# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_srp_22_g_rt
_database_code_depnum_ccdc_archive 'CCDC 2246681'
loop_
_audit_author_name
_audit_author_address
'Dr. Angshuman Roy Choudhury'
;Indian Institute of Science Education and Research (IISER) Mohali
India
;
_audit_update_record             
;
2023-03-06 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_audit_creation_date             2019-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H14 O S'
_chemical_formula_sum            'C22 H14 O S'
_chemical_formula_weight         326.39
_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                   14.9740(5)
_cell_length_b                   21.4386(6)
_cell_length_c                   15.6550(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.492(4)
_cell_angle_gamma                90
_cell_volume                     4707.6(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    6726
_cell_measurement_temperature    298.0(2)
_cell_measurement_theta_max      30.2220
_cell_measurement_theta_min      2.8970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53517
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.795
_diffrn_reflns_theta_min         2.497
_diffrn_ambient_temperature      298.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00   0.00  624
  2  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00-180.00  624
  3  ω    -69.00  12.00   0.30   10.00    --   29.89  54.00 -90.00  270
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0377043000
_diffrn_orient_matrix_UB_12      -0.0091399000
_diffrn_orient_matrix_UB_13      -0.0401033000
_diffrn_orient_matrix_UB_21      0.0320376000
_diffrn_orient_matrix_UB_22      -0.0190362000
_diffrn_orient_matrix_UB_23      -0.0126308000
_diffrn_orient_matrix_UB_31      -0.0104128000
_diffrn_orient_matrix_UB_32      -0.0254523000
_diffrn_orient_matrix_UB_33      0.0239808000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8041
_reflns_number_total             16207
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_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         0.481
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         16207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.010
_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)+(0.0810P)²+0.6138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1953
_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:
 C26(H26), C27(H27), C57(H57), C35(H35), C34(H34), C9(H9), C22(H22), C8(H8),
 C14(H14), C4(H4), C36(H36), C58(H58), C13(H13), C33(H33), C49(H49), C48(H48),
 C21(H21), C5(H5), C56(H56), C44(H44), C17(H17), C19(H19), C43(H43), C55(H55),
 C39(H39), C41(H41), C61(H61), C18(H18), C66(H66), C40(H40), C65(H65), C63(H63),
  C62(H62)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C23(H23A,H23B,H23C), C45(H45A,H45B,H45C)
;
_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
S2 S 0.58128(3) 0.61248(2) 1.09632(3) 0.04854(14) Uani 1 1 d . . . . .
S3 S 0.73121(4) 0.45828(3) 1.11674(3) 0.05231(14) Uani 1 1 d . . . . .
S1 S 0.44225(4) 0.76873(3) 1.08115(3) 0.05700(15) Uani 1 1 d . . . . .
O2 O 0.58594(13) 0.62898(11) 1.28897(11) 0.0888(6) Uani 1 1 d . . . . .
C53 C 0.73347(13) 0.46126(9) 0.78680(12) 0.0451(4) Uani 1 1 d . . . . .
C11 C 0.45415(12) 0.76274(8) 0.75593(12) 0.0397(4) Uani 1 1 d . . . . .
C31 C 0.59869(12) 0.61298(8) 0.77317(12) 0.0407(4) Uani 1 1 d . . . . .
C10 C 0.39992(13) 0.70697(8) 0.73499(12) 0.0435(4) Uani 1 1 d . . . . .
O3 O 0.74696(14) 0.46165(10) 1.31240(12) 0.0906(6) Uani 1 1 d . . . . .
C30 C 0.63373(12) 0.63387(8) 0.86522(11) 0.0404(4) Uani 1 1 d . . . . .
C16 C 0.47369(12) 0.79532(8) 0.68471(12) 0.0418(4) Uani 1 1 d . . . . .
C52 C 0.77098(12) 0.48340(8) 0.87845(12) 0.0432(4) Uani 1 1 d . . . . .
C29 C 0.61065(13) 0.59902(9) 0.93161(12) 0.0428(4) Uani 1 1 d . . . . .
C60 C 0.75891(14) 0.49181(10) 0.71718(12) 0.0496(5) Uani 1 1 d . . . . .
C12 C 0.48900(12) 0.78651(8) 0.84686(12) 0.0428(4) Uani 1 1 d . . . . .
C32 C 0.53938(13) 0.55971(9) 0.74789(13) 0.0472(4) Uani 1 1 d . . . . .
C28 C 0.65185(13) 0.61412(8) 1.02944(12) 0.0426(4) Uani 1 1 d . . . . .
C25 C 0.67713(14) 0.62717(9) 1.19412(12) 0.0459(4) Uani 1 1 d . . . . .
C7 C 0.47003(13) 0.75225(9) 0.91629(12) 0.0452(4) Uani 1 1 d . . . . .
C51 C 0.75024(13) 0.44953(9) 0.94683(13) 0.0466(4) Uani 1 1 d . . . . .
C38 C 0.62393(13) 0.64575(9) 0.70532(12) 0.0451(4) Uani 1 1 d . . . . .
O1 O 0.44901(15) 0.77906(11) 1.27367(13) 0.0970(6) Uani 1 1 d . . . . .
C26 C 0.75973(14) 0.63280(9) 1.17506(13) 0.0496(4) Uani 1 1 d . . . . .
H26 H 0.819151 0.640269 1.219245 0.060 Uiso 1 1 calc R . . . .
C27 C 0.74488(13) 0.62607(9) 1.08189(13) 0.0476(4) Uani 1 1 d . . . . .
H27 H 0.793498 0.629407 1.058037 0.057 Uiso 1 1 calc R . . . .
C57 C 0.82674(13) 0.53942(9) 0.89552(12) 0.0451(4) Uani 1 1 d . . . . .
H57 H 0.848949 0.555886 0.954190 0.054 Uiso 1 1 calc R . . . .
C15 C 0.52571(14) 0.85189(9) 0.70326(13) 0.0476(4) Uani 1 1 d . . . . .
C59 C 0.81722(14) 0.54559(10) 0.73807(13) 0.0497(5) Uani 1 1 d . . . . .
C50 C 0.79573(14) 0.46413(9) 1.04488(13) 0.0465(4) Uani 1 1 d . . . . .
C20 C 0.43992(13) 0.77130(9) 0.59403(12) 0.0454(4) Uani 1 1 d . . . . .
C35 C 0.68998(14) 0.69000(9) 0.88568(13) 0.0467(4) Uani 1 1 d . . . . .
H35 H 0.711800 0.705141 0.945112 0.056 Uiso 1 1 calc R . . . .
C37 C 0.68107(14) 0.69994(10) 0.72847(13) 0.0487(4) Uani 1 1 d . . . . .
C6 C 0.51107(14) 0.77074(9) 1.01314(12) 0.0473(4) Uani 1 1 d . . . . .
C34 C 0.55035(14) 0.54767(9) 0.90425(13) 0.0503(5) Uani 1 1 d . . . . .
H34 H 0.533769 0.525607 0.947653 0.060 Uiso 1 1 calc R . . . .
C9 C 0.38124(13) 0.67568(9) 0.80510(13) 0.0493(4) Uani 1 1 d . . . . .
H9 H 0.345149 0.639289 0.792255 0.059 Uiso 1 1 calc R . . . .
C22 C 0.36644(14) 0.68425(9) 0.64295(13) 0.0505(5) Uani 1 1 d . . . . .
H22 H 0.330908 0.647648 0.629117 0.061 Uiso 1 1 calc R . . . .
C54 C 0.67269(14) 0.40847(10) 0.76408(14) 0.0548(5) Uani 1 1 d . . . . .
C3 C 0.53859(15) 0.78592(10) 1.17799(13) 0.0528(5) Uani 1 1 d . . . . .
C8 C 0.41572(14) 0.69812(9) 0.89322(13) 0.0488(4) Uani 1 1 d . . . . .
H8 H 0.402201 0.676354 0.938635 0.059 Uiso 1 1 calc R . . . .
C14 C 0.55643(15) 0.87551(9) 0.79476(14) 0.0541(5) Uani 1 1 d . . . . .
H14 H 0.589187 0.913197 0.807702 0.065 Uiso 1 1 calc R . . . .
C42 C 0.59146(14) 0.62327(10) 0.61332(12) 0.0524(5) Uani 1 1 d . . . . .
C4 C 0.61925(15) 0.79328(10) 1.15684(13) 0.0561(5) Uani 1 1 d . . . . .
H4 H 0.678477 0.802877 1.199907 0.067 Uiso 1 1 calc R . . . .
C36 C 0.71180(15) 0.72116(9) 0.82084(14) 0.0516(5) Uani 1 1 d . . . . .
H36 H 0.747841 0.757466 0.836616 0.062 Uiso 1 1 calc R . . . .
C58 C 0.84797(14) 0.56898(10) 0.82883(13) 0.0499(4) Uani 1 1 d . . . . .
H58 H 0.883586 0.605546 0.842591 0.060 Uiso 1 1 calc R . . . .
C47 C 0.83002(15) 0.47241(10) 1.21162(13) 0.0525(5) Uani 1 1 d . . . . .
C13 C 0.53931(14) 0.84481(9) 0.86245(13) 0.0517(5) Uani 1 1 d . . . . .
H13 H 0.560619 0.861805 0.920804 0.062 Uiso 1 1 calc R . . . .
C33 C 0.51444(14) 0.52862(10) 0.81403(14) 0.0536(5) Uani 1 1 d . . . . .
H33 H 0.473230 0.494690 0.797615 0.064 Uiso 1 1 calc R . . . .
C49 C 0.88935(14) 0.47833(10) 1.09364(14) 0.0526(5) Uani 1 1 d . . . . .
H49 H 0.935157 0.484462 1.066864 0.063 Uiso 1 1 calc R . . . .
C48 C 0.90878(15) 0.48264(10) 1.18795(14) 0.0560(5) Uani 1 1 d . . . . .
H48 H 0.968869 0.491514 1.230042 0.067 Uiso 1 1 calc R . . . .
C21 C 0.38550(15) 0.71492(10) 0.57624(14) 0.0534(5) Uani 1 1 d . . . . .
