# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1504312'
_audit_update_record             
;
2016-09-14 deposited with the CCDC.
2017-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 O2 S2'
_chemical_formula_sum            'C34 H28 O2 S2'
_chemical_formula_weight         532.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   9.7867(6)
_cell_length_b                   11.6737(7)
_cell_length_c                   12.7066(9)
_cell_angle_alpha                107.280(2)
_cell_angle_beta                 96.692(2)
_cell_angle_gamma                96.036(2)
_cell_volume                     1361.69(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3988
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      25.31

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6210
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13150
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         25.35
_reflns_number_total             4902
_reflns_number_gt                3140
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0371P)²+1.8609P] 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         4902
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1396
_refine_ls_wR_factor_gt          0.1171
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4396(4) 0.6810(3) 0.1970(3) 0.0261(9) Uani 1 1 d . . .
C2 C 0.3788(4) 0.5655(3) 0.1429(3) 0.0248(9) Uani 1 1 d . . .
C3 C 0.2840(4) 0.5579(3) 0.0407(3) 0.0256(9) Uani 1 1 d . . .
C4 C 0.2707(4) 0.6644(3) 0.0194(3) 0.0262(9) Uani 1 1 d . . .
C5 C 0.1683(4) 0.6566(3) -0.0725(3) 0.0264(9) Uani 1 1 d . . .
C6 C 0.1058(4) 0.5368(3) -0.1228(3) 0.0268(9) Uani 1 1 d . . .
C7 C 0.5541(4) 0.7316(3) 0.2901(3) 0.0293(9) Uani 1 1 d . . .
C8 C 0.6606(4) 0.6638(4) 0.3068(3) 0.0328(10) Uani 1 1 d . . .
H8 H 0.6568 0.5837 0.2582 0.039 Uiso 1 1 calc R . .
C9 C 0.7700(4) 0.7123(4) 0.3926(3) 0.0387(10) Uani 1 1 d . . .
H9 H 0.8397 0.6642 0.4032 0.046 Uiso 1 1 calc R . .
C10 C 0.7811(4) 0.8300(4) 0.4640(4) 0.0422(11) Uani 1 1 d . . .
C11 C 0.6778(5) 0.8963(4) 0.4461(4) 0.0462(12) Uani 1 1 d . . .
H11 H 0.6835 0.9770 0.4940 0.055 Uiso 1 1 calc R . .
C12 C 0.5661(4) 0.8502(4) 0.3613(3) 0.0396(11) Uani 1 1 d . . .
H12 H 0.4974 0.8994 0.3514 0.048 Uiso 1 1 calc R . .
C13 C 0.9017(5) 0.8801(5) 0.5576(4) 0.0686(16) Uani 1 1 d . . .
H13A H 0.8951 0.9647 0.5978 0.103 Uiso 1 1 calc R . .
H13B H 0.9891 0.8763 0.5270 0.103 Uiso 1 1 calc R . .
H13C H 0.8994 0.8321 0.6091 0.103 Uiso 1 1 calc R . .
C14 C 0.3908(4) 0.4574(3) 0.1782(3) 0.0252(9) Uani 1 1 d . . .
C15 C 0.3903(4) 0.3440(3) 0.1012(3) 0.0275(9) Uani 1 1 d . . .
H15 H 0.3863 0.3364 0.0243 0.033 Uiso 1 1 calc R . .
C16 C 0.3956(4) 0.2423(3) 0.1350(3) 0.0303(9) Uani 1 1 d . . .
H16 H 0.3948 0.1658 0.0808 0.036 Uiso 1 1 calc R . .
C17 C 0.4022(4) 0.2497(3) 0.2465(3) 0.0311(9) Uani 1 1 d . . .
C18 C 0.4007(4) 0.3625(3) 0.3236(3) 0.0313(9) Uani 1 1 d . . .
H18 H 0.4033 0.3695 0.4002 0.038 Uiso 1 1 calc R . .
C19 C 0.3957(4) 0.4645(3) 0.2904(3) 0.0303(9) Uani 1 1 d . . .
H19 H 0.3956 0.5407 0.3446 0.036 Uiso 1 1 calc R . .
C20 C 0.4120(5) 0.1388(4) 0.2827(4) 0.0433(11) Uani 1 1 d . . .
H20A H 0.4179 0.1614 0.3640 0.065 Uiso 1 1 calc R . .
H20B H 0.4952 0.1042 0.2606 0.065 Uiso 1 1 calc R . .
H20C H 0.3292 0.0786 0.2472 0.065 Uiso 1 1 calc R . .
C21 C 0.1389(4) 0.7655(3) -0.1038(3) 0.0242(8) Uani 1 1 d . . .
C22 C 0.0069(4) 0.7979(3) -0.1134(3) 0.0267(9) Uani 1 1 d . . .
H22 H -0.0698 0.7466 -0.1043 0.032 Uiso 1 1 calc R . .
C23 C -0.0145(4) 0.9037(3) -0.1362(3) 0.0314(9) Uani 1 1 d . . .
H23 H -0.1057 0.9249 -0.1411 0.038 Uiso 1 1 calc R . .
C24 C 0.0948(4) 0.9799(3) -0.1521(3) 0.0298(9) Uani 1 1 d . . .
C25 C 0.2267(4) 0.9472(3) -0.1430(3) 0.0343(10) Uani 1 1 d . . .
H25 H 0.3030 0.9979 -0.1535 0.041 Uiso 1 1 calc R . .
C26 C 0.2493(4) 0.8417(3) -0.1189(3) 0.0334(10) Uani 1 1 d . . .
H26 H 0.3406 0.8213 -0.1126 0.040 Uiso 1 1 calc R . .
C27 C 0.0731(5) 1.0973(3) -0.1739(4) 0.0420(11) Uani 1 1 d . . .
H27A H 0.1204 1.1657 -0.1101 0.063 Uiso 1 1 calc R . .
H27B H -0.0267 1.1023 -0.1847 0.063 Uiso 1 1 calc R . .
H27C H 0.1113 1.1003 -0.2412 0.063 Uiso 1 1 calc R . .
C28 C 0.0069(4) 0.4792(3) -0.2260(3) 0.0266(9) Uani 1 1 d . . .
C29 C -0.0663(4) 0.3637(3) -0.2462(3) 0.0309(9) Uani 1 1 d . . .
H29 H -0.0579 0.3258 -0.1897 0.037 Uiso 1 1 calc R . .
C30 C -0.1505(4) 0.3034(4) -0.3464(3) 0.0358(10) Uani 1 1 d . . .
H30 H -0.1968 0.2239 -0.3581 0.043 Uiso 1 1 calc R . .
C31 C -0.1691(4) 0.3558(4) -0.4300(3) 0.0364(10) Uani 1 1 d . . .
C32 C -0.1001(4) 0.4728(4) -0.4093(3) 0.0367(10) Uani 1 1 d . . .
H32 H -0.1133 0.5120 -0.4646 0.044 Uiso 1 1 calc R . .
C33 C -0.0128(4) 0.5330(4) -0.3100(3) 0.0320(9) Uani 1 1 d . . .
H33 H 0.0344 0.6121 -0.2988 0.038 Uiso 1 1 calc R . .
C34 C -0.2624(5) 0.2909(5) -0.5393(4) 0.0577(14) Uani 1 1 d . . .
H34A H -0.2121 0.2346 -0.5885 0.086 Uiso 1 1 calc R . .
H34B H -0.2909 0.3504 -0.5749 0.086 Uiso 1 1 calc R . .
H34C H -0.3451 0.2456 -0.5257 0.086 Uiso 1 1 calc R . .
O1 O 0.4823(3) 0.8466(2) 0.0960(2) 0.0335(7) Uani 1 1 d . . .
O2 O 0.2800(3) 0.8526(2) 0.1947(2) 0.0317(6) Uani 1 1 d . . .
S1 S 0.37108(10) 0.78219(8) 0.12925(8) 0.0270(3) Uani 1 1 d . . .
S2 S 0.17196(10) 0.44136(8) -0.05325(8) 0.0276(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.353(5) . ?
C1 C7 1.462(5) . ?
C1 S1 1.796(4) . ?
C2 C14 1.470(5) . ?
C2 C3 1.480(5) . ?
C3 C4 1.365(5) . ?
C3 S2 1.702(4) . ?
C4 C5 1.421(5) . ?
C4 S1 1.749(4) . ?
C5 C6 1.391(5) . ?
C5 C21 1.485(5) . ?
C6 C28 1.467(5) . ?
C6 S2 1.745(4) . ?
C7 C12 1.395(5) . ?
C7 C8 1.407(5) . ?
C8 C9 1.375(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(6) . ?
C10 C13 1.505(6) . ?
C11 C12 1.379(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.393(5) . ?
C14 C19 1.398(5) . ?
C15 C16 1.381(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(5) . ?
C17 C20 1.506(5) . ?
C18 C19 1.379(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.386(5) . ?
C21 C26 1.394(5) . ?
C22 C23 1.381(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(5) . ?
C24 C27 1.508(5) . ?
C25 C26 1.388(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.394(5) . ?
C28 C33 1.396(5) . ?
C29 C30 1.377(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(6) . ?
C31 C34 1.507(6) . ?
C32 C33 1.382(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O1 S1 1.432(3) . ?
O2 S1 1.443(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
C2 C1 C7 131.6(3) . . ?
C2 C1 S1 110.2(3) . . ?
C7 C1 S1 117.9(3) . . ?
C1 C2 C14 128.0(3) . . ?
C1 C2 C3 111.2(3) . . ?
C14 C2 C3 120.7(3) . . ?
C4 C3 C2 116.7(3) . . ?
C4 C3 S2 110.7(3) . . ?
C2 C3 S2 132.3(3) . . ?
C3 C4 C5 115.6(3) . . ?
C3 C4 S1 108.1(3) . . ?
C5 C4 S1 135.6(3) . . ?
C6 C5 C4 109.9(3) . . ?
C6 C5 C21 128.3(3) . . ?
C4 C5 C21 121.7(3) . . ?
C5 C6 C28 131.3(3) . . ?
C5 C6 S2 111.4(3) . . ?
C28 C6 S2 117.0(3) . . ?
C12 C7 C8 117.6(4) . . ?
C12 C7 C1 121.7(4) . . ?
C8 C7 C1 120.6(3) . . ?
C9 C8 C7 120.7(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 121.5(4) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 117.4(4) . . ?
C11 C10 C13 122.4(4) . . ?
C9 C10 C13 120.2(4) . . ?
C10 C11 C12 122.6(4) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C7 120.1(4) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 117.7(3) . . ?
C15 C14 C2 121.5(3) . . ?
C19 C14 C2 120.6(3) . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 121.2(4) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C18 118.1(4) . . ?
C16 C17 C20 120.8(4) . . ?
C18 C17 C20 121.2(4) . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C14 121.1(4) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 118.3(3) . . ?
C22 C21 C5 122.7(3) . . ?
C26 C21 C5 118.9(3) . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 121.2(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 117.9(3) . . ?
C25 C24 C27 120.4(4) . . ?
C23 C24 C27 121.6(4) . . ?
C24 C25 C26 121.2(4) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 120.5(4) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 117.2(3) . . ?
C29 C28 C6 120.4(3) . . ?
C33 C28 C6 122.3(3) . . ?
C30 C29 C28 121.5(4) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 121.5(4) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C32 117.5(4) . . ?
C30 C31 C34 121.8(4) . . ?
C32 C31 C34 120.7(4) . . ?
C33 C32 C31 121.4(4) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C28 120.8(4) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 S1 O2 117.62(16) . . ?
O1 S1 C4 113.78(17) . . ?
O2 S1 C4 109.17(17) . . ?
O1 S1 C1 109.45(17) . . ?
O2 S1 C1 110.70(17) . . ?
C4 S1 C1 93.52(17) . . ?
C3 S2 C6 92.32(17) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.068
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1504318'
_audit_update_record             
;
2016-09-14 deposited with the CCDC.
2017-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H16 F12 O2 S2'
_chemical_formula_sum            'C34 H16 F12 O2 S2'
_chemical_formula_weight         748.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   10.9441(8)
_cell_length_b                   11.8177(10)
_cell_length_c                   14.1721(11)
_cell_angle_alpha                106.966(3)
_cell_angle_beta                 92.284(2)
_cell_angle_gamma                117.261(2)
_cell_volume                     1525.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3205
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      25.36

