# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mo_0909_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2062172'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_mo_0909_cg_0m       
;
PROBLEM: Check Calcd Resid. Dens.  1.42A   From Cl1             2.67 eA-3
RESPONSE: DCM poorly ordered on special position. Split model not stable.
;
# Added during the CSD deposition process: Tuesday 09 February 2021 10:34 AM
# end Validation Reply Form

_audit_creation_date             2019-12-18
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
'gonela.vijaykumar@uni-goettingen.de '
'cgolz@gwdg.de '
'malcara@gwdg.de '
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(F6 Sb), C H2 Cl2, 2(C24 H18 N O S2)'
_chemical_formula_sum            'C49 H38 Cl2 F12 N2 O2 S4 Sb2'
_chemical_formula_weight         1357.45
_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'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.2412(3)
_cell_length_b                   17.5619(6)
_cell_length_c                   18.4820(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.5660(10)
_cell_angle_gamma                90
_cell_volume                     2637.73(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9514
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.509
_cell_measurement_theta_min      2.759
_shelx_estimated_absorpt_T_max   0.774
_shelx_estimated_absorpt_T_min   0.657
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  0.1777
_exptl_absorpt_correction_T_min  0.1339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1053 before and 0.0413 after correction.
The Ratio of minimum to maximum transmission is 0.7535.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.198
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0065
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            161835
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.538
_diffrn_reflns_theta_min         2.518
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture AgMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7817
_reflns_number_total             8064
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         2.637
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         8064
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+3.3131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0850
_refine_special_details          
'Large (2.6 e/A3) Q Peak next to DCM causes B alert. Solvent appears definitly disordered to some extend and this causes some trouble since it is located next to a symmetry center. There is a disc of residual density between the DCM and its symmetry equivalent, indicating less systematic disorder, which was not attampted to model. The DCM was not masked, because apart from the elongated ellipsoids it appears good enough.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1-C25 = Cl2-C25
 1.771 with sigma of 0.01
 Cl1-Cl2
 2.916 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C25: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl1, Cl2, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) C25(0.5) H25A(0.5) H25B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_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
Sb1 Sb -0.27749(2) 0.72663(2) 0.59857(2) 0.01972(5) Uani 1 1 d . . . . .
F1 F -0.07547(17) 0.70119(9) 0.57041(8) 0.0337(3) Uani 1 1 d . . . . .
F2 F -0.29173(19) 0.62827(8) 0.63659(7) 0.0337(3) Uani 1 1 d . . . . .
F3 F -0.17088(17) 0.75814(9) 0.69094(7) 0.0325(3) Uani 1 1 d . . . . .
F4 F -0.2630(2) 0.82443(8) 0.56091(9) 0.0421(4) Uani 1 1 d . . . . .
F5 F -0.38630(19) 0.69244(9) 0.50687(7) 0.0363(3) Uani 1 1 d . . . . .
F6 F -0.48201(16) 0.75150(9) 0.62403(8) 0.0338(3) Uani 1 1 d . . . . .
Cl1 Cl 0.6351(3) 0.50100(10) 0.92325(10) 0.0619(4) Uani 0.5 1 d D U P A -1
Cl2 Cl 0.9303(6) 0.5360(2) 1.0278(3) 0.219(4) Uani 0.5 1 d D U P A -1
C25 C 0.7265(15) 0.4919(6) 1.0131(4) 0.218(9) Uani 0.5 1 d D U P A -1
H25A H 0.736776 0.437323 1.026265 0.262 Uiso 0.5 1 calc R U P A -1
H25B H 0.656959 0.516609 1.045133 0.262 Uiso 0.5 1 calc R U P A -1
S1 S 0.10231(5) 0.60269(2) 0.69897(2) 0.01739(8) Uani 1 1 d . . . . .
S2 S 0.26539(5) 0.67093(2) 0.82125(2) 0.01696(8) Uani 1 1 d . . . . .
O1 O 0.16620(17) 0.65243(8) 0.87630(8) 0.0234(3) Uani 1 1 d . . . . .
N1 N 0.27634(18) 0.61130(9) 0.75835(9) 0.0193(3) Uani 1 1 d . . . . .
C1 C 0.1731(2) 0.56495(10) 0.62103(10) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.1176(2) 0.49041(10) 0.60650(10) 0.0190(3) Uani 1 1 d . . . . .
C3 C 0.0210(2) 0.46201(10) 0.66052(10) 0.0193(3) Uani 1 1 d . . . . .
C4 C 0.0113(2) 0.51462(10) 0.71626(10) 0.0191(3) Uani 1 1 d . . . . .
C5 C -0.0691(2) 0.50037(11) 0.77522(11) 0.0245(3) Uani 1 1 d . . . . .
H5 H -0.073646 0.537477 0.812230 0.029 Uiso 1 1 calc R U . . .
C6 C -0.1426(3) 0.42941(12) 0.77766(13) 0.0286(4) Uani 1 1 d . . . . .
H6 H -0.196882 0.416911 0.817602 0.034 Uiso 1 1 calc R U . . .
C7 C -0.1374(3) 0.37646(11) 0.72195(13) 0.0279(4) Uani 1 1 d . . . . .
H7 H -0.190144 0.328614 0.724153 0.033 Uiso 1 1 calc R U . . .
C8 C -0.0568(2) 0.39195(11) 0.66324(11) 0.0245(4) Uani 1 1 d . . . . .
H8 H -0.054913 0.355323 0.625565 0.029 Uiso 1 1 calc R U . . .
C9 C 0.1617(2) 0.45287(11) 0.54623(10) 0.0235(3) Uani 1 1 d . . . . .
H9 H 0.126217 0.402157 0.534864 0.028 Uiso 1 1 calc R U . . .
C10 C 0.2587(2) 0.49088(12) 0.50301(11) 0.0262(4) Uani 1 1 d . . . . .
H10 H 0.289163 0.465607 0.461839 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3121(3) 0.56533(13) 0.51883(11) 0.0267(4) Uani 1 1 d . . . . .
H11 H 0.378831 0.589881 0.488599 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2685(2) 0.60404(11) 0.57863(11) 0.0238(3) Uani 1 1 d . . . . .
H12 H 0.302836 0.654964 0.589712 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2037(2) 0.76183(10) 0.78551(10) 0.0184(3) Uani 1 1 d . . . . .
C14 C 0.2468(2) 0.78584(11) 0.71959(11) 0.0232(3) Uani 1 1 d . . . . .
H14 H 0.306637 0.753311 0.692486 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2006(3) 0.85839(12) 0.69419(12) 0.0292(4) Uani 1 1 d . . . . .
H15 H 0.228151 0.875714 0.649061 0.035 Uiso 1 1 calc R U . . .
C16 C 0.1144(3) 0.90563(12) 0.73449(13) 0.0304(4) Uani 1 1 d . . . . .
H16 H 0.083007 0.955149 0.716756 0.036 Uiso 1 1 calc R U . . .
C17 C 0.0737(2) 0.88102(12) 0.80062(12) 0.0278(4) Uani 1 1 d . . . . .
H17 H 0.015001 0.913896 0.827910 0.033 Uiso 1 1 calc R U . . .
C18 C 0.1182(2) 0.80849(11) 0.82715(11) 0.0223(3) Uani 1 1 d . . . . .
H18 H 0.091099 0.791295 0.872399 0.027 Uiso 1 1 calc R U . . .
C19 C 0.4735(2) 0.67906(10) 0.86073(10) 0.0182(3) Uani 1 1 d . . . . .
C20 C 0.5968(2) 0.67431(11) 0.81769(10) 0.0206(3) Uani 1 1 d . . . . .
H20 H 0.570841 0.664576 0.766510 0.025 Uiso 1 1 calc R U . . .
C21 C 0.7585(2) 0.68422(12) 0.85177(11) 0.0244(3) Uani 1 1 d . . . . .
H21 H 0.845039 0.681225 0.823723 0.029 Uiso 1 1 calc R U . . .
C22 C 0.7949(3) 0.69852(13) 0.92681(12) 0.0289(4) Uani 1 1 d . . . . .
H22 H 0.906122 0.704930 0.949656 0.035 Uiso 1 1 calc R U . . .
C23 C 0.6700(3) 0.70347(14) 0.96845(11) 0.0293(4) Uani 1 1 d . . . . .
H23 H 0.696116 0.713505 1.019572 0.035 Uiso 1 1 calc R U . . .
C24 C 0.5065(2) 0.69383(12) 0.93579(10) 0.0241(3) Uani 1 1 d . . . . .
H24 H 0.420067 0.697226 0.963839 0.029 Uiso 1 1 calc R U . . .


_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
Sb1 F1 1.8789(12) . ?
Sb1 F2 1.8758(13) . ?
Sb1 F3 1.8693(13) . ?
Sb1 F4 1.8645(14) . ?
Sb1 F5 1.8792(13) . ?
Sb1 F6 1.8753(13) . ?
Cl1 C25 1.712(6) . ?
Cl2 C25 1.828(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
S1 N1 1.6617(16) . ?
S1 C1 1.7703(18) . ?
S1 C4 1.7709(18) . ?
S2 O1 1.4441(14) . ?
S2 N1 1.5782(15) . ?
S2 C13 1.7697(19) . ?
S2 C19 1.7545(18) . ?
C1 C2 1.398(2) . ?
C1 C12 1.382(3) . ?
C2 C3 1.464(3) . ?
C2 C9 1.394(2) . ?
C3 C4 1.396(2) . ?
C3 C8 1.392(3) . ?
C4 C5 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.391(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(3) . ?
C13 C18 1.393(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(2) . ?
C19 C24 1.393(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(3) . ?
C24 H24 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
F1 Sb1 F5 89.21(7) . . ?
F2 Sb1 F1 89.91(7) . . ?
F2 Sb1 F5 89.63(7) . . ?
F3 Sb1 F1 91.13(6) . . ?
F3 Sb1 F2 88.84(7) . . ?
F3 Sb1 F5 178.43(7) . . ?
F3 Sb1 F6 90.43(6) . . ?
F4 Sb1 F1 90.06(7) . . ?
F4 Sb1 F2 179.90(9) . . ?
F4 Sb1 F3 91.07(8) . . ?
F4 Sb1 F5 90.46(8) . . ?
F4 Sb1 F6 89.71(7) . . ?
F6 Sb1 F1 178.43(6) . . ?
F6 Sb1 F2 90.33(7) . . ?
F6 Sb1 F5 89.23(6) . . ?
Cl1 C25 Cl2 110.5(5) . . ?
Cl1 C25 H25A 109.6 . . ?
Cl1 C25 H25B 109.6 . . ?
Cl2 C25 H25A 109.6 . . ?
Cl2 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
N1 S1 C1 101.93(8) . . ?
N1 S1 C4 107.76(8) . . ?
C1 S1 C4 91.51(9) . . ?
O1 S2 N1 118.56(9) . . ?
O1 S2 C13 107.74(9) . . ?
O1 S2 C19 110.73(9) . . ?
N1 S2 C13 111.82(9) . . ?
N1 S2 C19 100.88(8) . . ?
C19 S2 C13 106.40(8) . . ?
S2 N1 S1 113.46(9) . . ?
C2 C1 S1 111.44(14) . . ?
C12 C1 S1 124.82(15) . . ?
C12 C1 C2 123.74(17) . . ?
C1 C2 C3 112.69(15) . . ?
C9 C2 C1 118.42(18) . . ?
C9 C2 C3 128.88(17) . . ?
C4 C3 C2 112.46(16) . . ?
C8 C3 C2 129.18(17) . . ?
C8 C3 C4 118.35(18) . . ?
C3 C4 S1 111.53(13) . . ?
C5 C4 S1 124.78(14) . . ?
C5 C4 C3 123.57(17) . . ?
C4 C5 H5 121.5 . . ?
C4 C5 C6 117.04(18) . . ?
C6 C5 H5 121.5 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.48(19) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.59(18) . . ?
C8 C7 H7 119.2 . . ?
C3 C8 H8 120.5 . . ?
C7 C8 C3 118.95(18) . . ?
C7 C8 H8 120.5 . . ?
C2 C9 H9 120.6 . . ?
C10 C9 C2 118.90(18) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.39(18) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.60(19) . . ?
C12 C11 H11 119.7 . . ?
C1 C12 C11 116.95(18) . . ?
C1 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
C14 C13 S2 120.09(14) . . ?
C14 C13 C18 122.16(18) . . ?
C18 C13 S2 117.70(15) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.61(19) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.45(19) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.43(19) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 120.9 . . ?
C17 C18 C13 118.14(19) . . ?
C17 C18 H18 120.9 . . ?
C20 C19 S2 120.86(14) . . ?
C24 C19 S2 116.42(13) . . ?
C24 C19 C20 122.66(17) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 118.04(17) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.42(18) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.49(19) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.39(19) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 121.0 . . ?
C23 C24 C19 117.99(18) . . ?
C23 C24 H24 121.0 . . ?

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 C1 C2 C3 -2.04(18) . . . . ?
S1 C1 C2 C9 179.42(13) . . . . ?
S1 C1 C12 C11 -179.62(15) . . . . ?
S1 C4 C5 C6 175.91(15) . . . . ?
S2 C13 C14 C15 -178.10(15) . . . . ?
S2 C13 C18 C17 178.01(14) . . . . ?
S2 C19 C20 C21 177.48(15) . . . . ?
S2 C19 C24 C23 -177.64(17) . . . . ?
O1 S2 N1 S1 70.20(13) . . . . ?
O1 S2 C13 C14 -163.49(15) . . . . ?
O1 S2 C13 C18 19.28(17) . . . . ?
O1 S2 C19 C20 161.04(15) . . . . ?
O1 S2 C19 C24 -21.82(18) . . . . ?
N1 S1 C1 C2 112.97(13) . . . . ?
N1 S1 C1 C12 -68.16(18) . . . . ?
N1 S1 C4 C3 -108.88(13) . . . . ?
N1 S1 C4 C5 74.90(18) . . . . ?
N1 S2 C13 C14 -31.52(18) . . . . ?
N1 S2 C13 C18 151.25(14) . . . . ?
N1 S2 C19 C20 34.65(17) . . . . ?
N1 S2 C19 C24 -148.21(15) . . . . ?
C1 S1 N1 S2 158.04(10) . . . . ?
C1 S1 C4 C3 -5.84(14) . . . . ?
C1 S1 C4 C5 177.94(17) . . . . ?
C1 C2 C3 C4 -2.4(2) . . . . ?
C1 C2 C3 C8 178.36(18) . . . . ?
C1 C2 C9 C10 -0.1(3) . . . . ?
C2 C1 C12 C11 -0.9(3) . . . . ?
C2 C3 C4 S1 5.73(19) . . . . ?
C2 C3 C4 C5 -177.99(17) . . . . ?
C2 C3 C8 C7 177.66(18) . . . . ?
C2 C9 C10 C11 0.0(3) . . . . ?
C3 C2 C9 C10 -178.35(17) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 S1 N1 S2 -106.46(11) . . . . ?
C4 S1 C1 C2 4.45(13) . . . . ?