H21 H 0.362741 0.699060 0.517221 0.064 Uiso 1 1 calc R . . . .
C5 C 0.60391(15) 0.78494(10) 1.06398(13) 0.0557(5) Uani 1 1 d . . . . .
H5 H 0.651831 0.788663 1.039287 0.067 Uiso 1 1 calc R . . . .
C56 C 0.68935(15) 0.39796(10) 0.92197(15) 0.0577(5) Uani 1 1 d . . . . .
H56 H 0.675118 0.376087 0.966900 0.069 Uiso 1 1 calc R . . . .
C44 C 0.50847(15) 0.53844(10) 0.65451(14) 0.0562(5) Uani 1 1 d . . . . .
H44 H 0.469846 0.503305 0.637590 0.067 Uiso 1 1 calc R . . . .
C17 C 0.54424(15) 0.88256(11) 0.63240(15) 0.0583(5) Uani 1 1 d . . . . .
H17 H 0.577989 0.919900 0.644225 0.070 Uiso 1 1 calc R . . . .
C19 C 0.46135(15) 0.80380(11) 0.52613(13) 0.0559(5) Uani 1 1 d . . . . .
H19 H 0.440210 0.788345 0.466868 0.067 Uiso 1 1 calc R . . . .
C43 C 0.53443(15) 0.56839(11) 0.59185(14) 0.0605(6) Uani 1 1 d . . . . .
H43 H 0.514634 0.552907 0.532641 0.073 Uiso 1 1 calc R . . . .
C64 C 0.72599(16) 0.46757(11) 0.62661(13) 0.0606(6) Uani 1 1 d . . . . .
C24 C 0.66450(16) 0.63285(10) 1.28205(14) 0.0547(5) Uani 1 1 d . . . . .
C55 C 0.64981(16) 0.37871(10) 0.83227(16) 0.0628(6) Uani 1 1 d . . . . .
H55 H 0.607356 0.345391 0.817505 0.075 Uiso 1 1 calc R . . . .
C39 C 0.70562(17) 0.73091(11) 0.66123(15) 0.0626(6) Uani 1 1 d . . . . .
H39 H 0.743330 0.766553 0.676086 0.075 Uiso 1 1 calc R . . . .
C41 C 0.61826(17) 0.65659(13) 0.54872(15) 0.0666(6) Uani 1 1 d . . . . .
H41 H 0.597680 0.642935 0.488539 0.080 Uiso 1 1 calc R . . . .
C2 C 0.52676(18) 0.78881(10) 1.26698(14) 0.0607(6) Uani 1 1 d . . . . .
C61 C 0.84270(17) 0.57376(12) 0.66911(14) 0.0657(6) Uani 1 1 d . . . . .
H61 H 0.880799 0.609259 0.682337 0.079 Uiso 1 1 calc R . . . .
C18 C 0.51343(16) 0.85848(11) 0.54570(15) 0.0605(6) Uani 1 1 d . . . . .
H18 H 0.527709 0.879100 0.499810 0.073 Uiso 1 1 calc R . . . .
C66 C 0.63938(17) 0.38613(11) 0.67095(16) 0.0687(6) Uani 1 1 d . . . . .
H66 H 0.599011 0.351756 0.655145 0.082 Uiso 1 1 calc R . . . .
C46 C 0.82311(18) 0.47097(11) 1.30246(15) 0.0641(6) Uani 1 1 d . . . . .
C40 C 0.67409(19) 0.70875(13) 0.57295(16) 0.0712(7) Uani 1 1 d . . . . .
H40 H 0.691152 0.729714 0.528950 0.085 Uiso 1 1 calc R . . . .
C65 C 0.66578(18) 0.41414(12) 0.60742(16) 0.0741(7) Uani 1 1 d . . . . .
H65 H 0.644047 0.398162 0.548455 0.089 Uiso 1 1 calc R . . . .
C1 C 0.61279(19) 0.80385(12) 1.34914(15) 0.0726(7) Uani 1 1 d . . . . .
H1A H 0.598033 0.797485 1.403439 0.109 Uiso 1 1 calc GR . . . .
H1B H 0.630690 0.846566 1.346154 0.109 Uiso 1 1 calc GR . . . .
H1C H 0.664619 0.777092 1.350312 0.109 Uiso 1 1 calc GR . . . .
C63 C 0.7550(2) 0.49760(14) 0.56060(15) 0.0768(8) Uani 1 1 d . . . . .
H63 H 0.735147 0.481899 0.501509 0.092 Uiso 1 1 calc R . . . .
C23 C 0.75193(18) 0.64482(14) 1.36412(15) 0.0784(7) Uani 1 1 d . . . . .
H23A H 0.734900 0.645697 1.417804 0.118 Uiso 1 1 calc GR . . . .
H23B H 0.779220 0.684211 1.357351 0.118 Uiso 1 1 calc GR . . . .
H23C H 0.797582 0.612223 1.369711 0.118 Uiso 1 1 calc GR . . . .
C62 C 0.8122(2) 0.54962(15) 0.58187(16) 0.0786(8) Uani 1 1 d . . . . .
H62 H 0.830361 0.568713 0.537183 0.094 Uiso 1 1 calc R . . . .
C45 C 0.9127(2) 0.48060(16) 1.38316(17) 0.0941(9) Uani 1 1 d . . . . .
H45A H 0.897779 0.480202 1.438031 0.141 Uiso 1 1 calc GR . . . .
H45B H 0.940503 0.520033 1.377591 0.141 Uiso 1 1 calc GR . . . .
H45C H 0.956989 0.447730 1.385497 0.141 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
S2 C28 1.7288(18) . ?
S2 C25 1.7219(19) . ?
S3 C50 1.7249(19) . ?
S3 C47 1.717(2) . ?
S1 C6 1.7220(19) . ?
S1 C3 1.727(2) . ?
O2 C24 1.221(3) . ?
C53 C52 1.427(2) . ?
C53 C60 1.433(3) . ?
C53 C54 1.417(3) . ?
C11 C10 1.418(3) . ?
C11 C16 1.430(2) . ?
C11 C12 1.428(2) . ?
C31 C30 1.422(2) . ?
C31 C32 1.415(3) . ?
C31 C38 1.430(2) . ?
C10 C9 1.396(3) . ?
C10 C22 1.435(3) . ?
O3 C46 1.220(3) . ?
C30 C29 1.418(2) . ?
C30 C35 1.439(3) . ?
C16 C15 1.415(3) . ?
C16 C20 1.426(2) . ?
C52 C51 1.415(3) . ?
C52 C57 1.433(3) . ?
C29 C28 1.473(2) . ?
C29 C34 1.393(3) . ?
C60 C59 1.414(3) . ?
C60 C64 1.426(3) . ?
C12 C7 1.420(2) . ?
C12 C13 1.436(3) . ?
C32 C33 1.388(3) . ?
C32 C44 1.444(3) . ?
C28 C27 1.371(3) . ?
C25 C26 1.375(3) . ?
C25 C24 1.459(3) . ?
C7 C6 1.477(3) . ?
C7 C8 1.390(3) . ?
C51 C50 1.479(3) . ?
C51 C56 1.399(3) . ?
C38 C37 1.413(3) . ?
C38 C42 1.433(3) . ?
O1 C2 1.223(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.404(3) . ?
C27 H27 0.9300 . ?
C57 H57 0.9300 . ?
C57 C58 1.351(3) . ?
C15 C14 1.435(3) . ?
C15 C17 1.398(3) . ?
C59 C58 1.423(3) . ?
C59 C61 1.402(3) . ?
C50 C49 1.375(3) . ?
C20 C21 1.430(3) . ?
C20 C19 1.399(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.347(3) . ?
C37 C36 1.430(3) . ?
C37 C39 1.398(3) . ?
C6 C5 1.373(3) . ?
C34 H34 0.9300 . ?
C34 C33 1.385(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.379(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.347(3) . ?
C54 C55 1.386(3) . ?
C54 C66 1.447(3) . ?
C3 C4 1.369(3) . ?
C3 C2 1.466(3) . ?
C8 H8 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.346(3) . ?
C42 C43 1.423(3) . ?
C42 C41 1.407(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.401(3) . ?
C36 H36 0.9300 . ?
C58 H58 0.9300 . ?
C47 C48 1.372(3) . ?
C47 C46 1.462(3) . ?
C13 H13 0.9300 . ?
C33 H33 0.9300 . ?
C49 H49 0.9300 . ?
C49 C48 1.404(3) . ?
C48 H48 0.9300 . ?
C21 H21 0.9300 . ?
C5 H5 0.9300 . ?
C56 H56 0.9300 . ?
C56 C55 1.382(3) . ?
C44 H44 0.9300 . ?
C44 C43 1.339(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.372(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.382(3) . ?
C43 H43 0.9300 . ?
C64 C65 1.423(3) . ?
C64 C63 1.409(3) . ?
C24 C23 1.501(3) . ?
C55 H55 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.379(3) . ?
C41 H41 0.9300 . ?
C41 C40 1.368(4) . ?
C2 C1 1.503(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.380(3) . ?
C18 H18 0.9300 . ?
C66 H66 0.9300 . ?
C66 C65 1.335(4) . ?
C46 C45 1.500(3) . ?
C40 H40 0.9300 . ?
C65 H65 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C63 H63 0.9300 . ?
C63 C62 1.374(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C62 H62 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?

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
C25 S2 C28 92.22(9) . . ?
C47 S3 C50 92.39(9) . . ?
C6 S1 C3 92.33(10) . . ?
C52 C53 C60 119.81(18) . . ?
C54 C53 C52 120.68(18) . . ?
C54 C53 C60 119.50(17) . . ?
C10 C11 C16 119.25(16) . . ?
C10 C11 C12 120.75(16) . . ?
C12 C11 C16 120.00(16) . . ?
C30 C31 C38 119.87(17) . . ?
C32 C31 C30 120.67(16) . . ?
C32 C31 C38 119.46(16) . . ?
C11 C10 C22 119.27(17) . . ?
C9 C10 C11 118.68(17) . . ?
C9 C10 C22 122.05(18) . . ?
C31 C30 C35 117.93(16) . . ?