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6704
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14310
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_sigmaI/netI    0.1247
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.39
_reflns_number_total             5505
_reflns_number_gt                3070
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0639P)²+1.6571P] 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         5505
_refine_ls_number_parameters     613
_refine_ls_number_restraints     2243
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.1807
_refine_ls_wR_factor_gt          0.1463
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.027
_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 0.2741(4) 0.9216(5) 0.5262(3) 0.0248(11) Uani 1 1 d . . .
C2 C 0.2991(4) 0.8332(4) 0.5538(3) 0.0222(11) Uani 1 1 d . . .
C3 C 0.2186(4) 0.6946(4) 0.4789(3) 0.0253(11) Uani 1 1 d . . .
C4 C 0.1361(4) 0.6791(4) 0.3960(3) 0.0241(11) Uani 1 1 d . . .
C5 C 0.0566(4) 0.5442(4) 0.3261(3) 0.0234(11) Uani 1 1 d . . .
C6 C 0.0848(4) 0.4573(5) 0.3579(3) 0.0235(11) Uani 1 1 d . . .
C7 C 0.3374(5) 1.0705(5) 0.5708(3) 0.0263(11) Uani 1 1 d . A .
C8 C 0.4761(4) 1.1517(5) 0.6243(3) 0.0249(11) Uani 1 1 d . . .
H8 H 0.5311 1.1109 0.6326 0.030 Uiso 1 1 calc R . .
C9 C 0.5337(5) 1.2911(5) 0.6653(3) 0.0295(12) Uani 1 1 d . A .
H9 H 0.6275 1.3458 0.7027 0.035 Uiso 1 1 calc R . .
C10 C 0.4548(5) 1.3509(4) 0.6517(4) 0.0357(13) Uani 1 1 d D . .
C11 C 0.3182(5) 1.2727(5) 0.5987(4) 0.0407(14) Uani 1 1 d . A .
H11 H 0.2643 1.3144 0.5899 0.049 Uiso 1 1 calc R . .
C12 C 0.2598(5) 1.1336(5) 0.5586(4) 0.0333(13) Uani 1 1 d . . .
H12 H 0.1654 1.0798 0.5222 0.040 Uiso 1 1 calc R A .
C14 C 0.3954(4) 0.8618(4) 0.6446(3) 0.0209(11) Uani 1 1 d . B .
C15 C 0.4962(5) 0.8209(4) 0.6361(3) 0.0247(11) Uani 1 1 d . . .
H15 H 0.4986 0.7682 0.5719 0.030 Uiso 1 1 calc R . .
C16 C 0.5929(5) 0.8559(5) 0.7197(3) 0.0284(12) Uani 1 1 d . B .
H16 H 0.6623 0.8286 0.7135 0.034 Uiso 1 1 calc R . .
C17 C 0.5867(4) 0.9317(5) 0.8129(3) 0.0299(12) Uani 1 1 d D . .
C18 C 0.4850(5) 0.9697(5) 0.8234(4) 0.0348(13) Uani 1 1 d . B .
H18 H 0.4800 1.0185 0.8883 0.042 Uiso 1 1 calc R . .
C19 C 0.3898(5) 0.9366(5) 0.7391(3) 0.0305(12) Uani 1 1 d . . .
H19 H 0.3210 0.9648 0.7457 0.037 Uiso 1 1 calc R B .
C21 C -0.0425(4) 0.5087(5) 0.2335(3) 0.0251(11) Uani 1 1 d . C .
C22 C -0.1801(5) 0.4009(5) 0.2099(4) 0.0333(12) Uani 1 1 d . . .
H22 H -0.2114 0.3490 0.2527 0.040 Uiso 1 1 calc R . .
C23 C -0.2704(5) 0.3704(6) 0.1238(4) 0.0402(14) Uani 1 1 d . C .
H23 H -0.3639 0.2972 0.1076 0.048 Uiso 1 1 calc R . .
C24 C -0.2258(5) 0.4451(5) 0.0617(3) 0.0406(14) Uani 1 1 d D . .
C25 C -0.0902(6) 0.5528(5) 0.0845(4) 0.0415(14) Uani 1 1 d . C .
H25 H -0.0597 0.6051 0.0420 0.050 Uiso 1 1 calc R . .
C26 C 0.0005(5) 0.5828(5) 0.1706(3) 0.0321(12) Uani 1 1 d . . .
H26 H 0.0941 0.6558 0.1865 0.039 Uiso 1 1 calc R C .
C28 C 0.0373(4) 0.3113(5) 0.3072(4) 0.0260(11) Uani 1 1 d . D .
C29 C 0.0225(5) 0.2280(5) 0.3624(4) 0.0285(12) Uani 1 1 d . . .
H29 H 0.0442 0.2654 0.4340 0.034 Uiso 1 1 calc R . .
C30 C -0.0232(5) 0.0915(5) 0.3150(4) 0.0306(12) Uani 1 1 d . D .
H30 H -0.0323 0.0356 0.3537 0.037 Uiso 1 1 calc R . .
C31 C -0.0555(5) 0.0366(4) 0.2112(4) 0.0292(12) Uani 1 1 d D . .
C32 C -0.0367(5) 0.1185(5) 0.1555(4) 0.0322(12) Uani 1 1 d . D .
H32 H -0.0561 0.0806 0.0840 0.039 Uiso 1 1 calc R . .
C33 C 0.0101(5) 0.2553(5) 0.2018(3) 0.0279(12) Uani 1 1 d . . .
H33 H 0.0239 0.3113 0.1625 0.033 Uiso 1 1 calc R D .
O1 O 0.0196(3) 0.8356(3) 0.4219(3) 0.0370(9) Uani 1 1 d . . .
O2 O 0.2188(3) 0.8901(3) 0.3350(2) 0.0386(9) Uani 1 1 d . . .
S1 S 0.15080(12) 0.83714(12) 0.40853(9) 0.0248(3) Uani 1 1 d . . .
S2 S 0.20281(12) 0.54182(12) 0.47384(9) 0.0273(3) Uani 1 1 d . . .
C13 C 0.5199(9) 1.5030(8) 0.6865(7) 0.049(3) Uani 0.653(7) 1 d PDU A 1
F1 F 0.6381(8) 1.5667(7) 0.7577(5) 0.076(3) Uani 0.653(7) 1 d PDU A 1
F2 F 0.4360(8) 1.5460(6) 0.7263(7) 0.083(3) Uani 0.653(7) 1 d PDU A 1
F3 F 0.5583(8) 1.5560(5) 0.6144(4) 0.078(2) Uani 0.653(7) 1 d PDU A 1
C13' C 0.5086(15) 1.4995(12) 0.7056(11) 0.063(5) Uani 0.347(7) 1 d PDU A 2
F1' F 0.6443(11) 1.5734(12) 0.7059(12) 0.075(5) Uani 0.347(7) 1 d PDU A 2
F2' F 0.4390(15) 1.5461(11) 0.6648(10) 0.072(4) Uani 0.347(7) 1 d PDU A 2
F3' F 0.4978(14) 1.5317(10) 0.8029(7) 0.085(4) Uani 0.347(7) 1 d PDU A 2
C20 C 0.6883(9) 0.9685(10) 0.9053(7) 0.046(2) Uani 0.597(4) 1 d PDU B 3
F4 F 0.7874(7) 0.9342(11) 0.8857(5) 0.044(2) Uani 0.597(4) 1 d PDU B 3
F5 F 0.7578(12) 1.1036(6) 0.9546(7) 0.066(2) Uani 0.597(4) 1 d PDU B 3
F6 F 0.6249(6) 0.9117(12) 0.9720(5) 0.0486(16) Uani 0.597(4) 1 d PDU B 3
C20' C 0.7015(15) 0.9833(15) 0.9011(10) 0.047(3) Uiso 0.254(8) 1 d PDU B 4
F4' F 0.7553(18) 0.8997(17) 0.8938(14) 0.059(5) Uiso 0.254(8) 1 d PDU B 4
F5' F 0.8071(13) 1.1076(12) 0.9154(12) 0.057(4) Uiso 0.254(8) 1 d PDU B 4
F6' F 0.6540(14) 0.992(2) 0.9876(8) 0.046(3) Uiso 0.254(8) 1 d PDU B 4
C20A C 0.6840(17) 0.9708(18) 0.9085(11) 0.048(3) Uiso 0.149(8) 1 d PDU B 5
F4A F 0.8156(14) 1.007(3) 0.8953(15) 0.053(5) Uiso 0.149(8) 1 d PDU B 5
F5A F 0.691(3) 1.075(2) 0.9838(11) 0.039(4) Uiso 0.149(8) 1 d PDU B 5
F6A F 0.645(3) 0.869(2) 0.9443(16) 0.060(5) Uiso 0.149(8) 1 d PDU B 5
C27 C -0.3293(12) 0.4017(13) -0.0316(9) 0.060(3) Uani 0.459(4) 1 d PDU C 6
F7 F -0.3185(11) 0.3118(12) -0.1101(7) 0.059(3) Uani 0.459(4) 1 d PDU C 6
F8 F -0.3075(14) 0.5066(10) -0.0608(9) 0.079(3) Uani 0.459(4) 1 d PDU C 6
F9 F -0.4626(8) 0.3447(15) -0.0216(7) 0.074(3) Uani 0.459(4) 1 d PDU C 6
C27' C -0.3146(14) 0.4185(14) -0.0342(9) 0.062(4) Uani 0.382(7) 1 d PDU C 7
F7' F -0.4257(12) 0.4337(18) -0.0155(8) 0.073(3) Uani 0.382(7) 1 d PDU C 7
F8' F -0.2471(11) 0.4975(12) -0.0870(8) 0.058(3) Uani 0.382(7) 1 d PDU C 7
F9' F -0.3670(16) 0.2896(10) -0.0960(10) 0.072(4) Uani 0.382(7) 1 d PDU C 7
C27A C -0.330(2) 0.4150(19) -0.0274(17) 0.061(3) Uiso 0.158(6) 1 d PDU C 8
F7A F -0.277(2) 0.412(4) -0.1110(11) 0.068(4) Uiso 0.158(6) 1 d PDU C 8
F8A F -0.369(3) 0.511(2) -0.0101(16) 0.057(4) Uiso 0.158(6) 1 d PDU C 8
F9A F -0.4465(19) 0.2948(18) -0.0500(19) 0.060(4) Uiso 0.158(6) 1 d PDU C 8
C34 C -0.1153(10) -0.1130(9) 0.1596(7) 0.039(2) Uani 0.585(4) 1 d PDU D 9
F10 F -0.1134(12) -0.1487(7) 0.0610(4) 0.0375(18) Uani 0.585(4) 1 d PDU D 9
F11 F -0.2470(11) -0.1816(6) 0.1720(10) 0.060(2) Uani 0.585(4) 1 d PDU D 9
F12 F -0.0399(16) -0.1576(8) 0.1995(7) 0.0548(19) Uani 0.585(4) 1 d PDU D 9
C34' C -0.1227(16) -0.1146(13) 0.1612(11) 0.042(3) Uiso 0.274(11) 1 d PDU D 10
F10' F -0.0746(16) -0.1505(14) 0.0780(10) 0.048(4) Uiso 0.274(11) 1 d PDU D 10
F11' F -0.2626(10) -0.1730(13) 0.1314(12) 0.047(4) Uiso 0.274(11) 1 d PDU D 10
F12' F -0.105(2) -0.1787(11) 0.2203(9) 0.044(3) Uiso 0.274(11) 1 d PDU D 10
C34A C -0.097(2) -0.112(4) 0.162(2) 0.043(3) Uiso 0.141(11) 1 d PDU D 11
F10A F -0.169(3) -0.162(2) 0.0671(17) 0.044(5) Uiso 0.141(11) 1 d PDU D 11
F11A F -0.192(4) -0.1908(16) 0.204(3) 0.050(5) Uiso 0.141(11) 1 d PDU D 11
F12A F 0.014(3) -0.132(2) 0.168(2) 0.050(5) Uiso 0.141(11) 1 d PDU D 11


