# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Py-mBZT
_database_code_depnum_ccdc_archive 'CCDC 2284246'
loop_
_audit_author_name
_audit_author_address
"Zhou'an Xia"
;Jilin University
China
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_audit_creation_date             2023-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        2-(3-(pyren-1-yl)phenyl)benzo[d]thiazole
_chemical_formula_moiety         'C29 H17 N S'
_chemical_formula_sum            'C29 H17 N S'
_chemical_formula_weight         411.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.7355(6)
_cell_length_b                   8.0029(3)
_cell_length_c                   31.7701(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4000.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       piece
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1529
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            146830
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.759
_diffrn_reflns_theta_min         2.564
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2804
_reflns_number_total             4072
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.636
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4072
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0904
_refine_ls_restrained_S_all      0.899
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1354P)²+11.5126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2562
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C23, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C13(H13), C12(H12), C28(H28), C3(H3), C2(H2), C6(H6), C5(H5),
 C22(H22), C10(H10), C27(H27), C21(H21), C20(H20), C9(H9), C26(H26), C8(H8),
 C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.41636(8) 0.39188(16) 0.46225(4) 0.0559(4) Uani 1 1 d . . . . .
N1 N 0.3520(3) 0.5904(7) 0.52210(15) 0.0760(15) Uani 1 1 d . U . . .
C14 C 0.3973(2) 0.2395(5) 0.69966(12) 0.0362(8) Uani 1 1 d . . . . .
C15 C 0.3612(2) 0.2733(5) 0.73993(12) 0.0372(8) Uani 1 1 d . . . . .
C16 C 0.4097(3) 0.2430(4) 0.77735(12) 0.0382(8) Uani 1 1 d . . . . .
C1 C 0.3467(2) 0.2659(5) 0.66385(13) 0.0392(9) Uani 1 1 d . . . . .
C11 C 0.4942(3) 0.1823(5) 0.77421(13) 0.0434(9) Uani 1 1 d . . . . .
C4 C 0.2778(3) 0.3392(5) 0.74351(13) 0.0438(9) Uani 1 1 d . . . . .
C23 C 0.3846(3) 0.4360(6) 0.51482(13) 0.0440(9) Uani 1 1 d . U . . .
C7 C 0.3739(3) 0.2754(5) 0.81728(13) 0.0473(10) Uani 1 1 d . . . . .
C19 C 0.3937(3) 0.3101(5) 0.54713(13) 0.0436(9) Uani 1 1 d . . . . .
C17 C 0.3772(2) 0.2277(5) 0.62039(12) 0.0399(9) Uani 1 1 d . . . . .
C18 C 0.3689(3) 0.3462(5) 0.58848(13) 0.0405(9) Uani 1 1 d . . . . .
H18 H 0.346067 0.453127 0.594889 0.049 Uiso 1 1 calc R . . . .
C13 C 0.4836(3) 0.1835(5) 0.69793(14) 0.0444(9) Uani 1 1 d . . . . .
H13 H 0.509463 0.165270 0.671302 0.053 Uiso 1 1 calc R . . . .
C12 C 0.5293(3) 0.1558(5) 0.73347(14) 0.0453(10) Uani 1 1 d . . . . .
H12 H 0.586312 0.117749 0.731084 0.054 Uiso 1 1 calc R . . . .
C28 C 0.3858(3) 0.6654(6) 0.40981(14) 0.0537(11) Uani 1 1 d . . . . .
H28 H 0.407481 0.605358 0.386359 0.064 Uiso 1 1 calc R . . . .
C3 C 0.2316(3) 0.3691(5) 0.70705(14) 0.0473(10) Uani 1 1 d . . . . .
H3 H 0.176308 0.415877 0.708970 0.057 Uiso 1 1 calc R . . . .
C2 C 0.2653(3) 0.3315(5) 0.66790(14) 0.0471(10) Uani 1 1 d . . . . .
H2 H 0.232136 0.350834 0.643380 0.057 Uiso 1 1 calc R . . . .
C6 C 0.2895(3) 0.3420(6) 0.81953(15) 0.0553(12) Uani 1 1 d . . . . .
