# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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=2BZT
_database_code_depnum_ccdc_archive 'CCDC 2164118'
loop_
_audit_author_name
_audit_author_address
'Xiangyu Zhang'
;Jilin University
China
;
_audit_update_record             
;
2022-04-03 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_audit_creation_date             2020-12-15
_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            Py=2BZT
_chemical_name_systematic        
2,2'-(2-(pyren-1-yl)ethene-1,1-diyl)bis(benzo[d]thiazole)
_chemical_formula_moiety         'C32 H18 N2 S2'
_chemical_formula_sum            'C32 H18 N2 S2'
_chemical_formula_weight         494.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.8249(7)
_cell_length_b                   11.0232(9)
_cell_length_c                   12.6120(11)
_cell_angle_alpha                68.065(3)
_cell_angle_beta                 81.235(3)
_cell_angle_gamma                84.301(3)
_cell_volume                     1123.57(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.264
_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            orange
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       piece
_exptl_crystal_F_000             512
_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  0.0253
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26565
_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         26.732
_diffrn_reflns_theta_min         2.742
_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                4311
_reflns_number_total             4741
_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         0.308
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.028
_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)+(0.0368P)²+0.7320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0798
_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:
 C00A(H00A), C00C(H00C), C00D(H00D), C00F(H00F), C00K(H00K), C00L(H00L),
 C00M(H00M), C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010)
;
_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
S001 S 0.26315(4) 0.52845(3) 0.97077(3) 0.01656(9) Uani 1 1 d . . . . .
S002 S 0.43187(4) 0.52782(3) 0.64008(3) 0.01783(9) Uani 1 1 d . . . . .
N003 N 0.49836(12) 0.40407(11) 0.84881(9) 0.0158(2) Uani 1 1 d . . . . .
N004 N 0.34701(13) 0.76847(11) 0.90141(9) 0.0157(2) Uani 1 1 d . . . . .
C005 C 0.77268(14) 0.84785(12) 0.55037(11) 0.0143(2) Uani 1 1 d . . . . .
C006 C 0.49480(15) 0.64286(12) 0.79221(11) 0.0147(2) Uani 1 1 d . . . . .
C007 C 0.48623(14) 0.52006(12) 0.77135(11) 0.0148(2) Uani 1 1 d . . . . .
C008 C 0.90834(15) 0.83997(12) 0.47559(11) 0.0146(2) Uani 1 1 d . . . . .
C009 C 0.46523(14) 0.30973(12) 0.80809(11) 0.0148(2) Uani 1 1 d . . . . .
C00A C 0.69259(15) 0.97335(13) 0.52787(11) 0.0165(3) Uani 1 1 d . . . . .
H00A H 0.602109 0.980809 0.576999 0.020 Uiso 1 1 calc R . . . .
C00B C 0.15950(15) 0.63126(13) 1.03315(11) 0.0163(3) Uani 1 1 d . . . . .
C00C C 0.93941(15) 0.60720(13) 0.58647(12) 0.0174(3) Uani 1 1 d . . . . .
H00C H 0.994915 0.525566 0.599794 0.021 Uiso 1 1 calc R . . . .
C00D C 0.80643(15) 0.61446(13) 0.65829(11) 0.0167(3) Uani 1 1 d . . . . .
H00D H 0.771985 0.537205 0.719519 0.020 Uiso 1 1 calc R . . . .
C00E C 0.22273(15) 0.75540(13) 0.98606(11) 0.0162(3) Uani 1 1 d . . . . .
C00F C 0.59103(15) 0.73919(12) 0.72819(11) 0.0156(3) Uani 1 1 d . . . . .
H00F H 0.571971 0.819965 0.739777 0.019 Uiso 1 1 calc R . . . .
C00G C 0.99337(15) 0.71847(13) 0.49440(11) 0.0164(3) Uani 1 1 d . . . . .
C00H C 0.37834(15) 0.65935(12) 0.88348(11) 0.0144(2) Uani 1 1 d . . . . .
C00I C 0.72117(15) 0.73281(12) 0.64310(11) 0.0149(2) Uani 1 1 d . . . . .
C00J C 0.96192(15) 0.95407(13) 0.38147(11) 0.0156(3) Uani 1 1 d . . . . .
C00K C 0.74310(15) 1.08150(13) 0.43812(12) 0.0180(3) Uani 1 1 d . . . . .