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.345(6) . ?
C1 C7 1.475(6) . ?
C1 S1 1.793(4) . ?
C2 C3 1.475(6) . ?
C2 C14 1.481(6) . ?
C3 C4 1.366(6) . ?
C3 S2 1.712(5) . ?
C4 C5 1.421(6) . ?
C4 S1 1.754(5) . ?
C5 C6 1.380(6) . ?
C5 C21 1.491(6) . ?
C6 C28 1.479(6) . ?
C6 S2 1.748(4) . ?
C7 C8 1.396(6) . ?
C7 C12 1.397(7) . ?
C8 C9 1.382(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(7) . ?
C10 C13' 1.500(12) . ?
C10 C13 1.505(9) . ?
C11 C12 1.377(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.390(6) . ?
C14 C19 1.394(6) . ?
C15 C16 1.382(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(7) . ?
C17 C20' 1.496(13) . ?
C17 C20 1.499(9) . ?
C17 C20A 1.500(13) . ?
C18 C19 1.386(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C26 1.376(7) . ?
C21 C22 1.398(6) . ?
C22 C23 1.384(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(7) . ?
C24 C27 1.499(11) . ?
C24 C27' 1.501(12) . ?
C24 C27A 1.51(3) . ?
C25 C26 1.389(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 C29 1.386(7) . ?
C28 C33 1.402(6) . ?
C29 C30 1.381(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(7) . ?
C31 C34 1.494(10) . ?
C31 C34' 1.501(13) . ?
C31 C34A 1.52(4) . ?
C32 C33 1.379(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
O1 S1 1.449(3) . ?
O2 S1 1.431(4) . ?
C13 F2 1.311(9) . ?
C13 F3 1.334(9) . ?
C13 F1 1.348(9) . ?
C13' F2' 1.324(12) . ?
C13' F1' 1.333(12) . ?
C13' F3' 1.345(12) . ?
C20 F4 1.335(9) . ?
C20 F5 1.345(9) . ?
C20 F6 1.350(9) . ?
C20' F5' 1.337(12) . ?
C20' F4' 1.345(13) . ?
C20' F6' 1.346(13) . ?
C20A F4A 1.340(13) . ?
C20A F6A 1.343(13) . ?
C20A F5A 1.344(13) . ?
C27 F9 1.333(11) . ?
C27 F8 1.342(11) . ?
C27 F7 1.347(11) . ?
C27' F7' 1.335(12) . ?
C27' F9' 1.340(12) . ?
C27' F8' 1.342(12) . ?
C27A F9A 1.337(14) . ?
C27A F8A 1.340(14) . ?
C27A F7A 1.341(14) . ?
C34 F11 1.341(9) . ?
C34 F10 1.341(9) . ?
C34 F12 1.347(9) . ?
C34' F12' 1.344(12) . ?
C34' F10' 1.344(12) . ?
C34' F11' 1.345(12) . ?
C34A F10A 1.341(14) . ?
C34A F12A 1.342(14) . ?
C34A F11A 1.343(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C7 131.6(4) . . ?
C2 C1 S1 110.7(3) . . ?
C7 C1 S1 117.5(4) . . ?
C1 C2 C3 111.5(4) . . ?
C1 C2 C14 127.9(4) . . ?
C3 C2 C14 120.6(4) . . ?
C4 C3 C2 116.3(4) . . ?
C4 C3 S2 110.6(3) . . ?
C2 C3 S2 133.1(4) . . ?
C3 C4 C5 115.4(4) . . ?
C3 C4 S1 108.3(3) . . ?
C5 C4 S1 136.1(4) . . ?
C6 C5 C4 110.2(4) . . ?
C6 C5 C21 127.4(4) . . ?
C4 C5 C21 122.3(4) . . ?
C5 C6 C28 130.1(4) . . ?
C5 C6 S2 111.9(3) . . ?
C28 C6 S2 117.9(4) . . ?
C8 C7 C12 118.5(4) . . ?
C8 C7 C1 121.2(4) . . ?
C12 C7 C1 120.3(4) . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 C13' 118.1(7) . . ?
C9 C10 C13' 120.8(7) . . ?
C11 C10 C13 118.5(5) . . ?
C9 C10 C13 120.7(5) . . ?
C13' C10 C13 11.7(7) . . ?
C10 C11 C12 119.7(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 120.9(4) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C15 C14 C19 119.5(4) . . ?
C15 C14 C2 120.6(4) . . ?
C19 C14 C2 119.8(4) . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 118.8(4) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 121.3(4) . . ?
C18 C17 C20' 119.9(7) . . ?
C16 C17 C20' 118.5(7) . . ?
C18 C17 C20 118.7(5) . . ?
C16 C17 C20 119.9(5) . . ?
C20' C17 C20 7.5(8) . . ?
C18 C17 C20A 115.9(8) . . ?
C16 C17 C20A 122.7(8) . . ?
C20' C17 C20A 8.9(9) . . ?
C20 C17 C20A 2.9(9) . . ?
C17 C18 C19 119.8(4) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C14 119.8(5) . . ?
C18 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
C26 C21 C22 119.3(4) . . ?
C26 C21 C5 120.1(4) . . ?
C22 C21 C5 120.6(4) . . ?
C23 C22 C21 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.6(4) . . ?
C23 C24 C27 116.7(6) . . ?
C25 C24 C27 122.6(7) . . ?
C23 C24 C27' 124.5(7) . . ?
C25 C24 C27' 114.9(7) . . ?
C27 C24 C27' 7.8(8) . . ?
C23 C24 C27A 118.9(8) . . ?
C25 C24 C27A 120.4(8) . . ?
C27 C24 C27A 5.9(9) . . ?
C27' C24 C27A 7.3(9) . . ?
C24 C25 C26 118.8(5) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C21 C26 C25 121.2(5) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C29 C28 C33 118.6(4) . . ?
C29 C28 C6 121.0(4) . . ?
C33 C28 C6 120.3(4) . . ?
C30 C29 C28 121.0(4) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 120.0(4) . . ?
C32 C31 C34 120.0(5) . . ?
C30 C31 C34 119.9(6) . . ?
C32 C31 C34' 120.8(7) . . ?
C30 C31 C34' 118.9(7) . . ?
C34 C31 C34' 3.0(8) . . ?
C32 C31 C34A 121.5(10) . . ?
C30 C31 C34A 118.2(10) . . ?
C34 C31 C34A 7.5(9) . . ?
C34' C31 C34A 10.3(10) . . ?
C31 C32 C33 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 119.8(5) . . ?
C32 C33 H33 120.1 . . ?
C28 C33 H33 120.1 . . ?
O2 S1 O1 117.7(2) . . ?
O2 S1 C4 112.5(2) . . ?
O1 S1 C4 110.9(2) . . ?
O2 S1 C1 108.9(2) . . ?
O1 S1 C1 111.1(2) . . ?
C4 S1 C1 93.1(2) . . ?
C3 S2 C6 91.9(2) . . ?
F2 C13 F3 105.8(8) . . ?
F2 C13 F1 106.0(8) . . ?
F3 C13 F1 104.7(7) . . ?
F2 C13 C10 112.6(7) . . ?
F3 C13 C10 114.6(7) . . ?
F1 C13 C10 112.3(7) . . ?
F2' C13' F1' 107.9(12) . . ?
F2' C13' F3' 104.7(11) . . ?
F1' C13' F3' 105.6(11) . . ?
F2' C13' C10 112.2(10) . . ?
F1' C13' C10 111.7(10) . . ?
F3' C13' C10 114.1(10) . . ?
F4 C20 F5 105.5(7) . . ?
F4 C20 F6 107.0(8) . . ?
F5 C20 F6 106.4(8) . . ?
F4 C20 C17 113.6(7) . . ?
F5 C20 C17 111.0(7) . . ?
F6 C20 C17 112.8(7) . . ?
F5' C20' F4' 108.2(12) . . ?
F5' C20' F6' 105.8(11) . . ?
F4' C20' F6' 105.1(11) . . ?
F5' C20' C17 113.4(11) . . ?
F4' C20' C17 112.4(11) . . ?
F6' C20' C17 111.5(11) . . ?
F4A C20A F6A 106.5(12) . . ?
F4A C20A F5A 106.7(12) . . ?
F6A C20A F5A 105.6(12) . . ?
F4A C20A C17 111.9(12) . . ?
F6A C20A C17 112.3(12) . . ?
F5A C20A C17 113.3(12) . . ?
F9 C27 F8 106.1(10) . . ?
F9 C27 F7 107.1(10) . . ?
F8 C27 F7 105.8(10) . . ?
F9 C27 C24 113.9(9) . . ?
F8 C27 C24 111.9(9) . . ?
F7 C27 C24 111.5(9) . . ?
F7' C27' F9' 105.6(11) . . ?
F7' C27' F8' 107.7(11) . . ?
F9' C27' F8' 106.6(10) . . ?
F7' C27' C24 110.8(9) . . ?
F9' C27' C24 110.9(10) . . ?
F8' C27' C24 114.7(10) . . ?
F9A C27A F8A 107.8(15) . . ?
F9A C27A F7A 106.4(15) . . ?
F8A C27A F7A 106.6(15) . . ?
F9A C27A C24 112.7(14) . . ?
F8A C27A C24 110.9(14) . . ?
F7A C27A C24 112.0(14) . . ?
F11 C34 F10 109.3(8) . . ?
F11 C34 F12 106.6(8) . . ?
F10 C34 F12 105.5(8) . . ?
F11 C34 C31 111.1(7) . . ?
F10 C34 C31 113.5(7) . . ?
F12 C34 C31 110.5(7) . . ?
F12' C34' F10' 106.4(11) . . ?
F12' C34' F11' 105.0(11) . . ?
F10' C34' F11' 106.1(11) . . ?
F12' C34' C31 114.3(11) . . ?
F10' C34' C31 112.5(11) . . ?
F11' C34' C31 111.9(11) . . ?
F10A C34A F12A 113(3) . . ?
F10A C34A F11A 101(3) . . ?
F12A C34A F11A 107(3) . . ?
F10A C34A C31 111(2) . . ?
F12A C34A C31 112(2) . . ?
F11A C34A C31 112(2) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.39
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.079
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1504317'
_audit_update_record             
;
2016-09-14 deposited with the CCDC.
2017-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H16 F12 S2'
_chemical_formula_sum            'C34 H16 F12 S2'
_chemical_formula_weight         716.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   10.7620(10)
_cell_length_b                   11.2068(9)
_cell_length_c                   14.2221(14)
_cell_angle_alpha                71.665(3)
_cell_angle_beta                 85.795(4)
_cell_angle_gamma                64.610(3)
_cell_volume                     1467.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3003
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      25.41

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14649
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         25.39
_reflns_number_total             5303
_reflns_number_gt                3207
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0268P)²+0.9196P] 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         5303
_refine_ls_number_parameters     655
_refine_ls_number_restraints     1187
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.013
_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 0.3786(3) 0.5367(3) 0.3628(2) 0.0246(7) Uani 1 1 d . . .
C2 C 0.4918(3) 0.4498(3) 0.3275(2) 0.0235(7) Uani 1 1 d . . .
C3 C 0.5461(3) 0.3136(3) 0.3972(2) 0.0243(7) Uani 1 1 d . . .
C4 C 0.4785(3) 0.2972(3) 0.4823(2) 0.0243(7) Uani 1 1 d . . .
C5 C 0.5334(3) 0.1607(3) 0.5513(2) 0.0226(7) Uani 1 1 d . . .
C6 C 0.6463(3) 0.0739(3) 0.5154(2) 0.0243(7) Uani 1 1 d . . .
C7 C 0.2829(3) 0.6818(3) 0.3145(2) 0.0239(7) Uani 1 1 d . D .
C8 C 0.2491(3) 0.7320(3) 0.2132(2) 0.0294(8) Uani 1 1 d . . .
H8 H 0.2897 0.6714 0.1743 0.035 Uiso 1 1 calc R . .
C9 C 0.1575(3) 0.8684(3) 0.1676(2) 0.0322(8) Uani 1 1 d . D .
H9 H 0.1365 0.9016 0.0978 0.039 Uiso 1 1 calc R . .
C10 C 0.0969(3) 0.9559(3) 0.2236(2) 0.0295(8) Uani 1 1 d D . .
C11 C 0.1264(3) 0.9069(3) 0.3252(2) 0.0307(8) Uani 1 1 d . D .
H11 H 0.0827 0.9671 0.3639 0.037 Uiso 1 1 calc R . .
C12 C 0.2192(3) 0.7709(3) 0.3708(2) 0.0276(8) Uani 1 1 d . . .
H12 H 0.2397 0.7380 0.4406 0.033 Uiso 1 1 calc R D .
C14 C 0.5546(3) 0.4869(3) 0.2331(2) 0.0245(7) Uani 1 1 d . A .
C15 C 0.5864(3) 0.4047(3) 0.1716(2) 0.0333(8) Uani 1 1 d . . .
H15 H 0.5652 0.3267 0.1895 0.040 Uiso 1 1 calc R . .
C16 C 0.6483(4) 0.4353(3) 0.0850(2) 0.0373(9) Uani 1 1 d . A .
H16 H 0.6696 0.3785 0.0433 0.045 Uiso 1 1 calc R . .
C17 C 0.6793(3) 0.5471(3) 0.0587(2) 0.0360(9) Uani 1 1 d D . .
C18 C 0.6489(4) 0.6288(4) 0.1189(3) 0.0390(9) Uani 1 1 d . A .
H18 H 0.6707 0.7063 0.1006 0.047 Uiso 1 1 calc R . .
C19 C 0.5869(3) 0.5994(3) 0.2056(2) 0.0332(8) Uani 1 1 d . . .
H19 H 0.5661 0.6567 0.2468 0.040 Uiso 1 1 calc R A .
C21 C 0.4714(3) 0.1234(3) 0.6457(2) 0.0222(7) Uani 1 1 d . C .
C22 C 0.5497(3) 0.0521(3) 0.7358(2) 0.0283(8) Uani 1 1 d . . .
H22 H 0.6457 0.0287 0.7378 0.034 Uiso 1 1 calc R . .
C23 C 0.4897(3) 0.0150(3) 0.8225(2) 0.0310(8) Uani 1 1 d . C .
H23 H 0.5447 -0.0347 0.8835 0.037 Uiso 1 1 calc R . .
C24 C 0.3506(3) 0.0498(3) 0.8210(2) 0.0265(8) Uani 1 1 d D . .
C25 C 0.2707(3) 0.1236(3) 0.7325(2) 0.0277(8) Uani 1 1 d . C .
H25 H 0.1744 0.1488 0.7312 0.033 Uiso 1 1 calc R . .
C26 C 0.3307(3) 0.1608(3) 0.6459(2) 0.0264(8) Uani 1 1 d . . .
H26 H 0.2748 0.2128 0.5854 0.032 Uiso 1 1 calc R C .
C28 C 0.7357(3) -0.0753(3) 0.5586(2) 0.0246(7) Uani 1 1 d . B .
C29 C 0.8728(3) -0.1298(3) 0.5363(2) 0.0327(8) Uani 1 1 d . . .
H29 H 0.9079 -0.0691 0.4934 0.039 Uiso 1 1 calc R . .
C30 C 0.9586(3) -0.2684(3) 0.5742(2) 0.0359(9) Uani 1 1 d . B .
H30 H 1.0518 -0.3032 0.5573 0.043 Uiso 1 1 calc R . .
C31 C 0.9094(3) -0.3571(3) 0.6367(2) 0.0296(8) Uani 1 1 d D . .
C32 C 0.7730(3) -0.3064(3) 0.6594(2) 0.0284(8) Uani 1 1 d . B .
H32 H 0.7388 -0.3679 0.7023 0.034 Uiso 1 1 calc R . .
C33 C 0.6864(3) -0.1668(3) 0.6198(2) 0.0262(7) Uani 1 1 d . . .
H33 H 0.5923 -0.1330 0.6345 0.031 Uiso 1 1 calc R B .
S1 S 0.34343(8) 0.45295(8) 0.48048(6) 0.0272(2) Uani 1 1 d . . .
S2 S 0.68374(9) 0.15927(8) 0.39936(6) 0.0289(2) Uani 1 1 d . . .
C20 C 0.7442(9) 0.5832(9) -0.0363(6) 0.053(2) Uani 0.541(3) 1 d PDU A 1
F4 F 0.8070(11) 0.4762(5) -0.0716(5) 0.0751(19) Uani 0.541(3) 1 d PDU A 1
F5 F 0.6496(5) 0.6859(7) -0.1088(3) 0.0493(13) Uani 0.541(3) 1 d PDU A 1
F6 F 0.8372(8) 0.6281(12) -0.0282(4) 0.0779(17) Uani 0.541(3) 1 d PDU A 1
C20A C 0.7521(14) 0.5824(14) -0.0330(10) 0.051(3) Uiso 0.226(5) 1 d PDU A 2
F4A F 0.6739(13) 0.6110(18) -0.1139(7) 0.063(3) Uiso 0.226(5) 1 d PDU A 2
F6A F 0.8722(11) 0.4742(10) -0.0338(9) 0.053(3) Uiso 0.226(5) 1 d PDU A 2
F5A F 0.7762(15) 0.6943(11) -0.0466(9) 0.048(3) Uiso 0.226(5) 1 d PDU A 2
C20B C 0.7485(14) 0.5719(15) -0.0362(10) 0.050(3) Uiso 0.233(5) 1 d PDU A 3
F4B F 0.7380(13) 0.5053(13) -0.0963(7) 0.041(3) Uiso 0.233(5) 1 d PDU A 3
F5B F 0.6947(15) 0.7074(10) -0.0886(9) 0.062(4) Uiso 0.233(5) 1 d PDU A 3
F6B F 0.8819(9) 0.5362(16) -0.0169(8) 0.057(3) Uiso 0.233(5) 1 d PDU A 3
C34 C 0.9994(13) -0.5098(11) 0.6735(9) 0.042(3) Uani 0.377(4) 1 d PDU B 4
F10 F 1.1215(9) -0.5349(12) 0.7121(8) 0.060(3) Uani 0.377(4) 1 d PDU B 4
F11 F 1.0250(11) -0.5686(10) 0.6013(7) 0.052(3) Uani 0.377(4) 1 d PDU B 4
F12 F 0.9456(10) -0.5784(10) 0.7464(7) 0.046(3) Uani 0.377(4) 1 d PDU B 4
C34A C 1.0026(11) -0.5086(10) 0.6761(8) 0.042(3) Uani 0.458(7) 1 d PDU B 5
F10A F 1.1363(7) -0.5330(9) 0.6746(6) 0.032(2) Uani 0.458(7) 1 d PDU B 5
F11A F 0.9850(8) -0.5832(8) 0.6257(8) 0.049(3) Uani 0.458(7) 1 d PDU B 5
F12A F 0.9843(10) -0.5655(9) 0.7711(5) 0.062(4) Uani 0.458(7) 1 d PDU B 5
C34B C 1.0053(16) -0.5041(14) 0.6894(12) 0.046(4) Uani 0.165(6) 1 d PDU B 6
F10B F 1.0431(19) -0.5258(15) 0.7834(9) 0.061(4) Uani 0.165(6) 1 d PDU B 6
F11B F 1.1213(15) -0.5467(17) 0.6431(13) 0.044(5) Uani 0.165(6) 1 d PDU B 6
F12B F 0.9478(16) -0.5904(12) 0.6941(17) 0.049(4) Uani 0.165(6) 1 d PDU B 6
C27 C 0.2913(15) 0.0021(16) 0.9147(10) 0.041(4) Uani 0.289(4) 1 d PDU C 7
F7 F 0.1562(12) 0.0815(19) 0.9138(13) 0.051(4) Uani 0.289(4) 1 d PDU C 7
F8 F 0.3524(13) 0.0013(13) 0.9939(7) 0.045(3) Uani 0.289(4) 1 d PDU C 7
F9 F 0.3065(18) -0.1285(13) 0.9341(11) 0.046(3) Uani 0.289(4) 1 d PDU C 7
C27A C 0.2879(9) 0.0073(9) 0.9144(5) 0.0377(19) Uani 0.617(7) 1 d PDU C 8
F7A F 0.1510(6) 0.0507(9) 0.9033(6) 0.042(2) Uani 0.617(7) 1 d PDU C 8
F9A F 0.3421(8) -0.1308(6) 0.9558(5) 0.054(3) Uani 0.617(7) 1 d PDU C 8
F8A F 0.3061(7) 0.0589(7) 0.9830(4) 0.0451(17) Uani 0.617(7) 1 d PDU C 8
C27B C 0.2959(19) 0.006(2) 0.9180(12) 0.043(4) Uani 0.095(6) 1 d PDU C 9
F7B F 0.239(3) 0.108(2) 0.9591(17) 0.051(6) Uani 0.095(6) 1 d PDU C 9
F8B F 0.392(2) -0.101(3) 0.9865(13) 0.052(5) Uani 0.095(6) 1 d PDU C 9
F9B F 0.199(3) -0.036(4) 0.9098(16) 0.052(5) Uani 0.095(6) 1 d PDU C 9
C13 C 0.0103(18) 1.1075(14) 0.1773(12) 0.050(4) Uani 0.30(3) 1 d PDU D 10
F1 F -0.037(3) 1.140(2) 0.0850(13) 0.049(4) Uani 0.30(3) 1 d PDU D 10
F2 F -0.098(3) 1.1562(19) 0.2283(17) 0.084(6) Uani 0.30(3) 1 d PDU D 10
F3 F 0.080(2) 1.1820(14) 0.1736(18) 0.064(4) Uani 0.30(3) 1 d PDU D 10
C13A C -0.0019(8) 1.1038(7) 0.1772(6) 0.0425(19) Uani 0.70(3) 1 d PDU D 11
F1A F -0.0122(11) 1.1433(10) 0.0788(4) 0.062(3) Uani 0.70(3) 1 d PDU D 11
F2A F -0.1285(6) 1.1285(9) 0.2069(6) 0.061(2) Uani 0.70(3) 1 d PDU D 11
F3A F 0.0325(15) 1.1908(6) 0.2025(10) 0.079(3) Uani 0.70(3) 1 d PDU D 11