C29 C30 C31 118.60(16) . . ?
C29 C30 C35 123.47(16) . . ?
C15 C16 C11 120.44(16) . . ?
C15 C16 C20 119.44(17) . . ?
C20 C16 C11 120.11(17) . . ?
C53 C52 C57 117.70(17) . . ?
C51 C52 C53 118.47(17) . . ?
C51 C52 C57 123.83(16) . . ?
C30 C29 C28 121.70(16) . . ?
C34 C29 C30 119.30(16) . . ?
C34 C29 C28 118.95(16) . . ?
C59 C60 C53 120.27(17) . . ?
C59 C60 C64 119.84(19) . . ?
C64 C60 C53 119.9(2) . . ?
C11 C12 C13 117.85(16) . . ?
C7 C12 C11 118.51(16) . . ?
C7 C12 C13 123.62(17) . . ?
C31 C32 C44 119.02(18) . . ?
C33 C32 C31 119.03(17) . . ?
C33 C32 C44 121.93(19) . . ?
C29 C28 S2 120.19(14) . . ?
C27 C28 S2 110.45(13) . . ?
C27 C28 C29 129.18(16) . . ?
C26 C25 S2 110.87(14) . . ?
C26 C25 C24 128.38(18) . . ?
C24 C25 S2 120.75(15) . . ?
C12 C7 C6 121.60(17) . . ?
C8 C7 C12 119.23(17) . . ?
C8 C7 C6 119.08(16) . . ?
C52 C51 C50 122.23(17) . . ?
C56 C51 C52 119.30(18) . . ?
C56 C51 C50 118.34(17) . . ?
C31 C38 C42 119.76(18) . . ?
C37 C38 C31 120.48(17) . . ?
C37 C38 C42 119.76(18) . . ?
C25 C26 H26 123.6 . . ?
C25 C26 C27 112.89(18) . . ?
C27 C26 H26 123.6 . . ?
C28 C27 C26 113.56(17) . . ?
C28 C27 H27 123.2 . . ?
C26 C27 H27 123.2 . . ?
C52 C57 H57 119.1 . . ?
C58 C57 C52 121.89(17) . . ?
C58 C57 H57 119.1 . . ?
C16 C15 C14 117.93(17) . . ?
C17 C15 C16 119.20(19) . . ?
C17 C15 C14 122.87(19) . . ?
C60 C59 C58 118.44(17) . . ?
C61 C59 C60 119.07(19) . . ?
C61 C59 C58 122.5(2) . . ?
C51 C50 S3 120.13(14) . . ?
C49 C50 S3 110.42(15) . . ?
C49 C50 C51 129.25(17) . . ?
C16 C20 C21 118.59(17) . . ?
C19 C20 C16 118.74(19) . . ?
C19 C20 C21 122.66(18) . . ?
C30 C35 H35 119.2 . . ?
C36 C35 C30 121.61(18) . . ?
C36 C35 H35 119.2 . . ?
C38 C37 C36 118.20(17) . . ?
C39 C37 C38 119.51(19) . . ?
C39 C37 C36 122.3(2) . . ?
C7 C6 S1 120.27(14) . . ?
C5 C6 S1 110.55(14) . . ?
C5 C6 C7 128.88(18) . . ?
C29 C34 H34 119.2 . . ?
C33 C34 C29 121.66(18) . . ?
C33 C34 H34 119.2 . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.72(18) . . ?
C8 C9 H9 119.6 . . ?
C10 C22 H22 119.4 . . ?
C21 C22 C10 121.23(19) . . ?
C21 C22 H22 119.4 . . ?
C53 C54 C66 118.8(2) . . ?
C55 C54 C53 118.99(19) . . ?
C55 C54 C66 122.2(2) . . ?
C4 C3 S1 110.41(15) . . ?
C4 C3 C2 129.5(2) . . ?
C2 C3 S1 120.10(17) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.08(17) . . ?
C9 C8 H8 119.0 . . ?
C15 C14 H14 119.0 . . ?
C13 C14 C15 122.04(18) . . ?
C13 C14 H14 119.0 . . ?
C43 C42 C38 118.68(18) . . ?
C41 C42 C38 118.0(2) . . ?
C41 C42 C43 123.3(2) . . ?
C3 C4 H4 123.3 . . ?
C3 C4 C5 113.47(19) . . ?
C5 C4 H4 123.3 . . ?
C35 C36 C37 121.82(19) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C57 C58 C59 121.67(19) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
C48 C47 S3 110.88(15) . . ?
C48 C47 C46 128.8(2) . . ?
C46 C47 S3 120.32(16) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.67(18) . . ?
C14 C13 H13 119.2 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.62(18) . . ?
C34 C33 H33 119.7 . . ?
C50 C49 H49 123.4 . . ?
C50 C49 C48 113.20(18) . . ?
C48 C49 H49 123.4 . . ?
C47 C48 C49 113.09(19) . . ?
C47 C48 H48 123.5 . . ?
C49 C48 H48 123.5 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.53(18) . . ?
C22 C21 H21 119.2 . . ?
C6 C5 C4 113.24(18) . . ?
C6 C5 H5 123.4 . . ?
C4 C5 H5 123.4 . . ?
C51 C56 H56 119.2 . . ?
C55 C56 C51 121.6(2) . . ?
C55 C56 H56 119.2 . . ?
C32 C44 H44 119.4 . . ?
C43 C44 C32 121.2(2) . . ?
C43 C44 H44 119.4 . . ?
C15 C17 H17 119.5 . . ?
C18 C17 C15 121.1(2) . . ?
C18 C17 H17 119.5 . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 121.05(19) . . ?
C18 C19 H19 119.5 . . ?
C42 C43 H43 119.1 . . ?
C44 C43 C42 121.84(19) . . ?
C44 C43 H43 119.1 . . ?
C65 C64 C60 118.4(2) . . ?
C63 C64 C60 118.3(2) . . ?
C63 C64 C65 123.2(2) . . ?
O2 C24 C25 121.7(2) . . ?
O2 C24 C23 120.94(19) . . ?
C25 C24 C23 117.37(18) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.8(2) . . ?
C56 C55 H55 119.6 . . ?
C37 C39 H39 119.9 . . ?
C40 C39 C37 120.2(2) . . ?
C40 C39 H39 119.9 . . ?
C42 C41 H41 119.5 . . ?
C40 C41 C42 121.1(2) . . ?
C40 C41 H41 119.5 . . ?
O1 C2 C3 120.6(2) . . ?
O1 C2 C1 121.3(2) . . ?
C3 C2 C1 118.0(2) . . ?
C59 C61 H61 119.5 . . ?
C62 C61 C59 121.0(3) . . ?
C62 C61 H61 119.5 . . ?
C17 C18 C19 120.45(19) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C54 C66 H66 119.5 . . ?
C65 C66 C54 120.9(2) . . ?
C65 C66 H66 119.5 . . ?
O3 C46 C47 121.0(2) . . ?
O3 C46 C45 121.0(2) . . ?
C47 C46 C45 118.0(2) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.4(2) . . ?
C41 C40 H40 119.3 . . ?
C64 C65 H65 118.8 . . ?
C66 C65 C64 122.4(2) . . ?
C66 C65 H65 118.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C64 C63 H63 119.4 . . ?
C62 C63 C64 121.3(2) . . ?
C62 C63 H63 119.4 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.5(2) . . ?
C63 C62 H62 119.8 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.072
_oxdiff_exptl_absorpt_empirical_full_min 0.921
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/Hexane'
_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_srp_22_rt
_database_code_depnum_ccdc_archive 'CCDC 2246684'
loop_
_audit_author_name
_audit_author_address
'Dr. Angshuman Roy Choudhury'
;Indian Institute of Science Education and Research (IISER) Mohali
India
;
_audit_update_record             
;
2023-03-06 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_audit_creation_date             2019-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            PyS-Y
_chemical_name_systematic        '1-(5-(pyren-1-yl) thiophen-2-yl) ethan-1-one'
_chemical_formula_moiety         'C22 H14 O S'
_chemical_formula_sum            'C22 H14 O S'
_chemical_formula_weight         326.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H14 Cl1 O1'
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                   14.989(2)
_cell_length_b                   21.458(2)
_cell_length_c                   15.650(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.322(16)
_cell_angle_gamma                90
_cell_volume                     4720.1(11)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    1535
_cell_measurement_temperature    298.0(2)
_cell_measurement_theta_max      32.1400
_cell_measurement_theta_min      2.7940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2099
_diffrn_reflns_av_unetI/netI     0.3263
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55331
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.088
_diffrn_reflns_theta_min         2.497
_diffrn_ambient_temperature      298.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   20.00    --   29.89  54.00-180.00  624
  2  ω    -69.00 118.20   0.30   20.00    --   29.89  54.00 -90.00  624
  3  ω    -69.00  12.00   0.30   20.00    --   29.89  54.00  30.00  270
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0112429000
_diffrn_orient_matrix_UB_12      0.0117110000
_diffrn_orient_matrix_UB_13      -0.0449107000
_diffrn_orient_matrix_UB_21      -0.0430763000
_diffrn_orient_matrix_UB_22      0.0125616000
_diffrn_orient_matrix_UB_23      0.0018612000
_diffrn_orient_matrix_UB_31      0.0237708000
_diffrn_orient_matrix_UB_32      0.0282309000
_diffrn_orient_matrix_UB_33      0.0178086000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3200
_reflns_number_total             16973
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_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         0.353
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         16973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3855
_refine_ls_R_factor_gt           0.0884
_refine_ls_restrained_S_all      0.857
_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)+(0.0728P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.2935
_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:
 C57(H57), C36(H36), C35(H35), C8(H8), C21(H21), C4(H4), C9(H9), C58(H58),
 C30(H30), C27(H27), C14(H14), C13(H13), C31(H31), C22(H22), C26(H26), C52(H52),
  C49(H49), C20(H20), C48(H48), C39(H39), C53(H53), C44(H44), C5(H5), C43(H43),
 C64(H64), C19(H19), C40(H40), C66(H66), C18(H18), C41(H41), C62(H62), C65(H65),
  C63(H63)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C23(H23A,H23B,H23C), C45(H45A,H45B,H45C)
;
_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
S2 S 0.41828(10) 0.61238(6) 0.40344(9) 0.0642(4) Uani 1 1 d . . . . .
