# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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-s
_database_code_depnum_ccdc_archive 'CCDC 2345269'
loop_
_audit_author_name
_audit_author_address
"Zhou'an Xia"
;Jilin university
China
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-08-18
_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        (4-(tert-butyl)phenyl)(pyren-1-yl)sulfane
_chemical_formula_moiety         'C26 H22 S'
_chemical_formula_sum            'C26 H22 S'
_chemical_formula_weight         366.49
_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'
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                   16.433(3)
_cell_length_b                   10.6771(18)
_cell_length_c                   12.0421(18)
_cell_angle_alpha                90
_cell_angle_beta                 109.391(6)
_cell_angle_gamma                90
_cell_volume                     1993.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7444
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.170
_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            LightGreen
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Strip
_exptl_crystal_F_000             776
_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  0.0696
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            48453
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         2.618
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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                2417
_reflns_number_total             4558
_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         0.373
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4558
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.027
_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)+(0.0925P)²+1.1540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.2269
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C5(H5), C22(H22), C13(H13), C12(H12), C3(H3), C6(H6),
 C21(H21), C2(H2), C10(H10), C8(H8), C9(H9)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C)
;
_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 0.27383(7) 0.24333(11) 0.54533(9) 0.1021(5) Uani 1 1 d . . . . .
C15 C 0.45371(17) 0.1295(2) 0.4012(2) 0.0513(6) Uani 1 1 d . . . . .
C16 C 0.54051(18) 0.1576(2) 0.4102(2) 0.0543(7) Uani 1 1 d . . . . .
C4 C 0.41124(19) 0.0252(3) 0.3325(2) 0.0588(7) Uani 1 1 d . . . . .
C14 C 0.41019(19) 0.2025(2) 0.4622(2) 0.0580(7) Uani 1 1 d . . . . .
C20 C 0.10757(18) 0.5591(3) 0.3242(3) 0.0619(7) Uani 1 1 d . . . . .
C7 C 0.5846(2) 0.0816(3) 0.3515(2) 0.0632(8) Uani 1 1 d . . . . .
C11 C 0.5838(2) 0.2603(3) 0.4798(3) 0.0644(8) Uani 1 1 d . . . . .
C18 C 0.2134(2) 0.3935(3) 0.3441(3) 0.0659(8) Uani 1 1 d . . . . .
H18 H 0.248226 0.348386 0.311319 0.079 Uiso 1 1 calc R . . . .
C17 C 0.21393(19) 0.3655(3) 0.4562(3) 0.0633(7) Uani 1 1 d . . . . .
C19 C 0.16099(19) 0.4885(3) 0.2799(3) 0.0637(7) Uani 1 1 d . . . . .
H19 H 0.161657 0.505724 0.204532 0.076 Uiso 1 1 calc R . . . .
C5 C 0.4580(3) -0.0493(3) 0.2761(3) 0.0723(9) Uani 1 1 d . . . . .
H5 H 0.431012 -0.118256 0.232036 0.087 Uiso 1 1 calc R . . . .
C1 C 0.3263(2) 0.1691(3) 0.4559(3) 0.0697(8) Uani 1 1 d . . . . .
C22 C 0.1619(2) 0.4359(3) 0.5019(3) 0.0735(9) Uani 1 1 d . . . . .
H22 H 0.161681 0.419445 0.577638 0.088 Uiso 1 1 calc R . . . .
C13 C 0.4561(2) 0.3077(3) 0.5304(3) 0.0723(9) Uani 1 1 d . . . . .
H13 H 0.428527 0.358105 0.570062 0.087 Uiso 1 1 calc R . . . .
C12 C 0.5380(3) 0.3342(3) 0.5378(3) 0.0753(9) Uani 1 1 d . . . . .
H12 H 0.565333 0.402869 0.582047 0.090 Uiso 1 1 calc R . . . .
C3 C 0.3269(2) -0.0017(3) 0.3258(3) 0.0756(9) Uani 1 1 d . . . . .
H3 H 0.298019 -0.068023 0.279188 0.091 Uiso 1 1 calc R . . . .
C6 C 0.5399(3) -0.0233(3) 0.2844(3) 0.0762(9) Uani 1 1 d . . . . .
H6 H 0.567961 -0.074235 0.245951 0.091 Uiso 1 1 calc R . . . .
C21 C 0.1104(2) 0.5302(3) 0.4369(3) 0.0731(9) Uani 1 1 d . . . . .
H21 H 0.076297 0.576005 0.470366 0.088 Uiso 1 1 calc R . . . .
C2 C 0.2859(2) 0.0677(4) 0.3866(3) 0.0800(10) Uani 1 1 d . . . . .
H2 H 0.229858 0.046831 0.381647 0.096 Uiso 1 1 calc R . . . .
C23 C 0.0503(2) 0.6632(3) 0.2510(3) 0.0768(9) Uani 1 1 d . . . . .
C10 C 0.6697(2) 0.2849(4) 0.4876(3) 0.0878(12) Uani 1 1 d . . . . .
H10 H 0.698933 0.351570 0.533170 0.105 Uiso 1 1 calc R . . . .
C8 C 0.6693(2) 0.1118(4) 0.3613(3) 0.0894(11) Uani 1 1 d . . . . .
H8 H 0.698402 0.063977 0.321885 0.107 Uiso 1 1 calc R . . . .
C9 C 0.7104(3) 0.2127(5) 0.4295(4) 0.0969(13) Uani 1 1 d . . . . .