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.373(4) . ?
C1 C7 1.464(4) . ?
C1 S1 1.746(3) . ?
C2 C3 1.422(4) . ?
C2 C14 1.480(4) . ?
C3 C4 1.369(4) . ?
C3 S2 1.721(3) . ?
C4 C5 1.420(4) . ?
C4 S1 1.720(3) . ?
C5 C6 1.375(4) . ?
C5 C21 1.476(4) . ?
C6 C28 1.469(4) . ?
C6 S2 1.744(3) . ?
C7 C8 1.384(4) . ?
C7 C12 1.394(4) . ?
C8 C9 1.381(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(4) . ?
C10 C13A 1.488(7) . ?
C10 C13 1.489(13) . ?
C11 C12 1.382(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C19 1.382(4) . ?
C14 C15 1.386(4) . ?
C15 C16 1.373(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.366(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(4) . ?
C17 C20 1.496(8) . ?
C17 C20B 1.499(13) . ?
C17 C20A 1.504(13) . ?
C18 C19 1.373(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C26 1.387(4) . ?
C21 C22 1.388(4) . ?
C22 C23 1.379(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(4) . ?
C24 C27 1.479(13) . ?
C24 C27A 1.481(7) . ?
C24 C27B 1.481(15) . ?
C25 C26 1.378(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 C33 1.388(4) . ?
C28 C29 1.390(4) . ?
C29 C30 1.369(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.373(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(4) . ?
C31 C34B 1.490(14) . ?
C31 C34A 1.492(9) . ?
C31 C34 1.494(11) . ?
C32 C33 1.381(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C20 F6 1.325(9) . ?
C20 F4 1.334(9) . ?
C20 F5 1.351(8) . ?
C20A F5A 1.339(12) . ?
C20A F6A 1.343(12) . ?
C20A F4A 1.347(12) . ?
C20B F4B 1.338(12) . ?
C20B F6B 1.338(12) . ?
C20B F5B 1.339(12) . ?
C34 F11 1.338(11) . ?
C34 F12 1.339(11) . ?
C34 F10 1.342(11) . ?
C34A F11A 1.335(10) . ?
C34A F12A 1.341(10) . ?
C34A F10A 1.344(10) . ?
C34B F11B 1.337(13) . ?
C34B F12B 1.338(13) . ?
C34B F10B 1.342(13) . ?
C27 F7 1.339(12) . ?
C27 F9 1.339(12) . ?
C27 F8 1.341(12) . ?
C27A F9A 1.336(8) . ?
C27A F8A 1.343(8) . ?
C27A F7A 1.344(8) . ?
C27B F9B 1.340(13) . ?
C27B F7B 1.341(13) . ?
C27B F8B 1.342(13) . ?
C13 F1 1.325(12) . ?
C13 F2 1.326(12) . ?
C13 F3 1.332(13) . ?
C13A F1A 1.326(7) . ?
C13A F3A 1.329(7) . ?
C13A F2A 1.333(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C7 129.7(3) . . ?
C2 C1 S1 112.6(2) . . ?
C7 C1 S1 117.7(2) . . ?
C1 C2 C3 109.9(3) . . ?
C1 C2 C14 127.2(3) . . ?
C3 C2 C14 122.9(3) . . ?
C4 C3 C2 115.7(3) . . ?
C4 C3 S2 110.6(2) . . ?
C2 C3 S2 133.6(2) . . ?
C3 C4 C5 115.2(3) . . ?
C3 C4 S1 110.2(2) . . ?
C5 C4 S1 134.5(2) . . ?
C6 C5 C4 110.2(3) . . ?
C6 C5 C21 127.2(3) . . ?
C4 C5 C21 122.6(3) . . ?
C5 C6 C28 130.4(3) . . ?
C5 C6 S2 112.6(2) . . ?
C28 C6 S2 117.1(2) . . ?
C8 C7 C12 118.6(3) . . ?
C8 C7 C1 121.1(3) . . ?
C12 C7 C1 120.2(3) . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 C13A 121.4(4) . . ?
C11 C10 C13A 118.6(4) . . ?
C9 C10 C13 122.0(7) . . ?
C11 C10 C13 117.7(7) . . ?
C13A C10 C13 5.9(10) . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C19 C14 C15 118.6(3) . . ?
C19 C14 C2 121.7(3) . . ?
C15 C14 C2 119.7(3) . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 C20 120.8(5) . . ?
C18 C17 C20 119.3(5) . . ?
C16 C17 C20B 116.9(6) . . ?
C18 C17 C20B 123.3(6) . . ?
C20 C17 C20B 4.3(7) . . ?
C16 C17 C20A 122.7(6) . . ?
C18 C17 C20A 117.4(6) . . ?
C20 C17 C20A 3.6(8) . . ?
C20B C17 C20A 6.0(8) . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C26 C21 C22 118.2(3) . . ?
C26 C21 C5 119.8(3) . . ?
C22 C21 C5 122.0(3) . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 C27 118.7(6) . . ?
C25 C24 C27 121.6(7) . . ?
C23 C24 C27A 119.7(4) . . ?
C25 C24 C27A 120.5(4) . . ?
C27 C24 C27A 2.0(9) . . ?
C23 C24 C27B 116.2(8) . . ?
C25 C24 C27B 124.1(8) . . ?
C27 C24 C27B 3.7(10) . . ?
C27A C24 C27B 3.7(9) . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 121.1(3) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C33 C28 C29 117.9(3) . . ?
C33 C28 C6 121.9(3) . . ?
C29 C28 C6 120.2(3) . . ?
C30 C29 C28 121.8(3) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 119.9(3) . . ?
C30 C31 C34B 120.4(7) . . ?
C32 C31 C34B 119.4(7) . . ?
C30 C31 C34A 119.4(5) . . ?
C32 C31 C34A 120.6(5) . . ?
C34B C31 C34A 8.4(8) . . ?
C30 C31 C34 120.2(6) . . ?
C32 C31 C34 119.7(6) . . ?
C34B C31 C34 10.5(9) . . ?
C34A C31 C34 2.4(9) . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C28 120.5(3) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
C4 S1 C1 91.57(15) . . ?
C3 S2 C6 91.36(15) . . ?
F6 C20 F4 106.8(7) . . ?
F6 C20 F5 105.9(7) . . ?
F4 C20 F5 106.1(7) . . ?
F6 C20 C17 113.1(7) . . ?
F4 C20 C17 112.9(6) . . ?
F5 C20 C17 111.5(6) . . ?
F5A C20A F6A 108.6(11) . . ?
F5A C20A F4A 106.0(11) . . ?
F6A C20A F4A 106.6(11) . . ?
F5A C20A C17 114.7(10) . . ?
F6A C20A C17 111.2(10) . . ?
F4A C20A C17 109.4(10) . . ?
F4B C20B F6B 109.1(11) . . ?
F4B C20B F5B 106.5(10) . . ?
F6B C20B F5B 105.4(11) . . ?
F4B C20B C17 114.0(10) . . ?
F6B C20B C17 110.3(10) . . ?
F5B C20B C17 111.0(10) . . ?
F11 C34 F12 107.9(10) . . ?
F11 C34 F10 107.2(10) . . ?
F12 C34 F10 105.7(10) . . ?
F11 C34 C31 112.5(9) . . ?
F12 C34 C31 112.6(9) . . ?
F10 C34 C31 110.7(9) . . ?
F11A C34A F12A 106.1(9) . . ?
F11A C34A F10A 107.2(8) . . ?
F12A C34A F10A 105.4(8) . . ?
F11A C34A C31 113.1(8) . . ?
F12A C34A C31 112.6(8) . . ?
F10A C34A C31 112.0(8) . . ?
F11B C34B F12B 106.9(12) . . ?
F11B C34B F10B 106.8(12) . . ?
F12B C34B F10B 106.2(12) . . ?
F11B C34B C31 111.7(11) . . ?
F12B C34B C31 111.3(11) . . ?
F10B C34B C31 113.6(11) . . ?
F7 C27 F9 106.7(11) . . ?
F7 C27 F8 107.1(11) . . ?
F9 C27 F8 105.3(11) . . ?
F7 C27 C24 112.5(11) . . ?
F9 C27 C24 112.3(11) . . ?
F8 C27 C24 112.4(10) . . ?
F9A C27A F8A 106.5(7) . . ?
F9A C27A F7A 106.5(6) . . ?
F8A C27A F7A 105.2(6) . . ?
F9A C27A C24 112.2(6) . . ?
F8A C27A C24 112.1(6) . . ?
F7A C27A C24 113.8(6) . . ?
F9B C27B F7B 107.0(13) . . ?
F9B C27B F8B 106.1(13) . . ?
F7B C27B F8B 105.1(12) . . ?
F9B C27B C24 111.9(12) . . ?
F7B C27B C24 112.4(12) . . ?
F8B C27B C24 113.7(12) . . ?
F1 C13 F2 107.1(12) . . ?
F1 C13 F3 106.6(12) . . ?
F2 C13 F3 105.5(11) . . ?
F1 C13 C10 113.2(12) . . ?
F2 C13 C10 112.3(11) . . ?
F3 C13 C10 111.6(11) . . ?
F1A C13A F3A 106.8(6) . . ?
F1A C13A F2A 107.0(6) . . ?
F3A C13A F2A 105.4(6) . . ?
F1A C13A C10 113.5(6) . . ?
F3A C13A C10 112.1(6) . . ?
F2A C13A C10 111.6(6) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.39
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.061
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1504311'
_audit_update_record             
;
2016-09-14 deposited with the CCDC.
2017-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 S2'
_chemical_formula_sum            'C34 H28 S2'
_chemical_formula_weight         500.68

