# 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_mt0101_tntt_0m
_database_code_depnum_ccdc_archive 'CCDC 1971452'
loop_
_audit_author_name
_audit_author_address
'Phattananawee Nalaoh'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2019-12-11 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_audit_creation_date             2019-12-12
_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        ?
_chemical_formula_moiety         'C38 H38 N2 S5'
_chemical_formula_sum            'C38 H38 N2 S5'
_chemical_formula_weight         683.00
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.7829(6)
_cell_length_b                   17.925(2)
_cell_length_c                   18.386(2)
_cell_angle_alpha                67.293(4)
_cell_angle_beta                 82.493(4)
_cell_angle_gamma                84.393(4)
_cell_volume                     1740.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1225 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.8981.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.446
_diffrn_reflns_theta_min         2.257
_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 0.998
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4601
_reflns_number_total             6414
_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         0.229
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0037(6)
_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   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.036
_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)+(0.0364P)²+0.9565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1021
_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), C19(H19A,
 H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C24(H24A,H24B,H24C)
;
_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 0.49889(12) 0.27844(4) 1.20428(4) 0.04523(19) Uani 1 1 d . . . . .
S2 S 0.35130(13) 0.36662(5) 0.95681(4) 0.0542(2) Uani 1 1 d . . . . .
S3 S 0.42553(12) 0.63889(5) 0.49492(4) 0.0465(2) Uani 1 1 d . . . . .
S4 S 0.67973(13) 0.81534(5) 0.26390(4) 0.0509(2) Uani 1 1 d . . . . .
S5 S 0.05185(11) 0.62131(4) 0.75689(4) 0.04210(19) Uani 1 1 d . . . . .
N1 N 0.1915(3) 0.54980(12) 0.82069(12) 0.0383(5) Uani 1 1 d . . . . .
N2 N 0.2172(3) 0.63496(12) 0.67636(12) 0.0388(5) Uani 1 1 d . . . . .
C1 C 0.9275(8) 0.0512(3) 1.6393(2) 0.1107(15) Uani 1 1 d . . . . .
H1A H 1.022021 0.097415 1.618321 0.166 Uiso 1 1 calc GR . . . .
H1B H 1.012127 0.006402 1.629863 0.166 Uiso 1 1 calc GR . . . .
H1C H 0.889419 0.036969 1.695226 0.166 Uiso 1 1 calc GR . . . .
C2 C 0.7092(7) 0.0708(2) 1.59965(19) 0.0846(12) Uani 1 1 d . . . . .
H2A H 0.615013 0.110097 1.616662 0.101 Uiso 1 1 calc R . . . .
H2B H 0.622692 0.022073 1.618349 0.101 Uiso 1 1 calc R . . . .
C3 C 0.7358(6) 0.1037(2) 1.51076(18) 0.0703(9) Uani 1 1 d . . . . .
H3A H 0.820886 0.152767 1.491680 0.084 Uiso 1 1 calc R . . . .
H3B H 0.829852 0.064600 1.493369 0.084 Uiso 1 1 calc R . . . .
C4 C 0.5133(6) 0.12222(19) 1.47336(16) 0.0628(9) Uani 1 1 d . . . . .
H4A H 0.419839 0.160978 1.491313 0.075 Uiso 1 1 calc R . . . .
H4B H 0.428837 0.072962 1.492971 0.075 Uiso 1 1 calc R . . . .
C5 C 0.5309(5) 0.15541(19) 1.38407(16) 0.0572(8) Uani 1 1 d . . . . .
H5A H 0.620008 0.203694 1.363452 0.069 Uiso 1 1 calc R . . . .
H5B H 0.615042 0.115703 1.365282 0.069 Uiso 1 1 calc R . . . .
C6 C 0.2964(5) 0.17601(19) 1.35245(16) 0.0577(8) Uani 1 1 d . . . . .
H6A H 0.212670 0.214521 1.372942 0.069 Uiso 1 1 calc R . . . .
