# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_1or_s
_database_code_depnum_ccdc_archive 'CCDC 2517058'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
#data_DJE40ap

#------------------------------------------------------------------------------#
# Date of experiment: 05 mars 2025                                             #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H23 N S2'
_chemical_formula_sum            'C30 H23 N S2'
_chemical_formula_weight         461.61
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
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                   9.7471(16)
_cell_length_b                   20.725(4)
_cell_length_c                   12.4111(18)
_cell_angle_alpha                90
_cell_angle_beta                 106.659(6)
_cell_angle_gamma                90
_cell_volume                     2401.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4817
_cell_measurement_theta_min      2.3922
_cell_measurement_theta_max      25.4427
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0789665
_diffrn_orient_matrix_UB_21      -0.0558454
_diffrn_orient_matrix_UB_31      0.0459755
_diffrn_orient_matrix_UB_12      -0.0257088
_diffrn_orient_matrix_UB_22      0.0405172
_diffrn_orient_matrix_UB_32      0.0050585
_diffrn_orient_matrix_UB_13      -0.0512301
_diffrn_orient_matrix_UB_23      -0.0247749
_diffrn_orient_matrix_UB_33      -0.0619268


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             968
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_T_max  0.993

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_number            27807
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.392
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             5512
_reflns_number_gt                3532
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2025)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+2.3249P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         5512
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1477
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.055

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
S S 0.1246 0.1234 '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'

