# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_vippn_mt_bisthphfrnptz_run3
_database_code_depnum_ccdc_archive 'CCDC 1972793'
loop_
_audit_author_name
_audit_author_address
'Phattananawee Nalaoh'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2019-12-18 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_audit_creation_date             2019-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
4,9-bis(5-(5-hexylthiophen-2-yl)furan-2-yl)naphtho[2,3-c][1,2,5]thiadiazole
_chemical_formula_moiety         'C38 H38 N2 O2 S3'
_chemical_formula_sum            'C38 H38 N2 O2 S3'
_chemical_formula_weight         650.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   7.9181(8)
_cell_length_b                   25.263(2)
_cell_length_c                   16.5549(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.076(3)
_cell_angle_gamma                90
_cell_volume                     3309.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9440
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1676 before and 0.0734 after correction.
The Ratio of minimum to maximum transmission is 0.8931.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            72401
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.462
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5265
_reflns_number_total             8215
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0043(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         8215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+0.8775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1134
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C18(H18A,
 H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.24160(7) 0.09802(2) 0.45158(3) 0.04679(14) Uani 1 1 d . . . . .
S2 S 0.34437(7) 0.52262(2) 0.58480(3) 0.05194(15) Uani 1 1 d . . . . .
S3 S -0.02693(7) 0.36289(2) 0.14007(3) 0.05237(16) Uani 1 1 d . . . . .
O1 O 0.17921(16) 0.18470(4) 0.33758(7) 0.0401(3) Uani 1 1 d . . . . .
O2 O 0.20580(17) 0.46863(4) 0.43521(7) 0.0440(3) Uani 1 1 d . . . . .
N2 N 0.0207(2) 0.40215(6) 0.21309(9) 0.0467(4) Uani 1 1 d . . . . .
N3 N 0.0315(2) 0.30692(6) 0.17712(8) 0.0450(4) Uani 1 1 d . . . . .
C1 C 0.3221(4) -0.20880(11) 0.74173(19) 0.1014(10) Uani 1 1 d . . . . .
H1A H 0.208483 -0.219039 0.726681 0.152 Uiso 1 1 calc GR . . . .
H1B H 0.347525 -0.219317 0.796546 0.152 Uiso 1 1 calc GR . . . .
H1C H 0.399240 -0.225753 0.706558 0.152 Uiso 1 1 calc GR . . . .
C2 C 0.3393(4) -0.14945(10) 0.73448(15) 0.0788(7) Uani 1 1 d . . . . .
H2A H 0.263649 -0.132688 0.771527 0.095 Uiso 1 1 calc R . . . .
H2B H 0.453852 -0.139426 0.750651 0.095 Uiso 1 1 calc R . . . .
C3 C 0.3006(3) -0.12906(8) 0.65094(13) 0.0586(6) Uani 1 1 d . . . . .
H3A H 0.187083 -0.140008 0.634410 0.070 Uiso 1 1 calc R . . . .
H3B H 0.377939 -0.145378 0.614259 0.070 Uiso 1 1 calc R . . . .
C4 C 0.3129(3) -0.06960(8) 0.64243(12) 0.0557(5) Uani 1 1 d . . . . .
H4A H 0.427326 -0.058604 0.657136 0.067 Uiso 1 1 calc R . . . .
H4B H 0.237837 -0.053093 0.679997 0.067 Uiso 1 1 calc R . . . .
C5 C 0.2682(3) -0.05008(7) 0.55799(12) 0.0523(5) Uani 1 1 d . . . . .
H5A H 0.343023 -0.066579 0.520307 0.063 Uiso 1 1 calc R . . . .
H5B H 0.153570 -0.060842 0.543287 0.063 Uiso 1 1 calc R . . . .
C38 C 0.1458(2) 0.39128(6) 0.35072(10) 0.0357(4) Uani 1 1 d . . . . .
C6 C 0.2818(3) 0.00938(7) 0.55036(12) 0.0557(5) Uani 1 1 d . . . . .
H6A H 0.205748 0.025580 0.587797 0.067 Uiso 1 1 calc R . . . .
H6B H 0.395851 0.019924 0.566512 0.067 Uiso 1 1 calc R . . . .
C7 C 0.2417(3) 0.03069(7) 0.46753(12) 0.0458(5) Uani 1 1 d . . . . .
C8 C 0.1888(2) 0.09106(7) 0.35030(11) 0.0420(4) Uani 1 1 d . . . . .
C9 C 0.1729(2) 0.13689(7) 0.29876(11) 0.0409(4) Uani 1 1 d . . . . .
