# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Yunqi Liu'
_publ_contact_author_address     
;
Chinese Academy of Sciences
Institute of Chemistry
Beijing
100080
CHINA
;

_publ_contact_author_email       LIUYQ@MAIL.ICCAS.AC.CN

_publ_section_title              
;
Novel butterfly pyrene based organic semiconductors
for field effect transistors
;
loop_
_publ_author_name
'Yunqi Liu'
'Shiyan Chen'
'Yongqiang Ma'
'Ting Qi'
'Wenfeng Qiu'
;
Kuizhan Shao
;
'Zhongmin Su'
'Xiaobo Sun'
'Ying Wang'
'Gui Yu'
'Hengjun Zhang'
;
Daoben Zhu
;

data_1
_database_code_depnum_ccdc_archive 'CCDC 287257'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H11 F6'
_chemical_formula_weight         389.31

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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                   20.664(4)
_cell_length_b                   12.130(2)
_cell_length_c                   14.363(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.894(3)
_cell_angle_gamma                90.00
_cell_volume                     3595.4(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    1581
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      23.55

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.629462
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            9896
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         26.36
_reflns_number_total             3651
_reflns_number_gt                1503
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0532P)^2^+1.7161P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3651
_refine_ls_number_parameters     335
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1572
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.004
_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 1.01789(16) 0.6472(3) 0.0349(2) 0.0676(10) Uani 1 1 d . . .
C2 C 0.99606(16) 0.7267(3) 0.0984(2) 0.0697(10) Uani 1 1 d . . .
C3 C 0.94673(16) 0.6965(4) 0.1563(2) 0.0738(11) Uani 1 1 d . . .
H3 H 0.9310 0.7497 0.1959 0.089 Uiso 1 1 calc R . .
C4 C 0.92004(15) 0.5924(4) 0.1580(2) 0.0681(10) Uani 1 1 d . . .
C5 C 0.94080(15) 0.5123(3) 0.0955(2) 0.0668(10) Uani 1 1 d . . .
C6 C 0.98977(16) 0.5408(3) 0.0328(2) 0.0662(10) Uani 1 1 d . . .
C7 C 1.06636(16) 0.6714(3) -0.0304(2) 0.0772(11) Uani 1 1 d . . .
H7 H 1.0848 0.7413 -0.0305 0.093 Uiso 1 1 calc R . .
C8 C 0.91425(17) 0.4046(4) 0.0915(2) 0.0762(11) Uani 1 1 d . . .
H8 H 0.8825 0.3858 0.1324 0.091 Uiso 1 1 calc R . .
C9 C 1.02358(18) 0.8398(4) 0.1089(2) 0.0698(11) Uani 1 1 d . . .
C10 C 1.0894(2) 0.8576(4) 0.1246(3) 0.0831(12) Uani 1 1 d . . .
H10 H 1.1177 0.7980 0.1246 0.100 Uiso 1 1 calc R . .
C11 C 1.1135(2) 0.9618(5) 0.1401(3) 0.0868(12) Uani 1 1 d . . .
H11 H 1.1578 0.9729 0.1500 0.104 Uiso 1 1 calc R . .
C12 C 1.0715(2) 1.0499(4) 0.1409(2) 0.0826(12) Uani 1 1 d . A .
C13 C 1.0056(2) 1.0333(4) 0.1267(2) 0.0857(12) Uani 1 1 d . . .
H13 H 0.9773 1.0927 0.1280 0.103 Uiso 1 1 calc R . .
C14 C 0.98217(19) 0.9289(4) 0.1106(2) 0.0790(11) Uani 1 1 d . . .
H14 H 0.9378 0.9180 0.1008 0.095 Uiso 1 1 calc R . .
C15 C 0.87171(15) 0.5699(3) 0.2293(2) 0.0686(10) Uani 1 1 d . . .
C16 C 0.81667(16) 0.6343(4) 0.2332(2) 0.0863(13) Uani 1 1 d . . .
H16 H 0.8082 0.6885 0.1884 0.104 Uiso 1 1 calc R . .
C17 C 0.77404(17) 0.6187(5) 0.3034(3) 0.1030(15) Uani 1 1 d . . .
H17 H 0.7374 0.6628 0.3057 0.124 Uiso 1 1 calc R . .
C18 C 0.78565(18) 0.5386(5) 0.3693(3) 0.0970(15) Uani 1 1 d . B .
C19 C 0.84024(19) 0.4754(4) 0.3668(2) 0.0947(14) Uani 1 1 d . . .
H19 H 0.8486 0.4215 0.4119 0.114 Uiso 1 1 calc R . .
C20 C 0.88323(17) 0.4916(4) 0.2970(2) 0.0847(12) Uani 1 1 d . . .
H20 H 0.9205 0.4487 0.2961 0.102 Uiso 1 1 calc R . .
C21 C 1.0969(3) 1.1608(5) 0.1583(3) 0.1088(16) Uani 1 1 d D . .
C22 C 0.7380(2) 0.5205(5) 0.4446(4) 0.130(2) Uani 1 1 d D . .
F1 F 1.0626(4) 1.2452(5) 0.1287(6) 0.152(3) Uani 0.65 1 d PDU A 1
F2 F 1.1101(3) 1.1799(6) 0.2505(3) 0.1213(19) Uani 0.65 1 d PDU A 1
F3 F 1.1589(3) 1.1788(4) 0.1283(5) 0.1365(17) Uani 0.65 1 d PDU A 1
F1' F 1.0459(5) 1.2247(10) 0.1856(9) 0.143(5) Uani 0.35 1 d PDU A 2
F2' F 1.1414(7) 1.1797(15) 0.2198(10) 0.197(7) Uani 0.35 1 d PDU A 2
F3' F 1.1116(7) 1.2091(9) 0.0785(6) 0.140(3) Uani 0.35 1 d PDU A 2
F4 F 0.7530(7) 0.5954(14) 0.5151(9) 0.130(4) Uani 0.33 1 d PDU B 1
F5 F 0.6771(4) 0.5344(15) 0.4181(10) 0.110(4) Uani 0.33 1 d PDU B 1
F6 F 0.7462(9) 0.4152(10) 0.4829(14) 0.168(6) Uani 0.33 1 d PDU B 1
F4' F 0.7623(7) 0.4600(13) 0.5162(8) 0.101(4) Uani 0.33 1 d PDU B 2
F5' F 0.7212(10) 0.6261(8) 0.4788(13) 0.150(5) Uani 0.33 1 d PDU B 2
F6' F 0.6846(6) 0.4708(15) 0.4103(10) 0.122(5) Uani 0.33 1 d PDU B 2
F4A F 0.7626(6) 0.5175(15) 0.5287(7) 0.097(4) Uani 0.33 1 d PDU B 3
F5A F 0.6885(6) 0.5968(13) 0.4361(10) 0.122(4) Uani 0.33 1 d PDU B 3
F6A F 0.7052(8) 0.4183(10) 0.4258(11) 0.134(5) Uani 0.33 1 d PDU B 3

