# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_crystal-B
_database_code_depnum_ccdc_archive 'CCDC 1969333'
loop_
_audit_author_name
_audit_author_address
'Wenzhe Jiang'
;Jilin University
China
;
_audit_update_record             
;
2019-12-02 deposited with the CCDC.	2020-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        1-(4-(phenylsulfonyl)phenyl)pyrene
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H18 O2 S'
_chemical_formula_sum            'C28 H18 O2 S'
_chemical_formula_weight         418.48

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8214(7)
_cell_length_b                   9.7066(8)
_cell_length_c                   13.2635(10)
_cell_angle_alpha                106.136(3)
_cell_angle_beta                 98.153(3)
_cell_angle_gamma                106.332(3)
_cell_volume                     1016.69(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6931
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      27.28

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             436
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9748
_exptl_absorpt_correction_T_max  0.9819
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18050
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3585
_reflns_number_gt                2737
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker D8 Venture'
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_reduction        'Bruker D8 Venture'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0510P)²+2.3668P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3585
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.2150
_refine_ls_wR_factor_gt          0.2051
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_restrained_S_all      1.219
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.47108(14) -0.21790(13) 0.14046(11) 0.0478(4) Uani 1 1 d . . .
C15 C 0.0337(5) 0.4296(5) 0.3365(3) 0.0394(10) Uani 1 1 d . . .
C1 C 0.1368(5) 0.3429(5) 0.3140(3) 0.0366(10) Uani 1 1 d . . .
C14 C 0.0697(5) 0.1895(5) 0.2482(4) 0.0419(10) Uani 1 1 d . . .
O1 O 0.5674(4) -0.1675(4) 0.0699(3) 0.0638(10) Uani 1 1 d . . .
C23 C 0.3234(5) -0.3967(5) 0.0646(4) 0.0403(10) Uani 1 1 d . . .
C17 C 0.1738(6) 0.0932(5) 0.2231(4) 0.0433(11) Uani 1 1 d . . .
C20 C 0.3574(6) -0.0950(5) 0.1729(4) 0.0436(11) Uani 1 1 d . . .
C16 C 0.1005(7) 0.5860(5) 0.4029(4) 0.0478(12) Uani 1 1 d . . .
O2 O 0.5485(5) -0.2266(4) 0.2397(3) 0.0679(11) Uani 1 1 d . . .
C24 C 0.2205(6) -0.4723(5) 0.1162(4) 0.0495(12) Uani 1 1 d . . .
H24 H 0.2302 -0.4304 0.1899 0.059 Uiso 1 1 calc R . .
C11 C -0.1365(6) 0.3610(6) 0.2925(4) 0.0515(12) Uani 1 1 d . . .
C2 C 0.3076(6) 0.4179(5) 0.3584(4) 0.0474(11) Uani 1 1 d . . .
H2 H 0.3778 0.3631 0.3443 0.057 Uiso 1 1 calc R . .
C21 C 0.3222(7) -0.0173(6) 0.1056(4) 0.0533(13) Uani 1 1 d . . .
H21 H 0.3589 -0.0288 0.0424 0.064 Uiso 1 1 calc R . .
C4 C 0.2691(7) 0.6543(6) 0.4454(4) 0.0539(13) Uani 1 1 d . . .
C3 C 0.3693(6) 0.5659(6) 0.4202(4) 0.0544(13) Uani 1 1 d . . .
H3 H 0.4813 0.6110 0.4469 0.065 Uiso 1 1 calc R . .
C8 C -0.0055(9) 0.6705(7) 0.4264(4) 0.0639(16) Uani 1 1 d . . .
C25 C 0.1033(6) -0.6110(5) 0.0564(4) 0.0543(13) Uani 1 1 d . . .
H25 H 0.0309 -0.6618 0.0894 0.065 Uiso 1 1 calc R . .
C18 C 0.2101(7) 0.0149(6) 0.2891(4) 0.0582(14) Uani 1 1 d . . .
H18 H 0.1718 0.0250 0.3517 0.070 Uiso 1 1 calc R . .
C28 C 0.3135(7) -0.4592(6) -0.0431(4) 0.0565(13) Uani 1 1 d . . .
H28 H 0.3841 -0.4080 -0.0769 0.068 Uiso 1 1 calc R . .
C22 C 0.2338(7) 0.0763(6) 0.1311(4) 0.0556(13) Uani 1 1 d . . .