H6B H 0.209478 0.127232 1.373521 0.069 Uiso 1 1 calc R . . . .
C7 C 0.2957(5) 0.21071(15) 1.26381(15) 0.0429(7) Uani 1 1 d . . . . .
C8 C 0.3705(4) 0.29418(15) 1.11951(14) 0.0390(6) Uani 1 1 d . . . . .
C9 C 0.4729(4) 0.34910(15) 1.04316(14) 0.0383(6) Uani 1 1 d . . . . .
C10 C 0.5629(4) 0.43225(15) 0.89989(14) 0.0370(6) Uani 1 1 d . . . . .
C12 C 0.7501(4) 0.46172(14) 0.76105(14) 0.0352(6) Uani 1 1 d . . . . .
C13 C 0.7636(4) 0.50964(14) 0.67660(14) 0.0338(6) Uani 1 1 d . . . . .
C14 C 0.5937(4) 0.57156(15) 0.64477(13) 0.0341(6) Uani 1 1 d . . . . .
C15 C 0.6235(4) 0.62830(15) 0.56155(14) 0.0360(6) Uani 1 1 d . . . . .
C16 C 0.5902(4) 0.70840(15) 0.41838(14) 0.0371(6) Uani 1 1 d . . . . .
C17 C 0.5211(4) 0.74128(15) 0.33834(14) 0.0389(6) Uani 1 1 d . . . . .
C18 C 0.5109(5) 0.81614(18) 0.19307(16) 0.0505(7) Uani 1 1 d . . . . .
C19 C 0.5636(6) 0.8694(2) 0.10724(16) 0.0643(9) Uani 1 1 d . . . . .
H19A H 0.543369 0.925468 0.102251 0.077 Uiso 1 1 calc R . . . .
H19B H 0.449981 0.860792 0.077199 0.077 Uiso 1 1 calc R . . . .
C20 C 0.8054(5) 0.8559(2) 0.07045(16) 0.0601(8) Uani 1 1 d . . . . .
H20A H 0.830819 0.799167 0.078216 0.072 Uiso 1 1 calc R . . . .
H20B H 0.920018 0.868680 0.097439 0.072 Uiso 1 1 calc R . . . .
C21 C 0.8427(6) 0.9069(2) -0.01737(16) 0.0652(9) Uani 1 1 d . . . . .
H21A H 0.731753 0.891987 -0.044077 0.078 Uiso 1 1 calc R . . . .
H21B H 0.807201 0.963205 -0.024764 0.078 Uiso 1 1 calc R . . . .
C22 C 1.0824(6) 0.8997(2) -0.05679(17) 0.0636(9) Uani 1 1 d . . . . .
H22A H 1.120198 0.843407 -0.048943 0.076 Uiso 1 1 calc R . . . .
H22B H 1.193959 0.916157 -0.031460 0.076 Uiso 1 1 calc R . . . .
C23 C 1.1087(6) 0.9503(2) -0.14461(18) 0.0704(9) Uani 1 1 d . . . . .
H23A H 0.994021 0.934752 -0.169534 0.084 Uiso 1 1 calc R . . . .
H23B H 1.073962 1.006686 -0.152195 0.084 Uiso 1 1 calc R . . . .
C11 C 0.5649(4) 0.47385(14) 0.81295(14) 0.0334(6) Uani 1 1 d . . . . .
C24 C 1.3466(7) 0.9425(3) -0.1858(2) 0.0914(12) Uani 1 1 d . . . . .
H24A H 1.347380 0.974586 -0.241414 0.137 Uiso 1 1 calc GR . . . .
H24B H 1.383823 0.886811 -0.178226 0.137 Uiso 1 1 calc GR . . . .
H24C H 1.460522 0.961224 -0.164065 0.137 Uiso 1 1 calc GR . . . .
C25 C 0.8038(5) 0.67671(16) 0.52516(15) 0.0415(6) Uani 1 1 d . . . . .
