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

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

data_20150709_0m
_database_code_depnum_ccdc_archive 'CCDC 1453030'
_audit_update_record             
;
2016-02-12 deposited with the CCDC.
2016-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        4H4TIDIDF
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H32 F N S2'
_chemical_formula_weight         453.66

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'
N N 0.0061 0.0033 '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

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

_cell_length_a                   5.5352(1)
_cell_length_b                   13.7138(2)
_cell_length_c                   17.7912(3)
_cell_angle_alpha                68.191(1)
_cell_angle_beta                 82.836(1)
_cell_angle_gamma                80.889(1)
_cell_volume                     1234.83(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(1)
_cell_measurement_reflns_used    5202
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      22.86

_exptl_crystal_description       Block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             484
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9152
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6148
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.24
_diffrn_reflns_theta_max         28.35
_reflns_number_total             6148
_reflns_number_gt                3382
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1547P)²+0.2534P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6148
_refine_ls_number_parameters     280
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2884
_refine_ls_wR_factor_gt          0.2440
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.114
_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 0.73072(17) 0.14789(7) 0.26257(5) 0.0739(3) Uani 1 1 d . . .
S2 S 1.29666(18) -0.01261(7) 0.43251(6) 0.0800(4) Uani 1 1 d . . .
F1 F 0.6678(4) 0.50551(16) 0.19236(12) 0.0834(6) Uani 1 1 d . . .
N1 N 0.0869(5) 0.36318(19) 0.03762(15) 0.0602(7) Uani 1 1 d . . .
C1 C 0.9735(6) 0.1206(3) 0.32230(19) 0.0637(8) Uani 1 1 d . . .
C2 C 1.0515(6) 0.2112(3) 0.3166(2) 0.0733(9) Uani 1 1 d . . .
H2A H 1.1817 0.2128 0.3443 0.088 Uiso 1 1 calc R . .
C3 C 0.9205(6) 0.3033(3) 0.2655(2) 0.0732(9) Uani 1 1 d . . .
H3A H 0.9548 0.3712 0.2565 0.088 Uiso 1 1 calc R . .
C4 C 0.7371(6) 0.2834(3) 0.23031(17) 0.0600(8) Uani 1 1 d . . .
C5 C 1.0617(6) 0.0115(3) 0.37073(19) 0.0653(8) Uani 1 1 d . . .
C6 C 0.9877(7) -0.0803(3) 0.3776(2) 0.0810(10) Uani 1 1 d . . .
H6A H 0.8611 -0.0841 0.3494 0.097 Uiso 1 1 calc R . .
C7 C 1.1202(7) -0.1712(3) 0.4319(2) 0.0830(11) Uani 1 1 d . . .
H7A H 1.0894 -0.2400 0.4428 0.100 Uiso 1 1 calc R . .
C8 C 1.2962(6) -0.1470(3) 0.4663(2) 0.0689(9) Uani 1 1 d . . .
C9 C 1.4700(7) -0.2181(3) 0.5288(2) 0.0791(10) Uani 1 1 d . . .
H9A H 1.6294 -0.1926 0.5143 0.095 Uiso 1 1 calc R . .
H9B H 1.4110 -0.2126 0.5809 0.095 Uiso 1 1 calc R . .
C10 C 1.5013(8) -0.3331(3) 0.5381(3) 0.0988(13) Uani 1 1 d . . .
H10A H 1.5571 -0.3392 0.4859 0.119 Uiso 1 1 calc R . .
H10B H 1.3436 -0.3599 0.5546 0.119 Uiso 1 1 calc R . .
C11 C 1.6850(9) -0.4006(3) 0.6005(3) 0.1028(14) Uani 1 1 d . . .
H11A H 1.8411 -0.3725 0.5833 0.123 Uiso 1 1 calc R . .
H11B H 1.6287 -0.3924 0.6519 0.123 Uiso 1 1 calc R . .
C12 C 1.7268(14) -0.5126(5) 0.6143(5) 0.169(3) Uani 1 1 d D . .
H12A H 1.7841 -0.5223 0.5634 0.203 Uiso 1 1 calc R . .
H12B H 1.5731 -0.5425 0.6330 0.203 Uiso 1 1 calc R . .