H22 H 0.2133 0.1301 0.0858 0.067 Uiso 1 1 calc R . .
C13 C -0.0961(6) 0.1256(6) 0.2063(4) 0.0560(13) Uani 1 1 d . . .
H13 H -0.1403 0.0239 0.1626 0.067 Uiso 1 1 calc R . .
C19 C 0.3021(7) -0.0787(6) 0.2655(4) 0.0540(13) Uani 1 1 d . . .
H19 H 0.3261 -0.1301 0.3119 0.065 Uiso 1 1 calc R . .
C12 C -0.1978(6) 0.2090(6) 0.2277(5) 0.0605(14) Uani 1 1 d . . .
H12 H -0.3092 0.1627 0.1982 0.073 Uiso 1 1 calc R . .
C10 C -0.2382(8) 0.4504(9) 0.3187(6) 0.0764(19) Uani 1 1 d . . .
H10 H -0.3502 0.4068 0.2916 0.092 Uiso 1 1 calc R . .
C26 C 0.0930(7) -0.6739(5) -0.0507(4) 0.0560(13) Uani 1 1 d . . .
H26 H 0.0145 -0.7681 -0.0902 0.067 Uiso 1 1 calc R . .
C27 C 0.1968(7) -0.6000(6) -0.1008(4) 0.0658(15) Uani 1 1 d . . .
H27 H 0.1891 -0.6443 -0.1740 0.079 Uiso 1 1 calc R . .
C7 C 0.0631(12) 0.8225(8) 0.4945(6) 0.086(2) Uani 1 1 d . . .
H7 H -0.0042 0.8797 0.5116 0.103 Uiso 1 1 calc R . .
C6 C 0.2272(14) 0.8882(8) 0.5360(5) 0.097(3) Uani 1 1 d . . .
H6 H 0.2694 0.9893 0.5812 0.116 Uiso 1 1 calc R . .
C9 C -0.1724(10) 0.5988(9) 0.3830(6) 0.080(2) Uani 1 1 d . . .
H9 H -0.2412 0.6547 0.3987 0.095 Uiso 1 1 calc R . .
C5 C 0.3320(10) 0.8082(7) 0.5127(5) 0.0786(19) Uani 1 1 d . . .
H5 H 0.4435 0.8556 0.5412 0.094 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.430(4) . ?
S1 O1 1.444(4) . ?
S1 C23 1.763(5) . ?
S1 C20 1.767(5) . ?
C15 C1 1.411(6) . ?
C15 C11 1.418(7) . ?
C15 C16 1.426(6) . ?
C1 C14 1.402(6) . ?
C1 C2 1.429(6) . ?
C14 C13 1.379(7) . ?
C14 C17 1.492(6) . ?
C23 C28 1.367(7) . ?
C23 C24 1.382(6) . ?
C17 C18 1.369(7) . ?
C17 C22 1.384(6) . ?
C20 C19 1.370(7) . ?
C20 C21 1.374(7) . ?
C16 C4 1.403(7) . ?
C16 C8 1.420(7) . ?
C24 C25 1.379(7) . ?
C24 H24 0.9300 . ?
C11 C12 1.387(7) . ?
C11 C10 1.427(7) . ?
C2 C3 1.346(7) . ?
C2 H2 0.9300 . ?
C21 C22 1.360(7) . ?
C21 H21 0.9300 . ?
C4 C3 1.408(7) . ?
C4 C5 1.410(7) . ?
C3 H3 0.9300 . ?
C8 C9 1.394(9) . ?
C8 C7 1.401(9) . ?
C25 C26 1.360(7) . ?
C25 H25 0.9300 . ?
C18 C19 1.382(7) . ?
C18 H18 0.9300 . ?
C28 C27 1.385(7) . ?
C28 H28 0.9300 . ?
C22 H22 0.9300 . ?
C13 C12 1.375(7) . ?
C13 H13 0.9300 . ?
C19 H19 0.9300 . ?
C12 H12 0.9300 . ?
C10 C9 1.359(10) . ?
C10 H10 0.9300 . ?
C26 C27 1.365(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C7 C6 1.366(11) . ?
C7 H7 0.9300 . ?
C6 C5 1.379(11) . ?
C6 H6 0.9300 . ?
C9 H9 0.9300 . ?
C5 H5 0.9300 . ?

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 120.1(2) . . ?
O2 S1 C23 108.8(2) . . ?
O1 S1 C23 108.0(2) . . ?