H25 H 0.927910 0.679633 0.551243 0.050 Uiso 1 1 calc R . . . .
C26 C 0.7856(5) 0.72211(16) 0.44425(15) 0.0424(6) Uani 1 1 d . . . . .
H26 H 0.896256 0.757984 0.411649 0.051 Uiso 1 1 calc R . . . .
C27 C 0.1398(5) 0.20164(17) 1.21979(17) 0.0504(7) Uani 1 1 d . . . . .
H27 H 0.016946 0.167261 1.241230 0.060 Uiso 1 1 calc R . . . .
C28 C 0.1800(5) 0.24908(17) 1.13819(16) 0.0500(7) Uani 1 1 d . . . . .
H28 H 0.085381 0.249438 1.100857 0.060 Uiso 1 1 calc R . . . .
C29 C 0.6629(5) 0.39321(17) 1.02711(15) 0.0500(7) Uani 1 1 d . . . . .
H29 H 0.751573 0.392665 1.066048 0.060 Uiso 1 1 calc R . . . .
C30 C 0.7144(5) 0.43998(17) 0.94625(15) 0.0489(7) Uani 1 1 d . . . . .
H30 H 0.840548 0.473065 0.926547 0.059 Uiso 1 1 calc R . . . .
C31 C 0.3866(4) 0.53144(14) 0.78005(13) 0.0325(6) Uani 1 1 d . . . . .
C32 C 0.4012(4) 0.58038(14) 0.69661(14) 0.0335(6) Uani 1 1 d . . . . .
C33 C 0.9361(5) 0.40213(15) 0.78905(16) 0.0432(6) Uani 1 1 d . . . . .
H33 H 0.931793 0.370556 0.842901 0.052 Uiso 1 1 calc R . . . .
C34 C 1.1168(5) 0.39058(17) 0.73960(17) 0.0492(7) Uani 1 1 d . . . . .
H34 H 1.236255 0.352262 0.759851 0.059 Uiso 1 1 calc R . . . .
C35 C 1.1261(5) 0.43607(17) 0.65749(17) 0.0498(7) Uani 1 1 d . . . . .
H35 H 1.250398 0.426881 0.623908 0.060 Uiso 1 1 calc R . . . .
C36 C 0.9564(5) 0.49282(16) 0.62710(16) 0.0436(7) Uani 1 1 d . . . . .
H36 H 0.965120 0.521710 0.572643 0.052 Uiso 1 1 calc R . . . .
C37 C 0.3476(5) 0.72014(18) 0.30842(16) 0.0504(7) Uani 1 1 d . . . . .
H37 H 0.241815 0.681405 0.339141 0.060 Uiso 1 1 calc R . . . .
C38 C 0.3429(5) 0.76271(19) 0.22588(16) 0.0553(8) Uani 1 1 d . . . . .
H38 H 0.233951 0.754530 0.197030 0.066 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 1.723(3) . ?
S1 C8 1.727(2) . ?
S2 C9 1.726(2) . ?
S2 C10 1.724(3) . ?
S3 C15 1.730(2) . ?
S3 C16 1.723(3) . ?
S4 C17 1.728(3) . ?
S4 C18 1.722(3) . ?
S5 N1 1.598(2) . ?
S5 N2 1.601(2) . ?
N1 C31 1.355(3) . ?
N2 C32 1.359(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.484(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.500(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.487(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.508(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.502(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.504(4) . ?
C7 C27 1.347(4) . ?
C8 C9 1.456(3) . ?
C8 C28 1.359(4) . ?
C9 C29 1.351(4) . ?
C10 C11 1.479(3) . ?
C10 C30 1.350(3) . ?
C12 C13 1.451(3) . ?
C12 C11 1.397(3) . ?
C12 C33 1.435(3) . ?
C13 C14 1.405(3) . ?
C13 C36 1.430(3) . ?
C14 C15 1.473(3) . ?
C14 C32 1.406(3) . ?
C15 C25 1.354(3) . ?