C4 S1 C1 C12 -176.67(17) . . . . ?
C4 C3 C8 C7 -1.5(3) . . . . ?
C4 C5 C6 C7 -1.4(3) . . . . ?
C5 C6 C7 C8 1.2(3) . . . . ?
C6 C7 C8 C3 0.3(3) . . . . ?
C8 C3 C4 S1 -174.94(14) . . . . ?
C8 C3 C4 C5 1.3(3) . . . . ?
C9 C2 C3 C4 175.94(17) . . . . ?
C9 C2 C3 C8 -3.3(3) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C10 C11 C12 C1 0.8(3) . . . . ?
C12 C1 C2 C3 179.07(17) . . . . ?
C12 C1 C2 C9 0.5(3) . . . . ?
C13 S2 N1 S1 -56.06(12) . . . . ?
C13 S2 C19 C20 -82.16(17) . . . . ?
C13 S2 C19 C24 94.98(16) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C13 C18 C17 0.8(3) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 C13 -0.2(3) . . . . ?
C18 C13 C14 C15 -1.0(3) . . . . ?
C19 S2 N1 S1 -168.80(10) . . . . ?
C19 S2 C13 C14 77.73(16) . . . . ?
C19 S2 C13 C18 -99.50(15) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C19 C24 C23 -0.6(3) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 C19 0.1(3) . . . . ?
C24 C19 C20 C21 0.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/Et2O'
####################################################################### 
# 
# 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_1046_p21c
_database_code_depnum_ccdc_archive 'CCDC 2062173'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2020-07-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
zhen.li@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H16 N O S2, C F3 O3 S'
_chemical_formula_sum            'C20 H16 F3 N O4 S3'
_chemical_formula_weight         487.52
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8928(10)
_cell_length_b                   26.053(2)
_cell_length_c                   7.3295(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.374(3)
_cell_angle_gamma                90
_cell_volume                     2023.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.541
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  0.5414
_exptl_absorpt_correction_T_min  0.5181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0716 before and 0.0460 after correction.
The Ratio of minimum to maximum transmission is 0.9570.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0890
0.00 1.00 0.00 0.0310
0.00 -1.00 0.00 0.1010
-1.00 2.00 0.00 0.0910
1.00 -2.00 0.00 0.0790
-2.00 -2.00 -1.00 0.1050
2.00 2.00 1.00 0.0840
0.00 -2.00 -1.00 0.0820
0.00 2.00 1.00 0.0880
0.00 1.00 1.00 0.1110
-1.00 2.00 2.00 0.1200
2.00 -2.00 -1.00 0.0710
-2.00 2.00 1.00 0.0970
-1.00 1.00 2.00 0.1280
1.00 -2.00 2.00 0.1090
0.00 -1.00 2.00 0.1340
0.00 1.00 -2.00 0.0990
1.00 0.00 -2.00 0.0780
2.00 -2.00 1.00 0.0800
1.00 -1.00 0.00 0.0680
1.00 0.00 -1.00 0.0610
1.00 1.00 -2.00 0.0710
-1.00 -1.00 2.00 0.1440

_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.172
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            61810
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.626
_diffrn_reflns_theta_min         2.478
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture CuMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5337
_reflns_number_total             5697
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5697
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+1.4762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0743
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_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 0.35182(3) 0.66766(2) 0.20846(4) 0.01398(7) Uani 1 1 d . . . . .
S2 S 0.21453(3) 0.58112(2) 0.23614(4) 0.01490(7) Uani 1 1 d . . . . .
O1 O 0.38646(9) 0.68175(4) 0.40434(13) 0.02186(19) Uani 1 1 d . . . . .
N1 N 0.33128(10) 0.60876(4) 0.15915(16) 0.0176(2) Uani 1 1 d . . . . .
C1 C 0.22182(11) 0.70521(5) 0.09575(18) 0.0182(2) Uani 1 1 d . . . . .
H1A H 0.150790 0.698961 0.154006 0.027 Uiso 1 1 calc R U . . .
H1B H 0.197448 0.695952 -0.037338 0.027 Uiso 1 1 calc R U . . .
H1C H 0.244914 0.741618 0.107873 0.027 Uiso 1 1 calc R U . . .
C2 C 0.47625(11) 0.68013(4) 0.09863(17) 0.0144(2) Uani 1 1 d . . . . .
C3 C 0.59521(11) 0.68572(5) 0.21675(17) 0.0177(2) Uani 1 1 d . . . . .
H3 H 0.606345 0.683738 0.348999 0.021 Uiso 1 1 calc R U . . .
C4 C 0.69753(11) 0.69427(5) 0.13732(18) 0.0186(2) Uani 1 1 d . . . . .
H4 H 0.779958 0.697773 0.215068 0.022 Uiso 1 1 calc R U . . .
C5 C 0.67879(12) 0.69766(5) -0.05557(18) 0.0189(2) Uani 1 1 d . . . . .
H5 H 0.748643 0.704247 -0.109337 0.023 Uiso 1 1 calc R U . . .
C6 C 0.55916(12) 0.69155(5) -0.17202(18) 0.0199(2) Uani 1 1 d . . . . .
H6 H 0.548117 0.693677 -0.304219 0.024 Uiso 1 1 calc R U . . .
C7 C 0.45598(11) 0.68238(5) -0.09555(17) 0.0169(2) Uani 1 1 d . . . . .
H7 H 0.373990 0.677774 -0.173534 0.020 Uiso 1 1 calc R U . . .
C8 C 0.18511(11) 0.52673(4) 0.08805(17) 0.0156(2) Uani 1 1 d . . . . .
C9 C 0.23083(11) 0.48174(5) 0.18395(17) 0.0165(2) Uani 1 1 d . . . . .
C10 C 0.29263(11) 0.49111(5) 0.38141(17) 0.0166(2) Uani 1 1 d . . . . .
C11 C 0.29069(11) 0.54286(5) 0.43040(17) 0.0160(2) Uani 1 1 d . . . . .
C12 C 0.34297(12) 0.56160(5) 0.60760(18) 0.0202(2) Uani 1 1 d . . . . .
H12 H 0.338163 0.596962 0.636748 0.024 Uiso 1 1 calc R U . . .
C13 C 0.40296(13) 0.52640(6) 0.74146(19) 0.0232(3) Uani 1 1 d . . . . .
H13 H 0.441292 0.537811 0.864555 0.028 Uiso 1 1 calc R U . . .
C14 C 0.40737(13) 0.47464(6) 0.69683(19) 0.0235(3) Uani 1 1 d . . . . .
H14 H 0.449065 0.451217 0.790129 0.028 Uiso 1 1 calc R U . . .
C15 C 0.35198(12) 0.45651(5) 0.51839(19) 0.0212(2) Uani 1 1 d . . . . .
H15 H 0.354585 0.420983 0.490296 0.025 Uiso 1 1 calc R U . . .
C16 C 0.21258(13) 0.43574(5) 0.08566(19) 0.0214(2) Uani 1 1 d . . . . .
H16 H 0.242717 0.404451 0.146293 0.026 Uiso 1 1 calc R U . . .
C17 C 0.14963(13) 0.43598(5) -0.1028(2) 0.0231(3) Uani 1 1 d . . . . .
H17 H 0.136266 0.404511 -0.169900 0.028 Uiso 1 1 calc R U . . .
C18 C 0.10592(12) 0.48153(5) -0.19452(19) 0.0214(2) Uani 1 1 d . . . . .
H18 H 0.064060 0.480769 -0.323492 0.026 Uiso 1 1 calc R U . . .
C19 C 0.12293(11) 0.52817(5) -0.09924(18) 0.0183(2) Uani 1 1 d . . . . .
H19 H 0.093244 0.559498 -0.159967 0.022 Uiso 1 1 calc R U . . .
S3 S 1.04549(3) 0.65022(2) 0.53153(4) 0.01451(7) Uani 1 1 d . . . . .
F1 F 0.81586(7) 0.66455(4) 0.57864(12) 0.0322(2) Uani 1 1 d . . . . .
F2 F 0.94125(10) 0.72814(4) 0.66216(18) 0.0462(3) Uani 1 1 d . . . . .
F3 F 0.95998(8) 0.66039(4) 0.83528(12) 0.0357(2) Uani 1 1 d . . . . .
O2 O 1.02067(10) 0.59609(4) 0.53382(14) 0.0258(2) Uani 1 1 d . . . . .
O3 O 1.01029(9) 0.67408(4) 0.34984(13) 0.0238(2) Uani 1 1 d . . . . .
O4 O 1.16621(9) 0.66593(4) 0.64603(14) 0.0238(2) Uani 1 1 d . . . . .
C20 C 0.93545(12) 0.67750(6) 0.65800(19) 0.0227(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
S1 O1 1.4449(9) . ?
S1 N1 1.5807(11) . ?
S1 C1 1.7617(12) . ?
S1 C2 1.7594(12) . ?
S2 N1 1.6692(11) . ?
S2 C8 1.7687(12) . ?
S2 C11 1.7785(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.3895(16) . ?
C2 C7 1.3901(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3897(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.3837(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3918(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.3878(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.3980(16) . ?
C8 C19 1.3836(17) . ?
C9 C10 1.4686(17) . ?
C9 C16 1.3886(17) . ?
C10 C11 1.3966(17) . ?
C10 C15 1.3923(17) . ?
C11 C12 1.3810(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.3907(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.3902(19) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.3927(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.3923(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.3924(18) . ?
C19 H19 0.9500 . ?
S3 O2 1.4368(10) . ?
S3 O3 1.4389(10) . ?
S3 O4 1.4459(10) . ?
S3 C20 1.8207(13) . ?
F1 C20 1.3412(15) . ?
F2 C20 1.3209(17) . ?
F3 C20 1.3408(17) . ?

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
O1 S1 N1 117.68(6) . . ?
O1 S1 C1 108.77(6) . . ?
O1 S1 C2 110.85(6) . . ?
N1 S1 C1 112.09(6) . . ?
N1 S1 C2 99.08(6) . . ?
C2 S1 C1 107.68(6) . . ?
N1 S2 C8 100.50(5) . . ?
N1 S2 C11 105.17(6) . . ?
C8 S2 C11 91.54(6) . . ?
S1 N1 S2 114.84(6) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 S1 116.13(9) . . ?
C3 C2 C7 122.54(11) . . ?
C7 C2 S1 121.30(9) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.59(11) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.68(11) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.01(11) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.19(12) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 121.0 . . ?
C6 C7 C2 117.97(11) . . ?
C6 C7 H7 121.0 . . ?
C9 C8 S2 111.74(9) . . ?
C19 C8 S2 124.39(9) . . ?
C19 C8 C9 123.86(11) . . ?
C8 C9 C10 112.63(11) . . ?
C16 C9 C8 118.11(12) . . ?
C16 C9 C10 129.26(11) . . ?
C11 C10 C9 112.53(11) . . ?
C15 C10 C9 129.31(12) . . ?
C15 C10 C11 118.15(12) . . ?
C10 C11 S2 111.55(9) . . ?
C12 C11 S2 124.70(10) . . ?
C12 C11 C10 123.75(11) . . ?
C11 C12 H12 121.5 . . ?
C11 C12 C13 117.04(12) . . ?
C13 C12 H12 121.5 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.63(13) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.30(12) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 H15 120.4 . . ?
C14 C15 C10 119.11(12) . . ?
C14 C15 H15 120.4 . . ?
C9 C16 H16 120.4 . . ?
C9 C16 C17 119.29(12) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.18(12) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.70(12) . . ?
C19 C18 H18 119.7 . . ?
C8 C19 C18 116.86(12) . . ?
C8 C19 H19 121.6 . . ?
C18 C19 H19 121.6 . . ?
O2 S3 O3 115.10(6) . . ?
O2 S3 O4 114.80(6) . . ?
O2 S3 C20 103.26(7) . . ?
O3 S3 O4 115.26(6) . . ?
O3 S3 C20 103.70(6) . . ?
O4 S3 C20 102.21(6) . . ?
F1 C20 S3 111.64(9) . . ?
F2 C20 S3 111.60(10) . . ?
F2 C20 F1 107.32(12) . . ?
F2 C20 F3 108.18(12) . . ?
F3 C20 S3 110.89(9) . . ?
F3 C20 F1 107.01(11) . . ?

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 C2 C3 C4 178.33(10) . . . . ?
S1 C2 C7 C6 -178.97(9) . . . . ?
S2 C8 C9 C10 -0.70(13) . . . . ?
S2 C8 C9 C16 179.01(10) . . . . ?
S2 C8 C19 C18 -178.93(9) . . . . ?
S2 C11 C12 C13 -177.74(10) . . . . ?
O1 S1 N1 S2 62.01(9) . . . . ?
O1 S1 C2 C3 18.84(11) . . . . ?
O1 S1 C2 C7 -163.29(10) . . . . ?
N1 S1 C2 C3 -105.50(10) . . . . ?
N1 S1 C2 C7 72.36(11) . . . . ?
N1 S2 C8 C9 106.12(9) . . . . ?
N1 S2 C8 C19 -74.74(11) . . . . ?
N1 S2 C11 C10 -101.27(9) . . . . ?
N1 S2 C11 C12 78.06(12) . . . . ?
C1 S1 N1 S2 -65.21(9) . . . . ?
C1 S1 C2 C3 137.71(10) . . . . ?
C1 S1 C2 C7 -44.43(12) . . . . ?
C2 S1 N1 S2 -178.59(7) . . . . ?
C2 C3 C4 C5 0.82(19) . . . . ?
C3 C2 C7 C6 -1.24(18) . . . . ?
C3 C4 C5 C6 -1.4(2) . . . . ?
C4 C5 C6 C7 0.6(2) . . . . ?
C5 C6 C7 C2 0.69(19) . . . . ?
C7 C2 C3 C4 0.49(19) . . . . ?
C8 S2 N1 S1 159.85(7) . . . . ?
C8 S2 C11 C10 0.04(9) . . . . ?
C8 S2 C11 C12 179.37(11) . . . . ?
C8 C9 C10 C11 0.74(15) . . . . ?
C8 C9 C10 C15 -178.08(12) . . . . ?
C8 C9 C16 C17 -0.25(19) . . . . ?
C9 C8 C19 C18 0.11(18) . . . . ?
C9 C10 C11 S2 -0.44(13) . . . . ?
C9 C10 C11 C12 -179.78(11) . . . . ?
C9 C10 C15 C14 178.32(12) . . . . ?
C9 C16 C17 C18 0.7(2) . . . . ?
C10 C9 C16 C17 179.41(12) . . . . ?
C10 C11 C12 C13 1.51(19) . . . . ?
C11 S2 N1 S1 -105.64(7) . . . . ?
C11 S2 C8 C9 0.38(9) . . . . ?
C11 S2 C8 C19 179.53(11) . . . . ?
C11 C10 C15 C14 -0.44(18) . . . . ?
C11 C12 C13 C14 -0.97(19) . . . . ?
C12 C13 C14 C15 -0.2(2) . . . . ?
C13 C14 C15 C10 0.9(2) . . . . ?
