# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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-1y
_database_code_depnum_ccdc_archive 'CCDC 1439112'
_audit_update_record             
;
2015-11-26 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        1-TA-AN
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H16 S2'
_chemical_formula_sum            'C26 H16 S2'
_chemical_formula_weight         392.51

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/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   15.113(3)
_cell_length_b                   7.7080(15)
_cell_length_c                   16.178(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.00(3)
_cell_angle_gamma                90.00
_cell_volume                     1880.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13370
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.59

_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    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9630
_exptl_absorpt_correction_T_max  0.9714
_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            16091
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4255
_reflns_number_gt                3138
_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)+(0.0573P)²+0.3513P] 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         4255
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.008
_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 0.53728(12) 0.2727(2) 0.91133(12) 0.0341(4) Uani 1 1 d . . .
C2 C 0.62621(13) 0.2178(3) 0.93274(13) 0.0419(5) Uani 1 1 d . . .
H2 H 0.6671 0.2184 0.8924 0.050 Uiso 1 1 calc R . .
C3 C 0.65242(16) 0.1646(3) 1.01076(14) 0.0536(6) Uani 1 1 d . . .
H3 H 0.7107 0.1291 1.0230 0.064 Uiso 1 1 calc R . .
C4 C 0.59177(18) 0.1628(3) 1.07358(14) 0.0601(6) Uani 1 1 d . . .
H4 H 0.6103 0.1264 1.1268 0.072 Uiso 1 1 calc R . .
C5 C 0.50716(17) 0.2138(3) 1.05638(14) 0.0538(6) Uani 1 1 d . . .
H5 H 0.4680 0.2114 1.0982 0.065 Uiso 1 1 calc R . .
C6 C 0.47623(13) 0.2713(3) 0.97559(12) 0.0400(4) Uani 1 1 d . . .
C7 C 0.38968(14) 0.3267(3) 0.95741(13) 0.0457(5) Uani 1 1 d . . .
H7 H 0.3505 0.3266 0.9993 0.055 Uiso 1 1 calc R . .
C8 C 0.35958(13) 0.3826(3) 0.87856(14) 0.0415(5) Uani 1 1 d . . .
C9 C 0.27113(14) 0.4428(3) 0.86022(17) 0.0541(6) Uani 1 1 d . . .
H9 H 0.2317 0.4423 0.9019 0.065 Uiso 1 1 calc R . .
C10 C 0.24289(15) 0.5006(3) 0.78396(18) 0.0602(7) Uani 1 1 d . . .
H10 H 0.1853 0.5421 0.7741 0.072 Uiso 1 1 calc R . .
C11 C 0.30124(14) 0.4977(3) 0.71925(17) 0.0556(6) Uani 1 1 d . . .
H11 H 0.2813 0.5347 0.6665 0.067 Uiso 1 1 calc R . .
C12 C 0.38631(13) 0.4414(3) 0.73343(14) 0.0446(5) Uani 1 1 d . . .
H12 H 0.4236 0.4406 0.6901 0.053 Uiso 1 1 calc R . .
C13 C 0.41954(12) 0.3833(2) 0.81358(12) 0.0355(4) Uani 1 1 d . . .
C14 C 0.50773(12) 0.3299(2) 0.83117(11) 0.0321(4) Uani 1 1 d . . .
C15 C 0.57270(11) 0.3410(2) 0.76545(11) 0.0317(4) Uani 1 1 d . . .
C16 C 0.61062(13) 0.5006(3) 0.74829(12) 0.0388(4) Uani 1 1 d . . .
H16 H 0.5943 0.5985 0.7772 0.047 Uiso 1 1 calc R . .
C17 C 0.67223(13) 0.5164(3) 0.68899(13) 0.0422(5) Uani 1 1 d . . .
H17 H 0.6966 0.6242 0.6783 0.051 Uiso 1 1 calc R . .
C18 C 0.69713(12) 0.3727(3) 0.64618(12) 0.0396(4) Uani 1 1 d . . .
H18 H 0.7381 0.3835 0.6062 0.048 Uiso 1 1 calc R . .
