3.5246 no . .
H5 H12 2.3089 no . .
H5 H13 2.4666 no . .
H6 H8 2.3708 no . .
H6 H9 2.8107 no . .
H6 H12 2.3039 no . .
H6 H13 2.7860 no . .
H6 H18 2.9229 no . .
H6 H19 2.4785 no . .
H7 H8 2.8132 no . .
H7 H9 2.2859 no . .
H7 H12 2.7948 no . .
H7 H13 2.2909 no . .
H7 H18 2.6199 no . .
H7 H19 3.0716 no . .
H8 H10 2.9893 no . .
H8 H11 2.5182 no . .
H8 H12 2.4075 no . .
H8 H13 2.8621 no . .
H8 H18 2.7909 no . .
H8 H19 2.2982 no . .
H9 H10 2.5485 no . .
H9 H11 2.9864 no . .
H9 H12 3.0188 no . .
H9 H13 2.5572 no . .
H9 H18 2.2879 no . .
H9 H19 2.7830 no . .
H10 H14 2.3227 no . .
H10 H15 2.8055 no . .
H10 H16 2.9448 no . .
H10 H17 2.5178 no . .
H10 H18 2.3373 no . .
H10 H19 2.8250 no . .
H11 H14 2.8067 no . .
H11 H15 2.3098 no . .
H11 H16 2.5125 no . .
H11 H17 2.9991 no . .
H11 H18 2.8309 no . .
H11 H19 2.3481 no . .
H14 H16 2.7995 no . .
H14 H17 2.2966 no . .
H14 H18 2.5823 no . .
H14 H19 3.0047 no . .
H14 H20 2.5232 no . .
H14 H21 3.0039 no . .
H15 H16 2.3132 no . .
H15 H17 2.7938 no . .
H15 H18 3.0561 no . .
H15 H19 2.5852 no . .
H15 H20 2.9476 no . .
H15 H21 2.5161 no . .
H16 H20 2.8277 no . .
H16 H21 2.3336 no . .
H16 H22 2.5810 no . .
H16 H23 3.0051 no . .
H17 H20 2.3448 no . .
H17 H21 2.8221 no . .
H17 H22 3.0139 no . .
H17 H23 2.5370 no . .
H20 H22 2.7702 no . .
H20 H23 2.2837 no . .
H20 H24 2.4255 no . .
H20 H25 2.9178 no . .
H21 H22 2.2644 no . .
H21 H23 2.7720 no . .
H21 H24 2.9182 no . .
H21 H25 2.4760 no . .
H22 H24 2.7787 no . .
H22 H25 2.2808 no . .
H22 H26 3.0375 no . .
H22 H28 2.5943 no . .
H23 H24 2.2964 no . .
H23 H25 2.7877 no . .
H23 H26 2.5721 no . .
H23 H27 3.5905 no . .
H23 H28 3.0140 no . .
H24 H26 2.3251 no . .
H24 H27 2.3353 no . .
H24 H28 2.8080 no . .
H25 H26 2.8092 no . .
H25 H27 2.3358 no . .
H25 H28 2.3248 no . .
S1 H2 3.4322 no . 2_665
F23 H1 3.4118 no . 2_555
F23 H2 2.9924 no . 1_545
F23 H6 3.5746 no . 1_545
F31 H2 3.5345 no . 1_545
N14 H3 3.3740 no . 2_555
N14 H5 3.3580 no . 1_455
N14 H6 3.1600 no . 1_545
N14 H7 3.5244 no . .
N14 H13 3.3736 no . .
N14 H14 3.1830 no . 1_645
N14 H19 3.4369 no . 1_545
N14 H20 2.8323 no . 1_645
N30 H1 2.6166 no . 2_565
N30 H2 3.5771 no . 1_455
N30 H4 3.2364 no . 1_455
N30 H7 3.0892 no . .
N30 H18 3.3559 no . .
C7 H2 3.5868 no . 1_455
C7 H4 3.3872 no . 1_455
C7 H5 3.4832 no . 1_455
C7 H7 3.2236 no . .
C8 H3 3.3318 no . 2_555
C8 H5 3.2831 no . 1_455
C8 H7 3.4889 no . .
C11 H10 3.4042 no . 1_655
C11 H18 3.2697 no . 1_655
C12 H14 3.5534 no . 2_565
C12 H15 3.5365 no . 2_565
C12 H18 3.5904 no . 2_565
C12 H19 3.5055 no . 2_565
C13 H14 3.5247 no . 1_655
C15 H17 3.4731 no . 1_655
C15 H21 3.4865 no . 1_645
C15 H25 3.4818 no . 1_645
C16 H12 3.2862 no . 1_455
C16 H22 3.4835 no . 2_474
C16 H23 3.4748 no . 1_655
C16 H25 3.4321 no . 1_645
C17 H10 3.2659 no . 1_655
C17 H14 3.5466 no . 1_655
C17 H15 3.5349 no . 1_645
C18 H3 3.2592 no . 2_565
C18 H6 3.5849 no . 1_455
C18 H12 3.4376 no . 1_455
C18 H13 3.4852 no . 1_465
C18 H26 3.5114 no . 1_655
C19 H8 3.5192 no . 1_455
C19 H12 3.5546 no . 1_455
C19 H16 3.4126 no . 2_474
C19 H26 3.3911 no . 1_655
C20 H3 3.1679 no . 2_565
C20 H4 3.5473 no . 1_455
C20 H5 3.5704 no . 1_455
C21 H9 3.4597 no . 1_465
C21 H13 3.5457 no . 1_465
C21 H19 3.5617 no . 1_455
C22 H11 3.5360 no . 1_455
C22 H11 3.5011 no . 2_474
C24 H9 3.4615 no . 1_465
C24 H10 3.4053 no . 1_465
C24 H15 3.4944 no . 1_455
C24 H28 3.5385 no . 2_384
C26 H15 3.5238 no . 1_455
C26 H16 3.5279 no . 1_455
C26 H25 3.5477 no . 2_384
C26 H27 3.1983 no . 2_284
C28 H1 3.4966 no . 2_555
H1 F23 3.4118 no . 2_555
H1 N30 2.6166 no . 2_565
H1 C28 3.4966 no . 2_555
H1 H4 3.2893 no . 2_665
H1 H18 3.0207 no . 2_565
H2 S1 3.4322 no . 2_665
H2 F23 2.9924 no . 1_565
H2 F31 3.5345 no . 1_565
H2 N30 3.5771 no . 1_655
H2 C7 3.5868 no . 1_655
H3 N14 3.3740 no . 2_555
H3 C8 3.3318 no . 2_555
H3 C18 3.2592 no . 2_565
H3 C20 3.1679 no . 2_565
H3 H14 2.9947 no . 2_565
H3 H15 2.7744 no . 2_565
H3 H18 2.9338 no . 2_565
H3 H19 2.6344 no . 2_565
H4 N30 3.2364 no . 1_655
H4 C7 3.3872 no . 1_655
H4 C20 3.5473 no . 1_655
H4 H1 3.2893 no . 2_665
H4 H10 3.3331 no . 1_655
H4 H14 3.1391 no . 1_655
H4 H18 2.7270 no . 1_655
H5 N14 3.3580 no . 1_655
H5 C7 3.4832 no . 1_655
H5 C8 3.2831 no . 1_655
H5 C20 3.5704 no . 1_655
H5 H9 3.0868 no . 1_655
H5 H10 3.0827 no . 1_655
H5 H18 2.9768 no . 1_655
H5 H24 3.1044 no . 1_745
H6 F23 3.5746 no . 1_565
H6 N14 3.1600 no . 1_565
H6 C18 3.5849 no . 1_655
H6 H14 2.7770 no . 1_655
H6 H17 3.2961 no . 1_655
H6 H20 3.2529 no . 1_655
H7 N14 3.5244 no . .
H7 N30 3.0892 no . .
H7 C7 3.2236 no . .
H7 C8 3.4889 no . .
H8 C19 3.5192 no . 1_655
H8 H17 2.6789 no . 1_655
H8 H20 3.4033 no . 1_655
H8 H21 3.4024 no . 1_645
H8 H23 3.1334 no . 1_655
H8 H25 3.4054 no . 1_645
H8 H26 3.6000 no . 2_474
H8 H28 2.8302 no . 2_474
H9 C21 3.4597 no . 1_645
H9 C24 3.4615 no . 1_645
H9 H5 3.0868 no . 1_455
H9 H20 3.3293 no . 1_645
H9 H21 2.7910 no . 1_645
H9 H24 3.3355 no . 1_645
H9 H25 2.7917 no . 1_645
H9 H28 3.5464 no . 2_474
H10 C11 3.4042 no . 1_455
H10 C17 3.2659 no . 1_455
H10 C24 3.4053 no . 1_645
H10 H4 3.3331 no . 1_455
H10 H5 3.0827 no . 1_455
H10 H12 2.4760 no . 1_455
H10 H22 3.4219 no . 2_474
H10 H24 3.3278 no . 1_645
H10 H25 2.7410 no . 1_645
H10 H27 3.4210 no . 1_645
H11 C22 3.5360 no . 1_655
H11 C22 3.5011 no . 2_474
H11 H22 2.7261 no . 2_474
H11 H23 2.6887 no . 1_655
H11 H23 3.4638 no . 2_474
H11 H24 3.4248 no . 1_655
H11 H25 3.3617 no . 1_645
H11 H26 3.1215 no . 1_655
H11 H28 3.3032 no . 2_474
H12 C16 3.2862 no . 1_655
H12 C18 3.4376 no . 1_655
H12 C19 3.5546 no . 1_655
H12 H10 2.4760 no . 1_655
H12 H14 3.0836 no . 1_655
H12 H17 2.8122 no . 1_655
H12 H24 3.1727 no . 1_745
H12 H27 3.1809 no . 1_745
H13 N14 3.3736 no . .
H13 C18 3.4852 no . 1_645
H13 C21 3.5457 no . 1_645
H13 H14 3.4823 no . 1_645
H13 H15 2.7214 no . 1_645
H13 H20 3.5112 no . 1_645
H13 H21 2.8389 no . 1_645
H13 H24 3.4798 no . 1_745
H14 N14 3.1830 no . 1_465
H14 C12 3.5534 no . 2_565
H14 C13 3.5247 no . 1_455
H14 C17 3.5466 no . 1_455
H14 H3 2.9947 no . 2_565
H14 H4 3.1391 no . 1_455
H14 H6 2.7770 no . 1_455
H14 H12 3.0836 no . 1_455
H14 H13 3.4823 no . 1_465
H15 C12 3.5365 no . 2_565
H15 C17 3.5349 no . 1_465
H15 C24 3.4944 no . 1_655
H15 C26 3.5238 no . 1_655
H15 H3 2.7744 no . 2_565
H15 H13 2.7214 no . 1_465
H15 H24 2.7674 no . 1_655
H15 H26 3.0239 no . 1_655
H15 H27 3.5737 no . 1_655
H16 C19 3.4126 no . 2_474
H16 C26 3.5279 no . 1_655
H16 H16 2.6354 no . 2_474
H16 H17 3.4084 no . 2_474
H16 H22 3.1301 no . 2_474
H16 H26 2.6504 no . 1_655
H17 C15 3.4731 no . 1_455
H17 H6 3.2961 no . 1_455
H17 H8 2.6789 no . 1_455
H17 H12 2.8122 no . 1_455
H17 H16 3.4084 no . 2_474
H17 H26 3.2177 no . 2_374
H18 N30 3.3559 no . .