H9 H 0.767002 0.231228 0.435598 0.116 Uiso 1 1 calc R . . . .
C24 C 0.1052(4) 0.7708(5) 0.2431(7) 0.188(3) Uani 1 1 d . . . . .
H24A H 0.130757 0.807251 0.319706 0.282 Uiso 1 1 calc GR . . . .
H24B H 0.070549 0.832442 0.190239 0.282 Uiso 1 1 calc GR . . . .
H24C H 0.149916 0.742445 0.214203 0.282 Uiso 1 1 calc GR . . . .
C26 C 0.0027(5) 0.6180(6) 0.1281(5) 0.213(4) Uani 1 1 d . . . . .
H26A H 0.042992 0.603388 0.087267 0.320 Uiso 1 1 calc GR . . . .
H26B H -0.038354 0.680364 0.086823 0.320 Uiso 1 1 calc GR . . . .
H26C H -0.027056 0.541540 0.131760 0.320 Uiso 1 1 calc GR . . . .
C25 C -0.0147(5) 0.7069(8) 0.3023(7) 0.237(5) Uani 1 1 d . . . . .
H25A H -0.050598 0.637834 0.307904 0.356 Uiso 1 1 calc GR . . . .
H25B H -0.049687 0.770753 0.253028 0.356 Uiso 1 1 calc GR . . . .
H25C H 0.013879 0.740389 0.379439 0.356 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C17 1.767(3) . ?
S1 C1 1.775(3) . ?
C15 C16 1.426(4) . ?
C15 C4 1.424(4) . ?
C15 C14 1.416(4) . ?
C16 C7 1.422(4) . ?
C16 C11 1.420(4) . ?
C4 C5 1.425(4) . ?
C4 C3 1.391(4) . ?
C14 C1 1.401(4) . ?
C14 C13 1.448(4) . ?
C20 C19 1.390(4) . ?
C20 C21 1.377(4) . ?
C20 C23 1.532(4) . ?
C7 C6 1.432(5) . ?
C7 C8 1.395(5) . ?
C11 C12 1.423(5) . ?
C11 C10 1.408(5) . ?
C18 C17 1.380(4) . ?
C18 C19 1.388(4) . ?
C17 C22 1.382(4) . ?
C5 C6 1.344(5) . ?
C1 C2 1.394(5) . ?
C22 C21 1.380(4) . ?
C13 C12 1.349(5) . ?
C3 C2 1.367(5) . ?
C23 C24 1.484(6) . ?
C23 C26 1.505(6) . ?
C23 C25 1.476(6) . ?
C10 C9 1.357(6) . ?
C8 C9 1.386(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
C17 S1 C1 104.24(14) . . ?
C4 C15 C16 119.5(3) . . ?
C14 C15 C16 120.6(2) . . ?
C14 C15 C4 119.8(3) . . ?
C7 C16 C15 120.3(3) . . ?
C11 C16 C15 119.9(3) . . ?
C11 C16 C7 119.8(3) . . ?
C15 C4 C5 118.4(3) . . ?
C3 C4 C15 118.8(3) . . ?
C3 C4 C5 122.8(3) . . ?
C15 C14 C13 117.7(3) . . ?
C1 C14 C15 119.3(3) . . ?
C1 C14 C13 123.0(3) . . ?
C19 C20 C23 121.2(3) . . ?
C21 C20 C19 116.0(3) . . ?
C21 C20 C23 122.8(3) . . ?
C16 C7 C6 118.4(3) . . ?
C8 C7 C16 119.0(3) . . ?
C8 C7 C6 122.6(3) . . ?
C16 C11 C12 118.4(3) . . ?
C10 C11 C16 118.5(3) . . ?
C10 C11 C12 123.1(3) . . ?
C17 C18 C19 120.3(3) . . ?
C18 C17 S1 125.1(2) . . ?
C18 C17 C22 117.9(3) . . ?
C22 C17 S1 116.9(2) . . ?
C18 C19 C20 122.5(3) . . ?
C6 C5 C4 122.3(3) . . ?
C14 C1 S1 121.4(3) . . ?
C2 C1 S1 118.6(3) . . ?
C2 C1 C14 119.6(3) . . ?
C21 C22 C17 121.0(3) . . ?
C12 C13 C14 121.3(3) . . ?
C13 C12 C11 122.0(3) . . ?
C2 C3 C4 121.1(3) . . ?
C5 C6 C7 121.1(3) . . ?
C20 C21 C22 122.4(3) . . ?
C3 C2 C1 121.3(3) . . ?
C24 C23 C20 109.2(3) . . ?
C24 C23 C26 108.3(5) . . ?
C26 C23 C20 110.7(3) . . ?
C25 C23 C20 112.3(3) . . ?
C25 C23 C24 108.8(5) . . ?
C25 C23 C26 107.5(6) . . ?
C9 C10 C11 121.0(4) . . ?
C9 C8 C7 120.4(4) . . ?