H6 H 0.265248 0.364242 0.846335 0.066 Uiso 1 1 calc R . . . .
C24 C 0.3523(3) 0.6767(7) 0.48332(14) 0.0513(11) Uani 1 1 d . . . . .
C5 C 0.2437(3) 0.3738(5) 0.78464(14) 0.0501(10) Uani 1 1 d . . . . .
H5 H 0.188197 0.419641 0.787206 0.060 Uiso 1 1 calc R . . . .
C22 C 0.4103(3) 0.0698(5) 0.60999(13) 0.0465(10) Uani 1 1 d . . . . .
H22 H 0.415979 -0.013444 0.631129 0.056 Uiso 1 1 calc R . . . .
C10 C 0.5393(3) 0.1513(5) 0.81139(14) 0.0514(11) Uani 1 1 d . . . . .
H10 H 0.595426 0.108196 0.809778 0.062 Uiso 1 1 calc R . . . .
C29 C 0.3833(3) 0.5940(6) 0.44868(15) 0.0502(11) Uani 1 1 d . . . . .
C27 C 0.3563(3) 0.8262(6) 0.40513(15) 0.0553(11) Uani 1 1 d . . . . .
H27 H 0.357730 0.877461 0.378164 0.066 Uiso 1 1 calc R . . . .
C21 C 0.4346(3) 0.0354(6) 0.56914(16) 0.0572(12) Uani 1 1 d . . . . .
H21 H 0.456841 -0.071619 0.562364 0.069 Uiso 1 1 calc R . . . .
C20 C 0.4267(3) 0.1556(6) 0.53782(14) 0.0539(11) Uani 1 1 d . . . . .
H20 H 0.444288 0.130866 0.509892 0.065 Uiso 1 1 calc R . . . .
C9 C 0.5039(4) 0.1821(6) 0.85023(15) 0.0627(14) Uani 1 1 d . . . . .
H9 H 0.535725 0.160704 0.875054 0.075 Uiso 1 1 calc R . . . .
C26 C 0.3251(3) 0.9133(6) 0.43874(17) 0.0585(12) Uani 1 1 d . . . . .
H26 H 0.304644 1.023949 0.434846 0.070 Uiso 1 1 calc R . . . .
C8 C 0.4226(4) 0.2438(6) 0.85318(15) 0.0582(13) Uani 1 1 d . . . . .
H8 H 0.399085 0.265420 0.880168 0.070 Uiso 1 1 calc R . . . .
C25 C 0.3228(3) 0.8400(7) 0.47937(16) 0.0614(13) Uani 1 1 d . . . . .
H25 H 0.301991 0.900078 0.503009 0.074 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C23 1.779(4) . ?
S1 C29 1.753(5) . ?
N1 C23 1.358(7) . ?
N1 C24 1.413(6) . ?
C14 C15 1.425(5) . ?
C14 C1 1.404(6) . ?
C14 C13 1.432(5) . ?
C15 C16 1.433(5) . ?
C15 C4 1.420(6) . ?
C16 C11 1.419(6) . ?
C16 C7 1.412(6) . ?
C1 C17 1.494(5) . ?
C1 C2 1.390(6) . ?
C11 C12 1.423(6) . ?
C11 C10 1.400(6) . ?
C4 C3 1.388(6) . ?
C4 C5 1.440(6) . ?
C23 C19 1.445(6) . ?
C7 C6 1.433(7) . ?
C7 C8 1.397(6) . ?
C19 C18 1.401(6) . ?
C19 C20 1.373(6) . ?
C17 C18 1.395(6) . ?
C17 C22 1.406(6) . ?
C13 C12 1.357(6) . ?
C28 C29 1.361(6) . ?
C28 C27 1.376(7) . ?
C3 C2 1.385(6) . ?
C6 C5 1.347(7) . ?
C24 C29 1.373(7) . ?
C24 C25 1.392(7) . ?
C22 C21 1.381(6) . ?
C10 C9 1.376(7) . ?
C27 C26 1.366(7) . ?
C21 C20 1.390(7) . ?
C9 C8 1.374(7) . ?
C26 C25 1.418(8) . ?