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.064(2) 0.091(3) 0.0497(19) 0.0204(19) 0.0225(17) 0.026(2)
C2 0.070(2) 0.096(3) 0.0452(18) 0.016(2) 0.0166(17) 0.028(2)
C3 0.061(2) 0.115(3) 0.0465(19) 0.007(2) 0.0153(17) 0.023(2)
C4 0.055(2) 0.108(3) 0.0426(18) 0.011(2) 0.0161(16) 0.019(2)
C5 0.061(2) 0.097(3) 0.0446(19) 0.0171(19) 0.0175(16) 0.026(2)
C6 0.059(2) 0.098(3) 0.0429(18) 0.0198(19) 0.0196(15) 0.029(2)
C7 0.077(2) 0.097(3) 0.059(2) 0.025(2) 0.0303(19) 0.024(2)
C8 0.072(2) 0.106(3) 0.054(2) 0.021(2) 0.0303(18) 0.026(2)
C9 0.067(2) 0.101(3) 0.0428(19) 0.0172(19) 0.0198(17) 0.031(2)
C10 0.080(3) 0.102(4) 0.070(2) 0.026(2) 0.029(2) 0.029(3)
C11 0.078(3) 0.117(4) 0.067(2) 0.022(3) 0.021(2) 0.022(3)
C12 0.100(3) 0.100(4) 0.049(2) 0.001(2) 0.009(2) 0.015(3)
C13 0.090(3) 0.116(4) 0.052(2) -0.006(2) 0.005(2) 0.036(3)
C14 0.076(3) 0.106(3) 0.055(2) -0.002(2) 0.0098(19) 0.022(3)
C15 0.052(2) 0.116(3) 0.0390(17) 0.0040(19) 0.0126(15) 0.015(2)
C16 0.059(2) 0.141(4) 0.060(2) 0.005(2) 0.0158(18) 0.022(2)
C17 0.053(2) 0.186(5) 0.071(3) -0.005(3) 0.020(2) 0.021(3)
C18 0.057(2) 0.183(5) 0.053(2) -0.003(3) 0.0205(19) -0.008(3)
C19 0.076(3) 0.156(4) 0.053(2) 0.018(2) 0.017(2) 0.002(3)
C20 0.067(2) 0.137(4) 0.052(2) 0.013(2) 0.0212(18) 0.017(2)
C21 0.110(4) 0.140(6) 0.076(3) -0.004(4) -0.008(3) 0.030(4)
C22 0.077(4) 0.226(9) 0.087(4) -0.014(5) 0.022(3) -0.012(5)
F1 0.152(5) 0.106(4) 0.189(6) 0.024(4) -0.070(5) 0.013(4)
F2 0.109(4) 0.160(4) 0.094(3) -0.027(3) 0.004(3) -0.025(3)
F3 0.139(4) 0.129(4) 0.146(4) -0.008(3) 0.050(4) -0.018(3)
F1' 0.156(8) 0.114(8) 0.161(8) -0.013(6) 0.019(7) 0.006(6)
F2' 0.158(10) 0.217(10) 0.208(11) 0.001(9) -0.073(9) -0.002(8)
F3' 0.163(8) 0.131(7) 0.126(7) 0.000(6) 0.013(6) -0.035(6)
F4 0.118(8) 0.199(10) 0.076(6) 0.002(7) 0.035(5) 0.012(8)
F5 0.078(6) 0.121(8) 0.135(7) -0.012(7) 0.048(5) -0.033(7)
F6 0.153(10) 0.223(11) 0.134(10) 0.023(8) 0.056(8) -0.033(9)
F4' 0.119(7) 0.133(9) 0.054(5) -0.015(6) 0.038(5) -0.035(7)
F5' 0.129(9) 0.214(10) 0.115(9) -0.017(7) 0.069(7) 0.018(8)
F6' 0.073(7) 0.145(10) 0.150(8) 0.036(8) 0.028(5) 0.009(7)
F4A 0.113(6) 0.114(8) 0.067(6) 0.005(6) 0.036(5) -0.006(7)
F5A 0.064(6) 0.191(10) 0.116(8) -0.016(7) 0.049(5) -0.004(6)
F6A 0.085(7) 0.191(9) 0.128(8) 0.032(7) 0.028(6) -0.017(7)

