# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_ta
_database_code_depnum_ccdc_archive 'CCDC 1836801'
_audit_update_record             
;
2018-04-13 deposited with the CCDC.
2018-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        thianthrene
_chemical_name_common            ?
_chemical_melting_point          429
_chemical_formula_moiety         'C12 H8 S2'
_chemical_formula_sum            'C12 H8 S2'
_chemical_formula_weight         216.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.941(2)
_cell_length_b                   6.1614(12)
_cell_length_c                   14.500(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.93(3)
_cell_angle_gamma                90.00
_cell_volume                     1003.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7834
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9401
_exptl_absorpt_correction_T_max  0.9534
_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_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8916
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2294
_reflns_number_gt                1997
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97

_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)+(0.0538P)²+0.2206P] 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         2294
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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 0.34915(13) 0.3157(3) 0.51194(11) 0.0360(3) Uani 1 1 d . . .
C2 C 0.46543(15) 0.2642(3) 0.57024(11) 0.0433(4) Uani 1 1 d . . .
H2 H 0.4995 0.1345 0.5603 0.052 Uiso 1 1 calc R . .
C3 C 0.53025(15) 0.4057(3) 0.64277(12) 0.0481(4) Uani 1 1 d . . .
H3 H 0.6075 0.3699 0.6819 0.058 Uiso 1 1 calc R . .
C4 C 0.48115(17) 0.5995(3) 0.65753(12) 0.0506(4) Uani 1 1 d . . .
H4 H 0.5255 0.6940 0.7063 0.061 Uiso 1 1 calc R . .
C5 C 0.36608(16) 0.6540(3) 0.59998(12) 0.0453(4) Uani 1 1 d . . .
H5 H 0.3335 0.7855 0.6097 0.054 Uiso 1 1 calc R . .
C6 C 0.29898(13) 0.5115(3) 0.52729(11) 0.0355(3) Uani 1 1 d . . .
C7 C 0.15200(12) 0.5106(2) 0.33756(11) 0.0340(3) Uani 1 1 d . . .
C8 C 0.10020(14) 0.6514(3) 0.25955(12) 0.0427(4) Uani 1 1 d . . .
H8 H 0.0703 0.7845 0.2706 0.051 Uiso 1 1 calc R . .
C9 C 0.09316(16) 0.5933(3) 0.16551(13) 0.0523(5) Uani 1 1 d . . .
H9 H 0.0560 0.6852 0.1131 0.063 Uiso 1 1 calc R . .
C10 C 0.14128(16) 0.3990(4) 0.14928(13) 0.0544(5) Uani 1 1 d . . .
H10 H 0.1364 0.3607 0.0860 0.065 Uiso 1 1 calc R . .
C11 C 0.19689(15) 0.2605(3) 0.22697(12) 0.0464(4) Uani 1 1 d . . .
H11 H 0.2312 0.1320 0.2159 0.056 Uiso 1 1 calc R . .
C12 C 0.20136(13) 0.3143(3) 0.32171(11) 0.0359(3) Uani 1 1 d . . .
S1 S 0.26655(4) 0.13239(6) 0.41971(3) 0.04538(14) Uani 1 1 d . . .
S2 S 0.15059(3) 0.57878(7) 0.45583(3) 0.04111(14) 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 1.394(2) . ?
C1 C6 1.398(2) . ?
C1 S1 1.7713(16) . ?
C2 C3 1.382(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(2) . ?
C5 H5 0.9300 . ?
C6 S2 1.7703(17) . ?
C7 C8 1.392(2) . ?
C7 C12 1.398(2) . ?
C7 S2 1.7714(16) . ?
C8 C9 1.384(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.396(2) . ?
C11 H11 0.9300 . ?
C12 S1 1.7683(16) . ?

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 C6 119.47(14) . . ?
C2 C1 S1 119.74(13) . . ?
C6 C1 S1 120.78(12) . . ?
C3 C2 C1 120.12(16) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.45(16) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.25(16) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.93(16) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 119.76(15) . . ?
C5 C6 S2 119.79(13) . . ?
C1 C6 S2 120.45(12) . . ?
C8 C7 C12 120.07(14) . . ?
C8 C7 S2 119.37(12) . . ?
C12 C7 S2 120.53(12) . . ?
C9 C8 C7 120.00(16) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.16(17) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.36(16) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 120.00(16) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 119.33(15) . . ?
C11 C12 S1 119.95(13) . . ?
C7 C12 S1 120.72(12) . . ?
C12 S1 C1 100.49(8) . . ?
C6 S2 C7 99.97(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.2(2) . . . . ?
S1 C1 C2 C3 -179.59(12) . . . . ?
C1 C2 C3 C4 -0.6(2) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C1 -1.0(2) . . . . ?
C4 C5 C6 S2 178.47(13) . . . . ?
C2 C1 C6 C5 0.7(2) . . . . ?
S1 C1 C6 C5 -179.57(12) . . . . ?
C2 C1 C6 S2 -178.86(12) . . . . ?
S1 C1 C6 S2 0.92(18) . . . . ?
C12 C7 C8 C9 2.6(2) . . . . ?
S2 C7 C8 C9 -175.46(13) . . . . ?
C7 C8 C9 C10 -2.3(3) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C9 C10 C11 C12 1.9(3) . . . . ?
C10 C11 C12 C7 -1.6(2) . . . . ?
C10 C11 C12 S1 177.28(13) . . . . ?