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 0.51850(9) 0.28032(4) 0.03996(6) 0.0454(2) Uani 1 1 d . . . . .
S2 S 0.56655(9) 0.44990(4) 0.40265(6) 0.0426(2) Uani 1 1 d . . . . .
C1 C 0.3175(3) 0.37925(15) -0.0201(2) 0.0387(7) Uani 1 1 d . . . . .
C2 C 0.1839(3) 0.40362(15) -0.0282(2) 0.0413(7) Uani 1 1 d . . . . .
H2 H 0.129027 0.386579 0.017251 0.050 Uiso 1 1 calc R U . . .
C3 C 0.1297(4) 0.45314(16) -0.1031(3) 0.0494(8) Uani 1 1 d . . . . .
H3 H 0.036412 0.468549 -0.107691 0.059 Uiso 1 1 calc R U . . .
N1 N 0.1992(4) 0.48083(14) -0.1693(2) 0.0571(8) Uani 1 1 d . . . . .
C4 C 0.3291(4) 0.45705(18) -0.1601(3) 0.0601(10) Uani 1 1 d . . . . .
H4 H 0.382048 0.475701 -0.205630 0.072 Uiso 1 1 calc R U . . .
C5 C 0.3926(4) 0.40729(17) -0.0891(3) 0.0516(8) Uani 1 1 d . . . . .
H5 H 0.485433 0.392356 -0.087089 0.062 Uiso 1 1 calc R U . . .
C6 C 0.3781(3) 0.32605(15) 0.0564(2) 0.0370(7) Uani 1 1 d . . . . .
C7 C 0.3397(3) 0.30588(14) 0.1489(2) 0.0348(6) Uani 1 1 d . . . . .
H7 H 0.263266 0.324459 0.171534 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4260(3) 0.25413(14) 0.2078(2) 0.0337(6) Uani 1 1 d . . . . .
C9 C 0.5264(3) 0.23457(16) 0.1574(2) 0.0413(7) Uani 1 1 d . . . . .
C10 C 0.6357(4) 0.18245(19) 0.1932(3) 0.0574(10) Uani 1 1 d . . . . .
H10A H 0.702308 0.193488 0.266336 0.086 Uiso 1 1 calc R U . . .
H10B H 0.688709 0.178045 0.137350 0.086 Uiso 1 1 calc R U . . .
H10C H 0.587878 0.141590 0.199298 0.086 Uiso 1 1 calc R U . . .
C11 C 0.4122(3) 0.22811(13) 0.3166(2) 0.0308(6) Uani 1 1 d . . . . .
C12 C 0.3491(3) 0.16548(14) 0.3209(2) 0.0327(6) Uani 1 1 d . . . . .
C13 C 0.3001(3) 0.12746(14) 0.2231(2) 0.0380(7) Uani 1 1 d . . . . .
H13 H 0.311388 0.142844 0.154038 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2367(4) 0.06888(15) 0.2259(3) 0.0463(8) Uani 1 1 d . . . . .
H14 H 0.204265 0.043973 0.159145 0.056 Uiso 1 1 calc R U . . .
C15 C 0.2196(3) 0.04564(16) 0.3271(3) 0.0483(8) Uani 1 1 d . . . . .
H15 H 0.175114 0.005053 0.329144 0.058 Uiso 1 1 calc R U . . .
C16 C 0.2671(3) 0.08154(15) 0.4232(2) 0.0408(7) Uani 1 1 d . . . . .
H16 H 0.255263 0.065178 0.491500 0.049 Uiso 1 1 calc R U . . .
C17 C 0.3327(3) 0.14161(14) 0.4238(2) 0.0328(6) Uani 1 1 d . . . . .
C18 C 0.3873(3) 0.17952(14) 0.5257(2) 0.0315(6) Uani 1 1 d . . . . .
C19 C 0.3850(3) 0.15669(15) 0.6326(2) 0.0389(7) Uani 1 1 d . . . . .
H19 H 0.344754 0.115616 0.638949 0.047 Uiso 1 1 calc R U . . .
C20 C 0.4402(3) 0.19325(16) 0.7271(2) 0.0442(8) Uani 1 1 d . . . . .
H20 H 0.438241 0.177082 0.798218 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4990(3) 0.25349(16) 0.7203(2) 0.0436(8) Uani 1 1 d . . . . .
H21 H 0.537314 0.278309 0.786498 0.052 Uiso 1 1 calc R U . . .
C22 C 0.5016(3) 0.27710(15) 0.6176(2) 0.0367(7) Uani 1 1 d . . . . .
H22 H 0.540104 0.318773 0.612923 0.044 Uiso 1 1 calc R U . . .
C23 C 0.4480(3) 0.24032(14) 0.5191(2) 0.0309(6) Uani 1 1 d . . . . .
C24 C 0.4583(3) 0.26447(13) 0.4119(2) 0.0304(6) Uani 1 1 d . . . . .
C25 C 0.5254(3) 0.32887(14) 0.4088(2) 0.0327(6) Uani 1 1 d . . . . .
C26 C 0.6730(3) 0.33768(14) 0.4179(2) 0.0358(6) Uani 1 1 d . . . . .
H26 H 0.737980 0.302755 0.424421 0.043 Uiso 1 1 calc R U . . .
C27 C 0.7130(3) 0.40058(15) 0.4164(2) 0.0391(7) Uani 1 1 d . . . . .
C28 C 0.4532(3) 0.38547(14) 0.4013(2) 0.0386(7) Uani 1 1 d . . . . .
C29 C 0.8590(4) 0.42886(17) 0.4297(3) 0.0540(9) Uani 1 1 d . . . . .
H29A H 0.931176 0.394641 0.450175 0.081 Uiso 1 1 calc R U . . .
H29B H 0.879137 0.461689 0.489037 0.081 Uiso 1 1 calc R U . . .
H29C H 0.861724 0.448681 0.358693 0.081 Uiso 1 1 calc R U . . .
C30 C 0.2987(3) 0.39564(17) 0.3942(3) 0.0540(9) Uani 1 1 d . . . . .
H30A H 0.252570 0.353770 0.395787 0.081 Uiso 1 1 calc R U . . .
H30B H 0.250779 0.418082 0.324029 0.081 Uiso 1 1 calc R U . . .
H30C H 0.291653 0.421723 0.458306 0.081 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 1.722(3) . ?
S1 C6 1.724(3) . ?
S2 C27 1.724(3) . ?
S2 C28 1.730(3) . ?
S2 S2 3.6921(17) 3_666 ?
C1 C2 1.373(4) . ?
C1 C5 1.402(4) . ?
C1 C6 1.465(4) . ?
C2 C3 1.383(4) . ?
C2 H2 0.9500 . ?
C3 N1 1.335(4) . ?
C3 H3 0.9500 . ?
N1 C4 1.333(5) . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.370(4) . ?
C7 C8 1.428(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.364(4) . ?
C8 C11 1.496(4) . ?
C9 C10 1.493(5) . ?
C9 C28 4.548(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C24 1.365(4) . ?
C11 C12 1.444(4) . ?
C12 C13 1.410(4) . ?
C12 C17 1.421(4) . ?
C13 C14 1.367(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.369(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.454(4) . ?
C18 C23 1.404(4) . ?
C18 C19 1.415(4) . ?
C19 C20 1.370(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.408(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.452(4) . ?
C24 C25 1.492(4) . ?
C25 C28 1.357(4) . ?
C25 C26 1.422(4) . ?
C26 C27 1.362(4) . ?
C26 H26 0.9500 . ?
C27 C29 1.504(4) . ?
C28 C30 1.498(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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 C6 92.67(15) . . ?
C27 S2 C28 92.95(15) . . ?
C27 S2 S2 134.85(10) . 3_666 ?
C28 S2 S2 95.59(11) . 3_666 ?
C2 C1 C5 116.9(3) . . ?
C2 C1 C6 121.5(3) . . ?
C5 C1 C6 121.6(3) . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
N1 C3 C2 124.7(3) . . ?
N1 C3 H3 117.7 . . ?
C2 C3 H3 117.7 . . ?
C4 N1 C3 115.2(3) . . ?
N1 C4 C5 124.8(3) . . ?
N1 C4 H4 117.6 . . ?
C5 C4 H4 117.6 . . ?
C4 C5 C1 118.8(3) . . ?
C4 C5 H5 120.6 . . ?
C1 C5 H5 120.6 . . ?
C7 C6 C1 128.1(3) . . ?
C7 C6 S1 110.4(2) . . ?
C1 C6 S1 121.5(2) . . ?
C6 C7 C8 113.3(3) . . ?
C6 C7 H7 123.4 . . ?
C8 C7 H7 123.4 . . ?
C9 C8 C7 112.5(3) . . ?
C9 C8 C11 124.6(3) . . ?
C7 C8 C11 122.7(3) . . ?
C8 C9 C10 128.5(3) . . ?
C8 C9 S1 111.1(2) . . ?
C10 C9 S1 120.3(2) . . ?
C8 C9 C28 38.85(16) . . ?
C10 C9 C28 122.3(2) . . ?
S1 C9 C28 101.96(14) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C24 C11 C12 120.2(2) . . ?
C24 C11 C8 119.4(2) . . ?
C12 C11 C8 120.4(2) . . ?
C13 C12 C17 118.8(3) . . ?
C13 C12 C11 120.9(2) . . ?
C17 C12 C11 120.3(2) . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C12 118.3(3) . . ?
C16 C17 C18 122.6(2) . . ?
C12 C17 C18 119.1(3) . . ?
C23 C18 C19 118.3(3) . . ?
C23 C18 C17 119.3(2) . . ?
C19 C18 C17 122.3(3) . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 121.0(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 119.5(2) . . ?
C18 C23 C24 120.2(2) . . ?
C22 C23 C24 120.2(3) . . ?
C11 C24 C23 120.8(3) . . ?
C11 C24 C25 120.7(2) . . ?
C23 C24 C25 118.5(2) . . ?
C28 C25 C26 112.8(3) . . ?
C28 C25 C24 123.5(3) . . ?
C26 C25 C24 123.6(3) . . ?
C27 C26 C25 114.1(3) . . ?
C27 C26 H26 122.9 . . ?
C25 C26 H26 122.9 . . ?
C26 C27 C29 129.6(3) . . ?
C26 C27 S2 109.7(2) . . ?
C29 C27 S2 120.7(2) . . ?
C25 C28 C30 128.2(3) . . ?
C25 C28 S2 110.4(2) . . ?
C30 C28 S2 121.4(2) . . ?
C25 C28 C9 43.50(15) . . ?
C30 C28 C9 113.87(19) . . ?
S2 C28 C9 108.41(13) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
C5 C1 C2 C3 0.7(4) . . . . ?
C6 C1 C2 C3 -178.9(3) . . . . ?
C1 C2 C3 N1 -1.0(5) . . . . ?
C2 C3 N1 C4 0.5(5) . . . . ?
C3 N1 C4 C5 0.3(6) . . . . ?
N1 C4 C5 C1 -0.6(6) . . . . ?
C2 C1 C5 C4 0.0(5) . . . . ?
C6 C1 C5 C4 179.6(3) . . . . ?
C2 C1 C6 C7 -20.4(5) . . . . ?
C5 C1 C6 C7 160.1(3) . . . . ?
C2 C1 C6 S1 161.3(2) . . . . ?
C5 C1 C6 S1 -18.2(4) . . . . ?
C9 S1 C6 C7 -0.3(2) . . . . ?
C9 S1 C6 C1 178.2(2) . . . . ?
C1 C6 C7 C8 -177.2(3) . . . . ?
S1 C6 C7 C8 1.2(3) . . . . ?
C6 C7 C8 C9 -1.7(4) . . . . ?
C6 C7 C8 C11 174.5(3) . . . . ?
C7 C8 C9 C10 179.9(3) . . . . ?
C11 C8 C9 C10 3.8(5) . . . . ?
C7 C8 C9 S1 1.3(3) . . . . ?
C11 C8 C9 S1 -174.8(2) . . . . ?
C7 C8 C9 C28 84.1(3) . . . . ?
C11 C8 C9 C28 -92.0(3) . . . . ?
C6 S1 C9 C8 -0.6(2) . . . . ?
C6 S1 C9 C10 -179.3(3) . . . . ?
C6 S1 C9 C28 -40.10(12) . . . . ?
C9 C8 C11 C24 104.6(3) . . . . ?
C7 C8 C11 C24 -71.1(4) . . . . ?
C9 C8 C11 C12 -76.2(4) . . . . ?
C7 C8 C11 C12 108.1(3) . . . . ?
C24 C11 C12 C13 179.6(3) . . . . ?
C8 C11 C12 C13 0.4(4) . . . . ?
C24 C11 C12 C17 0.9(4) . . . . ?
C8 C11 C12 C17 -178.3(3) . . . . ?
C17 C12 C13 C14 0.6(4) . . . . ?
C11 C12 C13 C14 -178.2(3) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C14 C15 C16 C17 0.2(5) . . . . ?
C15 C16 C17 C12 0.3(4) . . . . ?
C15 C16 C17 C18 -178.3(3) . . . . ?
C13 C12 C17 C16 -0.6(4) . . . . ?
C11 C12 C17 C16 178.1(3) . . . . ?
C13 C12 C17 C18 177.9(3) . . . . ?
C11 C12 C17 C18 -3.3(4) . . . . ?
C16 C17 C18 C23 -178.1(3) . . . . ?
C12 C17 C18 C23 3.4(4) . . . . ?
C16 C17 C18 C19 3.5(4) . . . . ?
C12 C17 C18 C19 -175.0(3) . . . . ?
C23 C18 C19 C20 0.2(4) . . . . ?
C17 C18 C19 C20 178.6(3) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C21 C22 C23 -1.3(5) . . . . ?
C19 C18 C23 C22 -1.3(4) . . . . ?
C17 C18 C23 C22 -179.7(2) . . . . ?
C19 C18 C23 C24 177.3(3) . . . . ?
C17 C18 C23 C24 -1.1(4) . . . . ?
C21 C22 C23 C18 1.9(4) . . . . ?
C21 C22 C23 C24 -176.8(3) . . . . ?
C12 C11 C24 C23 1.5(4) . . . . ?
C8 C11 C24 C23 -179.3(2) . . . . ?
C12 C11 C24 C25 179.2(3) . . . . ?
C8 C11 C24 C25 -1.6(4) . . . . ?
C18 C23 C24 C11 -1.4(4) . . . . ?
C22 C23 C24 C11 177.2(3) . . . . ?
C18 C23 C24 C25 -179.1(2) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C11 C24 C25 C28 98.0(3) . . . . ?
C23 C24 C25 C28 -84.3(3) . . . . ?
C11 C24 C25 C26 -84.5(3) . . . . ?
C23 C24 C25 C26 93.2(3) . . . . ?
C28 C25 C26 C27 -0.5(3) . . . . ?
C24 C25 C26 C27 -178.2(2) . . . . ?
C25 C26 C27 C29 176.6(3) . . . . ?
C25 C26 C27 S2 -0.4(3) . . . . ?
C28 S2 C27 C26 0.9(2) . . . . ?
S2 S2 C27 C26 101.8(2) 3_666 . . . ?
C28 S2 C27 C29 -176.4(2) . . . . ?
S2 S2 C27 C29 -75.5(3) 3_666 . . . ?
C26 C25 C28 C30 -178.0(3) . . . . ?
C24 C25 C28 C30 -0.2(5) . . . . ?
C26 C25 C28 S2 1.1(3) . . . . ?
C24 C25 C28 S2 178.9(2) . . . . ?
C26 C25 C28 C9 96.7(3) . . . . ?
C24 C25 C28 C9 -85.6(3) . . . . ?
C27 S2 C28 C25 -1.1(2) . . . . ?
S2 S2 C28 C25 -136.76(19) 3_666 . . . ?
C27 S2 C28 C30 178.0(3) . . . . ?
S2 S2 C28 C30 42.4(3) 3_666 . . . ?
C27 S2 C28 C9 -47.38(13) . . . . ?
S2 S2 C28 C9 177.01(8) 3_666 . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................