C15 C10 C11 S2 178.53(10) . . . . ?
C15 C10 C11 C12 -0.81(19) . . . . ?
C16 C9 C10 C11 -178.93(13) . . . . ?
C16 C9 C10 C15 2.2(2) . . . . ?
C16 C17 C18 C19 -0.7(2) . . . . ?
C17 C18 C19 C8 0.30(19) . . . . ?
C19 C8 C9 C10 -179.85(11) . . . . ?
C19 C8 C9 C16 -0.14(18) . . . . ?
O2 S3 C20 F1 -56.99(11) . . . . ?
O2 S3 C20 F2 -177.09(10) . . . . ?
O2 S3 C20 F3 62.23(11) . . . . ?
O3 S3 C20 F1 63.41(11) . . . . ?
O3 S3 C20 F2 -56.69(11) . . . . ?
O3 S3 C20 F3 -177.37(10) . . . . ?
O4 S3 C20 F1 -176.45(10) . . . . ?
O4 S3 C20 F2 63.45(11) . . . . ?
O4 S3 C20 F3 -57.23(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/Et2O'
####################################################################### 
# 
# 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_0699_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2062175'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2019-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
'gonela.vijaykumar@uni-goettingen.de '
'cgolz@gwdg.de '
'malcara@gwdg.de '
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H18 N S, C F3 O3 S'
_chemical_formula_sum            'C26 H18 F3 N O3 S2'
_chemical_formula_weight         513.53
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   32.2922(19)
_cell_length_b                   8.2812(5)
_cell_length_c                   18.3803(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.542(2)
_cell_angle_gamma                90
_cell_volume                     4571.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.899
_cell_measurement_theta_min      2.549
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1089 before and 0.0390 after correction. The Ratio of minimum to maximum transmission is 0.9222. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24330
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.927
_diffrn_reflns_theta_min         2.268
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4869
_reflns_number_total             5458
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+6.8085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1003
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_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 0.69159(2) 0.63895(4) 0.51924(2) 0.02113(9) Uani 1 1 d . . . . .
N1 N 0.66211(4) 0.49084(15) 0.54303(8) 0.0245(3) Uani 1 1 d . . . . .
C1 C 0.73616(5) 0.53163(16) 0.50818(8) 0.0195(3) Uani 1 1 d . . . . .
C2 C 0.77623(5) 0.56123(17) 0.57059(8) 0.0214(3) Uani 1 1 d . . . . .
C3 C 0.77068(5) 0.67094(18) 0.62889(8) 0.0249(3) Uani 1 1 d . . . . .
C4 C 0.72619(5) 0.71475(18) 0.61132(9) 0.0250(3) Uani 1 1 d . . . . .
C5 C 0.71192(7) 0.8173(2) 0.65667(11) 0.0371(4) Uani 1 1 d . . . . .
H5 H 0.681311 0.842464 0.643364 0.044 Uiso 1 1 calc R . . . .
C6 C 0.74438(9) 0.8814(2) 0.72228(11) 0.0505(6) Uani 1 1 d . . . . .
H6 H 0.736029 0.950221 0.755945 0.061 Uiso 1 1 calc R . . . .
C7 C 0.78898(9) 0.8468(3) 0.73969(10) 0.0538(6) Uani 1 1 d . . . . .
H7 H 0.810713 0.897203 0.783628 0.065 Uiso 1 1 calc R . . . .
C8 C 0.80284(7) 0.7400(2) 0.69443(10) 0.0388(4) Uani 1 1 d . . . . .
H8 H 0.833476 0.714966 0.708025 0.047 Uiso 1 1 calc R . . . .
C9 C 0.81484(5) 0.49014(19) 0.56876(10) 0.0296(3) Uani 1 1 d . . . . .
H9 H 0.842608 0.506995 0.610218 0.036 Uiso 1 1 calc R . . . .
C10 C 0.81209(6) 0.3945(2) 0.50553(12) 0.0345(4) Uani 1 1 d . . . . .
H10 H 0.838337 0.344744 0.504304 0.041 Uiso 1 1 calc R . . . .
C11 C 0.77207(6) 0.36917(19) 0.44381(11) 0.0326(4) Uani 1 1 d . . . . .
H11 H 0.771462 0.303834 0.400945 0.039 Uiso 1 1 calc R . . . .
C12 C 0.73278(5) 0.43829(18) 0.44389(9) 0.0250(3) Uani 1 1 d . . . . .
H12 H 0.705135 0.422163 0.402022 0.030 Uiso 1 1 calc R . . . .
C13 C 0.61914(5) 0.50813(17) 0.50887(8) 0.0208(3) Uani 1 1 d . . . . .
C14 C 0.59768(5) 0.64005(17) 0.45227(9) 0.0210(3) Uani 1 1 d . . . . .
C15 C 0.58860(5) 0.78961(18) 0.47711(11) 0.0287(3) Uani 1 1 d . . . . .
H15 H 0.595057 0.809430 0.531076 0.034 Uiso 1 1 calc R . . . .
C16 C 0.56996(6) 0.9099(2) 0.42217(14) 0.0406(5) Uani 1 1 d . . . . .
H16 H 0.564053 1.013013 0.438899 0.049 Uiso 1 1 calc R . . . .
C17 C 0.55999(7) 0.8817(3) 0.34416(14) 0.0495(5) Uani 1 1 d . . . . .
H17 H 0.546446 0.963951 0.306967 0.059 Uiso 1 1 calc R . . . .
C18 C 0.56954(9) 0.7353(3) 0.31986(13) 0.0586(6) Uani 1 1 d . . . . .
H18 H 0.563052 0.716678 0.265790 0.070 Uiso 1 1 calc R . . . .
C19 C 0.58869(8) 0.6134(2) 0.37378(11) 0.0436(5) Uani 1 1 d . . . . .
H19 H 0.595564 0.512092 0.356677 0.052 Uiso 1 1 calc R . . . .
C20 C 0.59128(5) 0.38618(18) 0.52743(9) 0.0241(3) Uani 1 1 d . . . . .
C21 C 0.61058(6) 0.2705(2) 0.58530(10) 0.0338(4) Uani 1 1 d . . . . .
H21 H 0.641993 0.267729 0.611499 0.041 Uiso 1 1 calc R . . . .
C22 C 0.58412(7) 0.1596(2) 0.60471(11) 0.0397(4) Uani 1 1 d . . . . .
H22 H 0.597255 0.081882 0.644548 0.048 Uiso 1 1 calc R . . . .
C23 C 0.53823(6) 0.1631(2) 0.56542(12) 0.0375(4) Uani 1 1 d . . . . .
H23 H 0.519985 0.088363 0.579107 0.045 Uiso 1 1 calc R . . . .
C24 C 0.51894(6) 0.2742(2) 0.50673(12) 0.0352(4) Uani 1 1 d . . . . .
H24 H 0.487608 0.273880 0.479410 0.042 Uiso 1 1 calc R . . . .
C25 C 0.54530(5) 0.38667(19) 0.48747(10) 0.0280(3) Uani 1 1 d . . . . .
H25 H 0.531995 0.463481 0.447243 0.034 Uiso 1 1 calc R . . . .
S2 S 0.61896(2) 0.72857(5) 0.73116(2) 0.02731(10) Uani 1 1 d . . . . .
F1 F 0.54237(4) 0.57800(15) 0.69272(9) 0.0595(4) Uani 1 1 d . . . . .
F2 F 0.53668(5) 0.83471(17) 0.67290(10) 0.0736(5) Uani 1 1 d . . . . .
F3 F 0.55592(5) 0.74061(17) 0.78920(10) 0.0627(4) Uani 1 1 d . . . . .
O1 O 0.61686(8) 0.6841(3) 0.65530(11) 0.0820(7) Uani 1 1 d . . . . .
O2 O 0.63940(5) 0.6148(2) 0.79156(11) 0.0606(5) Uani 1 1 d . . . . .
O3 O 0.63098(5) 0.89272(17) 0.75128(8) 0.0453(3) Uani 1 1 d . . . . .
C26 C 0.56062(6) 0.7199(2) 0.72087(13) 0.0401(4) 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
S1 N1 1.7051(12) . ?
S1 C1 1.7657(15) . ?
S1 C4 1.7658(16) . ?
N1 C13 1.3040(19) . ?
C1 C2 1.4000(19) . ?
C1 C12 1.382(2) . ?
C2 C3 1.465(2) . ?
C2 C9 1.390(2) . ?
C3 C4 1.400(2) . ?
C3 C8 1.392(2) . ?
C4 C5 1.383(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.492(2) . ?
C13 C20 1.4735(19) . ?
C14 C15 1.388(2) . ?
C14 C19 1.381(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.369(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.366(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(2) . ?
C20 C25 1.394(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(2) . ?
C25 H25 0.9500 . ?
S2 O1 1.4195(15) . ?
S2 O2 1.4205(14) . ?
S2 O3 1.4248(14) . ?
S2 C26 1.824(2) . ?
F1 C26 1.331(2) . ?
F2 C26 1.333(2) . ?
F3 C26 1.330(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
N1 S1 C1 102.88(6) . . ?
N1 S1 C4 103.08(7) . . ?
C1 S1 C4 91.92(7) . . ?
C13 N1 S1 113.15(10) . . ?
C2 C1 S1 111.39(11) . . ?
C12 C1 S1 124.61(11) . . ?
C12 C1 C2 123.88(14) . . ?
C1 C2 C3 112.55(13) . . ?
C9 C2 C1 118.24(14) . . ?
C9 C2 C3 129.18(14) . . ?
C4 C3 C2 112.50(13) . . ?
C8 C3 C2 129.41(16) . . ?
C8 C3 C4 118.01(16) . . ?
C3 C4 S1 111.33(11) . . ?
C5 C4 S1 124.24(14) . . ?
C5 C4 C3 124.15(16) . . ?
C4 C5 H5 121.7 . . ?
C6 C5 C4 116.7(2) . . ?
C6 C5 H5 121.7 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.90(19) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.80(18) . . ?
C8 C7 H7 119.1 . . ?
C3 C8 C7 118.4(2) . . ?
C3 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C2 C9 H9 120.6 . . ?
C10 C9 C2 118.81(15) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.81(15) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.84(16) . . ?
C12 C11 H11 119.6 . . ?
C1 C12 C11 116.41(15) . . ?
C1 C12 H12 121.8 . . ?
C11 C12 H12 121.8 . . ?
N1 C13 C14 123.76(13) . . ?
N1 C13 C20 116.46(13) . . ?
C20 C13 C14 119.76(13) . . ?
C15 C14 C13 121.60(14) . . ?
C19 C14 C13 118.48(14) . . ?
C19 C14 C15 119.85(15) . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.25(17) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.76(18) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.95(18) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 119.74(19) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C13 120.44(14) . . ?
C25 C20 C13 119.92(14) . . ?
C25 C20 C21 119.63(14) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.33(17) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.50(17) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.61(16) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.13(17) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.76(16) . . ?
C24 C25 H25 120.1 . . ?
O1 S2 O2 115.89(14) . . ?
O1 S2 O3 114.36(11) . . ?
O1 S2 C26 102.29(12) . . ?
O2 S2 O3 115.21(10) . . ?
O2 S2 C26 102.76(9) . . ?
O3 S2 C26 103.70(9) . . ?
F1 C26 S2 111.58(14) . . ?
F1 C26 F2 107.82(16) . . ?
F2 C26 S2 111.50(15) . . ?
F3 C26 S2 111.62(14) . . ?
F3 C26 F1 107.04(17) . . ?
F3 C26 F2 107.04(18) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 800'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in NVH oil'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/Et2O'
####################################################################### 
# 
# 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_mo_1018_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2062174'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2020-06-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
zhen.li@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 N O S2, C F3 O3 S'
_chemical_formula_sum            'C25 H16 F3 N O4 S3'
_chemical_formula_weight         547.57
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.7343(9)
_cell_length_b                   11.6345(13)
_cell_length_c                   25.586(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.771(3)
_cell_angle_gamma                90
_cell_volume                     2290.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9308
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.576
_cell_measurement_theta_min      2.645
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_T_max  0.5796
_exptl_absorpt_correction_T_min  0.5358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0995 before and 0.0456 after correction.
The Ratio of minimum to maximum transmission is 0.9244.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            114032
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.651
_diffrn_reflns_theta_min         2.372
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture CuMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6192
_reflns_number_total             6453
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6453
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+1.4294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 S3A-O2A \\sim S3B-O2B
 with sigma of 0.02
 S3A-O4A \\sim S3B-O3B
 with sigma of 0.02
 S3A-O3A \\sim S3B-O4B
 with sigma of 0.02
 S3A-C25A \\sim S3B-C25B
 with sigma of 0.02
 O2A-O4A \\sim O2B-O3B
 with sigma of 0.04
 F3A-C25A \\sim F3B-C25B
 with sigma of 0.02
 O2A-C25A \\sim O2B-C25B
 with sigma of 0.04
 O4A-O3A \\sim O3B-O4B
 with sigma of 0.04
 F1A-C25A \\sim F2B-C25B
 with sigma of 0.02
 O3A-C25A \\sim O4B-C25B
 with sigma of 0.04
 F2A-C25A \\sim F1B-C25B
 with sigma of 0.02
 O2A-O3A \\sim O2B-O4B
 with sigma of 0.04
 O4A-C25A \\sim O3B-C25B
 with sigma of 0.04
 S3A-F3A \\sim S3B-F3B
 with sigma of 0.04
 F1A-F2A \\sim F2B-F1B
 with sigma of 0.04
 S3A-F1A \\sim S3B-F2B
 with sigma of 0.04
 S3A-F2A \\sim S3B-F1B
 with sigma of 0.04
 F3A-F1A \\sim F3B-F2B
 with sigma of 0.04
 F3A-F2A \\sim F3B-F1B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C25A \\sim C25B: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
4. Rigid body (RIGU) restrains
 S3B, F1B, F2B, F3B, O2B, O3B, O4B, C25B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(S3B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(O2B)=Sof(O3B)=Sof(O4B)=Sof(C25B)=1-
 FVAR(1)
 Sof(S3A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(C25A)=
 FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_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 0.62553(3) 0.55103(2) 0.31947(2) 0.01259(6) Uani 1 1 d . . . . .
S2 S 0.60348(3) 0.52763(2) 0.42411(2) 0.01487(7) Uani 1 1 d . . . . .
O1 O 0.75236(11) 0.55293(7) 0.28195(3) 0.01777(16) Uani 1 1 d . . . . .
N1 N 0.72816(12) 0.55465(9) 0.37681(4) 0.01542(18) Uani 1 1 d . . . . .
C1 C 0.47267(14) 0.43939(9) 0.31233(4) 0.01360(19) Uani 1 1 d . . . . .
C2 C 0.30424(14) 0.48394(9) 0.30396(4) 0.01408(19) Uani 1 1 d . . . . .
C3 C 0.30110(14) 0.61065(9) 0.30413(4) 0.01446(19) Uani 1 1 d . . . . .
