# 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_BPyT
_audit_block_doi                 10.5517/cc1knydk
_database_code_depnum_ccdc_archive 'CCDC 1450099'
_audit_update_record             
;
2016-01-27 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        BPyT
_chemical_name_common            2,5-di(pyren-2-yl)thiophene
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H20 S'
_chemical_formula_sum            'C36 H20 S'
_chemical_formula_weight         484.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   23.8009(6)
_cell_length_b                   3.84850(10)
_cell_length_c                   26.3591(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.9966(18)
_cell_angle_gamma                90
_cell_volume                     2205.75(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    90
_cell_measurement_reflns_used    169
_cell_measurement_theta_min      3.48
_cell_measurement_theta_max      68.09

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.491
_shelx_estimated_absorpt_T_min   0.382
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   rotationg-anode
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            18601
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.397
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             3983
_reflns_number_gt                3596
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RAPID AUTO'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXD-2014 (Sheldrick, 2014)'

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0921P)²+0.5562P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3983
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1526
_refine_ls_wR_factor_gt          0.1465
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.11565(2) 0.51174(10) 0.17938(2) 0.01572(18) Uani 1 1 d . . . . .
C1 C 0.04766(8) 0.3675(4) 0.18157(7) 0.0161(4) Uani 1 1 d . . . . .
C2 C 0.06013(8) 0.2141(4) 0.23225(7) 0.0162(4) Uani 1 1 d . . . . .
H1 H 0.0291 0.1173 0.2420 0.019 Uiso 1 1 calc R U . . .
C3 C 0.12288(8) 0.2138(4) 0.26830(7) 0.0169(4) Uani 1 1 d . . . . .
H2 H 0.1382 0.1165 0.3045 0.020 Uiso 1 1 calc R U . . .
C4 C 0.16000(8) 0.3673(4) 0.24615(7) 0.0162(4) Uani 1 1 d . . . . .
C5 C -0.01159(8) 0.4099(4) 0.13420(7) 0.0154(4) Uani 1 1 d . . . . .
C6 C -0.01618(8) 0.5617(4) 0.08454(7) 0.0164(4) Uani 1 1 d . . . . .
H3 H 0.0202 0.6419 0.0817 0.020 Uiso 1 1 calc R U . . .
C7 C -0.07238(8) 0.5991(4) 0.03909(7) 0.0158(4) Uani 1 1 d . . . . .
C8 C -0.07789(8) 0.7517(4) -0.01259(7) 0.0184(4) Uani 1 1 d . . . . .
H4 H -0.0418 0.8302 -0.0162 0.022 Uiso 1 1 calc R U . . .
C9 C -0.13287(8) 0.7865(4) -0.05621(8) 0.0191(4) Uani 1 1 d . . . . .
H5 H -0.1347 0.8907 -0.0895 0.023 Uiso 1 1 calc R U . . .
C10 C -0.18871(8) 0.6681(4) -0.05296(7) 0.0178(4) Uani 1 1 d . . . . .
C11 C -0.24613(8) 0.6943(5) -0.09776(8) 0.0214(4) Uani 1 1 d . . . . .
H6 H -0.2489 0.7920 -0.1318 0.026 Uiso 1 1 calc R U . . .
C12 C -0.29917(8) 0.5791(5) -0.09306(8) 0.0222(4) Uani 1 1 d . . . . .
H7 H -0.3378 0.5990 -0.1238 0.027 Uiso 1 1 calc R U . . .
C13 C -0.29597(8) 0.4353(5) -0.04378(8) 0.0208(4) Uani 1 1 d . . . . .
H8 H -0.3327 0.3612 -0.0410 0.025 Uiso 1 1 calc R U . . .
C14 C -0.23966(8) 0.3973(4) 0.00190(7) 0.0173(4) Uani 1 1 d . . . . .
C15 C -0.23410(8) 0.2423(4) 0.05323(7) 0.0183(4) Uani 1 1 d . . . . .
H9 H -0.2701 0.1606 0.0567 0.022 Uiso 1 1 calc R U . . .
C16 C -0.17909(8) 0.2093(4) 0.09679(7) 0.0175(4) Uani 1 1 d . . . . .
H10 H -0.1773 0.1059 0.1302 0.021 Uiso 1 1 calc R U . . .
C17 C -0.12290(8) 0.3283(4) 0.09362(7) 0.0158(4) Uani 1 1 d . . . . .
C18 C -0.06593(8) 0.2932(4) 0.13781(7) 0.0165(4) Uani 1 1 d . . . . .
H11 H -0.0636 0.1881 0.1712 0.020 Uiso 1 1 calc R U . . .
C19 C -0.12718(8) 0.4817(4) 0.04326(8) 0.0148(4) Uani 1 1 d . . . . .
C20 C -0.18503(8) 0.5158(4) -0.00253(8) 0.0160(4) Uani 1 1 d . . . . .