O2 S1 C20 107.4(2) . . ?
O1 S1 C20 107.1(2) . . ?
C23 S1 C20 104.3(2) . . ?
C1 C15 C11 119.8(4) . . ?
C1 C15 C16 120.1(4) . . ?
C11 C15 C16 120.0(4) . . ?
C14 C1 C15 119.6(4) . . ?
C14 C1 C2 122.7(4) . . ?
C15 C1 C2 117.8(4) . . ?
C13 C14 C1 119.4(4) . . ?
C13 C14 C17 119.2(4) . . ?
C1 C14 C17 121.4(4) . . ?
C28 C23 C24 121.1(4) . . ?
C28 C23 S1 120.0(4) . . ?
C24 C23 S1 118.9(3) . . ?
C18 C17 C22 117.5(4) . . ?
C18 C17 C14 121.0(4) . . ?
C22 C17 C14 121.5(4) . . ?
C19 C20 C21 119.7(4) . . ?
C19 C20 S1 119.5(4) . . ?
C21 C20 S1 120.8(4) . . ?
C4 C16 C8 120.7(5) . . ?
C4 C16 C15 120.0(4) . . ?
C8 C16 C15 119.3(5) . . ?
C25 C24 C23 118.8(4) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C12 C11 C15 118.7(4) . . ?
C12 C11 C10 122.7(5) . . ?
C15 C11 C10 118.6(5) . . ?
C3 C2 C1 121.6(5) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C16 C4 C3 118.6(4) . . ?
C16 C4 C5 119.0(5) . . ?
C3 C4 C5 122.3(6) . . ?
C2 C3 C4 121.8(5) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C9 C8 C7 122.8(6) . . ?
C9 C8 C16 119.1(6) . . ?
C7 C8 C16 118.0(7) . . ?
C26 C25 C24 120.3(5) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C17 C18 C19 121.9(5) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C23 C28 C27 118.9(5) . . ?
C23 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C21 C22 C17 121.5(5) . . ?
C21 C22 H22 119.2 . . ?
C17 C22 H22 119.2 . . ?
C12 C13 C14 121.5(5) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C20 C19 C18 119.2(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C9 C10 C11 120.4(6) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C25 C26 C27 120.6(5) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C28 120.2(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C6 C7 C8 121.0(6) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C6 C5 121.7(6) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C10 C9 C8 122.5(5) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C6 C5 C4 119.6(7) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.066
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran/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_crystal-G
_database_code_depnum_ccdc_archive 'CCDC 1969334'
loop_
_audit_author_name
_audit_author_address
'Wenzhe Jiang'
;Jilin University
China
;
_audit_update_record             
;
2019-12-02 deposited with the CCDC.	2020-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        1-(4-(phenylsulfonyl)phenyl)pyrene
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H18 O2 S'
_chemical_formula_sum            'C28 H18 O2 S'
_chemical_formula_weight         418.48

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   14.6795(5)
_cell_length_b                   9.4501(3)
_cell_length_c                   15.2127(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.0320(10)
_cell_angle_gamma                90.00
_cell_volume                     2055.99(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7933
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1054
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8781
_exptl_absorpt_correction_T_max  0.9107
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23657
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4624
_reflns_number_gt                3061
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker D8 Venture'
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_reduction        'Bruker D8 Venture'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0465P)²+0.9518P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4624
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1301
_refine_ls_wR_factor_gt          0.1099
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.88268(17) 0.6089(3) 0.35412(16) 0.0534(6) Uani 1 1 d . . .
H1 H 0.8541 0.5205 0.3472 0.064 Uiso 1 1 calc R . .
C2 C 0.97491(17) 0.6197(3) 0.40073(17) 0.0584(7) Uani 1 1 d . . .
H2 H 1.0071 0.5386 0.4246 0.070 Uiso 1 1 calc R . .
C3 C 1.01992(16) 0.7491(3) 0.41243(15) 0.0516(6) Uani 1 1 d . . .
C4 C 1.11520(18) 0.7655(4) 0.46305(18) 0.0677(8) Uani 1 1 d . . .
H4 H 1.1482 0.6860 0.4887 0.081 Uiso 1 1 calc R . .
C5 C 1.15708(17) 0.8918(4) 0.47396(18) 0.0692(8) Uani 1 1 d . . .
H5 H 1.2179 0.8984 0.5085 0.083 Uiso 1 1 calc R . .