C8 C7 C12 C11 -0.7(2) . . . . ?
S2 C7 C12 C11 177.37(12) . . . . ?
C8 C7 C12 S1 -179.52(11) . . . . ?
S2 C7 C12 S1 -1.46(17) . . . . ?
C11 C12 S1 C1 137.46(13) . . . . ?
C7 C12 S1 C1 -43.71(13) . . . . ?
C2 C1 S1 C12 -136.16(13) . . . . ?
C6 C1 S1 C12 44.06(14) . . . . ?
C5 C6 S2 C7 134.76(13) . . . . ?
C1 C6 S2 C7 -45.73(13) . . . . ?
C8 C7 S2 C6 -135.83(12) . . . . ?
C12 C7 S2 C6 46.10(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.053
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and methanol'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1838721'
_audit_update_record             
;
2018-04-21 deposited with the CCDC.
2018-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        1,2'-bithianthrene
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H14 S4'
_chemical_formula_sum            'C24 H14 S4'
_chemical_formula_weight         430.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   23.376(5)
_cell_length_b                   6.0798(12)
_cell_length_c                   14.364(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.514(5)
_cell_angle_gamma                90.00
_cell_volume                     2013.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    13913
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9403
_exptl_absorpt_correction_T_max  0.9536
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14316
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         0.88
_diffrn_reflns_theta_max         28.22
_reflns_number_total             4942
_reflns_number_gt                2987
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0496P)²+0.2417P] 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         4942
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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 0.42541(10) 0.5139(4) 0.27714(18) 0.0335(6) Uani 1 1 d . . .
C2 C 0.45056(11) 0.6607(4) 0.22141(19) 0.0390(6) Uani 1 1 d . . .
H2 H 0.4652 0.7944 0.2464 0.047 Uiso 1 1 calc R . .
C3 C 0.45375(12) 0.6075(5) 0.1294(2) 0.0475(7) Uani 1 1 d . . .
H3 H 0.4722 0.7026 0.0932 0.057 Uiso 1 1 calc R . .
C4 C 0.42991(12) 0.4151(5) 0.0902(2) 0.0495(8) Uani 1 1 d . . .
H4 H 0.4319 0.3815 0.0276 0.059 Uiso 1 1 calc R . .
C5 C 0.40286(12) 0.2708(5) 0.1443(2) 0.0481(7) Uani 1 1 d . . .
H5 H 0.3859 0.1424 0.1175 0.058 Uiso 1 1 calc R . .
C6 C 0.40123(11) 0.3188(4) 0.23833(19) 0.0362(6) Uani 1 1 d . . .
C7 C 0.33490(12) 0.2895(4) 0.37822(19) 0.0370(6) Uani 1 1 d . . .
C8 C 0.28206(12) 0.2195(5) 0.3999(2) 0.0441(7) Uani 1 1 d . . .
H8 H 0.2665 0.0854 0.3771 0.053 Uiso 1 1 calc R . .
C9 C 0.25264(13) 0.3483(5) 0.4550(2) 0.0455(7) Uani 1 1 d . . .
H9 H 0.2181 0.2971 0.4712 0.055 Uiso 1 1 calc R . .
C10 C 0.27362(11) 0.5536(4) 0.48684(18) 0.0383(6) Uani 1 1 d . . .
C11 C 0.32655(11) 0.6213(4) 0.46541(17) 0.0362(6) Uani 1 1 d . . .
H11 H 0.3412 0.7582 0.4862 0.043 Uiso 1 1 calc R . .
C12 C 0.35816(11) 0.4894(4) 0.41364(17) 0.0335(6) Uani 1 1 d . . .
C13 C 0.24134(12) 0.7062(5) 0.54062(19) 0.0398(6) Uani 1 1 d . . .
C14 C 0.18364(11) 0.7665(4) 0.50688(18) 0.0379(6) Uani 1 1 d . . .
C15 C 0.15578(11) 0.9190(5) 0.5571(2) 0.0428(7) Uani 1 1 d . . .
C16 C 0.18505(13) 1.0118(6) 0.6393(2) 0.0563(9) Uani 1 1 d . . .
H16 H 0.1670 1.1170 0.6714 0.068 Uiso 1 1 calc R . .
C17 C 0.24095(14) 0.9476(6) 0.6733(2) 0.0661(10) Uani 1 1 d . . .
H17 H 0.2602 1.0061 0.7297 0.079 Uiso 1 1 calc R . .
C18 C 0.26848(13) 0.7979(6) 0.6246(2) 0.0563(9) Uani 1 1 d . . .
H18 H 0.3064 0.7570 0.6487 0.068 Uiso 1 1 calc R . .
C19 C 0.10960(12) 0.8851(5) 0.3467(2) 0.0443(7) Uani 1 1 d . . .
C20 C 0.10711(13) 0.9157(6) 0.2509(2) 0.0564(8) Uani 1 1 d . . .
H20 H 0.1275 0.8215 0.2171 0.068 Uiso 1 1 calc R . .
C21 C 0.07479(15) 1.0843(6) 0.2049(3) 0.0673(10) Uani 1 1 d . . .
H21 H 0.0719 1.1001 0.1399 0.081 Uiso 1 1 calc R . .
C22 C 0.04679(14) 1.2295(6) 0.2555(3) 0.0649(10) Uani 1 1 d . . .
H22 H 0.0252 1.3441 0.2244 0.078 Uiso 1 1 calc R . .