C21 C 0.22691(8) 0.4112(4) 0.27135(7) 0.0152(4) Uani 1 1 d . . . . .
C22 C 0.25836(8) 0.5658(4) 0.24225(7) 0.0162(4) Uani 1 1 d . . . . .
H12 H 0.2355 0.6477 0.2056 0.019 Uiso 1 1 calc R U . . .
C23 C 0.32220(8) 0.6025(4) 0.26567(7) 0.0158(4) Uani 1 1 d . . . . .
C24 C 0.35511(8) 0.7564(4) 0.23629(7) 0.0182(4) Uani 1 1 d . . . . .
H13 H 0.3329 0.8388 0.1995 0.022 Uiso 1 1 calc R U . . .
C25 C 0.41723(8) 0.7871(4) 0.25973(7) 0.0184(4) Uani 1 1 d . . . . .
H14 H 0.4376 0.8875 0.2389 0.022 Uiso 1 1 calc R U . . .
C26 C 0.45301(8) 0.6709(4) 0.31549(7) 0.0166(4) Uani 1 1 d . . . . .
C27 C 0.51717(8) 0.7035(4) 0.34094(8) 0.0191(4) Uani 1 1 d . . . . .
H15 H 0.5384 0.8074 0.3212 0.023 Uiso 1 1 calc R U . . .
C28 C 0.55008(8) 0.5852(5) 0.39495(8) 0.0205(4) Uani 1 1 d . . . . .
H16 H 0.5935 0.6095 0.4117 0.025 Uiso 1 1 calc R U . . .
C29 C 0.51997(8) 0.4324(5) 0.42440(8) 0.0195(4) Uani 1 1 d . . . . .
H17 H 0.5431 0.3510 0.4611 0.023 Uiso 1 1 calc R U . . .
C30 C 0.45588(8) 0.3962(4) 0.40089(7) 0.0165(4) Uani 1 1 d . . . . .
C31 C 0.42266(8) 0.2409(4) 0.43035(7) 0.0185(4) Uani 1 1 d . . . . .
H18 H 0.4448 0.1582 0.4671 0.022 Uiso 1 1 calc R U . . .
C32 C 0.36087(8) 0.2105(4) 0.40686(7) 0.0171(4) Uani 1 1 d . . . . .
H19 H 0.3405 0.1088 0.4276 0.021 Uiso 1 1 calc R U . . .
C33 C 0.32512(8) 0.3289(4) 0.35105(7) 0.0154(4) Uani 1 1 d . . . . .
C34 C 0.26136(8) 0.2947(4) 0.32574(7) 0.0163(4) Uani 1 1 d . . . . .
H20 H 0.2406 0.1895 0.3459 0.020 Uiso 1 1 calc R U . . .
C35 C 0.35654(8) 0.4834(4) 0.32086(8) 0.0147(4) Uani 1 1 d . . . . .
C36 C 0.42183(8) 0.5156(4) 0.34570(8) 0.0156(4) 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
S1 C1 1.7337(17) . ?
S1 C4 1.7348(17) . ?
C1 C2 1.378(2) . ?
C1 C5 1.464(2) . ?
C2 C3 1.407(2) . ?
C2 H1 0.9500 . ?
C3 C4 1.375(2) . ?
C3 H2 0.9500 . ?
C4 C21 1.465(2) . ?
C5 C6 1.397(2) . ?
C5 C18 1.408(2) . ?
C6 C7 1.393(2) . ?
C6 H3 0.9500 . ?
C7 C19 1.426(2) . ?
C7 C8 1.440(2) . ?
C8 C9 1.352(2) . ?
C8 H4 0.9500 . ?
C9 C10 1.440(2) . ?
C9 H5 0.9500 . ?
C10 C11 1.400(2) . ?
C10 C20 1.423(3) . ?
C11 C12 1.390(3) . ?
C11 H6 0.9500 . ?
C12 C13 1.385(3) . ?
C12 H7 0.9500 . ?
C13 C14 1.398(2) . ?
C13 H8 0.9500 . ?
C14 C20 1.427(2) . ?
C14 C15 1.435(2) . ?
C15 C16 1.351(2) . ?
C15 H9 0.9500 . ?
C16 C17 1.448(2) . ?
C16 H10 0.9500 . ?
C17 C18 1.389(2) . ?
C17 C19 1.418(2) . ?
C18 H11 0.9500 . ?
C19 C20 1.421(3) . ?
C21 C22 1.403(2) . ?
C21 C34 1.404(2) . ?
C22 C23 1.395(2) . ?
C22 H12 0.9500 . ?
C23 C35 1.424(2) . ?
C23 C24 1.434(2) . ?
C24 C25 1.356(2) . ?
C24 H13 0.9500 . ?
C25 C26 1.438(2) . ?
C25 H14 0.9500 . ?
C26 C27 1.402(2) . ?
C26 C36 1.422(2) . ?
C27 C28 1.393(3) . ?
C27 H15 0.9500 . ?