C6 C 1.11127(16) 1.0167(3) 0.43422(15) 0.0552(6) Uani 1 1 d . . .
C7 C 1.15373(18) 1.1497(3) 0.44296(18) 0.0653(8) Uani 1 1 d . . .
H7 H 1.2139 1.1591 0.4784 0.078 Uiso 1 1 calc R . .
C8 C 1.10908(19) 1.2666(3) 0.40074(19) 0.0692(8) Uani 1 1 d . . .
H8 H 1.1394 1.3537 0.4073 0.083 Uiso 1 1 calc R . .
C9 C 1.01933(18) 1.2559(3) 0.34854(18) 0.0621(7) Uani 1 1 d . . .
H9 H 0.9901 1.3354 0.3190 0.074 Uiso 1 1 calc R . .
C10 C 0.97192(16) 1.1265(3) 0.33970(15) 0.0494(6) Uani 1 1 d . . .
C11 C 0.87785(17) 1.1114(3) 0.28838(16) 0.0536(6) Uani 1 1 d . . .
H11 H 0.8472 1.1898 0.2585 0.064 Uiso 1 1 calc R . .
C12 C 0.83257(15) 0.9864(2) 0.28234(15) 0.0484(6) Uani 1 1 d . . .
H12 H 0.7710 0.9816 0.2495 0.058 Uiso 1 1 calc R . .
C13 C 0.87620(14) 0.8609(2) 0.32484(13) 0.0394(5) Uani 1 1 d . . .
C14 C 0.97115(14) 0.8714(2) 0.37370(14) 0.0422(5) Uani 1 1 d . . .
C15 C 1.01756(14) 1.0048(3) 0.38240(14) 0.0451(5) Uani 1 1 d . . .
C16 C 0.83162(15) 0.7277(2) 0.31727(14) 0.0418(5) Uani 1 1 d . . .
C17 C 0.73155(14) 0.7088(2) 0.27052(14) 0.0392(5) Uani 1 1 d . . .
C18 C 0.66139(15) 0.7903(2) 0.29432(14) 0.0449(5) Uani 1 1 d . . .
H18 H 0.6773 0.8582 0.3394 0.054 Uiso 1 1 calc R . .
C19 C 0.56871(15) 0.7713(2) 0.25175(14) 0.0458(5) Uani 1 1 d . . .
H19 H 0.5224 0.8249 0.2688 0.055 Uiso 1 1 calc R . .
C20 C 0.54497(14) 0.6718(2) 0.18345(14) 0.0409(5) Uani 1 1 d . . .
C21 C 0.61304(16) 0.5894(2) 0.15869(15) 0.0476(5) Uani 1 1 d . . .
H21 H 0.5968 0.5232 0.1126 0.057 Uiso 1 1 calc R . .
C22 C 0.70544(16) 0.6069(2) 0.20329(15) 0.0460(5) Uani 1 1 d . . .
H22 H 0.7510 0.5495 0.1881 0.055 Uiso 1 1 calc R . .
C23 C 0.39996(14) 0.7993(2) 0.05590(14) 0.0430(5) Uani 1 1 d . . .
C24 C 0.42336(18) 0.7979(3) -0.02711(15) 0.0562(6) Uani 1 1 d . . .
H24 H 0.4540 0.7205 -0.0448 0.067 Uiso 1 1 calc R . .
C25 C 0.4005(2) 0.9137(3) -0.08346(17) 0.0657(7) Uani 1 1 d . . .
H25 H 0.4152 0.9139 -0.1398 0.079 Uiso 1 1 calc R . .
C26 C 0.35633(19) 1.0281(3) -0.05649(17) 0.0646(7) Uani 1 1 d . . .
H26 H 0.3414 1.1057 -0.0946 0.078 Uiso 1 1 calc R . .
C27 C 0.3340(2) 1.0291(3) 0.02621(18) 0.0684(8) Uani 1 1 d . . .
H27 H 0.3042 1.1073 0.0440 0.082 Uiso 1 1 calc R . .
C28 C 0.35551(17) 0.9139(3) 0.08327(16) 0.0580(6) Uani 1 1 d . . .
H28 H 0.3402 0.9140 0.1394 0.070 Uiso 1 1 calc R . .
O1 O 0.41945(12) 0.52518(18) 0.07231(12) 0.0652(5) Uani 1 1 d . . .
O2 O 0.37133(11) 0.6610(2) 0.19392(11) 0.0671(5) Uani 1 1 d . . .