####################################################################### 
# 
# 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_1p1
_database_code_depnum_ccdc_archive 'CCDC 2517059'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
#data_DJE49xB1

#------------------------------------------------------------------------------#
# Date of experiment: 15 mai 2025                                              #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H23 N S2'
_chemical_formula_sum            'C30 H23 N S2'
_chemical_formula_weight         461.61
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'P 32'
_space_group_name_Hall           'P 32'
_space_group_IT_number           145
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   14.1850(7)
_cell_length_b                   14.1850
_cell_length_c                   10.2116(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1779.4(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9812
_cell_measurement_theta_min      3.5980
_cell_measurement_theta_max      74.6035
_cell_measurement_wavelength     1.541840


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0078098
_diffrn_orient_matrix_UB_21      0.0658735
_diffrn_orient_matrix_UB_31      -0.0471815
_diffrn_orient_matrix_UB_12      -0.0659180
_diffrn_orient_matrix_UB_22      0.0343205
_diffrn_orient_matrix_UB_32      -0.0332165
_diffrn_orient_matrix_UB_13      -0.0097063
_diffrn_orient_matrix_UB_23      0.0574998
_diffrn_orient_matrix_UB_33      0.0786731


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             726
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_T_max  0.860

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_number            24908
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.598
_diffrn_reflns_theta_max         74.604
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             4711
_reflns_number_gt                4637
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_max     0.942
_reflns_Friedel_fraction_full    0.945

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2025)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0447P)²+0.1574P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         4711
_refine_ls_number_parameters     302
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0680
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.001(12)

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
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'

