# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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. 
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#######################################################################

data_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc22kcvw
_database_code_depnum_ccdc_archive 'CCDC 1923328'
loop_
_audit_author_name
_audit_author_address
'Bulat Gabidullin '
;University of Ottawa
Canada
;
_audit_update_record             
;
2019-06-17 deposited with the CCDC.	2020-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H14 F15 N S3'
_chemical_formula_weight         721.56

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_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                   4.8722(3)
_cell_length_b                   26.0296(14)
_cell_length_c                   20.8633(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.580(2)
_cell_angle_gamma                90
_cell_volume                     2640.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9277
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      23.25
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.408
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7027
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67852
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.565
_diffrn_reflns_theta_max         28.460
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6658
_reflns_number_gt                4185
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+1.3336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6658
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.027
_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_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
C1 C 0.5528(5) 0.68705(9) 0.75492(10) 0.0297(5) Uani 1 1 d . . . . .
C2 C 0.6717(5) 0.64139(9) 0.73328(11) 0.0318(5) Uani 1 1 d . . . . .
C3 C 0.6071(5) 0.59432(9) 0.76423(12) 0.0366(6) Uani 1 1 d . . . . .
H3 H 0.689385 0.563438 0.750585 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4318(5) 0.59206(9) 0.81257(11) 0.0347(5) Uani 1 1 d . . . . .
C5 C 0.3116(5) 0.63850(9) 0.83476(11) 0.0334(5) Uani 1 1 d . . . . .
C6 C 0.1223(5) 0.65223(10) 0.87877(12) 0.0392(6) Uani 1 1 d . . . . .
H6 H 0.035540 0.629236 0.906501 0.047 Uiso 1 1 calc R U . . .
C7 C 0.0802(5) 0.70496(9) 0.87575(11) 0.0382(6) Uani 1 1 d . . . . .
H7 H -0.039846 0.723971 0.900985 0.046 Uiso 1 1 calc R U . . .
C8 C 0.2428(5) 0.72520(9) 0.82973(11) 0.0316(5) Uani 1 1 d . . . . .
C9 C 0.2839(5) 0.77464(9) 0.80133(11) 0.0307(5) Uani 1 1 d . . . . .
C10 C 0.4519(5) 0.77863(9) 0.75194(11) 0.0325(5) Uani 1 1 d . . . . .
H10 H 0.478010 0.811457 0.733372 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5913(5) 0.73524(9) 0.72673(11) 0.0297(5) Uani 1 1 d . . . . .
C12 C 0.7512(5) 0.73713(9) 0.67339(11) 0.0321(5) Uani 1 1 d . . . . .
H12 H 0.783326 0.769026 0.653032 0.039 Uiso 1 1 calc R U . . .
C13 C 0.8627(5) 0.69226(9) 0.65032(11) 0.0326(5) Uani 1 1 d . . . . .
C14 C 0.8305(5) 0.64506(9) 0.67981(11) 0.0346(5) Uani 1 1 d . . . . .
H14 H 0.915844 0.615303 0.663757 0.042 Uiso 1 1 calc R U . . .
C15 C 0.1381(5) 0.82031(9) 0.82459(11) 0.0299(5) Uani 1 1 d . . . . .
C16 C 0.1200(5) 0.83026(9) 0.89005(11) 0.0367(6) Uani 1 1 d . . . . .
H16 H 0.199325 0.806774 0.920753 0.044 Uiso 1 1 calc R U . . .
C17 C -0.0112(5) 0.87364(9) 0.91079(11) 0.0366(6) Uani 1 1 d . . . . .
H17 H -0.021615 0.880012 0.955408 0.044 Uiso 1 1 calc R U . . .
C18 C -0.1271(5) 0.90766(9) 0.86620(11) 0.0320(5) Uani 1 1 d . . . . .
C19 C -0.1154(5) 0.89858(9) 0.80112(11) 0.0329(5) Uani 1 1 d . . . . .
H19 H -0.197184 0.922011 0.770674 0.039 Uiso 1 1 calc R U . . .