C10 C 0.1690(2) 0.22368(6) 0.27918(10) 0.0373(4) Uani 1 1 d . . . . .
C11 C 0.1688(2) 0.27857(6) 0.30551(9) 0.0347(4) Uani 1 1 d . . . . .
C12 C 0.0964(2) 0.31694(6) 0.25242(10) 0.0361(4) Uani 1 1 d . . . . .
C13 C 0.0886(2) 0.37201(7) 0.27367(10) 0.0368(4) Uani 1 1 d . . . . .
C14 C 0.1300(2) 0.44740(7) 0.36630(10) 0.0391(4) Uani 1 1 d . . . . .
C15 C 0.1729(3) 0.52160(7) 0.43556(12) 0.0445(4) Uani 1 1 d . . . . .
C16 C 0.2354(3) 0.55156(7) 0.50445(12) 0.0467(5) Uani 1 1 d . . . . .
C17 C 0.3556(3) 0.58120(7) 0.63774(12) 0.0466(5) Uani 1 1 d . . . . .
C18 C 0.4337(3) 0.58249(7) 0.72153(12) 0.0500(5) Uani 1 1 d . . . . .
H18A H 0.547680 0.568550 0.720018 0.060 Uiso 1 1 calc R . . . .
H18B H 0.369654 0.559394 0.755823 0.060 Uiso 1 1 calc R . . . .
C19 C 0.4407(3) 0.63753(7) 0.75917(11) 0.0457(5) Uani 1 1 d . . . . .
H19A H 0.507153 0.660522 0.725773 0.055 Uiso 1 1 calc R . . . .
H19B H 0.327159 0.651869 0.759913 0.055 Uiso 1 1 calc R . . . .
C20 C 0.5171(3) 0.63753(7) 0.84478(11) 0.0483(5) Uani 1 1 d . . . . .
H20A H 0.451069 0.614242 0.877902 0.058 Uiso 1 1 calc R . . . .
H20B H 0.630769 0.623291 0.843818 0.058 Uiso 1 1 calc R . . . .
C21 C 0.5242(3) 0.69185(7) 0.88355(12) 0.0493(5) Uani 1 1 d . . . . .
H21A H 0.584102 0.715625 0.848560 0.059 Uiso 1 1 calc R . . . .
H21B H 0.409817 0.705115 0.887294 0.059 Uiso 1 1 calc R . . . .
C22 C 0.6089(3) 0.69320(8) 0.96651(12) 0.0603(6) Uani 1 1 d . . . . .
H22A H 0.720501 0.677675 0.963531 0.072 Uiso 1 1 calc R . . . .
H22B H 0.544377 0.671407 1.002506 0.072 Uiso 1 1 calc R . . . .
C23 C 0.6262(3) 0.74797(10) 1.00240(14) 0.0748(7) Uani 1 1 d . . . . .
H23A H 0.699882 0.768809 0.970362 0.112 Uiso 1 1 calc GR . . . .
H23B H 0.672590 0.745447 1.056642 0.112 Uiso 1 1 calc GR . . . .
H23C H 0.517011 0.764481 1.003018 0.112 Uiso 1 1 calc GR . . . .
C24 C 0.1579(3) 0.14491(7) 0.21817(11) 0.0502(5) Uani 1 1 d . . . . .
H24 H 0.150926 0.118938 0.178367 0.060 Uiso 1 1 calc R . . . .
C25 C 0.1550(3) 0.19986(7) 0.20588(11) 0.0474(5) Uani 1 1 d . . . . .
H25 H 0.145108 0.216938 0.156169 0.057 Uiso 1 1 calc R . . . .
C26 C 0.2147(2) 0.35259(7) 0.40482(10) 0.0377(4) Uani 1 1 d . . . . .
C27 C 0.2660(3) 0.36564(8) 0.48624(11) 0.0546(5) Uani 1 1 d . . . . .
H27 H 0.245911 0.399680 0.504996 0.065 Uiso 1 1 calc R . . . .
C28 C 0.3422(3) 0.33056(8) 0.53661(12) 0.0637(6) Uani 1 1 d . . . . .
H28 H 0.371211 0.340447 0.589421 0.076 Uiso 1 1 calc R . . . .
C29 C 0.3783(3) 0.27922(8) 0.51021(12) 0.0577(6) Uani 1 1 d . . . . .
H29 H 0.438167 0.256010 0.544167 0.069 Uiso 1 1 calc R . . . .
C30 C 0.3263(3) 0.26346(7) 0.43551(11) 0.0472(5) Uani 1 1 d . . . . .