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 0.00162(4) 0.05867(4) 0.13947(5) 0.03349(13) Uani 1 1 d . . . . .
S2 S 0.06189(4) 0.45724(4) -0.02302(5) 0.03013(13) Uani 1 1 d . . . . .
N1 N -0.23024(16) 0.51865(18) 0.2465(2) 0.0409(5) Uani 1 1 d . . . . .
C1 C 0.26191(16) 0.34040(16) 0.24707(19) 0.0235(4) Uani 1 1 d . . . . .
C2 C 0.34947(16) 0.33019(16) 0.30488(18) 0.0239(4) Uani 1 1 d . . . . .
C3 C 0.33372(18) 0.22745(17) 0.3428(2) 0.0300(4) Uani 1 1 d . . . . .
H3 H 0.264543 0.164340 0.330150 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4165(2) 0.21719(19) 0.3975(2) 0.0348(5) Uani 1 1 d . . . . .
H4 H 0.404236 0.147458 0.422632 0.042 Uiso 1 1 calc R U . . .
C5 C 0.51859(19) 0.3091(2) 0.4163(2) 0.0354(5) Uani 1 1 d . . . . .
H5 H 0.576086 0.301706 0.453020 0.043 Uiso 1 1 calc R U . . .
C6 C 0.53635(18) 0.41067(19) 0.3818(2) 0.0309(4) Uani 1 1 d . . . . .
H6 H 0.605726 0.472832 0.397061 0.037 Uiso 1 1 calc R U . . .
C7 C 0.45317(15) 0.42390(16) 0.32411(19) 0.0238(4) Uani 1 1 d . . . . .
C8 C 0.47041(16) 0.52986(16) 0.28525(18) 0.0240(4) Uani 1 1 d . . . . .
C9 C 0.57341(17) 0.62563(18) 0.2939(2) 0.0284(4) Uani 1 1 d . . . . .
H9 H 0.634206 0.620927 0.324380 0.034 Uiso 1 1 calc R U . . .
C10 C 0.58709(18) 0.72525(18) 0.2591(2) 0.0319(4) Uani 1 1 d . . . . .
H10 H 0.656981 0.788437 0.265964 0.038 Uiso 1 1 calc R U . . .
C11 C 0.49880(18) 0.73454(17) 0.2135(2) 0.0305(4) Uani 1 1 d . . . . .
H11 H 0.508224 0.803819 0.191521 0.037 Uiso 1 1 calc R U . . .
C12 C 0.39823(18) 0.64213(17) 0.2009(2) 0.0280(4) Uani 1 1 d . . . . .
H12 H 0.338634 0.648335 0.169024 0.034 Uiso 1 1 calc R U . . .
C13 C 0.38193(16) 0.53831(16) 0.23434(18) 0.0231(4) Uani 1 1 d . . . . .
C14 C 0.27778(16) 0.44106(17) 0.21432(19) 0.0238(4) Uani 1 1 d . . . . .
C15 C 0.15388(17) 0.24092(16) 0.2249(2) 0.0259(4) Uani 1 1 d . . . . .
C16 C 0.05780(17) 0.21623(16) 0.2966(2) 0.0267(4) Uani 1 1 d . . . . .
H16 H 0.056013 0.262870 0.362140 0.032 Uiso 1 1 calc R U . . .
C17 C -0.03071(17) 0.12016(18) 0.2629(2) 0.0293(4) Uani 1 1 d . . . . .
C18 C 0.13608(17) 0.16213(18) 0.1353(2) 0.0305(4) Uani 1 1 d . . . . .
C19 C -0.14207(19) 0.0630(2) 0.3232(3) 0.0407(5) Uani 1 1 d . . . . .
H19A H -0.147429 0.110371 0.389087 0.061 Uiso 1 1 calc R U . . .
H19B H -0.154559 -0.004488 0.364891 0.061 Uiso 1 1 calc R U . . .
H19C H -0.196939 0.045917 0.255028 0.061 Uiso 1 1 calc R U . . .
C20 C 0.2137(2) 0.1547(2) 0.0430(3) 0.0454(6) Uani 1 1 d . . . . .
H20A H 0.272333 0.228148 0.021107 0.068 Uiso 1 1 calc R U . . .
H20B H 0.175113 0.117185 -0.037027 0.068 Uiso 1 1 calc R U . . .
H20C H 0.244687 0.113962 0.084493 0.068 Uiso 1 1 calc R U . . .
C21 C 0.18857(16) 0.45123(15) 0.15080(19) 0.0241(4) Uani 1 1 d . . . . .
C22 C 0.11174(16) 0.46978(16) 0.21896(19) 0.0242(4) Uani 1 1 d . . . . .
H22 H 0.112255 0.477918 0.311337 0.029 Uiso 1 1 calc R U . . .
C23 C 0.03736(16) 0.47474(16) 0.1389(2) 0.0248(4) Uani 1 1 d . . . . .
C24 C 0.17161(17) 0.44213(18) 0.0188(2) 0.0289(4) Uani 1 1 d . . . . .
C25 C 0.2332(2) 0.4197(3) -0.0836(2) 0.0436(6) Uani 1 1 d . . . . .
H25A H 0.299403 0.426218 -0.044986 0.065 Uiso 1 1 calc R U . . .
H25B H 0.252853 0.472379 -0.155079 0.065 Uiso 1 1 calc R U . . .
H25C H 0.187551 0.345867 -0.117809 0.065 Uiso 1 1 calc R U . . .
C26 C -0.05385(16) 0.49015(15) 0.1751(2) 0.0251(4) Uani 1 1 d . . . . .
C27 C -0.08831(18) 0.48035(18) 0.3049(2) 0.0322(4) Uani 1 1 d . . . . .
H27 H -0.052793 0.463248 0.371869 0.039 Uiso 1 1 calc R U . . .
C28 C -0.1751(2) 0.4958(2) 0.3352(3) 0.0392(5) Uani 1 1 d . . . . .
H28 H -0.196541 0.489873 0.424282 0.047 Uiso 1 1 calc R U . . .
C29 C -0.19729(19) 0.5262(2) 0.1225(3) 0.0387(5) Uani 1 1 d . . . . .
H29 H -0.235853 0.541168 0.057396 0.046 Uiso 1 1 calc R U . . .
C30 C -0.11087(19) 0.5139(2) 0.0822(2) 0.0345(5) Uani 1 1 d . . . . .
H30 H -0.090753 0.521503 -0.007550 0.041 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 C17 1.720(2) . ?
S1 C18 1.730(2) . ?
S1 S1 3.6890(4) 2_554 ?
S2 C24 1.728(2) . ?
S2 C23 1.733(2) . ?
N1 C29 1.334(4) . ?
N1 C28 1.338(4) . ?
C1 C14 1.371(3) . ?
C1 C2 1.446(3) . ?
C1 C15 1.493(3) . ?
C2 C3 1.414(3) . ?
C2 C7 1.419(3) . ?
C3 C4 1.372(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.413(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.452(3) . ?
C8 C9 1.415(3) . ?
C8 C13 1.418(3) . ?
C9 C10 1.374(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.403(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.414(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.445(3) . ?
C14 C21 1.492(3) . ?
C15 C18 1.367(3) . ?
C15 C16 1.428(3) . ?
C16 C17 1.357(3) . ?
C16 H16 0.9500 . ?
C17 C19 1.501(3) . ?
C18 C20 1.492(3) . ?
C18 C24 3.930(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.364(3) . ?
C21 C22 1.424(3) . ?
C22 C23 1.364(3) . ?
C22 H22 0.9500 . ?
C23 C26 1.463(3) . ?
C24 C25 1.494(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C30 1.393(3) . ?
C26 C27 1.395(3) . ?
C27 C28 1.389(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.385(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?