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

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

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

_cell_length_a                   9.5645(5)
_cell_length_b                   11.4510(6)
_cell_length_c                   12.9056(8)
_cell_angle_alpha                97.617(2)
_cell_angle_beta                 101.071(2)
_cell_angle_gamma                105.401(2)
_cell_volume                     1311.94(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3713
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      25.32

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6745
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12723
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         25.38
_reflns_number_total             4762
_reflns_number_gt                3121
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0315P)²+1.6995P] 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         4762
_refine_ls_number_parameters     474
_refine_ls_number_restraints     2601
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      0.880
_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
S1 S 0.13328(8) 0.18805(6) 0.40886(6) 0.02210(19) Uani 0.9535(10) 1 d PDU A 1
C1 C 0.2719(3) 0.2335(3) 0.5296(2) 0.0210(6) Uani 0.9535(10) 1 d PDU A 1
C2 C 0.3140(3) 0.3591(3) 0.5675(2) 0.0205(6) Uani 0.9535(10) 1 d PDU A 1
C3 C 0.2358(3) 0.4171(2) 0.4952(2) 0.0208(6) Uani 0.9535(10) 1 d PDU A 1
C4 C 0.1334(3) 0.3391(2) 0.4069(2) 0.0202(6) Uani 0.9535(10) 1 d PDU A 1
C5 C 0.0555(3) 0.3983(2) 0.3346(2) 0.0202(6) Uani 0.9535(10) 1 d PDU A 1
C6 C 0.1077(3) 0.5241(2) 0.3704(2) 0.0212(6) Uani 0.9535(10) 1 d PDU A 1
S2 S 0.24042(8) 0.56848(6) 0.49258(6) 0.0234(2) Uani 0.9535(10) 1 d PDU A 1
C7 C 0.3339(3) 0.1397(3) 0.5715(2) 0.0224(6) Uani 0.9535(10) 1 d PU A 1
C8 C 0.4892(3) 0.1646(3) 0.6062(2) 0.0251(7) Uani 0.9535(10) 1 d PU A 1
H8 H 0.5539 0.2418 0.6020 0.030 Uiso 0.9535(10) 1 calc PR A 1
C9 C 0.5480(3) 0.0774(3) 0.6463(3) 0.0277(7) Uani 0.9535(10) 1 d PU A 1
H9 H 0.6533 0.0955 0.6693 0.033 Uiso 0.9535(10) 1 calc PR A 1
C10 C 0.4563(3) -0.0369(3) 0.6538(3) 0.0256(7) Uani 0.9535(10) 1 d PU A 1
C11 C 0.3030(3) -0.0617(3) 0.6178(3) 0.0272(7) Uani 0.9535(10) 1 d PU A 1
H11 H 0.2384 -0.1391 0.6217 0.033 Uiso 0.9535(10) 1 calc PR A 1
C12 C 0.2428(3) 0.0243(3) 0.5764(3) 0.0250(6) Uani 0.9535(10) 1 d PU A 1
H12 H 0.1377 0.0045 0.5510 0.030 Uiso 0.9535(10) 1 calc PR A 1
C13 C 0.5219(4) -0.1309(3) 0.6985(3) 0.0379(9) Uani 0.9535(10) 1 d PU A 1
H13A H 0.4460 -0.1896 0.7228 0.057 Uiso 0.9535(10) 1 calc PR A 1
H13B H 0.6072 -0.0889 0.7595 0.057 Uiso 0.9535(10) 1 calc PR A 1
H13C H 0.5552 -0.1753 0.6424 0.057 Uiso 0.9535(10) 1 calc PR A 1
C14 C 0.4218(3) 0.4261(2) 0.6701(2) 0.0203(6) Uani 0.9535(10) 1 d PU A 1
C15 C 0.5252(3) 0.5393(3) 0.6740(3) 0.0233(6) Uani 0.9535(10) 1 d PU A 1
H15 H 0.5254 0.5736 0.6109 0.028 Uiso 0.9535(10) 1 calc PR A 1
C16 C 0.6278(3) 0.6021(3) 0.7694(3) 0.0269(7) Uani 0.9535(10) 1 d PU A 1
H16 H 0.6969 0.6793 0.7704 0.032 Uiso 0.9535(10) 1 calc PR A 1
C17 C 0.6323(3) 0.5553(3) 0.8634(3) 0.0266(7) Uani 0.9535(10) 1 d PU A 1
C18 C 0.5270(3) 0.4431(3) 0.8589(3) 0.0278(7) Uani 0.9535(10) 1 d PU A 1
H18 H 0.5269 0.4088 0.9220 0.033 Uiso 0.9535(10) 1 calc PR A 1
C19 C 0.4226(3) 0.3807(3) 0.7648(3) 0.0252(6) Uani 0.9535(10) 1 d PU A 1
H19 H 0.3503 0.3055 0.7647 0.030 Uiso 0.9535(10) 1 calc PR A 1
C20 C 0.7468(4) 0.6225(3) 0.9656(3) 0.0444(10) Uani 0.9535(10) 1 d PU A 1
H20A H 0.8437 0.6556 0.9490 0.067 Uiso 0.9535(10) 1 calc PR A 1
H20B H 0.7549 0.5652 1.0149 0.067 Uiso 0.9535(10) 1 calc PR A 1
H20C H 0.7164 0.6904 0.9995 0.067 Uiso 0.9535(10) 1 calc PR A 1
C21 C -0.0669(3) 0.3339(3) 0.2387(2) 0.0220(6) Uani 0.9535(10) 1 d PU A 1
C22 C -0.1888(3) 0.3789(3) 0.2095(3) 0.0260(6) Uani 0.9535(10) 1 d PU A 1
H22 H -0.1925 0.4520 0.2519 0.031 Uiso 0.9535(10) 1 calc PR A 1
C23 C -0.3033(4) 0.3190(3) 0.1204(3) 0.0291(7) Uani 0.9535(10) 1 d PU A 1
H23 H -0.3833 0.3528 0.1021 0.035 Uiso 0.9535(10) 1 calc PR A 1
C24 C -0.3051(4) 0.2100(3) 0.0563(3) 0.0305(7) Uani 0.9535(10) 1 d PU A 1
C25 C -0.1869(4) 0.1632(3) 0.0878(3) 0.0306(7) Uani 0.9535(10) 1 d PU A 1
H25 H -0.1862 0.0877 0.0475 0.037 Uiso 0.9535(10) 1 calc PR A 1
C26 C -0.0698(3) 0.2236(3) 0.1764(2) 0.0272(6) Uani 0.9535(10) 1 d PU A 1
H26 H 0.0096 0.1892 0.1950 0.033 Uiso 0.9535(10) 1 calc PR A 1
C27 C -0.4277(4) 0.1488(3) -0.0428(3) 0.0474(10) Uani 0.9535(10) 1 d PU A 1
H27A H -0.5241 0.1485 -0.0271 0.071 Uiso 0.9535(10) 1 calc PR A 1
H27B H -0.4276 0.0636 -0.0651 0.071 Uiso 0.9535(10) 1 calc PR A 1
H27C H -0.4117 0.1943 -0.1008 0.071 Uiso 0.9535(10) 1 calc PR A 1
C28 C 0.0794(3) 0.6232(2) 0.3141(2) 0.0217(6) Uani 0.9535(10) 1 d PU A 1
C29 C 0.0376(3) 0.7190(3) 0.3637(3) 0.0261(7) Uani 0.9535(10) 1 d PU A 1
H29 H 0.0249 0.7213 0.4351 0.031 Uiso 0.9535(10) 1 calc PR A 1
C30 C 0.0139(3) 0.8120(3) 0.3095(3) 0.0283(7) Uani 0.9535(10) 1 d PU A 1
H30 H -0.0170 0.8761 0.3440 0.034 Uiso 0.9535(10) 1 calc PR A 1
C31 C 0.0344(3) 0.8126(3) 0.2070(3) 0.0273(7) Uani 0.9535(10) 1 d PU A 1
C32 C 0.0797(3) 0.7178(3) 0.1583(3) 0.0283(7) Uani 0.9535(10) 1 d PU A 1
H32 H 0.0952 0.7170 0.0877 0.034 Uiso 0.9535(10) 1 calc PR A 1
C33 C 0.1023(3) 0.6253(3) 0.2109(2) 0.0261(6) Uani 0.9535(10) 1 d PU A 1
H33 H 0.1340 0.5617 0.1764 0.031 Uiso 0.9535(10) 1 calc PR A 1
C34 C 0.0100(4) 0.9151(3) 0.1493(3) 0.0432(9) Uani 0.9535(10) 1 d PU A 1
H34A H -0.0736 0.9402 0.1684 0.065 Uiso 0.9535(10) 1 calc PR A 1
H34B H -0.0128 0.8855 0.0714 0.065 Uiso 0.9535(10) 1 calc PR A 1
H34C H 0.1005 0.9860 0.1710 0.065 Uiso 0.9535(10) 1 calc PR A 1
S1' S 0.0633(14) 0.1931(11) 0.3354(11) 0.0229(15) Uiso 0.0465(10) 1 d PDU A 2
C1' C 0.0062(16) 0.3081(17) 0.2812(13) 0.0245(16) Uiso 0.0465(10) 1 d PDU A 2
C2' C 0.0736(17) 0.4251(17) 0.3363(14) 0.0235(14) Uiso 0.0465(10) 1 d PDU A 2
C3' C 0.1784(15) 0.4150(15) 0.4287(12) 0.0221(15) Uiso 0.0465(10) 1 d PDU A 2
C4' C 0.1895(15) 0.3009(15) 0.4421(12) 0.0222(16) Uiso 0.0465(10) 1 d PDU A 2
C5' C 0.2960(19) 0.2992(19) 0.5370(14) 0.0222(15) Uiso 0.0465(10) 1 d PDU A 2
C6' C 0.3624(19) 0.4195(18) 0.5883(14) 0.0225(16) Uiso 0.0465(10) 1 d PDU A 2
S2' S 0.2979(15) 0.5297(12) 0.5309(11) 0.0229(15) Uiso 0.0465(10) 1 d PDU A 2
C7' C -0.1128(19) 0.2574(17) 0.1838(15) 0.0268(17) Uiso 0.0465(10) 1 d PDU A 2
C8' C -0.233(3) 0.308(3) 0.175(3) 0.0271(17) Uiso 0.0465(10) 1 d PDU A 2
H8'A H -0.2330 0.3714 0.2306 0.033 Uiso 0.0465(10) 1 calc PR A 2
C9' C -0.351(4) 0.266(4) 0.086(3) 0.0281(18) Uiso 0.0465(10) 1 d PDU A 2
H9'A H -0.4289 0.3029 0.0835 0.034 Uiso 0.0465(10) 1 calc PR A 2
C10' C -0.365(4) 0.178(3) 0.002(3) 0.030(2) Uiso 0.0465(10) 1 d PDU A 2
C11' C -0.249(4) 0.132(4) 0.014(3) 0.030(2) Uiso 0.0465(10) 1 d PDU A 2
H11A H -0.2516 0.0686 -0.0425 0.036 Uiso 0.0465(10) 1 calc PR A 2
C12' C -0.125(4) 0.169(3) 0.100(3) 0.0274(18) Uiso 0.0465(10) 1 d PDU A 2
H12A H -0.0477 0.1306 0.1005 0.033 Uiso 0.0465(10) 1 calc PR A 2
C13' C -0.496(4) 0.136(4) -0.093(3) 0.037(6) Uiso 0.0465(10) 1 d PDU A 2
H13D H -0.5650 0.1846 -0.0843 0.055 Uiso 0.0465(10) 1 calc PR A 2
H13E H -0.5482 0.0483 -0.0987 0.055 Uiso 0.0465(10) 1 calc PR A 2
H13F H -0.4616 0.1476 -0.1588 0.055 Uiso 0.0465(10) 1 calc PR A 2
C14' C 0.0541(17) 0.5424(18) 0.3108(17) 0.0242(14) Uiso 0.0465(10) 1 d PDU A 2
C15' C 0.030(4) 0.633(3) 0.376(3) 0.0250(17) Uiso 0.0465(10) 1 d PDU A 2
H15A H 0.0241 0.6252 0.4477 0.030 Uiso 0.0465(10) 1 calc PR A 2
C16' C 0.015(4) 0.737(3) 0.337(3) 0.0257(17) Uiso 0.0465(10) 1 d PDU A 2
H16A H -0.0023 0.7989 0.3858 0.031 Uiso 0.0465(10) 1 calc PR A 2
C17' C 0.021(3) 0.761(3) 0.239(3) 0.0269(18) Uiso 0.0465(10) 1 d PDU A 2
C18' C 0.044(5) 0.669(3) 0.175(3) 0.0264(18) Uiso 0.0465(10) 1 d PDU A 2
H18A H 0.0496 0.6774 0.1039 0.032 Uiso 0.0465(10) 1 calc PR A 2
C19' C 0.061(4) 0.562(3) 0.207(3) 0.0249(15) Uiso 0.0465(10) 1 d PDU A 2
H19A H 0.0778 0.5014 0.1573 0.030 Uiso 0.0465(10) 1 calc PR A 2
C20' C 0.003(4) 0.876(4) 0.202(4) 0.031(4) Uiso 0.0465(10) 1 d PDU A 2
H20D H -0.0152 0.9295 0.2609 0.047 Uiso 0.0465(10) 1 calc PR A 2
H20E H -0.0819 0.8539 0.1399 0.047 Uiso 0.0465(10) 1 calc PR A 2
H20F H 0.0940 0.9193 0.1827 0.047 Uiso 0.0465(10) 1 calc PR A 2
C21' C 0.332(2) 0.190(2) 0.5698(15) 0.0237(14) Uiso 0.0465(10) 1 d PDU A 2
C22' C 0.478(4) 0.203(3) 0.622(4) 0.0239(15) Uiso 0.0465(10) 1 d PDU A 2
H22A H 0.5522 0.2804 0.6367 0.029 Uiso 0.0465(10) 1 calc PR A 2
C23' C 0.516(5) 0.103(4) 0.654(4) 0.0261(18) Uiso 0.0465(10) 1 d PDU A 2
H23A H 0.6169 0.1162 0.6898 0.031 Uiso 0.0465(10) 1 calc PR A 2
C24' C 0.422(4) -0.012(4) 0.639(3) 0.0261(18) Uiso 0.0465(10) 1 d PDU A 2
C25' C 0.282(5) -0.020(3) 0.588(4) 0.0252(18) Uiso 0.0465(10) 1 d PDU A 2
H25A H 0.2094 -0.0981 0.5739 0.030 Uiso 0.0465(10) 1 calc PR A 2
C26' C 0.235(4) 0.076(3) 0.553(3) 0.0249(16) Uiso 0.0465(10) 1 d PDU A 2
H26A H 0.1338 0.0612 0.5171 0.030 Uiso 0.0465(10) 1 calc PR A 2
C27' C 0.469(5) -0.117(4) 0.675(4) 0.029(4) Uiso 0.0465(10) 1 d PDU A 2
H27D H 0.3816 -0.1911 0.6571 0.043 Uiso 0.0465(10) 1 calc PR A 2
H27E H 0.5107 -0.0968 0.7524 0.043 Uiso 0.0465(10) 1 calc PR A 2
H27F H 0.5439 -0.1334 0.6375 0.043 Uiso 0.0465(10) 1 calc PR A 2
C28' C 0.474(2) 0.473(2) 0.6885(16) 0.0242(16) Uiso 0.0465(10) 1 d PDU A 2
C29' C 0.582(4) 0.584(3) 0.709(3) 0.0252(18) Uiso 0.0465(10) 1 d PDU A 2
H29A H 0.5876 0.6324 0.6545 0.030 Uiso 0.0465(10) 1 calc PR A 2
C30' C 0.682(4) 0.627(4) 0.807(3) 0.0259(19) Uiso 0.0465(10) 1 d PDU A 2
H30A H 0.7547 0.7046 0.8171 0.031 Uiso 0.0465(10) 1 calc PR A 2
C31' C 0.687(4) 0.569(4) 0.891(3) 0.0267(19) Uiso 0.0465(10) 1 d PDU A 2
C32' C 0.580(4) 0.460(4) 0.869(3) 0.0257(18) Uiso 0.0465(10) 1 d PDU A 2
H32A H 0.5769 0.4133 0.9242 0.031 Uiso 0.0465(10) 1 calc PR A 2
C33' C 0.476(4) 0.410(4) 0.774(3) 0.0248(17) Uiso 0.0465(10) 1 d PDU A 2
H33A H 0.4038 0.3320 0.7657 0.030 Uiso 0.0465(10) 1 calc PR A 2
C34' C 0.799(4) 0.619(5) 0.997(3) 0.031(5) Uiso 0.0465(10) 1 d PDU A 2
H34D H 0.8659 0.6991 0.9946 0.046 Uiso 0.0465(10) 1 calc PR A 2
H34E H 0.8575 0.5613 1.0102 0.046 Uiso 0.0465(10) 1 calc PR A 2
H34F H 0.7471 0.6277 1.0543 0.046 Uiso 0.0465(10) 1 calc PR A 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 C4 1.733(3) . ?
S1 C1 1.755(3) . ?
C1 C2 1.378(4) . ?
C1 C7 1.473(4) . ?
C2 C3 1.426(4) . ?
C2 C14 1.480(4) . ?
C3 C4 1.376(4) . ?
C3 S2 1.727(3) . ?
C4 C5 1.433(4) . ?
C5 C6 1.374(4) . ?
C5 C21 1.479(4) . ?
C6 C28 1.482(4) . ?
C6 S2 1.741(3) . ?
C7 C12 1.393(4) . ?
C7 C8 1.405(4) . ?
C8 C9 1.381(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(4) . ?
C10 C13 1.506(4) . ?
C11 C12 1.382(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.389(4) . ?
C14 C15 1.395(4) . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(4) . ?
C17 C20 1.503(4) . ?
C18 C19 1.382(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.395(4) . ?
C21 C22 1.404(4) . ?
C22 C23 1.378(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(4) . ?
C24 C27 1.500(4) . ?
C25 C26 1.388(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.385(4) . ?
C28 C33 1.393(4) . ?
C29 C30 1.393(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(4) . ?
C31 C34 1.515(4) . ?
C32 C33 1.373(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
S1' C4' 1.731(13) . ?
S1' C1' 1.733(13) . ?
C1' C2' 1.352(14) . ?
C1' C7' 1.456(12) . ?
C2' C3' 1.441(13) . ?
C2' C14' 1.475(12) . ?
C3' C4' 1.369(16) . ?
C3' S2' 1.714(13) . ?
C4' C5' 1.441(13) . ?
C5' C6' 1.368(14) . ?
C5' C21' 1.474(12) . ?
C6' C28' 1.449(13) . ?
C6' S2' 1.734(13) . ?
C7' C12' 1.34(3) . ?
C7' C8' 1.42(3) . ?
C8' C9' 1.372(9) . ?
C8' H8'A 0.9500 . ?
C9' C10' 1.34(3) . ?
C9' H9'A 0.9500 . ?
C10' C11' 1.34(3) . ?
C10' C13' 1.501(14) . ?
C11' C12' 1.392(18) . ?
C11' H11A 0.9500 . ?
C12' H12A 0.9500 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' C15' 1.34(3) . ?
C14' C19' 1.40(3) . ?
C15' C16' 1.391(18) . ?
C15' H15A 0.9500 . ?
C16' C17' 1.34(3) . ?
C16' H16A 0.9500 . ?
C17' C18' 1.35(3) . ?
C17' C20' 1.495(14) . ?
C18' C19' 1.369(17) . ?
C18' H18A 0.9500 . ?
C19' H19A 0.9500 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' C26' 1.35(3) . ?
C21' C22' 1.39(3) . ?
C22' C23' 1.370(18) . ?
C22' H22A 0.9500 . ?
C23' C24' 1.34(3) . ?
C23' H23A 0.9500 . ?
C24' C25' 1.34(3) . ?
C24' C27' 1.496(14) . ?
C25' C26' 1.385(18) . ?
C25' H25A 0.9500 . ?
C26' H26A 0.9500 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28' C29' 1.36(3) . ?
C28' C33' 1.39(3) . ?
C29' C30' 1.378(18) . ?
C29' H29A 0.9500 . ?
C30' C31' 1.34(3) . ?
C30' H30A 0.9500 . ?
C31' C32' 1.34(3) . ?
C31' C34' 1.498(14) . ?
C32' C33' 1.369(18) . ?
C32' H32A 0.9500 . ?
C33' H33A 0.9500 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?