H30 H 0.350670 0.229182 0.419070 0.057 Uiso 1 1 calc R . . . .
C31 C 0.2349(2) 0.29768(6) 0.38074(10) 0.0357(4) Uani 1 1 d . . . . .
C32 C 0.0528(3) 0.48752(7) 0.32489(12) 0.0537(5) Uani 1 1 d . . . . .
H32 H -0.007619 0.484510 0.275871 0.064 Uiso 1 1 calc R . . . .
C33 C 0.0801(3) 0.53431(8) 0.36894(13) 0.0583(6) Uani 1 1 d . . . . .
H33 H 0.041124 0.567885 0.354669 0.070 Uiso 1 1 calc R . . . .
C34 C 0.2807(3) 0.62061(8) 0.59403(13) 0.0580(6) Uani 1 1 d . . . . .
H34 H 0.274755 0.655359 0.612265 0.070 Uiso 1 1 calc R . . . .
C35 C 0.2130(3) 0.60413(8) 0.51877(13) 0.0586(6) Uani 1 1 d . . . . .
H35 H 0.158268 0.626857 0.482219 0.070 Uiso 1 1 calc R . . . .
C36 C 0.1732(3) 0.03905(7) 0.33095(13) 0.0574(6) Uani 1 1 d . . . . .
H36 H 0.145461 0.027027 0.279055 0.069 Uiso 1 1 calc R . . . .
C37 C 0.2033(3) 0.00527(7) 0.39717(13) 0.0571(6) Uani 1 1 d . . . . .
H37 H 0.197363 -0.031406 0.393135 0.069 Uiso 1 1 calc R . . . .


_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 C7 1.7211(18) . ?
S1 C8 1.7223(18) . ?
S2 C16 1.722(2) . ?
S2 C17 1.7206(19) . ?
S3 N2 1.5983(16) . ?
S3 N3 1.6026(15) . ?
O1 C9 1.3682(19) . ?
O1 C10 1.3804(19) . ?
O2 C14 1.378(2) . ?
O2 C15 1.363(2) . ?
N2 C13 1.355(2) . ?
N3 C12 1.355(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.511(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.497(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.512(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.512(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.512(3) . ?
C38 C13 1.424(2) . ?
C38 C14 1.447(2) . ?
C38 C26 1.421(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.496(3) . ?
C7 C37 1.355(3) . ?
C8 C9 1.441(2) . ?
C8 C36 1.357(2) . ?
C9 C24 1.350(2) . ?
C10 C11 1.453(2) . ?
C10 C25 1.356(2) . ?
C11 C12 1.416(2) . ?
C11 C31 1.418(2) . ?
C12 C13 1.437(2) . ?
C14 C32 1.357(2) . ?
C15 C16 1.442(3) . ?
C15 C33 1.342(3) . ?
C16 C35 1.362(3) . ?
C17 C18 1.498(3) . ?
C17 C34 1.355(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.524(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.521(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.515(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.507(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.510(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C25 1.403(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.432(2) . ?
C26 C31 1.454(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.345(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.401(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.349(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.430(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.401(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.402(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.403(3) . ?
C37 H37 0.9300 . ?

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
C7 S1 C8 92.71(9) . . ?
C17 S2 C16 92.49(9) . . ?
N2 S3 N3 101.60(7) . . ?
C9 O1 C10 107.49(13) . . ?
C15 O2 C14 107.93(14) . . ?
C13 N2 S3 106.72(12) . . ?
C12 N3 S3 106.37(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 C1 113.5(2) . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C2 C3 C4 114.6(2) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C3 C4 C5 113.34(17) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 C4 112.73(17) . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C13 C38 C14 117.88(15) . . ?
C26 C38 C13 115.59(15) . . ?
C26 C38 C14 126.53(15) . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 C5 114.88(16) . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C6 C7 S1 119.67(14) . . ?
C37 C7 S1 109.74(14) . . ?
C37 C7 C6 130.59(17) . . ?
C9 C8 S1 120.49(13) . . ?
C36 C8 S1 110.21(14) . . ?
C36 C8 C9 129.27(17) . . ?
O1 C9 C8 115.47(15) . . ?
C24 C9 O1 109.40(15) . . ?
C24 C9 C8 135.09(16) . . ?
O1 C10 C11 118.12(14) . . ?
C25 C10 O1 108.12(15) . . ?
C25 C10 C11 133.71(16) . . ?
C12 C11 C10 118.15(14) . . ?
C12 C11 C31 116.11(15) . . ?
