# Supplementary Information (SI) for Materials Advances.
# 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_TTh-PPI-Br
_database_code_depnum_ccdc_archive 'CCDC 2528847'
loop_
_audit_author_name
_audit_author_address
'Zdenka Ruzickova'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2026-02-05 deposited with the CCDC.	2026-06-04 downloaded from the CCDC.
;

_audit_creation_method           'APEX4 v2022.10-0'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H15 Br N2 S2'
_chemical_formula_sum            'C27 H15 Br N2 S2'
_chemical_formula_weight         511.44

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   29.0625(6)
_cell_length_b                   7.21410(10)
_cell_length_c                   23.2557(5)
_cell_angle_alpha                90
_cell_angle_beta                 120.7400(10)
_cell_angle_gamma                90
_cell_volume                     4190.71(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    53710
_cell_measurement_theta_min      1
_cell_measurement_theta_max      28

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.592
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    2.181
_shelx_estimated_absorpt_T_min   0.358
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6076
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.815
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            51523
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.828
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5217
_reflns_number_gt                4263
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX4 v2022.10-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+6.0809P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5217
_refine_ls_number_parameters     289
_refine_ls_number_restraints     271
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.49088(2) 0.64098(4) 0.82767(2) 0.04540(9) Uani 1 1 d . . . . .
S1 S 0.27877(2) 0.47599(7) 0.40933(2) 0.02177(10) Uani 1 1 d . . . . .
S2 S 0.43986(2) 0.59906(7) 0.49304(2) 0.02649(11) Uani 1 1 d . . . . .
N1 N 0.27269(6) 0.5401(2) 0.57750(7) 0.0187(3) Uani 1 1 d . . . . .
N2 N 0.21357(6) 0.4674(2) 0.47080(8) 0.0199(3) Uani 1 1 d . . . . .
C1 C 0.26412(7) 0.5097(2) 0.51420(9) 0.0187(3) Uani 1 1 d . . . . .
C7 C 0.36164(8) 0.5064(3) 0.37476(10) 0.0234(4) Uani 1 1 d . . . . .
H7 H 0.341603 0.476542 0.328503 0.028 Uiso 1 1 calc R U . . .
C8 C 0.22324(7) 0.5153(2) 0.57295(9) 0.0191(3) Uani 1 1 d . . . . .
C9 C 0.18841(7) 0.4697(2) 0.50716(9) 0.0200(3) Uani 1 1 d . . . . .
C10 C 0.13294(7) 0.4323(3) 0.48266(10) 0.0220(4) Uani 1 1 d . . . . .
C11 C 0.09694(8) 0.3955(3) 0.41490(11) 0.0277(4) Uani 1 1 d . . . . .
H11 H 0.109267 0.392911 0.384140 0.033 Uiso 1 1 calc R U . . .
C12 C 0.04374(8) 0.3632(3) 0.39276(12) 0.0338(5) Uani 1 1 d . . . . .
H12 H 0.019229 0.339743 0.346731 0.041 Uiso 1 1 calc R U . . .
C13 C 0.02610(9) 0.3652(3) 0.43831(13) 0.0365(5) Uani 1 1 d . . . . .
H13 H -0.010658 0.344011 0.422998 0.044 Uiso 1 1 calc R U . . .
C14 C 0.06113(8) 0.3973(3) 0.50495(12) 0.0314(5) Uani 1 1 d . . . . .
H14 H 0.048298 0.394831 0.535207 0.038 Uiso 1 1 calc R U . . .
C15 C 0.11584(8) 0.4340(3) 0.52968(10) 0.0242(4) Uani 1 1 d . . . . .
C16 C 0.15330(8) 0.4795(3) 0.59973(10) 0.0238(4) Uani 1 1 d . . . . .
C17 C 0.13744(9) 0.4819(3) 0.64796(12) 0.0313(4) Uani 1 1 d . . . . .
H17 H 0.102345 0.442380 0.635397 0.038 Uiso 1 1 calc R U . . .
C18 C 0.17146(9) 0.5401(3) 0.71260(12) 0.0333(5) Uani 1 1 d . . . . .
H18 H 0.159804 0.538303 0.744032 0.040 Uiso 1 1 calc R U . . .
C19 C 0.22285(9) 0.6016(3) 0.73224(11) 0.0302(4) Uani 1 1 d . . . . .
H19 H 0.245382 0.648731 0.776119 0.036 Uiso 1 1 calc R U . . .
C20 C 0.24091(8) 0.5941(3) 0.68792(10) 0.0253(4) Uani 1 1 d . . . . .
H20 H 0.276366 0.632712 0.701924 0.030 Uiso 1 1 calc R U . . .
C21 C 0.20740(7) 0.5295(3) 0.62190(9) 0.0212(4) Uani 1 1 d . . . . .
C22 C 0.32384(7) 0.5649(3) 0.63738(9) 0.0199(3) Uani 1 1 d . . . . .
C23 C 0.34940(8) 0.4128(3) 0.67697(10) 0.0278(4) Uani 1 1 d . . . . .
H23 H 0.333139 0.293862 0.664872 0.033 Uiso 1 1 calc R U . . .
C24 C 0.39909(8) 0.4349(3) 0.73468(11) 0.0331(5) Uani 1 1 d . . . . .
H24 H 0.416830 0.331918 0.762879 0.040 Uiso 1 1 calc R U . . .
C25 C 0.42236(8) 0.6083(3) 0.75051(10) 0.0279(4) Uani 1 1 d . . . . .
C26 C 0.39678(8) 0.7608(3) 0.71104(10) 0.0273(4) Uani 1 1 d . . . . .
H26 H 0.413266 0.879434 0.722896 0.033 Uiso 1 1 calc R U . . .
C27 C 0.34680(8) 0.7394(3) 0.65391(9) 0.0237(4) Uani 1 1 d . . . . .
H27 H 0.328574 0.843170 0.626494 0.028 Uiso 1 1 calc R U . . .
C2 C 0.30383(7) 0.5224(2) 0.49404(9) 0.0188(3) Uani 1 1 d . . . . .
C3 C 0.34057(7) 0.5149(2) 0.41857(9) 0.0199(4) Uani 1 1 d . . . . .
C4 C 0.37791(7) 0.5620(2) 0.48387(9) 0.0196(3) Uani 1 1 d . . . . .
C5 C 0.35777(7) 0.5668(3) 0.52828(10) 0.0214(4) Uani 1 1 d . . . . .
H5 H 0.378308 0.596157 0.574552 0.026 Uiso 1 1 calc R U . . .
C6 C 0.41522(8) 0.5482(3) 0.40999(10) 0.0271(4) Uani 1 1 d . . . . .
H6 H 0.436870 0.548934 0.390235 0.033 Uiso 1 1 calc R U . . .