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
C29 S1 C23 87.9(2) . . ?
C23 N1 C24 107.2(5) . . ?
C15 C14 C13 118.1(4) . . ?
C1 C14 C15 118.2(3) . . ?
C1 C14 C13 123.6(4) . . ?
C14 C15 C16 120.0(3) . . ?
C4 C15 C14 120.7(4) . . ?
C4 C15 C16 119.3(4) . . ?
C11 C16 C15 119.9(4) . . ?
C7 C16 C15 120.1(4) . . ?
C7 C16 C11 120.0(4) . . ?
C14 C1 C17 122.4(3) . . ?
C2 C1 C14 120.3(4) . . ?
C2 C1 C17 117.3(4) . . ?
C16 C11 C12 118.6(4) . . ?
C10 C11 C16 118.4(4) . . ?
C10 C11 C12 123.0(4) . . ?
C15 C4 C5 119.3(4) . . ?
C3 C4 C15 118.7(4) . . ?
C3 C4 C5 122.0(4) . . ?
N1 C23 S1 116.5(3) . . ?
N1 C23 C19 123.4(4) . . ?
C19 C23 S1 120.0(3) . . ?
C16 C7 C6 118.9(4) . . ?
C8 C7 C16 118.8(4) . . ?
C8 C7 C6 122.3(4) . . ?
C18 C19 C23 119.6(4) . . ?
C20 C19 C23 120.8(4) . . ?
C20 C19 C18 119.6(4) . . ?
C18 C17 C1 120.2(4) . . ?
C18 C17 C22 118.4(4) . . ?
C22 C17 C1 121.4(4) . . ?
C17 C18 C19 121.0(4) . . ?
C12 C13 C14 121.5(4) . . ?
C13 C12 C11 121.8(4) . . ?
C29 C28 C27 118.7(5) . . ?
C2 C3 C4 120.8(4) . . ?
C3 C2 C1 121.1(4) . . ?
C5 C6 C7 121.7(4) . . ?
C29 C24 N1 117.7(5) . . ?
C29 C24 C25 119.9(4) . . ?
C25 C24 N1 122.4(5) . . ?
C6 C5 C4 120.7(4) . . ?
C21 C22 C17 120.2(4) . . ?
C9 C10 C11 121.3(5) . . ?
C28 C29 S1 127.0(4) . . ?
C28 C29 C24 122.3(5) . . ?
C24 C29 S1 110.7(4) . . ?
C26 C27 C28 120.9(5) . . ?
C22 C21 C20 120.7(4) . . ?
C19 C20 C21 120.2(4) . . ?
C8 C9 C10 120.1(4) . . ?
C27 C26 C25 120.6(5) . . ?
C9 C8 C7 121.3(5) . . ?
C24 C25 C26 117.5(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran and methanol'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Py-oBZT
_database_code_depnum_ccdc_archive 'CCDC 2284247'
loop_
_audit_author_name
_audit_author_address
"Zhou'an Xia"
;Jilin University
China
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_audit_creation_date             2023-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        2-(2-(pyren-1-yl)phenyl)benzo[d]thiazole
_chemical_formula_moiety         'C29 H17 N S'
_chemical_formula_sum            'C29 H17 N S'
_chemical_formula_weight         411.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.1520(5)
_cell_length_b                   14.0836(5)
_cell_length_c                   12.0152(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.0090(10)
_cell_angle_gamma                90
_cell_volume                     2016.88(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9392
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            52745
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         2.893
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3647
_reflns_number_total             4619
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+0.7893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1161
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C2(H2), C3(H3), C5(H5), C19(H19), C12(H12), C20(H20), C6(H6),
 C22(H22), C21(H21), C28(H28), C10(H10), C8(H8), C9(H9), C25(H25), C27(H27),
 C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.30795(4) 0.37640(3) 0.46315(5) 0.05024(14) Uani 1 1 d . . . . .
N1 N 0.10214(12) 0.43051(10) 0.39373(13) 0.0449(3) Uani 1 1 d . . . . .
C15 C 0.47233(13) 0.13236(10) 0.52730(14) 0.0343(3) Uani 1 1 d . . . . .