C20 C 0.0162(5) 0.85508(9) 0.78087(11) 0.0313(5) Uani 1 1 d . . . . .
H20 H 0.023837 0.848753 0.736165 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3521(5) 0.54215(9) 0.84021(11) 0.0347(5) Uani 1 1 d . . . . .
C22 C 0.3318(5) 0.53557(9) 0.90571(12) 0.0378(6) Uani 1 1 d . . . . .
H22 H 0.377310 0.563259 0.934091 0.045 Uiso 1 1 calc R U . . .
C23 C 0.2462(5) 0.48921(9) 0.93042(12) 0.0365(6) Uani 1 1 d . . . . .
H23 H 0.233432 0.485134 0.975386 0.044 Uiso 1 1 calc R U . . .
C24 C 0.1796(5) 0.44897(8) 0.88908(11) 0.0307(5) Uani 1 1 d . . . . .
C25 C 0.2044(5) 0.45430(9) 0.82357(11) 0.0362(6) Uani 1 1 d . . . . .
H25 H 0.164486 0.426212 0.795450 0.043 Uiso 1 1 calc R U . . .
C26 C 0.2877(5) 0.50087(9) 0.79956(12) 0.0376(6) Uani 1 1 d . . . . .
H26 H 0.301144 0.504787 0.754598 0.045 Uiso 1 1 calc R U . . .
N1 N 0.3850(4) 0.68401(7) 0.80507(9) 0.0306(4) Uani 1 1 d . . . . .
F1 F -0.4305(4) 1.01596(6) 0.91598(8) 0.0624(5) Uani 1 1 d . . . . .
F2 F -0.5483(3) 0.95705(7) 0.84476(8) 0.0578(4) Uani 1 1 d . . . . .
F3 F -0.1513(4) 0.99914(6) 0.84065(8) 0.0593(5) Uani 1 1 d . . . . .
F4 F -0.4392(4) 0.93581(6) 0.94665(8) 0.0591(5) Uani 1 1 d . . . . .
F5 F -0.0414(4) 0.97743(6) 0.94243(8) 0.0612(5) Uani 1 1 d . . . . .
F6 F -0.0577(3) 0.33765(6) 0.94685(8) 0.0538(4) Uani 1 1 d . . . . .
F7 F 0.2660(3) 0.39080(6) 0.98039(7) 0.0532(4) Uani 1 1 d . . . . .
F8 F -0.1644(3) 0.41831(6) 0.95947(8) 0.0550(4) Uani 1 1 d . . . . .
F9 F -0.1663(3) 0.38357(6) 0.86140(7) 0.0539(4) Uani 1 1 d . . . . .
F10 F 0.2639(3) 0.35650(5) 0.88227(8) 0.0533(4) Uani 1 1 d . . . . .
F11 F 1.1735(3) 0.69709(6) 0.50943(7) 0.0521(4) Uani 1 1 d . . . . .
F12 F 0.7929(3) 0.72957(6) 0.54269(7) 0.0489(4) Uani 1 1 d . . . . .
F13 F 1.1962(3) 0.74458(6) 0.59613(7) 0.0484(4) Uani 1 1 d . . . . .
F14 F 1.2749(3) 0.66007(6) 0.60194(7) 0.0488(4) Uani 1 1 d . . . . .
F15 F 0.8716(3) 0.64541(6) 0.54863(7) 0.0495(4) Uani 1 1 d . . . . .
S1 S -0.28900(14) 0.96529(3) 0.89340(3) 0.04013(16) Uani 1 1 d . . . . .
S2 S 0.05538(13) 0.38934(2) 0.91999(3) 0.03627(16) Uani 1 1 d . . . . .
S3 S 1.02845(13) 0.69486(3) 0.57539(3) 0.03694(16) 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 N1 1.370(3) . ?
C1 C11 1.403(3) . ?
C1 C2 1.409(3) . ?
C2 C14 1.400(3) . ?
C2 C3 1.429(3) . ?
C3 C4 1.363(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.432(3) . ?
C4 C21 1.483(3) . ?
C5 C6 1.388(3) . ?