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
C17 S1 C18 92.77(10) . . ?
C17 S1 S1 147.17(7) . 2_554 ?
C18 S1 S1 105.46(8) . 2_554 ?
C24 S2 C23 92.28(10) . . ?
C29 N1 C28 116.0(2) . . ?
C14 C1 C2 120.11(18) . . ?
C14 C1 C15 120.26(17) . . ?
C2 C1 C15 119.62(17) . . ?
C3 C2 C7 118.90(18) . . ?
C3 C2 C1 120.93(18) . . ?
C7 C2 C1 120.16(17) . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 121.1(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C2 118.46(18) . . ?
C6 C7 C8 122.13(18) . . ?
C2 C7 C8 119.41(17) . . ?
C9 C8 C13 118.32(18) . . ?
C9 C8 C7 122.36(18) . . ?
C13 C8 C7 119.31(17) . . ?
C10 C9 C8 121.22(19) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.60(19) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.3(2) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 121.36(19) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C8 119.08(18) . . ?
C12 C13 C14 121.11(18) . . ?
C8 C13 C14 119.78(17) . . ?
C1 C14 C13 121.11(18) . . ?
C1 C14 C21 120.08(18) . . ?
C13 C14 C21 118.74(17) . . ?
C18 C15 C16 112.30(18) . . ?
C18 C15 C1 123.86(19) . . ?
C16 C15 C1 123.83(18) . . ?
C17 C16 C15 113.96(19) . . ?
C17 C16 H16 123.0 . . ?
C15 C16 H16 123.0 . . ?
C16 C17 C19 129.3(2) . . ?
C16 C17 S1 110.37(16) . . ?
C19 C17 S1 120.17(18) . . ?
C15 C18 C20 129.7(2) . . ?
C15 C18 S1 110.58(16) . . ?
C20 C18 S1 119.69(17) . . ?
C15 C18 C24 59.89(12) . . ?
C20 C18 C24 98.86(16) . . ?
S1 C18 C24 113.24(10) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C22 112.67(18) . . ?
C24 C21 C14 122.58(18) . . ?
C22 C21 C14 124.74(18) . . ?
C23 C22 C21 113.57(18) . . ?
C23 C22 H22 123.2 . . ?
C21 C22 H22 123.2 . . ?
C22 C23 C26 128.38(19) . . ?
C22 C23 S2 110.39(15) . . ?
C26 C23 S2 121.21(15) . . ?
C21 C24 C25 128.1(2) . . ?
C21 C24 S2 111.08(16) . . ?
C25 C24 S2 120.78(16) . . ?
C21 C24 C18 73.98(12) . . ?
C25 C24 C18 77.89(15) . . ?
S2 C24 C18 122.14(10) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C30 C26 C27 117.0(2) . . ?
C30 C26 C23 121.85(19) . . ?
C27 C26 C23 121.13(19) . . ?
C28 C27 C26 119.3(2) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
N1 C28 C27 124.0(2) . . ?
N1 C28 H28 118.0 . . ?
C27 C28 H28 118.0 . . ?
N1 C29 C30 124.6(2) . . ?
N1 C29 H29 117.7 . . ?
C30 C29 H29 117.7 . . ?
C29 C30 C26 119.1(2) . . ?
C29 C30 H30 120.5 . . ?
C26 C30 H30 120.5 . . ?

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
C14 C1 C2 C3 178.15(19) . . . . ?
C15 C1 C2 C3 -1.1(3) . . . . ?
C14 C1 C2 C7 -2.0(3) . . . . ?
C15 C1 C2 C7 178.77(17) . . . . ?
C7 C2 C3 C4 0.1(3) . . . . ?
C1 C2 C3 C4 179.9(2) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C4 C5 C6 C7 -1.5(3) . . . . ?
C5 C6 C7 C2 1.4(3) . . . . ?
C5 C6 C7 C8 -179.1(2) . . . . ?
C3 C2 C7 C6 -0.6(3) . . . . ?
C1 C2 C7 C6 179.52(18) . . . . ?
C3 C2 C7 C8 179.85(18) . . . . ?
C1 C2 C7 C8 0.0(3) . . . . ?
C6 C7 C8 C9 4.6(3) . . . . ?
C2 C7 C8 C9 -175.91(17) . . . . ?
C6 C7 C8 C13 -176.64(18) . . . . ?
C2 C7 C8 C13 2.9(3) . . . . ?
C13 C8 C9 C10 2.6(3) . . . . ?
C7 C8 C9 C10 -178.62(19) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C10 C11 C12 -1.5(3) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C11 C12 C13 C8 1.7(3) . . . . ?
C11 C12 C13 C14 -176.65(19) . . . . ?
C9 C8 C13 C12 -3.3(3) . . . . ?
C7 C8 C13 C12 177.84(17) . . . . ?
C9 C8 C13 C14 175.07(18) . . . . ?
C7 C8 C13 C14 -3.7(3) . . . . ?
C2 C1 C14 C13 1.1(3) . . . . ?
C15 C1 C14 C13 -179.65(18) . . . . ?
C2 C1 C14 C21 178.05(17) . . . . ?
C15 C1 C14 C21 -2.7(3) . . . . ?
C12 C13 C14 C1 -179.84(18) . . . . ?
C8 C13 C14 C1 1.8(3) . . . . ?
C12 C13 C14 C21 3.2(3) . . . . ?
C8 C13 C14 C21 -175.19(17) . . . . ?
C14 C1 C15 C18 112.5(2) . . . . ?
C2 C1 C15 C18 -68.3(3) . . . . ?
C14 C1 C15 C16 -68.7(3) . . . . ?
C2 C1 C15 C16 110.5(2) . . . . ?
C18 C15 C16 C17 0.6(3) . . . . ?
C1 C15 C16 C17 -178.32(18) . . . . ?
C15 C16 C17 C19 174.4(2) . . . . ?
C15 C16 C17 S1 -1.0(2) . . . . ?
C18 S1 C17 C16 0.96(17) . . . . ?
S1 S1 C17 C16 -123.59(15) 2_554 . . . ?
C18 S1 C17 C19 -174.96(19) . . . . ?
S1 S1 C17 C19 60.5(2) 2_554 . . . ?
C16 C15 C18 C20 -178.7(2) . . . . ?
C1 C15 C18 C20 0.2(4) . . . . ?
C16 C15 C18 S1 0.2(2) . . . . ?
C1 C15 C18 S1 179.06(16) . . . . ?
C16 C15 C18 C24 105.80(17) . . . . ?
C1 C15 C18 C24 -75.30(18) . . . . ?
C17 S1 C18 C15 -0.64(18) . . . . ?
S1 S1 C18 C15 151.76(14) 2_554 . . . ?
C17 S1 C18 C20 178.4(2) . . . . ?
S1 S1 C18 C20 -29.2(2) 2_554 . . . ?
C17 S1 C18 C24 -65.68(11) . . . . ?
S1 S1 C18 C24 86.72(8) 2_554 . . . ?
C1 C14 C21 C24 -85.5(3) . . . . ?
C13 C14 C21 C24 91.5(2) . . . . ?
C1 C14 C21 C22 93.6(2) . . . . ?
C13 C14 C21 C22 -89.4(2) . . . . ?
C24 C21 C22 C23 -0.1(3) . . . . ?
C14 C21 C22 C23 -179.30(18) . . . . ?
C21 C22 C23 C26 178.53(18) . . . . ?
C21 C22 C23 S2 -0.4(2) . . . . ?
C24 S2 C23 C22 0.52(16) . . . . ?
C24 S2 C23 C26 -178.47(16) . . . . ?
C22 C21 C24 C25 -178.2(2) . . . . ?
C14 C21 C24 C25 1.1(4) . . . . ?
C22 C21 C24 S2 0.4(2) . . . . ?
C14 C21 C24 S2 179.71(15) . . . . ?
C22 C21 C24 C18 -118.41(16) . . . . ?
C14 C21 C24 C18 60.86(17) . . . . ?
C23 S2 C24 C21 -0.55(17) . . . . ?
C23 S2 C24 C25 178.2(2) . . . . ?
C23 S2 C24 C18 83.30(11) . . . . ?
C22 C23 C26 C30 167.7(2) . . . . ?
S2 C23 C26 C30 -13.5(3) . . . . ?
C22 C23 C26 C27 -13.0(3) . . . . ?
S2 C23 C26 C27 165.75(17) . . . . ?
C30 C26 C27 C28 -0.9(3) . . . . ?
C23 C26 C27 C28 179.86(19) . . . . ?
C29 N1 C28 C27 0.0(4) . . . . ?
C26 C27 C28 N1 0.9(4) . . . . ?
C28 N1 C29 C30 -1.0(4) . . . . ?
N1 C29 C30 C26 1.1(4) . . . . ?
C27 C26 C30 C29 -0.1(3) . . . . ?
C23 C26 C30 C29 179.2(2) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................