C14 C 0.38569(13) 0.15079(10) 0.56599(13) 0.0343(3) Uani 1 1 d . . . . .
C18 C 0.13264(12) 0.27777(11) 0.49519(14) 0.0385(3) Uani 1 1 d . . . . .
C1 C 0.27564(13) 0.16589(11) 0.47660(14) 0.0374(3) Uani 1 1 d . . . . .
C23 C 0.16970(13) 0.36096(11) 0.44692(14) 0.0385(3) Uani 1 1 d . . . . .
C4 C 0.44675(14) 0.12833(11) 0.40010(15) 0.0394(3) Uani 1 1 d . . . . .
C24 C 0.15647(15) 0.50219(12) 0.36129(15) 0.0456(4) Uani 1 1 d . . . . .
C17 C 0.18200(13) 0.18750(12) 0.51171(15) 0.0402(3) Uani 1 1 d . . . . .
C16 C 0.58433(13) 0.11761(10) 0.61571(15) 0.0383(3) Uani 1 1 d . . . . .
C13 C 0.41568(14) 0.15498(12) 0.69553(15) 0.0427(4) Uani 1 1 d . . . . .
H13 H 0.360432 0.167682 0.722545 0.051 Uiso 1 1 calc R . . . .
C29 C 0.27021(16) 0.48621(12) 0.39338(16) 0.0462(4) Uani 1 1 d . . . . .
C11 C 0.61072(14) 0.12067(12) 0.74286(16) 0.0446(4) Uani 1 1 d . . . . .
C2 C 0.25304(14) 0.16050(12) 0.35279(15) 0.0446(4) Uani 1 1 d . . . . .
H2 H 0.179987 0.169868 0.294100 0.054 Uiso 1 1 calc R . . . .
C7 C 0.67070(14) 0.09936(12) 0.57645(18) 0.0469(4) Uani 1 1 d . . . . .
C3 C 0.33646(15) 0.14159(12) 0.31500(15) 0.0446(4) Uani 1 1 d . . . . .
H3 H 0.318679 0.137659 0.231543 0.053 Uiso 1 1 calc R . . . .
C5 C 0.53632(17) 0.11077(13) 0.36432(18) 0.0508(4) Uani 1 1 d . . . . .
H5 H 0.520587 0.108596 0.281270 0.061 Uiso 1 1 calc R . . . .
C19 C 0.04240(14) 0.29175(13) 0.52632(16) 0.0479(4) Uani 1 1 d . . . . .
H19 H 0.010178 0.351688 0.517151 0.058 Uiso 1 1 calc R . . . .
C12 C 0.52238(15) 0.14086(13) 0.77898(15) 0.0481(4) Uani 1 1 d . . . . .
H12 H 0.538835 0.144374 0.862143 0.058 Uiso 1 1 calc R . . . .
C20 C 0.00051(15) 0.21822(15) 0.57033(18) 0.0556(5) Uani 1 1 d . . . . .
H20 H -0.060284 0.228473 0.589206 0.067 Uiso 1 1 calc R . . . .
C6 C 0.64152(16) 0.09750(13) 0.44740(19) 0.0546(5) Uani 1 1 d . . . . .
H6 H 0.697448 0.086759 0.420791 0.066 Uiso 1 1 calc R . . . .
C22 C 0.13888(16) 0.11489(13) 0.55797(18) 0.0536(5) Uani 1 1 d . . . . .
H22 H 0.171641 0.055020 0.570036 0.064 Uiso 1 1 calc R . . . .
C21 C 0.04887(16) 0.12962(15) 0.58626(19) 0.0576(5) Uani 1 1 d . . . . .
H21 H 0.020912 0.079877 0.616016 0.069 Uiso 1 1 calc R . . . .
C28 C 0.3357(2) 0.55302(14) 0.3679(2) 0.0628(5) Uani 1 1 d . . . . .
H28 H 0.411495 0.542188 0.389515 0.075 Uiso 1 1 calc R . . . .
C10 C 0.72154(16) 0.10407(15) 0.82759(19) 0.0605(5) Uani 1 1 d . . . . .