H00K H 0.686784 1.162634 0.425803 0.022 Uiso 1 1 calc R . . . .
C00L C 0.03109(16) 0.60428(14) 1.11638(12) 0.0202(3) Uani 1 1 d . . . . .
H00L H -0.009708 0.519727 1.148065 0.024 Uiso 1 1 calc R . . . .
C00M C 0.46494(15) 0.17502(13) 0.87186(12) 0.0180(3) Uani 1 1 d . . . . .
H00M H 0.490527 0.140950 0.948397 0.022 Uiso 1 1 calc R . . . .
C00N C 0.42684(15) 0.35836(13) 0.69485(11) 0.0159(3) Uani 1 1 d . . . . .
C00O C 0.87926(15) 1.07626(13) 0.36154(11) 0.0170(3) Uani 1 1 d . . . . .
C00P C 0.38628(15) 0.27492(14) 0.64405(12) 0.0189(3) Uani 1 1 d . . . . .
H00P H 0.359361 0.308271 0.567894 0.023 Uiso 1 1 calc R . . . .
C00Q C 0.42655(15) 0.09249(13) 0.82096(12) 0.0198(3) Uani 1 1 d . . . . .
H00Q H 0.427234 0.000762 0.862922 0.024 Uiso 1 1 calc R . . . .
C00R C 1.09861(16) 0.94597(13) 0.30819(11) 0.0183(3) Uani 1 1 d . . . . .
C00S C 0.38678(15) 0.14185(13) 0.70882(12) 0.0197(3) Uani 1 1 d . . . . .
H00S H 0.359590 0.083086 0.676435 0.024 Uiso 1 1 calc R . . . .
C00T C 0.15458(16) 0.85491(14) 1.02383(12) 0.0201(3) Uani 1 1 d . . . . .
H00T H 0.195763 0.939277 0.993788 0.024 Uiso 1 1 calc R . . . .
C00U C 1.18196(16) 0.82223(14) 0.33108(12) 0.0205(3) Uani 1 1 d . . . . .
H00U H 1.273945 0.816218 0.282830 0.025 Uiso 1 1 calc R . . . .
C00V C 0.02660(16) 0.82833(14) 1.10541(12) 0.0220(3) Uani 1 1 d . . . . .
H00V H -0.020663 0.895553 1.130932 0.026 Uiso 1 1 calc R . . . .
C00W C 1.14786(17) 1.05895(14) 0.21574(12) 0.0220(3) Uani 1 1 d . . . . .
H00W H 1.238679 1.054108 0.165963 0.026 Uiso 1 1 calc R . . . .
C00X C 1.13239(16) 0.71420(14) 0.41971(12) 0.0195(3) Uani 1 1 d . . . . .
H00X H 1.190512 0.633748 0.433019 0.023 Uiso 1 1 calc R . . . .
C00Y C 0.93348(17) 1.18703(14) 0.26821(12) 0.0211(3) Uani 1 1 d . . . . .
H00Y H 0.878982 1.269154 0.254465 0.025 Uiso 1 1 calc R . . . .
C00Z C -0.03483(16) 0.70436(15) 1.15123(12) 0.0224(3) Uani 1 1 d . . . . .
H00Z H -0.123152 0.688830 1.207116 0.027 Uiso 1 1 calc R . . . .
C010 C 1.06558(17) 1.17774(14) 0.19605(12) 0.0229(3) Uani 1 1 d . . . . .
H010 H 1.100058 1.253183 0.132676 0.028 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
S001 C00B 1.7265(14) . ?
S001 C00H 1.7581(13) . ?
S002 C007 1.7625(13) . ?
S002 C00N 1.7355(13) . ?
N003 C007 1.2931(17) . ?
N003 C009 1.3913(16) . ?
N004 C00E 1.3868(17) . ?
N004 C00H 1.3010(17) . ?
C005 C008 1.4237(18) . ?
C005 C00A 1.4379(18) . ?
C005 C00I 1.4237(18) . ?
C006 C007 1.4832(17) . ?
C006 C00F 1.3528(18) . ?
C006 C00H 1.4741(18) . ?
C008 C00G 1.4249(18) . ?
C008 C00J 1.4305(18) . ?
C009 C00M 1.3999(18) . ?
C009 C00N 1.4076(18) . ?
C00A C00K 1.3582(19) . ?
C00B C00E 1.4071(18) . ?
C00B C00L 1.3949(19) . ?