C4 C 0.46714(14) 0.65941(9) 0.31132(4) 0.01431(19) Uani 1 1 d . . . . .
C5 C 0.49779(16) 0.77695(10) 0.31413(4) 0.0181(2) Uani 1 1 d . . . . .
H5 H 0.612386 0.807214 0.318771 0.022 Uiso 1 1 calc R U . . .
C6 C 0.35263(18) 0.84831(10) 0.30982(5) 0.0218(2) Uani 1 1 d . . . . .
H6 H 0.367542 0.929302 0.311753 0.026 Uiso 1 1 calc R U . . .
C7 C 0.18537(17) 0.80212(11) 0.30270(5) 0.0227(2) Uani 1 1 d . . . . .
H7 H 0.088118 0.852419 0.299904 0.027 Uiso 1 1 calc R U . . .
C8 C 0.15784(15) 0.68359(11) 0.29959(5) 0.0195(2) Uani 1 1 d . . . . .
H8 H 0.043328 0.653300 0.294465 0.023 Uiso 1 1 calc R U . . .
C9 C 0.16566(15) 0.40732(10) 0.29798(4) 0.0181(2) Uani 1 1 d . . . . .
H9 H 0.049556 0.434544 0.292001 0.022 Uiso 1 1 calc R U . . .
C10 C 0.20046(16) 0.28960(11) 0.30093(5) 0.0206(2) Uani 1 1 d . . . . .
H10 H 0.106438 0.236769 0.296685 0.025 Uiso 1 1 calc R U . . .
C11 C 0.36959(17) 0.24765(10) 0.30995(4) 0.0197(2) Uani 1 1 d . . . . .
H11 H 0.389028 0.167079 0.312036 0.024 Uiso 1 1 calc R U . . .
C12 C 0.51046(15) 0.32282(10) 0.31594(4) 0.0170(2) Uani 1 1 d . . . . .
H12 H 0.626546 0.295673 0.322172 0.020 Uiso 1 1 calc R U . . .
C13 C 0.73850(15) 0.44902(10) 0.47142(4) 0.0162(2) Uani 1 1 d . . . . .
C14 C 0.77311(15) 0.51140(10) 0.51822(4) 0.0169(2) Uani 1 1 d . . . . .
C15 C 0.69837(15) 0.62719(10) 0.51496(4) 0.0177(2) Uani 1 1 d . . . . .
C16 C 0.60668(15) 0.64950(10) 0.46589(4) 0.0175(2) Uani 1 1 d . . . . .
C17 C 0.51858(17) 0.75097(11) 0.45393(5) 0.0221(2) Uani 1 1 d . . . . .
H17 H 0.456108 0.763104 0.420486 0.027 Uiso 1 1 calc R U . . .
C18 C 0.52523(19) 0.83467(11) 0.49298(5) 0.0272(3) Uani 1 1 d . . . . .
H18 H 0.466905 0.905780 0.486164 0.033 Uiso 1 1 calc R U . . .
C19 C 0.61670(19) 0.81519(12) 0.54201(5) 0.0276(3) Uani 1 1 d . . . . .
H19 H 0.619647 0.873453 0.568094 0.033 Uiso 1 1 calc R U . . .
C20 C 0.70369(17) 0.71211(11) 0.55346(5) 0.0234(2) Uani 1 1 d . . . . .
H20 H 0.765653 0.699880 0.586968 0.028 Uiso 1 1 calc R U . . .
C21 C 0.86859(16) 0.45800(11) 0.56037(5) 0.0200(2) Uani 1 1 d . . . . .
H21 H 0.893799 0.497442 0.592745 0.024 Uiso 1 1 calc R U . . .
C22 C 0.92669(16) 0.34602(11) 0.55446(5) 0.0216(2) Uani 1 1 d . . . . .
H22 H 0.990684 0.308947 0.583314 0.026 Uiso 1 1 calc R U . . .
C23 C 0.89298(16) 0.28707(11) 0.50709(5) 0.0215(2) Uani 1 1 d . . . . .
H23 H 0.936444 0.211288 0.503897 0.026 Uiso 1 1 calc R U . . .
C24 C 0.79596(16) 0.33820(10) 0.46423(5) 0.0193(2) Uani 1 1 d . . . . .
H24 H 0.770818 0.298809 0.431834 0.023 Uiso 1 1 calc R U . . .
S3A S 0.84230(13) 0.07570(10) 0.34553(4) 0.01744(18) Uani 0.865(8) 1 d D . P A
1
F1A F 1.0431(4) 0.0108(2) 0.42946(10) 0.0538(6) Uani 0.865(8) 1 d D . P A 1
F2A F 0.7740(4) 0.02928(18) 0.44171(8) 0.0516(6) Uani 0.865(8) 1 d D . P A 1
F3A F 0.8609(6) -0.1175(2) 0.39901(18) 0.0431(8) Uani 0.865(8) 1 d D . P A 1
O2A O 0.8650(6) 0.1941(2) 0.36241(17) 0.0232(5) Uani 0.865(8) 1 d D . P A 1
O3A O 0.6673(2) 0.04401(15) 0.32711(8) 0.0333(4) Uani 0.865(8) 1 d D . P A 1
O4A O 0.9736(2) 0.03397(17) 0.31421(9) 0.0307(4) Uani 0.865(8) 1 d D . P A 1
C25A C 0.8811(4) -0.0038(2) 0.40689(9) 0.0294(4) Uani 0.865(8) 1 d D U P A 1
S3B S 0.8167(18) 0.0631(10) 0.3547(5) 0.045(2) Uani 0.135(8) 1 d D . P A 2
F1B F 0.867(3) 0.0168(11) 0.4535(5) 0.067(4) Uani 0.135(8) 1 d D . P A 2
F2B F 1.0872(17) -0.0170(15) 0.4135(8) 0.057(4) Uani 0.135(8) 1 d D . P A 2
F3B F 0.852(3) -0.1246(15) 0.4037(12) 0.038(4) Uani 0.135(8) 1 d D . P A 2
O2B O 0.879(4) 0.1783(16) 0.3676(13) 0.035(4) Uani 0.135(8) 1 d D . P A 2
O3B O 0.901(4) 0.016(2) 0.3119(5) 0.081(7) Uani 0.135(8) 1 d D . P A 2
O4B O 0.6397(17) 0.0454(12) 0.3546(14) 0.078(6) Uani 0.135(8) 1 d D . P A 2
C25B C 0.917(2) -0.0179(16) 0.4089(6) 0.0296(11) Uani 0.135(8) 1 d D U P 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 O1 1.4401(8) . ?
S1 N1 1.5968(10) . ?
S1 C1 1.7536(11) . ?
S1 C4 1.7558(11) . ?
S2 N1 1.6516(10) . ?
S2 C13 1.7714(12) . ?
S2 C16 1.7744(12) . ?
C1 C2 1.3984(15) . ?
C1 C12 1.3884(15) . ?
C2 C3 1.4744(15) . ?
C2 C9 1.3906(15) . ?
C3 C4 1.3991(15) . ?
C3 C8 1.3912(15) . ?
C4 C5 1.3885(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.3918(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.3957(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.3964(17) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.3964(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.3935(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.3936(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.4028(15) . ?
C13 C24 1.3821(16) . ?
C14 C15 1.4650(17) . ?
C14 C21 1.3907(16) . ?
C15 C16 1.4026(16) . ?
C15 C20 1.3929(16) . ?
C16 C17 1.3819(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.3923(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.3918(19) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.3913(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.3943(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.3978(17) . ?
C24 H24 0.9500 . ?
S3A O2A 1.449(2) . ?
S3A O3A 1.4355(17) . ?
S3A O4A 1.4395(17) . ?
S3A C25A 1.821(2) . ?
F1A C25A 1.337(3) . ?
F2A C25A 1.333(3) . ?
F3A C25A 1.345(3) . ?
S3B O2B 1.452(15) . ?
S3B O3B 1.437(12) . ?
S3B O4B 1.384(12) . ?
S3B C25B 1.787(13) . ?
F1B C25B 1.303(15) . ?
F2B C25B 1.313(15) . ?
F3B C25B 1.338(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
O1 S1 N1 107.65(5) . . ?
O1 S1 C1 116.05(5) . . ?
O1 S1 C4 115.07(5) . . ?
N1 S1 C1 112.52(5) . . ?
N1 S1 C4 111.51(5) . . ?
C1 S1 C4 93.70(5) . . ?
N1 S2 C13 104.56(5) . . ?
N1 S2 C16 108.39(5) . . ?
C13 S2 C16 91.68(5) . . ?
S1 N1 S2 113.28(6) . . ?
C2 C1 S1 110.44(8) . . ?
C12 C1 S1 125.55(9) . . ?
C12 C1 C2 123.98(10) . . ?
C1 C2 C3 112.68(9) . . ?
C9 C2 C1 118.36(10) . . ?
C9 C2 C3 128.94(10) . . ?
C4 C3 C2 112.99(9) . . ?
C8 C3 C2 128.53(10) . . ?
C8 C3 C4 118.45(10) . . ?
C3 C4 S1 110.16(8) . . ?
C5 C4 S1 125.99(9) . . ?
C5 C4 C3 123.77(10) . . ?
C4 C5 H5 121.6 . . ?
C4 C5 C6 116.82(11) . . ?
C6 C5 H5 121.6 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.69(11) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.44(11) . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C7 118.82(11) . . ?
C3 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C2 C9 H9 120.6 . . ?
C2 C9 C10 118.72(11) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.67(11) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.59(11) . . ?
C12 C11 H11 119.7 . . ?
C1 C12 C11 116.66(11) . . ?
C1 C12 H12 121.7 . . ?
C11 C12 H12 121.7 . . ?
C14 C13 S2 111.41(9) . . ?
C24 C13 S2 124.48(9) . . ?
C24 C13 C14 124.05(11) . . ?
C13 C14 C15 112.75(10) . . ?
C21 C14 C13 118.14(11) . . ?
C21 C14 C15 129.10(11) . . ?
C16 C15 C14 112.47(10) . . ?
C20 C15 C14 128.94(11) . . ?
C20 C15 C16 118.56(11) . . ?
C15 C16 S2 111.50(9) . . ?
C17 C16 S2 124.93(9) . . ?
C17 C16 C15 123.36(11) . . ?
C16 C17 H17 121.4 . . ?
C16 C17 C18 117.18(12) . . ?
C18 C17 H17 121.4 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.68(12) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.32(12) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 H20 120.6 . . ?
C19 C20 C15 118.89(12) . . ?
C19 C20 H20 120.6 . . ?
C14 C21 H21 120.5 . . ?
C14 C21 C22 119.10(11) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.39(11) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.75(12) . . ?
C24 C23 H23 119.6 . . ?
C13 C24 C23 116.56(11) . . ?
C13 C24 H24 121.7 . . ?
C23 C24 H24 121.7 . . ?
O2A S3A C25A 102.79(18) . . ?
O3A S3A O2A 115.08(19) . . ?
O3A S3A O4A 115.14(12) . . ?
O3A S3A C25A 102.77(11) . . ?
O4A S3A O2A 114.6(2) . . ?
O4A S3A C25A 104.14(13) . . ?
F1A C25A S3A 111.99(18) . . ?
F1A C25A F3A 106.2(3) . . ?
F2A C25A S3A 111.71(15) . . ?
F2A C25A F1A 107.0(2) . . ?
F2A C25A F3A 108.2(3) . . ?
F3A C25A S3A 111.3(2) . . ?
O2B S3B C25B 101.7(13) . . ?
O3B S3B O2B 110.9(16) . . ?
O3B S3B C25B 101.4(9) . . ?
O4B S3B O2B 116.3(15) . . ?
O4B S3B O3B 117.8(13) . . ?
O4B S3B C25B 105.9(10) . . ?
F1B C25B S3B 112.0(11) . . ?
F1B C25B F2B 107.6(14) . . ?
F1B C25B F3B 103.7(17) . . ?
F2B C25B S3B 114.6(13) . . ?
F2B C25B F3B 112.1(16) . . ?
F3B C25B S3B 106.4(14) . . ?

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 C1 C2 C3 -0.74(11) . . . . ?
S1 C1 C2 C9 -179.32(8) . . . . ?
S1 C1 C12 C11 178.88(8) . . . . ?
S1 C4 C5 C6 -175.99(8) . . . . ?
S2 C13 C14 C15 -3.49(12) . . . . ?
S2 C13 C14 C21 175.99(9) . . . . ?
S2 C13 C24 C23 -176.21(9) . . . . ?
S2 C16 C17 C18 175.30(10) . . . . ?
O1 S1 N1 S2 -168.78(6) . . . . ?
O1 S1 C1 C2 -120.35(8) . . . . ?
O1 S1 C1 C12 61.48(11) . . . . ?
O1 S1 C4 C3 121.97(8) . . . . ?
O1 S1 C4 C5 -61.13(11) . . . . ?
N1 S1 C1 C2 115.05(8) . . . . ?
N1 S1 C1 C12 -63.12(11) . . . . ?
N1 S1 C4 C3 -115.08(8) . . . . ?
N1 S1 C4 C5 61.82(11) . . . . ?
N1 S2 C13 C14 113.54(9) . . . . ?
N1 S2 C13 C24 -69.34(11) . . . . ?
N1 S2 C16 C15 -109.55(9) . . . . ?
N1 S2 C16 C17 75.54(11) . . . . ?
C1 S1 N1 S2 -39.67(8) . . . . ?
C1 S1 C4 C3 0.90(8) . . . . ?
C1 S1 C4 C5 177.80(10) . . . . ?
C1 C2 C3 C4 1.46(13) . . . . ?
C1 C2 C3 C8 -176.65(11) . . . . ?
C1 C2 C9 C10 0.43(16) . . . . ?
C2 C1 C12 C11 0.95(16) . . . . ?
C2 C3 C4 S1 -1.47(11) . . . . ?
C2 C3 C4 C5 -178.45(10) . . . . ?
C2 C3 C8 C7 177.65(11) . . . . ?
C2 C9 C10 C11 0.35(17) . . . . ?
C3 C2 C9 C10 -177.88(11) . . . . ?
C3 C4 C5 C6 0.51(17) . . . . ?
C4 S1 N1 S2 64.12(7) . . . . ?
C4 S1 C1 C2 -0.07(8) . . . . ?
C4 S1 C1 C12 -178.24(10) . . . . ?
C4 C3 C8 C7 -0.37(16) . . . . ?
C4 C5 C6 C7 -0.40(17) . . . . ?
C5 C6 C7 C8 -0.09(18) . . . . ?
C6 C7 C8 C3 0.48(18) . . . . ?
C8 C3 C4 S1 176.86(8) . . . . ?
C8 C3 C4 C5 -0.13(16) . . . . ?
C9 C2 C3 C4 179.85(11) . . . . ?
C9 C2 C3 C8 1.74(19) . . . . ?
C9 C10 C11 C12 -0.51(18) . . . . ?
C10 C11 C12 C1 -0.13(16) . . . . ?
C12 C1 C2 C3 177.46(10) . . . . ?
C12 C1 C2 C9 -1.12(16) . . . . ?