_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
Br1 C25 1.8941(19) . ?
S1 C3 1.7193(18) . ?
S1 C2 1.7485(18) . ?
S2 C6 1.722(2) . ?
S2 C4 1.7223(18) . ?
N1 C1 1.379(2) . ?
N1 C8 1.398(2) . ?
N1 C22 1.437(2) . ?
N2 C1 1.324(2) . ?
N2 C9 1.372(2) . ?
C1 C2 1.454(2) . ?
C7 C6 1.372(3) . ?
C7 C3 1.433(2) . ?
C8 C9 1.375(3) . ?
C8 C21 1.433(2) . ?
C9 C10 1.434(2) . ?
C10 C11 1.401(3) . ?
C10 C15 1.414(3) . ?
C11 C12 1.377(3) . ?
C12 C13 1.393(3) . ?
C13 C14 1.371(3) . ?
C14 C15 1.412(3) . ?
C15 C16 1.461(3) . ?
C16 C17 1.414(3) . ?
C16 C21 1.428(3) . ?
C17 C18 1.376(3) . ?
C18 C19 1.392(3) . ?
C19 C20 1.376(3) . ?
C20 C21 1.412(3) . ?
C22 C23 1.380(3) . ?
C22 C27 1.384(3) . ?
C23 C24 1.390(3) . ?
C24 C25 1.380(3) . ?
C25 C26 1.381(3) . ?
C26 C27 1.388(3) . ?
C2 C5 1.385(3) . ?
C3 C4 1.384(3) . ?
C4 C5 1.424(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
C3 S1 C2 91.20(9) . . ?
C6 S2 C4 91.09(9) . . ?
C1 N1 C8 106.33(14) . . ?
C1 N1 C22 125.95(14) . . ?
C8 N1 C22 127.14(15) . . ?
C1 N2 C9 105.11(15) . . ?
N2 C1 N1 112.01(15) . . ?
N2 C1 C2 121.54(16) . . ?
N1 C1 C2 126.44(16) . . ?
C6 C7 C3 109.45(17) . . ?
C9 C8 N1 104.99(15) . . ?
C9 C8 C21 123.24(17) . . ?
N1 C8 C21 131.76(17) . . ?
N2 C9 C8 111.55(16) . . ?
N2 C9 C10 126.72(17) . . ?
C8 C9 C10 121.73(17) . . ?
C11 C10 C15 121.06(17) . . ?
C11 C10 C9 121.60(17) . . ?
C15 C10 C9 117.34(17) . . ?
C12 C11 C10 120.2(2) . . ?
C11 C12 C13 119.6(2) . . ?
C14 C13 C12 120.82(19) . . ?
C13 C14 C15 121.5(2) . . ?
C14 C15 C10 116.82(19) . . ?
C14 C15 C16 122.59(18) . . ?
C10 C15 C16 120.54(17) . . ?
C17 C16 C21 117.10(19) . . ?
C17 C16 C15 121.87(18) . . ?
C21 C16 C15 121.00(17) . . ?
C18 C17 C16 121.8(2) . . ?
C17 C18 C19 120.45(19) . . ?
C20 C19 C18 119.8(2) . . ?
C19 C20 C21 120.82(19) . . ?
C20 C21 C16 119.74(17) . . ?
C20 C21 C8 124.36(17) . . ?
C16 C21 C8 115.88(17) . . ?
C23 C22 C27 121.28(17) . . ?
C23 C22 N1 119.00(17) . . ?
C27 C22 N1 119.71(16) . . ?
C22 C23 C24 119.48(19) . . ?
C25 C24 C23 119.19(19) . . ?
C24 C25 C26 121.39(18) . . ?
C24 C25 Br1 120.01(15) . . ?
C26 C25 Br1 118.60(16) . . ?
C25 C26 C27 119.46(19) . . ?
C22 C27 C26 119.18(18) . . ?
C5 C2 C1 132.94(17) . . ?
C5 C2 S1 112.90(13) . . ?
C1 C2 S1 114.14(13) . . ?
C4 C3 C7 114.23(16) . . ?
C4 C3 S1 111.13(13) . . ?
C7 C3 S1 134.64(15) . . ?
C3 C4 C5 114.80(16) . . ?
C3 C4 S2 110.96(13) . . ?
C5 C4 S2 134.23(15) . . ?
C2 C5 C4 109.97(16) . . ?
C7 C6 S2 114.26(15) . . ?