C28 C29 1.384(3) . ?
C28 H16 0.9500 . ?
C29 C30 1.401(2) . ?
C29 H17 0.9500 . ?
C30 C36 1.423(2) . ?
C30 C31 1.444(2) . ?
C31 C32 1.349(2) . ?
C31 H18 0.9500 . ?
C32 C33 1.441(2) . ?
C32 H19 0.9500 . ?
C33 C34 1.393(2) . ?
C33 C35 1.425(2) . ?
C34 H20 0.9500 . ?
C35 C36 1.425(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
C1 S1 C4 93.13(8) . . ?
C2 C1 C5 128.88(15) . . ?
C2 C1 S1 109.48(13) . . ?
C5 C1 S1 121.63(13) . . ?
C1 C2 C3 113.97(15) . . ?
C1 C2 H1 123.0 . . ?
C3 C2 H1 123.0 . . ?
C4 C3 C2 113.68(16) . . ?
C4 C3 H2 123.2 . . ?
C2 C3 H2 123.2 . . ?
C3 C4 C21 128.67(16) . . ?
C3 C4 S1 109.74(13) . . ?
C21 C4 S1 121.59(13) . . ?
C6 C5 C18 118.21(16) . . ?
C6 C5 C1 121.81(15) . . ?
C18 C5 C1 119.98(16) . . ?
C7 C6 C5 122.07(16) . . ?
C7 C6 H3 119.0 . . ?
C5 C6 H3 119.0 . . ?
C6 C7 C19 119.29(16) . . ?
C6 C7 C8 122.81(16) . . ?
C19 C7 C8 117.90(16) . . ?
C9 C8 C7 121.96(16) . . ?
C9 C8 H4 119.0 . . ?
C7 C8 H4 119.0 . . ?
C8 C9 C10 121.02(17) . . ?
C8 C9 H5 119.5 . . ?
C10 C9 H5 119.5 . . ?
C11 C10 C20 119.07(17) . . ?
C11 C10 C9 122.35(17) . . ?
C20 C10 C9 118.58(16) . . ?
C12 C11 C10 120.82(17) . . ?
C12 C11 H6 119.6 . . ?
C10 C11 H6 119.6 . . ?
C13 C12 C11 120.35(17) . . ?
C13 C12 H7 119.8 . . ?
C11 C12 H7 119.8 . . ?
C12 C13 C14 121.15(17) . . ?
C12 C13 H8 119.4 . . ?
C14 C13 H8 119.4 . . ?
C13 C14 C20 118.84(17) . . ?
C13 C14 C15 122.97(16) . . ?
C20 C14 C15 118.19(16) . . ?
C16 C15 C14 121.76(16) . . ?
C16 C15 H9 119.1 . . ?
C14 C15 H9 119.1 . . ?
C15 C16 C17 121.31(16) . . ?
C15 C16 H10 119.3 . . ?
C17 C16 H10 119.3 . . ?
C18 C17 C19 119.96(16) . . ?
C18 C17 C16 122.04(16) . . ?
C19 C17 C16 117.99(16) . . ?
C17 C18 C5 121.51(16) . . ?
C17 C18 H11 119.2 . . ?
C5 C18 H11 119.2 . . ?
C17 C19 C20 120.64(16) . . ?
C17 C19 C7 118.96(16) . . ?
C20 C19 C7 120.40(17) . . ?
C10 C20 C19 120.14(16) . . ?
C10 C20 C14 119.75(17) . . ?
C19 C20 C14 120.11(17) . . ?
C22 C21 C34 118.25(16) . . ?
C22 C21 C4 121.61(16) . . ?
C34 C21 C4 120.13(16) . . ?
C23 C22 C21 121.87(16) . . ?
C23 C22 H12 119.1 . . ?
C21 C22 H12 119.1 . . ?
C22 C23 C35 119.26(16) . . ?
C22 C23 C24 122.57(16) . . ?
C35 C23 C24 118.16(16) . . ?
C25 C24 C23 121.57(16) . . ?
C25 C24 H13 119.2 . . ?
C23 C24 H13 119.2 . . ?
C24 C25 C26 121.43(16) . . ?
C24 C25 H14 119.3 . . ?
C26 C25 H14 119.3 . . ?
C27 C26 C36 118.98(16) . . ?
C27 C26 C25 122.58(16) . . ?
C36 C26 C25 118.43(16) . . ?
C28 C27 C26 120.69(16) . . ?
C28 C27 H15 119.7 . . ?
C26 C27 H15 119.7 . . ?
C29 C28 C27 120.53(17) . . ?
C29 C28 H16 119.7 . . ?
C27 C28 H16 119.7 . . ?
C28 C29 C30 120.89(17) . . ?
C28 C29 H17 119.6 . . ?
C30 C29 H17 119.6 . . ?
C29 C30 C36 119.02(16) . . ?
C29 C30 C31 122.64(16) . . ?
C36 C30 C31 118.34(16) . . ?