####################################################################### 
# 
# 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_1p2
_database_code_depnum_ccdc_archive 'CCDC 2517060'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
#data_DJE49B2

#------------------------------------------------------------------------------#
# Date of experiment: 17 juin 2025                                             #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H23 N S2'
_chemical_formula_sum            'C30 H23 N S2'
_chemical_formula_weight         461.61
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'P 31'
_space_group_name_Hall           'P 31'
_space_group_IT_number           144
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'

_cell_length_a                   14.1860(11)
_cell_length_b                   14.1860
_cell_length_c                   10.2088(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1779.2(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7356
_cell_measurement_theta_min      3.5994
_cell_measurement_theta_max      77.0592
_cell_measurement_wavelength     1.541840


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0267444
_diffrn_orient_matrix_UB_21      0.0347171
_diffrn_orient_matrix_UB_31      0.0686373
_diffrn_orient_matrix_UB_12      0.0509386
_diffrn_orient_matrix_UB_22      -0.0405069
_diffrn_orient_matrix_UB_32      0.0489496
_diffrn_orient_matrix_UB_13      0.0763232
_diffrn_orient_matrix_UB_23      0.0372641
_diffrn_orient_matrix_UB_33      -0.0485876


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             726
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_T_max  0.907

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.10-0       #
# Total number of scans:        7                                              #
#                                                                              #
# ....[fast scans included]:                                                   #
#    . Total number of frames :      893                                       #
#    . Total length of scans  :   893.00 (deg.)                                #
#    . Mean rotation speed    :     9.91 sec./deg.                             #
#    . Total exposition time  :      2 h 27 min. [147 min.]                    #
#                                                                              #
#                                                                              #
# ....[fast scans excluded]:                                                   #
#    . Total number of frames :      713                                       #
#    . Total length of scans  :   713.00 (deg.)                                #
#    . Mean rotation speed    :    12.16 sec./deg.                             #
#    . Total exposition time  :      2 h 24 min. [144 min.]                    #
#                                                                              #
#                                                                              #
# Measurement mode           : shutterless mode                                #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     1.0  1.00    34.0   180  180.0   55.0    0.0    0.0   54.7 150.0 #
#  2 Omega   16.0  1.00    34.0    97   97.0  105.5  108.1  320.0  -44.5 150.0 #
#  3 Phi      4.0  1.00    34.0   228  228.0   52.0   54.4  198.4  -44.5 150.0 #
#  4 Omega   16.0  1.00    34.0    97   97.0  105.5  205.1  280.0  -44.5 150.0 #
#  5 Omega   16.0  1.00    34.0    97   97.0  105.5  205.1  200.0  -44.5 150.0 #
#  6 Omega   16.0  1.00    34.0    97   97.0  105.5  205.1    0.0  -44.5 150.0 #
#  7 Omega   16.0  1.00    34.0    97   97.0  105.5  108.1   80.0  -44.5 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_number            8909
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.598
_diffrn_reflns_theta_max         77.373
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_reflns_number_total             4341
_reflns_number_gt                4244
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_max     0.738
_reflns_Friedel_fraction_full    0.776

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2024)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0607P)²+0.1998P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         4341
_refine_ls_number_parameters     302
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.017(16)

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
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'