C13 S2 N1 S1 143.99(6) . . . . ?
C13 S2 C16 C15 -3.60(9) . . . . ?
C13 S2 C16 C17 -178.51(11) . . . . ?
C13 C14 C15 C16 0.78(14) . . . . ?
C13 C14 C15 C20 178.95(12) . . . . ?
C13 C14 C21 C22 0.44(17) . . . . ?
C14 C13 C24 C23 0.55(17) . . . . ?
C14 C15 C16 S2 2.28(12) . . . . ?
C14 C15 C16 C17 177.28(11) . . . . ?
C14 C15 C20 C19 -177.46(12) . . . . ?
C14 C21 C22 C23 0.80(18) . . . . ?
C15 C14 C21 C22 179.82(11) . . . . ?
C15 C16 C17 C18 0.98(18) . . . . ?
C16 S2 N1 S1 -119.21(6) . . . . ?
C16 S2 C13 C14 4.04(9) . . . . ?
C16 S2 C13 C24 -178.84(11) . . . . ?
C16 C15 C20 C19 0.61(18) . . . . ?
C16 C17 C18 C19 -0.4(2) . . . . ?
C17 C18 C19 C20 0.0(2) . . . . ?
C18 C19 C20 C15 -0.1(2) . . . . ?
C20 C15 C16 S2 -176.10(9) . . . . ?
C20 C15 C16 C17 -1.10(18) . . . . ?
C21 C14 C15 C16 -178.63(12) . . . . ?
C21 C14 C15 C20 -0.5(2) . . . . ?
C21 C22 C23 C24 -1.41(19) . . . . ?
C22 C23 C24 C13 0.72(18) . . . . ?
C24 C13 C14 C15 179.38(11) . . . . ?
C24 C13 C14 C21 -1.14(17) . . . . ?
O2A S3A C25A F1A -62.9(3) . . . . ?
O2A S3A C25A F2A 57.2(3) . . . . ?
O2A S3A C25A F3A 178.4(3) . . . . ?
O3A S3A C25A F1A 177.33(19) . . . . ?
O3A S3A C25A F2A -62.6(2) . . . . ?
O3A S3A C25A F3A 58.5(3) . . . . ?
O4A S3A C25A F1A 56.9(2) . . . . ?
O4A S3A C25A F2A 176.98(18) . . . . ?
O4A S3A C25A F3A -61.9(3) . . . . ?
O2B S3B C25B F1B 61(2) . . . . ?
O2B S3B C25B F2B -62(2) . . . . ?
O2B S3B C25B F3B 174(2) . . . . ?
O3B S3B C25B F1B 175.5(16) . . . . ?
O3B S3B C25B F2B 52.6(17) . . . . ?
O3B S3B C25B F3B -71.9(17) . . . . ?
O4B S3B C25B F1B -60.9(17) . . . . ?
O4B S3B C25B F2B 176.2(14) . . . . ?
O4B S3B C25B F3B 51.7(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/Et2O'
####################################################################### 
# 
# 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_0971_p-1
_database_code_depnum_ccdc_archive 'CCDC 2063033'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2020-02-24
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
'gonela.vijaykumar@uni-goettingen.de '
'cgolz@gwdg.de '
'malcara@gwdg.de '
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H27 N3 O2'
_chemical_formula_sum            'C27 H27 N3 O2'
_chemical_formula_weight         425.51
_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'
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'

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

_cell_length_a                   10.1835(13)
_cell_length_b                   10.1873(12)
_cell_length_c                   12.0324(13)
_cell_angle_alpha                73.061(4)
_cell_angle_beta                 85.268(5)
_cell_angle_gamma                71.102(4)
_cell_volume                     1129.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7017
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.310
_cell_measurement_theta_min      2.201
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.8879
_exptl_absorpt_correction_T_min  0.8665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0774 before and 0.0505 after correction.
The Ratio of minimum to maximum transmission is 0.9761.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             452
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 -1.00 1.00 0.0670
2.00 0.00 1.00 0.0790
-2.00 0.00 -1.00 0.0610
-1.00 1.00 -2.00 0.0740
0.00 -1.00 2.00 0.1010
0.00 1.00 -2.00 0.0760
2.00 0.00 -1.00 0.1100
-2.00 0.00 1.00 0.0460
-2.00 1.00 0.00 0.0610
-1.00 0.00 1.00 0.0550
-2.00 2.00 -1.00 0.0660
1.00 -1.00 0.00 0.0930
2.00 -2.00 -1.00 0.0840
1.00 -2.00 0.00 0.0990
0.00 -2.00 -1.00 0.0730
0.00 -1.00 -1.00 0.0720
0.00 1.00 1.00 0.0740
0.00 1.00 2.00 0.0730
0.00 1.00 0.00 0.0760
0.00 0.00 -1.00 0.0800
0.00 0.00 1.00 0.0880
-1.00 -2.00 -2.00 0.0640
1.00 2.00 2.00 0.0810
1.00 2.00 0.00 0.0740
2.00 1.00 1.00 0.0890
1.00 1.00 -1.00 0.0880
2.00 1.00 0.00 0.0900

_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.155
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            53011
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.351
_diffrn_reflns_theta_min         2.114
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture CuMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5041
_reflns_number_total             5631
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0056(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.038
_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)+(0.0422P)²+0.4503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1001
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O -0.00985(9) 0.74327(9) -0.05326(7) 0.03032(19) Uani 1 1 d . . . . .
O2 O 0.40144(9) -0.19676(8) 0.93742(7) 0.02825(18) Uani 1 1 d . . . . .
N1 N 0.22039(9) 0.16009(9) 0.65887(8) 0.01977(18) Uani 1 1 d . . . . .
N2 N 0.30771(9) 0.06297(9) 0.75452(8) 0.01918(18) Uani 1 1 d . . . . .
N3 N 0.42935(9) 0.18435(9) 0.56376(7) 0.01815(17) Uani 1 1 d . . . . .
C1 C -0.14931(12) 0.75770(13) -0.07859(11) 0.0303(3) Uani 1 1 d . . . . .
H1A H -0.155912 0.662725 -0.075101 0.045 Uiso 1 1 calc R U . . .
H1B H -0.175962 0.823292 -0.156609 0.045 Uiso 1 1 calc R U . . .
H1C H -0.211714 0.796984 -0.021441 0.045 Uiso 1 1 calc R U . . .
C2 C 0.04587(11) 0.65212(11) 0.05146(9) 0.0226(2) Uani 1 1 d . . . . .
C3 C -0.02894(11) 0.58797(12) 0.14079(10) 0.0241(2) Uani 1 1 d . . . . .
H3 H -0.125141 0.604926 0.130569 0.029 Uiso 1 1 calc R U . . .
C4 C 0.03768(11) 0.49913(12) 0.24485(9) 0.0228(2) Uani 1 1 d . . . . .
H4 H -0.014337 0.456863 0.305725 0.027 Uiso 1 1 calc R U . . .
C5 C 0.17954(10) 0.47042(11) 0.26213(9) 0.0192(2) Uani 1 1 d . . . . .
C6 C 0.25230(11) 0.53582(11) 0.17016(9) 0.0205(2) Uani 1 1 d . . . . .
H6 H 0.348962 0.517480 0.179241 0.025 Uiso 1 1 calc R U . . .
C7 C 0.18701(11) 0.62606(11) 0.06692(9) 0.0225(2) Uani 1 1 d . . . . .
H7 H 0.238265 0.670299 0.006523 0.027 Uiso 1 1 calc R U . . .
C8 C 0.25472(10) 0.37588(11) 0.36928(9) 0.0201(2) Uani 1 1 d . . . . .
H8 H 0.352877 0.353084 0.367784 0.024 Uiso 1 1 calc R U . . .
C9 C 0.20006(10) 0.31781(11) 0.46953(9) 0.0202(2) Uani 1 1 d . . . . .
H9 H 0.101970 0.341067 0.474388 0.024 Uiso 1 1 calc R U . . .
C10 C 0.28381(10) 0.22082(11) 0.57132(9) 0.01859(19) Uani 1 1 d . . . . .
C11 C 0.21944(11) 0.02805(12) 0.85396(9) 0.0228(2) Uani 1 1 d . . . . .
H11A H 0.160547 -0.024416 0.836823 0.027 Uiso 1 1 calc R U . . .
H11B H 0.158157 0.117879 0.870284 0.027 Uiso 1 1 calc R U . . .
C12 C 0.31296(12) -0.06555(12) 0.95807(10) 0.0262(2) Uani 1 1 d . . . . .
H12A H 0.370347 -0.011513 0.975066 0.031 Uiso 1 1 calc R U . . .
H12B H 0.255250 -0.088438 1.026814 0.031 Uiso 1 1 calc R U . . .
C13 C 0.48261(12) -0.16630(12) 0.83641(10) 0.0270(2) Uani 1 1 d . . . . .
H13A H 0.540672 -0.258320 0.821697 0.032 Uiso 1 1 calc R U . . .
H13B H 0.545388 -0.115963 0.850362 0.032 Uiso 1 1 calc R U . . .
C14 C 0.39254(11) -0.07322(11) 0.73037(9) 0.0223(2) Uani 1 1 d . . . . .
H14A H 0.451400 -0.052918 0.661917 0.027 Uiso 1 1 calc R U . . .
H14B H 0.331783 -0.124023 0.713620 0.027 Uiso 1 1 calc R U . . .
C15 C 0.49700(10) 0.23232(10) 0.61939(8) 0.01677(19) Uani 1 1 d . . . . .
C16 C 0.65074(10) 0.16824(10) 0.62648(8) 0.01723(19) Uani 1 1 d . . . . .
C17 C 0.73284(11) 0.23309(11) 0.66515(9) 0.0205(2) Uani 1 1 d . . . . .
H17 H 0.690066 0.319456 0.687160 0.025 Uiso 1 1 calc R U . . .
C18 C 0.87635(11) 0.17255(12) 0.67172(10) 0.0241(2) Uani 1 1 d . . . . .
H18 H 0.931376 0.217972 0.697326 0.029 Uiso 1 1 calc R U . . .
C19 C 0.93924(11) 0.04550(13) 0.64078(10) 0.0262(2) Uani 1 1 d . . . . .
H19 H 1.037339 0.003578 0.645602 0.031 Uiso 1 1 calc R U . . .
C20 C 0.85835(11) -0.02036(12) 0.60269(10) 0.0253(2) Uani 1 1 d . . . . .
H20 H 0.901468 -0.107583 0.581995 0.030 Uiso 1 1 calc R U . . .
C21 C 0.71523(10) 0.04066(11) 0.59481(9) 0.0206(2) Uani 1 1 d . . . . .
H21 H 0.660739 -0.004208 0.567839 0.025 Uiso 1 1 calc R U . . .
C22 C 0.42940(10) 0.34989(11) 0.67636(9) 0.01748(19) Uani 1 1 d . . . . .
C23 C 0.44294(10) 0.32667(11) 0.79569(9) 0.0206(2) Uani 1 1 d . . . . .
H23 H 0.494819 0.234203 0.842664 0.025 Uiso 1 1 calc R U . . .
C24 C 0.38084(11) 0.43824(12) 0.84600(9) 0.0226(2) Uani 1 1 d . . . . .
H24 H 0.389866 0.421774 0.927287 0.027 Uiso 1 1 calc R U . . .
C25 C 0.30535(12) 0.57427(12) 0.77734(10) 0.0248(2) Uani 1 1 d . . . . .
H25 H 0.262466 0.650296 0.811928 0.030 Uiso 1 1 calc R U . . .
C26 C 0.29275(12) 0.59883(11) 0.65834(10) 0.0247(2) Uani 1 1 d . . . . .
H26 H 0.242182 0.691856 0.611372 0.030 Uiso 1 1 calc R U . . .
C27 C 0.35438(11) 0.48681(11) 0.60809(9) 0.0215(2) Uani 1 1 d . . . . .
H27 H 0.345331 0.503631 0.526752 0.026 Uiso 1 1 calc R U . . .


_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
O1 C1 1.4288(14) . ?
O1 C2 1.3664(13) . ?
O2 C12 1.4272(13) . ?
O2 C13 1.4273(14) . ?
N1 N2 1.4247(12) . ?
N1 C10 1.2947(14) . ?
N2 C11 1.4656(13) . ?
N2 C14 1.4740(13) . ?
N3 C10 1.4084(12) . ?
N3 C15 1.2831(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.3931(15) . ?
C2 C7 1.3925(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.3890(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.3986(14) . ?
C5 C6 1.4045(14) . ?
C5 C8 1.4620(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.3803(15) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.3422(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.4578(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5159(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5143(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.4873(13) . ?
C15 C22 1.4982(13) . ?
C16 C17 1.3975(13) . ?
C16 C21 1.4001(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.3889(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.3887(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.3923(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.3861(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.3966(14) . ?
C22 C27 1.3963(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.3894(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.3934(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.3893(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.3918(15) . ?
C27 H27 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 O1 C1 117.38(9) . . ?
C12 O2 C13 110.35(8) . . ?
C10 N1 N2 115.15(8) . . ?
N1 N2 C11 108.24(8) . . ?
N1 N2 C14 112.67(8) . . ?
C11 N2 C14 108.15(8) . . ?
C15 N3 C10 120.66(9) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.50(10) . . ?
O1 C2 C7 115.72(10) . . ?
C7 C2 C3 119.77(10) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.73(10) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.56(10) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 117.35(9) . . ?
C4 C5 C8 123.59(9) . . ?
C6 C5 C8 119.06(9) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.71(10) . . ?
C7 C6 H6 119.1 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.86(10) . . ?
C6 C7 H7 120.1 . . ?
C5 C8 H8 116.5 . . ?
C9 C8 C5 127.03(9) . . ?
C9 C8 H8 116.5 . . ?
C8 C9 H9 118.4 . . ?
C8 C9 C10 123.23(9) . . ?
C10 C9 H9 118.4 . . ?
N1 C10 N3 123.50(9) . . ?
N1 C10 C9 117.50(9) . . ?
N3 C10 C9 118.50(9) . . ?
N2 C11 H11A 110.1 . . ?
N2 C11 H11B 110.1 . . ?
N2 C11 C12 108.06(9) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
O2 C12 C11 111.29(9) . . ?
O2 C12 H12A 109.4 . . ?
O2 C12 H12B 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
O2 C13 H13A 109.3 . . ?
O2 C13 H13B 109.3 . . ?
O2 C13 C14 111.79(9) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
N2 C14 C13 108.09(9) . . ?
N2 C14 H14A 110.1 . . ?
N2 C14 H14B 110.1 . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
N3 C15 C16 117.97(9) . . ?
N3 C15 C22 123.47(9) . . ?
C16 C15 C22 118.56(8) . . ?
C17 C16 C15 120.97(9) . . ?
C17 C16 C21 119.01(9) . . ?
C21 C16 C15 120.02(9) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.67(10) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.87(10) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.92(10) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.35(10) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.18(9) . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C15 121.47(9) . . ?
C27 C22 C15 119.23(9) . . ?