C19 C 0.66148(11) 0.2116(3) 0.66218(11) 0.0340(4) Uani 1 1 d . . .
C20 C 0.59854(11) 0.1953(2) 0.72160(11) 0.0305(4) Uani 1 1 d . . .
C21 C 0.59998(12) -0.0873(2) 0.58576(12) 0.0370(4) Uani 1 1 d . . .
C22 C 0.58600(14) -0.1711(3) 0.50947(13) 0.0423(5) Uani 1 1 d . . .
H22 H 0.6273 -0.1596 0.4698 0.051 Uiso 1 1 calc R . .
C23 C 0.51129(15) -0.2708(3) 0.49280(14) 0.0484(5) Uani 1 1 d . . .
H23 H 0.5033 -0.3295 0.4426 0.058 Uiso 1 1 calc R . .
C24 C 0.44810(15) -0.2840(3) 0.55028(14) 0.0482(5) Uani 1 1 d . . .
H24 H 0.3974 -0.3505 0.5385 0.058 Uiso 1 1 calc R . .
C25 C 0.46018(13) -0.1985(2) 0.62513(13) 0.0425(5) Uani 1 1 d . . .
H25 H 0.4170 -0.2056 0.6632 0.051 Uiso 1 1 calc R . .
C26 C 0.53667(12) -0.1017(2) 0.64403(12) 0.0351(4) Uani 1 1 d . . .
S1 S 0.69932(3) 0.02844(7) 0.60900(3) 0.04432(16) Uani 1 1 d . . .
S2 S 0.55276(4) -0.00897(6) 0.74399(3) 0.04086(15) 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 C14 1.412(3) . ?
C1 C2 1.428(3) . ?
C1 C6 1.437(2) . ?
C2 C3 1.360(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.415(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.348(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.428(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(3) . ?
C7 C8 1.392(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.427(3) . ?
C8 C13 1.435(3) . ?
C9 C10 1.353(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.415(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.361(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.429(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.405(3) . ?
C14 C15 1.499(2) . ?
C15 C16 1.393(3) . ?
C15 C20 1.399(2) . ?
C16 C17 1.388(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.404(2) . ?
C19 S1 1.769(2) . ?
C20 S2 1.7673(18) . ?
C21 C26 1.394(3) . ?
C21 C22 1.396(3) . ?
C21 S1 1.764(2) . ?
C22 C23 1.377(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.392(3) . ?
C25 H25 0.9300 . ?
C26 S2 1.769(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 C1 C2 123.16(17) . . ?
C14 C1 C6 119.26(17) . . ?
C2 C1 C6 117.57(18) . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 122.22(19) . . ?
C7 C6 C1 119.16(18) . . ?
C5 C6 C1 118.62(19) . . ?
C6 C7 C8 122.16(18) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C9 122.19(19) . . ?
C7 C8 C13 119.32(18) . . ?
C9 C8 C13 118.5(2) . . ?
C10 C9 C8 121.9(2) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 119.8(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.7(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 121.4(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 122.94(17) . . ?
C14 C13 C8 119.28(18) . . ?
C12 C13 C8 117.77(17) . . ?
C13 C14 C1 120.80(16) . . ?
C13 C14 C15 119.90(16) . . ?
C1 C14 C15 119.23(16) . . ?
C16 C15 C20 118.34(16) . . ?
C16 C15 C14 119.41(16) . . ?
C20 C15 C14 122.24(15) . . ?
C17 C16 C15 121.38(18) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 119.88(18) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.35(17) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.94(17) . . ?
C18 C19 S1 118.78(13) . . ?
C20 C19 S1 121.26(14) . . ?
C15 C20 C19 120.11(16) . . ?
C15 C20 S2 118.97(13) . . ?
C19 C20 S2 120.90(14) . . ?
C26 C21 C22 119.50(18) . . ?
C26 C21 S1 120.69(15) . . ?
C22 C21 S1 119.76(15) . . ?
C23 C22 C21 120.18(19) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.39(19) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 119.54(18) . . ?
C25 C26 S2 118.45(15) . . ?
C21 C26 S2 121.93(15) . . ?
C21 S1 C19 102.00(9) . . ?