H18 C11 3.2697 no . 1_455
H18 C12 3.5904 no . 2_565
H18 H1 3.0207 no . 2_565
H18 H3 2.9338 no . 2_565
H18 H4 2.7270 no . 1_455
H18 H5 2.9768 no . 1_455
H19 N14 3.4369 no . 1_565
H19 C12 3.5055 no . 2_565
H19 C21 3.5617 no . 1_655
H19 H3 2.6344 no . 2_565
H19 H20 2.7870 no . 1_655
H19 H23 3.2121 no . 1_655
H19 H24 3.1756 no . 1_655
H20 N14 2.8323 no . 1_465
H20 H6 3.2529 no . 1_455
H20 H8 3.4033 no . 1_455
H20 H9 3.3293 no . 1_465
H20 H13 3.5112 no . 1_465
H20 H19 2.7870 no . 1_455
H21 C15 3.4865 no . 1_465
H21 H8 3.4024 no . 1_465
H21 H9 2.7910 no . 1_465
H21 H13 2.8389 no . 1_465
H21 H26 3.5262 no . 1_655
H21 H27 3.5313 no . 1_655
H21 H28 3.2056 no . 2_384
H22 C16 3.4835 no . 2_474
H22 H10 3.4219 no . 2_474
H22 H11 2.7261 no . 2_474
H22 H16 3.1301 no . 2_474
H22 H25 3.2300 no . 2_384
H22 H27 3.4870 no . 2_384
H22 H28 3.2437 no . 2_384
H23 C16 3.4748 no . 1_455
H23 H8 3.1334 no . 1_455
H23 H11 2.6887 no . 1_455
H23 H11 3.4638 no . 2_474
H23 H19 3.2121 no . 1_455
H23 H23 3.1825 no . 2_374
H23 H26 3.1092 no . 2_374
H23 H28 3.5945 no . 2_374
H24 H5 3.1044 no . 1_365
H24 H9 3.3355 no . 1_465
H24 H10 3.3278 no . 1_465
H24 H11 3.4248 no . 1_455
H24 H12 3.1727 no . 1_365
H24 H13 3.4798 no . 1_365
H24 H15 2.7674 no . 1_455
H24 H19 3.1756 no . 1_455
H25 C15 3.4818 no . 1_465
H25 C16 3.4321 no . 1_465
H25 C26 3.5477 no . 2_384
H25 H8 3.4054 no . 1_465
H25 H9 2.7917 no . 1_465
H25 H10 2.7410 no . 1_465
H25 H11 3.3617 no . 1_465
H25 H22 3.2300 no . 2_384
H25 H25 3.3557 no . 2_384
H25 H28 2.7337 no . 2_384
H26 C18 3.5114 no . 1_455
H26 C19 3.3911 no . 1_455
H26 H8 3.6000 no . 2_474
H26 H11 3.1215 no . 1_455
H26 H15 3.0239 no . 1_455
H26 H16 2.6504 no . 1_455
H26 H17 3.2177 no . 2_374
H26 H21 3.5262 no . 1_455
H26 H23 3.1092 no . 2_374
H26 H27 3.2982 no . 2_284
H27 C26 3.1983 no . 2_284
H27 H10 3.4210 no . 1_465
H27 H12 3.1809 no . 1_365
H27 H15 3.5737 no . 1_455
H27 H21 3.5313 no . 1_455
H27 H22 3.4870 no . 2_384
H27 H26 3.2982 no . 2_284
H27 H27 2.6143 no . 2_284
H27 H28 3.1927 no . 2_284
H28 C24 3.5385 no . 2_384
H28 H8 2.8302 no . 2_474
H28 H9 3.5464 no . 2_474
H28 H11 3.3032 no . 2_474
H28 H21 3.2056 no . 2_384
H28 H22 3.2437 no . 2_384
H28 H23 3.5945 no . 2_374
H28 H25 2.7337 no . 2_384
H28 H27 3.1927 no . 2_284

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

#==============================================================================
# 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        C12BTBT-F2TCNQ
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_C12BTBT_F4TCNQ
_database_code_depnum_ccdc_archive 'CCDC 1031371'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C50 H56 F4 N4 S2'
_chemical_formula_moiety         'C50 H56 F4 N4 S2'
_chemical_formula_weight         853.13
_chemical_melting_point          ?

#==============================================================================
# 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                   7.096(2)
_cell_length_b                   8.053(2)
_cell_length_c                   21.148(7)
_cell_angle_alpha                83.20(3)
_cell_angle_beta                 86.85(3)
_cell_angle_gamma                72.50(3)
_cell_volume                     1144.2(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2382
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             452.00
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_T_max  0.966

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

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            10914
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.938
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted R-factor
(wR), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             4945
_reflns_number_gt                1577
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0917
_refine_ls_wR_factor_ref         0.1695
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4945
_refine_ls_number_parameters     299
_refine_ls_goodness_of_fit_ref   1.479
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0010Fo² + 1.0000σ(Fo²)]'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.060
_refine_diff_density_max         1.150
_refine_diff_density_min         -1.060
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(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)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
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 0.0977(3) 0.2283(2) 0.99627(10) 0.0496(7) Uani 1.0 2 d . . .
F1 F 0.6342(7) 0.1485(5) 0.9965(2) 0.0557(15) Uani 1.0 2 d . . .
F2 F 0.6840(7) 0.3557(5) 0.8950(2) 0.0549(14) Uani 1.0 2 d . . .
N14 N 0.2952(13) 0.3720(10) 1.2175(4) 0.078(3) Uani 1.0 2 d . . .
N28 N 0.5551(12) -0.0600(9) 1.1197(4) 0.071(3) Uani 1.0 2 d . . .
C1 C 0.4718(10) 0.3858(8) 1.0560(4) 0.036(2) Uani 1.0 2 d . . .
C2 C 0.5670(11) 0.3223(8) 0.9980(4) 0.043(3) Uani 1.0 2 d . . .
C3 C 0.5927(11) 0.4267(9) 0.9470(4) 0.045(3) Uani 1.0 2 d . . .
C4 C -0.0078(11) 0.2631(8) 1.0720(4) 0.041(3) Uani 1.0 2 d . . .
C5 C 0.0440(10) 0.4550(8) 0.9758(4) 0.037(2) Uani 1.0 2 d . . .
C6 C -0.1658(12) 0.4915(9) 1.1397(4) 0.051(3) Uani 1.0 2 d . . .
C7 C 0.3586(12) 0.3386(10) 1.1685(5) 0.051(3) Uani 1.0 2 d . . .
C8 C 0.4476(12) 0.2775(9) 1.1084(4) 0.046(3) Uani 1.0 2 d . . .
C9 C -0.0259(11) 0.1340(9) 1.1207(4) 0.047(3) Uani 1.0 2 d . . .
C10 C -0.1137(12) 0.1839(10) 1.1780(4) 0.051(3) Uani 1.0 2 d . . .
C11 C -0.1844(12) 0.3621(10) 1.1873(4) 0.053(3) Uani 1.0 2 d . . .
C12 C -0.1374(13) 0.0491(10) 1.2327(4) 0.063(3) Uani 1.0 2 d . . .
C15 C 0.3709(14) -0.1394(11) 1.3161(5) 0.073(4) Uani 1.0 2 d . . .
C16 C 0.7112(14) -0.3135(11) 1.3576(5) 0.075(4) Uani 1.0 2 d . . .
C17 C 0.0211(14) 0.0131(11) 1.2838(4) 0.067(3) Uani 1.0 2 d . . .
C18 C 1.0504(15) -0.4897(12) 1.3996(5) 0.079(4) Uani 1.0 2 d . . .
C19 C 0.5607(14) -0.2790(11) 1.3050(5) 0.072(4) Uani 1.0 2 d . . .
C20 C 0.2199(14) -0.1056(11) 1.2656(5) 0.069(4) Uani 1.0 2 d . . .
C21 C 0.9011(15) -0.4565(12) 1.3475(5) 0.080(4) Uani 1.0 2 d . . .
C22 C 1.2374(15) -0.6339(14) 1.3896(5) 0.090(4) Uani 1.0 2 d . . .
C23 C 1.3913(16) -0.6712(13) 1.4387(6) 0.093(4) Uani 1.0 2 d . . .
C24 C 1.5736(19) -0.8127(16) 1.4248(7) 0.118(5) Uani 1.0 2 d . . .
C25 C 1.732(2) -0.8488(17) 1.4716(7) 0.138(7) Uani 1.0 2 d . . .
C26 C -0.0765(10) 0.4441(8) 1.0810(4) 0.039(2) Uani 1.0 2 d . . .
C27 C 0.5098(12) 0.0893(10) 1.1113(4) 0.051(3) Uani 1.0 2 d . . .
H1 H -0.2125 0.6091 1.1464 0.0606 Uiso 1.0 2 calc R . .
H2 H 0.0207 0.0162 1.1142 0.0555 Uiso 1.0 2 calc R . .
H3 H -0.2442 0.3930 1.2262 0.0623 Uiso 1.0 2 calc R . .
H4 H -0.2684 0.0933 1.2513 0.0730 Uiso 1.0 2 calc R . .
H5 H -0.1263 -0.0593 1.2150 0.0730 Uiso 1.0 2 calc R . .
H6 H 0.3127 -0.1760 1.3559 0.0860 Uiso 1.0 2 calc R . .
H7 H 0.4007 -0.0310 1.3198 0.0860 Uiso 1.0 2 calc R . .
H8 H 0.7443 -0.2069 1.3618 0.0872 Uiso 1.0 2 calc R . .
H9 H 0.6533 -0.3505 1.3974 0.0873 Uiso 1.0 2 calc R . .
H10 H 0.0418 0.1231 1.2909 0.0764 Uiso 1.0 2 calc R . .
H11 H -0.0193 -0.0411 1.3236 0.0764 Uiso 1.0 2 calc R . .
H12 H 1.0866 -0.3841 1.4027 0.0915 Uiso 1.0 2 calc R . .
H13 H 0.9897 -0.5220 1.4394 0.0914 Uiso 1.0 2 calc R . .
H14 H 0.5280 -0.3855 1.3003 0.0833 Uiso 1.0 2 calc R . .
H15 H 0.6172 -0.2402 1.2653 0.0832 Uiso 1.0 2 calc R . .
H16 H 0.2681 -0.0518 1.2272 0.0802 Uiso 1.0 2 calc R . .
H17 H 0.2035 -0.2165 1.2575 0.0802 Uiso 1.0 2 calc R . .
H18 H 0.8700 -0.5641 1.3435 0.0918 Uiso 1.0 2 calc R . .
H19 H 0.9611 -0.4204 1.3080 0.0917 Uiso 1.0 2 calc R . .
H20 H 1.2020 -0.7406 1.3878 0.1022 Uiso 1.0 2 calc R . .
H21 H 1.2962 -0.6034 1.3491 0.1022 Uiso 1.0 2 calc R . .
H22 H 1.4227 -0.5635 1.4421 0.1058 Uiso 1.0 2 calc R . .
H23 H 1.3359 -0.7081 1.4790 0.1058 Uiso 1.0 2 calc R . .
H24 H 1.5407 -0.9198 1.4214 0.1336 Uiso 1.0 2 calc R . .
H25 H 1.6273 -0.7751 1.3843 0.1336 Uiso 1.0 2 calc R . .
H26 H 1.6812 -0.8874 1.5119 0.1602 Uiso 1.0 2 calc R . .
H27 H 1.8463 -0.9387 1.4593 0.1602 Uiso 1.0 2 calc R . .
H28 H 1.7669 -0.7443 1.4753 0.1602 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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 C4 1.748(8) yes . .
S1 C5 1.754(7) yes . .
F1 C2 1.340(7) yes . .
F2 C3 1.343(9) yes . .
N14 C7 1.135(12) yes . .
N28 C27 1.142(11) yes . .
C1 C2 1.439(10) yes . .
C1 C3 1.435(9) yes . 2_667
C1 C8 1.363(10) yes . .
C2 C3 1.327(10) yes . .
C4 C9 1.404(10) yes . .
C4 C26 1.423(9) yes . .
C5 C5 1.341(10) yes . 2_567
C5 C26 1.417(10) yes . 2_567
C6 C11 1.391(11) yes . .
C6 C26 1.404(11) yes . .
C7 C8 1.460(12) yes . .