C00C C00D 1.3840(19) . ?
C00C C00G 1.4010(18) . ?
C00D C00I 1.4025(18) . ?
C00E C00T 1.4014(19) . ?
C00F C00I 1.4630(18) . ?
C00G C00X 1.4367(19) . ?
C00J C00O 1.4203(19) . ?
C00J C00R 1.4204(19) . ?
C00K C00O 1.4332(19) . ?
C00L C00Z 1.380(2) . ?
C00M C00Q 1.3850(19) . ?
C00N C00P 1.4001(18) . ?
C00O C00Y 1.4058(18) . ?
C00P C00S 1.3869(19) . ?
C00Q C00S 1.399(2) . ?
C00R C00U 1.434(2) . ?
C00R C00W 1.4028(19) . ?
C00T C00V 1.381(2) . ?
C00U C00X 1.349(2) . ?
C00V C00Z 1.399(2) . ?
C00W C010 1.388(2) . ?
C00Y C010 1.386(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
C00B S001 C00H 88.94(6) . . ?
C00N S002 C007 88.96(6) . . ?
C007 N003 C009 110.72(11) . . ?
C00H N004 C00E 110.41(11) . . ?
C008 C005 C00A 117.86(12) . . ?
C008 C005 C00I 119.44(12) . . ?
C00I C005 C00A 122.70(12) . . ?
C00F C006 C007 124.35(12) . . ?
C00F C006 C00H 120.93(12) . . ?
C00H C006 C007 114.49(11) . . ?
N003 C007 S002 115.83(10) . . ?
N003 C007 C006 124.16(12) . . ?
C006 C007 S002 119.49(9) . . ?
C005 C008 C00G 120.34(12) . . ?
C005 C008 C00J 120.47(12) . . ?
C00G C008 C00J 119.18(12) . . ?
N003 C009 C00M 124.82(12) . . ?
N003 C009 C00N 115.29(11) . . ?
C00M C009 C00N 119.88(12) . . ?
C00K C00A C005 121.63(12) . . ?
C00E C00B S001 109.53(10) . . ?
C00L C00B S001 128.51(11) . . ?
C00L C00B C00E 121.95(12) . . ?
C00D C00C C00G 120.97(12) . . ?
C00C C00D C00I 121.77(12) . . ?
N004 C00E C00B 115.25(12) . . ?
N004 C00E C00T 125.69(12) . . ?
C00T C00E C00B 119.03(12) . . ?
C006 C00F C00I 127.24(12) . . ?
C008 C00G C00X 119.15(12) . . ?
C00C C00G C008 118.70(12) . . ?
C00C C00G C00X 122.14(12) . . ?
N004 C00H S001 115.82(10) . . ?
N004 C00H C006 124.42(11) . . ?
C006 C00H S001 119.65(9) . . ?
C005 C00I C00F 121.00(11) . . ?
C00D C00I C005 118.76(12) . . ?
C00D C00I C00F 119.96(12) . . ?
C00O C00J C008 120.07(12) . . ?
C00R C00J C008 120.20(12) . . ?
C00R C00J C00O 119.72(12) . . ?
C00A C00K C00O 121.64(12) . . ?
C00Z C00L C00B 117.88(13) . . ?
C00Q C00M C009 118.57(12) . . ?
C009 C00N S002 109.20(9) . . ?
C00P C00N S002 129.28(11) . . ?
C00P C00N C009 121.46(12) . . ?
C00J C00O C00K 118.33(12) . . ?
C00Y C00O C00J 119.15(13) . . ?
C00Y C00O C00K 122.52(13) . . ?
C00S C00P C00N 117.65(13) . . ?
C00M C00Q C00S 121.16(12) . . ?
C00J C00R C00U 118.86(12) . . ?
C00W C00R C00J 119.11(13) . . ?
C00W C00R C00U 122.03(13) . . ?
C00P C00S C00Q 121.27(12) . . ?
C00V C00T C00E 118.92(13) . . ?
C00X C00U C00R 121.33(13) . . ?
C00T C00V C00Z 121.29(13) . . ?
C010 C00W C00R 120.84(13) . . ?
C00U C00X C00G 121.26(13) . . ?
C010 C00Y C00O 120.71(13) . . ?
C00L C00Z C00V 120.93(13) . . ?
C00Y C010 C00W 120.45(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/MeOH'
_exptl_crystal_preparation       Luminescent