C32 C31 C30 121.49(16) . . ?
C32 C31 H18 119.3 . . ?
C30 C31 H18 119.3 . . ?
C31 C32 C33 121.46(16) . . ?
C31 C32 H19 119.3 . . ?
C33 C32 H19 119.3 . . ?
C34 C33 C35 119.25(16) . . ?
C34 C33 C32 122.33(16) . . ?
C35 C33 C32 118.42(16) . . ?
C33 C34 C21 121.93(16) . . ?
C33 C34 H20 119.0 . . ?
C21 C34 H20 119.0 . . ?
C23 C35 C33 119.43(16) . . ?
C23 C35 C36 120.47(16) . . ?
C33 C35 C36 120.10(16) . . ?
C26 C36 C30 119.88(16) . . ?
C26 C36 C35 119.93(16) . . ?
C30 C36 C35 120.19(17) . . ?

_refine_diff_density_max         0.530
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.121

_shelxl_version_number           2014-3


_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_chemical_absolute_configuration ?
_exptl_crystal_recrystallization_method 'Vapour Deposition'
####################################################################### 
# 
# 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_130301Cu
_audit_block_doi                 10.5517/cc1knyfl
_database_code_depnum_ccdc_archive 'CCDC 1450100'
_audit_update_record             
;
2016-01-27 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H22 S2'
_chemical_formula_moiety         'C40 H22 S2'
_chemical_formula_weight         566.73
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   22.725(7)
_cell_length_b                   3.8289(9)
_cell_length_c                   15.667(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.481(15)
_cell_angle_gamma                90.0000
_cell_volume                     1285.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    184
_cell_measurement_theta_min      12.95
_cell_measurement_theta_max      46.83
_cell_measurement_temperature    90
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588.00
_exptl_absorpt_coefficient_mu    2.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_T_max  0.979

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      90
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            15452
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_theta_max         67.76
_diffrn_reflns_theta_full        67.76
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2339
_reflns_number_gt                1485
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.2278
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2319
_refine_ls_number_parameters     190
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1139P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.670
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.90515(4) 1.1171(3) -0.00071(6) 0.0264(4) Uani 1.0 4 d . . .
C1 C 0.65812(18) 0.8794(9) 0.2453(3) 0.0231(9) Uani 1.0 4 d . . .
C2 C 0.72596(18) 1.1435(9) 0.0647(3) 0.0230(9) Uani 1.0 4 d . . .
C3 C 0.78431(18) 1.1345(10) 0.0521(3) 0.0242(10) Uani 1.0 4 d . . .
C4 C 0.72173(17) 1.0162(10) 0.1486(3) 0.0232(9) Uani 1.0 4 d . . .
C5 C 0.55034(19) 1.1354(10) 0.1095(3) 0.0292(10) Uani 1.0 4 d . . .
C6 C 0.77592(17) 0.8847(9) 0.2158(3) 0.0229(10) Uani 1.0 4 d . . .
C7 C 0.83738(17) 1.0004(11) 0.1169(3) 0.0254(9) Uani 1.0 4 d . . .
C8 C 0.60812(18) 1.1407(10) 0.0941(3) 0.0244(10) Uani 1.0 4 d . . .
C9 C 0.83282(17) 0.8811(9) 0.1998(3) 0.0233(9) Uani 1.0 4 d . . .
C10 C 0.66245(18) 1.0144(11) 0.1629(3) 0.0254(10) Uani 1.0 4 d . . .
C11 C 0.95313(18) 0.8280(10) 0.1552(3) 0.0266(9) Uani 1.0 4 d . . .
C12 C 0.61408(18) 1.2709(11) 0.0106(3) 0.0259(9) Uani 1.0 4 d . . .
C13 C 0.89787(18) 0.9760(11) 0.1004(3) 0.0244(9) Uani 1.0 4 d . . .
C14 C 0.59943(18) 0.8746(10) 0.2571(3) 0.0271(10) Uani 1.0 4 d . . .
C15 C 0.77032(18) 0.7577(11) 0.2997(3) 0.0280(10) Uani 1.0 4 d . . .
C16 C 1.00028(18) 0.8336(10) 0.1158(3) 0.0247(9) Uani 1.0 4 d . . .
C17 C 0.66997(18) 1.2750(12) -0.0028(3) 0.0299(10) Uani 1.0 4 d . . .
C18 C 0.54652(18) 0.9974(11) 0.1903(3) 0.0272(10) Uani 1.0 4 d . . .
C19 C 0.71435(18) 0.7526(11) 0.3130(3) 0.0300(10) Uani 1.0 4 d . . .
C20 C 0.98206(18) 0.9814(10) 0.0306(3) 0.0255(9) Uani 1.0 4 d . . .
H3 H 0.7876 1.2234 -0.0027 0.0290 Uiso 1.0 4 calc R . .
H5 H 0.5140 1.2256 0.0651 0.0350 Uiso 1.0 4 calc R . .