C5 N1 1.394(3) . ?
C6 C7 1.389(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(3) . ?
C7 H7 0.9500 . ?
C8 N1 1.392(3) . ?
C8 C9 1.436(3) . ?
C9 C10 1.359(3) . ?
C9 C15 1.482(3) . ?
C10 C11 1.435(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(3) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(3) . ?
C13 S3 1.805(2) . ?
C14 H14 0.9500 . ?
C15 C20 1.391(3) . ?
C15 C16 1.398(3) . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(3) . ?
C18 S1 1.803(2) . ?
C19 C20 1.381(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.387(3) . ?
C21 C26 1.392(3) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 S2 1.800(2) . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
F1 S1 1.5739(16) . ?
F2 S1 1.5850(17) . ?
F3 S1 1.5906(17) . ?
F4 S1 1.5684(16) . ?
F5 S1 1.5644(17) . ?
F6 S2 1.5704(15) . ?
F7 S2 1.5749(16) . ?
F8 S2 1.5823(16) . ?
F9 S2 1.5870(16) . ?
F10 S2 1.5755(16) . ?
F11 S3 1.5867(15) . ?
F12 S3 1.5814(16) . ?
F13 S3 1.5765(16) . ?
F14 S3 1.5766(16) . ?
F15 S3 1.5808(16) . ?

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
N1 C1 C11 118.3(2) . . ?
N1 C1 C2 118.2(2) . . ?
C11 C1 C2 123.5(2) . . ?
C14 C2 C1 117.2(2) . . ?
C14 C2 C3 124.5(2) . . ?
C1 C2 C3 118.1(2) . . ?
C4 C3 C2 122.5(2) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 C21 121.1(2) . . ?
C5 C4 C21 119.4(2) . . ?
C6 C5 N1 105.9(2) . . ?
C6 C5 C4 137.1(2) . . ?
N1 C5 C4 116.9(2) . . ?
C5 C6 C7 109.1(2) . . ?
C5 C6 H6 125.5 . . ?
C7 C6 H6 125.5 . . ?
C8 C7 C6 108.5(2) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
C7 C8 N1 106.4(2) . . ?
C7 C8 C9 136.6(2) . . ?
N1 C8 C9 116.9(2) . . ?
C10 C9 C8 119.2(2) . . ?
C10 C9 C15 120.7(2) . . ?
C8 C9 C15 120.1(2) . . ?
C9 C10 C11 122.6(2) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C12 C11 C1 117.4(2) . . ?
C12 C11 C10 124.3(2) . . ?
C1 C11 C10 118.1(2) . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 122.3(2) . . ?
C12 C13 S3 118.36(18) . . ?
C14 C13 S3 119.11(18) . . ?
C13 C14 C2 119.8(2) . . ?
C13 C14 H14 120.1 . . ?
C2 C14 H14 120.1 . . ?
C20 C15 C16 118.0(2) . . ?
C20 C15 C9 120.0(2) . . ?
C16 C15 C9 121.9(2) . . ?
C17 C16 C15 121.1(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 119.5(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 120.8(2) . . ?
C17 C18 S1 119.37(18) . . ?
C19 C18 S1 119.80(18) . . ?
C20 C19 C18 119.3(2) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C15 121.3(2) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
C22 C21 C26 118.5(2) . . ?
C22 C21 C4 121.8(2) . . ?
C26 C21 C4 119.6(2) . . ?
C23 C22 C21 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 119.5(2) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 120.5(2) . . ?
C23 C24 S2 120.06(18) . . ?
C25 C24 S2 119.43(17) . . ?
C26 C25 C24 119.4(2) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C21 121.1(2) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C1 N1 C8 124.9(2) . . ?
C1 N1 C5 124.8(2) . . ?
C8 N1 C5 110.06(19) . . ?
F5 S1 F4 90.61(10) . . ?
F5 S1 F1 88.23(10) . . ?
F4 S1 F1 88.03(9) . . ?
F5 S1 F2 175.81(10) . . ?
F4 S1 F2 89.93(10) . . ?