_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 1.415(5) . ?
C1 C2 1.417(5) . ?
C1 C7 1.437(4) . ?
C2 C3 1.396(4) . ?
C2 C9 1.491(5) . ?
C3 C4 1.379(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(5) . ?
C4 C15 1.492(4) . ?
C5 C8 1.417(5) . ?
C5 C6 1.430(4) . ?
C6 C6 1.444(7) 5_765 ?
C7 C8 1.348(5) 5_765 ?
C7 H7 0.9300 . ?
C8 C7 1.348(5) 5_765 ?
C8 H8 0.9300 . ?
C9 C14 1.379(5) . ?
C9 C10 1.384(5) . ?
C10 C11 1.372(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(5) . ?
C12 C21 1.462(6) . ?
C13 C14 1.372(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.372(5) . ?
C15 C16 1.383(4) . ?
C16 C17 1.384(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.369(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.366(5) . ?
C18 C22 1.515(6) . ?
C19 C20 1.387(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 F2' 1.263(9) . ?
C21 F1 1.303(6) . ?
C21 F3' 1.337(8) . ?
C21 F2 1.358(6) . ?
C21 F1' 1.381(9) . ?
C21 F3 1.389(6) . ?
C22 F4A 1.287(8) . ?
C22 F5 1.307(9) . ?
C22 F6' 1.330(9) . ?
C22 F4' 1.341(9) . ?
C22 F5A 1.380(9) . ?
C22 F4 1.385(9) . ?
C22 F6 1.397(9) . ?
C22 F5' 1.421(9) . ?
C22 F6A 1.431(9) . ?

