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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_sf20150807_sxx_0m
_database_code_depnum_ccdc_archive 'CCDC 1431804'
_audit_update_record             
;
2015-10-17 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;
_audit_creation_date             2015-08-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H25 F N2 O3 S'
_chemical_formula_sum            'C30 H25 F N2 O3 S'
_chemical_formula_weight         512.58
_chemical_absolute_configuration rmad
_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'
N N 0.0061 0.0033 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.552(3)
_cell_length_b                   17.133(8)
_cell_length_c                   13.413(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.446(7)
_cell_angle_gamma                90
_cell_volume                     1273.7(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2749
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.305
_cell_measurement_theta_min      2.377
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1021 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.8133.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7137
_diffrn_reflns_point_group_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.643
_diffrn_reflns_theta_min         1.930
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'bruker apexII'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_full    0.843
_reflns_Friedel_fraction_max     0.760
_reflns_number_gt                3535
_reflns_number_total             5119
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Flack x determined using 1248 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(7)
_refine_ls_extinction_coef       0.026(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5119
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0785
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1471P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2371
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N1(H1)
2.b Ternary CH refined with riding coordinates:
 C1(H1A), C2(H2)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C10(H10), C13(H13), C14(H14), C16(H16), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.8434(3) 0.38637(10) 0.28725(13) 0.0516(5) Uani 1 1 d . . . . .
F1 F 1.4168(16) 0.3261(4) -0.3640(5) 0.111(2) Uani 1 1 d . . . . .
O1 O 0.9524(8) 0.5285(3) -0.1588(3) 0.0523(12) Uani 1 1 d . . . . .
O2 O 0.5988(9) 0.3840(4) 0.2481(4) 0.0663(14) Uani 1 1 d . . . . .
O3 O 0.9125(13) 0.3374(4) 0.3699(4) 0.0746(18) Uani 1 1 d . . . . .
N1 N 1.0204(12) 0.3626(4) 0.1974(4) 0.0544(16) Uani 1 1 d . . . . .
H1 H 1.0169 0.3131 0.1867 0.065 Uiso 1 1 d R . . . .
N2 N 1.5401(14) 0.6409(5) -0.3428(5) 0.070(2) Uani 1 1 d . . . . .
C1 C 1.1440(13) 0.5876(4) -0.1451(5) 0.0487(16) Uani 1 1 d . . . . .
H1A H 1.0708 0.6384 -0.1320 0.058 Uiso 1 1 calc R . . . .
C2 C 1.3022(12) 0.5613(4) -0.0508(5) 0.0451(15) Uani 1 1 d . . . . .
H2 H 1.4420 0.5334 -0.0742 0.054 Uiso 1 1 calc R . . . .
C3 C 1.1461(11) 0.5030(4) -0.0045(5) 0.0436(15) Uani 1 1 d . . . . .
C4 C 1.1646(13) 0.4631(4) 0.0859(5) 0.0464(15) Uani 1 1 d . . . . .
H4 H 1.2883 0.4750 0.1333 0.056 Uiso 1 1 calc R . . . .
C5 C 0.9974(12) 0.4053(4) 0.1051(5) 0.0458(15) Uani 1 1 d . . . . .
C6 C 0.8129(12) 0.3876(5) 0.0339(5) 0.0509(15) Uani 1 1 d . . . . .
H6 H 0.7027 0.3485 0.0470 0.061 Uiso 1 1 calc R . . . .
C7 C 0.7907(13) 0.4273(4) -0.0565(5) 0.0484(16) Uani 1 1 d . . . . .
H7 H 0.6688 0.4150 -0.1046 0.058 Uiso 1 1 calc R . . . .
C8 C 0.9538(12) 0.4852(4) -0.0727(5) 0.0441(15) Uani 1 1 d . . . . .
C9 C 1.2795(13) 0.5931(5) -0.2367(5) 0.0513(17) Uani 1 1 d . . . . .
C10 C 1.3830(16) 0.6592(6) -0.2706(6) 0.064(2) Uani 1 1 d . . . . .
H10 H 1.3522 0.7094 -0.2483 0.077 Uiso 1 1 calc R . . . .
C11 C 1.685(2) 0.6982(8) -0.3928(9) 0.105(4) Uani 1 1 d . . . . .
H11A H 1.8515 0.6919 -0.3710 0.158 Uiso 1 1 calc GR . . . .
H11B H 1.6325 0.7498 -0.3765 0.158 Uiso 1 1 calc GR . . . .
H11C H 1.6656 0.6906 -0.4637 0.158 Uiso 1 1 calc GR . . . .
C12 C 1.5376(15) 0.5612(5) -0.3575(5) 0.0581(19) Uani 1 1 d . . . . .