C31 C11 C10 125.73(15) . . ?
N3 C12 C11 125.08(15) . . ?
N3 C12 C13 112.84(14) . . ?
C11 C12 C13 122.06(15) . . ?
N2 C13 C38 125.16(16) . . ?
N2 C13 C12 112.47(15) . . ?
C38 C13 C12 122.37(15) . . ?
O2 C14 C38 119.38(15) . . ?
C32 C14 O2 107.59(15) . . ?
C32 C14 C38 133.03(17) . . ?
O2 C15 C16 117.29(17) . . ?
C33 C15 O2 109.29(16) . . ?
C33 C15 C16 133.38(18) . . ?
C15 C16 S2 122.44(14) . . ?
C35 C16 S2 110.14(15) . . ?
C35 C16 C15 127.34(19) . . ?
C18 C17 S2 120.15(14) . . ?
C34 C17 S2 110.28(15) . . ?
C34 C17 C18 129.52(17) . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C17 C18 C19 113.97(16) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 112.87(15) . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 C19 113.72(16) . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 C20 114.53(16) . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C21 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C21 C22 C23 114.23(19) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C24 H24 126.5 . . ?
C9 C24 C25 106.98(16) . . ?
C25 C24 H24 126.5 . . ?
C10 C25 C24 108.01(16) . . ?
C10 C25 H25 126.0 . . ?
C24 C25 H25 126.0 . . ?
C38 C26 C27 121.62(16) . . ?
C38 C26 C31 121.80(15) . . ?
C27 C26 C31 116.57(15) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.52(18) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.57(18) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.99(18) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 118.9 . . ?
C29 C30 C31 122.23(18) . . ?
C31 C30 H30 118.9 . . ?
C11 C31 C26 121.68(15) . . ?
C11 C31 C30 120.85(15) . . ?
C30 C31 C26 117.46(15) . . ?
C14 C32 H32 126.0 . . ?
C14 C32 C33 108.01(18) . . ?
C33 C32 H32 126.0 . . ?
C15 C33 C32 107.17(17) . . ?
C15 C33 H33 126.4 . . ?
C32 C33 H33 126.4 . . ?
C17 C34 H34 123.1 . . ?
C17 C34 C35 113.72(18) . . ?
C35 C34 H34 123.1 . . ?
C16 C35 C34 113.36(19) . . ?
C16 C35 H35 123.3 . . ?
C34 C35 H35 123.3 . . ?
C8 C36 H36 123.4 . . ?
C8 C36 C37 113.15(18) . . ?
C37 C36 H36 123.4 . . ?
C7 C37 C36 114.19(17) . . ?
C7 C37 H37 122.9 . . ?
C36 C37 H37 122.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C7 C37 C36 -0.2(3) . . . . ?
S1 C8 C9 O1 -8.7(2) . . . . ?
S1 C8 C9 C24 168.8(2) . . . . ?
S1 C8 C36 C37 0.1(3) . . . . ?
S2 C16 C35 C34 -0.9(3) . . . . ?
S2 C17 C18 C19 177.66(14) . . . . ?
S2 C17 C34 C35 0.6(3) . . . . ?
S3 N2 C13 C38 -178.86(15) . . . . ?
S3 N2 C13 C12 0.59(19) . . . . ?
S3 N3 C12 C11 -177.50(15) . . . . ?
S3 N3 C12 C13 1.06(19) . . . . ?
O1 C9 C24 C25 0.1(2) . . . . ?
O1 C10 C11 C12 -156.47(16) . . . . ?
O1 C10 C11 C31 23.2(3) . . . . ?
O1 C10 C25 C24 -0.5(2) . . . . ?
O2 C14 C32 C33 -0.4(2) . . . . ?
O2 C15 C16 S2 -1.2(3) . . . . ?
O2 C15 C16 C35 -177.7(2) . . . . ?
O2 C15 C33 C32 0.2(3) . . . . ?
N2 S3 N3 C12 -0.65(15) . . . . ?
N3 S3 N2 C13 0.03(15) . . . . ?
N3 C12 C13 N2 -1.1(2) . . . . ?
N3 C12 C13 C38 178.35(17) . . . . ?
C1 C2 C3 C4 178.7(2) . . . . ?
C2 C3 C4 C5 -178.3(2) . . . . ?
C3 C4 C5 C6 -179.78(19) . . . . ?
C4 C5 C6 C7 178.97(19) . . . . ?
C5 C6 C7 S1 176.64(16) . . . . ?
C5 C6 C7 C37 -3.7(3) . . . . ?