S3 S 0.26868(10) 0.45827(6) 0.38298(9) 0.0683(4) Uani 1 1 d . . . . .
S1 S 0.55754(10) 0.76887(7) 0.41876(9) 0.0748(4) Uani 1 1 d . . . . .
O2 O 0.4132(3) 0.6280(2) 0.2104(3) 0.1051(14) Uani 1 1 d . . . . .
C11 C 0.5461(3) 0.7629(2) 0.7447(3) 0.0519(12) Uani 1 1 d . . . . .
C55 C 0.2666(3) 0.4611(2) 0.7128(3) 0.0563(12) Uani 1 1 d . . . . .
O3 O 0.2531(3) 0.4618(2) 0.1873(3) 0.1116(15) Uani 1 1 d . . . . .
C56 C 0.2287(3) 0.4831(2) 0.6205(3) 0.0524(12) Uani 1 1 d . . . . .
O1 O 0.5504(3) 0.7790(2) 0.2260(3) 0.1133(16) Uani 1 1 d . . . . .
C12 C 0.5103(3) 0.7865(2) 0.6530(3) 0.0564(12) Uani 1 1 d . . . . .
C60 C 0.2420(4) 0.4918(2) 0.7828(3) 0.0615(13) Uani 1 1 d . . . . .
C16 C 0.5257(3) 0.7955(2) 0.8152(3) 0.0553(12) Uani 1 1 d . . . . .
C34 C 0.3660(3) 0.6334(2) 0.6343(3) 0.0533(12) Uani 1 1 d . . . . .
C38 C 0.3764(3) 0.6459(2) 0.7952(3) 0.0585(13) Uani 1 1 d . . . . .
C15 C 0.4734(3) 0.8516(2) 0.7956(4) 0.0607(13) Uani 1 1 d . . . . .
C10 C 0.5998(3) 0.7072(2) 0.7651(4) 0.0580(13) Uani 1 1 d . . . . .
C28 C 0.3481(3) 0.6141(2) 0.4703(3) 0.0563(12) Uani 1 1 d . . . . .
C57 C 0.1735(3) 0.5389(2) 0.6041(3) 0.0605(13) Uani 1 1 d . . . . .
H57 H 0.151296 0.555287 0.545465 0.073 Uiso 1 1 calc R . . . .
C32 C 0.4605(4) 0.5598(2) 0.7522(3) 0.0597(13) Uani 1 1 d . . . . .
C36 C 0.2892(4) 0.7213(2) 0.6804(3) 0.0625(13) Uani 1 1 d . . . . .
H36 H 0.253894 0.757836 0.665202 0.075 Uiso 1 1 calc R . . . .
C35 C 0.3107(3) 0.68994(19) 0.6149(3) 0.0584(13) Uani 1 1 d . . . . .
H35 H 0.289159 0.705380 0.555686 0.070 Uiso 1 1 calc R . . . .
C29 C 0.3900(3) 0.5994(2) 0.5690(3) 0.0547(12) Uani 1 1 d . . . . .
C8 C 0.5852(3) 0.6985(2) 0.6062(3) 0.0605(13) Uani 1 1 d . . . . .
H8 H 0.599899 0.677025 0.561176 0.073 Uiso 1 1 calc R . . . .
C33 C 0.4018(3) 0.6134(2) 0.7268(3) 0.0561(12) Uani 1 1 d . . . . .
C50 C 0.2045(4) 0.4639(2) 0.4553(3) 0.0595(13) Uani 1 1 d . . . . .
C25 C 0.3221(4) 0.6270(2) 0.3057(3) 0.0602(13) Uani 1 1 d . . . . .
C21 C 0.6337(3) 0.6842(2) 0.8567(4) 0.0632(14) Uani 1 1 d . . . . .
H21 H 0.669113 0.647632 0.870391 0.076 Uiso 1 1 calc R . . . .
C59 C 0.1813(4) 0.5453(2) 0.7621(3) 0.0623(13) Uani 1 1 d . . . . .
C54 C 0.3265(4) 0.4086(2) 0.7354(4) 0.0646(14) Uani 1 1 d . . . . .
C6 C 0.4890(4) 0.7709(2) 0.4872(3) 0.0618(13) Uani 1 1 d . . . . .
C4 C 0.3817(4) 0.7935(2) 0.3430(3) 0.0676(14) Uani 1 1 d . . . . .
H4 H 0.322732 0.803473 0.300107 0.081 Uiso 1 1 calc R . . . .
C9 C 0.6183(4) 0.6764(2) 0.6960(4) 0.0661(14) Uani 1 1 d . . . . .
H9 H 0.653849 0.639849 0.709230 0.079 Uiso 1 1 calc R . . . .
C51 C 0.2505(4) 0.4491(2) 0.5530(3) 0.0594(13) Uani 1 1 d . . . . .
C42 C 0.4091(4) 0.6236(2) 0.8869(3) 0.0651(14) Uani 1 1 d . . . . .
C7 C 0.5303(3) 0.7525(2) 0.5842(3) 0.0587(13) Uani 1 1 d . . . . .
C58 C 0.1523(3) 0.5690(2) 0.6712(3) 0.0619(13) Uani 1 1 d . . . . .
H58 H 0.117975 0.605986 0.657450 0.074 Uiso 1 1 calc R . . . .
C30 C 0.4489(3) 0.5473(2) 0.5953(3) 0.0640(14) Uani 1 1 d . . . . .
H30 H 0.463998 0.524579 0.551559 0.077 Uiso 1 1 calc R . . . .
C27 C 0.2552(4) 0.6259(2) 0.4191(3) 0.0598(13) Uani 1 1 d . . . . .
H27 H 0.206696 0.629057 0.443178 0.072 Uiso 1 1 calc R . . . .
C14 C 0.4425(4) 0.8750(2) 0.7053(4) 0.0694(14) Uani 1 1 d . . . . .
H14 H 0.408601 0.912179 0.692620 0.083 Uiso 1 1 calc R . . . .
C37 C 0.3194(4) 0.6995(2) 0.7721(3) 0.0625(13) Uani 1 1 d . . . . .
C3 C 0.4618(4) 0.7854(2) 0.3214(3) 0.0674(14) Uani 1 1 d . . . . .
C13 C 0.4606(4) 0.8452(2) 0.6367(4) 0.0670(14) Uani 1 1 d . . . . .
H13 H 0.440857 0.862814 0.578807 0.080 Uiso 1 1 calc R . . . .
C31 C 0.4853(4) 0.5288(2) 0.6862(4) 0.0739(15) Uani 1 1 d . . . . .
H31 H 0.526922 0.495209 0.702829 0.089 Uiso 1 1 calc R . . . .
C17 C 0.5602(3) 0.7712(2) 0.9055(3) 0.0571(12) Uani 1 1 d . . . . .
C22 C 0.6149(4) 0.7151(2) 0.9231(4) 0.0683(14) Uani 1 1 d . . . . .
H22 H 0.638196 0.699583 0.982195 0.082 Uiso 1 1 calc R . . . .
C26 C 0.2412(4) 0.6328(2) 0.3260(3) 0.0654(14) Uani 1 1 d . . . . .
H26 H 0.181927 0.640565 0.282172 0.078 Uiso 1 1 calc R . . . .
C52 C 0.3108(4) 0.3977(2) 0.5776(4) 0.0716(15) Uani 1 1 d . . . . .
H52 H 0.325242 0.375724 0.532817 0.086 Uiso 1 1 calc R . . . .
C49 C 0.1117(4) 0.4776(2) 0.4065(4) 0.0690(14) Uani 1 1 d . . . . .
H49 H 0.065541 0.483058 0.433152 0.083 Uiso 1 1 calc R . . . .
C47 C 0.1704(4) 0.4724(2) 0.2881(3) 0.0653(14) Uani 1 1 d . . . . .
C20 C 0.4559(4) 0.8824(2) 0.8679(4) 0.0722(15) Uani 1 1 d . . . . .
H20 H 0.422804 0.919884 0.857126 0.087 Uiso 1 1 calc R . . . .
C48 C 0.0925(4) 0.4827(2) 0.3121(3) 0.0683(14) Uani 1 1 d . . . . .
H48 H 0.032716 0.492077 0.270288 0.082 Uiso 1 1 calc R . . . .
C39 C 0.2950(4) 0.7301(2) 0.8400(4) 0.0739(15) Uani 1 1 d . . . . .
H39 H 0.257032 0.765601 0.825067 0.089 Uiso 1 1 calc R . . . .
C53 C 0.3495(4) 0.3790(2) 0.6672(4) 0.0779(16) Uani 1 1 d . . . . .
H53 H 0.391987 0.345777 0.682178 0.093 Uiso 1 1 calc R . . . .
C44 C 0.4909(4) 0.5389(2) 0.8456(4) 0.0737(15) Uani 1 1 d . . . . .
H44 H 0.529318 0.503725 0.862712 0.088 Uiso 1 1 calc R . . . .
C5 C 0.3966(4) 0.7854(2) 0.4361(3) 0.0684(14) Uani 1 1 d . . . . .
H5 H 0.348637 0.789456 0.460676 0.082 Uiso 1 1 calc R . . . .
C43 C 0.4653(4) 0.5689(3) 0.9074(4) 0.0720(15) Uani 1 1 d . . . . .
H43 H 0.484899 0.553337 0.966494 0.086 Uiso 1 1 calc R . . . .
C64 C 0.1576(4) 0.5736(3) 0.8307(4) 0.0816(17) Uani 1 1 d . . . . .
H64 H 0.119946 0.609217 0.817657 0.098 Uiso 1 1 calc R . . . .
C61 C 0.2733(4) 0.4677(3) 0.8740(4) 0.0746(16) Uani 1 1 d . . . . .
C19 C 0.4870(4) 0.8576(3) 0.9533(4) 0.0780(16) Uani 1 1 d . . . . .
H19 H 0.473185 0.878403 0.999341 0.094 Uiso 1 1 calc R . . . .