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
C1 C 0.2055(3) 0.0630(3) 0.6576(3) 0.0402(7) Uani 1 1 d . . . . .
H1A H 0.259782 0.111225 0.721525 0.060 Uiso 1 1 calc R U . . .
H1B H 0.241370 0.044063 0.588871 0.060 Uiso 1 1 calc R U . . .
H1C H 0.150888 -0.003448 0.701597 0.060 Uiso 1 1 calc R U . . .
C2 C 0.1509(2) 0.1201(2) 0.5974(3) 0.0290(5) Uani 1 1 d . . . . .
C3 C 0.1586(2) 0.2159(2) 0.6309(3) 0.0275(5) Uani 1 1 d . . . . .
H3 H 0.207086 0.262527 0.696398 0.033 Uiso 1 1 calc R U . . .
C4 C 0.0870(2) 0.2410(2) 0.5589(3) 0.0264(5) Uani 1 1 d . . . . .
C5 C 0.0261(2) 0.1620(2) 0.4693(3) 0.0308(6) Uani 1 1 d . . . . .
C6 C -0.0592(3) 0.1546(3) 0.3771(4) 0.0445(8) Uani 1 1 d . . . . .
H6A H -0.131070 0.112432 0.417843 0.067 Uiso 1 1 calc R U . . .
H6B H -0.057133 0.118575 0.296097 0.067 Uiso 1 1 calc R U . . .
H6C H -0.045374 0.227980 0.356748 0.067 Uiso 1 1 calc R U . . .
C7 C 0.0786(2) 0.3404(2) 0.5809(2) 0.0236(5) Uani 1 1 d . . . . .
C8 C -0.0194(2) 0.3299(2) 0.6392(2) 0.0246(5) Uani 1 1 d . . . . .
C9 C -0.1061(2) 0.2274(2) 0.6772(3) 0.0301(5) Uani 1 1 d . . . . .
H9 H -0.099805 0.164422 0.664872 0.036 Uiso 1 1 calc R U . . .
C10 C -0.1994(2) 0.2168(3) 0.7317(3) 0.0343(6) Uani 1 1 d . . . . .
H10 H -0.257097 0.147089 0.756435 0.041 Uiso 1 1 calc R U . . .
C11 C -0.2092(2) 0.3093(3) 0.7504(3) 0.0362(6) Uani 1 1 d . . . . .
H11 H -0.274002 0.302102 0.787155 0.043 Uiso 1 1 calc R U . . .
C12 C -0.1258(2) 0.4103(3) 0.7162(3) 0.0310(6) Uani 1 1 d . . . . .
H12 H -0.132907 0.472506 0.731520 0.037 Uiso 1 1 calc R U . . .
C13 C -0.0291(2) 0.4236(2) 0.6583(2) 0.0245(5) Uani 1 1 d . . . . .
C14 C 0.0592(2) 0.5298(2) 0.6196(2) 0.0244(5) Uani 1 1 d . . . . .
C15 C 0.0523(3) 0.6253(2) 0.6282(3) 0.0291(5) Uani 1 1 d . . . . .
H15 H -0.013101 0.620662 0.659070 0.035 Uiso 1 1 calc R U . . .
C16 C 0.1381(3) 0.7253(2) 0.5930(3) 0.0317(6) Uani 1 1 d . . . . .
H16 H 0.131400 0.788464 0.599377 0.038 Uiso 1 1 calc R U . . .
C17 C 0.2355(3) 0.7340(2) 0.5478(3) 0.0301(6) Uani 1 1 d . . . . .
H17 H 0.295559 0.803200 0.526140 0.036 Uiso 1 1 calc R U . . .
C18 C 0.2438(2) 0.6419(2) 0.5350(3) 0.0281(5) Uani 1 1 d . . . . .
H18 H 0.309605 0.648210 0.502960 0.034 Uiso 1 1 calc R U . . .
C19 C 0.1565(2) 0.5382(2) 0.5684(2) 0.0240(5) Uani 1 1 d . . . . .
C20 C 0.1633(2) 0.4410(2) 0.5486(2) 0.0241(5) Uani 1 1 d . . . . .
C21 C 0.2624(2) 0.4509(2) 0.4852(3) 0.0244(5) Uani 1 1 d . . . . .
C22 C 0.2708(2) 0.4422(2) 0.3530(3) 0.0296(6) Uani 1 1 d . . . . .
C23 C 0.1863(3) 0.4198(3) 0.2507(3) 0.0438(8) Uani 1 1 d . . . . .
H23A H 0.156892 0.345425 0.217672 0.066 Uiso 1 1 calc R U . . .
H23B H 0.219489 0.471523 0.178354 0.066 Uiso 1 1 calc R U . . .
H23C H 0.127436 0.427775 0.289223 0.066 Uiso 1 1 calc R U . . .
C24 C 0.3579(2) 0.4697(2) 0.5533(2) 0.0247(5) Uani 1 1 d . . . . .
H24 H 0.365515 0.477885 0.645663 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4376(2) 0.4749(2) 0.4733(3) 0.0249(5) Uani 1 1 d . . . . .
C26 C 0.5436(2) 0.4899(2) 0.5093(3) 0.0258(5) Uani 1 1 d . . . . .
C27 C 0.5683(3) 0.4801(2) 0.6392(3) 0.0328(6) Uani 1 1 d . . . . .
H27 H 0.515895 0.463212 0.706370 0.039 Uiso 1 1 calc R U . . .
C28 C 0.6704(3) 0.4953(3) 0.6688(4) 0.0393(7) Uani 1 1 d . . . . .
H28 H 0.685823 0.488912 0.757823 0.047 Uiso 1 1 calc R U . . .
N29 N 0.7487(2) 0.5183(2) 0.5805(3) 0.0410(6) Uani 1 1 d . . . . .
C30 C 0.7237(3) 0.5262(3) 0.4571(4) 0.0386(7) Uani 1 1 d . . . . .
H30 H 0.777401 0.541436 0.392157 0.046 Uiso 1 1 calc R U . . .
C31 C 0.6248(3) 0.5137(3) 0.4161(3) 0.0340(6) Uani 1 1 d . . . . .
H31 H 0.612393 0.521171 0.326277 0.041 Uiso 1 1 calc R U . . .
S1 S 0.05691(6) 0.05862(6) 0.47376(7) 0.03301(18) Uani 1 1 d . . . . .
S2 S 0.39536(6) 0.45728(6) 0.31123(6) 0.03052(18) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
C1 C2 1.504(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.352(4) . ?
C2 S1 1.723(3) . ?
C3 C4 1.435(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(4) . ?
C4 C7 1.490(4) . ?
C5 C6 1.495(4) . ?
C5 S1 1.728(3) . ?
C5 C22 3.932(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C20 1.369(4) . ?
C7 C8 1.450(4) . ?
C8 C9 1.410(4) . ?
C8 C13 1.416(4) . ?
C9 C10 1.373(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.417(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.452(4) . ?
C14 C15 1.410(4) . ?
C14 C19 1.424(4) . ?
C15 C16 1.377(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.402(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.412(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.443(4) . ?
C20 C21 1.490(4) . ?
C21 C22 1.365(4) . ?
C21 C24 1.425(4) . ?
C22 C23 1.498(4) . ?
C22 S2 1.724(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.365(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.458(4) . ?
C25 S2 1.735(3) . ?
C26 C27 1.396(4) . ?
C26 C31 1.398(4) . ?
C27 C28 1.387(4) . ?
C27 H27 0.9500 . ?
C28 N29 1.338(5) . ?
C28 H28 0.9500 . ?
N29 C30 1.328(5) . ?
C30 C31 1.388(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
S1 S1 3.6873(6) 2 ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 129.3(3) . . ?
C3 C2 S1 110.3(2) . . ?
C1 C2 S1 120.2(2) . . ?
C2 C3 C4 114.0(3) . . ?
C2 C3 H3 123.0 . . ?
C4 C3 H3 123.0 . . ?
C5 C4 C3 112.0(2) . . ?
C5 C4 C7 124.0(3) . . ?
C3 C4 C7 123.9(2) . . ?
C4 C5 C6 129.5(3) . . ?
C4 C5 S1 110.7(2) . . ?
C6 C5 S1 119.8(2) . . ?
C4 C5 C22 59.79(16) . . ?
C6 C5 C22 98.9(2) . . ?
S1 C5 C22 113.31(13) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C20 C7 C8 120.1(2) . . ?
C20 C7 C4 120.5(2) . . ?
C8 C7 C4 119.4(2) . . ?
C9 C8 C13 119.1(2) . . ?
C9 C8 C7 121.1(2) . . ?
C13 C8 C7 119.8(2) . . ?
C10 C9 C8 121.4(3) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C8 C13 C12 118.3(3) . . ?
C8 C13 C14 119.9(2) . . ?
C12 C13 C14 121.8(2) . . ?
C15 C14 C19 118.2(3) . . ?
C15 C14 C13 122.9(2) . . ?
C19 C14 C13 118.9(2) . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 121.3(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 119.0(2) . . ?
C18 C19 C20 121.3(2) . . ?
C14 C19 C20 119.8(2) . . ?
C7 C20 C19 121.3(2) . . ?
C7 C20 C21 119.8(2) . . ?
C19 C20 C21 118.8(2) . . ?
C22 C21 C24 112.4(2) . . ?
C22 C21 C20 122.8(2) . . ?
C24 C21 C20 124.7(2) . . ?
C21 C22 C23 127.7(3) . . ?
C21 C22 S2 111.3(2) . . ?
C23 C22 S2 121.0(2) . . ?
C21 C22 C5 73.76(16) . . ?
C23 C22 C5 77.8(2) . . ?
S2 C22 C5 122.16(13) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C21 113.7(2) . . ?
C25 C24 H24 123.1 . . ?
C21 C24 H24 123.1 . . ?
C24 C25 C26 128.5(3) . . ?
C24 C25 S2 110.2(2) . . ?
C26 C25 S2 121.2(2) . . ?
C27 C26 C31 116.9(3) . . ?
C27 C26 C25 121.1(3) . . ?
C31 C26 C25 121.9(3) . . ?
C28 C27 C26 119.1(3) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
N29 C28 C27 124.5(3) . . ?
N29 C28 H28 117.8 . . ?
C27 C28 H28 117.8 . . ?
C30 N29 C28 115.8(3) . . ?
N29 C30 C31 124.8(3) . . ?
N29 C30 H30 117.6 . . ?
C31 C30 H30 117.6 . . ?
C30 C31 C26 118.9(3) . . ?
C30 C31 H31 120.5 . . ?
C26 C31 H31 120.5 . . ?
C2 S1 C5 92.85(14) . . ?
C2 S1 S1 65.35(9) . 2 ?
C5 S1 S1 87.10(10) . 2 ?
C22 S2 C25 92.30(13) . . ?