C10 C9 C8 121.3(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-SO
_database_code_depnum_ccdc_archive 'CCDC 2345270'
loop_
_audit_author_name
_audit_author_address
"Zhou'an Xia"
;Jilin university
China
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-08-21
_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        1-((4-(tert-butyl)phenyl)sulfinyl)pyrene
_chemical_formula_moiety         'C26 H22 O S'
_chemical_formula_sum            'C26 H23 O S'
_chemical_formula_weight         383.50
_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'
O O 0.0106 0.0060 '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                   13.255(8)
_cell_length_b                   13.562(6)
_cell_length_c                   11.549(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.150(18)
_cell_angle_gamma                90
_cell_volume                     2013.2(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3099
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.174
_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            Colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Flaky
_exptl_crystal_F_000             812
_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  0.1433
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            37308
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.603
_diffrn_reflns_theta_min         2.582
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_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                2113
_reflns_number_total             4624
_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         0.322
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1672
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.027
_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)+(0.0995P)²+0.8208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.2377
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C18(H18), C21(H21), C13(H13), C3(H3), C19(H19), C2(H2), C12(H12),
 C10(H10), C6(H6), C5(H5), C8(H8), C9(H9)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_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 0.71437(8) 0.47558(8) 0.99535(10) 0.0671(4) Uani 1 1 d . . . . .
O1 O 0.7935(2) 0.4075(2) 1.0664(3) 0.0877(10) Uani 1 1 d . . . . .
C14 C 0.5715(3) 0.4413(2) 0.7785(3) 0.0517(9) Uani 1 1 d . . . . .
C15 C 0.5375(3) 0.3907(2) 0.6677(3) 0.0527(9) Uani 1 1 d . . . . .
C20 C 0.8907(3) 0.7273(3) 0.8669(3) 0.0548(9) Uani 1 1 d . . . . .
C17 C 0.7824(3) 0.5732(3) 0.9430(3) 0.0566(9) Uani 1 1 d . . . . .
C16 C 0.4429(3) 0.4163(3) 0.5865(4) 0.0561(9) Uani 1 1 d . . . . .
C1 C 0.6668(3) 0.4151(3) 0.8526(4) 0.0577(9) Uani 1 1 d . . . . .
C4 C 0.5997(3) 0.3144(3) 0.6369(4) 0.0602(10) Uani 1 1 d . . . . .
C22 C 0.8774(3) 0.5556(3) 0.9175(4) 0.0620(10) Uani 1 1 d . . . . .
H22 H 0.905294 0.492341 0.925088 0.074 Uiso 1 1 calc R . . . .
C18 C 0.7428(3) 0.6670(3) 0.9324(4) 0.0614(10) Uani 1 1 d . . . . .
H18 H 0.679416 0.679553 0.950623 0.074 Uiso 1 1 calc R . . . .
C21 C 0.9305(3) 0.6320(3) 0.8810(4) 0.0617(10) Uani 1 1 d . . . . .
H21 H 0.994834 0.619599 0.865199 0.074 Uiso 1 1 calc R . . . .
C13 C 0.5049(3) 0.5167(3) 0.8069(4) 0.0633(10) Uani 1 1 d . . . . .
H13 H 0.524329 0.549255 0.879913 0.076 Uiso 1 1 calc R . . . .
C3 C 0.6933(3) 0.2910(3) 0.7158(4) 0.0680(11) Uani 1 1 d . . . . .
H3 H 0.734573 0.241259 0.696382 0.082 Uiso 1 1 calc R . . . .
C19 C 0.7965(3) 0.7430(3) 0.8949(4) 0.0623(10) Uani 1 1 d . . . . .
H19 H 0.768560 0.806214 0.888267 0.075 Uiso 1 1 calc R . . . .
C7 C 0.4091(3) 0.3671(3) 0.4748(4) 0.0635(10) Uani 1 1 d . . . . .
C11 C 0.3806(3) 0.4928(3) 0.6164(4) 0.0615(10) Uani 1 1 d . . . . .
C2 C 0.7261(3) 0.3404(3) 0.8226(4) 0.0661(11) Uani 1 1 d . . . . .
H2 H 0.788763 0.323122 0.874956 0.079 Uiso 1 1 calc R . . . .
C12 C 0.4153(3) 0.5406(3) 0.7295(4) 0.0702(11) Uani 1 1 d . . . . .
H12 H 0.374212 0.590030 0.750115 0.084 Uiso 1 1 calc R . . . .
C10 C 0.2889(3) 0.5184(3) 0.5340(4) 0.0753(12) Uani 1 1 d . . . . .
H10 H 0.248158 0.569198 0.552000 0.090 Uiso 1 1 calc R . . . .
C23 C 0.9520(4) 0.8111(3) 0.8272(4) 0.0729(12) Uani 1 1 d . . . . .
C6 C 0.4732(4) 0.2901(3) 0.4476(4) 0.0782(13) Uani 1 1 d . . . . .
H6 H 0.452187 0.256609 0.375393 0.094 Uiso 1 1 calc R . . . .
C5 C 0.5628(4) 0.2652(3) 0.5237(5) 0.0757(12) Uani 1 1 d . . . . .
H5 H 0.602551 0.214624 0.503150 0.091 Uiso 1 1 calc R . . . .
C8 C 0.3168(4) 0.3958(4) 0.3980(4) 0.0772(13) Uani 1 1 d . . . . .
H8 H 0.294173 0.363680 0.325121 0.093 Uiso 1 1 calc R . . . .
C9 C 0.2576(4) 0.4705(4) 0.4269(4) 0.0847(13) Uani 1 1 d . . . . .
H9 H 0.195801 0.488611 0.373483 0.102 Uiso 1 1 calc R . . . .
C26 C 0.8877(5) 0.9003(4) 0.7863(7) 0.138(3) Uani 1 1 d . . . . .