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 119.4(3) . . ?
C6 C1 C7 118.2(3) . . ?
C2 C1 C7 122.4(4) . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 C9 117.8(3) . . ?
C1 C2 C9 124.1(3) . . ?
C4 C3 C2 123.7(4) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 C15 117.5(3) . . ?
C5 C4 C15 123.3(4) . . ?
C4 C5 C8 122.2(3) . . ?
C4 C5 C6 119.0(4) . . ?
C8 C5 C6 118.8(3) . . ?
C1 C6 C5 120.6(3) . . ?
C1 C6 C6 120.3(4) . 5_765 ?
C5 C6 C6 119.0(5) . 5_765 ?
C8 C7 C1 121.7(4) 5_765 . ?
C8 C7 H7 119.2 5_765 . ?
C1 C7 H7 119.2 . . ?
C7 C8 C5 122.0(3) 5_765 . ?
C7 C8 H8 119.0 5_765 . ?
C5 C8 H8 119.0 . . ?
C14 C9 C10 118.7(4) . . ?
C14 C9 C2 119.3(4) . . ?
C10 C9 C2 121.8(4) . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 120.2(5) . . ?
C11 C12 C21 119.7(5) . . ?
C13 C12 C21 120.1(5) . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C9 120.8(4) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C20 C15 C16 118.4(3) . . ?
C20 C15 C4 121.0(3) . . ?
C16 C15 C4 120.3(3) . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 C22 120.3(5) . . ?
C17 C18 C22 120.0(4) . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 121.1(4) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
F2' C21 F1 116.8(10) . . ?
F2' C21 F3' 109.4(9) . . ?
F1 C21 F3' 61.2(6) . . ?
F2' C21 F2 35.3(8) . . ?
F1 C21 F2 105.3(6) . . ?
F3' C21 F2 136.0(7) . . ?
F2' C21 F1' 103.8(9) . . ?
F1 C21 F1' 40.8(5) . . ?
F3' C21 F1' 102.0(8) . . ?
F2 C21 F1' 75.3(6) . . ?
F2' C21 F3 62.5(8) . . ?
F1 C21 F3 105.7(6) . . ?
F3' C21 F3 54.0(6) . . ?
F2 C21 F3 97.6(5) . . ?
F1' C21 F3 136.8(8) . . ?
F2' C21 C12 121.9(9) . . ?
F1 C21 C12 118.9(5) . . ?
F3' C21 C12 110.6(6) . . ?
F2 C21 C12 112.1(5) . . ?
F1' C21 C12 107.1(7) . . ?
F3 C21 C12 114.8(5) . . ?
F4A C22 F5 127.2(10) . . ?
F4A C22 F6' 128.0(10) . . ?
F5 C22 F6' 35.1(6) . . ?
F4A C22 F4' 31.7(6) . . ?
F5 C22 F4' 127.7(10) . . ?
F6' C22 F4' 107.9(9) . . ?
F4A C22 F5A 110.9(8) . . ?
F5 C22 F5A 35.8(6) . . ?
F6' C22 F5A 71.0(7) . . ?
F4' C22 F5A 133.0(9) . . ?
F4A C22 F4 43.0(6) . . ?
F5 C22 F4 107.7(8) . . ?
F6' C22 F4 136.0(9) . . ?
F4' C22 F4 74.7(7) . . ?
F5A C22 F4 76.2(8) . . ?
F4A C22 F6 64.6(8) . . ?
F5 C22 F6 109.1(9) . . ?
F6' C22 F6 79.2(9) . . ?
F4' C22 F6 33.3(7) . . ?
F5A C22 F6 136.2(9) . . ?
F4 C22 F6 107.1(8) . . ?
F4A C22 F5' 78.0(8) . . ?
F5 C22 F5' 74.7(8) . . ?
F6' C22 F5' 108.9(8) . . ?
F4' C22 F5' 108.4(8) . . ?
F5A C22 F5' 39.9(6) . . ?
F4 C22 F5' 37.3(7) . . ?
F6 C22 F5' 135.5(9) . . ?
F4A C22 F6A 108.2(8) . . ?
F5 C22 F6A 67.5(7) . . ?
F6' C22 F6A 33.1(6) . . ?
F4' C22 F6A 80.0(8) . . ?
F5A C22 F6A 102.8(7) . . ?
F4 C22 F6A 142.4(8) . . ?
F6 C22 F6A 47.9(7) . . ?
F5' C22 F6A 136.3(9) . . ?
F4A C22 C18 115.8(7) . . ?
F5 C22 C18 115.1(7) . . ?
F6' C22 C18 111.0(8) . . ?
F4' C22 C18 113.3(7) . . ?
F5A C22 C18 110.2(7) . . ?
F4 C22 C18 107.3(7) . . ?
F6 C22 C18 110.1(8) . . ?
F5' C22 C18 107.2(7) . . ?