C26 S2 C20 101.74(8) . . ?

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
C14 C1 C2 C3 179.6(2) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 C7 -178.9(2) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
C14 C1 C6 C7 -0.2(3) . . . . ?
C2 C1 C6 C7 178.86(18) . . . . ?
C14 C1 C6 C5 -179.76(18) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
C5 C6 C7 C8 -179.9(2) . . . . ?
C1 C6 C7 C8 0.6(3) . . . . ?
C6 C7 C8 C9 -178.7(2) . . . . ?
C6 C7 C8 C13 0.0(3) . . . . ?
C7 C8 C9 C10 178.5(2) . . . . ?
C13 C8 C9 C10 -0.3(3) . . . . ?
C8 C9 C10 C11 1.8(4) . . . . ?
C9 C10 C11 C12 -1.7(4) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C11 C12 C13 C14 -177.8(2) . . . . ?
C11 C12 C13 C8 1.4(3) . . . . ?
C7 C8 C13 C14 -0.8(3) . . . . ?
C9 C8 C13 C14 177.92(18) . . . . ?
C7 C8 C13 C12 179.95(18) . . . . ?
C9 C8 C13 C12 -1.3(3) . . . . ?
C12 C13 C14 C1 -179.66(18) . . . . ?
C8 C13 C14 C1 1.2(3) . . . . ?
C12 C13 C14 C15 3.2(3) . . . . ?
C8 C13 C14 C15 -175.97(16) . . . . ?
C2 C1 C14 C13 -179.69(18) . . . . ?
C6 C1 C14 C13 -0.6(3) . . . . ?
C2 C1 C14 C15 -2.5(3) . . . . ?
C6 C1 C14 C15 176.52(16) . . . . ?
C13 C14 C15 C16 78.8(2) . . . . ?
C1 C14 C15 C16 -98.4(2) . . . . ?
C13 C14 C15 C20 -102.7(2) . . . . ?
C1 C14 C15 C20 80.1(2) . . . . ?
C20 C15 C16 C17 0.3(3) . . . . ?
C14 C15 C16 C17 178.86(18) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C17 C18 C19 C20 0.9(3) . . . . ?
C17 C18 C19 S1 -177.09(15) . . . . ?
C16 C15 C20 C19 0.2(3) . . . . ?
C14 C15 C20 C19 -178.25(16) . . . . ?
C16 C15 C20 S2 178.77(14) . . . . ?
C14 C15 C20 S2 0.3(2) . . . . ?
C18 C19 C20 C15 -0.9(3) . . . . ?
S1 C19 C20 C15 177.11(14) . . . . ?
C18 C19 C20 S2 -179.38(14) . . . . ?
S1 C19 C20 S2 -1.4(2) . . . . ?
C26 C21 C22 C23 -1.6(3) . . . . ?
S1 C21 C22 C23 175.89(16) . . . . ?
C21 C22 C23 C24 2.2(3) . . . . ?
C22 C23 C24 C25 -0.7(3) . . . . ?
C23 C24 C25 C26 -1.4(3) . . . . ?
C24 C25 C26 C21 1.9(3) . . . . ?
C24 C25 C26 S2 -175.08(15) . . . . ?
C22 C21 C26 C25 -0.4(3) . . . . ?
S1 C21 C26 C25 -177.89(15) . . . . ?
C22 C21 C26 S2 176.47(14) . . . . ?
S1 C21 C26 S2 -1.0(2) . . . . ?
C26 C21 S1 C19 -41.29(17) . . . . ?
C22 C21 S1 C19 141.23(16) . . . . ?
C18 C19 S1 C21 -139.27(16) . . . . ?
C20 C19 S1 C21 42.73(17) . . . . ?
C25 C26 S2 C20 -140.76(15) . . . . ?
C21 C26 S2 C20 42.33(17) . . . . ?
C15 C20 S2 C26 140.83(15) . . . . ?