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
C1 C2 C3 C4 -174.7(3) . . . . ?
S1 C2 C3 C4 1.1(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C2 C3 C4 C7 178.3(2) . . . . ?
C3 C4 C5 C6 178.6(3) . . . . ?
C7 C4 C5 C6 -0.3(5) . . . . ?
C3 C4 C5 S1 -0.1(3) . . . . ?
C7 C4 C5 S1 -179.0(2) . . . . ?
C3 C4 C5 C22 -105.8(2) . . . . ?
C7 C4 C5 C22 75.3(2) . . . . ?
C5 C4 C7 C20 -112.6(3) . . . . ?
C3 C4 C7 C20 68.6(4) . . . . ?
C5 C4 C7 C8 68.4(4) . . . . ?
C3 C4 C7 C8 -110.3(3) . . . . ?
C20 C7 C8 C9 -177.9(2) . . . . ?
C4 C7 C8 C9 1.0(4) . . . . ?
C20 C7 C8 C13 2.3(4) . . . . ?
C4 C7 C8 C13 -178.8(2) . . . . ?
C13 C8 C9 C10 0.2(4) . . . . ?
C7 C8 C9 C10 -179.6(3) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C9 C10 C11 C12 -0.7(5) . . . . ?
C10 C11 C12 C13 1.5(5) . . . . ?
C9 C8 C13 C12 0.6(4) . . . . ?
C7 C8 C13 C12 -179.7(2) . . . . ?
C9 C8 C13 C14 -179.9(2) . . . . ?
C7 C8 C13 C14 -0.1(3) . . . . ?
C11 C12 C13 C8 -1.4(4) . . . . ?
C11 C12 C13 C14 179.0(3) . . . . ?
C8 C13 C14 C15 176.0(2) . . . . ?
C12 C13 C14 C15 -4.5(4) . . . . ?
C8 C13 C14 C19 -2.9(3) . . . . ?
C12 C13 C14 C19 176.7(2) . . . . ?
C19 C14 C15 C16 -2.3(4) . . . . ?
C13 C14 C15 C16 178.8(2) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C18 2.0(4) . . . . ?
C16 C17 C18 C19 -1.0(4) . . . . ?
C17 C18 C19 C14 -1.6(4) . . . . ?
C17 C18 C19 C20 176.8(2) . . . . ?
C15 C14 C19 C18 3.2(3) . . . . ?
C13 C14 C19 C18 -177.8(2) . . . . ?
C15 C14 C19 C20 -175.2(2) . . . . ?
C13 C14 C19 C20 3.7(3) . . . . ?
C8 C7 C20 C19 -1.5(4) . . . . ?
C4 C7 C20 C19 179.6(2) . . . . ?
C8 C7 C20 C21 -178.2(2) . . . . ?
C4 C7 C20 C21 2.9(4) . . . . ?
C18 C19 C20 C7 -179.9(2) . . . . ?
C14 C19 C20 C7 -1.5(4) . . . . ?
C18 C19 C20 C21 -3.2(4) . . . . ?
C14 C19 C20 C21 175.2(2) . . . . ?
C7 C20 C21 C22 85.6(3) . . . . ?
C19 C20 C21 C22 -91.1(3) . . . . ?
C7 C20 C21 C24 -94.1(3) . . . . ?
C19 C20 C21 C24 89.2(3) . . . . ?
C24 C21 C22 C23 178.4(3) . . . . ?
C20 C21 C22 C23 -1.4(5) . . . . ?
C24 C21 C22 S2 -0.2(3) . . . . ?
C20 C21 C22 S2 -179.9(2) . . . . ?
C24 C21 C22 C5 118.6(2) . . . . ?
C20 C21 C22 C5 -61.1(2) . . . . ?
C22 C21 C24 C25 -0.1(3) . . . . ?
C20 C21 C24 C25 179.6(2) . . . . ?
C21 C24 C25 C26 -178.1(3) . . . . ?
C21 C24 C25 S2 0.4(3) . . . . ?
C24 C25 C26 C27 12.6(4) . . . . ?
S2 C25 C26 C27 -165.7(2) . . . . ?
C24 C25 C26 C31 -167.9(3) . . . . ?
S2 C25 C26 C31 13.8(4) . . . . ?
C31 C26 C27 C28 0.7(4) . . . . ?
C25 C26 C27 C28 -179.8(3) . . . . ?
C26 C27 C28 N29 -0.6(5) . . . . ?
C27 C28 N29 C30 -0.2(5) . . . . ?
C28 N29 C30 C31 0.9(5) . . . . ?
N29 C30 C31 C26 -0.7(5) . . . . ?
C27 C26 C31 C30 -0.1(4) . . . . ?
C25 C26 C31 C30 -179.6(3) . . . . ?
C3 C2 S1 C5 -1.0(2) . . . . ?
C1 C2 S1 C5 175.3(2) . . . . ?
C3 C2 S1 S1 -86.48(19) . . . 2 ?
C1 C2 S1 S1 89.8(2) . . . 2 ?
C4 C5 S1 C2 0.6(2) . . . . ?
C6 C5 S1 C2 -178.2(3) . . . . ?
C22 C5 S1 C2 65.62(14) . . . . ?
C4 C5 S1 S1 65.8(2) . . . 2 ?
C6 C5 S1 S1 -113.1(3) . . . 2 ?
C22 C5 S1 S1 130.75(10) . . . 2 ?
C21 C22 S2 C25 0.3(2) . . . . ?
C23 C22 S2 C25 -178.3(3) . . . . ?
C5 C22 S2 C25 -83.41(15) . . . . ?
C24 C25 S2 C22 -0.4(2) . . . . ?
C26 C25 S2 C22 178.2(2) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 1p2 (DJE49B2)                                 #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################



################################################################################
#                                                                              #
#                            END OF GLOBAL CIF FILE                            #
#                                                                              #
################################################################################