H10 H 0.740012 0.106390 0.911289 0.073 Uiso 1 1 calc R . . . .
C8 C 0.77916(15) 0.08282(14) 0.6651(2) 0.0601(5) Uani 1 1 d . . . . .
H8 H 0.836073 0.070548 0.640470 0.072 Uiso 1 1 calc R . . . .
C9 C 0.80374(16) 0.08425(15) 0.7878(2) 0.0672(6) Uani 1 1 d . . . . .
H9 H 0.876583 0.071733 0.845018 0.081 Uiso 1 1 calc R . . . .
C25 C 0.1063(2) 0.58554(14) 0.3003(2) 0.0652(6) Uani 1 1 d . . . . .
H25 H 0.030206 0.596408 0.276888 0.078 Uiso 1 1 calc R . . . .
C27 C 0.2843(3) 0.63593(15) 0.3095(2) 0.0761(7) Uani 1 1 d . . . . .
H27 H 0.326437 0.682127 0.292805 0.091 Uiso 1 1 calc R . . . .
C26 C 0.1708(3) 0.65134(15) 0.2754(2) 0.0770(7) Uani 1 1 d . . . . .
H26 H 0.137859 0.707213 0.234912 0.092 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C23 1.7582(16) . ?
S1 C29 1.7289(18) . ?
N1 C23 1.295(2) . ?
N1 C24 1.385(2) . ?
C15 C14 1.425(2) . ?
C15 C4 1.420(2) . ?
C15 C16 1.421(2) . ?
C14 C1 1.407(2) . ?
C14 C13 1.436(2) . ?
C18 C23 1.478(2) . ?
C18 C17 1.403(2) . ?
C18 C19 1.401(2) . ?
C1 C17 1.492(2) . ?
C1 C2 1.391(2) . ?
C4 C3 1.389(2) . ?
C4 C5 1.436(2) . ?
C24 C29 1.396(3) . ?
C24 C25 1.393(3) . ?
C17 C22 1.394(2) . ?
C16 C11 1.417(2) . ?
C16 C7 1.425(2) . ?
C13 C12 1.351(2) . ?
C29 C28 1.394(3) . ?
C11 C12 1.430(2) . ?
C11 C10 1.400(2) . ?
C2 C3 1.379(2) . ?
C7 C6 1.432(3) . ?
C7 C8 1.392(3) . ?
C5 C6 1.333(3) . ?
C19 C20 1.379(2) . ?
C20 C21 1.377(3) . ?
C22 C21 1.379(2) . ?
C28 C27 1.383(3) . ?
C10 C9 1.383(3) . ?
C8 C9 1.369(3) . ?
C25 C26 1.372(3) . ?
C27 C26 1.388(4) . ?

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
C29 S1 C23 89.17(8) . . ?
C23 N1 C24 111.24(14) . . ?
C4 C15 C14 120.00(14) . . ?
C4 C15 C16 119.86(14) . . ?
C16 C15 C14 120.15(14) . . ?
C15 C14 C13 118.03(14) . . ?
C1 C14 C15 119.02(14) . . ?
C1 C14 C13 122.94(14) . . ?
C17 C18 C23 124.34(14) . . ?
C19 C18 C23 116.77(14) . . ?
C19 C18 C17 118.89(15) . . ?
C14 C1 C17 121.38(14) . . ?
C2 C1 C14 119.61(14) . . ?
C2 C1 C17 119.01(14) . . ?
N1 C23 S1 115.01(12) . . ?
N1 C23 C18 121.45(14) . . ?
C18 C23 S1 123.47(12) . . ?
C15 C4 C5 118.55(16) . . ?
C3 C4 C15 119.03(14) . . ?
C3 C4 C5 122.42(15) . . ?
N1 C24 C29 115.14(15) . . ?
N1 C24 C25 125.16(18) . . ?
C25 C24 C29 119.69(18) . . ?
C18 C17 C1 122.19(14) . . ?
C22 C17 C18 118.64(15) . . ?
C22 C17 C1 119.12(15) . . ?
C15 C16 C7 119.89(15) . . ?
C11 C16 C15 120.37(14) . . ?