C16 C17 1.453(3) . ?
C16 C26 1.360(3) . ?
C17 C37 1.354(4) . ?
C18 C19 1.504(4) . ?
C18 C38 1.344(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.512(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.516(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.496(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.511(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.502(5) . ?
C11 C31 1.403(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.406(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.411(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.405(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.440(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.348(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.408(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.349(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.414(4) . ?
C38 H38 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 92.65(13) . . ?
C10 S2 C9 92.35(12) . . ?
C16 S3 C15 92.21(12) . . ?
C18 S4 C17 92.38(14) . . ?
N1 S5 N2 102.31(11) . . ?
C31 N1 S5 106.19(16) . . ?
C32 N2 S5 105.90(16) . . ?
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 108.1 . . ?
C1 C2 H2B 108.1 . . ?
C1 C2 C3 116.8(3) . . ?
H2A C2 H2B 107.3 . . ?
C3 C2 H2A 108.1 . . ?
C3 C2 H2B 108.1 . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 C2 115.1(3) . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C3 C4 H4A 108.0 . . ?
C3 C4 H4B 108.0 . . ?
C3 C4 C5 117.1(3) . . ?
H4A C4 H4B 107.3 . . ?
C5 C4 H4A 108.0 . . ?
C5 C4 H4B 108.0 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 C4 112.8(3) . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C5 C6 H6A 108.1 . . ?
C5 C6 H6B 108.1 . . ?
C5 C6 C7 116.8(2) . . ?
H6A C6 H6B 107.3 . . ?
C7 C6 H6A 108.1 . . ?
C7 C6 H6B 108.1 . . ?
C6 C7 S1 120.8(2) . . ?
C27 C7 S1 110.2(2) . . ?
C27 C7 C6 128.7(3) . . ?
C9 C8 S1 119.57(19) . . ?
C28 C8 S1 109.87(19) . . ?
C28 C8 C9 130.6(2) . . ?
C8 C9 S2 121.27(19) . . ?
C29 C9 S2 110.01(19) . . ?
C29 C9 C8 128.7(2) . . ?
C11 C10 S2 122.52(18) . . ?
C30 C10 S2 110.30(19) . . ?
C30 C10 C11 127.2(2) . . ?
C11 C12 C13 121.3(2) . . ?
C11 C12 C33 121.5(2) . . ?
C33 C12 C13 117.2(2) . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 C36 121.1(2) . . ?
C36 C13 C12 118.1(2) . . ?
C13 C14 C15 121.3(2) . . ?
C13 C14 C32 117.4(2) . . ?
C32 C14 C15 121.2(2) . . ?
C14 C15 S3 122.49(19) . . ?
C25 C15 S3 110.30(18) . . ?
C25 C15 C14 127.2(2) . . ?
C17 C16 S3 121.11(19) . . ?
C26 C16 S3 110.50(18) . . ?
C26 C16 C17 128.3(2) . . ?
C16 C17 S4 120.14(19) . . ?
C37 C17 S4 110.09(19) . . ?
C37 C17 C16 129.7(2) . . ?
C19 C18 S4 121.2(2) . . ?
C38 C18 S4 110.5(2) . . ?
C38 C18 C19 128.2(3) . . ?
C18 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
C18 C19 C20 115.2(2) . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C19 C20 C21 112.9(2) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C20 C21 H21A 108.3 . . ?
C20 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 C20 115.7(3) . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C21 C22 C23 113.6(3) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 C22 114.5(3) . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C12 C11 C10 121.8(2) . . ?
C12 C11 C31 117.6(2) . . ?
C31 C11 C10 120.5(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C25 H25 123.2 . . ?
C15 C25 C26 113.7(2) . . ?
C26 C25 H25 123.2 . . ?
C16 C26 C25 113.3(2) . . ?
C16 C26 H26 123.3 . . ?
C25 C26 H26 123.3 . . ?
C7 C27 H27 123.1 . . ?