C23 C 0.05027(13) 1.2074(5) 0.3516(3) 0.0557(8) Uani 1 1 d . . .
H23 H 0.0323 1.3092 0.3855 0.067 Uiso 1 1 calc R . .
C24 C 0.08091(11) 1.0315(5) 0.3979(2) 0.0446(7) Uani 1 1 d . . .
S1 S 0.42821(3) 0.57383(12) 0.39776(5) 0.03922(19) Uani 1 1 d . . .
S2 S 0.37272(3) 0.12099(12) 0.30825(5) 0.0471(2) Uani 1 1 d . . .
S3 S 0.08206(3) 0.98914(16) 0.51949(6) 0.0575(2) Uani 1 1 d . . .
S4 S 0.14627(4) 0.65357(13) 0.40066(6) 0.0532(2) 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 C6 1.391(3) . ?
C1 C2 1.392(3) . ?
C1 S1 1.761(3) . ?
C2 C3 1.375(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9300 . ?
C6 S2 1.766(3) . ?
C7 C8 1.390(4) . ?
C7 C12 1.393(4) . ?
C7 S2 1.771(3) . ?
C8 C9 1.375(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.391(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(4) . ?
C10 C13 1.490(4) . ?
C11 C12 1.387(3) . ?
C11 H11 0.9300 . ?
C12 S1 1.766(3) . ?
C13 C18 1.385(4) . ?
C13 C14 1.404(4) . ?
C14 C15 1.399(4) . ?
C14 S4 1.767(3) . ?
C15 C16 1.384(4) . ?
C15 S3 1.771(3) . ?
C16 C17 1.374(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.381(4) . ?
C19 C24 1.395(4) . ?
C19 S4 1.760(3) . ?
C20 C21 1.376(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.393(4) . ?
C23 H23 0.9300 . ?
C24 S3 1.761(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 119.9(2) . . ?
C6 C1 S1 121.2(2) . . ?
C2 C1 S1 118.8(2) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 S2 118.9(2) . . ?
C1 C6 S2 121.3(2) . . ?
C8 C7 C12 119.5(2) . . ?
C8 C7 S2 119.7(2) . . ?
C12 C7 S2 120.7(2) . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 121.2(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 118.2(2) . . ?
C11 C10 C13 118.5(2) . . ?
C9 C10 C13 123.2(2) . . ?
C10 C11 C12 121.4(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C7 119.3(2) . . ?
C11 C12 S1 119.2(2) . . ?
C7 C12 S1 121.4(2) . . ?
C18 C13 C14 118.1(3) . . ?
C18 C13 C10 120.3(3) . . ?
C14 C13 C10 121.6(2) . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 S4 119.8(2) . . ?
C13 C14 S4 120.4(2) . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 S3 118.7(2) . . ?
C14 C15 S3 121.0(2) . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C13 121.7(3) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
C20 C19 C24 119.7(3) . . ?
C20 C19 S4 118.9(2) . . ?
C24 C19 S4 121.3(2) . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C19 119.5(3) . . ?
C23 C24 S3 120.5(2) . . ?
C19 C24 S3 120.0(2) . . ?
C1 S1 C12 100.51(12) . . ?
C6 S2 C7 101.51(12) . . ?
C24 S3 C15 101.07(13) . . ?
C19 S4 C14 101.81(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -3.0(4) . . . . ?
S1 C1 C2 C3 173.8(2) . . . . ?
C1 C2 C3 C4 3.1(4) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
C4 C5 C6 C1 1.7(4) . . . . ?
C4 C5 C6 S2 -174.1(2) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
S1 C1 C6 C5 -176.1(2) . . . . ?
C2 C1 C6 S2 176.26(19) . . . . ?
S1 C1 C6 S2 -0.5(3) . . . . ?
C12 C7 C8 C9 0.8(4) . . . . ?
S2 C7 C8 C9 179.3(2) . . . . ?
C7 C8 C9 C10 2.7(4) . . . . ?
C8 C9 C10 C11 -3.0(4) . . . . ?
C8 C9 C10 C13 175.4(3) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C13 C10 C11 C12 -178.5(2) . . . . ?
C10 C11 C12 C7 3.4(4) . . . . ?
C10 C11 C12 S1 -174.3(2) . . . . ?
C8 C7 C12 C11 -3.8(4) . . . . ?
S2 C7 C12 C11 177.72(19) . . . . ?
C8 C7 C12 S1 173.9(2) . . . . ?
S2 C7 C12 S1 -4.6(3) . . . . ?
C11 C10 C13 C18 -52.3(4) . . . . ?
C9 C10 C13 C18 129.3(3) . . . . ?
C11 C10 C13 C14 125.8(3) . . . . ?
C9 C10 C13 C14 -52.6(4) . . . . ?
C18 C13 C14 C15 1.3(4) . . . . ?
C10 C13 C14 C15 -176.7(3) . . . . ?
C18 C13 C14 S4 -179.4(2) . . . . ?
C10 C13 C14 S4 2.5(4) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
S4 C14 C15 C16 -178.7(2) . . . . ?
C13 C14 C15 S3 -177.1(2) . . . . ?
S4 C14 C15 S3 3.7(3) . . . . ?
C14 C15 C16 C17 -2.3(5) . . . . ?
S3 C15 C16 C17 175.4(3) . . . . ?
C15 C16 C17 C18 2.2(5) . . . . ?