C19 C20 S2 C26 -40.64(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.047
_chemical_properties_physical    Heat-sensitive
_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-2y
_database_code_depnum_ccdc_archive 'CCDC 1439113'
_audit_update_record             
;
2015-11-26 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        2-TA-AN
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H16 S2'
_chemical_formula_sum            'C26 H16 S2'
_chemical_formula_weight         392.51

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   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc '

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

_cell_length_a                   17.080(3)
_cell_length_b                   11.919(2)
_cell_length_c                   19.800(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.04(3)
_cell_angle_gamma                90.00
_cell_volume                     3910.2(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15121
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.57

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9644
_exptl_absorpt_correction_T_max  0.9966
_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            18204
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4429
_reflns_number_gt                3371
_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)+(0.0810P)²+0.0000P] 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         4429
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1252
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.38733(9) 0.08202(13) 0.50304(8) 0.0322(3) Uani 1 1 d . . .
C2 C 0.31381(10) 0.03105(15) 0.46541(10) 0.0392(4) Uani 1 1 d . . .
H2 H 0.2824 0.0671 0.4265 0.047 Uiso 1 1 calc R . .
C3 C 0.28923(12) -0.06936(16) 0.48564(11) 0.0476(5) Uani 1 1 d . . .
H3 H 0.2419 -0.1020 0.4598 0.057 Uiso 1 1 calc R . .
C4 C 0.33460(12) -0.12420(16) 0.54521(12) 0.0502(5) Uani 1 1 d . . .
H4 H 0.3167 -0.1923 0.5588 0.060 Uiso 1 1 calc R . .
C5 C 0.40425(12) -0.07868(15) 0.58299(11) 0.0459(4) Uani 1 1 d . . .
H5 H 0.4333 -0.1159 0.6224 0.055 Uiso 1 1 calc R . .
C6 C 0.43372(10) 0.02505(14) 0.56336(9) 0.0362(4) Uani 1 1 d . . .
C7 C 0.50628(10) 0.07234(15) 0.59998(10) 0.0406(4) Uani 1 1 d . . .
H7 H 0.5362 0.0357 0.6393 0.049 Uiso 1 1 calc R . .
C8 C 0.53540(10) 0.17236(15) 0.57963(9) 0.0362(4) Uani 1 1 d . . .
C9 C 0.61003(11) 0.22038(17) 0.61649(11) 0.0468(5) Uani 1 1 d . . .
H9 H 0.6405 0.1837 0.6556 0.056 Uiso 1 1 calc R . .
C10 C 0.63772(11) 0.31790(18) 0.59602(12) 0.0506(5) Uani 1 1 d . . .
H10 H 0.6866 0.3474 0.6209 0.061 Uiso 1 1 calc R . .
C11 C 0.59242(11) 0.37468(16) 0.53697(11) 0.0462(4) Uani 1 1 d . . .
H11 H 0.6119 0.4414 0.5230 0.055 Uiso 1 1 calc R . .
C12 C 0.52055(11) 0.33324(15) 0.50015(10) 0.0387(4) Uani 1 1 d . . .
H12 H 0.4913 0.3725 0.4616 0.046 Uiso 1 1 calc R . .
C13 C 0.48923(9) 0.23013(13) 0.51974(9) 0.0318(3) Uani 1 1 d . . .
C14 C 0.41507(9) 0.18467(13) 0.48259(8) 0.0303(3) Uani 1 1 d . . .
C15 C 0.36621(9) 0.24962(13) 0.42250(8) 0.0313(3) Uani 1 1 d . . .
C16 C 0.38114(10) 0.24210(14) 0.35687(9) 0.0346(4) Uani 1 1 d . . .
H16 H 0.4180 0.1896 0.3487 0.042 Uiso 1 1 calc R . .
C17 C 0.34163(10) 0.31220(14) 0.30308(8) 0.0335(4) Uani 1 1 d . . .
C18 C 0.28804(9) 0.39323(13) 0.31567(8) 0.0318(3) Uani 1 1 d . . .
C19 C 0.27111(10) 0.39842(14) 0.38066(9) 0.0361(4) Uani 1 1 d . . .
H19 H 0.2340 0.4506 0.3889 0.043 Uiso 1 1 calc R . .
C20 C 0.30908(10) 0.32647(14) 0.43320(9) 0.0362(4) Uani 1 1 d . . .