C7 C27 C28 113.9(3) . . ?
C28 C27 H27 123.1 . . ?
C8 C28 C27 113.4(2) . . ?
C8 C28 H28 123.3 . . ?
C27 C28 H28 123.3 . . ?
C9 C29 H29 123.1 . . ?
C9 C29 C30 113.9(2) . . ?
C30 C29 H29 123.1 . . ?
C10 C30 C29 113.5(2) . . ?
C10 C30 H30 123.3 . . ?
C29 C30 H30 123.3 . . ?
N1 C31 C11 125.9(2) . . ?
N1 C31 C32 112.7(2) . . ?
C11 C31 C32 121.4(2) . . ?
N2 C32 C14 125.9(2) . . ?
N2 C32 C31 112.9(2) . . ?
C14 C32 C31 121.2(2) . . ?
C12 C33 H33 119.0 . . ?
C34 C33 C12 121.9(3) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.5(3) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.7(3) . . ?
C36 C35 H35 119.7 . . ?
C13 C36 H36 119.2 . . ?
C35 C36 C13 121.6(3) . . ?
C35 C36 H36 119.2 . . ?
C17 C37 H37 123.3 . . ?
C17 C37 C38 113.4(3) . . ?
C38 C37 H37 123.3 . . ?
C18 C38 C37 113.6(3) . . ?
C18 C38 H38 123.2 . . ?
C37 C38 H38 123.2 . . ?

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 C27 C28 -0.4(3) . . . . ?
S1 C8 C9 S2 179.87(14) . . . . ?
S1 C8 C9 C29 -0.9(4) . . . . ?
S1 C8 C28 C27 -0.7(3) . . . . ?
S2 C9 C29 C30 -0.9(3) . . . . ?
S2 C10 C11 C12 -118.5(2) . . . . ?
S2 C10 C11 C31 65.9(3) . . . . ?
S2 C10 C30 C29 0.4(3) . . . . ?
S3 C15 C25 C26 -0.2(3) . . . . ?
S3 C16 C17 S4 176.14(14) . . . . ?
S3 C16 C17 C37 -7.5(4) . . . . ?
S3 C16 C26 C25 0.3(3) . . . . ?
S4 C17 C37 C38 0.5(3) . . . . ?
S4 C18 C19 C20 57.9(4) . . . . ?
S4 C18 C38 C37 -0.2(3) . . . . ?
S5 N1 C31 C11 177.6(2) . . . . ?
S5 N1 C31 C32 -0.2(2) . . . . ?
S5 N2 C32 C14 -178.6(2) . . . . ?
S5 N2 C32 C31 -0.5(2) . . . . ?
N1 S5 N2 C32 0.36(18) . . . . ?
N1 C31 C32 N2 0.4(3) . . . . ?
N1 C31 C32 C14 178.6(2) . . . . ?
N2 S5 N1 C31 -0.12(18) . . . . ?
C1 C2 C3 C4 179.7(3) . . . . ?
C2 C3 C4 C5 180.0(3) . . . . ?
C3 C4 C5 C6 -177.1(3) . . . . ?
C4 C5 C6 C7 179.2(3) . . . . ?
C5 C6 C7 S1 -38.7(4) . . . . ?
C5 C6 C7 C27 147.2(3) . . . . ?
C6 C7 C27 C28 174.2(3) . . . . ?
C7 S1 C8 C9 -179.1(2) . . . . ?
C7 S1 C8 C28 0.4(2) . . . . ?
C7 C27 C28 C8 0.8(4) . . . . ?
C8 S1 C7 C6 -175.1(2) . . . . ?
C8 S1 C7 C27 0.0(2) . . . . ?
C8 C9 C29 C30 179.8(3) . . . . ?
C9 S2 C10 C11 -179.4(2) . . . . ?
C9 S2 C10 C30 -0.8(2) . . . . ?
C9 C8 C28 C27 178.7(3) . . . . ?
C9 C29 C30 C10 0.3(4) . . . . ?