C16 C17 C18 C13 -0.2(5) . . . . ?
C14 C13 C18 C17 -1.5(5) . . . . ?
C10 C13 C18 C17 176.6(3) . . . . ?
C24 C19 C20 C21 -2.5(5) . . . . ?
S4 C19 C20 C21 174.6(3) . . . . ?
C19 C20 C21 C22 2.9(5) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
C21 C22 C23 C24 -2.2(5) . . . . ?
C22 C23 C24 C19 2.5(4) . . . . ?
C22 C23 C24 S3 -175.8(2) . . . . ?
C20 C19 C24 C23 -0.2(4) . . . . ?
S4 C19 C24 C23 -177.2(2) . . . . ?
C20 C19 C24 S3 178.1(2) . . . . ?
S4 C19 C24 S3 1.2(3) . . . . ?
C6 C1 S1 C12 -43.1(2) . . . . ?
C2 C1 S1 C12 140.1(2) . . . . ?
C11 C12 S1 C1 -136.4(2) . . . . ?
C7 C12 S1 C1 46.0(2) . . . . ?
C5 C6 S2 C7 -141.8(2) . . . . ?
C1 C6 S2 C7 42.5(2) . . . . ?
C8 C7 S2 C6 141.9(2) . . . . ?
C12 C7 S2 C6 -39.6(2) . . . . ?
C23 C24 S3 C15 -138.2(2) . . . . ?
C19 C24 S3 C15 43.4(3) . . . . ?
C16 C15 S3 C24 136.0(3) . . . . ?
C14 C15 S3 C24 -46.3(3) . . . . ?
C20 C19 S4 C14 138.6(2) . . . . ?
C24 C19 S4 C14 -44.4(3) . . . . ?
C15 C14 S4 C19 41.2(3) . . . . ?
C13 C14 S4 C19 -138.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.22
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.057
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichlomethane and methanol'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lhc-22
_database_code_depnum_ccdc_archive 'CCDC 1838722'
_audit_update_record             
;
2018-04-21 deposited with the CCDC.
2018-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        1,1'-bithianthrene
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H14 S4'
_chemical_formula_sum            'C24 H14 S4'
_chemical_formula_weight         430.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.151(2)
_cell_length_b                   10.193(2)
_cell_length_c                   21.148(4)
_cell_angle_alpha                97.15(3)
_cell_angle_beta                 97.60(3)
_cell_angle_gamma                111.09(3)
_cell_volume                     1988.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14318
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9308
_exptl_absorpt_correction_T_max  0.9441
_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_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19334
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8968
_reflns_number_gt                5781
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97

_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)+(0.0689P)²+4.0379P] 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         8968
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.2052
_refine_ls_wR_factor_gt          0.1902
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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
C1 C 0.5798(5) 0.2894(5) 0.7293(3) 0.0467(11) Uani 1 1 d . . .
C2 C 0.5876(6) 0.2517(7) 0.7900(3) 0.0629(15) Uani 1 1 d . . .
H2 H 0.5527 0.1557 0.7936 0.075 Uiso 1 1 calc R . .
C3 C 0.6461(7) 0.3546(8) 0.8444(3) 0.0705(17) Uani 1 1 d . . .
H3 H 0.6496 0.3284 0.8849 0.085 Uiso 1 1 calc R . .
C4 C 0.7010(7) 0.4990(7) 0.8401(3) 0.0673(16) Uani 1 1 d . . .
H4 H 0.7409 0.5690 0.8775 0.081 Uiso 1 1 calc R . .
C5 C 0.6952(6) 0.5367(6) 0.7798(3) 0.0525(12) Uani 1 1 d . . .
H5 H 0.7340 0.6327 0.7765 0.063 Uiso 1 1 calc R . .
C6 C 0.6323(5) 0.4333(5) 0.7243(2) 0.0431(10) Uani 1 1 d . . .
C7 C 0.6569(5) 0.3650(5) 0.5983(2) 0.0424(10) Uani 1 1 d . . .
C8 C 0.6086(5) 0.2193(5) 0.6037(2) 0.0487(12) Uani 1 1 d . . .
C9 C 0.6396(6) 0.1234(6) 0.5620(3) 0.0635(15) Uani 1 1 d . . .
H9 H 0.6095 0.0279 0.5664 0.076 Uiso 1 1 calc R . .
C10 C 0.7144(7) 0.1688(7) 0.5144(3) 0.0687(17) Uani 1 1 d . . .
H10 H 0.7327 0.1033 0.4858 0.082 Uiso 1 1 calc R . .
C11 C 0.7635(6) 0.3124(6) 0.5086(3) 0.0591(14) Uani 1 1 d . . .
H11 H 0.8157 0.3425 0.4765 0.071 Uiso 1 1 calc R . .
C12 C 0.7347(5) 0.4115(5) 0.5506(2) 0.0458(11) Uani 1 1 d . . .
C13 C 0.7799(5) 0.5639(6) 0.5418(2) 0.0479(11) Uani 1 1 d . . .
C14 C 0.7013(6) 0.6010(6) 0.4932(2) 0.0566(14) Uani 1 1 d . . .
H14 H 0.6223 0.5302 0.4652 0.068 Uiso 1 1 calc R . .
C15 C 0.7395(6) 0.7426(7) 0.4859(3) 0.0601(14) Uani 1 1 d . . .