C13 C 1.668(2) 0.5144(8) -0.4199(7) 0.087(3) Uani 1 1 d . . . . .
H13 H 1.7819 0.5359 -0.4601 0.104 Uiso 1 1 calc R . . . .
C14 C 1.626(2) 0.4376(7) -0.4203(7) 0.086(3) Uani 1 1 d . . . . .
H14 H 1.7088 0.4053 -0.4622 0.103 Uiso 1 1 calc R . . . .
C15 C 1.4587(19) 0.4055(6) -0.3581(7) 0.073(2) Uani 1 1 d . . . . .
C16 C 1.3327(15) 0.4489(5) -0.2935(5) 0.0566(19) Uani 1 1 d . . . . .
H16 H 1.2249 0.4259 -0.2519 0.068 Uiso 1 1 calc R . . . .
C17 C 1.3728(13) 0.5290(5) -0.2929(5) 0.0500(17) Uani 1 1 d . . . . .
C18 C 1.3969(12) 0.6299(4) 0.0108(5) 0.0481(16) Uani 1 1 d . . . . .
C19 C 1.6036(16) 0.6673(6) -0.0172(8) 0.069(2) Uani 1 1 d . . . . .
H19 H 1.6839 0.6485 -0.0711 0.082 Uiso 1 1 calc R . . . .
C20 C 1.6917(19) 0.7320(6) 0.0340(10) 0.084(3) Uani 1 1 d . . . . .
H20 H 1.8293 0.7569 0.0137 0.101 Uiso 1 1 calc R . . . .
C21 C 1.578(2) 0.7599(6) 0.1144(9) 0.078(3) Uani 1 1 d . . . . .
H21 H 1.6405 0.8031 0.1492 0.094 Uiso 1 1 calc R . . . .
C22 C 1.3718(19) 0.7243(5) 0.1440(6) 0.071(2) Uani 1 1 d . . . . .
H22 H 1.2937 0.7432 0.1985 0.085 Uiso 1 1 calc R . . . .
C23 C 1.2816(17) 0.6595(5) 0.0913(5) 0.060(2) Uani 1 1 d . . . . .
H23 H 1.1413 0.6356 0.1105 0.071 Uiso 1 1 calc R . . . .
C24 C 0.9128(13) 0.4829(5) 0.3209(5) 0.0476(15) Uani 1 1 d . . . . .
C25 C 0.7710(16) 0.5437(5) 0.2860(6) 0.064(2) Uani 1 1 d . . . . .
H25 H 0.6337 0.5347 0.2445 0.076 Uiso 1 1 calc R . . . .
C26 C 0.838(2) 0.6202(5) 0.3146(7) 0.077(3) Uani 1 1 d . . . . .
H26 H 0.7423 0.6615 0.2911 0.092 Uiso 1 1 calc R . . . .
C27 C 1.0375(16) 0.6360(5) 0.3750(6) 0.061(2) Uani 1 1 d . . . . .
C28 C 1.1775(16) 0.5740(7) 0.4064(7) 0.078(3) Uani 1 1 d . . . . .
H28 H 1.3201 0.5834 0.4444 0.093 Uiso 1 1 calc R . . . .
C29 C 1.1140(16) 0.4976(6) 0.3835(7) 0.070(2) Uani 1 1 d . . . . .
H29 H 1.2064 0.4565 0.4101 0.084 Uiso 1 1 calc R . . . .
C30 C 1.107(2) 0.7181(7) 0.4053(9) 0.097(4) Uani 1 1 d . . . . .
H30A H 1.2664 0.7292 0.3850 0.146 Uiso 1 1 calc GR . . . .
H30B H 1.1046 0.7231 0.4765 0.146 Uiso 1 1 calc GR . . . .
H30C H 0.9946 0.7542 0.3737 0.146 Uiso 1 1 calc GR . . . .


_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 1.427(5) . ?
S1 O3 1.424(6) . ?
S1 N1 1.651(6) . ?
S1 C24 1.751(8) . ?
F1 C15 1.382(13) . ?
O1 C1 1.472(9) . ?
O1 C8 1.372(9) . ?
N1 H1 0.8600 . ?
N1 C5 1.437(9) . ?
N2 C10 1.378(11) . ?
N2 C11 1.456(12) . ?
N2 C12 1.380(12) . ?
C1 H1A 0.9800 . ?
C1 C2 1.562(10) . ?
C1 C9 1.482(10) . ?
C2 H2 0.9800 . ?
C2 C3 1.483(10) . ?
C2 C18 1.512(10) . ?
C3 C4 1.390(10) . ?
C3 C8 1.397(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(10) . ?
C5 C6 1.391(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.369(10) . ?
C9 C10 1.360(12) . ?
C9 C17 1.445(11) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.395(14) . ?
C12 C17 1.411(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.336(17) . ?