_refine_diff_density_max         0.413
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.064

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TTh-VPPI
_database_code_depnum_ccdc_archive 'CCDC 2528849'
loop_
_audit_author_name
_audit_author_address
'Zdenka Ruzickova'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2026-02-05 deposited with the CCDC.	2026-06-04 downloaded from the CCDC.
;

_audit_creation_method           'APEX4 v2022.10-0'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H22 N2 S2'
_chemical_formula_sum            'C35 H22 N2 S2'
_chemical_formula_weight         534.66

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'

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

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

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

_cell_length_a                   9.4257(3)
_cell_length_b                   11.6997(3)
_cell_length_c                   12.6281(4)
_cell_angle_alpha                106.5550(10)
_cell_angle_beta                 107.1420(10)
_cell_angle_gamma                93.3040(10)
_cell_volume                     1260.23(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    64979
_cell_measurement_theta_min      1
_cell_measurement_theta_max      28

_exptl_crystal_description       prism
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    0.241
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7072
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.948
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            64976
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.289
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6264
_reflns_number_gt                5000
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX4 v2022.10-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+1.0496P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6264
_refine_ls_number_parameters     352
_refine_ls_number_restraints     332
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1320
_refine_ls_wR_factor_gt          0.1174
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.77970(5) 0.67137(4) 0.70794(4) 0.02554(12) Uani 1 1 d . . . . .
S2 S 0.58327(6) 0.86602(5) 0.94192(5) 0.03456(14) Uani 1 1 d . . . . .
N1 N 0.48391(17) 0.36469(13) 0.59308(13) 0.0198(3) Uani 1 1 d . . . . .
N2 N 0.69189(17) 0.41823(13) 0.55549(13) 0.0207(3) Uani 1 1 d . . . . .
C1 C 0.60145(19) 0.45382(15) 0.61668(15) 0.0196(3) Uani 1 1 d . . . . .
C6 C 0.7345(3) 0.96157(18) 0.94733(19) 0.0353(4) Uani 1 1 d . U . . .
H6 H 0.762145 1.042748 0.997487 0.042 Uiso 1 1 calc R U . . .
C7 C 0.8119(3) 0.91004(17) 0.87266(18) 0.0324(4) Uani 1 1 d . U . . .
H7 H 0.896657 0.949582 0.863953 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5032(2) 0.26404(15) 0.51050(15) 0.0193(3) Uani 1 1 d . . . . .
C9 C 0.63187(19) 0.30014(15) 0.48963(15) 0.0193(3) Uani 1 1 d . . . . .
C10 C 0.6928(2) 0.21753(16) 0.41313(15) 0.0203(3) Uani 1 1 d . . . . .
C11 C 0.8307(2) 0.25032(18) 0.39928(17) 0.0257(4) Uani 1 1 d . . . . .
H11 H 0.881182 0.331112 0.435496 0.031 Uiso 1 1 calc R U . . .
C12 C 0.8927(2) 0.1659(2) 0.33352(18) 0.0314(4) Uani 1 1 d . . . . .
H12 H 0.987541 0.187527 0.326744 0.038 Uiso 1 1 calc R U . . .
C13 C 0.8160(3) 0.04855(19) 0.27689(19) 0.0322(4) Uani 1 1 d . . . . .
H13 H 0.858538 -0.009412 0.230851 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6794(2) 0.01585(18) 0.28701(17) 0.0289(4) Uani 1 1 d . . . . .
H14 H 0.627734 -0.064123 0.246290 0.035 Uiso 1 1 calc R U . . .
C15 C 0.6141(2) 0.09881(16) 0.35678(15) 0.0213(3) Uani 1 1 d . . . . .
C16 C 0.4736(2) 0.06326(16) 0.37483(15) 0.0215(3) Uani 1 1 d . . . . .
C17 C 0.3913(2) -0.05308(17) 0.31664(17) 0.0266(4) Uani 1 1 d . . . . .
H17 H 0.426139 -0.108784 0.262556 0.032 Uiso 1 1 calc R U . . .
C18 C 0.2613(2) -0.08931(17) 0.33538(18) 0.0287(4) Uani 1 1 d . . . . .
H18 H 0.209096 -0.169240 0.295618 0.034 Uiso 1 1 calc R U . . .
C19 C 0.2070(2) -0.00850(18) 0.41258(18) 0.0283(4) Uani 1 1 d . . . . .
H19 H 0.117430 -0.033205 0.425489 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2828(2) 0.10745(17) 0.47048(17) 0.0246(4) Uani 1 1 d . . . . .
H20 H 0.244339 0.162340 0.522513 0.030 Uiso 1 1 calc R U . . .
C21 C 0.4166(2) 0.14558(16) 0.45348(15) 0.0207(3) Uani 1 1 d . . . . .
C22 C 0.3780(2) 0.36720(15) 0.65526(16) 0.0206(3) Uani 1 1 d . . . . .
C23 C 0.2387(2) 0.40141(16) 0.61532(16) 0.0223(4) Uani 1 1 d . . . . .
H23 H 0.213902 0.428236 0.548764 0.027 Uiso 1 1 calc R U . . .
C24 C 0.1358(2) 0.39599(17) 0.67387(16) 0.0227(4) Uani 1 1 d . . . . .
H24 H 0.040018 0.418730 0.646249 0.027 Uiso 1 1 calc R U . . .
C25 C 0.17052(19) 0.35764(15) 0.77283(15) 0.0201(3) Uani 1 1 d . . . . .
C26 C 0.3139(2) 0.32771(17) 0.81316(16) 0.0233(4) Uani 1 1 d . . . . .
H26 H 0.341164 0.303942 0.881510 0.028 Uiso 1 1 calc R U . . .
C27 C 0.4167(2) 0.33226(16) 0.75469(16) 0.0225(4) Uani 1 1 d . . . . .
H27 H 0.513485 0.311428 0.782854 0.027 Uiso 1 1 calc R U . . .
C28 C 0.05965(19) 0.34967(16) 0.83402(15) 0.0201(3) Uani 1 1 d . . . . .
C29 C -0.0564(2) 0.41916(16) 0.82704(16) 0.0212(3) Uani 1 1 d . . . . .
H29 H -0.066162 0.471563 0.780885 0.025 Uiso 1 1 calc R U . . .
C30 C -0.1575(2) 0.41281(16) 0.88644(16) 0.0223(4) Uani 1 1 d . . . . .
H30 H -0.235884 0.460531 0.879799 0.027 Uiso 1 1 calc R U . . .
C31 C -0.1463(2) 0.33775(16) 0.95573(15) 0.0219(4) Uani 1 1 d . . . . .
C32 C -0.0325(2) 0.26584(17) 0.96084(16) 0.0233(4) Uani 1 1 d . . . . .
H32 H -0.024616 0.211971 1.005422 0.028 Uiso 1 1 calc R U . . .
C33 C 0.0686(2) 0.27219(16) 0.90179(16) 0.0221(4) Uani 1 1 d . . . . .
H33 H 0.145653 0.223148 0.907208 0.027 Uiso 1 1 calc R U . . .
C34 C -0.2477(2) 0.33855(18) 1.02525(18) 0.0276(4) Uani 1 1 d . . . . .
H34 H -0.338786 0.369830 1.002949 0.033 Uiso 1 1 calc R U . . .
C35 C -0.2211(3) 0.2989(2) 1.1164(2) 0.0358(5) Uani 1 1 d . . . . .
H35A H -0.131255 0.266950 1.141322 0.043 Uiso 1 1 calc R U . . .
H35B H -0.291973 0.302305 1.156998 0.043 Uiso 1 1 calc R U . . .
C2 C 0.62671(19) 0.57447(15) 0.69975(15) 0.0201(3) Uani 1 1 d . . . . .
C3 C 0.7427(2) 0.78670(16) 0.81047(16) 0.0241(4) Uani 1 1 d . . . . .
C4 C 0.6194(2) 0.75062(16) 0.83763(17) 0.0243(4) Uani 1 1 d . . . . .
C5 C 0.5491(2) 0.62786(15) 0.77560(16) 0.0222(4) Uani 1 1 d . . . . .
H5 H 0.463983 0.589088 0.784452 0.027 Uiso 1 1 calc R U . . .