H9 H 0.8691 0.7971 0.2455 0.0280 Uiso 1.0 4 calc R . .
H11 H 0.9586 0.7328 0.2133 0.0320 Uiso 1.0 4 calc R . .
H12 H 0.5781 1.3551 -0.0357 0.0310 Uiso 1.0 4 calc R . .
H14 H 0.5959 0.7856 0.3118 0.0326 Uiso 1.0 4 calc R . .
H15 H 0.8064 0.6765 0.3463 0.0336 Uiso 1.0 4 calc R . .
H16 H 1.0410 0.7438 0.1451 0.0296 Uiso 1.0 4 calc R . .
H17 H 0.6724 1.3664 -0.0579 0.0359 Uiso 1.0 4 calc R . .
H18 H 0.5073 0.9879 0.1994 0.0326 Uiso 1.0 4 calc R . .
H19 H 0.7120 0.6632 0.3684 0.0360 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C13 1.733(5) yes . .
S1 C20 1.730(4) yes . .
C1 C10 1.425(7) yes . .
C1 C14 1.406(7) yes . .
C1 C19 1.446(5) yes . .
C2 C3 1.405(7) yes . .
C2 C4 1.435(6) yes . .
C2 C17 1.447(5) yes . .
C3 C7 1.390(5) yes . .
C4 C6 1.418(5) yes . .
C4 C10 1.437(7) yes . .
C5 C8 1.412(7) yes . .
C5 C18 1.400(7) yes . .
C6 C9 1.396(6) yes . .
C6 C15 1.448(6) yes . .
C7 C9 1.413(6) yes . .
C7 C13 1.484(7) yes . .
C8 C10 1.425(5) yes . .
C8 C12 1.448(6) yes . .
C11 C13 1.384(5) yes . .
C11 C16 1.404(7) yes . .
C12 C17 1.355(7) yes . .
C14 C18 1.387(5) yes . .
C15 C19 1.356(7) yes . .
C16 C20 1.381(6) yes . .
C20 C20 1.457(7) yes . 3_775
C3 H3 0.950 no . .
C5 H5 0.950 no . .
C9 H9 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C13 S1 C20 92.5(2) yes . . .
C10 C1 C14 118.6(4) yes . . .
C10 C1 C19 118.4(4) yes . . .
C14 C1 C19 123.0(4) yes . . .
C3 C2 C4 118.4(4) yes . . .
C3 C2 C17 123.2(4) yes . . .
C4 C2 C17 118.5(4) yes . . .
C2 C3 C7 122.4(4) yes . . .
C2 C4 C6 119.5(4) yes . . .
C2 C4 C10 119.8(4) yes . . .
C6 C4 C10 120.7(4) yes . . .
C8 C5 C18 120.1(4) yes . . .
C4 C6 C9 119.8(4) yes . . .
C4 C6 C15 118.4(4) yes . . .
C9 C6 C15 121.8(4) yes . . .
C3 C7 C9 118.6(4) yes . . .
C3 C7 C13 121.6(4) yes . . .
C9 C7 C13 119.7(3) yes . . .
C5 C8 C10 119.1(4) yes . . .
C5 C8 C12 122.1(4) yes . . .
C10 C8 C12 118.8(4) yes . . .
C6 C9 C7 121.2(4) yes . . .
C1 C10 C4 119.6(4) yes . . .
C1 C10 C8 120.3(4) yes . . .
C4 C10 C8 120.1(4) yes . . .
C13 C11 C16 112.9(4) yes . . .
C8 C12 C17 121.3(4) yes . . .
S1 C13 C7 121.1(3) yes . . .
S1 C13 C11 110.5(4) yes . . .
C7 C13 C11 128.3(4) yes . . .
C1 C14 C18 121.2(4) yes . . .
C6 C15 C19 121.0(4) yes . . .
C11 C16 C20 113.9(4) yes . . .
C2 C17 C12 121.6(4) yes . . .
C5 C18 C14 120.7(5) yes . . .
C1 C19 C15 121.8(4) yes . . .
S1 C20 C16 110.2(4) yes . . .
S1 C20 C20 121.2(3) yes . . 3_775
C16 C20 C20 128.5(4) yes . . 3_775
C2 C3 H3 118.786 no . . .
C7 C3 H3 118.799 no . . .
C8 C5 H5 119.958 no . . .
C18 C5 H5 119.966 no . . .
C6 C9 H9 119.425 no . . .
C7 C9 H9 119.414 no . . .
C13 C11 H11 123.565 no . . .
C16 C11 H11 123.546 no . . .
C8 C12 H12 119.369 no . . .
C17 C12 H12 119.363 no . . .
C1 C14 H14 119.423 no . . .
C18 C14 H14 119.404 no . . .
C6 C15 H15 119.480 no . . .
C19 C15 H15 119.479 no . . .
C11 C16 H16 123.074 no . . .
C20 C16 H16 123.054 no . . .