C8 C27 1.440(10) yes . .
C9 C10 1.377(11) yes . .
C10 C11 1.405(11) yes . .
C10 C12 1.528(11) yes . .
C12 C17 1.543(13) yes . .
C15 C19 1.500(12) yes . .
C15 C20 1.498(14) yes . .
C16 C19 1.529(15) yes . .
C16 C21 1.510(12) yes . .
C17 C20 1.506(12) yes . .
C18 C21 1.514(15) yes . .
C18 C22 1.502(13) yes . .
C22 C23 1.488(16) yes . .
C23 C24 1.486(15) yes . .
C24 C25 1.48(2) yes . .
C6 H1 0.930 no . .
C9 H2 0.930 no . .
C11 H3 0.930 no . .
C12 H4 0.970 no . .
C12 H5 0.970 no . .
C15 H6 0.970 no . .
C15 H7 0.970 no . .
C16 H8 0.970 no . .
C16 H9 0.970 no . .
C17 H10 0.970 no . .
C17 H11 0.970 no . .
C18 H12 0.970 no . .
C18 H13 0.970 no . .
C19 H14 0.970 no . .
C19 H15 0.970 no . .
C20 H16 0.970 no . .
C20 H17 0.970 no . .
C21 H18 0.970 no . .
C21 H19 0.970 no . .
C22 H20 0.970 no . .
C22 H21 0.970 no . .
C23 H22 0.970 no . .
C23 H23 0.970 no . .
C24 H24 0.970 no . .
C24 H25 0.970 no . .
C25 H26 0.960 no . .
C25 H27 0.960 no . .
C25 H28 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C4 S1 C5 90.4(4) yes . . .
C2 C1 C3 113.2(6) yes . . 2_667
C2 C1 C8 123.0(6) yes . . .
C3 C1 C8 123.9(7) yes 2_667 . .
F1 C2 C1 117.5(6) yes . . .
F1 C2 C3 119.1(7) yes . . .
C1 C2 C3 123.4(6) yes . . .
F2 C3 C1 117.3(6) yes . . 2_667
F2 C3 C2 119.3(6) yes . . .
C1 C3 C2 123.4(7) yes 2_667 . .
S1 C4 C9 126.6(6) yes . . .
S1 C4 C26 112.2(5) yes . . .
C9 C4 C26 121.2(7) yes . . .
S1 C5 C5 111.7(5) yes . . 2_567
S1 C5 C26 132.2(6) yes . . 2_567
C5 C5 C26 116.1(6) yes 2_567 . 2_567
C11 C6 C26 119.7(7) yes . . .
N14 C7 C8 174.3(8) yes . . .
C1 C8 C7 123.9(6) yes . . .
C1 C8 C27 124.0(7) yes . . .
C7 C8 C27 112.1(7) yes . . .
C4 C9 C10 119.2(7) yes . . .
C9 C10 C11 120.2(7) yes . . .
C9 C10 C12 121.5(7) yes . . .
C11 C10 C12 118.2(7) yes . . .
C6 C11 C10 121.2(8) yes . . .
C10 C12 C17 112.7(8) yes . . .
C19 C15 C20 115.2(9) yes . . .
C19 C16 C21 114.7(9) yes . . .
C12 C17 C20 114.2(8) yes . . .
C21 C18 C22 114.2(9) yes . . .
C15 C19 C16 114.3(8) yes . . .
C15 C20 C17 113.2(8) yes . . .
C16 C21 C18 114.5(9) yes . . .
C18 C22 C23 116.7(10) yes . . .
C22 C23 C24 113.6(10) yes . . .
C23 C24 C25 114.8(12) yes . . .
C4 C26 C5 109.5(6) yes . . 2_567
C4 C26 C6 118.4(6) yes . . .
C5 C26 C6 132.1(6) yes 2_567 . .
N28 C27 C8 173.4(9) yes . . .
C11 C6 H1 120.602 no . . .
C26 C6 H1 119.716 no . . .
C4 C9 H2 120.100 no . . .
C10 C9 H2 120.664 no . . .
C6 C11 H3 119.941 no . . .
C10 C11 H3 118.851 no . . .
C10 C12 H4 107.577 no . . .
C10 C12 H5 107.970 no . . .
C17 C12 H4 110.339 no . . .
C17 C12 H5 108.780 no . . .
H4 C12 H5 109.457 no . . .
C19 C15 H6 107.526 no . . .
C19 C15 H7 108.627 no . . .
C20 C15 H6 107.401 no . . .
C20 C15 H7 108.535 no . . .
H6 C15 H7 109.501 no . . .
C19 C16 H8 109.586 no . . .
C19 C16 H9 108.671 no . . .
C21 C16 H8 108.108 no . . .
C21 C16 H9 106.202 no . . .
H8 C16 H9 109.470 no . . .
C12 C17 H10 108.822 no . . .
C12 C17 H11 111.200 no . . .
C20 C17 H10 106.413 no . . .
C20 C17 H11 106.613 no . . .
H10 C17 H11 109.419 no . . .
C21 C18 H12 109.749 no . . .
C21 C18 H13 108.091 no . . .
C22 C18 H12 107.536 no . . .
C22 C18 H13 107.720 no . . .
H12 C18 H13 109.489 no . . .
C15 C19 H14 107.559 no . . .
C15 C19 H15 106.506 no . . .
C16 C19 H14 109.902 no . . .
C16 C19 H15 109.002 no . . .
H14 C19 H15 109.454 no . . .
C15 C20 H16 108.231 no . . .
C15 C20 H17 108.850 no . . .
C17 C20 H16 108.688 no . . .
C17 C20 H17 108.322 no . . .
H16 C20 H17 109.497 no . . .
C16 C21 H18 108.872 no . . .
C16 C21 H19 106.963 no . . .
C18 C21 H18 109.184 no . . .
C18 C21 H19 107.671 no . . .
H18 C21 H19 109.499 no . . .
C18 C22 H20 107.723 no . . .
C18 C22 H21 107.782 no . . .
C23 C22 H20 107.547 no . . .
C23 C22 H21 107.420 no . . .
H20 C22 H21 109.499 no . . .
C22 C23 H22 107.865 no . . .
C22 C23 H23 107.899 no . . .
C24 C23 H22 110.228 no . . .
C24 C23 H23 107.737 no . . .
H22 C23 H23 109.487 no . . .
C23 C24 H24 109.640 no . . .
C23 C24 H25 107.151 no . . .
C25 C24 H24 109.119 no . . .
C25 C24 H25 106.485 no . . .
H24 C24 H25 109.495 no . . .
C24 C25 H26 107.550 no . . .
C24 C25 H27 110.721 no . . .
C24 C25 H28 110.205 no . . .
H26 C25 H27 109.448 no . . .
H26 C25 H28 109.440 no . . .
H27 C25 H28 109.444 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
C4 S1 C5 C5 0.9(5) no . . . 2_567
C4 S1 C5 C26 -179.1(7) no . . . 2_567
C5 S1 C4 C9 179.0(7) no . . . .
C5 S1 C4 C26 -1.6(5) no . . . .
C2 C1 C3 F2 179.7(7) no . . 2_667 2_667
C2 C1 C3 C2 -0.1(11) no . . 2_667 2_667
C3 C1 C2 F1 179.3(7) no 2_667 . . .
C3 C1 C2 C3 0.1(11) no 2_667 . . .
C2 C1 C8 C7 177.5(7) no . . . .
C2 C1 C8 C27 -1.4(12) no . . . .
C8 C1 C2 F1 -0.1(12) no . . . .
C8 C1 C2 C3 -179.4(7) no . . . .
C3 C1 C8 C7 -1.9(12) no 2_667 . . .
C3 C1 C8 C27 179.1(7) no 2_667 . . .
C8 C1 C3 F2 -0.8(12) no . . 2_667 2_667
C8 C1 C3 C2 179.4(7) no . . 2_667 2_667
F1 C2 C3 F2 0.5(12) no . . . .
F1 C2 C3 C1 -179.3(6) no . . . 2_667
C1 C2 C3 F2 179.7(7) no . . . .
C1 C2 C3 C1 -0.1(13) no . . . 2_667
S1 C4 C9 C10 -179.9(5) no . . . .
S1 C4 C26 C5 1.8(8) no . . . 2_567
S1 C4 C26 C6 179.7(5) no . . . .
C9 C4 C26 C5 -178.7(7) no . . . 2_567
C9 C4 C26 C6 -0.8(11) no . . . .
C26 C4 C9 C10 0.7(12) no . . . .
S1 C5 C5 S1 -180(474354) no . . 2_567 2_567
S1 C5 C5 C26 -0.1(8) no . . 2_567 .
S1 C5 C26 C4 -178.8(5) no . . 2_567 2_567
S1 C5 C26 C6 -1.3(13) no . . 2_567 2_567
C5 C5 C26 C4 1.1(9) no 2_567 . 2_567 2_567
C5 C5 C26 C6 178.7(7) no 2_567 . 2_567 2_567
C26 C5 C5 S1 0.1(9) no 2_567 . 2_567 2_567
C26 C5 C5 C26 180(454242) no 2_567 . 2_567 .
C11 C6 C26 C4 0.1(12) no . . . .
C11 C6 C26 C5 177.5(8) no . . . 2_567
C26 C6 C11 C10 0.6(13) no . . . .
C4 C9 C10 C11 0.1(12) no . . . .
C4 C9 C10 C12 -180.0(7) no . . . .
C9 C10 C11 C6 -0.8(13) no . . . .
C9 C10 C12 C17 100.4(9) no . . . .
C11 C10 C12 C17 -79.7(9) no . . . .
C12 C10 C11 C6 179.3(7) no . . . .
C10 C12 C17 C20 -77.8(8) no . . . .
C19 C15 C20 C17 170.5(7) no . . . .
C20 C15 C19 C16 -179.0(7) no . . . .
C19 C16 C21 C18 179.7(7) no . . . .
C21 C16 C19 C15 178.8(8) no . . . .
C12 C17 C20 C15 -179.7(7) no . . . .
C21 C18 C22 C23 179.2(8) no . . . .
C22 C18 C21 C16 179.1(8) no . . . .
C18 C22 C23 C24 -178.7(8) no . . . .
C22 C23 C24 C25 178.1(9) 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 C6 3.545(8) no . 2_567
F1 F2 2.635(6) no . .
F1 N28 3.048(9) no . .
F1 C8 2.800(9) no . .
F1 C27 2.576(10) no . .
F2 N14 3.067(9) no . 2_667
F2 C7 2.602(9) no . 2_667
F2 C8 2.811(8) no . 2_667
N14 C1 3.573(11) no . .
N14 C27 3.361(12) no . .
N28 C1 3.566(10) no . .
N28 C7 3.354(11) no . .
C1 C1 2.909(10) no . 2_667
C2 C2 2.741(9) no . 2_667
C2 C27 2.951(11) no . .
C3 C3 2.742(11) no . 2_667
C3 C7 2.979(11) no . 2_667
C4 C11 2.770(11) no . .
C6 C9 2.819(10) no . .
C9 C17 3.477(12) no . .
C10 C20 3.258(11) no . .
C10 C26 2.815(10) no . .
C11 C17 3.270(11) no . .
S1 F1 3.536(6) no . 1_455
S1 F1 3.049(4) no . 2_657
S1 F2 3.552(5) no . 1_455
S1 N28 3.469(8) no . 2_657
F1 S1 3.536(6) no . 1_655
F1 S1 3.049(4) no . 2_657
F1 F1 3.463(7) no . 2_657
F1 N28 3.115(10) no . 2_657
F1 C4 3.473(10) no . 1_655
F1 C27 3.518(11) no . 2_657
F2 S1 3.552(5) no . 1_655
F2 N28 3.363(10) no . 2_657
F2 C5 3.481(9) no . 1_655
F2 C6 3.597(10) no . 2_567
N14 C6 3.557(12) no . .
N14 C11 3.523(13) no . .
