# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_liangym0106
_database_code_depnum_ccdc_archive 'CCDC 1043485'
_audit_update_record             
;
2015-01-14 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;
_audit_creation_date             2015-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C23 H17 F3 O S'
_chemical_formula_sum            'C23 H17 F3 O S'
_chemical_formula_weight         398.43
_chemical_melting_point          ?
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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.4049(15)
_cell_length_b                   10.3048(12)
_cell_length_c                   10.563(2)
_cell_angle_alpha                79.807(13)
_cell_angle_beta                 74.337(16)
_cell_angle_gamma                82.314(11)
_cell_volume                     966.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1465
_cell_measurement_temperature    294.58(10)
_cell_measurement_theta_max      24.5140
_cell_measurement_theta_min      3.9010
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6518
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.39
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.58(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -9.00   25.00   2.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000  150.0000 17

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   54.00   2.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -99.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega  -36.00   34.00   2.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -57.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
  4 omega  -13.00   23.00   2.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000  -90.0000 18

#__ type_ start__ end____ width___ exp.time_
  5 omega  -52.00   34.00   2.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -38.0000  120.0000 43

#__ type_ start__ end____ width___ exp.time_
  6 omega  -46.00   36.00   2.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -57.0000 -120.0000 41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0654946000
_diffrn_orient_matrix_UB_12      -0.0358743000
_diffrn_orient_matrix_UB_13      -0.0323710000
_diffrn_orient_matrix_UB_21      0.0304491000
_diffrn_orient_matrix_UB_22      -0.0010107000
_diffrn_orient_matrix_UB_23      0.0547498000
_diffrn_orient_matrix_UB_31      -0.0311333000
_diffrn_orient_matrix_UB_32      -0.0603622000
_diffrn_orient_matrix_UB_33      0.0304307000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2393
_reflns_number_total             3781
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0604P)²+0.1261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1488
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.32513(9) 0.86866(7) 0.39583(7) 0.0624(3) Uani 1 d . . .
F1 F 0.2481(2) 0.7692(2) 0.64738(18) 0.0976(7) Uani 1 d . . .
F2 F 0.2885(3) 0.97251(19) 0.6033(2) 0.1223(9) Uani 1 d . . .
F3 F 0.4654(2) 0.8218(2) 0.5826(2) 0.1181(8) Uani 1 d . . .
O1 O 0.47216(18) 0.51022(15) 0.30532(18) 0.0543(5) Uani 1 d . . .
C1 C 0.1782(3) 0.2885(3) 0.4166(3) 0.0693(8) Uani 1 d . . .
H1 H 0.1679 0.2779 0.5078 0.083 Uiso 1 calc . . R
C2 C 0.1092(4) 0.2076(3) 0.3638(5) 0.0915(12) Uani 1 d . . .
H2 H 0.0518 0.1434 0.4199 0.110 Uiso 1 calc . . R
C3 C 0.1253(4) 0.2221(4) 0.2303(5) 0.0909(12) Uani 1 d . . .
H3 H 0.0771 0.1691 0.1956 0.109 Uiso 1 calc . . R
C4 C 0.2113(4) 0.3133(4) 0.1478(4) 0.0821(10) Uani 1 d . . .
H4 H 0.2249 0.3204 0.0564 0.099 Uiso 1 calc . . R
C5 C 0.2790(3) 0.3958(3) 0.1985(3) 0.0630(8) Uani 1 d . . .
H5 H 0.3365 0.4593 0.1411 0.076 Uiso 1 calc . . R
C6 C 0.2620(3) 0.3848(2) 0.3331(3) 0.0475(6) Uani 1 d . . .
C7 C 0.3279(3) 0.4765(2) 0.3923(3) 0.0511(6) Uani 1 d . . .
H7 H 0.3420 0.4320 0.4786 0.061 Uiso 1 calc . . R
C8 C 0.2386(3) 0.6103(2) 0.4107(3) 0.0561(7) Uani 1 d . . .
H8A H 0.1735 0.6332 0.3512 0.067 Uiso 1 calc . . R
H8B H 0.1804 0.6110 0.5017 0.067 Uiso 1 calc . . R
C9 C 0.3600(3) 0.7014(2) 0.3753(2) 0.0499(6) Uani 1 d . . .