_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 C3 1.716(2) . ?
S1 C2 1.7414(18) . ?
S2 C4 1.7255(19) . ?
S2 C6 1.733(2) . ?
N1 C1 1.378(2) . ?
N1 C8 1.394(2) . ?
N1 C22 1.438(2) . ?
N2 C1 1.320(2) . ?
N2 C9 1.378(2) . ?
C1 C2 1.456(2) . ?
C6 C7 1.384(3) . ?
C7 C3 1.438(3) . ?
C8 C9 1.383(2) . ?
C8 C21 1.435(2) . ?
C9 C10 1.434(2) . ?
C10 C11 1.408(3) . ?
C10 C15 1.412(2) . ?
C11 C12 1.375(3) . ?
C12 C13 1.393(3) . ?
C13 C14 1.375(3) . ?
C14 C15 1.413(3) . ?
C15 C16 1.466(3) . ?
C16 C17 1.402(2) . ?
C16 C21 1.425(2) . ?
C17 C18 1.380(3) . ?
C18 C19 1.390(3) . ?
C19 C20 1.379(3) . ?
C20 C21 1.409(3) . ?
C22 C27 1.384(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.391(2) . ?
C24 C25 1.402(2) . ?
C25 C26 1.399(2) . ?
C25 C28 1.484(2) . ?
C26 C27 1.387(2) . ?
C28 C29 1.397(2) . ?
C28 C33 1.403(2) . ?
C29 C30 1.386(2) . ?
C30 C31 1.394(3) . ?
C31 C32 1.399(3) . ?
C31 C34 1.475(3) . ?
C32 C33 1.383(3) . ?
C34 C35 1.324(3) . ?
C2 C5 1.402(2) . ?
C3 C4 1.381(3) . ?
C4 C5 1.435(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
C3 S1 C2 91.41(9) . . ?
C4 S2 C6 90.62(10) . . ?
C1 N1 C8 106.29(14) . . ?
C1 N1 C22 126.85(15) . . ?
C8 N1 C22 126.05(15) . . ?
C1 N2 C9 104.88(15) . . ?
N2 C1 N1 112.55(15) . . ?
N2 C1 C2 122.51(16) . . ?
N1 C1 C2 124.94(16) . . ?
C7 C6 S2 114.57(15) . . ?
C6 C7 C3 108.7(2) . . ?
C9 C8 N1 105.02(15) . . ?
C9 C8 C21 123.40(16) . . ?
N1 C8 C21 131.58(16) . . ?
N2 C9 C8 111.25(15) . . ?
N2 C9 C10 127.34(16) . . ?
C8 C9 C10 121.31(16) . . ?
C11 C10 C15 120.52(17) . . ?
C11 C10 C9 121.73(17) . . ?
C15 C10 C9 117.65(16) . . ?
C12 C11 C10 120.27(18) . . ?
C11 C12 C13 119.85(19) . . ?
C14 C13 C12 120.59(18) . . ?
C13 C14 C15 121.33(19) . . ?
C10 C15 C14 117.38(17) . . ?
C10 C15 C16 120.57(16) . . ?
C14 C15 C16 122.00(17) . . ?
C17 C16 C21 117.58(17) . . ?
C17 C16 C15 121.38(17) . . ?
C21 C16 C15 121.04(16) . . ?
C18 C17 C16 122.16(18) . . ?
C17 C18 C19 119.80(18) . . ?
C20 C19 C18 120.13(18) . . ?
C19 C20 C21 120.86(18) . . ?
C20 C21 C16 119.46(16) . . ?
C20 C21 C8 124.62(17) . . ?
C16 C21 C8 115.92(16) . . ?
C27 C22 C23 120.60(16) . . ?
C27 C22 N1 118.56(16) . . ?
C23 C22 N1 120.83(16) . . ?
C22 C23 C24 119.20(17) . . ?
C23 C24 C25 121.35(17) . . ?
C26 C25 C24 117.98(16) . . ?
C26 C25 C28 120.68(16) . . ?
C24 C25 C28 121.34(16) . . ?
C27 C26 C25 120.90(17) . . ?
C22 C27 C26 119.92(17) . . ?
C29 C28 C33 117.61(16) . . ?
C29 C28 C25 121.48(16) . . ?
C33 C28 C25 120.91(16) . . ?
C30 C29 C28 120.99(17) . . ?
C29 C30 C31 121.25(17) . . ?
C30 C31 C32 118.00(17) . . ?
C30 C31 C34 120.63(17) . . ?
C32 C31 C34 121.32(17) . . ?
C33 C32 C31 120.80(17) . . ?
C32 C33 C28 121.30(17) . . ?
C35 C34 C31 124.79(19) . . ?
C5 C2 C1 131.40(16) . . ?
C5 C2 S1 113.24(13) . . ?
C1 C2 S1 115.35(13) . . ?
C4 C3 C7 114.67(18) . . ?
C4 C3 S1 111.40(14) . . ?
C7 C3 S1 133.93(17) . . ?
C3 C4 C5 115.08(17) . . ?
C3 C4 S2 111.46(14) . . ?
C5 C4 S2 133.46(15) . . ?
C2 C5 C4 108.86(16) . . ?