H15 H 0.6848 0.7666 0.4540 0.072 Uiso 1 1 calc R . .
C16 C 0.8587(6) 0.8479(6) 0.5261(2) 0.0545(13) Uani 1 1 d . . .
H16 H 0.8831 0.9430 0.5217 0.065 Uiso 1 1 calc R . .
C17 C 0.9425(5) 0.8120(5) 0.5732(2) 0.0470(11) Uani 1 1 d . . .
C18 C 0.9043(5) 0.6715(5) 0.5815(2) 0.0431(10) Uani 1 1 d . . .
C19 C 1.0630(5) 0.7663(5) 0.7050(2) 0.0458(11) Uani 1 1 d . . .
C20 C 1.1085(5) 0.9072(5) 0.6957(2) 0.0480(11) Uani 1 1 d . . .
C21 C 1.1616(6) 1.0189(6) 0.7488(3) 0.0586(13) Uani 1 1 d . . .
H21 H 1.1901 1.1132 0.7429 0.070 Uiso 1 1 calc R . .
C22 C 1.1717(7) 0.9879(8) 0.8111(3) 0.0697(16) Uani 1 1 d . . .
H22 H 1.2101 1.0623 0.8469 0.084 Uiso 1 1 calc R . .
C23 C 1.1261(6) 0.8499(7) 0.8204(3) 0.0652(15) Uani 1 1 d . . .
H23 H 1.1329 0.8307 0.8623 0.078 Uiso 1 1 calc R . .
C24 C 1.0699(6) 0.7385(7) 0.7678(3) 0.0584(14) Uani 1 1 d . . .
H24 H 1.0364 0.6444 0.7743 0.070 Uiso 1 1 calc R . .
C25 C 0.3109(5) 0.0912(5) 0.2282(2) 0.0460(11) Uani 1 1 d . . .
C26 C 0.2673(7) 0.1032(6) 0.2875(3) 0.0629(15) Uani 1 1 d . . .
H26 H 0.1700 0.0675 0.2893 0.075 Uiso 1 1 calc R . .
C27 C 0.3691(8) 0.1685(7) 0.3438(3) 0.0655(16) Uani 1 1 d . . .
H27 H 0.3399 0.1767 0.3834 0.079 Uiso 1 1 calc R . .
C28 C 0.5115(7) 0.2207(6) 0.3416(3) 0.0626(15) Uani 1 1 d . . .
H28 H 0.5788 0.2624 0.3800 0.075 Uiso 1 1 calc R . .
C29 C 0.5580(6) 0.2129(5) 0.2832(2) 0.0525(12) Uani 1 1 d . . .
H29 H 0.6554 0.2526 0.2818 0.063 Uiso 1 1 calc R . .
C30 C 0.4561(5) 0.1441(5) 0.2262(2) 0.0424(10) Uani 1 1 d . . .
C31 C 0.3959(5) 0.1573(5) 0.0970(2) 0.0422(10) Uani 1 1 d . . .
C32 C 0.2498(5) 0.1077(5) 0.0996(2) 0.0488(12) Uani 1 1 d . . .
C33 C 0.1560(6) 0.1333(6) 0.0543(3) 0.0669(16) Uani 1 1 d . . .
H33 H 0.0593 0.1050 0.0571 0.080 Uiso 1 1 calc R . .
C34 C 0.2061(8) 0.2013(7) 0.0044(3) 0.0762(19) Uani 1 1 d . . .
H34 H 0.1415 0.2149 -0.0271 0.091 Uiso 1 1 calc R . .
C35 C 0.3498(7) 0.2493(6) 0.0006(3) 0.0672(16) Uani 1 1 d . . .
H35 H 0.3815 0.2946 -0.0332 0.081 Uiso 1 1 calc R . .
C36 C 0.4478(5) 0.2296(5) 0.0479(2) 0.0470(11) Uani 1 1 d . . .
C37 C 0.6044(6) 0.2782(5) 0.0441(2) 0.0478(12) Uani 1 1 d . . .
C38 C 0.6540(7) 0.1987(6) 0.0024(2) 0.0599(15) Uani 1 1 d . . .
H38 H 0.5887 0.1150 -0.0246 0.072 Uiso 1 1 calc R . .
C39 C 0.7975(8) 0.2410(6) 0.0002(3) 0.0667(17) Uani 1 1 d . . .
H39 H 0.8283 0.1845 -0.0274 0.080 Uiso 1 1 calc R . .
C40 C 0.8960(6) 0.3654(6) 0.0382(3) 0.0563(13) Uani 1 1 d . . .
H40 H 0.9933 0.3926 0.0372 0.068 Uiso 1 1 calc R . .
C41 C 0.8482(6) 0.4511(5) 0.0786(2) 0.0461(11) Uani 1 1 d . . .
C42 C 0.7035(5) 0.4073(5) 0.0823(2) 0.0404(10) Uani 1 1 d . . .
C43 C 0.7798(5) 0.5813(5) 0.2022(2) 0.0406(10) Uani 1 1 d . . .
C44 C 0.9260(5) 0.6306(5) 0.1963(2) 0.0449(11) Uani 1 1 d . . .
C45 C 1.0317(6) 0.6915(6) 0.2515(3) 0.0562(13) Uani 1 1 d . . .
H45 H 1.1281 0.7244 0.2481 0.067 Uiso 1 1 calc R . .
C46 C 0.9938(7) 0.7034(6) 0.3115(3) 0.0659(16) Uani 1 1 d . . .