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
C4 S1 C1 91.82(13) . . ?
C2 C1 C7 129.2(3) . . ?
C2 C1 S1 112.0(2) . . ?
C7 C1 S1 118.6(2) . . ?
C1 C2 C3 110.5(3) . . ?
C1 C2 C14 125.7(2) . . ?
C3 C2 C14 123.8(2) . . ?
C4 C3 C2 115.6(2) . . ?
C4 C3 S2 110.5(2) . . ?
C2 C3 S2 133.9(2) . . ?
C3 C4 C5 115.2(2) . . ?
C3 C4 S1 109.9(2) . . ?
C5 C4 S1 134.8(2) . . ?
C6 C5 C4 109.6(2) . . ?
C6 C5 C21 125.1(3) . . ?
C4 C5 C21 125.2(2) . . ?
C5 C6 C28 128.9(3) . . ?
C5 C6 S2 113.3(2) . . ?
C28 C6 S2 117.4(2) . . ?
C3 S2 C6 91.34(13) . . ?
C12 C7 C8 118.1(3) . . ?
C12 C7 C1 121.9(3) . . ?
C8 C7 C1 119.9(2) . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 121.5(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 117.9(3) . . ?
C11 C10 C13 121.1(3) . . ?
C9 C10 C13 120.9(3) . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C19 C14 C15 118.0(3) . . ?
C19 C14 C2 122.0(3) . . ?
C15 C14 C2 119.9(3) . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C18 117.2(3) . . ?
C16 C17 C20 121.4(3) . . ?
C18 C17 C20 121.4(3) . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C14 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C26 C21 C22 117.1(3) . . ?
C26 C21 C5 121.8(3) . . ?
C22 C21 C5 121.0(3) . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 121.9(3) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 116.7(3) . . ?
C25 C24 C27 122.2(3) . . ?
C23 C24 C27 121.1(3) . . ?
C26 C25 C24 121.9(3) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C21 121.1(3) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C29 C28 C33 118.3(3) . . ?
C29 C28 C6 121.6(3) . . ?
C33 C28 C6 120.1(3) . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 121.1(3) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 118.4(3) . . ?
C30 C31 C34 120.6(3) . . ?
C32 C31 C34 121.0(3) . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C28 121.0(3) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
C4' S1' C1' 91.1(8) . . ?
C2' C1' C7' 131.8(9) . . ?
C2' C1' S1' 116.5(10) . . ?
C7' C1' S1' 111.7(9) . . ?
C1' C2' C3' 105.4(11) . . ?
C1' C2' C14' 129.9(9) . . ?
C3' C2' C14' 124.7(11) . . ?
C4' C3' C2' 119.3(13) . . ?
C4' C3' S2' 111.9(11) . . ?
C2' C3' S2' 128.8(12) . . ?
C3' C4' C5' 115.6(13) . . ?
C3' C4' S1' 107.7(11) . . ?
C5' C4' S1' 136.6(12) . . ?
C6' C5' C4' 106.5(11) . . ?
C6' C5' C21' 126.5(9) . . ?
C4' C5' C21' 126.9(12) . . ?
C5' C6' C28' 131.2(10) . . ?
C5' C6' S2' 116.6(10) . . ?
C28' C6' S2' 112.1(10) . . ?
C3' S2' C6' 89.3(9) . . ?
C12' C7' C8' 115(2) . . ?
C12' C7' C1' 129.1(15) . . ?
C8' C7' C1' 115.9(13) . . ?
C9' C8' C7' 120(3) . . ?
C9' C8' H8'A 119.9 . . ?
C7' C8' H8'A 119.9 . . ?
C10' C9' C8' 126(3) . . ?
C10' C9' H9'A 117.0 . . ?
C8' C9' H9'A 117.0 . . ?
C9' C10' C11' 112(4) . . ?
C9' C10' C13' 123(2) . . ?
C11' C10' C13' 125(2) . . ?
C10' C11' C12' 126(3) . . ?
C10' C11' H11A 116.8 . . ?
C12' C11' H11A 116.8 . . ?
C7' C12' C11' 120(3) . . ?
C7' C12' H12A 119.8 . . ?
C11' C12' H12A 119.8 . . ?
C10' C13' H13D 109.5 . . ?
C10' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C10' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C15' C14' C19' 116(2) . . ?
C15' C14' C2' 127.2(15) . . ?
C19' C14' C2' 116.8(13) . . ?
C14' C15' C16' 119(3) . . ?
C14' C15' H15A 120.6 . . ?
C16' C15' H15A 120.6 . . ?
C17' C16' C15' 128(3) . . ?
C17' C16' H16A 116.2 . . ?
C15' C16' H16A 116.2 . . ?
C16' C17' C18' 112(4) . . ?
C16' C17' C20' 125(2) . . ?
C18' C17' C20' 123(2) . . ?
C17' C18' C19' 124(3) . . ?
C17' C18' H18A 117.8 . . ?
C19' C18' H18A 117.8 . . ?
C18' C19' C14' 121(3) . . ?
C18' C19' H19A 119.4 . . ?
C14' C19' H19A 119.4 . . ?
C17' C20' H20D 109.5 . . ?
C17' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C17' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C26' C21' C22' 116(2) . . ?
C26' C21' C5' 125.5(15) . . ?
C22' C21' C5' 119.0(14) . . ?
C23' C22' C21' 120(3) . . ?
C23' C22' H22A 119.8 . . ?
C21' C22' H22A 119.8 . . ?
C24' C23' C22' 125(3) . . ?
C24' C23' H23A 117.3 . . ?
C22' C23' H23A 117.3 . . ?
C25' C24' C23' 112(4) . . ?
C25' C24' C27' 124(2) . . ?
C23' C24' C27' 123(2) . . ?
C24' C25' C26' 126(3) . . ?
C24' C25' H25A 117.0 . . ?
C26' C25' H25A 117.0 . . ?
C21' C26' C25' 120(3) . . ?
C21' C26' H26A 119.8 . . ?
C25' C26' H26A 119.8 . . ?
C24' C27' H27D 109.5 . . ?
C24' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C24' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C29' C28' C33' 115(2) . . ?
C29' C28' C6' 125.4(15) . . ?
C33' C28' C6' 119.7(14) . . ?
C28' C29' C30' 121(3) . . ?
C28' C29' H29A 119.7 . . ?
C30' C29' H29A 119.7 . . ?
C31' C30' C29' 126(3) . . ?
C31' C30' H30A 116.9 . . ?
C29' C30' H30A 116.9 . . ?
C30' C31' C32' 112(4) . . ?
C30' C31' C34' 124(2) . . ?
C32' C31' C34' 124(2) . . ?
C31' C32' C33' 126(3) . . ?
C31' C32' H32A 116.9 . . ?
C33' C32' H32A 116.9 . . ?
C32' C33' C28' 120(3) . . ?
C32' C33' H33A 119.9 . . ?
C28' C33' H33A 119.9 . . ?
C31' C34' H34D 109.5 . . ?
C31' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C31' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.38
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.063
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1504313'
_audit_update_record             
;
2016-09-14 deposited with the CCDC.
2017-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H16 F4 S2'
_chemical_formula_sum            'C30 H16 F4 S2'
_chemical_formula_weight         516.55