F1 S1 F2 87.63(10) . . ?
F5 S1 F3 89.96(11) . . ?
F4 S1 F3 175.35(9) . . ?
F1 S1 F3 87.38(9) . . ?
F2 S1 F3 89.17(10) . . ?
F5 S1 C18 92.25(10) . . ?
F4 S1 C18 92.79(10) . . ?
F1 S1 C18 179.04(11) . . ?
F2 S1 C18 91.88(10) . . ?
F3 S1 C18 91.80(10) . . ?
F6 S2 F7 87.76(9) . . ?
F6 S2 F10 87.99(9) . . ?
F7 S2 F10 90.26(10) . . ?
F6 S2 F8 87.63(9) . . ?
F7 S2 F8 90.01(10) . . ?
F10 S2 F8 175.60(9) . . ?
F6 S2 F9 87.52(9) . . ?
F7 S2 F9 175.28(9) . . ?
F10 S2 F9 89.60(9) . . ?
F8 S2 F9 89.77(10) . . ?
F6 S2 C24 179.11(11) . . ?
F7 S2 C24 92.80(10) . . ?
F10 S2 C24 92.70(9) . . ?
F8 S2 C24 91.67(10) . . ?
F9 S2 C24 91.92(10) . . ?
F13 S3 F14 90.27(9) . . ?
F13 S3 F15 174.95(9) . . ?
F14 S3 F15 89.84(9) . . ?
F13 S3 F12 89.95(9) . . ?
F14 S3 F12 174.85(9) . . ?
F15 S3 F12 89.49(9) . . ?
F13 S3 F11 87.52(9) . . ?
F14 S3 F11 87.43(9) . . ?
F15 S3 F11 87.43(8) . . ?
F12 S3 F11 87.44(8) . . ?
F13 S3 C13 92.59(10) . . ?
F14 S3 C13 92.65(10) . . ?
F15 S3 C13 92.45(10) . . ?
F12 S3 C13 92.48(10) . . ?
F11 S3 C13 179.86(12) . . ?

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
N1 C1 C2 C14 176.7(2) . . . . ?
C11 C1 C2 C14 -1.6(3) . . . . ?
N1 C1 C2 C3 1.0(3) . . . . ?
C11 C1 C2 C3 -177.3(2) . . . . ?
C14 C2 C3 C4 -174.0(2) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C2 C3 C4 C5 -1.6(4) . . . . ?
C2 C3 C4 C21 175.2(2) . . . . ?
C3 C4 C5 C6 176.4(3) . . . . ?
C21 C4 C5 C6 -0.4(4) . . . . ?
C3 C4 C5 N1 -0.4(3) . . . . ?
C21 C4 C5 N1 -177.3(2) . . . . ?
N1 C5 C6 C7 0.3(3) . . . . ?
C4 C5 C6 C7 -176.8(3) . . . . ?
C5 C6 C7 C8 0.0(3) . . . . ?
C6 C7 C8 N1 -0.2(3) . . . . ?
C6 C7 C8 C9 175.8(3) . . . . ?
C7 C8 C9 C10 -174.5(3) . . . . ?
N1 C8 C9 C10 1.2(3) . . . . ?
C7 C8 C9 C15 3.8(4) . . . . ?
N1 C8 C9 C15 179.5(2) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C15 C9 C10 C11 -178.3(2) . . . . ?
N1 C1 C11 C12 -176.6(2) . . . . ?
C2 C1 C11 C12 1.7(3) . . . . ?
N1 C1 C11 C10 -0.2(3) . . . . ?
C2 C1 C11 C10 178.1(2) . . . . ?
C9 C10 C11 C12 175.6(2) . . . . ?
C9 C10 C11 C1 -0.5(3) . . . . ?
C1 C11 C12 C13 0.4(3) . . . . ?
C10 C11 C12 C13 -175.8(2) . . . . ?
C11 C12 C13 C14 -2.5(4) . . . . ?
C11 C12 C13 S3 171.85(17) . . . . ?
C12 C13 C14 C2 2.5(4) . . . . ?
S3 C13 C14 C2 -171.75(18) . . . . ?