C24 C 0.3341(5) 0.6327(2) 0.2176(4) 0.0735(15) Uani 1 1 d . . . . .
C40 C 0.3258(5) 0.7089(3) 0.9271(4) 0.0886(19) Uani 1 1 d . . . . .
H40 H 0.308507 0.729774 0.971042 0.106 Uiso 1 1 calc R . . . .
C66 C 0.3603(4) 0.3860(3) 0.8280(4) 0.0816(18) Uani 1 1 d . . . . .
H66 H 0.400539 0.351658 0.843367 0.098 Uiso 1 1 calc R . . . .
C18 C 0.5382(4) 0.8031(3) 0.9740(4) 0.0736(15) Uani 1 1 d . . . . .
H18 H 0.558085 0.787436 1.033096 0.088 Uiso 1 1 calc R . . . .
C41 C 0.3825(4) 0.6564(3) 0.9511(4) 0.0853(17) Uani 1 1 d . . . . .
H41 H 0.403397 0.642791 1.011253 0.102 Uiso 1 1 calc R . . . .
C2 C 0.4732(5) 0.7888(3) 0.2325(4) 0.0793(17) Uani 1 1 d . . . . .
C1 C 0.3871(4) 0.8040(3) 0.1507(3) 0.0870(18) Uani 1 1 d . . . . .
H1A H 0.375046 0.848043 0.149070 0.130 Uiso 1 1 calc GR . . . .
H1B H 0.332930 0.781899 0.154523 0.130 Uiso 1 1 calc GR . . . .
H1C H 0.398262 0.791873 0.096227 0.130 Uiso 1 1 calc GR . . . .
C46 C 0.1772(5) 0.4711(3) 0.1978(4) 0.0805(17) Uani 1 1 d . . . . .
C62 C 0.2452(5) 0.4976(3) 0.9401(4) 0.0891(19) Uani 1 1 d . . . . .
H62 H 0.264859 0.481902 0.999146 0.107 Uiso 1 1 calc R . . . .
C65 C 0.3340(5) 0.4143(3) 0.8926(4) 0.0880(19) Uani 1 1 d . . . . .
H65 H 0.356291 0.398442 0.951580 0.106 Uiso 1 1 calc R . . . .
C63 C 0.1887(5) 0.5499(3) 0.9183(4) 0.0913(19) Uani 1 1 d . . . . .
H63 H 0.171289 0.569574 0.963061 0.110 Uiso 1 1 calc R . . . .
C23 C 0.2479(4) 0.6442(3) 0.1351(4) 0.0948(19) Uani 1 1 d . . . . .
H23A H 0.267084 0.652697 0.083756 0.142 Uiso 1 1 calc GR . . . .
H23B H 0.213530 0.679299 0.145884 0.142 Uiso 1 1 calc GR . . . .
H23C H 0.207766 0.608007 0.122689 0.142 Uiso 1 1 calc GR . . . .
C45 C 0.0872(5) 0.4798(3) 0.1164(4) 0.115(2) Uani 1 1 d . . . . .
H45A H 0.103378 0.490078 0.063848 0.173 Uiso 1 1 calc GR . . . .
H45B H 0.050183 0.512941 0.128429 0.173 Uiso 1 1 calc GR . . . .
H45C H 0.050867 0.441927 0.105130 0.173 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
S2 C28 1.723(5) . ?
S2 C25 1.728(5) . ?
S3 C50 1.726(5) . ?
S3 C47 1.717(5) . ?
S1 C6 1.723(5) . ?
S1 C3 1.729(5) . ?
O2 C24 1.233(6) . ?
C11 C12 1.439(6) . ?
C11 C16 1.425(6) . ?
C11 C10 1.416(6) . ?
C55 C56 1.436(6) . ?
C55 C60 1.432(6) . ?
C55 C54 1.407(6) . ?
O3 C46 1.220(6) . ?
C56 C57 1.427(6) . ?
C56 C51 1.412(6) . ?
O1 C2 1.213(6) . ?
C12 C7 1.415(6) . ?
C12 C13 1.442(6) . ?
C60 C59 1.431(6) . ?
C60 C61 1.434(7) . ?
C16 C15 1.411(6) . ?
C16 C17 1.424(6) . ?
C34 C35 1.441(6) . ?
C34 C29 1.401(6) . ?
C34 C33 1.424(6) . ?
C38 C33 1.435(6) . ?
C38 C42 1.429(6) . ?
C38 C37 1.403(6) . ?
C15 C14 1.418(6) . ?
C15 C20 1.411(6) . ?
C10 C21 1.432(6) . ?
C10 C9 1.376(6) . ?
C28 C29 1.485(6) . ?
C28 C27 1.367(6) . ?
C57 H57 0.9300 . ?
C57 C58 1.361(6) . ?
C32 C33 1.418(6) . ?
C32 C31 1.382(6) . ?
C32 C44 1.443(6) . ?
C36 H36 0.9300 . ?
C36 C35 1.356(6) . ?
C36 C37 1.425(6) . ?
C35 H35 0.9300 . ?
C29 C30 1.395(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.399(6) . ?
C8 C7 1.395(6) . ?
C50 C51 1.477(6) . ?
C50 C49 1.367(6) . ?
C25 C26 1.362(6) . ?
C25 C24 1.456(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.341(6) . ?
C59 C58 1.429(6) . ?
C59 C64 1.383(6) . ?
C54 C53 1.384(7) . ?
C54 C66 1.443(7) . ?
C6 C7 1.479(6) . ?
C6 C5 1.373(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.368(6) . ?
C4 C5 1.406(6) . ?
C9 H9 0.9300 . ?
C51 C52 1.393(6) . ?
C42 C43 1.414(7) . ?
C42 C41 1.394(7) . ?
C58 H58 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.393(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.406(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.354(6) . ?
C37 C39 1.401(6) . ?
C3 C2 1.461(7) . ?
C13 H13 0.9300 . ?
C31 H31 0.9300 . ?
C17 C22 1.428(6) . ?
C17 C18 1.406(6) . ?
C22 H22 0.9300 . ?
C26 H26 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.379(7) . ?
C49 H49 0.9300 . ?
C49 C48 1.409(6) . ?
C47 C48 1.363(6) . ?
C47 C46 1.452(7) . ?
C20 H20 0.9300 . ?
C20 C19 1.361(7) . ?
C48 H48 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.358(7) . ?
C53 H53 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.325(6) . ?
C5 H5 0.9300 . ?
C43 H43 0.9300 . ?
C64 H64 0.9300 . ?
C64 C63 1.382(7) . ?
C61 C62 1.400(7) . ?
C61 C65 1.429(7) . ?
C19 H19 0.9300 . ?
C19 C18 1.374(7) . ?
C24 C23 1.496(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.381(7) . ?
C66 H66 0.9300 . ?
C66 C65 1.350(7) . ?
C18 H18 0.9300 . ?
C41 H41 0.9300 . ?
C2 C1 1.506(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C46 C45 1.512(8) . ?
C62 H62 0.9300 . ?
C62 C63 1.376(8) . ?
C65 H65 0.9300 . ?
C63 H63 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?

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
C28 S2 C25 92.1(2) . . ?
C47 S3 C50 92.8(3) . . ?
C6 S1 C3 93.0(3) . . ?
C16 C11 C12 119.7(4) . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 C16 119.9(4) . . ?
C60 C55 C56 120.1(4) . . ?
C54 C55 C56 120.7(5) . . ?
C54 C55 C60 119.2(5) . . ?
C57 C56 C55 117.3(4) . . ?
C51 C56 C55 118.0(4) . . ?
C51 C56 C57 124.7(4) . . ?
C11 C12 C13 118.3(4) . . ?
C7 C12 C11 118.4(4) . . ?
C7 C12 C13 123.3(5) . . ?
C55 C60 C61 120.9(5) . . ?
C59 C60 C55 120.5(4) . . ?
C59 C60 C61 118.5(5) . . ?
C15 C16 C11 120.1(5) . . ?
C15 C16 C17 120.7(5) . . ?
C17 C16 C11 119.2(4) . . ?
C29 C34 C35 124.0(4) . . ?
C29 C34 C33 118.9(4) . . ?
C33 C34 C35 117.0(4) . . ?
C42 C38 C33 119.9(5) . . ?
C37 C38 C33 120.2(5) . . ?
C37 C38 C42 120.0(5) . . ?
C16 C15 C14 118.9(5) . . ?
C16 C15 C20 118.0(5) . . ?
C20 C15 C14 123.1(5) . . ?
C11 C10 C21 119.5(4) . . ?
C9 C10 C11 118.9(5) . . ?
C9 C10 C21 121.6(5) . . ?
C29 C28 S2 120.0(4) . . ?
C27 C28 S2 111.1(4) . . ?
C27 C28 C29 128.8(4) . . ?
C56 C57 H57 118.8 . . ?
C58 C57 C56 122.4(5) . . ?
C58 C57 H57 118.8 . . ?
C33 C32 C44 118.9(5) . . ?
C31 C32 C33 118.8(5) . . ?
C31 C32 C44 122.3(5) . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.6(5) . . ?
C37 C36 H36 119.2 . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 121.9(5) . . ?
C36 C35 H35 119.0 . . ?
C34 C29 C28 121.6(4) . . ?
C30 C29 C34 119.9(4) . . ?
C30 C29 C28 118.2(4) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(4) . . ?
C34 C33 C38 120.4(4) . . ?
C32 C33 C34 120.5(4) . . ?
C32 C33 C38 119.0(5) . . ?
C51 C50 S3 119.8(4) . . ?
C49 C50 S3 109.9(4) . . ?
C49 C50 C51 130.1(5) . . ?
C26 C25 S2 110.2(4) . . ?
C26 C25 C24 128.8(5) . . ?
C24 C25 S2 120.9(4) . . ?
C10 C21 H21 119.7 . . ?
C22 C21 C10 120.5(5) . . ?
C22 C21 H21 119.7 . . ?
C58 C59 C60 117.4(5) . . ?
C64 C59 C60 119.4(5) . . ?
C64 C59 C58 123.1(5) . . ?
C55 C54 C66 119.4(5) . . ?
C53 C54 C55 118.8(5) . . ?