C13 C 1.9218(17) -0.5735(6) 0.6790(5) 0.210(4) Uani 1 1 d DU . .
H13A H 2.0780 -0.5475 0.6564 0.252 Uiso 1 1 calc R . .
H13B H 1.8735 -0.5538 0.7263 0.252 Uiso 1 1 calc R . .
C14 C 1.961(3) -0.6858(8) 0.7063(9) 0.398(11) Uani 1 1 d DU . .
H14A H 2.0807 -0.7119 0.7461 0.598 Uiso 1 1 calc R . .
H14B H 2.0196 -0.7075 0.6611 0.598 Uiso 1 1 calc R . .
H14C H 1.8097 -0.7138 0.7300 0.598 Uiso 1 1 calc R . .
C15 C 0.5299(6) 0.4652(3) 0.15500(19) 0.0622(8) Uani 1 1 d . . .
C16 C 0.3680(6) 0.5361(2) 0.10311(18) 0.0621(8) Uani 1 1 d . . .
H16A H 0.3545 0.6079 0.0941 0.075 Uiso 1 1 calc R . .
C17 C 0.2225(6) 0.4977(2) 0.06366(17) 0.0563(7) Uani 1 1 d . . .
C18 C -0.0393(6) 0.4594(2) -0.00766(17) 0.0565(7) Uani 1 1 d . . .
C19 C 0.2495(6) 0.3860(2) 0.08072(17) 0.0573(7) Uani 1 1 d . . .
C20 C 0.4173(6) 0.3173(2) 0.13398(17) 0.0590(8) Uani 1 1 d . . .
H20A H 0.4331 0.2452 0.1436 0.071 Uiso 1 1 calc R . .
C21 C 0.5614(6) 0.3551(2) 0.17292(17) 0.0593(8) Uani 1 1 d . . .
C22 C 0.0547(6) 0.2618(3) 0.0379(2) 0.0681(9) Uani 1 1 d . . .
H22A H -0.1163 0.2604 0.0318 0.082 Uiso 1 1 calc R . .
H22B H 0.0980 0.2080 0.0896 0.082 Uiso 1 1 calc R . .
C23 C 0.2157(10) 0.2369(4) -0.0314(3) 0.1154(16) Uani 1 1 d . . .
H23A H 0.1906 0.2978 -0.0810 0.138 Uiso 1 1 calc R . .
H23B H 0.3859 0.2296 -0.0201 0.138 Uiso 1 1 calc R . .
C24 C 0.1793(12) 0.1448(5) -0.0470(4) 0.144(2) Uani 1 1 d D . .
H24A H 0.0174 0.1533 -0.0658 0.173 Uiso 1 1 calc R . .
H24B H 0.1941 0.0824 0.0021 0.173 Uiso 1 1 calc R . .
C25 C 0.3892(16) 0.1328(7) -0.1162(5) 0.200(4) Uani 1 1 d DU . .
H25A H 0.3770 0.1974 -0.1636 0.240 Uiso 1 1 calc R . .
H25B H 0.5494 0.1235 -0.0960 0.240 Uiso 1 1 calc R . .
C26 C 0.3677(19) 0.0425(8) -0.1400(6) 0.229(4) Uani 1 1 d DU . .
H26A H 0.3773 -0.0230 -0.0933 0.275 Uiso 1 1 calc R . .
H26B H 0.2131 0.0523 -0.1638 0.275 Uiso 1 1 calc R . .
C27 C 0.5750(16) 0.0403(8) -0.1999(5) 0.215(4) Uani 1 1 d . . .
H27A H 0.5678 -0.0156 -0.2194 0.322 Uiso 1 1 calc R . .
H27B H 0.7263 0.0285 -0.1749 0.322 Uiso 1 1 calc R . .
H27C H 0.5662 0.1068 -0.2445 0.322 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 C1 1.725(3) . ?
S1 C4 1.734(3) . ?
S2 C8 1.714(4) . ?
S2 C5 1.720(3) . ?
F1 C15 1.365(4) . ?
N1 C19 1.391(4) . ?
N1 C18 1.392(4) . ?
N1 C22 1.427(4) . ?
C1 C2 1.345(5) . ?