C11 C16 C7 119.74(15) . . ?
C12 C13 C14 121.45(15) . . ?
C24 C29 S1 109.42(12) . . ?
C28 C29 S1 129.24(16) . . ?
C28 C29 C24 121.33(18) . . ?
C16 C11 C12 118.24(15) . . ?
C10 C11 C16 118.94(17) . . ?
C10 C11 C12 122.82(17) . . ?
C3 C2 C1 121.52(15) . . ?
C16 C7 C6 118.40(16) . . ?
C8 C7 C16 118.62(18) . . ?
C8 C7 C6 122.97(17) . . ?
C2 C3 C4 120.79(15) . . ?
C6 C5 C4 121.53(17) . . ?
C20 C19 C18 121.18(16) . . ?
C13 C12 C11 121.76(15) . . ?
C21 C20 C19 119.86(16) . . ?
C5 C6 C7 121.76(16) . . ?
C21 C22 C17 121.64(17) . . ?
C20 C21 C22 119.77(17) . . ?
C27 C28 C29 117.8(2) . . ?
C9 C10 C11 120.5(2) . . ?
C9 C8 C7 121.34(18) . . ?
C8 C9 C10 120.80(18) . . ?
C26 C25 C24 119.0(2) . . ?
C28 C27 C26 121.1(2) . . ?
C25 C26 C27 121.1(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran and methanol'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Py-pBZT
_database_code_depnum_ccdc_archive 'CCDC 2284248'
loop_
_audit_author_name
_audit_author_address
"Zhou'an Xia"
;Jilin University
China
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_audit_creation_date             2023-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        2-(4-(pyren-1-yl)phenyl)benzo[d]thiazole
_chemical_formula_moiety         'C29 H17 N S'
_chemical_formula_sum            'C29 H17 N S'
_chemical_formula_weight         411.49
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.7310(6)
_cell_length_b                   8.1036(5)
_cell_length_c                   32.103(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2011.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8893
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.57
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       piece
_exptl_crystal_F_000             856
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            46705
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.759
_diffrn_reflns_theta_min         2.592
_diffrn_ambient_temperature      294.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.723
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2835
_reflns_number_total             4282
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 965 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_coef       0.0029(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+0.3889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C13(H13), C12(H12), C18(H18), C28(H28), C19(H19), C2(H2),
 C3(H3), C25(H25), C10(H10), C6(H6), C5(H5), C27(H27), C8(H8), C26(H26), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.35760(15) 0.18415(13) 0.48396(3) 0.0647(3) Uani 1 1 d . . . . .
N1 N 0.2069(4) -0.0080(4) 0.53735(9) 0.0561(8) Uani 1 1 d . . . . .
C21 C 0.1648(5) 0.2326(4) 0.60179(11) 0.0534(9) Uani 1 1 d . . . . .
H21 H 0.104792 0.133527 0.604220 0.064 Uiso 1 1 calc R . . . .
C20 C 0.2615(5) 0.2647(4) 0.56584(11) 0.0513(9) Uani 1 1 d . . . . .
C15 C 0.2394(4) 0.7118(4) 0.73706(11) 0.0494(9) Uani 1 1 d . . . . .
C23 C 0.2680(5) 0.1400(5) 0.53281(10) 0.0518(9) Uani 1 1 d . . . . .
C22 C 0.1576(5) 0.3464(4) 0.63359(11) 0.0539(9) Uani 1 1 d . . . . .
H22 H 0.094068 0.321992 0.657405 0.065 Uiso 1 1 calc R . . . .
C14 C 0.2622(5) 0.5869(4) 0.70661(11) 0.0486(8) Uani 1 1 d . . . . .
C16 C 0.2817(4) 0.6815(5) 0.77959(11) 0.0518(9) Uani 1 1 d . . . . .
C29 C 0.3099(5) -0.0146(5) 0.46814(11) 0.0542(9) Uani 1 1 d . . . . .
C17 C 0.2433(5) 0.4970(4) 0.63091(11) 0.0525(9) Uani 1 1 d . . . . .
C13 C 0.3263(5) 0.4295(4) 0.72043(11) 0.0531(9) Uani 1 1 d . . . . .
