# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2_7-dihexyl-diFIDT-diNCN
_database_code_depnum_ccdc_archive 'CCDC 2050898'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2021-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 F2 N4 S2'
_chemical_formula_sum            'C30 H28 F2 N4 S2'
_chemical_formula_weight         546.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   4.70133(12)
_cell_length_b                   16.7253(7)
_cell_length_c                   16.7198(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.105(2)
_cell_angle_gamma                90
_cell_volume                     1304.60(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2186
_cell_measurement_theta_min      9.5490
_cell_measurement_theta_max      73.0230

_exptl_crystal_description       'platy needles'
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    2.199
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            4504
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.753
_diffrn_reflns_theta_max         73.405
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4504
_reflns_number_gt                3845
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1640P)²+0.0511P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4504
_refine_ls_number_parameters     174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.2202
_refine_ls_wR_factor_gt          0.1935
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.47237(15) 0.82055(5) 0.38514(5) 0.0284(3) Uani 1 1 d . . . . .
C2 C 0.7160(6) 0.7666(2) 0.4517(2) 0.0286(7) Uani 1 1 d . . . . .
C3 C 0.7185(6) 0.7923(2) 0.5297(2) 0.0295(7) Uani 1 1 d . . . . .
H3A H 0.837693 0.770438 0.574449 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5206(6) 0.8556(2) 0.53531(19) 0.0274(7) Uani 1 1 d . . . . .
C5 C 0.4210(6) 0.9070(2) 0.59704(19) 0.0267(7) Uani 1 1 d . . . . .
C6 C 0.1950(6) 0.9589(2) 0.55426(19) 0.0256(7) Uani 1 1 d . . . . .
C7 C 0.0248(6) 1.0178(2) 0.5826(2) 0.0264(7) Uani 1 1 d . . . . .
F7 F 0.0418(4) 1.03504(13) 0.66162(11) 0.0333(5) Uani 1 1 d . . . . .
C8 C 0.1706(6) 0.9412(2) 0.47110(19) 0.0253(7) Uani 1 1 d . . . . .
C9 C 0.3724(6) 0.8766(2) 0.46166(19) 0.0271(7) Uani 1 1 d . . . . .
C10 C 0.8785(7) 0.6976(2) 0.4219(2) 0.0318(7) Uani 1 1 d . . . . .
H10A H 1.064424 0.692113 0.456381 0.038 Uiso 1 1 calc R U . . .
H10B H 0.918870 0.709078 0.366338 0.038 Uiso 1 1 calc R U . . .
C11 C 0.7143(6) 0.6187(2) 0.4223(2) 0.0285(7) Uani 1 1 d . . . . .
H11A H 0.681762 0.605950 0.478308 0.034 Uiso 1 1 calc R U . . .
H11B H 0.524696 0.624936 0.389895 0.034 Uiso 1 1 calc R U . . .
C12 C 0.8739(6) 0.5496(2) 0.3885(2) 0.0306(7) Uani 1 1 d . . . . .
H12A H 0.933804 0.566099 0.336257 0.037 Uiso 1 1 calc R U . . .
H12B H 1.049514 0.538183 0.425858 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6969(7) 0.4736(2) 0.3762(2) 0.0328(8) Uani 1 1 d . . . . .
H13A H 0.520780 0.485206 0.339147 0.039 Uiso 1 1 calc R U . . .
H13B H 0.637794 0.457073 0.428554 0.039 Uiso 1 1 calc R U . . .
C14 C 0.8544(7) 0.4043(2) 0.3420(2) 0.0340(8) Uani 1 1 d . . . . .
H14A H 1.024552 0.390535 0.380517 0.041 Uiso 1 1 calc R U . . .
H14B H 0.923017 0.421705 0.291126 0.041 Uiso 1 1 calc R U . . .
C15 C 0.6691(9) 0.3296(3) 0.3255(3) 0.0480(10) Uani 1 1 d . . . . .
H15A H 0.496126 0.343121 0.289102 0.072 Uiso 1 1 calc R U . . .
H15B H 0.614657 0.309047 0.376324 0.072 Uiso 1 1 calc R U . . .
H15C H 0.777931 0.288583 0.300352 0.072 Uiso 1 1 calc R U . . .
N16 N 0.4996(6) 0.9128(2) 0.67378(17) 0.0325(7) Uani 1 1 d . . . . .
C17 C 0.7094(8) 0.8638(3) 0.7071(2) 0.0364(8) Uani 1 1 d . . . . .
N18 N 0.8868(8) 0.8259(3) 0.7418(2) 0.0485(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C9 1.698(3) . ?
S1 C2 1.746(3) . ?
C2 C3 1.372(5) . ?