_refine_diff_density_max         0.845
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_BTh-PPI-I
_database_code_depnum_ccdc_archive 'CCDC 2528848'
loop_
_audit_author_name
_audit_author_address
'Zdenka Ruzickova'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2026-02-05 deposited with the CCDC.	2026-06-04 downloaded from the CCDC.
;

_audit_creation_method           'APEX4 v2022.10-0'
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H17 I N2 S'
_chemical_formula_sum            'C29 H17 I N2 S'
_chemical_formula_weight         552.40

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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   19.1835(4)
_cell_length_b                   15.9078(4)
_cell_length_c                   14.7232(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.9050(10)
_cell_angle_gamma                90
_cell_volume                     4469.20(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    142412
_cell_measurement_theta_min      1
_cell_measurement_theta_max      28

_exptl_crystal_description       prism
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.144
_exptl_absorpt_coefficient_mu    1.548
_shelx_estimated_absorpt_T_min   0.572
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6479
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.869
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            139912
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.890
_diffrn_reflns_theta_max         28.290
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             11016
_reflns_number_gt                9873
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX4 v2022.10-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+4.7942P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11016
_refine_ls_number_parameters     595
_refine_ls_number_restraints     564
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0618
_refine_ls_wR_factor_gt          0.0573
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.52757(2) 0.64588(2) 0.01331(2) 0.03073(4) Uani 1 1 d . . . . .
I2 I -0.02100(2) 0.06615(2) -0.15554(2) 0.03056(4) Uani 1 1 d . . . . .
S1 S 0.63326(2) 0.60856(3) 0.58465(3) 0.02435(9) Uani 1 1 d . . . . .
S2 S 0.14123(2) 0.47450(3) 0.18735(3) 0.02173(9) Uani 1 1 d . . . . .
N1 N 0.45332(7) 0.61737(9) 0.41728(10) 0.0176(3) Uani 1 1 d . . . . .
N2 N 0.47813(8) 0.61079(9) 0.56926(10) 0.0187(3) Uani 1 1 d . . . . .
N3 N -0.04652(8) 0.39754(9) 0.06937(10) 0.0186(3) Uani 1 1 d . . . . .
N4 N -0.00625(8) 0.51320(9) 0.14427(10) 0.0194(3) Uani 1 1 d . . . . .
C1 C 0.50454(9) 0.60924(10) 0.48972(11) 0.0172(3) Uani 1 1 d . . . . .
C2 C 0.39006(9) 0.62545(11) 0.45467(12) 0.0181(3) Uani 1 1 d . . . . .
C13 C 0.32014(13) 0.62774(14) 0.76360(15) 0.0356(5) Uani 1 1 d . . . . .
H13 H 0.331920 0.625029 0.827803 0.043 Uiso 1 1 calc R U . . .
C14 C 0.25060(13) 0.63847(14) 0.72773(16) 0.0374(5) Uani 1 1 d . . . . .
H14 H 0.215050 0.643501 0.767803 0.045 Uiso 1 1 calc R U . . .
C15 C 0.23302(12) 0.64184(13) 0.63508(16) 0.0328(4) Uani 1 1 d . . . . .
H15 H 0.185233 0.648571 0.612098 0.039 Uiso 1 1 calc R U . . .
C16 C 0.46603(9) 0.62333(11) 0.32312(11) 0.0175(3) Uani 1 1 d . . . . .
C17 C 0.47759(10) 0.70161(11) 0.28657(12) 0.0228(3) Uani 1 1 d . . . . .
H17 H 0.474380 0.750640 0.322741 0.027 Uiso 1 1 calc R U . . .
C18 C 0.49388(10) 0.70873(12) 0.19707(12) 0.0236(4) Uani 1 1 d . . . . .
H18 H 0.501656 0.762200 0.171204 0.028 Uiso 1 1 calc R U . . .
C19 C 0.49850(9) 0.63587(11) 0.14656(11) 0.0198(3) Uani 1 1 d . . . . .
C20 C 0.48597(10) 0.55687(12) 0.18166(12) 0.0231(4) Uani 1 1 d . . . . .
H20 H 0.488680 0.507921 0.145228 0.028 Uiso 1 1 calc R U . . .
C21 C 0.46927(10) 0.55083(11) 0.27178(12) 0.0214(3) Uani 1 1 d . . . . .
H21 H 0.460272 0.497592 0.297385 0.026 Uiso 1 1 calc R U . . .
C22 C 0.57909(9) 0.60165(10) 0.48192(12) 0.0182(3) Uani 1 1 d . . . . .
C23 C 0.70759(9) 0.59338(11) 0.52831(13) 0.0224(3) Uani 1 1 d . . . . .
C24 C 0.69025(9) 0.58443(11) 0.43381(13) 0.0217(3) Uani 1 1 d . . . . .
C25 C 0.61619(9) 0.58932(11) 0.40880(13) 0.0210(3) Uani 1 1 d . . . . .
H25 H 0.595134 0.584481 0.347746 0.025 Uiso 1 1 calc R U . . .
C26 C 0.77718(10) 0.59050(14) 0.56689(15) 0.0311(4) Uani 1 1 d . . . . .
H26 H 0.788810 0.596162 0.630889 0.037 Uiso 1 1 calc R U . . .
C27 C 0.82867(11) 0.57911(15) 0.50859(18) 0.0368(5) Uani 1 1 d . . . . .
H27 H 0.876377 0.576892 0.533297 0.044 Uiso 1 1 calc R U . . .
C28 C 0.81224(11) 0.57083(14) 0.41481(17) 0.0351(5) Uani 1 1 d . . . . .