C10 C 0.4874(3) 0.6398(2) 0.3133(2) 0.0445(6) Uani 1 d . . .
C11 C 0.6389(3) 0.6764(2) 0.2535(2) 0.0428(6) Uani 1 d . . .
C12 C 0.6743(3) 0.8073(2) 0.2168(3) 0.0535(7) Uani 1 d . . .
H12 H 0.5991 0.8759 0.2278 0.064 Uiso 1 calc . . R
C13 C 0.8190(3) 0.8359(2) 0.1646(3) 0.0519(7) Uani 1 d . . .
H13 H 0.8394 0.9241 0.1411 0.062 Uiso 1 calc . . R
C14 C 0.9357(3) 0.7377(2) 0.1459(2) 0.0441(6) Uani 1 d . . .
C15 C 0.9000(3) 0.6072(2) 0.1821(2) 0.0511(6) Uani 1 d . . .
H15 H 0.9754 0.5388 0.1705 0.061 Uiso 1 calc . . R
C16 C 0.7555(3) 0.5773(2) 0.2348(2) 0.0492(6) Uani 1 d . . .
H16 H 0.7354 0.4891 0.2585 0.059 Uiso 1 calc . . R
C17 C 1.0910(3) 0.7691(2) 0.0872(2) 0.0474(6) Uani 1 d . . .
C18 C 1.1460(3) 0.8707(3) 0.1249(3) 0.0571(7) Uani 1 d . . .
H18 H 1.0839 0.9202 0.1871 0.069 Uiso 1 calc . . R
C19 C 1.2914(4) 0.8996(3) 0.0716(3) 0.0721(9) Uani 1 d . . .
H19 H 1.3266 0.9677 0.0983 0.087 Uiso 1 calc . . R
C20 C 1.3840(4) 0.8274(3) -0.0211(3) 0.0740(9) Uani 1 d . . .
H20 H 1.4819 0.8466 -0.0573 0.089 Uiso 1 calc . . R
C21 C 1.3312(3) 0.7271(3) -0.0599(3) 0.0744(9) Uani 1 d . . .
H21 H 1.3935 0.6781 -0.1225 0.089 Uiso 1 calc . . R
C22 C 1.1852(3) 0.6987(3) -0.0062(3) 0.0638(8) Uani 1 d . . .
H22 H 1.1504 0.6309 -0.0337 0.077 Uiso 1 calc . . R
C23 C 0.3330(4) 0.8573(3) 0.5639(3) 0.0679(8) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C9 1.752(2) . ?
S1 C23 1.779(3) . ?
F1 C23 1.330(3) . ?
F2 C23 1.306(3) . ?
F3 C23 1.307(3) . ?
O1 C7 1.465(3) . ?
O1 C10 1.381(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.391(4) . ?
C1 C6 1.381(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.360(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.352(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(4) . ?
C6 C7 1.498(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.530(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.503(3) . ?
C9 C10 1.337(3) . ?
C10 C11 1.465(3) . ?
C11 C12 1.395(3) . ?
C11 C16 1.393(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(3) . ?
C14 C15 1.391(3) . ?
C14 C17 1.480(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(3) . ?
C17 C22 1.376(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.371(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(4) . ?
C22 H22 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 S1 C23 100.45(13) . . ?
C10 O1 C7 107.65(17) . . ?
C2 C1 H1 120.1 . . ?
C6 C1 H1 120.1 . . ?
C6 C1 C2 119.7(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C7 119.0(2) . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 C7 122.0(2) . . ?
O1 C7 C6 110.1(2) . . ?
O1 C7 H7 108.8 . . ?
O1 C7 C8 104.50(18) . . ?
C6 C7 H7 108.8 . . ?
C6 C7 C8 115.5(2) . . ?
C8 C7 H7 108.8 . . ?
C7 C8 H8A 111.5 . . ?
C7 C8 H8B 111.5 . . ?
H8A C8 H8B 109.3 . . ?
C9 C8 C7 101.4(2) . . ?
C9 C8 H8A 111.5 . . ?
C9 C8 H8B 111.5 . . ?
C8 C9 S1 122.33(19) . . ?
C10 C9 S1 127.4(2) . . ?
C10 C9 C8 109.8(2) . . ?