F6A C22 C18 108.1(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 -0.6(5) . . . . ?
C7 C1 C2 C3 177.2(3) . . . . ?
C6 C1 C2 C9 177.9(3) . . . . ?
C7 C1 C2 C9 -4.3(5) . . . . ?
C1 C2 C3 C4 2.9(5) . . . . ?
C9 C2 C3 C4 -175.6(3) . . . . ?
C2 C3 C4 C5 -3.1(5) . . . . ?
C2 C3 C4 C15 174.8(3) . . . . ?
C3 C4 C5 C8 -178.2(3) . . . . ?
C15 C4 C5 C8 3.9(5) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C15 C4 C5 C6 -176.9(3) . . . . ?
C2 C1 C6 C5 -1.5(5) . . . . ?
C7 C1 C6 C5 -179.3(3) . . . . ?
C2 C1 C6 C6 178.6(3) . . . 5_765 ?
C7 C1 C6 C6 0.7(5) . . . 5_765 ?
C4 C5 C6 C1 1.3(5) . . . . ?
C8 C5 C6 C1 -179.5(3) . . . . ?
C4 C5 C6 C6 -178.8(3) . . . 5_765 ?
C8 C5 C6 C6 0.4(5) . . . 5_765 ?
C6 C1 C7 C8 -1.0(5) . . . 5_765 ?
C2 C1 C7 C8 -178.8(3) . . . 5_765 ?
C4 C5 C8 C7 179.0(3) . . . 5_765 ?
C6 C5 C8 C7 -0.2(5) . . . 5_765 ?
C3 C2 C9 C14 -49.0(4) . . . . ?
C1 C2 C9 C14 132.6(3) . . . . ?
C3 C2 C9 C10 125.7(3) . . . . ?
C1 C2 C9 C10 -52.7(5) . . . . ?
C14 C9 C10 C11 -1.0(5) . . . . ?
C2 C9 C10 C11 -175.8(3) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C10 C11 C12 C21 179.4(4) . . . . ?
C11 C12 C13 C14 -0.8(5) . . . . ?
C21 C12 C13 C14 -179.9(4) . . . . ?
C12 C13 C14 C9 0.3(5) . . . . ?
C10 C9 C14 C13 0.6(5) . . . . ?
C2 C9 C14 C13 175.4(3) . . . . ?
C3 C4 C15 C20 -117.7(4) . . . . ?
C5 C4 C15 C20 60.1(5) . . . . ?
C3 C4 C15 C16 56.8(5) . . . . ?
C5 C4 C15 C16 -125.4(4) . . . . ?
C20 C15 C16 C17 -0.8(6) . . . . ?
C4 C15 C16 C17 -175.4(4) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C16 C17 C18 C19 1.3(7) . . . . ?
C16 C17 C18 C22 -178.7(4) . . . . ?
C17 C18 C19 C20 -0.8(7) . . . . ?
C22 C18 C19 C20 179.2(4) . . . . ?
C16 C15 C20 C19 1.3(6) . . . . ?
C4 C15 C20 C19 175.9(4) . . . . ?
C18 C19 C20 C15 -0.6(6) . . . . ?
C11 C12 C21 F2' -41.6(12) . . . . ?
C13 C12 C21 F2' 137.5(11) . . . . ?
C11 C12 C21 F1 156.8(7) . . . . ?
C13 C12 C21 F1 -24.1(8) . . . . ?
C11 C12 C21 F3' 89.1(9) . . . . ?
C13 C12 C21 F3' -91.8(9) . . . . ?
C11 C12 C21 F2 -79.9(6) . . . . ?
C13 C12 C21 F2 99.2(5) . . . . ?
C11 C12 C21 F1' -160.5(7) . . . . ?
C13 C12 C21 F1' 18.6(8) . . . . ?
C11 C12 C21 F3 30.3(7) . . . . ?
C13 C12 C21 F3 -150.6(5) . . . . ?
C19 C18 C22 F4A 50.2(11) . . . . ?
C17 C18 C22 F4A -129.8(10) . . . . ?
C19 C18 C22 F5 -144.3(10) . . . . ?
C17 C18 C22 F5 35.7(11) . . . . ?
C19 C18 C22 F6' -106.3(10) . . . . ?
C17 C18 C22 F6' 73.7(11) . . . . ?
C19 C18 C22 F4' 15.4(11) . . . . ?
C17 C18 C22 F4' -164.6(9) . . . . ?
C19 C18 C22 F5A 177.1(10) . . . . ?
C17 C18 C22 F5A -2.9(11) . . . . ?
C19 C18 C22 F4 95.8(10) . . . . ?
C17 C18 C22 F4 -84.2(10) . . . . ?
C19 C18 C22 F6 -20.4(13) . . . . ?
C17 C18 C22 F6 159.6(12) . . . . ?
C19 C18 C22 F5' 134.9(11) . . . . ?
C17 C18 C22 F5' -45.1(12) . . . . ?
C19 C18 C22 F6A -71.3(10) . . . . ?
C17 C18 C22 F6A 108.7(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.36
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.033