C38 C14 C32 C33 -179.5(2) . . . . ?
C38 C26 C27 C28 -175.2(2) . . . . ?
C38 C26 C31 C11 -7.6(3) . . . . ?
C38 C26 C31 C30 171.61(18) . . . . ?
C6 C7 C37 C36 -179.9(2) . . . . ?
C7 S1 C8 C9 -178.16(17) . . . . ?
C7 S1 C8 C36 -0.21(17) . . . . ?
C8 S1 C7 C6 179.99(18) . . . . ?
C8 S1 C7 C37 0.25(18) . . . . ?
C8 C9 C24 C25 -177.4(2) . . . . ?
C8 C36 C37 C7 0.1(3) . . . . ?
C9 O1 C10 C11 178.49(16) . . . . ?
C9 O1 C10 C25 0.6(2) . . . . ?
C9 C8 C36 C37 177.8(2) . . . . ?
C9 C24 C25 C10 0.3(2) . . . . ?
C10 O1 C9 C8 177.65(16) . . . . ?
C10 O1 C9 C24 -0.4(2) . . . . ?
C10 C11 C12 N3 -2.4(3) . . . . ?
C10 C11 C12 C13 179.20(16) . . . . ?
C10 C11 C31 C26 -174.08(17) . . . . ?
C10 C11 C31 C30 6.8(3) . . . . ?
C11 C10 C25 C24 -178.0(2) . . . . ?
C11 C12 C13 N2 177.49(17) . . . . ?
C11 C12 C13 C38 -3.0(3) . . . . ?
C12 C11 C31 C26 5.6(3) . . . . ?
C12 C11 C31 C30 -173.52(17) . . . . ?
C13 C38 C14 O2 -170.60(16) . . . . ?
C13 C38 C14 C32 8.5(3) . . . . ?
C13 C38 C26 C27 -175.51(18) . . . . ?
C13 C38 C26 C31 3.8(3) . . . . ?
C14 O2 C15 C16 177.66(17) . . . . ?
C14 O2 C15 C33 -0.4(2) . . . . ?
C14 C38 C13 N2 0.3(3) . . . . ?
C14 C38 C13 C12 -179.10(17) . . . . ?
C14 C38 C26 C27 5.0(3) . . . . ?
C14 C38 C26 C31 -175.75(17) . . . . ?
C14 C32 C33 C15 0.1(3) . . . . ?
C15 O2 C14 C38 179.79(16) . . . . ?
C15 O2 C14 C32 0.5(2) . . . . ?
C15 C16 C35 C34 176.0(2) . . . . ?
C16 S2 C17 C18 176.64(17) . . . . ?
C16 S2 C17 C34 -0.90(18) . . . . ?
C16 C15 C33 C32 -177.5(2) . . . . ?
C17 S2 C16 C15 -176.09(18) . . . . ?
C17 S2 C16 C35 1.01(18) . . . . ?
C17 C18 C19 C20 178.77(17) . . . . ?
C17 C34 C35 C16 0.2(3) . . . . ?
C18 C17 C34 C35 -176.7(2) . . . . ?
C18 C19 C20 C21 -179.62(17) . . . . ?
C19 C20 C21 C22 -176.55(19) . . . . ?
C20 C21 C22 C23 176.04(19) . . . . ?
C25 C10 C11 C12 20.8(3) . . . . ?
C25 C10 C11 C31 -159.5(2) . . . . ?
C26 C38 C13 N2 -179.27(18) . . . . ?
C26 C38 C13 C12 1.3(3) . . . . ?
C26 C38 C14 O2 8.9(3) . . . . ?
C26 C38 C14 C32 -172.0(2) . . . . ?
C26 C27 C28 C29 1.5(4) . . . . ?
C27 C26 C31 C11 171.74(18) . . . . ?
C27 C26 C31 C30 -9.1(3) . . . . ?
C27 C28 C29 C30 -4.6(4) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
C29 C30 C31 C11 -174.32(19) . . . . ?
C29 C30 C31 C26 6.5(3) . . . . ?
C31 C11 C12 N3 177.88(17) . . . . ?
C31 C11 C12 C13 -0.5(3) . . . . ?
C31 C26 C27 C28 5.4(3) . . . . ?
C33 C15 C16 S2 176.4(2) . . . . ?
C33 C15 C16 C35 -0.2(4) . . . . ?
C34 C17 C18 C19 -5.3(3) . . . . ?
C36 C8 C9 O1 173.8(2) . . . . ?
C36 C8 C9 C24 -8.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/methanol'