C14 H14 0.9300 . ?
C14 C15 1.398(15) . ?
C15 C16 1.365(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(12) . ?
C18 C19 1.385(10) . ?
C18 C23 1.384(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(14) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(16) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(14) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(11) . ?
C24 C29 1.379(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.408(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.359(13) . ?
C27 C28 1.368(14) . ?
C27 C30 1.508(14) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(15) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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
O2 S1 N1 108.6(4) . . ?
O2 S1 C24 108.1(4) . . ?
O3 S1 O2 118.4(4) . . ?
O3 S1 N1 106.2(4) . . ?
O3 S1 C24 108.1(4) . . ?
N1 S1 C24 106.8(3) . . ?
C8 O1 C1 107.4(5) . . ?
S1 N1 H1 110.9 . . ?
C5 N1 S1 118.5(5) . . ?
C5 N1 H1 111.0 . . ?
C10 N2 C11 124.1(10) . . ?
C10 N2 C12 108.9(7) . . ?
C12 N2 C11 127.0(9) . . ?
O1 C1 H1A 109.2 . . ?
O1 C1 C2 105.6(5) . . ?
O1 C1 C9 109.9(6) . . ?
C2 C1 H1A 109.2 . . ?
C9 C1 H1A 109.2 . . ?
C9 C1 C2 113.6(6) . . ?
C1 C2 H2 107.4 . . ?
C3 C2 C1 102.6(6) . . ?
C3 C2 H2 107.4 . . ?
C3 C2 C18 119.2(6) . . ?
C18 C2 C1 112.2(6) . . ?
C18 C2 H2 107.4 . . ?
C4 C3 C2 133.0(6) . . ?
C4 C3 C8 118.5(6) . . ?
C8 C3 C2 108.4(6) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 N1 119.7(6) . . ?
C6 C5 N1 120.3(6) . . ?
C6 C5 C4 120.0(6) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(7) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 117.9(6) . . ?
C8 C7 H7 121.0 . . ?
O1 C8 C3 113.5(6) . . ?
C7 C8 O1 123.7(6) . . ?
C7 C8 C3 122.8(6) . . ?
C10 C9 C1 125.2(8) . . ?
C10 C9 C17 106.7(7) . . ?
C17 C9 C1 126.8(7) . . ?
N2 C10 H10 124.9 . . ?
C9 C10 N2 110.1(8) . . ?
C9 C10 H10 124.9 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 130.9(9) . . ?
N2 C12 C17 107.5(7) . . ?
C13 C12 C17 121.6(9) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.1(10) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(9) . . ?
C15 C14 H14 119.7 . . ?
F1 C15 C14 118.0(8) . . ?
C16 C15 F1 118.8(9) . . ?
C16 C15 C14 123.3(9) . . ?
C15 C16 H16 121.5 . . ?
C15 C16 C17 117.0(8) . . ?
C17 C16 H16 121.5 . . ?
C12 C17 C9 106.8(7) . . ?
C16 C17 C9 133.8(7) . . ?
C16 C17 C12 119.5(7) . . ?
C19 C18 C2 118.6(7) . . ?
C23 C18 C2 123.2(7) . . ?
C23 C18 C19 118.1(8) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(9) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(10) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(9) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.1(9) . . ?
C23 C22 H22 120.4 . . ?
C18 C23 C22 121.2(8) . . ?
C18 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 S1 121.1(6) . . ?
C25 C24 C29 119.7(8) . . ?
C29 C24 S1 119.1(6) . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C26 118.5(8) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 118.6 . . ?
C27 C26 C25 122.7(9) . . ?
C27 C26 H26 118.6 . . ?
C26 C27 C28 117.1(8) . . ?
C26 C27 C30 122.2(10) . . ?
C28 C27 C30 120.6(9) . . ?
C27 C28 H28 118.9 . . ?
C27 C28 C29 122.2(8) . . ?
C29 C28 H28 118.9 . . ?
C24 C29 C28 119.6(9) . . ?
C24 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
S1 N1 C5 C4 101.8(7) . . . . ?
S1 N1 C5 C6 -80.0(8) . . . . ?
S1 C24 C25 C26 -179.1(7) . . . . ?
S1 C24 C29 C28 176.7(7) . . . . ?
F1 C15 C16 C17 -177.4(8) . . . . ?
O1 C1 C2 C3 -15.3(7) . . . . ?
O1 C1 C2 C18 -144.5(5) . . . . ?
O1 C1 C9 C10 148.0(7) . . . . ?
O1 C1 C9 C17 -47.1(9) . . . . ?
O2 S1 N1 C5 54.0(6) . . . . ?
O2 S1 C24 C25 -16.7(8) . . . . ?
O2 S1 C24 C29 163.4(7) . . . . ?