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'
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   'P2(1)/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                   6.2997(8)
_cell_length_b                   14.4057(18)
_cell_length_c                   12.7959(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.634(6)
_cell_angle_gamma                90.00
_cell_volume                     1151.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1602
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      25.32

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6627
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         25.38
_reflns_number_total             2083
_reflns_number_gt                1498
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0437P)²+0.6911P] 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         2083
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2487(4) 0.06865(18) 0.5882(2) 0.0224(6) Uani 1 1 d . . .
C2 C 0.4011(4) 0.00505(18) 0.6272(2) 0.0204(6) Uani 1 1 d . . .
C3 C 0.5274(4) -0.02126(18) 0.5481(2) 0.0209(6) Uani 1 1 d . . .
C4 C 0.0871(5) 0.11854(17) 0.6399(2) 0.0225(7) Uani 1 1 d . . .
C5 C 0.1280(5) 0.1456(2) 0.7460(2) 0.0287(7) Uani 1 1 d . . .
H5 H 0.2620 0.1313 0.7860 0.034 Uiso 1 1 calc R . .
C6 C -0.0248(5) 0.1928(2) 0.7926(2) 0.0326(7) Uani 1 1 d . . .
H6 H 0.0023 0.2107 0.8646 0.039 Uiso 1 1 calc R . .
C7 C -0.2162(5) 0.2134(2) 0.7336(2) 0.0303(7) Uani 1 1 d . . .
C8 C -0.2604(5) 0.19046(19) 0.6292(2) 0.0279(7) Uani 1 1 d . . .
H8 H -0.3932 0.2070 0.5894 0.034 Uiso 1 1 calc R . .
C9 C -0.1073(5) 0.14274(19) 0.5831(2) 0.0249(7) Uani 1 1 d . . .
H9 H -0.1359 0.1261 0.5108 0.030 Uiso 1 1 calc R . .
C10 C 0.4330(4) -0.03484(18) 0.7352(2) 0.0212(6) Uani 1 1 d . . .
C11 C 0.6309(5) -0.02821(19) 0.7964(2) 0.0288(7) Uani 1 1 d . . .
H11 H 0.7451 0.0029 0.7694 0.035 Uiso 1 1 calc R . .
C12 C 0.6639(5) -0.0665(2) 0.8964(2) 0.0350(8) Uani 1 1 d . . .
H12 H 0.7989 -0.0612 0.9390 0.042 Uiso 1 1 calc R . .
C13 C 0.4978(6) -0.1120(2) 0.9327(2) 0.0385(9) Uani 1 1 d . . .
C14 C 0.3001(6) -0.1208(2) 0.8746(2) 0.0384(8) Uani 1 1 d . . .
H14 H 0.1878 -0.1529 0.9020 0.046 Uiso 1 1 calc R . .
C15 C 0.2683(5) -0.0817(2) 0.7752(2) 0.0313(7) Uani 1 1 d . . .
H15 H 0.1323 -0.0870 0.7335 0.038 Uiso 1 1 calc R . .
F1 F -0.3689(3) 0.25876(13) 0.77827(14) 0.0466(5) Uani 1 1 d . . .
F2 F 0.5293(4) -0.15068(13) 1.02978(14) 0.0599(6) Uani 1 1 d . . .
S1 S 0.26298(12) 0.09657(5) 0.45630(5) 0.0240(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.372(4) . ?
C1 C4 1.472(4) . ?
C1 S1 1.749(3) . ?
C2 C3 1.420(4) . ?
C2 C10 1.485(4) . ?
C3 C3 1.378(5) 3_656 ?
C3 S1 1.716(3) 3_656 ?
C4 C9 1.383(4) . ?
C4 C5 1.403(4) . ?
C5 C6 1.377(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.367(4) . ?
C6 H6 0.9500 . ?
C7 F1 1.351(3) . ?
C7 C8 1.369(4) . ?
C8 C9 1.379(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.385(4) . ?
C10 C15 1.391(4) . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.367(5) . ?
C12 H12 0.9500 . ?
C13 F2 1.352(3) . ?
C13 C14 1.369(5) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
S1 C3 1.716(3) 3_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C4 130.9(2) . . ?
C2 C1 S1 112.4(2) . . ?
C4 C1 S1 116.6(2) . . ?
C1 C2 C3 110.5(2) . . ?
C1 C2 C10 126.7(2) . . ?
C3 C2 C10 122.7(2) . . ?
C3 C3 C2 114.9(3) 3_656 . ?
C3 C3 S1 110.8(3) 3_656 3_656 ?
C2 C3 S1 134.4(2) . 3_656 ?
C9 C4 C5 118.3(3) . . ?
C9 C4 C1 120.3(2) . . ?
C5 C4 C1 121.4(3) . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 C5 119.0(3) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
F1 C7 C6 119.8(3) . . ?
F1 C7 C8 117.8(3) . . ?
C6 C7 C8 122.4(3) . . ?
C7 C8 C9 118.3(3) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C8 C9 C4 121.5(3) . . ?
C8 C9 H9 119.3 . . ?
C4 C9 H9 119.3 . . ?
C11 C10 C15 119.0(3) . . ?
C11 C10 C2 120.0(2) . . ?
C15 C10 C2 121.0(3) . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 118.5(3) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
F2 C13 C12 119.0(3) . . ?
F2 C13 C14 118.2(3) . . ?
C12 C13 C14 122.8(3) . . ?
C13 C14 C15 118.2(3) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
C14 C15 C10 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C3 S1 C1 91.43(13) 3_656 . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.38
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.060
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1504316'
_audit_update_record             
;
2016-09-14 deposited with the CCDC.
2017-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H20 O2 S2'
_chemical_formula_sum            'C30 H20 O2 S2'
_chemical_formula_weight         476.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc  '

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

_cell_length_a                   6.1630(13)
_cell_length_b                   12.311(3)
_cell_length_c                   15.334(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.210(7)
_cell_angle_gamma                90.00
_cell_volume                     1141.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    716
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      24.77

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6266
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5080
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0924
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         25.31
_reflns_number_total             2060
_reflns_number_gt                1231
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0280P)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         2060
_refine_ls_number_parameters     162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.0860
_refine_ls_wR_factor_gt          0.0731
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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 0.6750(4) 0.5866(2) 0.41692(15) 0.0220(8) Uiso 0.50 1 d P . 1
O1 O 0.8934(5) 0.6297(3) 0.4606(2) 0.0307(9) Uani 0.50 1 d P A 1
O2 O 0.5576(6) 0.6449(3) 0.3435(2) 0.0315(9) Uani 0.50 1 d P B 1
S1' S 0.6958(4) 0.5854(2) 0.43350(15) 0.0254(9) Uiso 0.50 1 d P . 2
C1 C 0.7052(4) 0.4480(2) 0.39487(16) 0.0253(7) Uani 1 1 d . . .
C2 C 0.5847(4) 0.3824(2) 0.43973(16) 0.0239(6) Uani 1 1 d . . .
C3 C 0.4809(4) 0.4457(2) 0.49899(17) 0.0240(6) Uani 1 1 d . . .
C4 C 0.8329(4) 0.4196(2) 0.32579(16) 0.0247(6) Uani 1 1 d . . .
C5 C 0.7621(4) 0.3375(2) 0.26442(17) 0.0309(7) Uani 1 1 d . . .
H5 H 0.6287 0.2996 0.2661 0.037 Uiso 1 1 calc R . .
C6 C 0.8853(5) 0.3107(2) 0.20081(17) 0.0350(8) Uani 1 1 d . . .
H6 H 0.8373 0.2537 0.1598 0.042 Uiso 1 1 calc R . .
C7 C 1.0776(5) 0.3667(3) 0.19685(18) 0.0375(8) Uani 1 1 d . . .
H7 H 1.1614 0.3483 0.1531 0.045 Uiso 1 1 calc R . .
C8 C 1.1478(5) 0.4492(2) 0.25622(17) 0.0349(8) Uani 1 1 d . . .
H8 H 1.2796 0.4879 0.2532 0.042 Uiso 1 1 calc R . .
C9 C 1.0269(4) 0.4760(2) 0.32021(17) 0.0304(7) Uani 1 1 d . . .
H9 H 1.0760 0.5333 0.3608 0.036 Uiso 1 1 calc R . .
C10 C 0.5603(4) 0.2631(2) 0.42940(15) 0.0228(6) Uani 1 1 d . . .
C11 C 0.3513(4) 0.2176(2) 0.39953(17) 0.0301(7) Uani 1 1 d . . .
H11 H 0.2237 0.2626 0.3894 0.036 Uiso 1 1 calc R . .
C12 C 0.3309(5) 0.1072(2) 0.38475(17) 0.0337(7) Uani 1 1 d . . .
H12 H 0.1890 0.0767 0.3633 0.040 Uiso 1 1 calc R . .
C13 C 0.5149(5) 0.0408(2) 0.40089(17) 0.0345(7) Uani 1 1 d . . .
H13 H 0.4995 -0.0352 0.3906 0.041 Uiso 1 1 calc R . .
C14 C 0.7208(4) 0.0849(2) 0.43196(16) 0.0313(7) Uani 1 1 d . . .
H14 H 0.8473 0.0392 0.4435 0.038 Uiso 1 1 calc R . .
C15 C 0.7439(4) 0.1951(2) 0.44635(16) 0.0281(7) Uani 1 1 d . . .
H15 H 0.8864 0.2248 0.4680 0.034 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.411(4) . ?
S1 O1 1.481(4) . ?
S1 C1 1.756(4) . ?
S1 C3 1.796(3) 3_666 ?
S1' C3 1.686(3) 3_666 ?
S1' C1 1.797(4) . ?
C1 C2 1.370(3) . ?
C1 C4 1.479(3) . ?
C2 C3 1.438(3) . ?
C2 C10 1.481(4) . ?
C3 C3 1.357(5) 3_666 ?
C3 S1' 1.686(3) 3_666 ?
C3 S1 1.796(3) 3_666 ?
C4 C5 1.392(4) . ?
C4 C9 1.400(3) . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.391(3) . ?
C10 C11 1.397(3) . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 117.2(3) . . ?
O2 S1 C1 113.5(2) . . ?
O1 S1 C1 108.3(2) . . ?
O2 S1 C3 115.0(2) . 3_666 ?
O1 S1 C3 108.7(2) . 3_666 ?
C1 S1 C3 90.87(17) . 3_666 ?
C3 S1' C1 93.16(17) 3_666 . ?
C2 C1 C4 129.5(2) . . ?
C2 C1 S1 112.8(2) . . ?
C4 C1 S1 117.3(2) . . ?
C2 C1 S1' 109.5(2) . . ?
C4 C1 S1' 120.9(2) . . ?
S1 C1 S1' 8.36(12) . . ?
C1 C2 C3 110.4(2) . . ?
C1 C2 C10 125.8(2) . . ?
C3 C2 C10 123.8(2) . . ?
C3 C3 C2 116.9(3) 3_666 . ?
C3 C3 S1' 109.8(3) 3_666 3_666 ?
C2 C3 S1' 133.2(2) . 3_666 ?
C3 C3 S1 108.4(3) 3_666 3_666 ?
C2 C3 S1 134.4(2) . 3_666 ?
S1' C3 S1 7.84(13) 3_666 3_666 ?
C5 C4 C9 118.6(2) . . ?
C5 C4 C1 121.0(2) . . ?
C9 C4 C1 120.4(2) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C4 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C15 C10 C11 119.0(2) . . ?
C15 C10 C2 121.0(2) . . ?
C11 C10 C2 120.0(2) . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 120.5(2) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.31
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.055
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1504315'
_audit_update_record             
;
2016-09-14 deposited with the CCDC.
2017-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H20 O2 S2'
_chemical_formula_sum            'C30 H20 O2 S2'
_chemical_formula_weight         476.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   9.750(2)
_cell_length_b                   10.415(2)
_cell_length_c                   12.252(3)
_cell_angle_alpha                104.173(7)
_cell_angle_beta                 102.316(7)
_cell_angle_gamma                98.648(7)
_cell_volume                     1151.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1499
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      23.27