H26A H 0.827019 0.881954 0.725827 0.207 Uiso 1 1 calc GR . . . .
H26B H 0.927711 0.947187 0.754058 0.207 Uiso 1 1 calc GR . . . .
H26C H 0.866810 0.929228 0.852672 0.207 Uiso 1 1 calc GR . . . .
C24 C 0.9923(5) 0.7772(5) 0.7203(6) 0.138(3) Uani 1 1 d . . . . .
H24A H 1.035404 0.719949 0.742197 0.208 Uiso 1 1 calc GR . . . .
H24B H 1.032278 0.829099 0.696780 0.208 Uiso 1 1 calc GR . . . .
H24C H 0.934472 0.761128 0.654974 0.208 Uiso 1 1 calc GR . . . .
C25 C 1.0452(7) 0.8320(7) 0.9265(7) 0.213(5) Uani 1 1 d . . . . .
H25A H 1.023844 0.864339 0.990491 0.320 Uiso 1 1 calc GR . . . .
H25B H 1.092253 0.873946 0.897874 0.320 Uiso 1 1 calc GR . . . .
H25C H 1.079553 0.771217 0.954908 0.320 Uiso 1 1 calc GR . . . .


_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 O1 1.485(3) . ?
S1 C17 1.788(4) . ?
S1 C1 1.811(4) . ?
C14 C15 1.425(5) . ?
C14 C1 1.387(5) . ?
C14 C13 1.441(5) . ?
C15 C16 1.413(5) . ?
C15 C4 1.422(5) . ?
C20 C21 1.390(5) . ?
C20 C19 1.380(5) . ?
C20 C23 1.531(5) . ?
C17 C22 1.381(5) . ?
C17 C18 1.371(5) . ?
C16 C7 1.424(5) . ?
C16 C11 1.421(5) . ?
C1 C2 1.377(5) . ?
C4 C3 1.384(6) . ?
C4 C5 1.442(6) . ?
C22 C21 1.376(5) . ?
C18 C19 1.381(5) . ?
C13 C12 1.340(6) . ?
C3 C2 1.378(6) . ?
C7 C6 1.430(6) . ?
C7 C8 1.380(6) . ?
C11 C12 1.430(6) . ?
C11 C10 1.392(6) . ?
C10 C9 1.369(6) . ?
C23 C26 1.489(7) . ?
C23 C24 1.531(7) . ?
C23 C25 1.493(7) . ?
C6 C5 1.337(6) . ?
C8 C9 1.372(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
O1 S1 C17 107.48(18) . . ?
O1 S1 C1 105.2(2) . . ?
C17 S1 C1 96.85(17) . . ?
C15 C14 C13 118.0(3) . . ?
C1 C14 C15 118.1(3) . . ?
C1 C14 C13 123.9(4) . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 C4 119.2(4) . . ?
C4 C15 C14 120.0(4) . . ?
C21 C20 C23 120.7(4) . . ?
C19 C20 C21 117.1(3) . . ?
C19 C20 C23 122.2(4) . . ?
C22 C17 S1 120.4(3) . . ?
C18 C17 S1 120.2(3) . . ?
C18 C17 C22 119.4(3) . . ?
C15 C16 C7 121.2(4) . . ?
C15 C16 C11 119.4(4) . . ?
C11 C16 C7 119.3(4) . . ?
C14 C1 S1 120.4(3) . . ?
C2 C1 S1 118.0(3) . . ?
C2 C1 C14 121.5(4) . . ?
C15 C4 C5 118.3(4) . . ?
C3 C4 C15 118.9(4) . . ?
C3 C4 C5 122.7(4) . . ?
C21 C22 C17 119.8(3) . . ?
C17 C18 C19 120.3(4) . . ?
C22 C21 C20 121.9(4) . . ?
C12 C13 C14 120.8(4) . . ?
C2 C3 C4 120.9(4) . . ?
C20 C19 C18 121.6(4) . . ?
C16 C7 C6 118.0(4) . . ?
C8 C7 C16 118.9(4) . . ?
C8 C7 C6 123.1(4) . . ?
C16 C11 C12 118.5(4) . . ?
C10 C11 C16 118.5(4) . . ?
C10 C11 C12 123.0(4) . . ?
C1 C2 C3 120.5(4) . . ?
C13 C12 C11 122.3(4) . . ?
C9 C10 C11 121.4(4) . . ?
C26 C23 C20 113.1(4) . . ?
C26 C23 C24 105.9(5) . . ?
C26 C23 C25 113.1(6) . . ?
C24 C23 C20 109.5(4) . . ?
C25 C23 C20 108.1(4) . . ?
C25 C23 C24 106.9(6) . . ?
C5 C6 C7 121.3(4) . . ?
C6 C5 C4 121.9(4) . . ?
C9 C8 C7 121.5(4) . . ?