H20 H 0.2963 0.3295 0.4762 0.043 Uiso 1 1 calc R . .
C21 C 0.37372(11) 0.43747(18) 0.19879(9) 0.0441(4) Uani 1 1 d . . .
C22 C 0.43607(15) 0.4659(2) 0.16823(12) 0.0640(6) Uani 1 1 d . . .
H22 H 0.4707 0.4106 0.1595 0.077 Uiso 1 1 calc R . .
C23 C 0.44686(16) 0.5757(3) 0.15071(14) 0.0802(8) Uani 1 1 d . . .
H23 H 0.4877 0.5937 0.1289 0.096 Uiso 1 1 calc R . .
C24 C 0.39774(15) 0.6585(2) 0.16524(14) 0.0708(7) Uani 1 1 d . . .
H24 H 0.4052 0.7324 0.1530 0.085 Uiso 1 1 calc R . .
C25 C 0.33698(13) 0.63279(18) 0.19806(11) 0.0535(5) Uani 1 1 d . . .
H25 H 0.3051 0.6895 0.2096 0.064 Uiso 1 1 calc R . .
C26 C 0.32393(10) 0.52175(16) 0.21368(9) 0.0400(4) Uani 1 1 d . . .
S1 S 0.35867(3) 0.29579(4) 0.21910(2) 0.05081(17) Uani 1 1 d . . .
S2 S 0.24164(3) 0.48928(4) 0.25014(2) 0.04082(15) 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 C14 1.407(2) . ?
C1 C2 1.431(2) . ?
C1 C6 1.434(2) . ?
C2 C3 1.360(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.355(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.424(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(3) . ?
C7 C8 1.389(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.426(3) . ?
C8 C13 1.431(2) . ?
C9 C10 1.353(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.409(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.359(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.431(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.410(2) . ?
C14 C15 1.493(2) . ?
C15 C16 1.387(2) . ?
C15 C20 1.392(2) . ?
C16 C17 1.392(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.394(2) . ?
C17 S1 1.7671(17) . ?
C18 C19 1.387(2) . ?
C18 S2 1.7672(17) . ?
C19 C20 1.382(2) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.388(3) . ?
C21 C26 1.393(3) . ?
C21 S1 1.769(2) . ?
C22 C23 1.378(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9300 . ?
C26 S2 1.7716(19) . ?

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
C14 C1 C2 122.27(15) . . ?
C14 C1 C6 119.66(14) . . ?
C2 C1 C6 118.06(15) . . ?
C3 C2 C1 120.98(18) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.63(17) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.55(18) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 121.19(18) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 122.52(16) . . ?
C7 C6 C1 118.92(15) . . ?
C5 C6 C1 118.55(16) . . ?
C8 C7 C6 122.14(16) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C7 C8 C9 122.32(17) . . ?
C7 C8 C13 119.29(15) . . ?
C9 C8 C13 118.39(17) . . ?
C10 C9 C8 121.69(18) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.97(17) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.88(18) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 121.00(17) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 122.44(15) . . ?
C14 C13 C8 119.49(15) . . ?
C12 C13 C8 118.08(15) . . ?
C1 C14 C13 120.47(14) . . ?
C1 C14 C15 121.20(14) . . ?
C13 C14 C15 118.31(14) . . ?
C16 C15 C20 118.71(15) . . ?
C16 C15 C14 121.27(14) . . ?
C20 C15 C14 119.80(15) . . ?
C15 C16 C17 120.85(15) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 119.75(15) . . ?
C16 C17 S1 119.56(13) . . ?
C18 C17 S1 120.68(13) . . ?
C19 C18 C17 119.38(15) . . ?
C19 C18 S2 119.66(13) . . ?
C17 C18 S2 120.96(13) . . ?
C20 C19 C18 120.34(15) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 120.81(16) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C22 C21 C26 119.2(2) . . ?
C22 C21 S1 120.09(17) . . ?
C26 C21 S1 120.68(14) . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.6(2) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C21 120.04(18) . . ?
C25 C26 S2 118.99(16) . . ?
C21 C26 S2 120.94(14) . . ?
C17 S1 C21 100.04(8) . . ?