C27 C22 C23 119.28(9) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.27(10) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.07(10) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.06(10) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.85(10) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.47(10) . . ?
C26 C27 H27 119.8 . . ?

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
O1 C2 C3 C4 -178.69(10) . . . . ?
O1 C2 C7 C6 179.74(9) . . . . ?
O2 C13 C14 N2 59.12(11) . . . . ?
N1 N2 C11 C12 -175.51(8) . . . . ?
N1 N2 C14 C13 178.94(8) . . . . ?
N2 N1 C10 N3 6.43(14) . . . . ?
N2 N1 C10 C9 178.13(8) . . . . ?
N2 C11 C12 O2 -60.42(11) . . . . ?
N3 C15 C16 C17 167.35(9) . . . . ?
N3 C15 C16 C21 -13.01(14) . . . . ?
N3 C15 C22 C23 120.20(11) . . . . ?
N3 C15 C22 C27 -61.58(13) . . . . ?
C1 O1 C2 C3 -9.04(16) . . . . ?
C1 O1 C2 C7 171.87(9) . . . . ?
C2 C3 C4 C5 -0.87(16) . . . . ?
C3 C2 C7 C6 0.60(15) . . . . ?
C3 C4 C5 C6 0.39(15) . . . . ?
C3 C4 C5 C8 -178.97(10) . . . . ?
C4 C5 C6 C7 0.59(15) . . . . ?
C4 C5 C8 C9 -8.62(17) . . . . ?
C5 C6 C7 C2 -1.09(15) . . . . ?
C5 C8 C9 C10 178.10(9) . . . . ?
C6 C5 C8 C9 172.03(10) . . . . ?
C7 C2 C3 C4 0.36(16) . . . . ?
C8 C5 C6 C7 179.98(9) . . . . ?
C8 C9 C10 N1 -173.11(10) . . . . ?
C8 C9 C10 N3 -0.99(15) . . . . ?
C10 N1 N2 C11 168.13(8) . . . . ?
C10 N1 N2 C14 -72.32(11) . . . . ?
C10 N3 C15 C16 168.43(8) . . . . ?
C10 N3 C15 C22 -12.13(14) . . . . ?
C11 N2 C14 C13 -61.46(10) . . . . ?
C12 O2 C13 C14 -56.82(12) . . . . ?
C13 O2 C12 C11 57.23(12) . . . . ?
C14 N2 C11 C12 62.14(10) . . . . ?
C15 N3 C10 N1 -78.44(13) . . . . ?
C15 N3 C10 C9 109.94(11) . . . . ?
C15 C16 C17 C18 179.90(9) . . . . ?
C15 C16 C21 C20 -179.19(9) . . . . ?
C15 C22 C23 C24 179.04(9) . . . . ?
C15 C22 C27 C26 -178.75(9) . . . . ?
C16 C15 C22 C23 -60.36(12) . . . . ?
C16 C15 C22 C27 117.85(10) . . . . ?
C16 C17 C18 C19 -0.67(16) . . . . ?
C17 C16 C21 C20 0.45(15) . . . . ?
C17 C18 C19 C20 0.35(17) . . . . ?
C18 C19 C20 C21 0.37(17) . . . . ?
C19 C20 C21 C16 -0.78(17) . . . . ?
C21 C16 C17 C18 0.27(15) . . . . ?
C22 C15 C16 C17 -12.12(14) . . . . ?
C22 C15 C16 C21 167.52(9) . . . . ?
C22 C23 C24 C25 -0.38(15) . . . . ?
C23 C22 C27 C26 -0.49(15) . . . . ?
C23 C24 C25 C26 -0.39(16) . . . . ?
C24 C25 C26 C27 0.72(17) . . . . ?
C25 C26 C27 C22 -0.28(16) . . . . ?
C27 C22 C23 C24 0.82(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM and diethylether'
####################################################################### 
# 
# 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_0800_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2063032'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2019-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
'gonela.vijaykumar@uni-goettingen.de '
'cgolz@gwdg.de '
'malcara@gwdg.de '
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H14 N2 O S'
_chemical_formula_sum            'C20 H14 N2 O S'
_chemical_formula_weight         330.39
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5809(8)
_cell_length_b                   9.1772(7)
_cell_length_c                   10.4716(9)
_cell_angle_alpha                103.021(4)
_cell_angle_beta                 93.915(4)
_cell_angle_gamma                96.530(3)
_cell_volume                     794.44(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      29.600
_cell_measurement_theta_min      2.400
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.7353
_exptl_absorpt_correction_T_min  0.7132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1224 before and 0.0440 after correction. The Ratio of minimum to maximum transmission is 0.9699. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26461
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.634
_diffrn_reflns_theta_min         2.298
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4039
_reflns_number_total             4469
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+0.3461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0876
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_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 0.28555(3) 0.23412(3) 0.63171(3) 0.02345(8) Uani 1 1 d . . . . .
O1 O 0.51864(9) 0.40832(9) 0.80153(7) 0.02197(16) Uani 1 1 d . . . . .
N1 N 0.43445(12) 0.18441(11) 0.84779(10) 0.0256(2) Uani 1 1 d . . . . .
N2 N 0.29104(11) 0.40837(10) 0.60219(9) 0.02149(18) Uani 1 1 d . . . . .
C1 C 0.41770(13) 0.27707(12) 0.77260(11) 0.0215(2) Uani 1 1 d . . . . .
C2 C 0.61308(13) 0.39575(13) 0.91002(10) 0.0221(2) Uani 1 1 d . . . . .
C3 C 0.56304(14) 0.25845(13) 0.93847(11) 0.0240(2) Uani 1 1 d . . . . .
C4 C 0.64060(16) 0.21664(15) 1.04354(12) 0.0305(3) Uani 1 1 d . . . . .
H4 H 0.608306 0.123654 1.065649 0.037 Uiso 1 1 calc R . . . .
C5 C 0.76655(16) 0.31651(16) 1.11408(12) 0.0330(3) Uani 1 1 d . . . . .
H5 H 0.822008 0.291104 1.185942 0.040 Uiso 1 1 calc R . . . .
C6 C 0.81455(15) 0.45415(16) 1.08239(12) 0.0317(3) Uani 1 1 d . . . . .
H6 H 0.901902 0.519354 1.133117 0.038 Uiso 1 1 calc R . . . .
C7 C 0.73770(14) 0.49776(14) 0.97867(12) 0.0272(2) Uani 1 1 d . . . . .
H7 H 0.768788 0.591062 0.956705 0.033 Uiso 1 1 calc R . . . .
C8 C 0.24211(12) 0.41805(12) 0.48544(10) 0.01835(19) Uani 1 1 d . . . . .
C9 C 0.18404(12) 0.28618(11) 0.37343(10) 0.01832(19) Uani 1 1 d . . . . .
C10 C 0.26808(13) 0.25906(13) 0.26241(11) 0.0234(2) Uani 1 1 d . . . . .
H10 H 0.358692 0.326542 0.257211 0.028 Uiso 1 1 calc R . . . .
C11 C 0.21908(16) 0.13363(14) 0.15992(12) 0.0295(3) Uani 1 1 d . . . . .
H11 H 0.277543 0.114193 0.085465 0.035 Uiso 1 1 calc R . . . .
C12 C 0.08514(17) 0.03665(13) 0.16590(12) 0.0307(3) Uani 1 1 d . . . . .
H12 H 0.052395 -0.049636 0.095941 0.037 Uiso 1 1 calc R . . . .
C13 C -0.00104(15) 0.06546(13) 0.27382(12) 0.0290(2) Uani 1 1 d . . . . .
H13 H -0.094546 0.000433 0.276511 0.035 Uiso 1 1 calc R . . . .
C14 C 0.04874(13) 0.18927(13) 0.37836(11) 0.0231(2) Uani 1 1 d . . . . .
H14 H -0.009577 0.207582 0.452977 0.028 Uiso 1 1 calc R . . . .
C15 C 0.24971(12) 0.57185(12) 0.46149(10) 0.01891(19) Uani 1 1 d . . . . .
C16 C 0.16558(13) 0.59647(12) 0.35110(11) 0.0221(2) Uani 1 1 d . . . . .
H16 H 0.100644 0.514705 0.292307 0.027 Uiso 1 1 calc R . . . .
C17 C 0.17619(14) 0.73987(13) 0.32663(11) 0.0253(2) Uani 1 1 d . . . . .
H17 H 0.118646 0.755628 0.251232 0.030 Uiso 1 1 calc R . . . .
C18 C 0.27056(14) 0.85994(13) 0.41200(12) 0.0255(2) Uani 1 1 d . . . . .
H18 H 0.279458 0.957493 0.394339 0.031 Uiso 1 1 calc R . . . .
C19 C 0.35212(14) 0.83682(13) 0.52363(12) 0.0261(2) Uani 1 1 d . . . . .
H19 H 0.415430 0.919266 0.583002 0.031 Uiso 1 1 calc R . . . .
C20 C 0.34161(13) 0.69446(13) 0.54875(11) 0.0231(2) Uani 1 1 d . . . . .
H20 H 0.397054 0.679877 0.625592 0.028 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 N2 1.6920(10) . ?
S1 C1 1.7394(11) . ?
O1 C1 1.3621(13) . ?
O1 C2 1.3840(13) . ?
N1 C1 1.2953(14) . ?
N1 C3 1.4059(15) . ?
N2 C8 1.2908(14) . ?
C2 C3 1.3873(16) . ?
C2 C7 1.3786(16) . ?
C3 C4 1.3961(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.3836(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.3902(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.4940(14) . ?
C8 C15 1.4833(14) . ?
C9 C10 1.3994(15) . ?
C9 C14 1.3912(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.3875(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.3854(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.3849(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.3918(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.3961(15) . ?
C15 C20 1.3998(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.3906(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.3869(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.3911(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.3840(16) . ?
C20 H20 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
N2 S1 C1 99.10(5) . . ?
C1 O1 C2 102.97(8) . . ?
C1 N1 C3 103.24(10) . . ?
C8 N2 S1 117.78(8) . . ?
O1 C1 S1 119.64(8) . . ?
N1 C1 S1 123.08(9) . . ?
N1 C1 O1 117.05(10) . . ?
O1 C2 C3 108.00(10) . . ?
C7 C2 O1 127.42(10) . . ?
C7 C2 C3 124.57(10) . . ?
C2 C3 N1 108.73(10) . . ?
C2 C3 C4 119.68(11) . . ?
C4 C3 N1 131.59(11) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 C3 117.10(12) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.79(11) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.74(12) . . ?
C7 C6 H6 119.1 . . ?
C2 C7 C6 115.13(12) . . ?
C2 C7 H7 122.4 . . ?
C6 C7 H7 122.4 . . ?
N2 C8 C9 124.70(9) . . ?
N2 C8 C15 116.81(9) . . ?
C15 C8 C9 118.46(9) . . ?
C10 C9 C8 119.39(9) . . ?
C14 C9 C8 121.04(10) . . ?
C14 C9 C10 119.56(10) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.01(11) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.18(11) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.02(11) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.29(11) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 119.90(11) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C8 120.44(9) . . ?
C16 C15 C20 118.93(10) . . ?
C20 C15 C8 120.63(9) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.45(10) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.17(11) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.67(10) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.41(11) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.33(10) . . ?
C19 C20 H20 119.8 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 800'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in NVH oil'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM and diethylether'
####################################################################### 
# 
# 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_mo_1149_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2063037'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2020-10-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
zhen.li@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H25 N O S'
_chemical_formula_sum            'C31 H25 N O S'
_chemical_formula_weight         459.58
_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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   24.1618(13)
_cell_length_b                   8.1430(5)
_cell_length_c                   24.1637(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.543(2)
_cell_angle_gamma                90
_cell_volume                     4688.4(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9752
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.549
_cell_measurement_theta_min      2.643
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.7902
_exptl_absorpt_correction_T_min  0.7362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0850 before and 0.0439 after correction.
The Ratio of minimum to maximum transmission is 0.9317.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.332
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            62839
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.599
_diffrn_reflns_theta_min         2.643
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture CuMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6828
_reflns_number_total             7196
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         7196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0447P)²+4.2553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_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 0.56612(2) 0.70315(2) 0.65089(2) 0.01104(6) Uani 1 1 d . . . . .
O1 O 0.52372(3) 0.57508(8) 0.64796(3) 0.01537(12) Uani 1 1 d . . . . .
N1 N 0.61045(3) 0.70646(9) 0.61335(3) 0.01351(13) Uani 1 1 d . . . . .
C1 C 0.59469(3) 0.72238(10) 0.72380(3) 0.01218(14) Uani 1 1 d . . . . .
C2 C 0.57777(3) 0.61612(11) 0.76281(3) 0.01448(15) Uani 1 1 d . . . . .
H2 H 0.550043 0.534833 0.751315 0.017 Uiso 1 1 calc R U . . .
C3 C 0.60218(4) 0.63072(12) 0.81917(4) 0.01772(16) Uani 1 1 d . . . . .
H3 H 0.591418 0.558089 0.846265 0.021 Uiso 1 1 calc R U . . .
C4 C 0.64213(4) 0.75117(13) 0.83564(4) 0.01916(17) Uani 1 1 d . . . . .
H4 H 0.658465 0.760971 0.874062 0.023 Uiso 1 1 calc R U . . .
C5 C 0.65848(4) 0.85790(12) 0.79625(4) 0.01847(17) Uani 1 1 d . . . . .
H5 H 0.685558 0.940855 0.807901 0.022 Uiso 1 1 calc R U . . .
C6 C 0.63515(4) 0.84289(11) 0.73990(4) 0.01541(15) Uani 1 1 d . . . . .
H6 H 0.646619 0.913821 0.712711 0.018 Uiso 1 1 calc R U . . .
C7 C 0.53187(3) 0.89506(10) 0.63530(3) 0.01286(14) Uani 1 1 d . . . . .
C8 C 0.54097(4) 0.98907(11) 0.58964(4) 0.01733(16) Uani 1 1 d . . . . .
H8 H 0.567526 0.955151 0.567041 0.021 Uiso 1 1 calc R U . . .
C9 C 0.51056(4) 1.13393(12) 0.57746(4) 0.02156(18) Uani 1 1 d . . . . .
H9 H 0.516202 1.198830 0.546203 0.026 Uiso 1 1 calc R U . . .
C10 C 0.47206(4) 1.18364(12) 0.61088(5) 0.02201(19) Uani 1 1 d . . . . .
H10 H 0.451749 1.282970 0.602616 0.026 Uiso 1 1 calc R U . . .
C11 C 0.46317(4) 1.08852(12) 0.65636(4) 0.02151(18) Uani 1 1 d . . . . .
H11 H 0.436742 1.122823 0.679044 0.026 Uiso 1 1 calc R U . . .
C12 C 0.49291(4) 0.94320(11) 0.66870(4) 0.01731(16) Uani 1 1 d . . . . .
H12 H 0.486738 0.877434 0.699574 0.021 Uiso 1 1 calc R U . . .
C13 C 0.65207(3) 0.57624(10) 0.60915(3) 0.01198(14) Uani 1 1 d . . . . .