C10 C9 C8 120.3(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-SOO-B
_database_code_depnum_ccdc_archive 'CCDC 2345272'
loop_
_audit_author_name
_audit_author_address
"Zhou'an Xia"
;Jilin university
China
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_audit_creation_date             2024-02-27
_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        1-((4-(tert-butyl)phenyl)sulfonyl)pyrene
_chemical_formula_moiety         'C26 H22 O2 S'
_chemical_formula_sum            'C26 H22 O2 S'
_chemical_formula_weight         398.49
_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'
O O 0.0106 0.0060 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.7385(11)
_cell_length_b                   14.8718(15)
_cell_length_c                   12.6273(13)
_cell_angle_alpha                90
_cell_angle_beta                 110.919(4)
_cell_angle_gamma                90
_cell_volume                     2059.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.177
_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            LightGreen
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rhombic
_exptl_crystal_F_000             840
_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  0.0413
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49713
_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         27.543
_diffrn_reflns_theta_min         2.739
_diffrn_ambient_temperature      273.15
_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                3580
_reflns_number_total             4742
_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         0.659
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      1.044
_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)+(0.0886P)²+1.2749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1942
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C18(H18), C13(H13), C21(H21), C22(H22), C2(H2), C3(H3), C12(H12),
 C5(H5), C10(H10), C6(H6), C8(H8), C9(H9)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C24(H24A,H24B,H24C)
;
_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 0.57547(6) 0.30945(5) 0.44104(6) 0.0627(2) Uani 1 1 d . . . . .
O2 O 0.5644(2) 0.21682(13) 0.4067(2) 0.0846(7) Uani 1 1 d . . . . .
O1 O 0.5276(2) 0.33671(17) 0.52630(19) 0.0859(7) Uani 1 1 d . . . . .
C15 C 0.9298(2) 0.35377(14) 0.47380(18) 0.0452(5) Uani 1 1 d . . . . .
C14 C 0.8064(2) 0.32469(14) 0.42704(18) 0.0445(5) Uani 1 1 d . . . . .
C19 C 0.4286(2) 0.51954(16) 0.2400(2) 0.0531(6) Uani 1 1 d . . . . .
H19 H 0.424905 0.581460 0.248536 0.064 Uiso 1 1 calc R . . . .
C18 C 0.4942(2) 0.46805(16) 0.3323(2) 0.0519(5) Uani 1 1 d . . . . .
H18 H 0.533071 0.494984 0.402445 0.062 Uiso 1 1 calc R . . . .
C17 C 0.5020(2) 0.37609(16) 0.3201(2) 0.0493(5) Uani 1 1 d . . . . .
C16 C 1.0082(2) 0.34423(15) 0.4110(2) 0.0515(5) Uani 1 1 d . . . . .
C20 C 0.3678(2) 0.48128(16) 0.1342(2) 0.0514(5) Uani 1 1 d . . . . .
C1 C 0.7312(2) 0.34069(16) 0.4906(2) 0.0515(5) Uani 1 1 d . . . . .
C4 C 0.9750(2) 0.39438(15) 0.5830(2) 0.0553(6) Uani 1 1 d . . . . .
C13 C 0.7669(2) 0.28160(17) 0.3181(2) 0.0562(6) Uani 1 1 d . . . . .
H13 H 0.688019 0.258876 0.287667 0.067 Uiso 1 1 calc R . . . .
C21 C 0.3781(3) 0.38880(17) 0.1242(2) 0.0618(6) Uani 1 1 d . . . . .
H21 H 0.339040 0.361504 0.054308 0.074 Uiso 1 1 calc R . . . .
C11 C 0.9639(3) 0.30604(17) 0.3014(2) 0.0589(6) Uani 1 1 d . . . . .
C22 C 0.4453(3) 0.33638(16) 0.2159(2) 0.0600(6) Uani 1 1 d . . . . .
H22 H 0.451982 0.274742 0.207177 0.072 Uiso 1 1 calc R . . . .
C2 C 0.7763(3) 0.38199(18) 0.5962(2) 0.0631(7) Uani 1 1 d . . . . .
H2 H 0.724792 0.392771 0.636158 0.076 Uiso 1 1 calc R . . . .
C3 C 0.8972(3) 0.40703(18) 0.6418(2) 0.0656(7) Uani 1 1 d . . . . .
H3 H 0.926826 0.432929 0.713547 0.079 Uiso 1 1 calc R . . . .
C7 C 1.1312(2) 0.37381(17) 0.4574(3) 0.0675(7) Uani 1 1 d . . . . .
C12 C 0.8418(3) 0.27354(18) 0.2593(2) 0.0618(7) Uani 1 1 d . . . . .
H12 H 0.812930 0.245781 0.188688 0.074 Uiso 1 1 calc R . . . .
C5 C 1.1005(3) 0.42176(19) 0.6274(3) 0.0749(9) Uani 1 1 d . . . . .
H5 H 1.131764 0.447074 0.699410 0.090 Uiso 1 1 calc R . . . .
C23 C 0.2900(3) 0.5397(2) 0.0347(2) 0.0743(8) Uani 1 1 d . . . . .
C10 C 1.0413(4) 0.3002(2) 0.2398(3) 0.0832(10) Uani 1 1 d . . . . .
H10 H 1.012460 0.275868 0.167141 0.100 Uiso 1 1 calc R . . . .
C6 C 1.1737(3) 0.4117(2) 0.5675(3) 0.0818(10) Uani 1 1 d . . . . .
H6 H 1.254516 0.430136 0.599167 0.098 Uiso 1 1 calc R . . . .
C8 C 1.2039(3) 0.3653(2) 0.3915(4) 0.0951(12) Uani 1 1 d . . . . .
H8 H 1.284688 0.384200 0.420851 0.114 Uiso 1 1 calc R . . . .
C9 C 1.1591(4) 0.3298(3) 0.2850(5) 0.1024(13) Uani 1 1 d . . . . .
H9 H 1.209370 0.325783 0.242495 0.123 Uiso 1 1 calc R . . . .