S1 S 0.42653(4) 0.65057(7) 0.12759(4) 0.04979(18) Uani 1 1 d . . .


_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
C1 C2 1.383(3) . ?
C1 C16 1.395(3) . ?
C2 C3 1.382(4) . ?
C3 C14 1.416(3) . ?
C3 C4 1.445(3) . ?
C4 C5 1.336(4) . ?
C5 C6 1.424(4) . ?
C6 C7 1.396(4) . ?
C6 C15 1.427(3) . ?
C7 C8 1.368(4) . ?
C8 C9 1.380(4) . ?
C9 C10 1.398(3) . ?
C10 C15 1.413(3) . ?
C10 C11 1.432(3) . ?
C11 C12 1.348(3) . ?
C12 C13 1.432(3) . ?
C13 C16 1.411(3) . ?
C13 C14 1.428(3) . ?
C14 C15 1.425(3) . ?
C16 C17 1.491(3) . ?
C17 C22 1.394(3) . ?
C17 C18 1.397(3) . ?
C18 C19 1.380(3) . ?
C19 C20 1.386(3) . ?
C20 C21 1.384(3) . ?
C20 S1 1.766(2) . ?
C21 C22 1.383(3) . ?
C23 C28 1.377(3) . ?
C23 C24 1.381(3) . ?
C23 S1 1.768(2) . ?
C24 C25 1.384(3) . ?
C25 C26 1.370(4) . ?
C26 C27 1.370(4) . ?
C27 C28 1.383(4) . ?
O1 S1 1.4432(18) . ?
O2 S1 1.4328(17) . ?

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
C2 C1 C16 121.4(2) . . ?
C3 C2 C1 121.0(2) . . ?
C2 C3 C14 119.1(2) . . ?
C2 C3 C4 122.7(2) . . ?
C14 C3 C4 118.2(2) . . ?
C5 C4 C3 121.7(3) . . ?
C4 C5 C6 121.9(2) . . ?
C7 C6 C5 123.2(2) . . ?
C7 C6 C15 118.5(3) . . ?
C5 C6 C15 118.3(2) . . ?
C8 C7 C6 121.7(2) . . ?
C7 C8 C9 120.3(3) . . ?
C8 C9 C10 120.6(3) . . ?
C9 C10 C15 119.6(2) . . ?
C9 C10 C11 122.5(2) . . ?
C15 C10 C11 117.9(2) . . ?
C12 C11 C10 121.6(2) . . ?
C11 C12 C13 122.1(2) . . ?
C16 C13 C14 119.00(19) . . ?
C16 C13 C12 123.39(18) . . ?
C14 C13 C12 117.5(2) . . ?
C3 C14 C15 119.8(2) . . ?
C3 C14 C13 120.2(2) . . ?
C15 C14 C13 120.0(2) . . ?
C10 C15 C14 120.69(19) . . ?
C10 C15 C6 119.2(2) . . ?
C14 C15 C6 120.1(2) . . ?
C1 C16 C13 119.2(2) . . ?
C1 C16 C17 118.5(2) . . ?
C13 C16 C17 122.30(19) . . ?
C22 C17 C18 118.28(19) . . ?
C22 C17 C16 120.72(19) . . ?
C18 C17 C16 120.98(19) . . ?
C19 C18 C17 120.8(2) . . ?
C18 C19 C20 119.6(2) . . ?
C21 C20 C19 120.69(19) . . ?
C21 C20 S1 119.87(16) . . ?
C19 C20 S1 119.44(17) . . ?
C22 C21 C20 119.2(2) . . ?
C21 C22 C17 121.3(2) . . ?
C28 C23 C24 121.1(2) . . ?
C28 C23 S1 119.52(17) . . ?
C24 C23 S1 119.41(19) . . ?
C23 C24 C25 118.9(2) . . ?
C26 C25 C24 120.2(2) . . ?
C25 C26 C27 120.5(3) . . ?
C26 C27 C28 120.2(3) . . ?
C23 C28 C27 119.1(2) . . ?
O2 S1 O1 119.28(11) . . ?
O2 S1 C20 107.76(10) . . ?
O1 S1 C20 107.89(11) . . ?
O2 S1 C23 107.38(11) . . ?
O1 S1 C23 108.44(10) . . ?
C20 S1 C23 105.25(10) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.043
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/methanol'
_exptl_crystal_preparation       Luminescent