C53 C54 C66 121.8(5) . . ?
C7 C6 S1 120.3(4) . . ?
C5 C6 S1 110.0(4) . . ?
C5 C6 C7 129.5(5) . . ?
C3 C4 H4 123.1 . . ?
C3 C4 C5 113.8(5) . . ?
C5 C4 H4 123.1 . . ?
C10 C9 C8 121.9(5) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C56 C51 C50 121.2(4) . . ?
C52 C51 C56 119.9(5) . . ?
C52 C51 C50 118.7(4) . . ?
C43 C42 C38 118.4(5) . . ?
C41 C42 C38 118.0(5) . . ?
C41 C42 C43 123.6(5) . . ?
C12 C7 C6 121.3(4) . . ?
C8 C7 C12 120.2(5) . . ?
C8 C7 C6 118.4(4) . . ?
C57 C58 C59 121.9(5) . . ?
C57 C58 H58 119.1 . . ?
C59 C58 H58 119.1 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(5) . . ?
C31 C30 H30 119.6 . . ?
C28 C27 H27 123.8 . . ?
C28 C27 C26 112.5(5) . . ?
C26 C27 H27 123.8 . . ?
C15 C14 H14 118.8 . . ?
C13 C14 C15 122.5(5) . . ?
C13 C14 H14 118.8 . . ?
C38 C37 C36 118.7(5) . . ?
C39 C37 C38 119.1(5) . . ?
C39 C37 C36 122.3(5) . . ?
C4 C3 S1 109.8(4) . . ?
C4 C3 C2 129.2(5) . . ?
C2 C3 S1 120.9(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C32 C31 C30 121.0(5) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C16 C17 C22 119.1(5) . . ?
C18 C17 C16 118.6(5) . . ?
C18 C17 C22 122.3(5) . . ?
C21 C22 C17 121.9(5) . . ?
C21 C22 H22 119.1 . . ?
C17 C22 H22 119.1 . . ?
C25 C26 C27 114.1(5) . . ?
C25 C26 H26 122.9 . . ?
C27 C26 H26 122.9 . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.0(5) . . ?
C53 C52 H52 119.5 . . ?
C50 C49 H49 123.2 . . ?
C50 C49 C48 113.5(5) . . ?
C48 C49 H49 123.2 . . ?
C48 C47 S3 110.5(4) . . ?
C48 C47 C46 128.9(5) . . ?
C46 C47 S3 120.6(4) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.6(5) . . ?
C19 C20 H20 119.7 . . ?
C49 C48 H48 123.4 . . ?
C47 C48 C49 113.2(5) . . ?
C47 C48 H48 123.4 . . ?
C37 C39 H39 119.5 . . ?
C40 C39 C37 121.1(6) . . ?
C40 C39 H39 119.5 . . ?
C54 C53 H53 119.3 . . ?
C52 C53 C54 121.4(5) . . ?
C52 C53 H53 119.3 . . ?
C32 C44 H44 119.4 . . ?
C43 C44 C32 121.2(5) . . ?
C43 C44 H44 119.4 . . ?
C6 C5 C4 113.4(5) . . ?
C6 C5 H5 123.3 . . ?
C4 C5 H5 123.3 . . ?
C42 C43 H43 118.7 . . ?
C44 C43 C42 122.6(5) . . ?
C44 C43 H43 118.7 . . ?
C59 C64 H64 119.3 . . ?
C63 C64 C59 121.3(6) . . ?
C63 C64 H64 119.3 . . ?
C62 C61 C60 119.5(6) . . ?
C62 C61 C65 123.3(6) . . ?
C65 C61 C60 117.2(6) . . ?
C20 C19 H19 118.8 . . ?
C20 C19 C18 122.5(5) . . ?
C18 C19 H19 118.8 . . ?
O2 C24 C25 121.2(5) . . ?
O2 C24 C23 120.3(5) . . ?
C25 C24 C23 118.5(5) . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(5) . . ?
C41 C40 H40 119.7 . . ?
C54 C66 H66 119.7 . . ?
C65 C66 C54 120.7(5) . . ?
C65 C66 H66 119.7 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C42 C41 H41 119.4 . . ?
C40 C41 C42 121.3(6) . . ?
C40 C41 H41 119.4 . . ?
O1 C2 C3 120.1(6) . . ?
O1 C2 C1 121.8(5) . . ?
C3 C2 C1 118.1(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C46 C47 121.2(6) . . ?
O3 C46 C45 120.4(6) . . ?
C47 C46 C45 118.3(6) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.5(6) . . ?
C63 C62 H62 119.8 . . ?
C61 C65 H65 118.7 . . ?
C66 C65 C61 122.6(6) . . ?
C66 C65 H65 118.7 . . ?
C64 C63 H63 119.6 . . ?
C62 C63 C64 120.8(6) . . ?
C62 C63 H63 119.6 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.150
_oxdiff_exptl_absorpt_empirical_full_min 0.888
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/Hexane'
_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_srp_22r_rt
_database_code_depnum_ccdc_archive 'CCDC 2246692'
loop_
_audit_author_name
_audit_author_address
'Dr. Angshuman Roy Choudhury'
;Indian Institute of Science Education and Research (IISER) Mohali
India
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_audit_creation_date             2019-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            PyS-R
_chemical_name_systematic        '1-(5-(pyren-1-yl) thiophen-2-yl) ethan-1-one'
_chemical_formula_moiety         'C22 H14 O S'
_chemical_formula_sum            'C22 H14 O S'
_chemical_formula_weight         326.39
_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                   15.0076(6)
_cell_length_b                   21.4845(7)
_cell_length_c                   15.6667(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.541(5)
_cell_angle_gamma                90
_cell_volume                     4730.3(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    8946
_cell_measurement_temperature    298.0(2)
_cell_measurement_theta_max      31.9960
_cell_measurement_theta_min      2.8590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'organe red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66891
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.763
_diffrn_reflns_theta_min         2.518
_diffrn_ambient_temperature      298.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   18.00    --   29.89  54.00 -60.00  624
  2  ω    -69.00 118.20   0.30   18.00    --   29.89  54.00-180.00  624
  3  ω    -69.00 118.20   0.30   18.00    --   29.89  54.00 -60.00  624
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0147346000
_diffrn_orient_matrix_UB_12      0.0115563000
_diffrn_orient_matrix_UB_13      0.0452479000
_diffrn_orient_matrix_UB_21      0.0090487000
_diffrn_orient_matrix_UB_22      -0.0308333000
_diffrn_orient_matrix_UB_23      0.0170352000
_diffrn_orient_matrix_UB_31      0.0474108000
_diffrn_orient_matrix_UB_32      0.0022947000
_diffrn_orient_matrix_UB_33      0.0007171000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7526
_reflns_number_total             16310
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_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         0.682
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         16310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      1.024
_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)+(0.0964P)²+0.8473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.2305
_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:
 C35(H35), C27(H27), C53(H53), C26(H26), C13(H13), C30(H30), C52(H52),
 C58(H58), C63(H63), C31(H31), C57(H57), C14(H14), C36(H36), C5(H5), C4(H4),
 C49(H49), C64(H64), C62(H62), C8(H8), C44(H44), C48(H48), C66(H66), C41(H41),
 C42(H42), C9(H9), C40(H40), C65(H65), C22(H22), C20(H20), C19(H19), C18(H18),
 C43(H43), C21(H21)
2.b Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C23(H23A,H23B,H23C), C1(H1A,H1B,H1C)
;
_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
S2 S 0.41790(4) 0.61226(3) 0.40333(4) 0.05485(16) Uani 1 1 d . . . . .
S1 S 0.26829(4) 0.45820(3) 0.38322(4) 0.06039(18) Uani 1 1 d . . . . .
S3 S 0.55718(4) 0.76870(3) 0.41845(4) 0.06600(19) Uani 1 1 d . . . . .
C33 C 0.40084(13) 0.61294(9) 0.72635(14) 0.0459(4) Uani 1 1 d . . . . .
C55 C 0.54546(13) 0.76266(9) 0.74336(14) 0.0454(4) Uani 1 1 d . . . . .
C11 C 0.26594(15) 0.46097(10) 0.71290(15) 0.0525(5) Uani 1 1 d . . . . .
C60 C 0.52645(14) 0.79499(10) 0.81475(14) 0.0470(4) Uani 1 1 d . . . . .
C34 C 0.36613(14) 0.63339(9) 0.63456(14) 0.0457(4) Uani 1 1 d . . . . .
C56 C 0.51094(14) 0.78630(9) 0.65296(14) 0.0478(5) Uani 1 1 d . . . . .
O2 O 0.41270(14) 0.62827(12) 0.21081(13) 0.0975(7) Uani 1 1 d . . . . .
C54 C 0.59973(14) 0.70680(9) 0.76461(15) 0.0495(5) Uani 1 1 d . . . . .
C38 C 0.37636(14) 0.64559(10) 0.79459(14) 0.0509(5) Uani 1 1 d . . . . .
C29 C 0.38853(14) 0.59876(10) 0.56776(14) 0.0483(5) Uani 1 1 d . . . . .
C28 C 0.34763(14) 0.61386(9) 0.47027(14) 0.0480(5) Uani 1 1 d . . . . .
C12 C 0.22895(14) 0.48295(10) 0.62176(15) 0.0496(5) Uani 1 1 d . . . . .
C32 C 0.46042(15) 0.55934(10) 0.75179(15) 0.0539(5) Uani 1 1 d . . . . .
C16 C 0.24117(16) 0.49141(11) 0.78250(15) 0.0572(6) Uani 1 1 d . . . . .
O1 O 0.25251(16) 0.46216(12) 0.18756(14) 0.1020(7) Uani 1 1 d . . . . .
C7 C 0.24903(15) 0.44919(10) 0.55260(15) 0.0534(5) Uani 1 1 d . . . . .
C59 C 0.47385(15) 0.85127(10) 0.79594(16) 0.0537(5) Uani 1 1 d . . . . .
C51 C 0.52930(15) 0.75227(10) 0.58310(14) 0.0518(5) Uani 1 1 d . . . . .