C25 C 0.3676(7) 0.6181(4) 0.0223(4) 0.191(4) Uani 1 1 d . . . . .
H25A H 0.381228 0.658956 0.084465 0.287 Uiso 1 1 calc GR . . . .
H25B H 0.325970 0.648795 -0.047751 0.287 Uiso 1 1 calc GR . . . .
H25C H 0.444421 0.595906 0.022447 0.287 Uiso 1 1 calc GR . . . .
C26 C 0.2524(9) 0.4932(4) -0.0734(4) 0.241(5) Uani 1 1 d . . . . .
H26A H 0.323137 0.471030 -0.086343 0.361 Uiso 1 1 calc GR . . . .
H26B H 0.209041 0.534121 -0.132935 0.361 Uiso 1 1 calc GR . . . .
H26C H 0.200277 0.443773 -0.072340 0.361 Uiso 1 1 calc GR . . . .
C24 C 0.1926(8) 0.5803(8) 0.0624(6) 0.309(7) Uani 1 1 d . . . . .
H24A H 0.126517 0.538336 0.047202 0.463 Uiso 1 1 calc GR . . . .
H24B H 0.164568 0.633314 0.017305 0.463 Uiso 1 1 calc GR . . . .
H24C H 0.222005 0.596186 0.141314 0.463 Uiso 1 1 calc GR . . . .


_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 O2 1.436(2) . ?
S1 O1 1.439(2) . ?
S1 C17 1.766(2) . ?
S1 C1 1.770(3) . ?
C15 C14 1.422(3) . ?
C15 C16 1.420(3) . ?
C15 C4 1.423(3) . ?
C14 C1 1.409(3) . ?
C14 C13 1.436(3) . ?
C19 C18 1.377(3) . ?
C19 C20 1.392(3) . ?
C18 C17 1.383(3) . ?
C17 C22 1.378(4) . ?
C16 C11 1.412(4) . ?
C16 C7 1.421(4) . ?
C20 C21 1.390(3) . ?
C20 C23 1.532(4) . ?
C1 C2 1.389(4) . ?
C4 C3 1.381(4) . ?
C4 C5 1.435(4) . ?
C13 C12 1.343(4) . ?
C21 C22 1.385(4) . ?
C11 C12 1.424(4) . ?
C11 C10 1.394(4) . ?
C2 C3 1.378(4) . ?
C7 C6 1.416(5) . ?
C7 C8 1.394(5) . ?
C5 C6 1.339(5) . ?
C23 C25 1.521(6) . ?
C23 C26 1.450(5) . ?
C23 C24 1.442(7) . ?
C10 C9 1.367(6) . ?
C8 C9 1.363(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
O2 S1 O1 118.61(15) . . ?
O2 S1 C17 108.28(13) . . ?
O2 S1 C1 109.21(12) . . ?
O1 S1 C17 106.77(12) . . ?
O1 S1 C1 106.93(14) . . ?
C17 S1 C1 106.40(11) . . ?
C14 C15 C4 120.3(2) . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 C4 119.4(2) . . ?
C15 C14 C13 117.8(2) . . ?
C1 C14 C15 117.7(2) . . ?
C1 C14 C13 124.5(2) . . ?
C18 C19 C20 121.7(2) . . ?
C19 C18 C17 119.7(2) . . ?
C18 C17 S1 119.34(19) . . ?
C22 C17 S1 120.38(19) . . ?
C22 C17 C18 120.1(2) . . ?
C15 C16 C7 120.3(2) . . ?
C11 C16 C15 120.2(2) . . ?
C11 C16 C7 119.5(3) . . ?
C19 C20 C23 120.5(2) . . ?
C21 C20 C19 117.4(2) . . ?
C21 C20 C23 122.1(2) . . ?
C14 C1 S1 122.16(19) . . ?
C2 C1 S1 116.6(2) . . ?
C2 C1 C14 121.3(2) . . ?
C15 C4 C5 118.4(3) . . ?
C3 C4 C15 119.3(2) . . ?
C3 C4 C5 122.3(3) . . ?
C12 C13 C14 121.2(2) . . ?
C22 C21 C20 121.5(2) . . ?
C16 C11 C12 118.1(2) . . ?
C10 C11 C16 119.2(3) . . ?
C10 C11 C12 122.7(3) . . ?
C17 C22 C21 119.6(2) . . ?
C3 C2 C1 120.3(2) . . ?
C2 C3 C4 121.2(2) . . ?
C6 C7 C16 118.5(3) . . ?
C8 C7 C16 118.3(3) . . ?
C8 C7 C6 123.1(3) . . ?
C13 C12 C11 122.3(2) . . ?
C6 C5 C4 121.5(3) . . ?
C25 C23 C20 108.4(3) . . ?
C26 C23 C20 113.2(3) . . ?
C26 C23 C25 105.1(5) . . ?
C24 C23 C20 109.3(3) . . ?
C24 C23 C25 105.0(6) . . ?
C24 C23 C26 115.3(6) . . ?
C9 C10 C11 120.7(4) . . ?
C5 C6 C7 121.8(3) . . ?
C9 C8 C7 121.4(3) . . ?
C8 C9 C10 120.8(3) . . ?