C2 C17 H17 119.214 no . . .
C12 C17 H17 119.189 no . . .
C5 C18 H18 119.638 no . . .
C14 C18 H18 119.640 no . . .
C1 C19 H19 119.079 no . . .
C15 C19 H19 119.076 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C13 S1 C20 C16 0.1(3) no . . . .
C13 S1 C20 C20 178.2(3) no . . . 3_775
C20 S1 C13 C7 -176.6(3) no . . . .
C20 S1 C13 C11 -0.4(3) no . . . .
C10 C1 C14 C18 0.1(6) no . . . .
C14 C1 C10 C4 -178.9(3) no . . . .
C14 C1 C10 C8 -0.1(5) no . . . .
C10 C1 C19 C15 -0.3(6) no . . . .
C19 C1 C10 C4 1.0(5) no . . . .
C19 C1 C10 C8 179.7(3) no . . . .
C14 C1 C19 C15 179.5(4) no . . . .
C19 C1 C14 C18 -179.7(4) no . . . .
C3 C2 C4 C6 -0.3(5) no . . . .
C3 C2 C4 C10 -178.6(3) no . . . .
C4 C2 C3 C7 1.4(5) no . . . .
C3 C2 C17 C12 178.2(4) no . . . .
C17 C2 C3 C7 -178.6(4) no . . . .
C4 C2 C17 C12 -1.9(6) no . . . .
C17 C2 C4 C6 179.8(3) no . . . .
C17 C2 C4 C10 1.4(5) no . . . .
C2 C3 C7 C9 -2.5(6) no . . . .
C2 C3 C7 C13 176.7(3) no . . . .
C2 C4 C6 C9 0.2(5) no . . . .
C2 C4 C6 C15 -179.9(3) no . . . .
C2 C4 C10 C1 178.4(3) no . . . .
C2 C4 C10 C8 -0.4(6) no . . . .
C6 C4 C10 C1 0.0(6) no . . . .
C6 C4 C10 C8 -178.7(3) no . . . .
C10 C4 C6 C9 178.5(3) no . . . .
C10 C4 C6 C15 -1.6(5) no . . . .
C8 C5 C18 C14 2.0(6) no . . . .
C18 C5 C8 C10 -2.0(6) no . . . .
C18 C5 C8 C12 178.1(3) no . . . .
C4 C6 C9 C7 -1.2(5) no . . . .
C4 C6 C15 C19 2.2(6) no . . . .
C9 C6 C15 C19 -177.9(3) no . . . .
C15 C6 C9 C7 178.9(3) no . . . .
C3 C7 C9 C6 2.4(6) no . . . .
C3 C7 C13 S1 0.4(6) no . . . .
C3 C7 C13 C11 -175.1(4) no . . . .
C9 C7 C13 S1 179.6(3) no . . . .
C9 C7 C13 C11 4.1(6) no . . . .
C13 C7 C9 C6 -176.9(3) no . . . .
C5 C8 C10 C1 1.1(6) no . . . .
C5 C8 C10 C4 179.8(3) no . . . .
C5 C8 C12 C17 179.8(4) no . . . .
C10 C8 C12 C17 -0.1(6) no . . . .
C12 C8 C10 C1 -179.0(3) no . . . .
C12 C8 C10 C4 -0.3(5) no . . . .
C13 C11 C16 C20 -0.6(5) no . . . .
C16 C11 C13 S1 0.6(5) no . . . .
C16 C11 C13 C7 176.5(4) no . . . .
C8 C12 C17 C2 1.2(6) no . . . .
C1 C14 C18 C5 -1.1(6) no . . . .
C6 C15 C19 C1 -1.3(6) no . . . .
C11 C16 C20 S1 0.3(5) no . . . .
C11 C16 C20 C20 -177.7(4) no . . . 3_775
S1 C20 C20 S1 180(377571) no . . 3_775 3_775
S1 C20 C20 C16 2.3(6) no . . 3_775 3_775
C16 C20 C20 S1 -2.3(6) no . . 3_775 3_775
C16 C20 C20 C16 -180(377571) no . . 3_775 3_775

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C3 3.122(5) no . .
S1 C16 3.239(5) no . 3_775
C1 C5 2.830(5) no . .
C1 C6 2.865(7) no . .
C2 C8 2.865(7) no . .
C2 C9 2.821(5) no . .
C3 C6 2.802(7) no . .
C4 C7 2.834(7) no . .
C4 C12 2.843(5) no . .
C4 C19 2.823(7) no . .
C8 C14 2.817(7) no . .
C9 C11 3.047(7) no . .
C10 C15 2.840(5) no . .
C10 C17 2.839(7) no . .
C10 C18 2.808(7) no . .