N28 S1 3.469(8) no . 2_657
N28 F1 3.115(10) no . 2_657
N28 F2 3.363(10) no . 2_657
N28 C6 3.546(10) no . 1_645
C1 C4 3.548(10) no . 1_655
C1 C5 3.425(10) no . .
C1 C5 3.569(10) no . 2_567
C1 C6 3.556(12) no . 1_655
C1 C26 3.453(11) no . 1_655
C2 C4 3.355(11) no . 1_655
C2 C5 3.581(10) no . .
C2 C26 3.581(12) no . 1_655
C3 C5 3.371(11) no . 1_655
C3 C5 3.540(12) no . 2_667
C3 C6 3.479(12) no . 2_567
C3 C26 3.557(11) no . 2_567
C4 F1 3.473(10) no . 1_455
C4 C1 3.548(10) no . 1_455
C4 C2 3.355(11) no . 1_455
C4 C8 3.401(12) no . .
C5 F2 3.481(9) no . 1_455
C5 C1 3.425(10) no . .
C5 C1 3.569(10) no . 2_567
C5 C2 3.581(10) no . .
C5 C3 3.371(11) no . 1_455
C5 C3 3.540(12) no . 2_667
C6 F2 3.597(10) no . 2_567
C6 N14 3.557(12) no . .
C6 N28 3.546(10) no . 1_465
C6 C1 3.556(12) no . 1_455
C6 C3 3.479(12) no . 2_567
C7 C10 3.582(12) no . 1_655
C7 C11 3.352(13) no . 1_655
C7 C26 3.516(12) no . .
C8 C4 3.401(12) no . .
C8 C9 3.578(11) no . 1_655
C8 C10 3.354(12) no . 1_655
C8 C11 3.447(13) no . 1_655
C9 C8 3.578(11) no . 1_455
C9 C27 3.439(12) no . 1_455
C10 C7 3.582(12) no . 1_455
C10 C8 3.354(12) no . 1_455
C10 C27 3.406(13) no . 1_455
C11 N14 3.523(13) no . .
C11 C7 3.352(13) no . 1_455
C11 C8 3.447(13) no . 1_455
C26 C1 3.453(11) no . 1_455
C26 C2 3.581(12) no . 1_455
C26 C3 3.557(11) no . 2_567
C26 C7 3.516(12) no . .
C27 F1 3.518(11) no . 2_657
C27 C9 3.439(12) no . 1_655
C27 C10 3.406(13) no . 1_655
S1 H1 3.3044 no . 2_567
S1 H2 2.9722 no . .
C4 H1 3.2715 no . .
C5 H1 2.8247 no . 2_567
C9 H3 3.2411 no . .
C9 H4 3.2088 no . .
C9 H5 2.5843 no . .
C9 H16 3.0821 no . .
C10 H1 3.2760 no . .
C10 H10 2.6171 no . .
C10 H11 3.3743 no . .
C10 H16 2.9619 no . .
C11 H2 3.2563 no . .
C11 H4 2.6206 no . .
C11 H5 3.2775 no . .
C11 H10 2.9346 no . .
C12 H2 2.6976 no . .
C12 H3 2.6309 no . .
C12 H16 2.7440 no . .
C12 H17 2.7315 no . .
C15 H8 2.7458 no . .
C15 H9 2.7377 no . .
C15 H10 2.6658 no . .
C15 H11 2.6424 no . .
C16 H6 2.7099 no . .
C16 H7 2.7235 no . .
C16 H12 2.7508 no . .
C16 H13 2.7222 no . .
C17 H2 3.5848 no . .
C17 H3 3.2089 no . .
C17 H6 2.6124 no . .
C17 H7 2.7474 no . .
C18 H8 2.7064 no . .
C18 H9 2.7019 no . .
C18 H22 2.7081 no . .
C18 H23 2.7477 no . .
C19 H16 2.7829 no . .
C19 H17 2.6611 no . .
C19 H18 2.7337 no . .
C19 H19 2.7258 no . .
C20 H2 3.4842 no . .
C20 H4 3.3656 no . .
C20 H5 2.6390 no . .
C20 H14 2.6868 no . .
C20 H15 2.6992 no . .
C21 H14 2.7523 no . .
C21 H15 2.7703 no . .
C21 H20 2.7059 no . .
C21 H21 2.6961 no . .
C22 H18 2.7082 no . .
C22 H19 2.7240 no . .
C22 H24 2.6821 no . .
C22 H25 2.6575 no . .
C23 H12 2.7128 no . .
C23 H13 2.7397 no . .
C23 H26 2.6870 no . .
C23 H27 3.3175 no . .
C23 H28 2.6883 no . .
C24 H20 2.6642 no . .
C24 H21 2.6438 no . .
C25 H22 2.6939 no . .
C25 H23 2.6972 no . .
C26 H2 3.3000 no . .
C26 H3 3.2570 no . .
H1 H3 2.3289 no . .
H2 H4 3.4657 no . .
H2 H5 2.4154 no . .
H2 H16 2.9437 no . .
H2 H17 3.4643 no . .
H3 H4 2.4648 no . .
H3 H5 3.5175 no . .
H3 H10 2.7687 no . .
H4 H10 2.4845 no . .
H4 H11 2.3207 no . .
H4 H17 3.5211 no . .
H5 H10 2.8246 no . .
H5 H11 2.4916 no . .
H5 H16 2.8435 no . .
H5 H17 2.4628 no . .
H6 H8 3.0054 no . .
H6 H9 2.5463 no . .
H6 H10 2.8470 no . .
H6 H11 2.3790 no . .
H6 H14 2.2978 no . .
H6 H15 2.7779 no . .
H6 H16 2.7869 no . .
H6 H17 2.3512 no . .
H7 H8 2.5695 no . .
H7 H9 3.0119 no . .
H7 H10 2.5477 no . .
H7 H11 3.0023 no . .
H7 H14 2.7965 no . .
H7 H15 2.2889 no . .
H7 H16 2.2644 no . .
H7 H17 2.8026 no . .
H8 H12 2.5569 no . .
H8 H13 2.9726 no . .
H8 H14 2.8467 no . .
H8 H15 2.3525 no . .
H8 H18 2.8109 no . .
H8 H19 2.3017 no . .
H9 H12 3.0122 no . .
H9 H13 2.5214 no . .
H9 H14 2.3593 no . .
H9 H15 2.8310 no . .
H9 H18 2.3023 no . .
H9 H19 2.7777 no . .
H10 H16 2.2868 no . .
H10 H17 2.7881 no . .
H11 H16 2.7927 no . .
H11 H17 2.3086 no . .
H12 H18 2.8307 no . .
H12 H19 2.3189 no . .
H12 H20 2.7900 no . .
H12 H21 2.3072 no . .
H12 H22 2.5160 no . .
H12 H23 3.0137 no . .
H13 H18 2.3409 no . .
H13 H19 2.8035 no . .
H13 H20 2.2890 no . .
H13 H21 2.7920 no . .
H13 H22 2.9924 no . .
H13 H23 2.5872 no . .
H14 H16 3.0602 no . .
H14 H17 2.4558 no . .
H14 H18 2.5735 no . .
H14 H19 3.0123 no . .
H15 H16 2.5996 no . .
H15 H17 2.8968 no . .
H15 H18 3.0409 no . .
H15 H19 2.5845 no . .
H18 H20 2.5229 no . .
H18 H21 2.9526 no . .
H19 H20 3.0094 no . .
H19 H21 2.5294 no . .
H20 H22 2.7807 no . .
H20 H23 2.2699 no . .
H20 H24 2.4939 no . .
H20 H25 2.9438 no . .
H21 H22 2.3007 no . .
H21 H23 2.7797 no . .
H21 H24 2.9238 no . .
H21 H25 2.4458 no . .
H22 H24 2.8178 no . .
H22 H25 2.3053 no . .
H22 H26 2.9767 no . .
H22 H27 3.5632 no . .
H22 H28 2.5274 no . .
H23 H24 2.3038 no . .
H23 H25 2.7753 no . .
H23 H26 2.5296 no . .
H23 H27 3.5656 no . .
H23 H28 2.9820 no . .
H24 H26 2.2843 no . .
H24 H27 2.3101 no . .
H24 H28 2.7974 no . .
H25 H26 2.7524 no . .
H25 H27 2.2827 no . .
H25 H28 2.2841 no . .
S1 H2 3.5125 no . 2_557
F1 H2 3.3749 no . 2_657
F2 H1 3.4253 no . 2_567
F2 H2 3.1177 no . 2_657
F2 H17 3.5113 no . 2_657
N14 H3 3.3390 no . 1_655
N14 H4 3.2895 no . 1_655
N14 H7 3.5825 no . .
N14 H10 3.2851 no . .
N14 H14 3.5612 no . 1_565
N14 H16 3.4576 no . .
N14 H17 3.3804 no . 1_565
N14 H19 3.1560 no . 1_465
N14 H21 2.8146 no . 1_465
N28 H1 2.6908 no . 1_645
N28 H2 3.5311 no . 1_655
N28 H5 3.1119 no . 1_655
N28 H15 3.2375 no . .
N28 H16 2.9606 no . .
C3 H1 3.5287 no . 2_567
C7 H3 3.2971 no . 1_655
C7 H4 3.2429 no . 1_655
C7 H16 3.4695 no . .
C11 H14 3.4830 no . 1_465
C11 H18 3.4864 no . 1_465
C12 H8 3.4460 no . 1_455
C12 H15 3.2965 no . 1_455
C15 H12 3.5259 no . 1_455
C15 H20 3.5620 no . 1_465
C15 H24 3.4697 no . 1_465
C16 H11 3.3142 no . 1_655
C16 H22 3.5580 no . 1_455
C16 H23 3.4739 no . 2_748
C16 H24 3.4437 no . 1_465
C17 H8 3.2808 no . 1_455
C17 H25 3.5464 no . 1_365
C18 H6 3.5757 no . 1_655
C18 H13 3.4111 no . 2_748
C18 H28 3.4877 no . 1_455
C19 H3 3.2030 no . 1_645
C19 H5 3.5761 no . 1_655
C20 H19 3.5612 no . 1_455
C21 H3 3.3003 no . 1_645
C21 H10 3.5622 no . 1_645
C21 H11 3.5314 no . 1_655
C22 H7 3.5279 no . 1_645
C23 H9 3.4842 no . 2_748
C24 H7 3.4703 no . 1_645
C24 H8 3.4392 no . 1_645
C24 H18 3.5648 no . 1_655
C24 H26 3.5339 no . 2_838
C25 H27 3.2917 no . 2_938
C27 H2 3.4965 no . 1_655
C27 H4 3.4364 no . 1_655
C27 H5 3.3242 no . 1_655
C27 H16 3.2082 no . .
H1 F2 3.4253 no . 2_567
H1 N28 2.6908 no . 1_465
H1 C3 3.5287 no . 2_567
H1 H5 3.4067 no . 1_565
H1 H15 2.9588 no . 1_465
H2 S1 3.5125 no . 2_557
H2 F1 3.3749 no . 2_657
H2 F2 3.1177 no . 2_657
H2 N28 3.5311 no . 1_455
H2 C27 3.4965 no . 1_455
H3 N14 3.3390 no . 1_455
H3 C7 3.2971 no . 1_455
H3 C19 3.2030 no . 1_465
H3 C21 3.3003 no . 1_465
H3 H14 2.6275 no . 1_465
H3 H15 3.0189 no . 1_465
H3 H18 2.7426 no . 1_465
H3 H19 3.0956 no . 1_465
H4 N14 3.2895 no . 1_455
H4 C7 3.2429 no . 1_455
H4 C27 3.4364 no . 1_455
H4 H7 3.0511 no . 1_455
H4 H8 3.1415 no . 1_455
H4 H15 3.0090 no . 1_455
H4 H25 3.0970 no . 1_365
H5 N28 3.1119 no . 1_455
H5 C19 3.5761 no . 1_455
H5 C27 3.3242 no . 1_455
H5 H1 3.4067 no . 1_545
H5 H8 3.3718 no . 1_455
H5 H15 2.7533 no . 1_455
H5 H19 3.2260 no . 1_455
H6 C18 3.5757 no . 1_455
H6 H12 2.7218 no . 1_455
H6 H20 3.4950 no . 1_465
H6 H21 3.4984 no . 1_455
H6 H22 3.3185 no . 1_455
H6 H24 3.4239 no . 1_465
H6 H26 2.9053 no . 2_748
H6 H28 3.5959 no . 2_748
H7 N14 3.5825 no . .