H28 H 0.848768 0.563698 0.376554 0.042 Uiso 1 1 calc R U . . .
C29 C 0.74345(11) 0.57287(13) 0.37669(15) 0.0289(4) Uani 1 1 d . . . . .
H29 H 0.732385 0.566529 0.312674 0.035 Uiso 1 1 calc R U . . .
C101 C 0.01146(9) 0.44095(11) 0.10834(11) 0.0182(3) Uani 1 1 d . . . . .
C102 C -0.10479(9) 0.44784(10) 0.08052(12) 0.0184(3) Uani 1 1 d . . . . .
C103 C -0.07769(9) 0.51781(11) 0.12735(11) 0.0183(3) Uani 1 1 d . . . . .
C104 C -0.17821(9) 0.43810(11) 0.05147(12) 0.0196(3) Uani 1 1 d . . . . .
C105 C -0.20867(10) 0.36685(12) 0.00634(14) 0.0250(4) Uani 1 1 d . . . . .
H105 H -0.180284 0.319329 -0.003022 0.030 Uiso 1 1 calc R U . . .
C106 C -0.27910(10) 0.36506(13) -0.02448(15) 0.0289(4) Uani 1 1 d . . . . .
H106 H -0.298907 0.316773 -0.055112 0.035 Uiso 1 1 calc R U . . .
C107 C -0.32094(10) 0.43440(13) -0.01041(14) 0.0285(4) Uani 1 1 d . . . . .
H107 H -0.368996 0.434280 -0.033724 0.034 Uiso 1 1 calc R U . . .
C108 C -0.29307(10) 0.50303(12) 0.03706(13) 0.0254(4) Uani 1 1 d . . . . .
H108 H -0.322778 0.549065 0.047459 0.030 Uiso 1 1 calc R U . . .
C109 C -0.22192(9) 0.50703(11) 0.07062(12) 0.0201(3) Uani 1 1 d . . . . .
C110 C -0.19382(10) 0.57991(11) 0.12346(12) 0.0206(3) Uani 1 1 d . . . . .
C111 C -0.12155(10) 0.58517(11) 0.15242(12) 0.0198(3) Uani 1 1 d . . . . .
C112 C -0.09381(11) 0.65498(12) 0.20224(13) 0.0253(4) Uani 1 1 d . . . . .
H112 H -0.045016 0.657612 0.221279 0.030 Uiso 1 1 calc R U . . .
C113 C -0.13703(12) 0.71964(13) 0.22363(14) 0.0313(4) Uani 1 1 d . . . . .
H113 H -0.118118 0.767057 0.256786 0.038 Uiso 1 1 calc R U . . .
C114 C -0.20894(12) 0.71500(13) 0.19620(14) 0.0311(4) Uani 1 1 d . . . . .
H114 H -0.238918 0.759179 0.211561 0.037 Uiso 1 1 calc R U . . .
C115 C -0.23661(11) 0.64719(12) 0.14726(13) 0.0263(4) Uani 1 1 d . . . . .
H115 H -0.285546 0.645419 0.129003 0.032 Uiso 1 1 calc R U . . .
C116 C -0.04429(9) 0.31983(11) 0.02056(12) 0.0182(3) Uani 1 1 d . . . . .
C117 C -0.02312(9) 0.24682(11) 0.06675(12) 0.0197(3) Uani 1 1 d . . . . .
H117 H -0.013301 0.247385 0.131317 0.024 Uiso 1 1 calc R U . . .
C118 C -0.01627(9) 0.17263(11) 0.01829(13) 0.0212(3) Uani 1 1 d . . . . .
H118 H -0.000765 0.122514 0.049132 0.025 Uiso 1 1 calc R U . . .
C119 C -0.03244(9) 0.17305(11) -0.07578(13) 0.0210(3) Uani 1 1 d . . . . .
C120 C -0.05596(10) 0.24558(12) -0.12132(12) 0.0234(4) Uani 1 1 d . . . . .
H120 H -0.068456 0.244388 -0.185443 0.028 Uiso 1 1 calc R U . . .
C121 C -0.06122(10) 0.31974(11) -0.07332(12) 0.0224(3) Uani 1 1 d . . . . .
H121 H -0.076248 0.369965 -0.104309 0.027 Uiso 1 1 calc R U . . .
C122 C 0.08423(9) 0.41458(11) 0.11249(11) 0.0182(3) Uani 1 1 d . . . . .
C123 C 0.21259(9) 0.41514(11) 0.16143(12) 0.0190(3) Uani 1 1 d . . . . .
C124 C 0.19243(9) 0.35132(11) 0.09797(12) 0.0189(3) Uani 1 1 d . . . . .
C125 C 0.11832(9) 0.35252(11) 0.06918(12) 0.0202(3) Uani 1 1 d . . . . .
H125 H 0.095675 0.314933 0.025480 0.024 Uiso 1 1 calc R U . . .
C126 C 0.28219(10) 0.42500(12) 0.19849(13) 0.0232(3) Uani 1 1 d . . . . .
H126 H 0.295405 0.468843 0.240582 0.028 Uiso 1 1 calc R U . . .
C127 C 0.33112(10) 0.36880(12) 0.17182(14) 0.0256(4) Uani 1 1 d . . . . .
H127 H 0.378717 0.374033 0.196273 0.031 Uiso 1 1 calc R U . . .
C128 C 0.31198(10) 0.30444(12) 0.10959(14) 0.0263(4) Uani 1 1 d . . . . .
H128 H 0.346612 0.266399 0.092784 0.032 Uiso 1 1 calc R U . . .
C129 C 0.24334(10) 0.29543(12) 0.07220(13) 0.0240(4) Uani 1 1 d . . . . .
H129 H 0.230782 0.251856 0.029511 0.029 Uiso 1 1 calc R U . . .
C3 C 0.40715(9) 0.62066(10) 0.54789(12) 0.0183(3) Uani 1 1 d . . . . .
C4 C 0.31945(9) 0.63464(11) 0.41303(12) 0.0201(3) Uani 1 1 d . . . . .
C5 C 0.30050(10) 0.63958(12) 0.31804(13) 0.0248(4) Uani 1 1 d . . . . .
H5 H 0.335940 0.638353 0.277493 0.030 Uiso 1 1 calc R U . . .
C6 C 0.23110(11) 0.64617(13) 0.28329(15) 0.0297(4) Uani 1 1 d . . . . .
H6 H 0.218957 0.649939 0.219220 0.036 Uiso 1 1 calc R U . . .
C7 C 0.17893(10) 0.64728(13) 0.34247(16) 0.0327(4) Uani 1 1 d . . . . .
H7 H 0.131086 0.650545 0.318554 0.039 Uiso 1 1 calc R U . . .
C8 C 0.19632(10) 0.64367(13) 0.43505(16) 0.0301(4) Uani 1 1 d . . . . .
H8 H 0.159980 0.644846 0.474260 0.036 Uiso 1 1 calc R U . . .
C9 C 0.26652(9) 0.63825(11) 0.47387(13) 0.0223(3) Uani 1 1 d . . . . .
C10 C 0.28422(10) 0.63555(11) 0.57309(13) 0.0232(4) Uani 1 1 d . . . . .
C11 C 0.35470(10) 0.62585(11) 0.61038(12) 0.0213(3) Uani 1 1 d . . . . .
C12 C 0.37172(11) 0.62108(12) 0.70537(13) 0.0274(4) Uani 1 1 d . . . . .
H12 H 0.419097 0.613202 0.729623 0.033 Uiso 1 1 calc R U . . .