#__________________________________________________________________________

data_2
_database_code_depnum_ccdc_archive 'CCDC 287258'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H9 S2'
_chemical_formula_weight         265.35

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   P21/c

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                   13.794(5)
_cell_length_b                   8.637(5)
_cell_length_c                   11.009(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 112.400(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     1212.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      23.55

_exptl_crystal_description       plate
_exptl_crystal_colour            transparent
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            7270
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         28.46
_reflns_number_total             2859
_reflns_number_gt                1852
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1964P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2859
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0815
_refine_ls_wR_factor_ref         0.2856
_refine_ls_wR_factor_gt          0.2584
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.28617(9) 0.31822(14) 0.27079(11) 0.0569(4) Uani 1 1 d . . .
S2 S 0.37583(11) 0.59122(18) 0.84919(12) 0.0724(5) Uani 1 1 d . . .
C7 C 0.3855(2) 0.8119(4) 0.6838(3) 0.0283(7) Uani 1 1 d . . .
H7 H 0.3747 0.8716 0.6094 0.034 Uiso 1 1 calc R . .
C13 C 0.0498(3) 0.5103(4) 0.4946(3) 0.0307(7) Uani 1 1 d . . .
C14 C 0.0659(2) 0.4604(4) 0.3811(3) 0.0308(7) Uani 1 1 d . . .
C15 C -0.0187(3) 0.3819(4) 0.2804(3) 0.0368(8) Uani 1 1 d . . .
H15 H -0.0081 0.3420 0.2080 0.044 Uiso 1 1 calc R . .
C10 C 0.2442(3) 0.5567(4) 0.4773(3) 0.0348(8) Uani 1 1 d . . .
H10 H 0.3086 0.5732 0.4704 0.042 Uiso 1 1 calc R . .
C4 C 0.1842(3) 0.4398(4) 0.2537(3) 0.0346(8) Uani 1 1 d . . .
C12 C 0.1335(3) 0.5825(4) 0.6009(3) 0.0319(8) Uani 1 1 d . . .
C3 C 0.1308(3) 0.4811(5) 0.1220(3) 0.0385(8) Uani 1 1 d . . .
H3 H 0.0737 0.5479 0.0919 0.046 Uiso 1 1 calc R . .
C9 C 0.1636(3) 0.4875(4) 0.3712(3) 0.0329(8) Uani 1 1 d . . .
C11 C 0.2326(3) 0.6015(4) 0.5916(3) 0.0341(8) Uani 1 1 d . . .
C8 C 0.3229(3) 0.6700(4) 0.6977(3) 0.0375(8) Uani 1 1 d . . .
C16 C -0.1124(3) 0.3647(4) 0.2885(3) 0.0360(8) Uani 1 1 d . . .
H16 H -0.1659 0.3167 0.2196 0.043 Uiso 1 1 calc R . .
C2 C 0.1754(3) 0.4074(5) 0.0403(4) 0.0474(10) Uani 1 1 d . . .
H2 H 0.1490 0.4191 -0.0505 0.057 Uiso 1 1 calc R . .
C1 C 0.2589(4) 0.3193(5) 0.1060(4) 0.0565(12) Uani 1 1 d . . .
H1 H 0.2975 0.2652 0.0666 0.068 Uiso 1 1 calc R . .
C5 C 0.4681(3) 0.7234(6) 0.9040(4) 0.0637(14) Uani 1 1 d . . .
H5 H 0.5176 0.7239 0.9897 0.076 Uiso 1 1 calc R . .
C6 C 0.4659(4) 0.8300(6) 0.8154(5) 0.0639(13) Uani 1 1 d . . .
H6 H 0.5133 0.9118 0.8364 0.077 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0579(8) 0.0675(8) 0.0440(7) 0.0034(5) 0.0178(5) 0.0250(5)
S2 0.0680(9) 0.0910(11) 0.0454(7) 0.0023(6) 0.0071(6) -0.0118(7)
C7 0.0209(14) 0.0335(16) 0.0188(14) -0.0019(12) -0.0055(11) -0.0040(12)
C13 0.0327(17) 0.0357(17) 0.0211(14) 0.0012(12) 0.0073(13) 0.0000(13)
C14 0.0292(16) 0.0367(17) 0.0220(15) 0.0008(13) 0.0046(13) 0.0032(14)
C15 0.044(2) 0.0413(19) 0.0248(16) -0.0077(14) 0.0126(15) -0.0057(15)
C10 0.0308(17) 0.044(2) 0.0280(16) 0.0005(14) 0.0095(14) -0.0014(15)
C4 0.0299(17) 0.045(2) 0.0270(16) -0.0033(14) 0.0082(13) 0.0005(14)
C12 0.0303(17) 0.0350(17) 0.0267(16) -0.0026(13) 0.0067(14) -0.0010(13)
C3 0.0354(18) 0.049(2) 0.0315(18) -0.0044(15) 0.0126(15) 0.0007(16)
C9 0.0328(17) 0.0378(17) 0.0265(16) 0.0000(14) 0.0095(14) 0.0012(14)
C11 0.0319(18) 0.0382(18) 0.0268(17) -0.0008(13) 0.0051(14) 0.0002(14)
C8 0.0319(18) 0.045(2) 0.0334(18) -0.0057(15) 0.0103(15) 0.0003(15)
C16 0.0340(18) 0.0453(19) 0.0242(16) -0.0055(14) 0.0061(14) -0.0049(16)
C2 0.052(2) 0.062(3) 0.0281(19) -0.0078(17) 0.0148(17) -0.006(2)
C1 0.062(3) 0.066(3) 0.049(2) -0.017(2) 0.030(2) 0.006(2)
C5 0.043(2) 0.094(4) 0.036(2) -0.015(2) -0.0048(18) 0.009(2)
C6 0.047(3) 0.072(3) 0.066(3) -0.017(3) 0.014(2) -0.025(2)