S1 C11 3.576(4) no . 1_565
S1 C16 3.591(4) no . 1_565
C1 C10 3.568(6) no . 1_545
C2 C17 3.591(6) no . 1_545
C3 C7 3.558(6) no . 1_565
C4 C6 3.580(5) no . 1_565
C5 C5 3.585(6) no . 3_675
C5 C14 3.589(6) no . 1_565
C5 C18 3.546(6) no . 1_565
C6 C4 3.580(5) no . 1_545
C7 C3 3.558(6) no . 1_545
C8 C12 3.597(6) no . 1_545
C10 C1 3.568(6) no . 1_565
C11 S1 3.576(4) no . 1_545
C11 C11 3.579(6) no . 2_745
C11 C11 3.579(6) no . 2_755
C11 C13 3.498(6) no . 1_545
C12 C8 3.597(6) no . 1_565
C13 C11 3.498(6) no . 1_565
C14 C5 3.589(6) no . 1_545
C16 S1 3.591(4) no . 1_545
C16 C20 3.497(6) no . 1_545
C17 C2 3.591(6) no . 1_565
C18 C5 3.546(6) no . 1_545
C20 C16 3.497(6) no . 1_565
S1 H3 2.6914 no . .
S1 H11 3.4879 no . .
S1 H16 3.4772 no . .
S1 H16 2.9568 no . 3_775
C1 H15 3.3028 no . .
C1 H18 3.2859 no . .
C2 H12 3.3006 no . .
C3 H9 3.2669 no . .
C3 H17 2.7013 no . .
C4 H3 3.2961 no . .
C4 H9 3.2915 no . .
C4 H15 3.3178 no . .
C4 H17 3.3321 no . .
C5 H12 2.6905 no . .
C5 H14 3.2746 no . .
C6 H19 3.2954 no . .
C7 H11 2.8534 no . .
C8 H17 3.2981 no . .
C8 H18 3.2915 no . .
C9 H3 3.2664 no . .
C9 H11 2.8517 no . .
C9 H15 2.6749 no . .
C10 H5 3.3064 no . .
C10 H12 3.3279 no . .
C10 H14 3.2938 no . .
C10 H19 3.3201 no . .
C11 H9 2.7326 no . .
C12 H5 2.6874 no . .
C13 H3 2.6617 no . .
C13 H9 2.6570 no . .
C13 H16 3.2162 no . .
C14 H5 3.2760 no . .
C14 H19 2.6954 no . .
C15 H9 2.6562 no . .
C17 H3 2.6805 no . .
C19 H14 2.6875 no . .
C20 H11 3.2259 no . .
C20 H16 2.8271 no . 3_775
H3 H17 2.5274 no . .
H5 H12 2.5279 no . .
H5 H18 2.3443 no . .
H9 H11 2.2660 no . .
H9 H15 2.4963 no . .
H11 H16 2.4471 no . .
H12 H17 2.2839 no . .
H14 H18 2.3234 no . .
H14 H19 2.5305 no . .
H15 H19 2.2849 no . .
S1 H15 2.9081 no . 4_564
C1 H17 3.1450 no . 4_575
C1 H19 3.5562 no . 1_565
C2 H17 3.5300 no . 1_545
C2 H19 3.2080 no . 4_564
C3 H3 3.5996 no . 1_545
C3 H19 3.0215 no . 4_564
C5 H5 3.5942 no . 1_545
C5 H5 2.9773 no . 3_675
C5 H5 3.5971 no . 3_685
C5 H12 3.3369 no . 3_675
C5 H12 3.3781 no . 3_685
C6 H15 3.5926 no . 1_565
C7 H3 3.4969 no . 1_545
C7 H9 3.5942 no . 1_565
C8 H5 3.3577 no . 3_675
C8 H12 3.5668 no . 1_545
C9 H16 3.3770 no . 2_755
C11 H11 3.5735 no . 1_565
C11 H11 3.2725 no . 2_745
C11 H11 2.8136 no . 2_755
C11 H16 3.4737 no . 2_755
C12 H5 3.3455 no . 3_675
C12 H5 3.3606 no . 3_685
C12 H14 3.4490 no . 4_574
C13 H11 3.4351 no . 1_565
C14 H12 3.5909 no . 4_575
C14 H14 3.5991 no . 1_565
C14 H17 2.9885 no . 4_575
C14 H18 3.1045 no . 2_645
C14 H18 3.5999 no . 2_655
C15 H3 3.5090 no . 4_565
C15 H3 3.5873 no . 4_575
C16 H9 3.5183 no . 2_755
C16 H11 3.4157 no . 2_745
C16 H11 2.9517 no . 2_755
C16 H16 3.5959 no . 1_565
C17 H14 3.5514 no . 4_564
C17 H14 3.2917 no . 4_574
C17 H17 3.5892 no . 1_545
C17 H19 3.0146 no . 4_564
C17 H19 3.3017 no . 4_574
C18 H5 3.4873 no . 1_545
C18 H12 3.3370 no . 3_675
C18 H14 3.5453 no . 1_565
C18 H14 3.4101 no . 2_655
C18 H18 3.1144 no . 2_645