H7 C22 3.5279 no . 1_465
H7 C24 3.4703 no . 1_465
H7 H4 3.0511 no . 1_655
H7 H20 2.8491 no . 1_465
H7 H21 3.4223 no . 1_465
H7 H24 2.7614 no . 1_465
H7 H25 3.4048 no . 1_465
H7 H26 3.5883 no . 2_748
H8 C12 3.4460 no . 1_655
H8 C17 3.2808 no . 1_655
H8 C24 3.4392 no . 1_465
H8 H4 3.1415 no . 1_655
H8 H5 3.3718 no . 1_655
H8 H11 2.4890 no . 1_655
H8 H23 3.4069 no . 2_748
H8 H24 2.7384 no . 1_465
H8 H25 3.4087 no . 1_465
H8 H27 3.4061 no . 1_465
H9 C23 3.4842 no . 2_748
H9 H22 2.7649 no . 1_455
H9 H22 3.4303 no . 2_748
H9 H23 2.7218 no . 2_748
H9 H24 3.4108 no . 1_465
H9 H25 3.5227 no . 1_455
H9 H26 3.2585 no . 2_748
H9 H28 3.2852 no . 1_455
H10 N14 3.2851 no . .
H10 C21 3.5622 no . 1_465
H10 H18 2.7819 no . 1_465
H10 H20 2.8706 no . 1_465
H10 H21 3.5925 no . 1_465
H10 H25 3.3942 no . 1_365
H11 C16 3.3142 no . 1_455
H11 C21 3.5314 no . 1_455
H11 H8 2.4890 no . 1_455
H11 H12 2.9643 no . 1_455
H11 H19 3.1555 no . 1_455
H11 H24 3.5938 no . 1_365
H11 H25 3.0975 no . 1_365
H11 H27 3.1015 no . 1_365
H12 C15 3.5259 no . 1_655
H12 H6 2.7218 no . 1_655
H12 H11 2.9643 no . 1_655
H12 H13 3.3859 no . 2_748
H12 H17 3.3689 no . 1_655
H12 H28 3.2215 no . 2_848
H13 C18 3.4111 no . 2_748
H13 H12 3.3859 no . 2_748
H13 H13 2.6445 no . 2_748
H13 H23 3.0811 no . 2_748
H13 H28 2.7432 no . 1_455
H14 N14 3.5612 no . 1_545
H14 C11 3.4830 no . 1_645
H14 H3 2.6275 no . 1_645
H14 H21 2.8225 no . 1_455
H14 H22 3.3131 no . 1_455
H14 H25 3.3142 no . 1_455
H15 N28 3.2375 no . .
H15 C12 3.2965 no . 1_655
H15 H1 2.9588 no . 1_645
H15 H3 3.0189 no . 1_645
H15 H4 3.0090 no . 1_655
H15 H5 2.7533 no . 1_655
H16 N14 3.4576 no . .
H16 N28 2.9606 no . .
H16 C7 3.4695 no . .
H16 C27 3.2082 no . .
H17 F2 3.5113 no . 2_657
H17 N14 3.3804 no . 1_545
H17 H12 3.3689 no . 1_455
H17 H19 2.8072 no . 1_455
H17 H21 3.3724 no . 1_455
H18 C11 3.4864 no . 1_645
H18 C24 3.5648 no . 1_455
H18 H3 2.7426 no . 1_645
H18 H10 2.7819 no . 1_645
H18 H25 2.8016 no . 1_455
H18 H28 3.1415 no . 1_455
H19 N14 3.1560 no . 1_645
H19 C20 3.5612 no . 1_655
H19 H3 3.0956 no . 1_645
H19 H5 3.2260 no . 1_655
H19 H11 3.1555 no . 1_655
H19 H17 2.8072 no . 1_655
H20 C15 3.5620 no . 1_645
H20 H6 3.4950 no . 1_645
H20 H7 2.8491 no . 1_645
H20 H10 2.8706 no . 1_645
H20 H26 3.3689 no . 2_838
H20 H27 3.5537 no . 1_455
H20 H28 3.5170 no . 1_455
H21 N14 2.8146 no . 1_645
H21 H6 3.4984 no . 1_655
H21 H7 3.4223 no . 1_645
H21 H10 3.5925 no . 1_645
H21 H14 2.8225 no . 1_655
H21 H17 3.3724 no . 1_655
H22 C16 3.5580 no . 1_655
H22 H6 3.3185 no . 1_655
H22 H9 2.7649 no . 1_655
H22 H9 3.4303 no . 2_748
H22 H14 3.3131 no . 1_655
H22 H22 3.1323 no . 2_848
H22 H28 3.1247 no . 2_848
H23 C16 3.4739 no . 2_748
H23 H8 3.4069 no . 2_748
H23 H9 2.7218 no . 2_748
H23 H13 3.0811 no . 2_748
H23 H24 3.3643 no . 2_838
H23 H26 3.2783 no . 2_838
H23 H27 3.5514 no . 2_838
H24 C15 3.4697 no . 1_645
H24 C16 3.4437 no . 1_645
H24 H6 3.4239 no . 1_645
H24 H7 2.7614 no . 1_645
H24 H8 2.7384 no . 1_645
H24 H9 3.4108 no . 1_645
H24 H11 3.5938 no . 1_745
H24 H23 3.3643 no . 2_838
H24 H24 3.5051 no . 2_838
H24 H26 2.7547 no . 2_838
H25 C17 3.5464 no . 1_745
H25 H4 3.0970 no . 1_745
H25 H7 3.4048 no . 1_645
H25 H8 3.4087 no . 1_645
H25 H9 3.5227 no . 1_655
H25 H10 3.3942 no . 1_745
H25 H11 3.0975 no . 1_745
H25 H14 3.3142 no . 1_655
H25 H18 2.8016 no . 1_655
H26 C24 3.5339 no . 2_838
H26 H6 2.9053 no . 2_748
H26 H7 3.5883 no . 2_748
H26 H9 3.2585 no . 2_748
H26 H20 3.3689 no . 2_838
H26 H23 3.2783 no . 2_838
H26 H24 2.7547 no . 2_838
H26 H27 3.2814 no . 2_938
H27 C25 3.2917 no . 2_938
H27 H8 3.4061 no . 1_645
H27 H11 3.1015 no . 1_745
H27 H20 3.5537 no . 1_655
H27 H23 3.5514 no . 2_838
H27 H26 3.2814 no . 2_938
H27 H27 2.7213 no . 2_938
H27 H28 3.3657 no . 2_938
H28 C18 3.4877 no . 1_655
H28 H6 3.5959 no . 2_748
H28 H9 3.2852 no . 1_655
H28 H12 3.2215 no . 2_848
H28 H13 2.7432 no . 1_655
H28 H18 3.1415 no . 1_655
H28 H20 3.5170 no . 1_655
H28 H22 3.1247 no . 2_848
H28 H27 3.3657 no . 2_938

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

#==============================================================================
# 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        C12BTBT-F4TCNQ
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_C12BTBT_TCNQ
_database_code_depnum_ccdc_archive 'CCDC 1031372'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C50 H60 N4 S2'
_chemical_formula_moiety         'C50 H60 N4 S2'
_chemical_formula_weight         781.17
_chemical_melting_point          ?

#==============================================================================
# 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                   7.2075(9)
_cell_length_b                   7.7416(9)
_cell_length_c                   21.258(3)
_cell_angle_alpha                82.579(9)
_cell_angle_beta                 88.358(10)
_cell_angle_gamma                73.252(7)
_cell_volume                     1126.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3414
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456.00
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_T_max  0.969

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

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            11522
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27
_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             5016
_reflns_number_gt                2757
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1798
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5016
_refine_ls_number_parameters     253
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0672P)²+0.3517P] 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         0.710
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
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 0.41220(10) 0.28230(10) 0.00152(4) 0.0464(3) Uani 1.0 2 d . . .
N1 N 0.1950(5) 0.0866(5) -0.21218(16) 0.0789(9) Uani 1.0 2 d . . .
N2 N -0.0224(4) 0.5637(4) -0.11568(14) 0.0692(8) Uani 1.0 2 d . . .
C1 C 0.0295(4) 0.1095(4) -0.05591(13) 0.0382(7) Uani 1.0 2 d . . .
C2 C 0.4244(4) -0.0577(4) 0.08089(14) 0.0401(7) Uani 1.0 2 d . . .
C3 C 0.4579(4) 0.0500(4) 0.02348(13) 0.0401(7) Uani 1.0 2 d . . .
C4 C -0.0484(4) 0.1889(4) 0.00061(14) 0.0411(7) Uani 1.0 2 d . . .
C5 C 0.0596(4) 0.2166(4) -0.11015(14) 0.0421(7) Uani 1.0 2 d . . .
C6 C 0.5117(4) 0.2431(4) -0.07301(13) 0.0393(7) Uani 1.0 2 d . . .
C7 C 0.0756(4) -0.0850(4) -0.05353(14) 0.0422(7) Uani 1.0 2 d . . .
C8 C 0.5293(4) 0.3771(4) -0.12229(14) 0.0459(7) Uani 1.0 2 d . . .
C9 C 0.6108(4) 0.3253(4) -0.17929(14) 0.0450(7) Uani 1.0 2 d . . .
C10 C 0.3418(4) -0.0074(5) 0.13851(14) 0.0475(7) Uani 1.0 2 d . . .
C11 C 0.1351(4) 0.1437(5) -0.16696(16) 0.0499(8) Uani 1.0 2 d . . .
C12 C 0.6320(5) 0.4617(5) -0.23434(15) 0.0579(9) Uani 1.0 2 d . . .
C13 C 0.0136(4) 0.4101(5) -0.11296(15) 0.0488(8) Uani 1.0 2 d . . .
C14 C 0.6731(4) 0.1396(5) -0.18582(14) 0.0494(8) Uani 1.0 2 d . . .
C15 C 0.2804(4) 0.6143(5) -0.26783(16) 0.0583(9) Uani 1.0 2 d . . .
C16 C -0.5522(5) 0.9959(5) -0.39998(17) 0.0664(10) Uani 1.0 2 d . . .
C17 C -0.4002(5) 0.9644(5) -0.34845(17) 0.0611(9) Uani 1.0 2 d . . .
C18 C 0.4748(5) 0.4952(5) -0.28531(15) 0.0590(9) Uani 1.0 2 d . . .
C19 C 0.1254(5) 0.6476(5) -0.31846(16) 0.0629(9) Uani 1.0 2 d . . .
C20 C -0.2127(5) 0.8211(5) -0.35851(17) 0.0637(9) Uani 1.0 2 d . . .
C21 C -0.0613(4) 0.7883(5) -0.30688(16) 0.0583(9) Uani 1.0 2 d . . .
C22 C -0.8944(5) 1.1741(6) -0.43882(18) 0.0705(10) Uani 1.0 2 d . . .
C23 C -0.7359(5) 1.1432(6) -0.38984(17) 0.0681(10) Uani 1.0 2 d . . .
C24 C -1.0786(5) 1.3150(6) -0.4256(2) 0.0860(13) Uani 1.0 2 d . . .
C25 C -1.2391(6) 1.3476(8) -0.4730(3) 0.1144(18) Uani 1.0 2 d . . .
H1 H -0.0802 0.3143 0.0002 0.0494 Uiso 1.0 2 calc R . .