_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
I1 C19 2.1000(17) . ?
I2 C119 2.0910(17) . ?
S1 C23 1.7388(19) . ?
S1 C22 1.7481(18) . ?
S2 C123 1.7374(18) . ?
S2 C122 1.7524(17) . ?
N1 C1 1.380(2) . ?
N1 C2 1.389(2) . ?
N1 C16 1.435(2) . ?
N2 C1 1.323(2) . ?
N2 C3 1.375(2) . ?
N3 C101 1.383(2) . ?
N3 C102 1.398(2) . ?
N3 C116 1.433(2) . ?
N4 C101 1.324(2) . ?
N4 C103 1.369(2) . ?
C1 C22 1.452(2) . ?
C2 C3 1.380(2) . ?
C2 C4 1.436(2) . ?
C13 C12 1.378(3) . ?
C13 C14 1.394(4) . ?
C14 C15 1.372(3) . ?
C15 C10 1.411(3) . ?
C16 C17 1.384(2) . ?
C16 C21 1.384(2) . ?
C17 C18 1.390(2) . ?
C18 C19 1.385(3) . ?
C19 C20 1.389(3) . ?
C20 C21 1.400(2) . ?
C22 C25 1.364(2) . ?
C23 C26 1.397(3) . ?
C23 C24 1.404(3) . ?
C24 C29 1.400(3) . ?
C24 C25 1.433(2) . ?
C26 C27 1.386(3) . ?
C27 C28 1.391(4) . ?
C28 C29 1.380(3) . ?
C101 C122 1.453(2) . ?
C102 C103 1.382(2) . ?
C102 C104 1.438(2) . ?
C103 C111 1.434(2) . ?
C104 C105 1.410(2) . ?
C104 C109 1.426(2) . ?
C105 C106 1.381(3) . ?
C106 C107 1.392(3) . ?
C107 C108 1.375(3) . ?
C108 C109 1.404(2) . ?
C109 C110 1.467(3) . ?
C110 C111 1.410(3) . ?
C110 C115 1.415(2) . ?
C111 C112 1.405(3) . ?
C112 C113 1.378(3) . ?
C113 C114 1.399(3) . ?
C114 C115 1.373(3) . ?
C116 C117 1.385(2) . ?
C116 C121 1.387(2) . ?
C117 C118 1.392(2) . ?
C118 C119 1.388(3) . ?
C119 C120 1.386(3) . ?
C120 C121 1.384(3) . ?
C122 C125 1.376(2) . ?
C123 C126 1.398(2) . ?
C123 C124 1.407(2) . ?
C124 C129 1.402(2) . ?
C124 C125 1.441(2) . ?
C126 C127 1.382(3) . ?
C127 C128 1.398(3) . ?
C128 C129 1.381(3) . ?
C3 C11 1.434(2) . ?
C4 C5 1.410(3) . ?
C4 C9 1.423(2) . ?
C5 C6 1.380(3) . ?
C6 C7 1.393(3) . ?
C7 C8 1.371(3) . ?
C8 C9 1.410(3) . ?
C9 C10 1.466(3) . ?
C10 C11 1.414(3) . ?
C11 C12 1.405(3) . ?