_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 1.706(5) . ?
S1 C4 1.708(4) . ?
S2 C5 1.644(5) . ?
S2 C8 1.688(4) . ?
C7 C6 1.459(5) . ?
C7 C8 1.540(5) . ?
C7 H7 0.9300 . ?
C13 C14 1.418(4) . ?
C13 C13 1.435(6) 3_566 ?
C13 C12 1.436(5) . ?
C14 C9 1.412(5) . ?
C14 C15 1.437(5) . ?
C15 C16 1.337(5) . ?
C15 H15 0.9300 . ?
C10 C11 1.383(5) . ?
C10 C9 1.402(5) . ?
C10 H10 0.9300 . ?
C4 C3 1.399(5) . ?
C4 C9 1.484(5) . ?
C12 C11 1.419(5) . ?
C12 C16 1.430(5) 3_566 ?
C3 C2 1.418(5) . ?
C3 H3 0.9300 . ?
C11 C8 1.469(5) . ?
C16 C12 1.430(5) 3_566 ?
C16 H16 0.9300 . ?
C2 C1 1.340(6) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C5 C6 1.333(7) . ?
C5 H5 0.9300 . ?
C6 H6 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
C1 S1 C4 92.36(19) . . ?
C5 S2 C8 93.7(2) . . ?
C6 C7 C8 103.3(3) . . ?
C6 C7 H7 128.4 . . ?
C8 C7 H7 128.4 . . ?
C14 C13 C13 120.8(4) . 3_566 ?
C14 C13 C12 120.2(3) . . ?
C13 C13 C12 118.9(4) 3_566 . ?
C9 C14 C13 119.5(3) . . ?
C9 C14 C15 122.6(3) . . ?
C13 C14 C15 118.0(3) . . ?
C16 C15 C14 121.6(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C11 C10 C9 123.1(3) . . ?
C11 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C3 C4 C9 129.3(3) . . ?
C3 C4 S1 110.9(3) . . ?
C9 C4 S1 119.8(3) . . ?
C11 C12 C16 122.6(3) . 3_566 ?
C11 C12 C13 119.2(3) . . ?
C16 C12 C13 118.1(3) 3_566 . ?
C4 C3 C2 111.0(3) . . ?
C4 C3 H3 124.5 . . ?
C2 C3 H3 124.5 . . ?
C10 C9 C14 118.9(3) . . ?
C10 C9 C4 119.3(3) . . ?
C14 C9 C4 121.7(3) . . ?
C10 C11 C12 118.8(3) . . ?
C10 C11 C8 118.6(3) . . ?
C12 C11 C8 122.5(3) . . ?
C11 C8 C7 125.4(3) . . ?
C11 C8 S2 122.7(3) . . ?
C7 C8 S2 111.8(2) . . ?
C15 C16 C12 122.4(3) . 3_566 ?
C15 C16 H16 118.8 . . ?
C12 C16 H16 118.8 3_566 . ?
C1 C2 C3 113.8(3) . . ?
C1 C2 H2 123.1 . . ?
C3 C2 H2 123.1 . . ?
C2 C1 S1 111.9(3) . . ?
C2 C1 H1 124.1 . . ?
S1 C1 H1 124.1 . . ?
C6 C5 S2 114.4(3) . . ?
C6 C5 H5 122.8 . . ?
S2 C5 H5 122.8 . . ?
C5 C6 C7 116.7(4) . . ?
C5 C6 H6 121.7 . . ?
C7 C6 H6 121.7 . . ?