H46 H 1.0656 0.7473 0.3483 0.079 Uiso 1 1 calc R . .
C47 C 0.8523(7) 0.6516(6) 0.3182(3) 0.0632(15) Uani 1 1 d . . .
H47 H 0.8291 0.6584 0.3592 0.076 Uiso 1 1 calc R . .
C48 C 0.7432(6) 0.5886(5) 0.2630(2) 0.0504(12) Uani 1 1 d . . .
H48 H 0.6472 0.5521 0.2671 0.060 Uiso 1 1 calc R . .
S1 S 0.49613(15) 0.15381(14) 0.65914(8) 0.0615(4) Uani 1 1 d . . .
S2 S 0.61279(14) 0.48782(13) 0.64859(6) 0.0482(3) Uani 1 1 d . . .
S3 S 1.00954(14) 0.62157(14) 0.63930(7) 0.0540(3) Uani 1 1 d . . .
S4 S 1.10442(15) 0.94946(15) 0.61726(7) 0.0583(4) Uani 1 1 d . . .
S5 S 0.17940(14) 0.00321(15) 0.15700(8) 0.0632(4) Uani 1 1 d . . .
S6 S 0.51911(13) 0.12199(14) 0.15284(6) 0.0472(3) Uani 1 1 d . . .
S7 S 0.64059(13) 0.51390(14) 0.13299(6) 0.0482(3) Uani 1 1 d . . .
S8 S 0.97487(14) 0.62093(14) 0.11990(7) 0.0530(3) 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 1.386(7) . ?
C1 C6 1.392(7) . ?
C1 S1 1.773(6) . ?
C2 C3 1.358(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(7) . ?
C5 H5 0.9300 . ?
C6 S2 1.768(5) . ?
C7 C12 1.389(7) . ?
C7 C8 1.412(6) . ?
C7 S2 1.760(5) . ?
C8 C9 1.382(8) . ?
C8 S1 1.768(6) . ?
C9 C10 1.367(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.397(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.496(7) . ?
C13 C14 1.391(7) . ?
C13 C18 1.412(7) . ?
C14 C15 1.388(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.393(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(7) . ?
C17 S4 1.773(5) . ?
C18 S3 1.760(5) . ?
C19 C24 1.389(7) . ?
C19 C20 1.390(7) . ?
C19 S3 1.765(5) . ?
C20 C21 1.389(7) . ?
C20 S4 1.764(5) . ?
C21 C22 1.392(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.384(7) . ?
C25 C26 1.388(7) . ?
C25 S5 1.768(5) . ?
C26 C27 1.382(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.358(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.384(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.397(7) . ?
C29 H29 0.9300 . ?
C30 S6 1.774(5) . ?
C31 C32 1.396(7) . ?
C31 C36 1.399(7) . ?
C31 S6 1.768(5) . ?
C32 C33 1.376(7) . ?
C32 S5 1.767(6) . ?
C33 C34 1.386(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.379(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.400(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.502(7) . ?
C37 C38 1.386(7) . ?
C37 C42 1.401(7) . ?
C38 C39 1.372(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.369(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.398(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.389(7) . ?
C41 S8 1.771(5) . ?
C42 S7 1.770(5) . ?
C43 C48 1.385(7) . ?
C43 C44 1.414(7) . ?
C43 S7 1.765(5) . ?
C44 C45 1.380(7) . ?
C44 S8 1.754(5) . ?
C45 C46 1.378(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.374(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.400(8) . ?
C47 H47 0.9300 . ?
C48 H48 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
C2 C1 C6 119.7(5) . . ?
C2 C1 S1 119.5(4) . . ?
C6 C1 S1 120.8(4) . . ?
C3 C2 C1 120.2(6) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.9(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.1(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.5(5) . . ?
C5 C6 S2 118.9(4) . . ?
C1 C6 S2 121.5(4) . . ?
C12 C7 C8 119.7(5) . . ?
C12 C7 S2 119.1(4) . . ?
C8 C7 S2 121.1(4) . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 S1 118.8(4) . . ?
C7 C8 S1 120.8(4) . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.5(6) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 120.4(6) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 119.1(5) . . ?
C7 C12 C13 120.4(4) . . ?
C11 C12 C13 120.4(5) . . ?
C14 C13 C18 119.0(5) . . ?
C14 C13 C12 120.2(5) . . ?
C18 C13 C12 120.8(4) . . ?
C15 C14 C13 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 S4 121.8(4) . . ?
C16 C17 S4 117.7(4) . . ?
C17 C18 C13 119.8(4) . . ?
C17 C18 S3 121.6(4) . . ?
C13 C18 S3 118.6(4) . . ?
C24 C19 C20 119.5(5) . . ?
C24 C19 S3 118.7(4) . . ?
C20 C19 S3 121.6(4) . . ?
C21 C20 C19 120.0(5) . . ?
C21 C20 S4 118.4(4) . . ?
C19 C20 S4 121.6(4) . . ?
C20 C21 C22 119.2(6) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 120.8(6) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.2(5) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.3(6) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C30 C25 C26 119.6(5) . . ?
C30 C25 S5 121.2(4) . . ?
C26 C25 S5 119.1(4) . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 121.0(6) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C30 118.8(5) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C25 C30 C29 120.2(5) . . ?
C25 C30 S6 121.8(4) . . ?
C29 C30 S6 118.0(4) . . ?