C14 C 0.63000(3) 0.46291(11) 0.55896(3) 0.01320(14) Uani 1 1 d . . . . .
C15 C 0.58646(4) 0.51363(11) 0.51712(3) 0.01526(15) Uani 1 1 d . . . . .
H15 H 0.569660 0.618142 0.519876 0.018 Uiso 1 1 calc R U . . .
C16 C 0.56728(4) 0.41260(12) 0.47122(4) 0.01839(17) Uani 1 1 d . . . . .
H16 H 0.537347 0.448429 0.443270 0.022 Uiso 1 1 calc R U . . .
C17 C 0.59169(4) 0.26012(13) 0.46619(4) 0.02004(18) Uani 1 1 d . . . . .
H17 H 0.578673 0.191726 0.434887 0.024 Uiso 1 1 calc R U . . .
C18 C 0.63542(4) 0.20838(12) 0.50744(4) 0.02024(18) Uani 1 1 d . . . . .
H18 H 0.652523 0.104542 0.504217 0.024 Uiso 1 1 calc R U . . .
C19 C 0.65415(4) 0.30880(12) 0.55350(4) 0.01765(17) Uani 1 1 d . . . . .
H19 H 0.683772 0.271996 0.581613 0.021 Uiso 1 1 calc R U . . .
C20 C 0.70505(3) 0.66421(11) 0.59572(3) 0.01369(15) Uani 1 1 d . . . . .
C21 C 0.75295(4) 0.57396(12) 0.58944(4) 0.01846(17) Uani 1 1 d . . . . .
H21 H 0.753031 0.458185 0.594296 0.022 Uiso 1 1 calc R U . . .
C22 C 0.80047(4) 0.65136(14) 0.57618(4) 0.02229(19) Uani 1 1 d . . . . .
H22 H 0.832704 0.588195 0.572442 0.027 Uiso 1 1 calc R U . . .
C23 C 0.80104(4) 0.82054(14) 0.56838(4) 0.0240(2) Uani 1 1 d . . . . .
H23 H 0.833156 0.873193 0.558614 0.029 Uiso 1 1 calc R U . . .
C24 C 0.75403(4) 0.91121(14) 0.57507(5) 0.0252(2) Uani 1 1 d . . . . .
H24 H 0.754112 1.026978 0.570224 0.030 Uiso 1 1 calc R U . . .
C25 C 0.70653(4) 0.83388(12) 0.58888(4) 0.01958(17) Uani 1 1 d . . . . .
H25 H 0.674806 0.897923 0.593668 0.024 Uiso 1 1 calc R U . . .
C26 C 0.66474(3) 0.47782(10) 0.66422(3) 0.01318(14) Uani 1 1 d . . . . .
C27 C 0.70597(4) 0.53107(12) 0.70803(4) 0.01637(16) Uani 1 1 d . . . . .
H27 H 0.729580 0.620409 0.702077 0.020 Uiso 1 1 calc R U . . .
C28 C 0.71292(4) 0.45470(14) 0.76041(4) 0.02175(19) Uani 1 1 d . . . . .
H28 H 0.741194 0.492077 0.789787 0.026 Uiso 1 1 calc R U . . .
C29 C 0.67868(5) 0.32444(13) 0.76971(4) 0.0240(2) Uani 1 1 d . . . . .
H29 H 0.683333 0.272509 0.805387 0.029 Uiso 1 1 calc R U . . .
C30 C 0.63751(5) 0.27040(12) 0.72648(4) 0.02241(19) Uani 1 1 d . . . . .
H30 H 0.613915 0.181292 0.732700 0.027 Uiso 1 1 calc R U . . .
C31 C 0.63059(4) 0.34610(11) 0.67400(4) 0.01731(16) Uani 1 1 d . . . . .
H31 H 0.602424 0.307791 0.644682 0.021 Uiso 1 1 calc R U . . .


_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 O1 1.4555(7) . ?
S1 N1 1.5142(7) . ?
S1 C1 1.7893(8) . ?
S1 C7 1.7792(9) . ?
N1 C13 1.4763(10) . ?
C1 C2 1.3900(11) . ?
C1 C6 1.3942(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.3965(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.3874(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.3935(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.3901(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.3900(12) . ?
C7 C12 1.3939(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.3950(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.3893(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.3900(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.3909(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.5467(11) . ?
C13 C20 1.5476(12) . ?
C13 C26 1.5402(11) . ?
C14 C15 1.3952(11) . ?
C14 C19 1.3994(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.3968(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.3885(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.3922(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.3946(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.4001(12) . ?
C20 C25 1.3926(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.3931(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.3908(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.3865(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.3969(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.3969(11) . ?
C26 C31 1.3971(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.3952(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.3863(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.3891(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.3948(13) . ?
C31 H31 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
O1 S1 N1 123.08(4) . . ?
O1 S1 C1 105.31(4) . . ?
O1 S1 C7 108.66(4) . . ?
N1 S1 C1 113.12(4) . . ?
N1 S1 C7 102.00(4) . . ?
C7 S1 C1 102.80(4) . . ?
C13 N1 S1 125.87(6) . . ?
C2 C1 S1 120.30(6) . . ?
C2 C1 C6 121.35(8) . . ?
C6 C1 S1 118.33(6) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.96(8) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.08(8) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.50(8) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.96(8) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.14(8) . . ?
C5 C6 H6 120.4 . . ?
C8 C7 S1 121.50(7) . . ?
C8 C7 C12 121.03(8) . . ?
C12 C7 S1 117.36(6) . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.08(8) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.24(9) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.22(9) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.10(9) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 120.3 . . ?
C11 C12 C7 119.31(8) . . ?
C11 C12 H12 120.3 . . ?
N1 C13 C14 109.41(6) . . ?
N1 C13 C20 106.17(7) . . ?
N1 C13 C26 110.76(6) . . ?
C14 C13 C20 107.54(6) . . ?
C26 C13 C14 111.12(7) . . ?
C26 C13 C20 111.66(6) . . ?
C15 C14 C13 120.80(8) . . ?
C15 C14 C19 118.24(8) . . ?
C19 C14 C13 120.94(7) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.80(8) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.42(8) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.40(8) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.08(9) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 121.06(8) . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C13 120.47(8) . . ?
C25 C20 C13 121.50(8) . . ?
C25 C20 C21 118.03(8) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.00(9) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.42(9) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.02(9) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.60(10) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 120.92(9) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C13 120.52(8) . . ?
C27 C26 C31 118.50(8) . . ?
C31 C26 C13 120.48(7) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.83(9) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.19(9) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.52(9) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.44(10) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.52(9) . . ?
C30 C31 H31 119.7 . . ?

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 C13 C14 95.88(8) . . . . ?
S1 N1 C13 C20 -148.35(6) . . . . ?
S1 N1 C13 C26 -26.95(10) . . . . ?
S1 C1 C2 C3 177.91(7) . . . . ?
S1 C1 C6 C5 -178.96(7) . . . . ?
S1 C7 C8 C9 176.32(7) . . . . ?
S1 C7 C12 C11 -176.95(7) . . . . ?
O1 S1 N1 C13 -58.41(8) . . . . ?
O1 S1 C1 C2 4.62(8) . . . . ?
O1 S1 C1 C6 -177.15(7) . . . . ?
O1 S1 C7 C8 -118.99(7) . . . . ?
O1 S1 C7 C12 57.28(8) . . . . ?
N1 S1 C1 C2 -132.45(7) . . . . ?
N1 S1 C1 C6 45.79(8) . . . . ?
N1 S1 C7 C8 12.36(8) . . . . ?
N1 S1 C7 C12 -171.37(7) . . . . ?
N1 C13 C14 C15 17.38(10) . . . . ?
N1 C13 C14 C19 -164.39(8) . . . . ?
N1 C13 C20 C21 179.51(7) . . . . ?
N1 C13 C20 C25 -1.24(10) . . . . ?
N1 C13 C26 C27 -86.67(9) . . . . ?
N1 C13 C26 C31 85.15(9) . . . . ?
C1 S1 N1 C13 69.96(8) . . . . ?
C1 S1 C7 C8 129.75(7) . . . . ?
C1 S1 C7 C12 -53.98(8) . . . . ?
C1 C2 C3 C4 0.81(13) . . . . ?
C2 C1 C6 C5 -0.74(13) . . . . ?
C2 C3 C4 C5 -0.33(14) . . . . ?
C3 C4 C5 C6 -0.70(14) . . . . ?
C4 C5 C6 C1 1.22(14) . . . . ?
C6 C1 C2 C3 -0.27(13) . . . . ?
C7 S1 N1 C13 179.66(7) . . . . ?
C7 S1 C1 C2 118.35(7) . . . . ?
C7 S1 C1 C6 -63.41(7) . . . . ?
C7 C8 C9 C10 0.47(15) . . . . ?
C8 C7 C12 C11 -0.66(14) . . . . ?
C8 C9 C10 C11 -0.64(16) . . . . ?
C9 C10 C11 C12 0.15(16) . . . . ?
C10 C11 C12 C7 0.49(15) . . . . ?
C12 C7 C8 C9 0.18(14) . . . . ?
C13 C14 C15 C16 178.72(8) . . . . ?
C13 C14 C19 C18 -178.11(8) . . . . ?
C13 C20 C21 C22 178.63(8) . . . . ?
C13 C20 C25 C24 -178.03(8) . . . . ?
C13 C26 C27 C28 171.92(8) . . . . ?
C13 C26 C31 C30 -171.69(8) . . . . ?
C14 C13 C20 C21 -63.46(9) . . . . ?
C14 C13 C20 C25 115.79(9) . . . . ?
C14 C13 C26 C27 151.51(8) . . . . ?
C14 C13 C26 C31 -36.68(10) . . . . ?
C14 C15 C16 C17 -0.63(13) . . . . ?
C15 C14 C19 C18 0.17(13) . . . . ?
C15 C16 C17 C18 0.20(14) . . . . ?
C16 C17 C18 C19 0.40(14) . . . . ?
C17 C18 C19 C14 -0.59(15) . . . . ?
C19 C14 C15 C16 0.44(13) . . . . ?
C20 C13 C14 C15 -97.52(9) . . . . ?
C20 C13 C14 C19 80.71(9) . . . . ?
C20 C13 C26 C27 31.43(10) . . . . ?
C20 C13 C26 C31 -156.75(8) . . . . ?
C20 C21 C22 C23 -0.60(14) . . . . ?
C21 C20 C25 C24 1.24(14) . . . . ?
C21 C22 C23 C24 1.24(15) . . . . ?
C22 C23 C24 C25 -0.65(15) . . . . ?
C23 C24 C25 C20 -0.61(16) . . . . ?
C25 C20 C21 C22 -0.65(13) . . . . ?
C26 C13 C14 C15 139.99(8) . . . . ?
C26 C13 C14 C19 -41.78(10) . . . . ?
C26 C13 C20 C21 58.69(10) . . . . ?
C26 C13 C20 C25 -122.06(9) . . . . ?
C26 C27 C28 C29 -0.15(14) . . . . ?
C27 C26 C31 C30 0.29(13) . . . . ?
C27 C28 C29 C30 0.12(14) . . . . ?
C28 C29 C30 C31 0.11(14) . . . . ?
C29 C30 C31 C26 -0.32(14) . . . . ?
C31 C26 C27 C28 -0.06(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM and diethylether'
####################################################################### 
# 
# 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_0749_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2062176'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2019-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
'gonela.vijaykumar@uni-goettingen.de '
'cgolz@gwdg.de '
'malcara@gwdg.de '
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H22 N S, C F3 O3 S'
_chemical_formula_sum            'C28 H22 F3 N O3 S2'
_chemical_formula_weight         541.58
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.0241(6)
_cell_length_b                   20.8105(12)
_cell_length_c                   15.2442(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.143(2)
_cell_angle_gamma                90
_cell_volume                     2457.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9003
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      30.500
_cell_measurement_theta_min      2.397
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.6756
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1240 before and 0.0451 after correction. The Ratio of minimum to maximum transmission is 0.9439. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.038
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47717
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.528
_diffrn_reflns_theta_min         2.397
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6580
_reflns_number_total             7440
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7440
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+1.2395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0910
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C20-H20A \\sim C20-H20E
 with sigma of 0.02
 C20-H20B \\sim C20-H20F
 with sigma of 0.02
 C20-H20C \\sim C20-H20D
 with sigma of 0.02
3. Others
 Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26)
4.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C20(H20D,H20E,H20F), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_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 0.82985(3) 0.53993(2) 0.37790(2) 0.01758(7) Uani 1 1 d . . . . .
N1 N 0.66180(12) 0.58004(5) 0.30718(6) 0.01832(18) Uani 1 1 d . . . . .
C1 C 0.72596(14) 0.48429(5) 0.43409(7) 0.0172(2) Uani 1 1 d . . . . .
C2 C 0.74524(14) 0.50157(5) 0.52517(7) 0.01646(19) Uani 1 1 d . . . . .
C3 C 0.83696(14) 0.56253(5) 0.54861(7) 0.0169(2) Uani 1 1 d . . . . .
C4 C 0.88592(14) 0.58993(6) 0.47507(7) 0.0179(2) Uani 1 1 d . . . . .
C5 C 0.98054(15) 0.64620(6) 0.48132(8) 0.0221(2) Uani 1 1 d . . . . .
H5 H 1.012368 0.663355 0.430251 0.027 Uiso 1 1 calc R . . . .
C6 C 1.02694(16) 0.67650(6) 0.56544(9) 0.0244(2) Uani 1 1 d . . . . .
H6 H 1.092109 0.715145 0.572514 0.029 Uiso 1 1 calc R . . . .
C7 C 0.97863(16) 0.65063(6) 0.63966(8) 0.0236(2) Uani 1 1 d . . . . .
H7 H 1.011461 0.672083 0.696597 0.028 Uiso 1 1 calc R . . . .
C8 C 0.88342(15) 0.59411(6) 0.63195(8) 0.0202(2) Uani 1 1 d . . . . .
H8 H 0.850522 0.577274 0.682886 0.024 Uiso 1 1 calc R . . . .
C9 C 0.68078(15) 0.46038(6) 0.58013(8) 0.0192(2) Uani 1 1 d . . . . .
H9 H 0.693708 0.470325 0.642377 0.023 Uiso 1 1 calc R . . . .
C10 C 0.59690(15) 0.40428(6) 0.54267(8) 0.0214(2) Uani 1 1 d . . . . .
H10 H 0.551368 0.376222 0.579782 0.026 Uiso 1 1 calc R . . . .
C11 C 0.57853(16) 0.38854(6) 0.45176(8) 0.0226(2) Uani 1 1 d . . . . .
H11 H 0.520026 0.350175 0.427683 0.027 Uiso 1 1 calc R . . . .
C12 C 0.64519(15) 0.42856(6) 0.39575(8) 0.0209(2) Uani 1 1 d . . . . .
H12 H 0.635460 0.417961 0.333999 0.025 Uiso 1 1 calc R . . . .