H13 H 0.343099 0.345876 0.701002 0.064 Uiso 1 1 calc R . . . .
C11 C 0.3446(5) 0.5249(5) 0.79186(11) 0.0546(9) Uani 1 1 d . . . . .
C24 C 0.2294(5) -0.0984(5) 0.50098(11) 0.0544(9) Uani 1 1 d . . . . .
C1 C 0.2258(5) 0.6222(4) 0.66443(11) 0.0529(9) Uani 1 1 d . . . . .
C4 C 0.1791(5) 0.8711(4) 0.72507(13) 0.0586(10) Uani 1 1 d . . . . .
C12 C 0.3628(5) 0.3999(5) 0.76096(11) 0.0570(9) Uani 1 1 d . . . . .
H12 H 0.400611 0.295577 0.768844 0.068 Uiso 1 1 calc R . . . .
C18 C 0.3374(6) 0.5292(5) 0.59449(12) 0.0626(10) Uani 1 1 d . . . . .
H18 H 0.394280 0.629627 0.591534 0.075 Uiso 1 1 calc R . . . .
C28 C 0.3433(6) -0.0936(5) 0.43064(11) 0.0628(10) Uani 1 1 d . . . . .
H28 H 0.398626 -0.038411 0.409019 0.075 Uiso 1 1 calc R . . . .
C19 C 0.3467(5) 0.4137(5) 0.56296(12) 0.0621(10) Uani 1 1 d . . . . .
H19 H 0.411635 0.436968 0.539294 0.075 Uiso 1 1 calc R . . . .
C2 C 0.1700(5) 0.7800(5) 0.65345(13) 0.0669(11) Uani 1 1 d . . . . .
H2 H 0.150082 0.804832 0.625578 0.080 Uiso 1 1 calc R . . . .
C3 C 0.1440(6) 0.8998(5) 0.68329(14) 0.0716(12) Uani 1 1 d . . . . .
H3 H 0.101834 1.002422 0.675223 0.086 Uiso 1 1 calc R . . . .
C25 C 0.1796(6) -0.2616(5) 0.49574(13) 0.0679(11) Uani 1 1 d . . . . .
H25 H 0.125060 -0.318225 0.517244 0.082 Uiso 1 1 calc R . . . .
C7 C 0.2657(5) 0.8088(5) 0.80960(13) 0.0635(11) Uani 1 1 d . . . . .
C10 C 0.3922(5) 0.4984(6) 0.83332(12) 0.0710(12) Uani 1 1 d . . . . .
H10 H 0.432253 0.395281 0.841580 0.085 Uiso 1 1 calc R . . . .
C6 C 0.2032(6) 0.9657(6) 0.79630(16) 0.0760(13) Uani 1 1 d . . . . .
H6 H 0.191942 1.050077 0.815738 0.091 Uiso 1 1 calc R . . . .
C5 C 0.1604(6) 0.9946(5) 0.75659(15) 0.0724(12) Uani 1 1 d . . . . .
H5 H 0.117308 1.097804 0.749286 0.087 Uiso 1 1 calc R . . . .
C27 C 0.2930(6) -0.2547(6) 0.42617(13) 0.0695(12) Uani 1 1 d . . . . .
H27 H 0.313743 -0.308745 0.401111 0.083 Uiso 1 1 calc R . . . .
C8 C 0.3163(6) 0.7776(6) 0.85058(14) 0.0776(13) Uani 1 1 d . . . . .
H8 H 0.307220 0.860792 0.870403 0.093 Uiso 1 1 calc R . . . .
C26 C 0.2118(6) -0.3387(6) 0.45836(12) 0.0748(12) Uani 1 1 d . . . . .
H26 H 0.178801 -0.448062 0.454617 0.090 Uiso 1 1 calc R . . . .
C9 C 0.3799(7) 0.6248(7) 0.86215(14) 0.0825(14) Uani 1 1 d . . . . .
H9 H 0.414630 0.606839 0.889514 0.099 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C23 1.751(3) . ?
S1 C29 1.729(4) . ?
N1 C23 1.297(5) . ?