H2 H 0.1251 -0.1394 -0.0893 0.0507 Uiso 1.0 2 calc R . .
H3 H 0.4865 0.4994 -0.1167 0.0551 Uiso 1.0 2 calc R . .
H4 H 0.2976 0.1146 0.1445 0.0570 Uiso 1.0 2 calc R . .
H5 H 0.7583 0.4182 -0.2532 0.0695 Uiso 1.0 2 calc R . .
H6 H 0.6253 0.5758 -0.2188 0.0695 Uiso 1.0 2 calc R . .
H7 H 0.7269 0.1049 -0.2241 0.0593 Uiso 1.0 2 calc R . .
H8 H 0.2945 0.7304 -0.2598 0.0699 Uiso 1.0 2 calc R . .
H9 H 0.2379 0.5580 -0.2288 0.0699 Uiso 1.0 2 calc R . .
H10 H -0.4976 1.0281 -0.4405 0.0796 Uiso 1.0 2 calc R . .
H11 H -0.5840 0.8832 -0.4020 0.0796 Uiso 1.0 2 calc R . .
H12 H -0.3718 1.0783 -0.3457 0.0733 Uiso 1.0 2 calc R . .
H13 H -0.4541 0.9292 -0.3081 0.0733 Uiso 1.0 2 calc R . .
H14 H 0.5170 0.5513 -0.3244 0.0708 Uiso 1.0 2 calc R . .
H15 H 0.4607 0.3790 -0.2932 0.0708 Uiso 1.0 2 calc R . .
H16 H 0.1767 0.6853 -0.3589 0.0755 Uiso 1.0 2 calc R . .
H17 H 0.0976 0.5337 -0.3217 0.0755 Uiso 1.0 2 calc R . .
H18 H -0.1583 0.8569 -0.3987 0.0764 Uiso 1.0 2 calc R . .
H19 H -0.2414 0.7076 -0.3617 0.0764 Uiso 1.0 2 calc R . .
H20 H -0.0338 0.9020 -0.3031 0.0700 Uiso 1.0 2 calc R . .
H21 H -0.1143 0.7499 -0.2668 0.0700 Uiso 1.0 2 calc R . .
H22 H -0.8469 1.2109 -0.4800 0.0846 Uiso 1.0 2 calc R . .
H23 H -0.9230 1.0599 -0.4409 0.0846 Uiso 1.0 2 calc R . .
H24 H -0.7036 1.2563 -0.3893 0.0817 Uiso 1.0 2 calc R . .
H25 H -0.7864 1.1129 -0.3484 0.0817 Uiso 1.0 2 calc R . .
H26 H -1.1246 1.2784 -0.3841 0.1033 Uiso 1.0 2 calc R . .
H27 H -1.0494 1.4290 -0.4237 0.1033 Uiso 1.0 2 calc R . .
H28 H -1.2719 1.2366 -0.4746 0.1373 Uiso 1.0 2 calc R . .
H29 H -1.1974 1.3885 -0.5141 0.1373 Uiso 1.0 2 calc R . .
H30 H -1.3506 1.4386 -0.4606 0.1373 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_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 1.735(3) yes . .
S1 C6 1.746(3) yes . .
N1 C11 1.132(5) yes . .
N2 C13 1.136(5) yes . .
C1 C4 1.446(4) yes . .
C1 C5 1.381(4) yes . .
C1 C7 1.440(4) yes . .
C2 C3 1.442(4) yes . .
C2 C6 1.407(4) yes . 2_655
C2 C10 1.398(5) yes . .
C3 C3 1.363(4) yes . 2_655
C4 C7 1.340(4) yes . 2_555
C5 C11 1.426(5) yes . .
C5 C13 1.431(5) yes . .
C6 C8 1.406(4) yes . .
C8 C9 1.387(5) yes . .
C9 C12 1.507(5) yes . .
C9 C14 1.401(5) yes . .
C10 C14 1.365(5) yes . 2_655
C12 C18 1.534(5) yes . .
C15 C18 1.505(4) yes . .
C15 C19 1.518(5) yes . .
C16 C17 1.518(5) yes . .
C16 C23 1.509(5) yes . .
C17 C20 1.511(4) yes . .
C19 C21 1.505(4) yes . .
C20 C21 1.515(5) yes . .
C22 C23 1.514(5) yes . .
C22 C24 1.502(5) yes . .
C24 C25 1.500(7) yes . .
C4 H1 0.930 no . .
C7 H2 0.930 no . .
C8 H3 0.930 no . .
C10 H4 0.930 no . .
C12 H5 0.970 no . .
C12 H6 0.970 no . .
C14 H7 0.930 no . .
C15 H8 0.970 no . .
C15 H9 0.970 no . .
C16 H10 0.970 no . .
C16 H11 0.970 no . .
C17 H12 0.970 no . .
C17 H13 0.970 no . .
C18 H14 0.970 no . .
C18 H15 0.970 no . .
C19 H16 0.970 no . .
C19 H17 0.970 no . .
C20 H18 0.970 no . .
C20 H19 0.970 no . .
C21 H20 0.970 no . .
C21 H21 0.970 no . .
C22 H22 0.970 no . .
C22 H23 0.970 no . .
C23 H24 0.970 no . .
C23 H25 0.970 no . .
C24 H26 0.970 no . .
C24 H27 0.970 no . .
C25 H28 0.960 no . .
C25 H29 0.960 no . .
C25 H30 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C3 S1 C6 90.27(14) yes . . .
C4 C1 C5 121.1(3) yes . . .
C4 C1 C7 117.7(3) yes . . .
C5 C1 C7 121.2(3) yes . . .
C3 C2 C6 109.6(3) yes . . 2_655
C3 C2 C10 131.3(3) yes . . .
C6 C2 C10 119.1(3) yes 2_655 . .
S1 C3 C2 133.1(3) yes . . .
S1 C3 C3 112.9(2) yes . . 2_655
C2 C3 C3 114.0(3) yes . . 2_655
C1 C4 C7 121.2(3) yes . . 2_555
C1 C5 C11 122.8(3) yes . . .
C1 C5 C13 121.5(3) yes . . .
C11 C5 C13 115.6(3) yes . . .
S1 C6 C2 113.3(2) yes . . 2_655
S1 C6 C8 125.9(3) yes . . .
C2 C6 C8 120.8(3) yes 2_655 . .
C1 C7 C4 121.1(3) yes . . 2_555
C6 C8 C9 119.5(3) yes . . .
C8 C9 C12 122.3(3) yes . . .
C8 C9 C14 118.5(3) yes . . .
C12 C9 C14 119.2(3) yes . . .
C2 C10 C14 119.1(3) yes . . 2_655
N1 C11 C5 179.7(4) yes . . .
C9 C12 C18 112.4(3) yes . . .
N2 C13 C5 179.4(4) yes . . .
C9 C14 C10 123.0(3) yes . . 2_655
C18 C15 C19 113.7(3) yes . . .
C17 C16 C23 113.7(4) yes . . .
C16 C17 C20 114.6(3) yes . . .
C12 C18 C15 113.8(3) yes . . .
C15 C19 C21 114.8(3) yes . . .
C17 C20 C21 114.8(3) yes . . .
C19 C21 C20 113.9(3) yes . . .
C23 C22 C24 114.0(4) yes . . .
C16 C23 C22 115.4(4) yes . . .
C22 C24 C25 115.3(4) yes . . .
C1 C4 H1 119.410 no . . .
C7 C4 H1 119.421 no 2_555 . .
C1 C7 H2 119.431 no . . .
C4 C7 H2 119.445 no 2_555 . .
C6 C8 H3 120.264 no . . .
C9 C8 H3 120.262 no . . .
C2 C10 H4 120.430 no . . .
C14 C10 H4 120.437 no 2_655 . .
C9 C12 H5 109.118 no . . .
C9 C12 H6 109.113 no . . .
C18 C12 H5 109.101 no . . .
C18 C12 H6 109.112 no . . .
H5 C12 H6 107.848 no . . .
C9 C14 H7 118.506 no . . .
C10 C14 H7 118.504 no 2_655 . .
C18 C15 H8 108.826 no . . .
C18 C15 H9 108.826 no . . .
C19 C15 H8 108.831 no . . .
C19 C15 H9 108.834 no . . .
H8 C15 H9 107.679 no . . .
C17 C16 H10 108.839 no . . .
C17 C16 H11 108.836 no . . .
C23 C16 H10 108.828 no . . .
C23 C16 H11 108.834 no . . .
H10 C16 H11 107.690 no . . .
C16 C17 H12 108.601 no . . .
C16 C17 H13 108.601 no . . .
C20 C17 H12 108.604 no . . .
C20 C17 H13 108.605 no . . .
H12 C17 H13 107.569 no . . .
C12 C18 H14 108.791 no . . .
C12 C18 H15 108.787 no . . .
C15 C18 H14 108.793 no . . .
C15 C18 H15 108.790 no . . .
H14 C18 H15 107.685 no . . .
C15 C19 H16 108.554 no . . .
C15 C19 H17 108.558 no . . .
C21 C19 H16 108.562 no . . .
C21 C19 H17 108.559 no . . .
H16 C19 H17 107.546 no . . .
C17 C20 H18 108.571 no . . .
C17 C20 H19 108.573 no . . .
C21 C20 H18 108.570 no . . .
C21 C20 H19 108.574 no . . .
H18 C20 H19 107.547 no . . .
C19 C21 H20 108.780 no . . .
C19 C21 H21 108.785 no . . .
C20 C21 H20 108.784 no . . .
C20 C21 H21 108.781 no . . .
H20 C21 H21 107.667 no . . .
C23 C22 H22 108.739 no . . .
C23 C22 H23 108.746 no . . .
C24 C22 H22 108.748 no . . .
C24 C22 H23 108.743 no . . .
H22 C22 H23 107.649 no . . .
C16 C23 H24 108.430 no . . .
C16 C23 H25 108.423 no . . .
C22 C23 H24 108.437 no . . .
C22 C23 H25 108.426 no . . .
H24 C23 H25 107.460 no . . .
C22 C24 H26 108.451 no . . .
C22 C24 H27 108.447 no . . .
C25 C24 H26 108.441 no . . .
C25 C24 H27 108.445 no . . .
H26 C24 H27 107.489 no . . .
C24 C25 H28 109.471 no . . .
C24 C25 H29 109.477 no . . .
C24 C25 H30 109.472 no . . .
H28 C25 H29 109.462 no . . .
H28 C25 H30 109.471 no . . .
H29 C25 H30 109.474 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 C2 0.73(18) no . . . 2_655
C3 S1 C6 C8 -179.7(2) no . . . .
C6 S1 C3 C2 179.7(3) no . . . .
C6 S1 C3 C3 -0.51(19) no . . . 2_655
C4 C1 C5 C11 -179.6(3) no . . . .
C4 C1 C5 C13 -0.6(4) no . . . .
C5 C1 C4 C7 -179.2(3) no . . . 2_555
C4 C1 C7 C4 -0.4(4) no . . . 2_555
C7 C1 C4 C7 0.4(4) no . . . 2_555
C5 C1 C7 C4 179.2(3) no . . . 2_555
C7 C1 C5 C11 0.7(4) no . . . .
C7 C1 C5 C13 179.8(3) no . . . .
C3 C2 C6 S1 0.8(3) no . . 2_655 2_655
C3 C2 C6 C8 -179.6(2) no . . 2_655 2_655
C6 C2 C3 S1 179.4(3) no 2_655 . . .
C6 C2 C3 C3 -0.4(3) no 2_655 . . 2_655
C3 C2 C10 C14 179.7(3) no . . . 2_655
C10 C2 C3 S1 0.2(5) no . . . .