C18 H18 3.0689 no . 2_655
C19 H3 3.3498 no . 4_565
C19 H3 3.4533 no . 4_575
C19 H17 3.4498 no . 4_565
C19 H17 2.9003 no . 4_575
C19 H19 3.5974 no . 1_565
C20 H16 3.4544 no . 1_565
H3 C3 3.5996 no . 1_565
H3 C7 3.4969 no . 1_565
H3 C15 3.5090 no . 4_564
H3 C15 3.5873 no . 4_574
H3 C19 3.3498 no . 4_564
H3 C19 3.4533 no . 4_574
H3 H15 2.9663 no . 4_564
H3 H15 3.4253 no . 4_574
H3 H19 2.6280 no . 4_564
H3 H19 3.1989 no . 4_574
H5 C5 3.5942 no . 1_565
H5 C5 2.9773 no . 3_675
H5 C5 3.5971 no . 3_685
H5 C8 3.3577 no . 3_675
H5 C12 3.3455 no . 3_675
H5 C12 3.3606 no . 3_685
H5 C18 3.4873 no . 1_565
H5 H5 2.5847 no . 3_675
H5 H5 2.8479 no . 3_685
H5 H12 2.9828 no . 3_675
H5 H12 2.5552 no . 3_685
H9 C7 3.5942 no . 1_545
H9 C16 3.5183 no . 2_745
H9 H16 3.0432 no . 2_745
H9 H16 2.7746 no . 2_755
H11 C11 3.5735 no . 1_545
H11 C11 2.8136 no . 2_745
H11 C11 3.2725 no . 2_755
H11 C13 3.4351 no . 1_545
H11 C16 2.9517 no . 2_745
H11 C16 3.4157 no . 2_755
H11 H11 2.6623 no . 2_745
H11 H11 2.6623 no . 2_755
H11 H16 2.9010 no . 2_745
H11 H16 2.9559 no . 2_755
H12 C5 3.3369 no . 3_675
H12 C5 3.3781 no . 3_685
H12 C8 3.5668 no . 1_565
H12 C14 3.5909 no . 4_574
H12 C18 3.3370 no . 3_675
H12 H5 2.9828 no . 3_675
H12 H5 2.5552 no . 3_685
H12 H14 3.5408 no . 4_564
H12 H14 2.9002 no . 4_574
H12 H18 2.9577 no . 3_675
H14 C12 3.4490 no . 4_575
H14 C14 3.5991 no . 1_545
H14 C17 3.5514 no . 4_565
H14 C17 3.2917 no . 4_575
H14 C18 3.5453 no . 1_545
H14 C18 3.4101 no . 2_645
H14 H12 3.5408 no . 4_565
H14 H12 2.9002 no . 4_575
H14 H17 3.3249 no . 4_565
H14 H17 2.5686 no . 4_575
H14 H18 2.5606 no . 2_645
H14 H18 3.5338 no . 2_655
H15 S1 2.9081 no . 4_565
H15 C6 3.5926 no . 1_545
H15 H3 2.9663 no . 4_565
H15 H3 3.4253 no . 4_575
H16 C9 3.3770 no . 2_745
H16 C11 3.4737 no . 2_745
H16 C16 3.5959 no . 1_545
H16 C20 3.4544 no . 1_545
H16 H9 2.7746 no . 2_745
H16 H9 3.0432 no . 2_755
H16 H11 2.9559 no . 2_745
H16 H11 2.9010 no . 2_755
H17 C1 3.1450 no . 4_574
H17 C2 3.5300 no . 1_565
H17 C14 2.9885 no . 4_574
H17 C17 3.5892 no . 1_565
H17 C19 3.4498 no . 4_564
H17 C19 2.9003 no . 4_574
H17 H14 3.3249 no . 4_564
H17 H14 2.5686 no . 4_574
H17 H19 2.6361 no . 4_564
H17 H19 2.4661 no . 4_574
H18 C14 3.5999 no . 2_645
H18 C14 3.1045 no . 2_655
H18 C18 3.0689 no . 2_645
H18 C18 3.1144 no . 2_655
H18 H12 2.9577 no . 3_675
H18 H14 3.5338 no . 2_645
H18 H14 2.5606 no . 2_655
H18 H18 2.5768 no . 2_645
H18 H18 2.5768 no . 2_655
H19 C1 3.5562 no . 1_545
H19 C2 3.2080 no . 4_565
H19 C3 3.0215 no . 4_565
H19 C17 3.0146 no . 4_565
H19 C17 3.3017 no . 4_575
H19 C19 3.5974 no . 1_545
H19 H3 2.6280 no . 4_565
H19 H3 3.1989 no . 4_575
H19 H17 2.6361 no . 4_565
H19 H17 2.4661 no . 4_575
#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        BPy2T
_chemical_name_common            5,5'-di(pyren-2-yl)-2,2'-bithiophene
_exptl_crystal_recrystallization_method 'Vapour Deposition'