C61 C 0.56018(15) 0.77107(10) 0.90547(15) 0.0521(5) Uani 1 1 d . . . . .
C35 C 0.30971(15) 0.68941(10) 0.61399(15) 0.0515(5) Uani 1 1 d . . . . .
H35 H 0.2874 0.7044 0.5545 0.062 Uiso 1 1 calc R . . . .
C37 C 0.31941(15) 0.69967(11) 0.77146(16) 0.0548(5) Uani 1 1 d . . . . .
C27 C 0.25471(15) 0.62590(10) 0.41803(15) 0.0537(5) Uani 1 1 d . . . . .
H27 H 0.2062 0.6290 0.4418 0.064 Uiso 1 1 calc R . . . .
C53 C 0.61814(15) 0.67589(10) 0.69420(16) 0.0563(5) Uani 1 1 d . . . . .
H53 H 0.6543 0.6396 0.7070 0.068 Uiso 1 1 calc R . . . .
C39 C 0.40867(16) 0.62340(12) 0.88632(15) 0.0602(6) Uani 1 1 d . . . . .
C26 C 0.24027(16) 0.63300(11) 0.32544(16) 0.0557(5) Uani 1 1 d . . . . .
H26 H 0.1810 0.6409 0.2815 0.067 Uiso 1 1 calc R . . . .
C25 C 0.32208(15) 0.62714(10) 0.30568(15) 0.0521(5) Uani 1 1 d . . . . .
C6 C 0.20376(15) 0.46398(10) 0.45496(15) 0.0523(5) Uani 1 1 d . . . . .
C50 C 0.48835(16) 0.77052(11) 0.48627(15) 0.0541(5) Uani 1 1 d . . . . .
C13 C 0.17307(15) 0.53889(10) 0.60443(15) 0.0522(5) Uani 1 1 d . . . . .
H13 H 0.1507 0.5552 0.5457 0.063 Uiso 1 1 calc R . . . .
C30 C 0.44886(16) 0.54740(10) 0.59523(15) 0.0558(5) Uani 1 1 d . . . . .
H30 H 0.4653 0.5254 0.5518 0.067 Uiso 1 1 calc R . . . .
C52 C 0.58394(15) 0.69798(10) 0.60621(15) 0.0543(5) Uani 1 1 d . . . . .
H52 H 0.5975 0.6762 0.5609 0.065 Uiso 1 1 calc R . . . .
C58 C 0.44315(17) 0.87491(11) 0.70495(16) 0.0619(6) Uani 1 1 d . . . . .
H58 H 0.4105 0.9125 0.6922 0.074 Uiso 1 1 calc R . . . .
O3 O 0.55004(16) 0.77923(13) 0.22577(15) 0.1081(8) Uani 1 1 d . . . . .
C63 C 0.63339(16) 0.68421(10) 0.85608(16) 0.0575(5) Uani 1 1 d . . . . .
H63 H 0.6689 0.6477 0.8699 0.069 Uiso 1 1 calc R . . . .
C31 C 0.48475(16) 0.52849(11) 0.68500(17) 0.0609(6) Uani 1 1 d . . . . .
H31 H 0.5258 0.4946 0.7011 0.073 Uiso 1 1 calc R . . . .
C57 C 0.46014(16) 0.84418(10) 0.63680(16) 0.0578(5) Uani 1 1 d . . . . .
H57 H 0.4385 0.8609 0.5784 0.069 Uiso 1 1 calc R . . . .
C14 C 0.15220(15) 0.56840(11) 0.67148(15) 0.0568(5) Uani 1 1 d . . . . .
H14 H 0.1167 0.6049 0.6578 0.068 Uiso 1 1 calc R . . . .
C15 C 0.18298(16) 0.54513(11) 0.76196(16) 0.0577(6) Uani 1 1 d . . . . .
C10 C 0.32670(17) 0.40817(11) 0.73568(18) 0.0636(6) Uani 1 1 d . . . . .
C36 C 0.28865(16) 0.72050(11) 0.67945(16) 0.0574(5) Uani 1 1 d . . . . .
H36 H 0.2528 0.7568 0.6638 0.069 Uiso 1 1 calc R . . . .
C47 C 0.46126(18) 0.78603(11) 0.32177(16) 0.0617(6) Uani 1 1 d . . . . .
C5 C 0.11050(16) 0.47797(11) 0.40623(16) 0.0600(6) Uani 1 1 d . . . . .
H5 H 0.0648 0.4839 0.4330 0.072 Uiso 1 1 calc R . . . .
C4 C 0.09093(17) 0.48244(12) 0.31206(17) 0.0641(6) Uani 1 1 d . . . . .
H4 H 0.0309 0.4913 0.2701 0.077 Uiso 1 1 calc R . . . .
C49 C 0.39556(17) 0.78462(12) 0.43541(16) 0.0624(6) Uani 1 1 d . . . . .
H49 H 0.3476 0.7881 0.4599 0.075 Uiso 1 1 calc R . . . .
C64 C 0.53881(17) 0.80357(12) 0.97345(16) 0.0632(6) Uani 1 1 d . . . . .
H64 H 0.5599 0.7882 1.0327 0.076 Uiso 1 1 calc R . . . .
C62 C 0.61448(17) 0.71514(11) 0.92316(16) 0.0602(6) Uani 1 1 d . . . . .
H62 H 0.6375 0.6994 0.9822 0.072 Uiso 1 1 calc R . . . .
C3 C 0.16941(18) 0.47241(11) 0.28810(16) 0.0609(6) Uani 1 1 d . . . . .
C8 C 0.31012(17) 0.39780(11) 0.57768(18) 0.0644(6) Uani 1 1 d . . . . .
H8 H 0.3245 0.3760 0.5329 0.077 Uiso 1 1 calc R . . . .
C44 C 0.29513(19) 0.73022(13) 0.83907(18) 0.0719(7) Uani 1 1 d . . . . .
H44 H 0.2571 0.7656 0.8243 0.086 Uiso 1 1 calc R . . . .
C17 C 0.27448(19) 0.46745(13) 0.87323(17) 0.0724(7) Uani 1 1 d . . . . .
C48 C 0.38061(18) 0.79328(12) 0.34278(17) 0.0650(6) Uani 1 1 d . . . . .
H48 H 0.3216 0.8030 0.2997 0.078 Uiso 1 1 calc R . . . .
C66 C 0.45622(17) 0.88181(12) 0.86730(18) 0.0660(6) Uani 1 1 d . . . . .
H66 H 0.4228 0.9192 0.8557 0.079 Uiso 1 1 calc R . . . .
C41 C 0.49137(17) 0.53839(12) 0.84493(17) 0.0634(6) Uani 1 1 d . . . . .
H41 H 0.5300 0.5033 0.8619 0.076 Uiso 1 1 calc R . . . .
C42 C 0.3824(2) 0.65659(15) 0.95112(17) 0.0738(7) Uani 1 1 d . . . . .
H42 H 0.4031 0.6430 1.0113 0.089 Uiso 1 1 calc R . . . .
C9 C 0.34929(18) 0.37873(12) 0.6667(2) 0.0722(7) Uani 1 1 d . . . . .
H9 H 0.3917 0.3455 0.6813 0.087 Uiso 1 1 calc R . . . .
C40 C 0.46572(18) 0.56835(13) 0.90767(17) 0.0688(7) Uani 1 1 d . . . . .
H40 H 0.4856 0.5529 0.9669 0.083 Uiso 1 1 calc R . . . .
C65 C 0.48705(18) 0.85788(13) 0.95374(18) 0.0688(7) Uani 1 1 d . . . . .
H65 H 0.4729 0.8785 0.9996 0.083 Uiso 1 1 calc R . . . .
C24 C 0.33461(18) 0.63297(12) 0.21768(16) 0.0631(6) Uani 1 1 d . . . . .
C22 C 0.1584(2) 0.57345(15) 0.83134(18) 0.0768(7) Uani 1 1 d . . . . .
H22 H 0.1209 0.6091 0.8183 0.092 Uiso 1 1 calc R . . . .
C45 C 0.3867(2) 0.80428(14) 0.15070(17) 0.0829(8) Uani 1 1 d . . . . .
H45A H 0.3723 0.8478 0.1513 0.124 Uiso 1 1 calc GR . . . .
H45B H 0.3334 0.7802 0.1522 0.124 Uiso 1 1 calc GR . . . .
H45C H 0.3994 0.7947 0.0963 0.124 Uiso 1 1 calc GR . . . .
C20 C 0.2454(2) 0.49755(18) 0.93914(18) 0.0881(10) Uani 1 1 d . . . . .
H20 H 0.2650 0.4818 0.9981 0.106 Uiso 1 1 calc R . . . .
C19 C 0.3597(2) 0.38576(13) 0.8283(2) 0.0788(8) Uani 1 1 d . . . . .
H19 H 0.3993 0.3511 0.8439 0.095 Uiso 1 1 calc R . . . .
C18 C 0.3342(2) 0.41406(15) 0.8918(2) 0.0863(9) Uani 1 1 d . . . . .
H18 H 0.3564 0.3982 0.9508 0.104 Uiso 1 1 calc R . . . .
C46 C 0.4727(2) 0.78893(13) 0.23281(17) 0.0706(7) Uani 1 1 d . . . . .
C43 C 0.3269(2) 0.70842(15) 0.92689(19) 0.0801(8) Uani 1 1 d . . . . .
H43 H 0.3102 0.7295 0.9709 0.096 Uiso 1 1 calc R . . . .
C23 C 0.2478(2) 0.64562(16) 0.13580(18) 0.0869(9) Uani 1 1 d . . . . .
H23A H 0.2645 0.6450 0.0820 0.130 Uiso 1 1 calc GR . . . .
H23B H 0.2225 0.6857 0.1419 0.130 Uiso 1 1 calc GR . . . .
H23C H 0.2009 0.6142 0.1310 0.130 Uiso 1 1 calc GR . . . .
C2 C 0.1764(2) 0.47139(13) 0.19770(18) 0.0749(7) Uani 1 1 d . . . . .
C21 C 0.1887(2) 0.54957(18) 0.9181(2) 0.0889(9) Uani 1 1 d . . . . .