C2 C10 1.503(5) . ?
C3 C4 1.421(5) . ?
C4 C9 1.383(4) . ?
C4 C5 1.464(4) . ?
C5 N16 1.294(4) . ?
C5 C6 1.485(5) . ?
C6 C7 1.389(4) . ?
C6 C8 1.412(4) . ?
C7 F7 1.345(4) . ?
C7 C8 1.385(5) 3_576 ?
C8 C9 1.460(5) . ?
C10 C11 1.529(5) . ?
C11 C12 1.524(5) . ?
C12 C13 1.520(5) . ?
C13 C14 1.524(5) . ?
C14 C15 1.529(5) . ?
N16 C17 1.349(5) . ?
C17 N18 1.147(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 S1 C2 91.46(16) . . ?
C3 C2 C10 127.6(3) . . ?
C3 C2 S1 111.9(2) . . ?
C10 C2 S1 120.4(3) . . ?
C2 C3 C4 111.5(3) . . ?
C9 C4 C3 113.1(3) . . ?
C9 C4 C5 108.0(3) . . ?
C3 C4 C5 138.9(3) . . ?
N16 C5 C4 131.8(3) . . ?
N16 C5 C6 122.2(3) . . ?
C4 C5 C6 106.0(3) . . ?
C7 C6 C8 120.3(3) . . ?
C7 C6 C5 131.2(3) . . ?
C8 C6 C5 108.5(3) . . ?
F7 C7 C8 119.0(3) . 3_576 ?
F7 C7 C6 121.4(3) . . ?
C8 C7 C6 119.6(3) 3_576 . ?
C7 C8 C6 120.1(3) 3_576 . ?
C7 C8 C9 133.2(3) 3_576 . ?
C6 C8 C9 106.7(3) . . ?
C4 C9 C8 110.7(3) . . ?
C4 C9 S1 112.0(3) . . ?
C8 C9 S1 137.2(3) . . ?
C2 C10 C11 112.6(3) . . ?
C12 C11 C10 112.4(2) . . ?
C13 C12 C11 113.5(3) . . ?
C12 C13 C14 113.8(3) . . ?
C13 C14 C15 113.4(3) . . ?
C5 N16 C17 117.9(3) . . ?
N18 C17 N16 173.7(4) . . ?

_refine_diff_density_max         0.615
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_3_8-dihexyl-diFIDT-diNCN
_database_code_depnum_ccdc_archive 'CCDC 2050899'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2021-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 F2 N4 S2'
_chemical_formula_sum            'C30 H28 F2 N4 S2'
_chemical_formula_weight         546.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.6926(6)
_cell_length_b                   8.4797(19)
_cell_length_c                   17.028(3)
_cell_angle_alpha                78.265(17)
_cell_angle_beta                 88.149(12)
_cell_angle_gamma                75.301(14)
_cell_volume                     641.6(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    751
_cell_measurement_theta_min      5.2750
_cell_measurement_theta_max      73.3010

_exptl_crystal_description       needles
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             286
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    2.236
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            3421
_diffrn_reflns_av_unetI/netI     0.0995
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         5.307
_diffrn_reflns_theta_max         73.579
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             2401
_reflns_number_gt                1767
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0866P)²+0.0084P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2401
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1839
_refine_ls_wR_factor_gt          0.1615
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.43485(19) 0.00193(11) 0.11359(5) 0.0338(3) Uani 1 1 d . . . . .
C2 C 0.6772(8) -0.0109(5) 0.1897(2) 0.0341(7) Uani 1 1 d . . . . .
H2A H 0.785729 -0.114195 0.220242 0.041 Uiso 1 1 calc R U . . .
C3 C 0.7018(7) 0.1393(4) 0.2029(2) 0.0304(7) Uani 1 1 d . . . . .
C4 C 0.5152(7) 0.2709(4) 0.1471(2) 0.0289(7) Uani 1 1 d . . . . .
C5 C 0.4307(7) 0.4539(4) 0.12413(19) 0.0273(7) Uani 1 1 d . . . . .
C6 C 0.2024(7) 0.4963(5) 0.05828(19) 0.0295(7) Uani 1 1 d . . . . .
C7 C 0.0438(7) 0.6491(4) 0.01660(19) 0.0275(6) Uani 1 1 d . . . . .
F7 F 0.0771(5) 0.7926(3) 0.02968(13) 0.0346(5) Uani 1 1 d . . . . .
C8 C 0.1610(7) 0.3467(4) 0.04252(19) 0.0274(7) Uani 1 1 d . . . . .
C9 C 0.3551(7) 0.2137(4) 0.0964(2) 0.0293(7) Uani 1 1 d . . . . .