_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-SOO-A
_database_code_depnum_ccdc_archive 'CCDC 2345271'
loop_
_audit_author_name
_audit_author_address
"Zhou'an Xia"
;Jilin university
China
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-08-18
_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        1-((4-(tert-butyl)phenyl)sulfonyl)pyrene
_chemical_formula_moiety         'C26 H22 O2 S'
_chemical_formula_sum            'C26 H22 O2 S'
_chemical_formula_weight         398.49
_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'
O O 0.0106 0.0060 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.638(4)
_cell_length_b                   8.2711(16)
_cell_length_c                   17.359(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.915(7)
_cell_angle_gamma                90
_cell_volume                     2019.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.180
_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            Colorless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Piece
_exptl_crystal_F_000             840
_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  0.0491
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            76717
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         2.609
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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                3479
_reflns_number_total             4642
_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         0.340
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4642
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.065
_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)+(0.0697P)²+0.9591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1605
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C13(H13), C6(H6), C19(H19), C14(H14), C18(H18), C11(H11),
 C10(H10), C21(H21), C8(H8), C22(H22), C7(H7)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_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 0.90628(4) 0.53053(8) 0.65917(4) 0.0640(2) Uani 1 1 d . . . . .
O1 O 0.91960(13) 0.6877(2) 0.63059(13) 0.0798(5) Uani 1 1 d . . . . .
O2 O 0.97853(13) 0.4690(3) 0.73844(12) 0.0889(6) Uani 1 1 d . . . . .
C16 C 0.54564(14) 0.6701(2) 0.56414(11) 0.0426(4) Uani 1 1 d . . . . .
C15 C 0.63108(14) 0.5933(2) 0.62141(11) 0.0424(4) Uani 1 1 d . . . . .
C2 C 0.71400(14) 0.6009(2) 0.60686(11) 0.0435(4) Uani 1 1 d . . . . .
C5 C 0.54080(15) 0.7537(2) 0.49113(12) 0.0472(4) Uani 1 1 d . . . . .
C20 C 0.85428(13) 0.1636(2) 0.44669(13) 0.0473(4) Uani 1 1 d . . . . .
C9 C 0.46286(16) 0.6636(2) 0.57906(13) 0.0515(5) Uani 1 1 d . . . . .
C12 C 0.63293(16) 0.5089(2) 0.69357(12) 0.0492(5) Uani 1 1 d . . . . .
C1 C 0.79739(15) 0.5262(2) 0.66740(13) 0.0507(5) Uani 1 1 d . . . . .
C23 C 0.82754(15) 0.0433(3) 0.37306(14) 0.0525(5) Uani 1 1 d . . . . .
C17 C 0.88985(14) 0.3899(3) 0.57752(14) 0.0531(5) Uani 1 1 d . . . . .
C3 C 0.70620(16) 0.6859(3) 0.53164(13) 0.0521(5) Uani 1 1 d . . . . .
H3 H 0.758915 0.691760 0.520183 0.063 Uiso 1 1 calc R . . . .
C4 C 0.62445(16) 0.7570(3) 0.47750(13) 0.0545(5) Uani 1 1 d . . . . .
H4 H 0.622414 0.810202 0.429525 0.065 Uiso 1 1 calc R . . . .
C13 C 0.71685(19) 0.4345(3) 0.74999(14) 0.0601(6) Uani 1 1 d . . . . .
H13 H 0.718233 0.378254 0.796907 0.072 Uiso 1 1 calc R . . . .
C6 C 0.45595(17) 0.8284(3) 0.43552(14) 0.0593(5) Uani 1 1 d . . . . .
H6 H 0.452883 0.883144 0.387594 0.071 Uiso 1 1 calc R . . . .
C19 C 0.86204(16) 0.1173(3) 0.52651(14) 0.0567(5) Uani 1 1 d . . . . .
H19 H 0.855224 0.008633 0.536517 0.068 Uiso 1 1 calc R . . . .
C14 C 0.79771(18) 0.4428(3) 0.73758(14) 0.0602(6) Uani 1 1 d . . . . .
H14 H 0.853096 0.392477 0.776173 0.072 Uiso 1 1 calc R . . . .
C18 C 0.87955(17) 0.2276(3) 0.59132(14) 0.0604(6) Uani 1 1 d . . . . .
H18 H 0.884417 0.193183 0.644082 0.073 Uiso 1 1 calc R . . . .
C11 C 0.5478(2) 0.5023(3) 0.70589(15) 0.0620(6) Uani 1 1 d . . . . .
H11 H 0.548124 0.445148 0.752176 0.074 Uiso 1 1 calc R . . . .
C10 C 0.46818(18) 0.5768(3) 0.65202(15) 0.0620(6) Uani 1 1 d . . . . .
H10 H 0.414717 0.571864 0.662407 0.074 Uiso 1 1 calc R . . . .
C21 C 0.86772(18) 0.3262(3) 0.43557(16) 0.0641(6) Uani 1 1 d . . . . .
H21 H 0.865153 0.360551 0.383584 0.077 Uiso 1 1 calc R . . . .
C8 C 0.38021(17) 0.7407(3) 0.52185(15) 0.0630(6) Uani 1 1 d . . . . .
H8 H 0.326274 0.737589 0.531569 0.076 Uiso 1 1 calc R . . . .
C22 C 0.88481(19) 0.4385(3) 0.49954(17) 0.0668(6) Uani 1 1 d . . . . .
H22 H 0.892920 0.546934 0.490094 0.080 Uiso 1 1 calc R . . . .
C7 C 0.37684(18) 0.8216(3) 0.45106(16) 0.0657(6) Uani 1 1 d . . . . .