H21 H 0.1707 0.5687 0.9628 0.107 Uiso 1 1 calc R . . . .
C1 C 0.0872(2) 0.48092(19) 0.1167(2) 0.1055(11) Uani 1 1 d . . . . .
H1A H 0.1018 0.4786 0.0619 0.158 Uiso 1 1 calc GR . . . .
H1B H 0.0608 0.5211 0.1208 0.158 Uiso 1 1 calc GR . . . .
H1C H 0.0418 0.4492 0.1158 0.158 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
S2 C28 1.729(2) . ?
S2 C25 1.722(2) . ?
S1 C6 1.726(2) . ?
S1 C3 1.722(3) . ?
S3 C50 1.723(2) . ?
S3 C47 1.725(3) . ?
C33 C34 1.417(3) . ?
C33 C38 1.430(3) . ?
C33 C32 1.426(3) . ?
C55 C60 1.428(3) . ?
C55 C56 1.420(3) . ?
C55 C54 1.423(3) . ?
C11 C12 1.419(3) . ?
C11 C16 1.428(3) . ?
C11 C10 1.420(3) . ?
C60 C59 1.417(3) . ?
C60 C61 1.427(3) . ?
C34 C29 1.417(3) . ?
C34 C35 1.442(3) . ?
C56 C51 1.421(3) . ?
C56 C57 1.434(3) . ?
O2 C24 1.218(3) . ?
C54 C53 1.396(3) . ?
C54 C63 1.427(3) . ?
C38 C37 1.412(3) . ?
C38 C39 1.428(3) . ?
C29 C28 1.469(3) . ?
C29 C30 1.396(3) . ?
C28 C27 1.371(3) . ?
C12 C7 1.421(3) . ?
C12 C13 1.436(3) . ?
C32 C31 1.391(3) . ?
C32 C41 1.439(3) . ?
C16 C15 1.415(3) . ?
C16 C17 1.427(3) . ?
O1 C2 1.223(3) . ?
C7 C6 1.474(3) . ?
C7 C8 1.400(3) . ?
C59 C58 1.429(3) . ?
C59 C66 1.399(3) . ?
C51 C50 1.476(3) . ?
C51 C52 1.398(3) . ?
C61 C64 1.402(3) . ?
C61 C62 1.423(3) . ?
C35 C36 1.351(3) . ?
C37 C36 1.423(3) . ?
C37 C44 1.399(3) . ?
C27 C26 1.398(3) . ?
C53 C52 1.376(3) . ?
C39 C42 1.406(3) . ?
C39 C40 1.429(4) . ?
C26 C25 1.373(3) . ?
C25 C24 1.461(3) . ?
C6 C5 1.372(3) . ?
C50 C49 1.374(3) . ?
C13 C14 1.354(3) . ?
C30 C31 1.379(3) . ?
C58 C57 1.353(3) . ?
O3 C46 1.222(3) . ?
C63 C62 1.355(3) . ?
C14 C15 1.419(3) . ?
C15 C22 1.403(3) . ?
C10 C9 1.393(4) . ?
C10 C19 1.441(4) . ?
C47 C48 1.370(3) . ?
C47 C46 1.464(3) . ?
C5 C4 1.403(3) . ?
C4 C3 1.373(3) . ?
C49 C48 1.401(3) . ?
C64 C65 1.375(4) . ?
C3 C2 1.457(3) . ?
C8 C9 1.372(4) . ?
C44 C43 1.371(4) . ?
C17 C20 1.411(4) . ?
C17 C18 1.421(4) . ?
C66 C65 1.368(4) . ?
C41 C40 1.340(4) . ?
C42 C43 1.362(4) . ?
C24 C23 1.498(4) . ?
C22 C21 1.372(4) . ?
C45 C46 1.505(4) . ?
C20 C21 1.373(5) . ?
C19 C18 1.332(4) . ?
C2 C1 1.501(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
C25 S2 C28 92.19(10) . . ?
C3 S1 C6 92.33(11) . . ?
C50 S3 C47 92.31(11) . . ?
C34 C33 C38 120.49(19) . . ?
C34 C33 C32 120.35(19) . . ?
C32 C33 C38 119.16(19) . . ?
C56 C55 C60 120.26(18) . . ?
C56 C55 C54 120.90(18) . . ?
C54 C55 C60 118.84(19) . . ?
C12 C11 C16 120.1(2) . . ?
C12 C11 C10 120.6(2) . . ?
C10 C11 C16 119.4(2) . . ?
C59 C60 C55 120.13(19) . . ?
C59 C60 C61 119.44(19) . . ?
C61 C60 C55 120.44(19) . . ?
C33 C34 C29 119.26(18) . . ?
C33 C34 C35 117.63(18) . . ?
C29 C34 C35 123.11(19) . . ?
C55 C56 C51 118.84(18) . . ?
C55 C56 C57 118.13(19) . . ?
C51 C56 C57 123.0(2) . . ?
C55 C54 C63 119.59(19) . . ?
C53 C54 C55 118.2(2) . . ?
C53 C54 C63 122.2(2) . . ?
C37 C38 C33 120.2(2) . . ?
C37 C38 C39 119.6(2) . . ?
C39 C38 C33 120.2(2) . . ?
C34 C29 C28 122.07(18) . . ?
C30 C29 C34 118.92(19) . . ?
C30 C29 C28 118.97(18) . . ?
C29 C28 S2 120.34(15) . . ?
C27 C28 S2 110.53(15) . . ?
C27 C28 C29 128.96(18) . . ?
C11 C12 C7 118.98(19) . . ?
C11 C12 C13 117.7(2) . . ?
C7 C12 C13 123.3(2) . . ?
C33 C32 C41 118.9(2) . . ?
C31 C32 C33 118.6(2) . . ?
C31 C32 C41 122.5(2) . . ?
C15 C16 C11 120.4(2) . . ?
C15 C16 C17 119.6(2) . . ?
C17 C16 C11 120.1(2) . . ?
C12 C7 C6 122.50(19) . . ?
C8 C7 C12 118.8(2) . . ?
C8 C7 C6 118.6(2) . . ?
C60 C59 C58 118.14(19) . . ?
C66 C59 C60 118.8(2) . . ?
C66 C59 C58 123.1(2) . . ?
C56 C51 C50 122.10(19) . . ?
C52 C51 C56 119.0(2) . . ?
C52 C51 C50 118.85(19) . . ?
C64 C61 C60 118.8(2) . . ?
C64 C61 C62 122.7(2) . . ?
C62 C61 C60 118.5(2) . . ?
C36 C35 C34 121.2(2) . . ?
C38 C37 C36 118.08(19) . . ?
C44 C37 C38 119.1(2) . . ?
C44 C37 C36 122.8(2) . . ?
C28 C27 C26 113.26(19) . . ?
C52 C53 C54 121.3(2) . . ?
C38 C39 C40 118.4(2) . . ?
C42 C39 C38 118.4(2) . . ?
C42 C39 C40 123.2(2) . . ?
C25 C26 C27 113.5(2) . . ?
C26 C25 S2 110.53(16) . . ?
C26 C25 C24 128.8(2) . . ?
C24 C25 S2 120.69(17) . . ?
C7 C6 S1 120.04(16) . . ?
C5 C6 S1 110.45(17) . . ?
C5 C6 C7 129.3(2) . . ?
C51 C50 S3 120.29(16) . . ?
C49 C50 S3 110.63(17) . . ?
C49 C50 C51 128.8(2) . . ?
C14 C13 C12 121.6(2) . . ?
C31 C30 C29 121.7(2) . . ?
C53 C52 C51 121.7(2) . . ?
C57 C58 C59 122.0(2) . . ?
C62 C63 C54 121.0(2) . . ?
C30 C31 C32 121.0(2) . . ?
C58 C57 C56 121.3(2) . . ?
C13 C14 C15 121.8(2) . . ?
C16 C15 C14 118.2(2) . . ?
C22 C15 C16 119.1(2) . . ?
C22 C15 C14 122.6(2) . . ?
C11 C10 C19 118.9(3) . . ?
C9 C10 C11 118.5(2) . . ?
C9 C10 C19 122.6(2) . . ?
C35 C36 C37 122.3(2) . . ?
C48 C47 S3 110.43(18) . . ?
C48 C47 C46 129.2(2) . . ?
C46 C47 S3 120.3(2) . . ?
C6 C5 C4 113.4(2) . . ?
C3 C4 C5 113.2(2) . . ?
C50 C49 C48 113.1(2) . . ?
C65 C64 C61 120.9(2) . . ?
C63 C62 C61 121.6(2) . . ?
C4 C3 S1 110.66(18) . . ?
C4 C3 C2 129.0(2) . . ?
C2 C3 S1 120.31(19) . . ?
C9 C8 C7 121.7(2) . . ?
C43 C44 C37 120.6(3) . . ?
C20 C17 C16 118.2(3) . . ?
C20 C17 C18 123.7(3) . . ?
C18 C17 C16 118.1(3) . . ?
C47 C48 C49 113.6(2) . . ?
C65 C66 C59 121.4(2) . . ?
C40 C41 C32 121.3(2) . . ?
C43 C42 C39 120.8(3) . . ?
C8 C9 C10 121.3(2) . . ?
C41 C40 C39 121.9(2) . . ?
C66 C65 C64 120.6(2) . . ?
O2 C24 C25 121.5(2) . . ?
O2 C24 C23 120.9(2) . . ?
C25 C24 C23 117.6(2) . . ?
C21 C22 C15 121.3(3) . . ?
C21 C20 C17 121.5(3) . . ?
C18 C19 C10 120.8(3) . . ?
C19 C18 C17 122.7(3) . . ?
O3 C46 C47 120.7(3) . . ?
O3 C46 C45 121.2(2) . . ?
C47 C46 C45 118.1(2) . . ?
C42 C43 C44 121.5(3) . . ?
O1 C2 C3 121.2(3) . . ?
O1 C2 C1 120.6(3) . . ?
C3 C2 C1 118.2(3) . . ?
C22 C21 C20 120.3(3) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.206
_oxdiff_exptl_absorpt_empirical_full_min 0.892
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/Hexane'
_exptl_crystal_preparation       Luminescent