O3 S1 N1 C5 -177.6(6) . . . . ?
O3 S1 C24 C25 -146.0(7) . . . . ?
O3 S1 C24 C29 34.1(8) . . . . ?
N1 S1 C24 C25 100.1(7) . . . . ?
N1 S1 C24 C29 -79.8(7) . . . . ?
N1 C5 C6 C7 -178.9(7) . . . . ?
N2 C12 C13 C14 -178.9(10) . . . . ?
N2 C12 C17 C9 -1.2(8) . . . . ?
N2 C12 C17 C16 179.1(7) . . . . ?
C1 O1 C8 C3 -6.7(8) . . . . ?
C1 O1 C8 C7 176.4(6) . . . . ?
C1 C2 C3 C4 -172.2(7) . . . . ?
C1 C2 C3 C8 11.7(7) . . . . ?
C1 C2 C18 C19 -83.1(8) . . . . ?
C1 C2 C18 C23 94.1(8) . . . . ?
C1 C9 C10 N2 166.0(7) . . . . ?
C1 C9 C17 C12 -165.6(7) . . . . ?
C1 C9 C17 C16 14.1(12) . . . . ?
C2 C1 C9 C10 -93.9(9) . . . . ?
C2 C1 C9 C17 71.0(9) . . . . ?
C2 C3 C4 C5 -173.9(7) . . . . ?
C2 C3 C8 O1 -3.7(8) . . . . ?
C2 C3 C8 C7 173.2(7) . . . . ?
C2 C18 C19 C20 177.4(8) . . . . ?
C2 C18 C23 C22 -178.1(8) . . . . ?
C3 C2 C18 C19 157.0(7) . . . . ?
C3 C2 C18 C23 -25.8(10) . . . . ?
C3 C4 C5 N1 178.4(6) . . . . ?
C3 C4 C5 C6 0.1(10) . . . . ?
C4 C3 C8 O1 179.5(6) . . . . ?
C4 C3 C8 C7 -3.6(10) . . . . ?
C4 C5 C6 C7 -0.6(11) . . . . ?
C5 C6 C7 C8 -1.0(11) . . . . ?
C6 C7 C8 O1 179.7(7) . . . . ?
C6 C7 C8 C3 3.1(10) . . . . ?
C8 O1 C1 C2 13.8(7) . . . . ?
C8 O1 C1 C9 136.7(6) . . . . ?
C8 C3 C4 C5 1.9(10) . . . . ?
C9 C1 C2 C3 -135.8(6) . . . . ?
C9 C1 C2 C18 95.0(7) . . . . ?
C10 N2 C12 C13 -178.0(9) . . . . ?
C10 N2 C12 C17 0.3(9) . . . . ?
C10 C9 C17 C12 1.6(8) . . . . ?
C10 C9 C17 C16 -178.8(8) . . . . ?
C11 N2 C10 C9 -178.5(9) . . . . ?
C11 N2 C12 C13 1.2(16) . . . . ?
C11 N2 C12 C17 179.5(9) . . . . ?
C12 N2 C10 C9 0.7(10) . . . . ?
C12 C13 C14 C15 -1.3(17) . . . . ?
C13 C12 C17 C9 177.4(8) . . . . ?
C13 C12 C17 C16 -2.3(11) . . . . ?
C13 C14 C15 F1 178.0(10) . . . . ?
C13 C14 C15 C16 -0.9(17) . . . . ?
C14 C15 C16 C17 1.5(14) . . . . ?
C15 C16 C17 C9 -179.4(8) . . . . ?
C15 C16 C17 C12 0.1(11) . . . . ?
C17 C9 C10 N2 -1.5(9) . . . . ?
C17 C12 C13 C14 2.9(14) . . . . ?
C18 C2 C3 C4 -47.5(11) . . . . ?
C18 C2 C3 C8 136.4(6) . . . . ?
C18 C19 C20 C21 0.9(15) . . . . ?
C19 C18 C23 C22 -0.9(12) . . . . ?
C19 C20 C21 C22 -1.1(15) . . . . ?
C20 C21 C22 C23 0.3(15) . . . . ?
C21 C22 C23 C18 0.7(13) . . . . ?
C23 C18 C19 C20 0.1(13) . . . . ?
C24 S1 N1 C5 -62.4(6) . . . . ?
C24 C25 C26 C27 0.1(15) . . . . ?
C25 C24 C29 C28 -3.2(13) . . . . ?
C25 C26 C27 C28 1.4(15) . . . . ?
C25 C26 C27 C30 -179.8(9) . . . . ?
C26 C27 C28 C29 -3.9(15) . . . . ?
C27 C28 C29 C24 4.9(15) . . . . ?
C29 C24 C25 C26 0.8(12) . . . . ?
C30 C27 C28 C29 177.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