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
C23 S1 C22 91.27(9) . . ?
C123 S2 C122 91.20(8) . . ?
C1 N1 C2 106.49(14) . . ?
C1 N1 C16 125.07(14) . . ?
C2 N1 C16 128.23(14) . . ?
C1 N2 C3 105.07(14) . . ?
C101 N3 C102 106.51(14) . . ?
C101 N3 C116 125.08(14) . . ?
C102 N3 C116 128.19(14) . . ?
C101 N4 C103 105.48(14) . . ?
N2 C1 N1 112.04(15) . . ?
N2 C1 C22 122.79(15) . . ?
N1 C1 C22 125.15(15) . . ?
C3 C2 N1 105.14(15) . . ?
C3 C2 C4 123.20(16) . . ?
N1 C2 C4 131.64(16) . . ?
C12 C13 C14 119.6(2) . . ?
C15 C14 C13 120.62(19) . . ?
C14 C15 C10 121.6(2) . . ?
C17 C16 C21 121.31(16) . . ?
C17 C16 N1 119.02(15) . . ?
C21 C16 N1 119.62(15) . . ?
C16 C17 C18 120.19(16) . . ?
C19 C18 C17 118.30(16) . . ?
C18 C19 C20 122.29(16) . . ?
C18 C19 I1 118.43(13) . . ?
C20 C19 I1 119.27(13) . . ?
C19 C20 C21 118.68(16) . . ?
C16 C21 C20 119.21(16) . . ?
C25 C22 C1 132.26(16) . . ?
C25 C22 S1 112.32(13) . . ?
C1 C22 S1 115.42(12) . . ?
C26 C23 C24 121.25(18) . . ?
C26 C23 S1 127.37(16) . . ?
C24 C23 S1 111.37(13) . . ?
C29 C24 C23 119.70(17) . . ?
C29 C24 C25 128.16(18) . . ?
C23 C24 C25 112.14(16) . . ?
C22 C25 C24 112.89(16) . . ?
C27 C26 C23 117.7(2) . . ?
C26 C27 C28 121.6(2) . . ?
C29 C28 C27 120.7(2) . . ?
C28 C29 C24 119.0(2) . . ?
N4 C101 N3 111.76(15) . . ?
N4 C101 C122 121.25(15) . . ?
N3 C101 C122 126.99(15) . . ?
C103 C102 N3 104.79(15) . . ?
C103 C102 C104 122.81(16) . . ?
N3 C102 C104 132.38(16) . . ?
N4 C103 C102 111.44(15) . . ?
N4 C103 C111 126.58(16) . . ?
C102 C103 C111 121.98(16) . . ?
C105 C104 C109 119.19(16) . . ?
C105 C104 C102 124.94(16) . . ?
C109 C104 C102 115.87(16) . . ?
C106 C105 C104 121.04(18) . . ?
C105 C106 C107 119.63(18) . . ?
C108 C107 C106 120.33(18) . . ?
C107 C108 C109 121.87(18) . . ?
C108 C109 C104 117.74(17) . . ?
C108 C109 C110 120.87(16) . . ?
C104 C109 C110 121.39(16) . . ?
C111 C110 C115 117.23(17) . . ?
C111 C110 C109 120.21(16) . . ?
C115 C110 C109 122.56(17) . . ?
C112 C111 C110 120.83(16) . . ?
C112 C111 C103 121.62(17) . . ?
C110 C111 C103 117.54(16) . . ?
C113 C112 C111 120.32(19) . . ?
C112 C113 C114 119.56(19) . . ?
C115 C114 C113 120.62(18) . . ?
C114 C115 C110 121.43(19) . . ?
C117 C116 C121 121.01(16) . . ?
C117 C116 N3 119.96(15) . . ?
C121 C116 N3 118.99(15) . . ?
C116 C117 C118 119.83(16) . . ?
C119 C118 C117 118.95(16) . . ?
C120 C119 C118 120.99(16) . . ?
C120 C119 I2 116.94(13) . . ?
C118 C119 I2 122.07(13) . . ?
C121 C120 C119 119.97(17) . . ?
C120 C121 C116 119.19(17) . . ?
C125 C122 C101 133.45(16) . . ?
C125 C122 S2 112.72(13) . . ?
C101 C122 S2 113.83(12) . . ?
C126 C123 C124 121.75(16) . . ?
C126 C123 S2 126.56(14) . . ?
C124 C123 S2 111.66(13) . . ?
C129 C124 C123 119.07(16) . . ?
C129 C124 C125 128.50(17) . . ?
C123 C124 C125 112.41(15) . . ?
C122 C125 C124 111.99(16) . . ?
C127 C126 C123 117.76(17) . . ?
C126 C127 C128 121.32(18) . . ?
C129 C128 C127 120.83(17) . . ?
C128 C129 C124 119.25(17) . . ?
N2 C3 C2 111.24(15) . . ?
N2 C3 C11 127.13(16) . . ?
C2 C3 C11 121.63(16) . . ?
C5 C4 C9 119.62(17) . . ?
C5 C4 C2 124.39(16) . . ?
C9 C4 C2 115.99(16) . . ?
C6 C5 C4 120.81(18) . . ?
C5 C6 C7 119.8(2) . . ?
C8 C7 C6 120.29(19) . . ?
C7 C8 C9 122.01(19) . . ?
C8 C9 C4 117.44(18) . . ?
C8 C9 C10 121.28(17) . . ?
C4 C9 C10 121.28(16) . . ?
C15 C10 C11 117.24(18) . . ?
C15 C10 C9 122.49(18) . . ?
C11 C10 C9 120.27(16) . . ?
C12 C11 C10 120.48(17) . . ?
C12 C11 C3 121.93(17) . . ?
C10 C11 C3 117.58(16) . . ?
C13 C12 C11 120.4(2) . . ?

_refine_diff_density_max         0.788
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.069