C32 C31 C36 120.8(4) . . ?
C32 C31 S6 121.1(4) . . ?
C36 C31 S6 118.0(4) . . ?
C33 C32 C31 119.7(5) . . ?
C33 C32 S5 118.6(4) . . ?
C31 C32 S5 121.6(4) . . ?
C32 C33 C34 119.7(6) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 121.3(6) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 119.7(6) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 118.7(5) . . ?
C31 C36 C37 120.5(4) . . ?
C35 C36 C37 120.8(5) . . ?
C38 C37 C42 118.5(5) . . ?
C38 C37 C36 121.3(5) . . ?
C42 C37 C36 120.2(4) . . ?
C39 C38 C37 121.3(5) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C38 120.8(5) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 119.2(5) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C42 C41 C40 120.4(5) . . ?
C42 C41 S8 121.4(4) . . ?
C40 C41 S8 118.0(4) . . ?
C41 C42 C37 119.8(4) . . ?
C41 C42 S7 121.2(4) . . ?
C37 C42 S7 119.0(4) . . ?
C48 C43 C44 120.2(4) . . ?
C48 C43 S7 118.6(4) . . ?
C44 C43 S7 121.2(4) . . ?
C45 C44 C43 119.4(5) . . ?
C45 C44 S8 119.6(4) . . ?
C43 C44 S8 121.0(4) . . ?
C46 C45 C44 119.9(5) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C47 C46 C45 121.3(5) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 C48 119.9(5) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C43 C48 C47 119.3(5) . . ?
C43 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C8 S1 C1 101.6(2) . . ?
C7 S2 C6 101.7(2) . . ?
C18 S3 C19 101.9(2) . . ?
C20 S4 C17 101.8(2) . . ?
C32 S5 C25 102.1(2) . . ?
C31 S6 C30 101.9(2) . . ?
C43 S7 C42 102.1(2) . . ?
C44 S8 C41 101.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.1(8) . . . . ?
S1 C1 C2 C3 -177.3(4) . . . . ?
C1 C2 C3 C4 -0.9(9) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
C3 C4 C5 C6 1.8(8) . . . . ?
C4 C5 C6 C1 -2.7(7) . . . . ?
C4 C5 C6 S2 174.2(4) . . . . ?
C2 C1 C6 C5 1.7(7) . . . . ?
S1 C1 C6 C5 179.1(4) . . . . ?
C2 C1 C6 S2 -175.1(4) . . . . ?
S1 C1 C6 S2 2.2(5) . . . . ?
C12 C7 C8 C9 0.6(7) . . . . ?
S2 C7 C8 C9 177.4(4) . . . . ?
C12 C7 C8 S1 -174.4(4) . . . . ?
S2 C7 C8 S1 2.4(6) . . . . ?
C7 C8 C9 C10 -1.5(8) . . . . ?
S1 C8 C9 C10 173.6(4) . . . . ?
C8 C9 C10 C11 1.8(9) . . . . ?
C9 C10 C11 C12 -1.1(8) . . . . ?
C8 C7 C12 C11 0.1(7) . . . . ?
S2 C7 C12 C11 -176.8(4) . . . . ?
C8 C7 C12 C13 176.7(4) . . . . ?
S2 C7 C12 C13 -0.2(6) . . . . ?
C10 C11 C12 C7 0.2(7) . . . . ?
C10 C11 C12 C13 -176.4(5) . . . . ?
C7 C12 C13 C14 -99.3(6) . . . . ?
C11 C12 C13 C14 77.2(6) . . . . ?
C7 C12 C13 C18 82.2(6) . . . . ?
C11 C12 C13 C18 -101.3(6) . . . . ?
C18 C13 C14 C15 -3.5(8) . . . . ?
C12 C13 C14 C15 177.9(5) . . . . ?
C13 C14 C15 C16 1.6(8) . . . . ?
C14 C15 C16 C17 1.2(8) . . . . ?
C15 C16 C17 C18 -2.1(8) . . . . ?
C15 C16 C17 S4 173.4(4) . . . . ?
C16 C17 C18 C13 0.2(7) . . . . ?
S4 C17 C18 C13 -175.2(4) . . . . ?
C16 C17 C18 S3 178.6(4) . . . . ?
S4 C17 C18 S3 3.3(6) . . . . ?
C14 C13 C18 C17 2.6(7) . . . . ?
C12 C13 C18 C17 -178.9(5) . . . . ?
C14 C13 C18 S3 -175.9(4) . . . . ?
C12 C13 C18 S3 2.6(6) . . . . ?
C24 C19 C20 C21 0.6(7) . . . . ?
S3 C19 C20 C21 -174.4(4) . . . . ?
C24 C19 C20 S4 179.3(4) . . . . ?
S3 C19 C20 S4 4.3(6) . . . . ?
C19 C20 C21 C22 1.5(8) . . . . ?
S4 C20 C21 C22 -177.2(4) . . . . ?
C20 C21 C22 C23 -2.1(9) . . . . ?
C21 C22 C23 C24 0.4(9) . . . . ?
C22 C23 C24 C19 1.8(9) . . . . ?
C20 C19 C24 C23 -2.3(8) . . . . ?
S3 C19 C24 C23 172.9(4) . . . . ?
C30 C25 C26 C27 0.3(8) . . . . ?
S5 C25 C26 C27 178.3(4) . . . . ?
C25 C26 C27 C28 -0.1(8) . . . . ?