C10 S2 C9 C8 -179.7(2) . . . . ?
C10 S2 C9 C29 1.0(2) . . . . ?
C10 C11 C31 N1 -6.0(4) . . . . ?
C10 C11 C31 C32 171.5(2) . . . . ?
C12 C13 C14 C15 170.8(2) . . . . ?
C12 C13 C14 C32 -5.4(3) . . . . ?
C12 C13 C36 C35 -2.1(4) . . . . ?
C12 C11 C31 N1 178.2(2) . . . . ?
C12 C11 C31 C32 -4.3(3) . . . . ?
C12 C33 C34 C35 -1.4(4) . . . . ?
C13 C12 C11 C10 -172.8(2) . . . . ?
C13 C12 C11 C31 2.9(3) . . . . ?
C13 C12 C33 C34 0.0(4) . . . . ?
C13 C14 C15 S3 121.2(2) . . . . ?
C13 C14 C15 C25 -56.6(4) . . . . ?
C13 C14 C32 N2 -178.0(2) . . . . ?
C13 C14 C32 C31 4.1(3) . . . . ?
C14 C13 C36 C35 176.9(2) . . . . ?
C14 C15 C25 C26 177.9(2) . . . . ?
C15 S3 C16 C17 176.8(2) . . . . ?
C15 S3 C16 C26 -0.3(2) . . . . ?
C15 C14 C32 N2 5.8(4) . . . . ?
C15 C14 C32 C31 -172.1(2) . . . . ?
C15 C25 C26 C16 -0.1(3) . . . . ?
C16 S3 C15 C14 -177.9(2) . . . . ?
C16 S3 C15 C25 0.3(2) . . . . ?
C16 C17 C37 C38 -176.1(3) . . . . ?
C17 S4 C18 C19 -177.7(3) . . . . ?
C17 S4 C18 C38 0.4(2) . . . . ?
C17 C16 C26 C25 -176.6(2) . . . . ?
C17 C37 C38 C18 -0.2(4) . . . . ?
C18 S4 C17 C16 176.5(2) . . . . ?
C18 S4 C17 C37 -0.5(2) . . . . ?
C18 C19 C20 C21 175.9(3) . . . . ?
C19 C18 C38 C37 177.7(3) . . . . ?
C19 C20 C21 C22 177.0(3) . . . . ?
C20 C21 C22 C23 178.7(3) . . . . ?
C21 C22 C23 C24 -178.6(3) . . . . ?
C11 C10 C30 C29 178.9(2) . . . . ?
C11 C12 C13 C14 1.9(4) . . . . ?
C11 C12 C13 C36 -179.0(2) . . . . ?
C11 C12 C33 C34 -179.2(2) . . . . ?
C11 C31 C32 N2 -177.4(2) . . . . ?
C11 C31 C32 C14 0.8(4) . . . . ?
C26 C16 C17 S4 -7.2(4) . . . . ?
C26 C16 C17 C37 169.1(3) . . . . ?
C28 C8 C9 S2 0.5(4) . . . . ?
C28 C8 C9 C29 179.7(3) . . . . ?
C30 C10 C11 C12 63.1(4) . . . . ?
C30 C10 C11 C31 -112.5(3) . . . . ?
C32 C14 C15 S3 -62.7(3) . . . . ?
C32 C14 C15 C25 119.4(3) . . . . ?
C33 C12 C13 C14 -177.3(2) . . . . ?
C33 C12 C13 C36 1.7(3) . . . . ?
C33 C12 C11 C10 6.5(4) . . . . ?
C33 C12 C11 C31 -177.8(2) . . . . ?
C33 C34 C35 C36 1.1(4) . . . . ?
C34 C35 C36 C13 0.8(4) . . . . ?
C36 C13 C14 C15 -8.2(4) . . . . ?
C36 C13 C14 C32 175.6(2) . . . . ?
C38 C18 C19 C20 -119.8(4) . . . . ?

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