N1 C24 1.390(5) . ?
C21 C20 1.400(5) . ?
C21 C22 1.377(5) . ?
C20 C23 1.466(5) . ?
C20 C19 1.379(5) . ?
C15 C14 1.419(5) . ?
C15 C16 1.425(5) . ?
C15 C4 1.425(5) . ?
C22 C17 1.391(5) . ?
C14 C13 1.439(5) . ?
C14 C1 1.412(5) . ?
C16 C11 1.415(5) . ?
C16 C7 1.417(5) . ?
C29 C24 1.400(5) . ?
C29 C28 1.388(5) . ?
C17 C1 1.485(5) . ?
C17 C18 1.402(5) . ?
C13 C12 1.353(5) . ?
C11 C12 1.424(5) . ?
C11 C10 1.397(5) . ?
C24 C25 1.388(5) . ?
C1 C2 1.395(5) . ?
C4 C3 1.388(5) . ?
C4 C5 1.431(5) . ?
C18 C19 1.380(5) . ?
C28 C27 1.369(5) . ?
C2 C3 1.378(6) . ?
C25 C26 1.375(5) . ?
C7 C6 1.425(6) . ?
C7 C8 1.396(6) . ?
C10 C9 1.384(6) . ?
C6 C5 1.338(6) . ?
C27 C26 1.388(5) . ?
C8 C9 1.383(6) . ?

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
C29 S1 C23 89.32(18) . . ?
C23 N1 C24 110.3(3) . . ?
C22 C21 C20 120.5(3) . . ?
C21 C20 C23 119.1(3) . . ?
C19 C20 C21 118.2(3) . . ?
C19 C20 C23 122.6(3) . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 C4 120.1(3) . . ?
C4 C15 C16 119.4(3) . . ?
N1 C23 S1 115.7(3) . . ?
N1 C23 C20 122.9(3) . . ?
C20 C23 S1 121.4(3) . . ?
C21 C22 C17 121.5(3) . . ?
C15 C14 C13 117.6(3) . . ?
C1 C14 C15 119.4(3) . . ?
C1 C14 C13 122.9(3) . . ?
C11 C16 C15 120.0(3) . . ?
C11 C16 C7 119.6(4) . . ?
C7 C16 C15 120.3(4) . . ?
C24 C29 S1 109.0(3) . . ?
C28 C29 S1 130.2(3) . . ?
C28 C29 C24 120.8(4) . . ?
C22 C17 C1 120.8(3) . . ?
C22 C17 C18 117.5(3) . . ?
C18 C17 C1 121.6(3) . . ?
C12 C13 C14 121.7(3) . . ?
C16 C11 C12 118.5(3) . . ?
C10 C11 C16 119.6(4) . . ?
C10 C11 C12 121.9(4) . . ?
N1 C24 C29 115.6(3) . . ?
C25 C24 N1 124.7(3) . . ?
C25 C24 C29 119.6(4) . . ?
C14 C1 C17 122.6(3) . . ?
C2 C1 C14 119.3(3) . . ?
C2 C1 C17 118.1(3) . . ?
C15 C4 C5 118.4(4) . . ?
C3 C4 C15 118.5(4) . . ?
C3 C4 C5 123.1(4) . . ?
C13 C12 C11 121.6(4) . . ?
C19 C18 C17 120.8(3) . . ?
C27 C28 C29 118.5(4) . . ?
C20 C19 C18 121.3(4) . . ?
C3 C2 C1 121.0(4) . . ?
C2 C3 C4 121.7(4) . . ?
C26 C25 C24 119.2(4) . . ?
C16 C7 C6 118.4(4) . . ?
C8 C7 C16 119.0(4) . . ?
C8 C7 C6 122.6(4) . . ?
C9 C10 C11 120.4(4) . . ?
C5 C6 C7 121.7(4) . . ?
C6 C5 C4 121.7(4) . . ?
C28 C27 C26 121.2(4) . . ?
C9 C8 C7 121.0(4) . . ?
C25 C26 C27 120.6(4) . . ?
C8 C9 C10 120.5(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran and methanol'
_exptl_crystal_preparation       Luminescent