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6819
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11906
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_sigmaI/netI    0.0985
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.43
_reflns_number_total             4179
_reflns_number_gt                2507
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0314P)²+0.6204P] 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         4179
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.1278(3) 0.7219(3) 0.2252(2) 0.0245(7) Uani 1 1 d . . .
C2 C 0.2002(3) 0.7855(3) 0.1651(2) 0.0230(7) Uani 1 1 d . . .
C3 C 0.1068(3) 0.7815(3) 0.0522(2) 0.0232(7) Uani 1 1 d . . .
C4 C -0.0327(3) 0.7203(3) 0.0283(2) 0.0241(7) Uani 1 1 d . . .
C5 C -0.1239(3) 0.7293(3) -0.0749(2) 0.0238(7) Uani 1 1 d . . .
C6 C -0.0437(3) 0.7964(3) -0.1326(2) 0.0251(7) Uani 1 1 d . . .
C7 C 0.1745(3) 0.6885(3) 0.3357(3) 0.0263(8) Uani 1 1 d . . .
C8 C 0.3125(3) 0.6631(3) 0.3689(3) 0.0316(8) Uani 1 1 d . . .
H8 H 0.3761 0.6675 0.3204 0.038 Uiso 1 1 calc R . .
C9 C 0.3555(4) 0.6318(3) 0.4727(3) 0.0386(9) Uani 1 1 d . . .
H9 H 0.4493 0.6156 0.4956 0.046 Uiso 1 1 calc R . .
C10 C 0.2631(4) 0.6238(3) 0.5434(3) 0.0421(10) Uani 1 1 d . . .
H10 H 0.2930 0.6012 0.6140 0.051 Uiso 1 1 calc R . .
C11 C 0.1286(4) 0.6485(3) 0.5115(3) 0.0425(10) Uani 1 1 d . . .
H11 H 0.0657 0.6438 0.5605 0.051 Uiso 1 1 calc R . .
C12 C 0.0839(4) 0.6801(3) 0.4082(3) 0.0363(9) Uani 1 1 d . . .
H12 H -0.0100 0.6964 0.3866 0.044 Uiso 1 1 calc R . .
C13 C 0.3525(3) 0.8570(3) 0.2032(3) 0.0234(7) Uani 1 1 d . . .
C14 C 0.4415(3) 0.8334(3) 0.1294(3) 0.0300(8) Uani 1 1 d . . .
H14 H 0.4038 0.7721 0.0534 0.036 Uiso 1 1 calc R . .
C15 C 0.5844(3) 0.8982(3) 0.1654(3) 0.0350(8) Uani 1 1 d . . .
H15 H 0.6448 0.8808 0.1145 0.042 Uiso 1 1 calc R . .
C16 C 0.6399(4) 0.9884(3) 0.2753(3) 0.0374(9) Uani 1 1 d . . .
H16 H 0.7387 1.0321 0.3003 0.045 Uiso 1 1 calc R . .
C17 C 0.5519(3) 1.0149(3) 0.3488(3) 0.0333(8) Uani 1 1 d . . .
H17 H 0.5898 1.0783 0.4238 0.040 Uiso 1 1 calc R . .
C18 C 0.4096(3) 0.9499(3) 0.3139(3) 0.0294(8) Uani 1 1 d . . .
H18 H 0.3497 0.9682 0.3651 0.035 Uiso 1 1 calc R . .
C19 C -0.2831(3) 0.6816(3) -0.1096(2) 0.0223(7) Uani 1 1 d . . .
C20 C -0.3708(3) 0.7668(3) -0.1405(2) 0.0289(8) Uani 1 1 d . . .
H20 H -0.3290 0.8538 -0.1439 0.035 Uiso 1 1 calc R . .
C21 C -0.5184(3) 0.7267(3) -0.1666(3) 0.0342(8) Uani 1 1 d . . .
H21 H -0.5775 0.7866 -0.1861 0.041 Uiso 1 1 calc R . .
C22 C -0.5804(3) 0.5987(3) -0.1642(3) 0.0327(8) Uani 1 1 d . . .
H22 H -0.6819 0.5704 -0.1827 0.039 Uiso 1 1 calc R . .
C23 C -0.4939(3) 0.5131(3) -0.1348(2) 0.0316(8) Uani 1 1 d . . .
H23 H -0.5359 0.4252 -0.1336 0.038 Uiso 1 1 calc R . .
C24 C -0.3462(3) 0.5544(3) -0.1069(2) 0.0268(7) Uani 1 1 d . . .
H24 H -0.2873 0.4949 -0.0858 0.032 Uiso 1 1 calc R . .
C25 C -0.0876(3) 0.8202(3) -0.2469(3) 0.0259(8) Uani 1 1 d . . .
C26 C -0.0308(3) 0.9411(3) -0.2664(3) 0.0276(8) Uani 1 1 d . . .
H26 H 0.0350 1.0111 -0.2042 0.033 Uiso 1 1 calc R . .
C27 C -0.0696(3) 0.9599(3) -0.3759(3) 0.0329(8) Uani 1 1 d . . .
H27 H -0.0294 1.0424 -0.3883 0.039 Uiso 1 1 calc R . .
C28 C -0.1657(4) 0.8606(3) -0.4670(3) 0.0351(9) Uani 1 1 d . . .
H28 H -0.1935 0.8748 -0.5416 0.042 Uiso 1 1 calc R . .
C29 C -0.2211(4) 0.7402(3) -0.4487(3) 0.0367(9) Uani 1 1 d . . .
H29 H -0.2867 0.6707 -0.5115 0.044 Uiso 1 1 calc R . .
C30 C -0.1827(3) 0.7193(3) -0.3404(3) 0.0321(8) Uani 1 1 d . . .
H30 H -0.2213 0.6354 -0.3295 0.039 Uiso 1 1 calc R . .
O1 O -0.0920(2) 0.5142(2) 0.11608(18) 0.0351(6) Uani 1 1 d . . .
O2 O -0.1499(2) 0.7309(2) 0.20451(18) 0.0350(6) Uani 1 1 d . . .
S1 S -0.05855(9) 0.65953(8) 0.14601(7) 0.0259(2) Uani 1 1 d . . .
S2 S 0.13680(9) 0.85069(8) -0.05545(7) 0.0283(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.342(4) . ?
C1 C7 1.475(4) . ?
C1 S1 1.802(3) . ?
C2 C3 1.471(4) . ?
C2 C13 1.476(4) . ?
C3 C4 1.350(4) . ?
C3 S2 1.707(3) . ?
C4 C5 1.415(4) . ?
C4 S1 1.760(3) . ?
C5 C6 1.383(4) . ?
C5 C19 1.490(4) . ?
C6 C25 1.467(4) . ?
C6 S2 1.743(3) . ?
C7 C12 1.388(4) . ?
C7 C8 1.404(4) . ?
C8 C9 1.384(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.386(4) . ?
C13 C18 1.400(4) . ?
C14 C15 1.378(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.384(4) . ?
C19 C24 1.386(4) . ?
C20 C21 1.380(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.393(4) . ?
C25 C26 1.395(4) . ?
C26 C27 1.384(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
O1 S1 1.435(2) . ?
O2 S1 1.439(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
C2 C1 C7 132.2(3) . . ?
C2 C1 S1 110.5(2) . . ?
C7 C1 S1 117.2(2) . . ?
C1 C2 C3 111.5(3) . . ?
C1 C2 C13 127.0(3) . . ?
C3 C2 C13 121.4(3) . . ?
C4 C3 C2 116.9(3) . . ?
C4 C3 S2 110.7(2) . . ?
C2 C3 S2 132.2(2) . . ?
C3 C4 C5 116.1(3) . . ?
C3 C4 S1 108.5(2) . . ?
C5 C4 S1 135.1(2) . . ?
C6 C5 C4 109.6(3) . . ?
C6 C5 C19 126.1(3) . . ?
C4 C5 C19 124.1(3) . . ?
C5 C6 C25 129.7(3) . . ?
C5 C6 S2 111.8(2) . . ?
C25 C6 S2 118.4(2) . . ?
C12 C7 C8 118.6(3) . . ?
C12 C7 C1 121.3(3) . . ?
C8 C7 C1 120.1(3) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.9(3) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C14 C13 C18 118.8(3) . . ?
C14 C13 C2 120.4(3) . . ?
C18 C13 C2 120.8(3) . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C24 118.8(3) . . ?
C20 C19 C5 120.1(3) . . ?
C24 C19 C5 121.1(3) . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C30 C25 C26 118.3(3) . . ?
C30 C25 C6 120.4(3) . . ?
C26 C25 C6 121.2(3) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.1(3) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C25 120.5(3) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
O1 S1 O2 117.42(13) . . ?
O1 S1 C4 112.85(13) . . ?
O2 S1 C4 110.63(14) . . ?
O1 S1 C1 109.39(14) . . ?
O2 S1 C1 111.25(13) . . ?
C4 S1 C1 92.57(14) . . ?
C3 S2 C6 91.72(14) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.43
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.059
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1504314'
_audit_update_record             
;
2016-09-14 deposited with the CCDC.
2017-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H16 F4 O2 S2'
_chemical_formula_sum            'C30 H16 F4 O2 S2'
_chemical_formula_weight         548.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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  '
_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                   17.1486(8)
_cell_length_b                   10.1102(8)
_cell_length_c                   14.1478(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.148(3)
_cell_angle_gamma                90.00
_cell_volume                     2398.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3423
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      25.33

_exptl_crystal_description       column
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7003
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11893
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         25.38
_reflns_number_total             2174
_reflns_number_gt                1690
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0984P)²+4.8159P] 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         2174
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1801
_refine_ls_wR_factor_gt          0.1661
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3050(2) 0.1915(3) 0.8688(3) 0.0235(8) Uani 1 1 d . . .
C2 C 0.3167(2) 0.3065(4) 0.9207(2) 0.0221(8) Uani 1 1 d . . .
C3 C 0.2722(2) 0.3052(3) 0.9971(3) 0.0222(8) Uani 1 1 d . . .
O1 O 0.1690(3) 0.0750(5) 0.8386(4) 0.0297(12) Uani 0.50 1 d P . .
O2 O 0.2782(3) -0.0389(5) 0.9457(4) 0.0286(12) Uani 0.50 1 d P . .
S1 S 0.23774(6) 0.08610(9) 0.91159(6) 0.0256(3) Uani 1 1 d . . .
C4 C 0.3958(3) 0.0758(6) 0.6267(4) 0.0551(14) Uani 1 1 d . . .
C5 C 0.3661(3) 0.2004(5) 0.6294(3) 0.0402(11) Uani 1 1 d . . .
H5A H 0.3667 0.2608 0.5781 0.048 Uiso 1 1 calc R . .
C6 C 0.3351(2) 0.2375(4) 0.7081(3) 0.0279(9) Uani 1 1 d . . .
H6A H 0.3134 0.3236 0.7103 0.034 Uiso 1 1 calc R . .
C7 C 0.3354(2) 0.1504(4) 0.7837(3) 0.0256(8) Uani 1 1 d . . .
C8 C 0.3652(3) 0.0234(5) 0.7773(4) 0.0514(13) Uani 1 1 d . . .
H8A H 0.3645 -0.0384 0.8277 0.062 Uiso 1 1 calc R . .
C9 C 0.3958(4) -0.0134(6) 0.6982(4) 0.0707(18) Uani 1 1 d . . .
H9A H 0.4165 -0.0999 0.6940 0.085 Uiso 1 1 calc R . .
F1 F 0.4282(2) 0.0417(4) 0.5507(3) 0.0949(13) Uani 1 1 d . . .
C10 C 0.4627(3) 0.6244(5) 0.8739(3) 0.0443(12) Uani 1 1 d . . .
C11 C 0.3875(3) 0.6512(4) 0.8888(3) 0.0410(11) Uani 1 1 d . . .
H11A H 0.3686 0.7396 0.8885 0.049 Uiso 1 1 calc R . .
C12 C 0.3405(2) 0.5459(4) 0.9043(3) 0.0305(9) Uani 1 1 d . . .
H12A H 0.2886 0.5619 0.9156 0.037 Uiso 1 1 calc R . .
C13 C 0.3681(2) 0.4168(3) 0.9037(2) 0.0216(8) Uani 1 1 d . . .
C14 C 0.4447(2) 0.3935(4) 0.8880(3) 0.0308(9) Uani 1 1 d . . .
H14A H 0.4644 0.3056 0.8885 0.037 Uiso 1 1 calc R . .
C15 C 0.4920(3) 0.4993(5) 0.8719(3) 0.0394(11) Uani 1 1 d . . .
H15A H 0.5437 0.4847 0.8597 0.047 Uiso 1 1 calc R . .
F2 F 0.5092(2) 0.7283(3) 0.8599(2) 0.0781(11) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.367(5) . ?
C1 C7 1.468(5) . ?
C1 S1 1.768(4) . ?
C2 C3 1.448(5) . ?
C2 C13 1.473(5) . ?
C3 C3 1.364(7) 7_557 ?
C3 S1 1.731(4) 7_557 ?
O1 S1 1.399(5) . ?
O2 S1 1.473(5) . ?
S1 C3 1.731(4) 7_557 ?
C4 C9 1.355(8) . ?
C4 F1 1.356(5) . ?
C4 C5 1.362(7) . ?
C5 C6 1.383(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.385(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.392(6) . ?
C8 C9 1.384(7) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 F2 1.359(5) . ?
C10 C15 1.364(7) . ?
C10 C11 1.376(7) . ?
C11 C12 1.381(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.389(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.397(5) . ?
C14 C15 1.390(6) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C7 130.1(3) . . ?
C2 C1 S1 111.2(3) . . ?
C7 C1 S1 118.7(3) . . ?
C1 C2 C3 110.6(3) . . ?
C1 C2 C13 125.5(3) . . ?
C3 C2 C13 123.8(3) . . ?
C3 C3 C2 116.1(4) 7_557 . ?
C3 C3 S1 109.3(3) 7_557 7_557 ?
C2 C3 S1 134.5(3) . 7_557 ?
O1 S1 O2 116.0(3) . . ?
O1 S1 C3 113.7(2) . 7_557 ?
O2 S1 C3 114.4(2) . 7_557 ?
O1 S1 C1 107.7(2) . . ?
O2 S1 C1 109.5(2) . . ?
C3 S1 C1 92.68(17) 7_557 . ?
C9 C4 F1 119.2(5) . . ?
C9 C4 C5 122.4(4) . . ?
F1 C4 C5 118.4(5) . . ?
C4 C5 C6 118.8(4) . . ?
C4 C5 H5A 120.6 . . ?
C6 C5 H5A 120.6 . . ?
C5 C6 C7 120.7(4) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C6 C7 C8 118.5(4) . . ?
C6 C7 C1 120.6(3) . . ?
C8 C7 C1 120.8(4) . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C4 C9 C8 119.0(5) . . ?
C4 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
F2 C10 C15 118.9(4) . . ?
F2 C10 C11 117.9(5) . . ?
C15 C10 C11 123.2(4) . . ?
C10 C11 C12 118.0(4) . . ?
C10 C11 H11A 121.0 . . ?
C12 C11 H11A 121.0 . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 C2 119.6(3) . . ?
C14 C13 C2 120.9(3) . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C10 C15 C14 118.7(4) . . ?
C10 C15 H15A 120.7 . . ?
C14 C15 H15A 120.7 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.38
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.062