C1 C5 1.461(5) . ?
C2 C3 1.403(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.368(5) . ?
C3 H3A 0.9300 . ?
C4 C21 1.468(4) . ?
C5 C6 1.343(5) . ?
C6 C7 1.420(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.354(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.510(4) . ?
C9 C10 1.507(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.532(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.447(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.581(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.421(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.365(4) . ?
C15 C21 1.409(4) . ?
C16 C17 1.403(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.412(4) 2_565 ?
C17 C19 1.433(4) . ?
C18 C18 1.382(6) 2_565 ?
C18 C17 1.412(4) 2_565 ?
C19 C20 1.388(4) . ?
C20 C21 1.386(5) . ?
C20 H20A 0.9300 . ?
C22 C23 1.541(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.438(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.620(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.476(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.470(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C4 92.75(16) . . ?
C8 S2 C5 93.04(17) . . ?
C19 N1 C18 106.7(3) . . ?
C19 N1 C22 127.5(3) . . ?
C18 N1 C22 125.8(3) . . ?
C2 C1 C5 129.5(3) . . ?
C2 C1 S1 109.9(2) . . ?
C5 C1 S1 120.6(3) . . ?
C1 C2 C3 114.6(3) . . ?
C1 C2 H2A 122.7 . . ?
C3 C2 H2A 122.7 . . ?
C4 C3 C2 113.3(3) . . ?
C4 C3 H3A 123.4 . . ?
C2 C3 H3A 123.4 . . ?
C3 C4 C21 131.2(3) . . ?
C3 C4 S1 109.4(2) . . ?
C21 C4 S1 119.4(3) . . ?
C6 C5 C1 130.8(3) . . ?
C6 C5 S2 109.9(3) . . ?
C1 C5 S2 119.4(3) . . ?
C5 C6 C7 114.0(3) . . ?
C5 C6 H6A 123.0 . . ?
C7 C6 H6A 123.0 . . ?
C8 C7 C6 112.9(3) . . ?
C8 C7 H7A 123.6 . . ?
C6 C7 H7A 123.6 . . ?
C7 C8 C9 130.2(3) . . ?
C7 C8 S2 110.2(2) . . ?
C9 C8 S2 119.5(3) . . ?
C10 C9 C8 114.7(4) . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 C11 112.3(4) . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 116.6(5) . . ?
C12 C11 H11A 108.1 . . ?
C10 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
C10 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C11 C12 C13 111.9(6) . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C12 118.6(9) . . ?
C14 C13 H13A 107.7 . . ?
C12 C13 H13A 107.7 . . ?
C14 C13 H13B 107.7 . . ?
C12 C13 H13B 107.7 . . ?
H13A C13 H13B 107.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 F1 116.6(3) . . ?
C16 C15 C21 124.9(3) . . ?
F1 C15 C21 118.6(3) . . ?
C15 C16 C17 118.3(3) . . ?
C15 C16 H16A 120.9 . . ?
C17 C16 H16A 120.9 . . ?
C16 C17 C18 136.9(3) . 2_565 ?
C16 C17 C19 118.3(3) . . ?
C18 C17 C19 104.9(3) 2_565 . ?
C18 C18 N1 109.6(3) 2_565 . ?
C18 C18 C17 109.1(3) 2_565 2_565 ?
N1 C18 C17 141.3(3) . 2_565 ?
C20 C19 N1 129.0(3) . . ?
C20 C19 C17 121.2(3) . . ?
N1 C19 C17 109.8(2) . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C15 116.8(3) . . ?
C20 C21 C4 121.3(3) . . ?
C15 C21 C4 121.9(3) . . ?
N1 C22 C23 111.0(3) . . ?
N1 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
N1 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 118.0(5) . . ?
C24 C23 H23A 107.8 . . ?
C22 C23 H23A 107.8 . . ?
C24 C23 H23B 107.8 . . ?
C22 C23 H23B 107.8 . . ?
H23A C23 H23B 107.1 . . ?
C23 C24 C25 106.8(6) . . ?
C23 C24 H24A 110.4 . . ?
C25 C24 H24A 110.4 . . ?
C23 C24 H24B 110.4 . . ?