C1 C2 C14 C13 -0.5(3) . . . . ?
C3 C2 C14 C13 174.9(2) . . . . ?
C10 C9 C15 C20 42.4(3) . . . . ?
C8 C9 C15 C20 -135.9(2) . . . . ?
C10 C9 C15 C16 -137.0(2) . . . . ?
C8 C9 C15 C16 44.7(3) . . . . ?
C20 C15 C16 C17 -0.9(4) . . . . ?
C9 C15 C16 C17 178.5(2) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C16 C17 C18 S1 -178.09(19) . . . . ?
C17 C18 C19 C20 -0.6(4) . . . . ?
S1 C18 C19 C20 178.09(18) . . . . ?
C18 C19 C20 C15 -0.2(4) . . . . ?
C16 C15 C20 C19 0.9(3) . . . . ?
C9 C15 C20 C19 -178.5(2) . . . . ?
C3 C4 C21 C22 138.9(3) . . . . ?
C5 C4 C21 C22 -44.3(4) . . . . ?
C3 C4 C21 C26 -43.0(4) . . . . ?
C5 C4 C21 C26 133.8(3) . . . . ?
C26 C21 C22 C23 -0.8(4) . . . . ?
C4 C21 C22 C23 177.3(2) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C23 C24 C25 1.6(4) . . . . ?
C22 C23 C24 S2 -177.59(19) . . . . ?
C23 C24 C25 C26 -2.2(4) . . . . ?
S2 C24 C25 C26 177.0(2) . . . . ?
C24 C25 C26 C21 1.3(4) . . . . ?
C22 C21 C26 C25 0.2(4) . . . . ?
C4 C21 C26 C25 -178.0(2) . . . . ?
C11 C1 N1 C8 1.5(3) . . . . ?
C2 C1 N1 C8 -176.8(2) . . . . ?
C11 C1 N1 C5 175.2(2) . . . . ?
C2 C1 N1 C5 -3.2(3) . . . . ?
C7 C8 N1 C1 174.9(2) . . . . ?
C9 C8 N1 C1 -2.1(3) . . . . ?
C7 C8 N1 C5 0.4(3) . . . . ?
C9 C8 N1 C5 -176.5(2) . . . . ?
C6 C5 N1 C1 -174.9(2) . . . . ?
C4 C5 N1 C1 2.9(3) . . . . ?
C6 C5 N1 C8 -0.4(3) . . . . ?
C4 C5 N1 C8 177.3(2) . . . . ?
C17 C18 S1 F5 46.7(2) . . . . ?
C19 C18 S1 F5 -132.0(2) . . . . ?
C17 C18 S1 F4 -44.0(2) . . . . ?
C19 C18 S1 F4 137.3(2) . . . . ?
C17 C18 S1 F2 -134.0(2) . . . . ?
C19 C18 S1 F2 47.3(2) . . . . ?
C17 C18 S1 F3 136.8(2) . . . . ?
C19 C18 S1 F3 -41.9(2) . . . . ?
C23 C24 S2 F7 -40.5(2) . . . . ?
C25 C24 S2 F7 140.3(2) . . . . ?
C23 C24 S2 F10 -130.9(2) . . . . ?
C25 C24 S2 F10 50.0(2) . . . . ?
C23 C24 S2 F8 49.6(2) . . . . ?
C25 C24 S2 F8 -129.6(2) . . . . ?
C23 C24 S2 F9 139.5(2) . . . . ?
C25 C24 S2 F9 -39.7(2) . . . . ?
C12 C13 S3 F13 46.9(2) . . . . ?
C14 C13 S3 F13 -138.56(19) . . . . ?
C12 C13 S3 F14 137.30(19) . . . . ?
C14 C13 S3 F14 -48.2(2) . . . . ?
C12 C13 S3 F15 -132.74(19) . . . . ?
C14 C13 S3 F15 41.8(2) . . . . ?
C12 C13 S3 F12 -43.1(2) . . . . ?
C14 C13 S3 F12 131.4(2) . . . . ?

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.058