O1 C10 C11 112.7(2) . . ?
C9 C10 O1 112.0(2) . . ?
C9 C10 C11 135.3(2) . . ?
C12 C11 C10 123.2(2) . . ?
C16 C11 C10 119.4(2) . . ?
C16 C11 C12 117.4(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 118.9 . . ?
C12 C13 C14 122.2(2) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C15 117.0(2) . . ?
C13 C14 C17 121.9(2) . . ?
C15 C14 C17 121.1(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 H16 119.3 . . ?
C15 C16 C11 121.4(2) . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C14 120.8(2) . . ?
C22 C17 C14 121.1(2) . . ?
C22 C17 C18 118.0(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 121.1(3) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
F1 C23 S1 113.6(2) . . ?
F2 C23 S1 109.1(2) . . ?
F2 C23 F1 107.5(3) . . ?
F3 C23 S1 114.0(2) . . ?
F3 C23 F1 104.5(3) . . ?
F3 C23 F2 107.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C9 C10 O1 -174.62(18) . . . . ?
S1 C9 C10 C11 6.3(5) . . . . ?
O1 C7 C8 C9 -20.6(3) . . . . ?
O1 C10 C11 C12 162.1(2) . . . . ?
O1 C10 C11 C16 -19.7(3) . . . . ?
C1 C2 C3 C4 1.5(5) . . . . ?
C1 C6 C7 O1 145.6(2) . . . . ?
C1 C6 C7 C8 -96.4(3) . . . . ?
C2 C1 C6 C5 -1.9(4) . . . . ?
C2 C1 C6 C7 176.3(3) . . . . ?
C2 C3 C4 C5 -2.4(5) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C4 C5 C6 C1 1.0(4) . . . . ?
C4 C5 C6 C7 -177.1(3) . . . . ?
C5 C6 C7 O1 -36.3(3) . . . . ?
C5 C6 C7 C8 81.8(3) . . . . ?
C6 C1 C2 C3 0.7(5) . . . . ?
C6 C7 C8 C9 -141.8(2) . . . . ?
C7 O1 C10 C9 -11.5(3) . . . . ?
C7 O1 C10 C11 167.76(19) . . . . ?
C7 C8 C9 S1 -172.79(18) . . . . ?
C7 C8 C9 C10 14.8(3) . . . . ?
C8 C9 C10 O1 -2.7(3) . . . . ?
C8 C9 C10 C11 178.2(3) . . . . ?
C9 S1 C23 F1 -51.2(3) . . . . ?
C9 S1 C23 F2 -171.1(2) . . . . ?
C9 S1 C23 F3 68.3(3) . . . . ?
C9 C10 C11 C12 -18.8(4) . . . . ?
C9 C10 C11 C16 159.4(3) . . . . ?
C10 O1 C7 C6 145.0(2) . . . . ?
C10 O1 C7 C8 20.3(3) . . . . ?
C10 C11 C12 C13 178.1(2) . . . . ?
C10 C11 C16 C15 -178.4(2) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C11 C16 C15 -0.1(4) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C12 C13 C14 C17 178.8(2) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C13 C14 C17 C18 42.9(4) . . . . ?
C13 C14 C17 C22 -137.1(3) . . . . ?
C14 C15 C16 C11 0.3(4) . . . . ?
C14 C17 C18 C19 179.3(2) . . . . ?
C14 C17 C22 C21 -179.2(3) . . . . ?
C15 C14 C17 C18 -138.5(3) . . . . ?
C15 C14 C17 C22 41.4(4) . . . . ?
C16 C11 C12 C13 -0.1(4) . . . . ?
C17 C14 C15 C16 -179.0(2) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C18 C17 C22 C21 0.7(4) . . . . ?
C18 C19 C20 C21 0.0(5) . . . . ?
C19 C20 C21 C22 0.1(5) . . . . ?
C20 C21 C22 C17 -0.5(5) . . . . ?
C22 C17 C18 C19 -0.7(4) . . . . ?
C23 S1 C9 C8 87.0(2) . . . . ?
C23 S1 C9 C10 -102.0(3) . . . . ?

_olex2_date_sample_data_collection 2015-01-07
_olex2_submission_special_instructions 'No special instructions were received'