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
C13 C13 C14 C9 177.6(4) 3_566 . . . ?
C12 C13 C14 C9 -2.4(5) . . . . ?
C13 C13 C14 C15 -3.1(6) 3_566 . . . ?
C12 C13 C14 C15 177.0(3) . . . . ?
C9 C14 C15 C16 -176.3(3) . . . . ?
C13 C14 C15 C16 4.3(5) . . . . ?
C1 S1 C4 C3 -0.5(3) . . . . ?
C1 S1 C4 C9 179.9(3) . . . . ?
C14 C13 C12 C11 -0.8(5) . . . . ?
C13 C13 C12 C11 179.3(4) 3_566 . . . ?
C14 C13 C12 C16 178.0(3) . . . 3_566 ?
C13 C13 C12 C16 -1.9(6) 3_566 . . 3_566 ?
C9 C4 C3 C2 -179.1(4) . . . . ?
S1 C4 C3 C2 1.3(4) . . . . ?
C11 C10 C9 C14 -0.7(5) . . . . ?
C11 C10 C9 C4 -178.6(3) . . . . ?
C13 C14 C9 C10 3.1(5) . . . . ?
C15 C14 C9 C10 -176.2(3) . . . . ?
C13 C14 C9 C4 -179.1(3) . . . . ?
C15 C14 C9 C4 1.6(5) . . . . ?
C3 C4 C9 C10 -124.4(4) . . . . ?
S1 C4 C9 C10 55.2(4) . . . . ?
C3 C4 C9 C14 57.8(5) . . . . ?
S1 C4 C9 C14 -122.7(3) . . . . ?
C9 C10 C11 C12 -2.5(5) . . . . ?
C9 C10 C11 C8 178.7(3) . . . . ?
C16 C12 C11 C10 -175.6(3) 3_566 . . . ?
C13 C12 C11 C10 3.2(5) . . . . ?
C16 C12 C11 C8 3.1(5) 3_566 . . . ?
C13 C12 C11 C8 -178.1(3) . . . . ?
C10 C11 C8 C7 55.1(5) . . . . ?
C12 C11 C8 C7 -123.6(4) . . . . ?
C10 C11 C8 S2 -120.1(3) . . . . ?
C12 C11 C8 S2 61.1(5) . . . . ?
C6 C7 C8 C11 -179.4(4) . . . . ?
C6 C7 C8 S2 -3.7(4) . . . . ?
C5 S2 C8 C11 178.5(3) . . . . ?
C5 S2 C8 C7 2.7(3) . . . . ?
C14 C15 C16 C12 -2.4(6) . . . 3_566 ?
C4 C3 C2 C1 -1.7(5) . . . . ?
C3 C2 C1 S1 1.3(5) . . . . ?
C4 S1 C1 C2 -0.4(4) . . . . ?
C8 S2 C5 C6 -0.6(4) . . . . ?
S2 C5 C6 C7 -1.7(6) . . . . ?
C8 C7 C6 C5 3.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.931
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.344
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.118