H7 H 0.320836 0.871864 0.413607 0.079 Uiso 1 1 calc R . . . .
C24 C 0.8518(3) -0.1304(3) 0.4056(2) 0.0945(10) Uani 1 1 d . . . . .
H24A H 0.917811 -0.137025 0.445165 0.142 Uiso 1 1 calc GR . . . .
H24B H 0.839076 -0.201484 0.358112 0.142 Uiso 1 1 calc GR . . . .
H24C H 0.813602 -0.161685 0.433930 0.142 Uiso 1 1 calc GR . . . .
C25 C 0.7199(2) 0.0550(5) 0.3189(2) 0.1045(12) Uani 1 1 d . . . . .
H25A H 0.687961 0.025675 0.353150 0.157 Uiso 1 1 calc GR . . . .
H25B H 0.700922 -0.017082 0.270902 0.157 Uiso 1 1 calc GR . . . .
H25C H 0.703288 0.163868 0.298638 0.157 Uiso 1 1 calc GR . . . .
C26 C 0.8780(3) 0.0798(4) 0.3176(2) 0.1013(11) Uani 1 1 d . . . . .
H26A H 0.856350 0.181818 0.289305 0.152 Uiso 1 1 calc GR . . . .
H26B H 0.864301 -0.003857 0.275482 0.152 Uiso 1 1 calc GR . . . .
H26C H 0.945373 0.084660 0.352804 0.152 Uiso 1 1 calc GR . . . .


_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 O1 1.439(2) . ?
S1 O2 1.439(2) . ?
S1 C1 1.770(2) . ?
S1 C17 1.764(2) . ?
C16 C15 1.420(3) . ?
C16 C5 1.416(3) . ?
C16 C9 1.428(3) . ?
C15 C2 1.427(3) . ?
C15 C12 1.423(3) . ?
C2 C1 1.410(3) . ?
C2 C3 1.440(3) . ?
C5 C4 1.428(3) . ?
C5 C6 1.398(3) . ?
C20 C23 1.527(3) . ?
C20 C19 1.391(3) . ?
C20 C21 1.388(3) . ?
C9 C10 1.426(3) . ?
C9 C8 1.394(3) . ?
C12 C13 1.392(3) . ?
C12 C11 1.439(3) . ?
C1 C14 1.398(3) . ?
C23 C24 1.529(4) . ?
C23 C25 1.531(4) . ?
C23 C26 1.520(3) . ?
C17 C18 1.385(3) . ?
C17 C22 1.381(3) . ?
C3 C4 1.347(3) . ?
C13 C14 1.374(3) . ?
C6 C7 1.378(3) . ?
C19 C18 1.380(3) . ?
C11 C10 1.336(4) . ?
C21 C22 1.381(3) . ?
C8 C7 1.380(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
O1 S1 O2 118.56(12) . . ?
O1 S1 C1 109.60(11) . . ?
O1 S1 C17 108.12(12) . . ?
O2 S1 C1 107.26(12) . . ?
O2 S1 C17 108.23(12) . . ?
C17 S1 C1 104.12(10) . . ?
C15 C16 C9 120.41(17) . . ?
C5 C16 C15 120.72(18) . . ?
C5 C16 C9 118.87(18) . . ?
C16 C15 C2 120.42(16) . . ?
C16 C15 C12 119.12(18) . . ?
C12 C15 C2 120.46(18) . . ?
C15 C2 C3 117.29(18) . . ?
C1 C2 C15 117.70(17) . . ?
C1 C2 C3 125.01(19) . . ?
C16 C5 C4 117.60(18) . . ?
C6 C5 C16 119.8(2) . . ?
C6 C5 C4 122.60(19) . . ?
C19 C20 C23 121.82(18) . . ?
C21 C20 C23 121.19(19) . . ?
C21 C20 C19 116.9(2) . . ?
C10 C9 C16 118.3(2) . . ?
C8 C9 C16 119.0(2) . . ?
C8 C9 C10 122.6(2) . . ?
C15 C12 C11 119.0(2) . . ?
C13 C12 C15 119.1(2) . . ?
C13 C12 C11 121.86(19) . . ?
C2 C1 S1 122.67(16) . . ?
C14 C1 S1 116.29(17) . . ?
C14 C1 C2 121.0(2) . . ?
C20 C23 C24 111.71(19) . . ?
C20 C23 C25 107.35(19) . . ?
C24 C23 C25 108.4(3) . . ?
C26 C23 C20 111.9(2) . . ?
C26 C23 C24 107.9(2) . . ?
C26 C23 C25 109.5(3) . . ?
C18 C17 S1 119.16(18) . . ?
C22 C17 S1 121.42(18) . . ?
C22 C17 C18 119.4(2) . . ?
C4 C3 C2 121.62(19) . . ?
C3 C4 C5 122.34(18) . . ?
C14 C13 C12 121.14(19) . . ?
C7 C6 C5 120.6(2) . . ?
C18 C19 C20 122.0(2) . . ?
C13 C14 C1 120.5(2) . . ?
C19 C18 C17 119.8(2) . . ?
C10 C11 C12 121.2(2) . . ?
C11 C10 C9 121.9(2) . . ?
C22 C21 C20 121.9(2) . . ?
C7 C8 C9 121.3(2) . . ?
C17 C22 C21 120.0(2) . . ?
C6 C7 C8 120.4(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