C10 C2 C3 C3 -179.6(3) no . . . 2_655
C6 C2 C10 C14 0.6(4) no 2_655 . . 2_655
C10 C2 C6 S1 -179.9(2) no . . 2_655 2_655
C10 C2 C6 C8 -0.3(4) no . . 2_655 2_655
S1 C3 C3 S1 180(184305) no . . 2_655 2_655
S1 C3 C3 C2 0.2(3) no . . 2_655 2_655
C2 C3 C3 S1 -0.2(3) no . . 2_655 2_655
C2 C3 C3 C2 -180(184305) no . . 2_655 2_655
C1 C4 C7 C1 -0.4(4) no . . 2_555 2_555
S1 C6 C8 C9 -179.64(17) no . . . .
C2 C6 C8 C9 -0.1(4) no 2_655 . . .
C6 C8 C9 C12 179.3(3) no . . . .
C6 C8 C9 C14 0.1(4) no . . . .
C8 C9 C12 C18 -101.1(4) no . . . .
C8 C9 C14 C10 -0.4(4) no . . . 2_655
C12 C9 C14 C10 -179.6(3) no . . . 2_655
C14 C9 C12 C18 78.0(3) no . . . .
C2 C10 C14 C9 -0.7(5) no . . 2_655 2_655
C9 C12 C18 C15 76.4(4) no . . . .
C18 C15 C19 C21 -171.1(3) no . . . .
C19 C15 C18 C12 179.8(3) no . . . .
C17 C16 C23 C22 -177.7(3) no . . . .
C23 C16 C17 C20 -178.4(3) no . . . .
C16 C17 C20 C21 -179.5(3) no . . . .
C15 C19 C21 C20 179.2(3) no . . . .
C17 C20 C21 C19 -178.9(3) no . . . .
C23 C22 C24 C25 -179.5(3) no . . . .
C24 C22 C23 C16 177.1(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 C10 3.557(3) no . .
N1 C1 3.506(5) no . .
N1 C13 3.428(5) no . .
N2 C1 3.498(5) no . .
N2 C11 3.431(5) no . .
C1 C1 2.832(4) no . 2_555
C2 C9 2.809(4) no . 2_655
C4 C4 2.808(4) no . 2_555
C4 C13 2.876(5) no . .
C6 C14 2.747(4) no . .
C7 C7 2.812(5) no . 2_555
C7 C11 2.900(5) no . .
C8 C10 2.807(5) no . 2_655
C8 C18 3.472(5) no . .
C9 C15 3.212(4) no . .
C14 C18 3.239(4) no . .
S1 C4 3.597(3) no . .
N1 C10 3.584(5) no . 2_655
N2 C4 3.429(5) no . 2_565
N2 C7 3.425(5) no . 1_565
N2 C10 3.523(4) no . 2_565
C1 C2 3.473(4) no . 2_555
C1 C3 3.446(4) no . .
C1 C3 3.598(4) no . 2_655
C1 C6 3.590(4) no . 1_455
C1 C10 3.566(5) no . 2_555
C2 C1 3.473(4) no . 2_555
C2 C7 3.494(4) no . 2_555
C2 C11 3.559(4) no . 2_655
C3 C1 3.446(4) no . .
C3 C1 3.598(4) no . 2_655
C3 C4 3.523(4) no . .
C3 C7 3.533(4) no . 2_655
C4 S1 3.597(3) no . .
C4 N2 3.429(5) no . 2_565
C4 C3 3.523(4) no . .
C4 C6 3.468(4) no . 1_455
C5 C6 3.444(4) no . .
C5 C9 3.423(4) no . 1_455
C5 C14 3.488(5) no . 1_455
C6 C1 3.590(4) no . 1_655
C6 C4 3.468(4) no . 1_655
C6 C5 3.444(4) no . .
C6 C13 3.535(4) no . .
C7 N2 3.425(5) no . 1_545
C7 C2 3.494(4) no . 2_555
C7 C3 3.533(4) no . 2_655
C7 C10 3.401(4) no . 2_555
C8 C13 3.585(5) no . 1_655
C9 C5 3.423(4) no . 1_655
C9 C13 3.524(5) no . 1_655
C10 N1 3.584(5) no . 2_655
C10 N2 3.523(4) no . 2_565
C10 C1 3.566(5) no . 2_555
C10 C7 3.401(4) no . 2_555
C11 C2 3.559(4) no . 2_655
C11 C14 3.376(5) no . 1_455
C13 C6 3.535(4) no . .
C13 C8 3.585(5) no . 1_455
C13 C9 3.524(5) no . 1_455
C14 C5 3.488(5) no . 1_655
C14 C11 3.376(5) no . 1_655
S1 H3 2.9632 no . .
S1 H4 3.3262 no . .
N1 H2 3.0639 no . .
N2 H1 3.0248 no . .
C1 H1 3.2604 no . 2_555
C1 H2 3.2662 no . 2_555
C2 H3 3.2831 no . 2_655
C2 H7 3.2170 no . 2_655
C3 H4 2.8346 no . .
C4 H2 3.3119 no . .
C5 H1 2.6415 no . .
C5 H2 2.6387 no . .
C6 H4 3.2623 no . 2_655
C7 H1 3.3108 no . .
C8 H5 3.2224 no . .
C8 H6 2.6030 no . .
C8 H7 3.2294 no . .
C8 H9 3.0421 no . .
C9 H4 3.2654 no . 2_655
C9 H8 3.5606 no . .
C9 H9 2.9081 no . .
C9 H14 3.3286 no . .
C9 H15 2.6152 no . .
C11 H2 2.5850 no . .
C12 H3 2.7016 no . .
C12 H7 2.6286 no . .
C12 H8 2.7209 no . .
C12 H9 2.7235 no . .
C13 H1 2.5556 no . .
C14 H3 3.2420 no . .
C14 H5 2.6450 no . .
C14 H6 3.2783 no . .
C14 H15 2.9086 no . .
C15 H3 3.4775 no . .
C15 H5 3.3452 no . .
C15 H6 2.6445 no . .
C15 H20 2.7223 no . .
C15 H21 2.7340 no . .
C16 H18 2.7300 no . .
C16 H19 2.7232 no . .
C16 H22 2.7599 no . .
C16 H23 2.7209 no . .
C17 H20 2.7252 no . .
C17 H21 2.7396 no . .
C17 H24 2.7197 no . .
C17 H25 2.6880 no . .
C18 H3 3.5921 no . .
C18 H7 3.1745 no . .
C18 H16 2.6469 no . .
C18 H17 2.7702 no . .
C19 H14 2.7069 no . .
C19 H15 2.7095 no . .
C19 H18 2.7001 no . .
C19 H19 2.7148 no . .
C20 H10 2.7224 no . .
C20 H11 2.7448 no . .
C20 H16 2.6989 no . .
C20 H17 2.7106 no . .
C21 H8 2.6738 no . .
C21 H9 2.7948 no . .
C21 H12 2.7312 no . .
C21 H13 2.7245 no . .
C22 H10 2.7563 no . .
C22 H11 2.7255 no . .
C22 H28 2.7351 no . .
C22 H29 2.7405 no . .
C22 H30 3.3441 no . .
C23 H12 2.6981 no . .
C23 H13 2.7208 no . .
C23 H26 2.6991 no . .
C23 H27 2.7059 no . .
C24 H24 2.7250 no . .
C24 H25 2.6852 no . .
C25 H22 2.7250 no . .
C25 H23 2.7182 no . .
H1 H2 2.2540 no . 2_555
H3 H5 3.4770 no . .
H3 H6 2.4390 no . .
H3 H8 3.4317 no . .
H3 H9 2.9309 no . .
H4 H7 2.2796 no . 2_655
H5 H7 2.4971 no . .
H5 H8 3.5096 no . .
H5 H14 2.2565 no . .
H5 H15 2.4416 no . .
H6 H7 3.5217 no . .
H6 H8 2.4654 no . .
H6 H9 2.8496 no . .
H6 H14 2.4450 no . .
H6 H15 2.8285 no . .
H7 H15 2.7111 no . .
H8 H14 2.3375 no . .
H8 H15 2.8129 no . .
H8 H16 2.3969 no . .
H8 H17 2.8170 no . .
H8 H20 2.4919 no . .
H8 H21 2.9136 no . .
H9 H14 2.8129 no . .
H9 H15 2.3355 no . .
H9 H16 2.8166 no . .
H9 H17 2.2978 no . .
H9 H20 3.0839 no . .
H9 H21 2.6341 no . .
H10 H12 2.3560 no . .
H10 H13 2.8211 no . .
H10 H18 2.5460 no . .
H10 H19 2.9731 no . .
H10 H22 2.6087 no . .
H10 H23 3.0040 no . .
H10 H24 2.3242 no . .
H10 H25 2.8122 no . .
H11 H12 2.8210 no . .
H11 H13 2.3376 no . .
H11 H18 3.0183 no . .
H11 H19 2.5628 no . .
H11 H22 3.0170 no . .
H11 H23 2.5340 no . .
H11 H24 2.8124 no . .
H11 H25 2.3495 no . .
H12 H18 2.3352 no . .
H12 H19 2.8135 no . .
H12 H20 2.5506 no . .
H12 H21 3.0127 no . .
H12 H24 2.5255 no . .
H12 H25 2.9240 no . .
H13 H18 2.8134 no . .
H13 H19 2.3408 no . .
H13 H20 2.9798 no . .
H13 H21 2.5589 no . .
H13 H24 3.0079 no . .
H13 H25 2.5161 no . .
H14 H16 2.4634 no . .
H14 H17 3.0634 no . .
H15 H16 2.8766 no . .
H15 H17 2.5975 no . .
H16 H18 2.5075 no . .
H16 H19 2.9701 no . .
H16 H20 2.3383 no . .
H16 H21 2.8100 no . .
H17 H18 2.9654 no . .
H17 H19 2.5358 no . .
H17 H20 2.8100 no . .
H17 H21 2.3288 no . .
H18 H20 2.3493 no . .
H18 H21 2.8181 no . .
H19 H20 2.8183 no . .
H19 H21 2.3375 no . .
H22 H24 2.3250 no . .
H22 H25 2.8154 no . .
H22 H26 2.8068 no . .
H22 H27 2.3272 no . .
H22 H28 3.0118 no . .
H22 H29 2.5774 no . .
H22 H30 3.5880 no . .
H23 H24 2.8156 no . .
H23 H25 2.3572 no . .
H23 H26 2.3328 no . .
H23 H27 2.8068 no . .
H23 H28 2.5644 no . .
H23 H29 3.0096 no . .
H23 H30 3.5805 no . .
H24 H26 2.9892 no . .
H24 H27 2.5427 no . .
H25 H26 2.4928 no . .
H25 H27 2.9381 no . .
H26 H28 2.3261 no . .
H26 H29 2.8024 no . .
H26 H30 2.3025 no . .
H27 H28 2.8025 no . .
H27 H29 2.3220 no . .
H27 H30 2.3067 no . .
S1 H1 3.4864 no . .
S1 H1 3.3389 no . 2_565
S1 H3 3.3565 no . 2_665
N1 H5 3.4903 no . 1_455
N1 H7 3.3513 no . 1_455
N1 H8 2.9466 no . 1_545
N1 H13 3.2576 no . 1_645
N1 H20 3.2794 no . 1_545
N1 H25 2.8785 no . 1_645
N2 H1 2.9270 no . 2_565
N2 H2 2.9153 no . 1_565
N2 H3 3.5567 no . .
N2 H4 2.7093 no . 2_565
N2 H6 3.3758 no . 1_455
N2 H9 3.0043 no . .
N2 H21 3.3485 no . .
C6 H1 3.5772 no . 1_655
C7 H4 3.4347 no . 2_555
C10 H2 3.3766 no . 2_555
C11 H5 3.3481 no . 1_455
C11 H7 3.3214 no . 1_455
C11 H9 3.5763 no . .
C12 H19 3.3636 no . 1_655
C12 H21 3.2681 no . 1_655
C13 H1 3.5362 no . 2_565
C13 H5 3.5329 no . 1_455
C13 H6 3.4774 no . 1_455
C13 H9 3.1781 no . .