C18 S2 C26 100.47(8) . . ?

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
C14 C1 C2 C3 178.75(15) . . . . ?
C6 C1 C2 C3 -1.0(3) . . . . ?
C1 C2 C3 C4 1.6(3) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C7 -178.10(18) . . . . ?
C4 C5 C6 C1 1.0(3) . . . . ?
C14 C1 C6 C7 -0.9(2) . . . . ?
C2 C1 C6 C7 178.83(16) . . . . ?
C14 C1 C6 C5 179.93(15) . . . . ?
C2 C1 C6 C5 -0.3(2) . . . . ?
C5 C6 C7 C8 178.62(16) . . . . ?
C1 C6 C7 C8 -0.5(3) . . . . ?
C6 C7 C8 C9 -179.29(18) . . . . ?
C6 C7 C8 C13 0.9(3) . . . . ?
C7 C8 C9 C10 179.94(18) . . . . ?
C13 C8 C9 C10 -0.3(3) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C12 C13 C14 -179.81(17) . . . . ?
C11 C12 C13 C8 0.6(2) . . . . ?
C7 C8 C13 C14 0.1(2) . . . . ?
C9 C8 C13 C14 -179.71(16) . . . . ?
C7 C8 C13 C12 179.74(15) . . . . ?
C9 C8 C13 C12 -0.1(2) . . . . ?
C2 C1 C14 C13 -177.82(16) . . . . ?
C6 C1 C14 C13 1.9(2) . . . . ?
C2 C1 C14 C15 3.8(2) . . . . ?
C6 C1 C14 C15 -176.51(14) . . . . ?
C12 C13 C14 C1 178.88(15) . . . . ?
C8 C13 C14 C1 -1.5(2) . . . . ?
C12 C13 C14 C15 -2.7(2) . . . . ?
C8 C13 C14 C15 176.96(14) . . . . ?
C1 C14 C15 C16 -97.55(19) . . . . ?
C13 C14 C15 C16 84.0(2) . . . . ?
C1 C14 C15 C20 88.0(2) . . . . ?
C13 C14 C15 C20 -90.48(19) . . . . ?
C20 C15 C16 C17 1.9(3) . . . . ?
C14 C15 C16 C17 -172.67(14) . . . . ?
C15 C16 C17 C18 1.8(3) . . . . ?
C15 C16 C17 S1 -177.07(13) . . . . ?
C16 C17 C18 C19 -3.9(2) . . . . ?
S1 C17 C18 C19 175.02(12) . . . . ?
C16 C17 C18 S2 176.04(12) . . . . ?
S1 C17 C18 S2 -5.1(2) . . . . ?
C17 C18 C19 C20 2.2(2) . . . . ?
S2 C18 C19 C20 -177.71(13) . . . . ?
C18 C19 C20 C15 1.6(3) . . . . ?
C16 C15 C20 C19 -3.6(3) . . . . ?
C14 C15 C20 C19 171.05(15) . . . . ?
C26 C21 C22 C23 -2.2(3) . . . . ?
S1 C21 C22 C23 178.4(2) . . . . ?
C21 C22 C23 C24 2.0(4) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C23 C24 C25 C26 -2.6(4) . . . . ?
C24 C25 C26 C21 2.4(3) . . . . ?
C24 C25 C26 S2 -175.68(17) . . . . ?
C22 C21 C26 C25 -0.1(3) . . . . ?
S1 C21 C26 C25 179.37(14) . . . . ?
C22 C21 C26 S2 178.00(16) . . . . ?
S1 C21 C26 S2 -2.6(2) . . . . ?
C16 C17 S1 C21 -133.57(14) . . . . ?
C18 C17 S1 C21 47.54(16) . . . . ?
C22 C21 S1 C17 136.16(17) . . . . ?
C26 C21 S1 C17 -43.29(16) . . . . ?
C19 C18 S2 C26 138.80(14) . . . . ?
C17 C18 S2 C26 -41.11(15) . . . . ?
C25 C26 S2 C18 -136.59(15) . . . . ?
C21 C26 S2 C18 45.31(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.108
_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       Luminescent