C25 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
C26 C25 C24 112.4(7) . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C25 105.4(8) . . ?
C27 C26 H26A 110.7 . . ?
C25 C26 H26A 110.7 . . ?
C27 C26 H26B 110.7 . . ?
C25 C26 H26B 110.7 . . ?
H26A C26 H26B 108.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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
C4 S1 C1 C2 -0.1(3) . . . . ?
C4 S1 C1 C5 178.7(3) . . . . ?
C5 C1 C2 C3 -178.4(3) . . . . ?
S1 C1 C2 C3 0.3(4) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C2 C3 C4 C21 -179.0(3) . . . . ?
C2 C3 C4 S1 0.3(4) . . . . ?
C1 S1 C4 C3 -0.1(3) . . . . ?
C1 S1 C4 C21 179.2(2) . . . . ?
C2 C1 C5 C6 180.0(4) . . . . ?
S1 C1 C5 C6 1.5(5) . . . . ?
C2 C1 C5 S2 0.9(5) . . . . ?
S1 C1 C5 S2 -177.57(17) . . . . ?
C8 S2 C5 C6 0.8(3) . . . . ?
C8 S2 C5 C1 -180.0(3) . . . . ?
C1 C5 C6 C7 -179.7(3) . . . . ?
S2 C5 C6 C7 -0.6(4) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
C6 C7 C8 C9 177.4(4) . . . . ?
C6 C7 C8 S2 0.6(4) . . . . ?
C5 S2 C8 C7 -0.8(3) . . . . ?
C5 S2 C8 C9 -178.0(3) . . . . ?
C7 C8 C9 C10 18.5(6) . . . . ?
S2 C8 C9 C10 -164.9(3) . . . . ?
C8 C9 C10 C11 178.4(4) . . . . ?
C9 C10 C11 C12 179.6(5) . . . . ?
C10 C11 C12 C13 179.3(6) . . . . ?
C11 C12 C13 C14 172.6(11) . . . . ?
F1 C15 C16 C17 -179.9(3) . . . . ?
C21 C15 C16 C17 -0.6(5) . . . . ?
C15 C16 C17 C18 179.9(3) . . . 2_565 ?
C15 C16 C17 C19 0.8(4) . . . . ?
C19 N1 C18 C18 -0.9(4) . . . 2_565 ?
C22 N1 C18 C18 179.8(3) . . . 2_565 ?
C19 N1 C18 C17 179.7(4) . . . 2_565 ?
C22 N1 C18 C17 0.5(6) . . . 2_565 ?
C18 N1 C19 C20 -179.5(3) . . . . ?
C22 N1 C19 C20 -0.2(5) . . . . ?
C18 N1 C19 C17 1.1(3) . . . . ?
C22 N1 C19 C17 -179.7(3) . . . . ?
C16 C17 C19 C20 -0.9(4) . . . . ?
C18 C17 C19 C20 179.7(3) 2_565 . . . ?
C16 C17 C19 N1 178.6(3) . . . . ?
C18 C17 C19 N1 -0.8(3) 2_565 . . . ?
N1 C19 C20 C21 -178.6(3) . . . . ?
C17 C19 C20 C21 0.8(5) . . . . ?
C19 C20 C21 C15 -0.6(4) . . . . ?
C19 C20 C21 C4 179.1(3) . . . . ?
C16 C15 C21 C20 0.5(5) . . . . ?
F1 C15 C21 C20 179.8(3) . . . . ?
C16 C15 C21 C4 -179.2(3) . . . . ?
F1 C15 C21 C4 0.0(4) . . . . ?
C3 C4 C21 C20 168.7(3) . . . . ?
S1 C4 C21 C20 -10.5(4) . . . . ?
C3 C4 C21 C15 -11.6(5) . . . . ?
S1 C4 C21 C15 169.2(2) . . . . ?
C19 N1 C22 C23 -93.0(4) . . . . ?
C18 N1 C22 C23 86.2(4) . . . . ?
N1 C22 C23 C24 -171.2(5) . . . . ?
C22 C23 C24 C25 -174.6(5) . . . . ?
C23 C24 C25 C26 -178.1(7) . . . . ?
C24 C25 C26 C27 -177.8(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.061