C14 H12 3.5276 no . 1_645
C14 H13 3.5139 no . 1_645
C14 H20 3.5651 no . 1_645
C14 H21 3.5976 no . 1_645
C15 H11 3.5915 no . 1_655
C15 H13 3.5206 no . 1_655
C16 H10 3.4226 no . 2_474
C16 H14 3.5075 no . 1_455
C16 H16 3.5254 no . 1_455
C16 H28 3.3606 no . 1_655
C17 H7 3.2345 no . 1_465
C17 H8 3.5848 no . 1_455
C17 H14 3.3921 no . 1_455
C17 H15 3.4258 no . 1_465
C17 H26 3.5565 no . 1_655
C17 H28 3.4655 no . 1_655
C18 H11 3.5714 no . 1_655
C18 H12 3.4952 no . 1_645
C18 H13 3.5135 no . 1_655
C18 H19 3.2532 no . 1_655
C18 H24 3.5431 no . 1_645
C19 H11 3.4662 no . 1_655
C19 H24 3.4475 no . 1_645
C19 H27 3.4389 no . 1_645
C20 H14 3.2494 no . 1_455
C20 H22 3.4786 no . 2_474
C20 H23 3.4676 no . 1_655
C20 H27 3.3846 no . 1_645
C21 H5 3.5240 no . 1_455
C21 H6 3.5232 no . 1_455
C21 H7 3.1993 no . 1_465
C22 H18 3.5263 no . 1_455
C22 H18 3.4964 no . 2_474
C23 H15 3.4907 no . 1_465
C23 H17 3.4088 no . 1_465
C23 H20 3.5621 no . 1_455
C24 H12 3.4542 no . 1_455
C24 H17 3.4233 no . 1_465
C24 H19 3.3726 no . 1_465
C24 H29 3.5492 no . 2_384
C25 H10 3.4943 no . 1_455
C25 H12 3.4829 no . 1_455
C25 H30 3.2088 no . 2_284
H1 S1 3.4864 no . .
H1 S1 3.3389 no . 2_565
H1 N2 2.9270 no . 2_565
H1 C6 3.5772 no . 1_455
H1 C13 3.5362 no . 2_565
H1 H1 3.3929 no . 2_565
H2 N2 2.9153 no . 1_545
H2 C10 3.3766 no . 2_555
H2 H3 3.3280 no . 1_545
H2 H4 3.2410 no . 2_555
H3 S1 3.3565 no . 2_665
H3 N2 3.5567 no . .
H3 H2 3.3280 no . 1_565
H4 N2 2.7093 no . 2_565
H4 C7 3.4347 no . 2_555
H4 H2 3.2410 no . 2_555
H4 H6 3.2165 no . 2_665
H4 H21 3.0519 no . 2_565
H5 N1 3.4903 no . 1_655
H5 C11 3.3481 no . 1_655
H5 C13 3.5329 no . 1_655
H5 C21 3.5240 no . 1_655
H5 H17 3.1015 no . 1_655
H5 H19 3.0006 no . 1_655
H5 H21 2.9452 no . 1_655
H5 H26 3.1207 no . 1_745
H6 N2 3.3758 no . 1_655
H6 C13 3.4774 no . 1_655
H6 C21 3.5232 no . 1_655
H6 H4 3.2165 no . 2_665
H6 H13 3.0387 no . 1_655
H6 H19 3.2836 no . 1_655
H6 H21 2.7152 no . 1_655
H7 N1 3.3513 no . 1_655
H7 C11 3.3214 no . 1_655
H7 C17 3.2345 no . 1_645
H7 C21 3.1993 no . 1_645
H7 H12 2.7476 no . 1_645
H7 H13 2.9200 no . 1_645
H7 H20 2.6861 no . 1_645
H7 H21 2.9084 no . 1_645
H8 N1 2.9466 no . 1_565
H8 C17 3.5848 no . 1_655
H8 H11 3.2893 no . 1_655
H8 H13 2.7925 no . 1_655
H8 H25 3.2068 no . 1_655
H9 N2 3.0043 no . .
H9 C11 3.5763 no . .
H9 C13 3.1781 no . .
H10 C16 3.4226 no . 2_474
H10 C25 3.4943 no . 1_655
H10 H10 2.6236 no . 2_474
H10 H11 3.3994 no . 2_474
H10 H22 3.2189 no . 2_474
H10 H28 2.6309 no . 1_655
H11 C15 3.5915 no . 1_455
H11 C18 3.5714 no . 1_455
H11 C19 3.4662 no . 1_455
H11 H8 3.2893 no . 1_455
H11 H10 3.3994 no . 2_474
H11 H14 2.7832 no . 1_455
H11 H16 2.6884 no . 1_455
H11 H28 3.1875 no . 2_374
H12 C14 3.5276 no . 1_465
H12 C18 3.4952 no . 1_465
H12 C24 3.4542 no . 1_655
H12 C25 3.4829 no . 1_655
H12 H7 2.7476 no . 1_465
H12 H15 2.6635 no . 1_465
H12 H26 2.7241 no . 1_655
H12 H28 3.0105 no . 1_655
H12 H30 3.4981 no . 1_655
H13 N1 3.2576 no . 1_465
H13 C14 3.5139 no . 1_465
H13 C15 3.5206 no . 1_455
H13 C18 3.5135 no . 1_455
H13 H6 3.0387 no . 1_455
H13 H7 2.9200 no . 1_465
H13 H8 2.7925 no . 1_455
H13 H14 3.0560 no . 1_455
H13 H15 3.4123 no . 1_465
H14 C16 3.5075 no . 1_655
H14 C17 3.3921 no . 1_655
H14 C20 3.2494 no . 1_655
H14 H11 2.7832 no . 1_655
H14 H13 3.0560 no . 1_655
H14 H19 2.4522 no . 1_655
H14 H24 3.5609 no . 1_645
H14 H26 3.1788 no . 1_745
H14 H30 3.1722 no . 1_745
H15 C17 3.4258 no . 1_645
H15 C23 3.4907 no . 1_645
H15 H12 2.6635 no . 1_645
H15 H13 3.4123 no . 1_645
H15 H24 2.7870 no . 1_645
H15 H25 3.4128 no . 1_645
H15 H26 3.4627 no . 1_745
H16 C16 3.5254 no . 1_655
H16 H11 2.6884 no . 1_655
H16 H23 3.0869 no . 1_655
H16 H24 3.3263 no . 1_645
H16 H25 3.4326 no . 1_655
H16 H27 3.3450 no . 1_645
H16 H28 3.5923 no . 2_474
H16 H29 2.8222 no . 2_474
H17 C23 3.4088 no . 1_645
H17 C24 3.4233 no . 1_645
H17 H5 3.1015 no . 1_455
H17 H24 2.7637 no . 1_645
H17 H25 3.2423 no . 1_645
H17 H26 3.2945 no . 1_645
H17 H27 2.7500 no . 1_645
H17 H29 3.5541 no . 2_474
H18 C22 3.5263 no . 1_655
H18 C22 3.4964 no . 2_474
H18 H22 2.6947 no . 2_474
H18 H23 2.6906 no . 1_655
H18 H23 3.4536 no . 2_474
H18 H26 3.3949 no . 1_655
H18 H27 3.2872 no . 1_645
H18 H28 3.0629 no . 1_655
H18 H29 3.3847 no . 2_474
H19 C12 3.3636 no . 1_455
H19 C18 3.2532 no . 1_455
H19 C24 3.3726 no . 1_645
H19 H5 3.0006 no . 1_455
H19 H6 3.2836 no . 1_455
H19 H14 2.4522 no . 1_455
H19 H22 3.4182 no . 2_474
H19 H26 3.2784 no . 1_645
H19 H27 2.6857 no . 1_645
H19 H30 3.3974 no . 1_645
H20 N1 3.2794 no . 1_565
H20 C14 3.5651 no . 1_465
H20 C23 3.5621 no . 1_655
H20 H7 2.6861 no . 1_465
H20 H23 3.1958 no . 1_655
H20 H25 2.8188 no . 1_655
H20 H26 3.0903 no . 1_655
H21 N2 3.3485 no . .
H21 C12 3.2681 no . 1_455
H21 C14 3.5976 no . 1_465
H21 H4 3.0519 no . 2_565
H21 H5 2.9452 no . 1_455
H21 H6 2.7152 no . 1_455
H21 H7 2.9084 no . 1_465
H22 C20 3.4786 no . 2_474
H22 H10 3.2189 no . 2_474
H22 H18 2.6947 no . 2_474
H22 H19 3.4182 no . 2_474
H22 H27 3.1511 no . 2_384
H22 H28 3.5736 no . 2_374
H22 H29 3.1940 no . 2_384
H22 H30 3.4953 no . 2_384
H23 C20 3.4676 no . 1_455
H23 H16 3.0869 no . 1_455
H23 H18 2.6906 no . 1_455
H23 H18 3.4536 no . 2_474
H23 H20 3.1958 no . 1_455
H23 H23 3.1245 no . 2_374
H23 H28 3.0867 no . 2_374
H23 H29 3.5770 no . 2_374
H24 C18 3.5431 no . 1_465
H24 C19 3.4475 no . 1_465
H24 H14 3.5609 no . 1_465
H24 H15 2.7870 no . 1_465
H24 H16 3.3263 no . 1_465
H24 H17 2.7637 no . 1_465
H24 H28 3.5312 no . 1_655
H24 H29 3.1279 no . 2_384
H24 H30 3.4725 no . 1_655
H25 N1 2.8785 no . 1_465
H25 H8 3.2068 no . 1_455
H25 H15 3.4128 no . 1_465
H25 H16 3.4326 no . 1_455
H25 H17 3.2423 no . 1_465
H25 H20 2.8188 no . 1_455
H26 C17 3.5565 no . 1_455
H26 H5 3.1207 no . 1_365
H26 H12 2.7241 no . 1_455
H26 H14 3.1788 no . 1_365
H26 H15 3.4627 no . 1_365
H26 H17 3.2945 no . 1_465
H26 H18 3.3949 no . 1_455
H26 H19 3.2784 no . 1_465
H26 H20 3.0903 no . 1_455
H27 C19 3.4389 no . 1_465
H27 C20 3.3846 no . 1_465
H27 H16 3.3450 no . 1_465
H27 H17 2.7500 no . 1_465
H27 H18 3.2872 no . 1_465
H27 H19 2.6857 no . 1_465
H27 H22 3.1511 no . 2_384
H27 H27 3.4109 no . 2_384
H27 H29 2.7824 no . 2_384
H28 C16 3.3606 no . 1_455
H28 C17 3.4655 no . 1_455
H28 H10 2.6309 no . 1_455
H28 H11 3.1875 no . 2_374
H28 H12 3.0105 no . 1_455
H28 H16 3.5923 no . 2_474
H28 H18 3.0629 no . 1_455
H28 H22 3.5736 no . 2_374
H28 H23 3.0867 no . 2_374
H28 H24 3.5312 no . 1_455
H28 H30 3.3168 no . 2_284
H29 C24 3.5492 no . 2_384
H29 H16 2.8222 no . 2_474
H29 H17 3.5541 no . 2_474
H29 H18 3.3847 no . 2_474
H29 H22 3.1940 no . 2_384
H29 H23 3.5770 no . 2_374
H29 H24 3.1279 no . 2_384
H29 H27 2.7824 no . 2_384
H29 H30 3.1773 no . 2_284
H30 C25 3.2088 no . 2_284
H30 H12 3.4981 no . 1_455
H30 H14 3.1722 no . 1_365
H30 H19 3.3974 no . 1_465
H30 H22 3.4953 no . 2_384
H30 H24 3.4725 no . 1_455
H30 H28 3.3168 no . 2_284
H30 H29 3.1773 no . 2_284
H30 H30 2.6396 no . 2_284

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

#==============================================================================
# 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        C12BTBT-TCNQ
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