C10 C 0.8796(8) 0.1520(5) 0.2720(2) 0.0316(7) Uani 1 1 d . . . . .
H10A H 0.990226 0.237486 0.253833 0.038 Uiso 1 1 calc R U . . .
H10B H 1.024299 0.044094 0.290848 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6814(8) 0.1985(5) 0.3422(2) 0.0341(7) Uani 1 1 d . . . . .
H11A H 0.531022 0.303610 0.322428 0.041 Uiso 1 1 calc R U . . .
H11B H 0.577221 0.110430 0.361534 0.041 Uiso 1 1 calc R U . . .
C12 C 0.8537(8) 0.2198(5) 0.4121(2) 0.0342(7) Uani 1 1 d . . . . .
H12A H 0.935933 0.317608 0.394789 0.041 Uiso 1 1 calc R U . . .
H12B H 1.020594 0.120389 0.427356 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6616(8) 0.2433(5) 0.4852(2) 0.0359(8) Uani 1 1 d . . . . .
H13A H 0.489085 0.338932 0.468915 0.043 Uiso 1 1 calc R U . . .
H13B H 0.587352 0.142907 0.503793 0.043 Uiso 1 1 calc R U . . .
C14 C 0.8220(9) 0.2735(5) 0.5549(2) 0.0376(8) Uani 1 1 d . . . . .
H14A H 0.892432 0.375383 0.536873 0.045 Uiso 1 1 calc R U . . .
H14B H 0.996631 0.178991 0.570742 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6281(10) 0.2932(6) 0.6277(2) 0.0444(9) Uani 1 1 d . . . . .
H15A H 0.456355 0.387737 0.612584 0.067 Uiso 1 1 calc R U . . .
H15B H 0.741329 0.312954 0.670424 0.067 Uiso 1 1 calc R U . . .
H15C H 0.562215 0.191440 0.646750 0.067 Uiso 1 1 calc R U . . .
N16 N 0.5178(7) 0.5720(4) 0.14514(17) 0.0304(6) Uani 1 1 d . . . . .
C17 C 0.7300(8) 0.5473(4) 0.2001(2) 0.0316(7) Uani 1 1 d . . . . .
N18 N 0.9120(8) 0.5494(5) 0.2440(2) 0.0415(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C9 1.704(4) . ?
S1 C2 1.720(4) . ?
C2 C3 1.370(5) . ?
C3 C4 1.429(5) . ?
C3 C10 1.501(5) . ?
C4 C9 1.393(5) . ?
C4 C5 1.473(5) . ?
C5 N16 1.288(5) . ?
C5 C6 1.501(5) . ?
C6 C7 1.381(5) . ?
C6 C8 1.409(5) . ?
C7 F7 1.328(4) . ?
C7 C8 1.403(5) 2_565 ?
C8 C9 1.433(5) . ?
C10 C11 1.543(5) . ?
C11 C12 1.525(5) . ?
C12 C13 1.530(5) . ?
C13 C14 1.522(5) . ?
C14 C15 1.525(6) . ?
N16 C17 1.337(5) . ?
C17 N18 1.159(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 S1 C2 90.35(17) . . ?
C3 C2 S1 114.9(3) . . ?
C2 C3 C4 109.4(3) . . ?
C2 C3 C10 122.0(3) . . ?
C4 C3 C10 128.3(3) . . ?
C9 C4 C3 113.0(3) . . ?
C9 C4 C5 106.3(3) . . ?
C3 C4 C5 140.7(3) . . ?
N16 C5 C4 134.7(3) . . ?
N16 C5 C6 119.2(3) . . ?
C4 C5 C6 106.0(3) . . ?
C7 C6 C8 121.2(3) . . ?
C7 C6 C5 130.4(3) . . ?
C8 C6 C5 108.4(3) . . ?
F7 C7 C6 123.0(3) . . ?
F7 C7 C8 118.4(3) . 2_565 ?
C6 C7 C8 118.7(3) . 2_565 ?
C7 C8 C6 120.1(3) 2_565 . ?
C7 C8 C9 133.2(3) 2_565 . ?
C6 C8 C9 106.7(3) . . ?
C4 C9 C8 112.6(3) . . ?
C4 C9 S1 112.3(3) . . ?
C8 C9 S1 135.1(3) . . ?
C3 C10 C11 111.5(3) . . ?
C12 C11 C10 112.9(3) . . ?
C11 C12 C13 112.2(3) . . ?
C14 C13 C12 113.8(3) . . ?
C13 C14 C15 112.8(3) . . ?
C5 N16 C17 124.0(3) . . ?
N18 C17 N16 170.4(4) . . ?

_refine_diff_density_max         0.564
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.091