C26 C27 C28 C29 1.5(9) . . . . ?
C27 C28 C29 C30 -2.9(8) . . . . ?
C26 C25 C30 C29 -1.8(7) . . . . ?
S5 C25 C30 C29 -179.8(4) . . . . ?
C26 C25 C30 S6 175.9(4) . . . . ?
S5 C25 C30 S6 -2.1(6) . . . . ?
C28 C29 C30 C25 3.1(7) . . . . ?
C28 C29 C30 S6 -174.7(4) . . . . ?
C36 C31 C32 C33 -1.6(7) . . . . ?
S6 C31 C32 C33 -178.0(4) . . . . ?
C36 C31 C32 S5 174.6(4) . . . . ?
S6 C31 C32 S5 -1.8(6) . . . . ?
C31 C32 C33 C34 3.4(8) . . . . ?
S5 C32 C33 C34 -172.9(5) . . . . ?
C32 C33 C34 C35 -2.6(9) . . . . ?
C33 C34 C35 C36 -0.1(9) . . . . ?
C32 C31 C36 C35 -1.0(7) . . . . ?
S6 C31 C36 C35 175.5(4) . . . . ?
C32 C31 C36 C37 -177.9(4) . . . . ?
S6 C31 C36 C37 -1.4(6) . . . . ?
C34 C35 C36 C31 1.9(8) . . . . ?
C34 C35 C36 C37 178.7(5) . . . . ?
C31 C36 C37 C38 98.1(6) . . . . ?
C35 C36 C37 C38 -78.7(6) . . . . ?
C31 C36 C37 C42 -83.0(6) . . . . ?
C35 C36 C37 C42 100.2(6) . . . . ?
C42 C37 C38 C39 2.9(8) . . . . ?
C36 C37 C38 C39 -178.2(5) . . . . ?
C37 C38 C39 C40 -1.6(8) . . . . ?
C38 C39 C40 C41 -1.3(8) . . . . ?
C39 C40 C41 C42 2.9(7) . . . . ?
C39 C40 C41 S8 -172.8(4) . . . . ?
C40 C41 C42 C37 -1.6(7) . . . . ?
S8 C41 C42 C37 173.9(3) . . . . ?
C40 C41 C42 S7 -180.0(4) . . . . ?
S8 C41 C42 S7 -4.4(6) . . . . ?
C38 C37 C42 C41 -1.2(7) . . . . ?
C36 C37 C42 C41 179.8(4) . . . . ?
C38 C37 C42 S7 177.2(4) . . . . ?
C36 C37 C42 S7 -1.8(6) . . . . ?
C48 C43 C44 C45 -2.7(7) . . . . ?
S7 C43 C44 C45 175.6(4) . . . . ?
C48 C43 C44 S8 179.4(4) . . . . ?
S7 C43 C44 S8 -2.2(6) . . . . ?
C43 C44 C45 C46 0.1(8) . . . . ?
S8 C44 C45 C46 178.0(4) . . . . ?
C44 C45 C46 C47 2.1(9) . . . . ?
C45 C46 C47 C48 -1.7(9) . . . . ?
C44 C43 C48 C47 3.1(7) . . . . ?
S7 C43 C48 C47 -175.3(4) . . . . ?
C46 C47 C48 C43 -0.9(8) . . . . ?
C9 C8 S1 C1 141.3(4) . . . . ?
C7 C8 S1 C1 -43.7(4) . . . . ?
C2 C1 S1 C8 -141.5(4) . . . . ?
C6 C1 S1 C8 41.2(4) . . . . ?
C12 C7 S2 C6 -142.3(4) . . . . ?
C8 C7 S2 C6 40.9(4) . . . . ?
C5 C6 S2 C7 139.5(4) . . . . ?
C1 C6 S2 C7 -43.6(4) . . . . ?
C17 C18 S3 C19 38.9(5) . . . . ?
C13 C18 S3 C19 -142.6(4) . . . . ?
C24 C19 S3 C18 141.9(4) . . . . ?
C20 C19 S3 C18 -43.1(4) . . . . ?
C21 C20 S4 C17 -143.5(4) . . . . ?
C19 C20 S4 C17 37.9(5) . . . . ?
C18 C17 S4 C20 -42.1(5) . . . . ?
C16 C17 S4 C20 142.4(4) . . . . ?
C33 C32 S5 C25 -141.7(4) . . . . ?
C31 C32 S5 C25 42.0(4) . . . . ?
C30 C25 S5 C32 -39.8(4) . . . . ?
C26 C25 S5 C32 142.1(4) . . . . ?
C32 C31 S6 C30 -39.9(4) . . . . ?
C36 C31 S6 C30 143.6(4) . . . . ?
C25 C30 S6 C31 42.3(4) . . . . ?
C29 C30 S6 C31 -140.0(4) . . . . ?
C48 C43 S7 C42 -139.2(4) . . . . ?
C44 C43 S7 C42 42.5(4) . . . . ?
C41 C42 S7 C43 -38.8(4) . . . . ?
C37 C42 S7 C43 142.8(4) . . . . ?
C45 C44 S8 C41 141.5(4) . . . . ?
C43 C44 S8 C41 -40.6(4) . . . . ?
C42 C41 S8 C44 44.6(4) . . . . ?
C40 C41 S8 C44 -139.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.078
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichlomethane and methanol'
_exptl_crystal_preparation       Luminescent