C13 C 0.67438(14) 0.58478(5) 0.22361(7) 0.01541(19) Uani 1 1 d . . . . .
C14 C 0.54148(14) 0.62358(5) 0.16136(7) 0.01558(19) Uani 1 1 d . . . . .
C15 C 0.44074(15) 0.66742(5) 0.19501(7) 0.0179(2) Uani 1 1 d . . . . .
H15 H 0.462135 0.673948 0.258666 0.021 Uiso 1 1 calc R . . . .
C16 C 0.31010(15) 0.70122(5) 0.13562(8) 0.0188(2) Uani 1 1 d . . . . .
H16 H 0.241930 0.730592 0.159044 0.023 Uiso 1 1 calc R . . . .
C17 C 0.27701(14) 0.69270(5) 0.04136(8) 0.0181(2) Uani 1 1 d . . . . .
C18 C 0.37956(15) 0.65016(6) 0.00811(7) 0.0186(2) Uani 1 1 d . . . . .
H18 H 0.359572 0.644459 -0.055629 0.022 Uiso 1 1 calc R . . . .
C19 C 0.51097(14) 0.61588(6) 0.06709(7) 0.0177(2) Uani 1 1 d . . . . .
H19 H 0.580349 0.587144 0.043436 0.021 Uiso 1 1 calc R . . . .
C20 C 0.13456(16) 0.72983(6) -0.02182(9) 0.0254(2) Uani 1 1 d D . . . .
H20A H 0.022812 0.715115 -0.014690 0.038 Uiso 0.58(3) 1 calc DGR . P A 1
H20B H 0.139380 0.722875 -0.084688 0.038 Uiso 0.58(3) 1 calc DGR . P A 1
H20C H 0.148537 0.775709 -0.007291 0.038 Uiso 0.58(3) 1 calc DGR . P A 1
H20D H 0.048586 0.742341 0.010325 0.038 Uiso 0.42(3) 1 calc DGR . P A 2
H20E H 0.079640 0.702932 -0.074159 0.038 Uiso 0.42(3) 1 calc DGR . P A 2
H20F H 0.182503 0.768427 -0.042835 0.038 Uiso 0.42(3) 1 calc DGR . P A 2
C21 C 0.80967(14) 0.55276(5) 0.18802(7) 0.01524(19) Uani 1 1 d . . . . .
C22 C 0.80778(15) 0.48627(5) 0.17627(7) 0.0186(2) Uani 1 1 d . . . . .
H22 H 0.718569 0.461172 0.189599 0.022 Uiso 1 1 calc R . . . .
C23 C 0.93715(15) 0.45675(5) 0.14491(8) 0.0197(2) Uani 1 1 d . . . . .
H23 H 0.934064 0.411536 0.136074 0.024 Uiso 1 1 calc R . . . .
C24 C 1.07072(15) 0.49232(6) 0.12632(8) 0.0199(2) Uani 1 1 d . . . . .
C25 C 1.06924(16) 0.55879(6) 0.13758(9) 0.0230(2) Uani 1 1 d . . . . .
H25 H 1.159118 0.583807 0.124802 0.028 Uiso 1 1 calc R . . . .
C26 C 0.93957(15) 0.58944(6) 0.16705(8) 0.0204(2) Uani 1 1 d . . . . .
H26 H 0.939494 0.634894 0.172825 0.024 Uiso 1 1 calc R . . . .
C27 C 1.21430(18) 0.46037(7) 0.09521(10) 0.0290(3) Uani 1 1 d . . . . .
H27A H 1.306132 0.447320 0.148312 0.044 Uiso 1 1 calc GR . . . .
H27B H 1.260951 0.490637 0.058452 0.044 Uiso 1 1 calc GR . . . .
H27C H 1.169008 0.422418 0.058668 0.044 Uiso 1 1 calc GR . . . .
S2 S 0.92885(4) 0.77972(2) 0.26879(2) 0.02148(7) Uani 1 1 d . . . . .
F1 F 1.21447(11) 0.71464(4) 0.33421(6) 0.03077(18) Uani 1 1 d . . . . .
F2 F 1.17071(10) 0.78934(4) 0.42314(5) 0.03126(18) Uani 1 1 d . . . . .
F3 F 1.25581(11) 0.81341(4) 0.30413(6) 0.03373(19) Uani 1 1 d . . . . .
O1 O 0.84252(13) 0.73169(6) 0.30867(7) 0.0341(2) Uani 1 1 d . . . . .
O2 O 0.94168(13) 0.76560(5) 0.17809(6) 0.02708(19) Uani 1 1 d . . . . .
O3 O 0.88503(15) 0.84537(5) 0.28422(6) 0.0333(2) Uani 1 1 d . . . . .
C28 C 1.15327(16) 0.77427(6) 0.33602(8) 0.0219(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
S1 N1 1.7081(9) . ?
S1 C1 1.7728(12) . ?
S1 C4 1.7695(12) . ?
N1 C13 1.3078(13) . ?
C1 C2 1.4031(15) . ?
C1 C12 1.3816(17) . ?
C2 C3 1.4633(16) . ?
C2 C9 1.3895(15) . ?
C3 C4 1.4023(15) . ?
C3 C8 1.3919(15) . ?
C4 C5 1.3853(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.3897(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.3961(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.3908(18) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.3933(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.3938(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.3955(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.4701(14) . ?
C13 C21 1.4915(15) . ?
C14 C15 1.4020(15) . ?
C14 C19 1.4024(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.3847(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.4026(15) . ?
C17 C18 1.3913(16) . ?
C17 C20 1.5019(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.3906(15) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C21 C22 1.3949(15) . ?
C21 C26 1.3948(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.3938(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.3913(17) . ?
C24 C25 1.3944(17) . ?
C24 C27 1.5099(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.3911(16) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
S2 O1 1.4382(11) . ?
S2 O2 1.4433(9) . ?
S2 O3 1.4453(10) . ?
S2 C28 1.8280(13) . ?
F1 C28 1.3374(14) . ?
F2 C28 1.3360(14) . ?
F3 C28 1.3364(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
N1 S1 C1 103.34(5) . . ?
N1 S1 C4 103.13(5) . . ?
C4 S1 C1 91.62(5) . . ?
C13 N1 S1 113.74(8) . . ?
C2 C1 S1 111.51(9) . . ?
C12 C1 S1 124.87(9) . . ?
C12 C1 C2 123.51(11) . . ?
C1 C2 C3 112.47(10) . . ?
C9 C2 C1 118.45(11) . . ?
C9 C2 C3 129.07(10) . . ?
C4 C3 C2 112.67(10) . . ?
C8 C3 C2 129.04(10) . . ?
C8 C3 C4 118.26(11) . . ?
C3 C4 S1 111.54(9) . . ?
C5 C4 S1 124.72(9) . . ?
C5 C4 C3 123.49(11) . . ?
C4 C5 H5 121.4 . . ?
C4 C5 C6 117.18(11) . . ?
C6 C5 H5 121.4 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.58(12) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.35(11) . . ?
C8 C7 H7 119.3 . . ?
C3 C8 H8 120.4 . . ?
C7 C8 C3 119.13(11) . . ?
C7 C8 H8 120.4 . . ?
C2 C9 H9 120.5 . . ?
C2 C9 C10 119.06(10) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.25(11) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.68(11) . . ?
C12 C11 H11 119.7 . . ?
C1 C12 C11 117.04(11) . . ?
C1 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
N1 C13 C14 116.28(9) . . ?
N1 C13 C21 124.71(9) . . ?
C14 C13 C21 119.00(9) . . ?
C15 C14 C13 120.77(9) . . ?
C15 C14 C19 119.10(10) . . ?
C19 C14 C13 120.12(10) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.11(10) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 120.93(10) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C20 120.04(11) . . ?
C18 C17 C16 118.81(10) . . ?
C18 C17 C20 121.14(10) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.77(10) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.25(10) . . ?
C18 C19 H19 119.9 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
C17 C20 H20D 109.5 . . ?
C17 C20 H20E 109.5 . . ?
C17 C20 H20F 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C22 C21 C13 120.35(10) . . ?
C26 C21 C13 119.83(10) . . ?
C26 C21 C22 119.81(10) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.81(10) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.19(11) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 118.09(11) . . ?
C23 C24 C27 121.42(11) . . ?
C25 C24 C27 120.48(11) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.72(11) . . ?
C26 C25 H25 119.1 . . ?
C21 C26 H26 120.3 . . ?
C25 C26 C21 119.33(11) . . ?
C25 C26 H26 120.3 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 S2 O2 115.23(7) . . ?
O1 S2 O3 115.06(7) . . ?
O1 S2 C28 103.45(6) . . ?
O2 S2 O3 115.45(6) . . ?
O2 S2 C28 102.60(6) . . ?
O3 S2 C28 102.32(6) . . ?
F1 C28 S2 111.05(9) . . ?
F2 C28 S2 112.01(8) . . ?
F2 C28 F1 107.14(10) . . ?
F2 C28 F3 107.70(10) . . ?
F3 C28 S2 111.60(8) . . ?
F3 C28 F1 107.08(10) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 800'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in NVH oil'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/Et2O'
####################################################################### 
# 
# 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_mo_0846_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2062179'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2019-11-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
'gonela.vijaykumar@uni-goettingen.de '
'cgolz@gwdg.de '
'malcara@gwdg.de '
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C25.882 H18 F2.646 N O3.646 S1.882, 0.118(C F3 O3 S)'
_chemical_formula_sum            'C26 H18 F3 N O4 S2'
_chemical_formula_weight         529.53
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.8155(6)
_cell_length_b                   16.0505(14)
_cell_length_c                   29.742(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4685.7(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.501
_cell_measurement_theta_min      2.537
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.6564
_exptl_absorpt_correction_T_min  0.5932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0878 before and 0.0514 after correction. The Ratio of minimum to maximum transmission is 0.9037. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            89715
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.696
_diffrn_reflns_theta_min         2.486
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture AgMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5463
_reflns_number_total             6055
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'XT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6055
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+4.4009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 S1-O2 \\sim S1-O2A
 with sigma of 0.02
 S2-O2 \\sim S2A-O2A
 with sigma of 0.02
 S2-O3 \\sim S2A-O3A
 with sigma of 0.02
 S2-O4 \\sim S2A-O4A
 with sigma of 0.02
 S2-C26 \\sim S2A-C26A
 with sigma of 0.02
 F1-C26 \\sim F1A-C26A
 with sigma of 0.02
 F2-C26 \\sim F2A-C26A
 with sigma of 0.02
 F3-C26 \\sim F3A-C26A
 with sigma of 0.02
 S1-S2 \\sim S1-S2A
 with sigma of 0.04
 S2-F1 \\sim S2A-F1A
 with sigma of 0.04
 S2-F2 \\sim S2A-F2A
 with sigma of 0.04
 S2-F3 \\sim S2A-F3A
 with sigma of 0.04
 F1-F2 \\sim F1A-F2A
 with sigma of 0.04
 F1-F3 \\sim F1A-F3A
 with sigma of 0.04
 F2-F3 \\sim F2A-F3A
 with sigma of 0.04
 O2-O3 \\sim O2A-O3A
 with sigma of 0.04
 O2-O4 \\sim O2A-O4A
 with sigma of 0.04
 O2-C26 \\sim O2A-C26A
 with sigma of 0.04
 O3-O4 \\sim O3A-O4A
 with sigma of 0.04
 O3-C26 \\sim O3A-C26A
 with sigma of 0.04
 O4-C26 \\sim O4A-C26A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 S2A, F1A, F2A, F3A, O2A, O3A, O4A, C26A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(S2A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(C26A)=1-
 FVAR(1)
 Sof(S2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(C26)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_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 0.53088(3) 0.30023(2) 0.42718(2) 0.01567(8) Uani 1 1 d D . . . .
S2 S 0.37203(11) 0.06503(5) 0.36576(3) 0.0159(3) Uani 0.882(10) 1 d D . P A 1
S2A S 0.3695(11) 0.0642(7) 0.3701(5) 0.055(3) Uani 0.118(10) 1 d D . P A 2
F1 F 0.6061(3) 0.0091(2) 0.39416(10) 0.0677(8) Uani 0.882(10) 1 d D . P A 1
F1A F 0.6308(16) 0.0398(16) 0.3842(6) 0.050(4) Uani 0.118(10) 1 d D . P A 2
F2 F 0.5256(4) -0.05527(17) 0.33629(14) 0.0546(9) Uani 0.882(10) 1 d D . P A 1
F2A F 0.545(3) -0.0520(14) 0.3464(12) 0.051(4) Uani 0.118(10) 1 d D . P A 2
F3 F 0.6151(3) 0.06597(15) 0.32890(12) 0.0491(7) Uani 0.882(10) 1 d D . P A 1
F3A F 0.575(2) 0.0715(13) 0.3155(6) 0.052(4) Uani 0.118(10) 1 d D . P A 2
O1 O 0.70575(11) 0.36815(6) 0.50613(4) 0.0215(2) Uani 1 1 d . . . . .
O2 O 0.4038(5) 0.14344(17) 0.38650(17) 0.0367(9) Uani 0.882(10) 1 d D . P A 1
O2A O 0.392(3) 0.1495(11) 0.3841(12) 0.024(3) Uani 0.118(10) 1 d D . P A 2
O3 O 0.3056(3) 0.00556(14) 0.39407(11) 0.0344(6) Uani 0.882(10) 1 d D . P A 1
O3A O 0.346(2) 0.0125(13) 0.4086(8) 0.040(4) Uani 0.118(10) 1 d D . P A 2
O4 O 0.3185(3) 0.07287(19) 0.32082(8) 0.0362(6) Uani 0.882(10) 1 d D . P A 1
O4A O 0.2857(18) 0.0557(16) 0.3322(8) 0.040(4) Uani 0.118(10) 1 d D . P A 2
N1 N 0.67212(12) 0.26590(7) 0.39878(4) 0.0167(2) Uani 1 1 d . . . . .
C1 C 0.56612(14) 0.25282(9) 0.47910(5) 0.0166(3) Uani 1 1 d . . . . .
C2 C 0.65071(14) 0.29029(9) 0.51055(5) 0.0174(3) Uani 1 1 d . . . . .
C3 C 0.68513(15) 0.24806(10) 0.54982(5) 0.0220(3) Uani 1 1 d . . . . .
H3 H 0.743550 0.273288 0.571347 0.026 Uiso 1 1 calc R U . . .
C4 C 0.63358(16) 0.16913(10) 0.55723(5) 0.0245(3) Uani 1 1 d . . . . .
H4 H 0.658212 0.139771 0.583743 0.029 Uiso 1 1 calc R U . . .
C5 C 0.54606(16) 0.13213(10) 0.52633(5) 0.0240(3) Uani 1 1 d . . . . .
H5 H 0.509208 0.078524 0.532282 0.029 Uiso 1 1 calc R U . . .
C6 C 0.51254(15) 0.17317(9) 0.48696(5) 0.0201(3) Uani 1 1 d . . . . .
H6 H 0.454014 0.147733 0.465540 0.024 Uiso 1 1 calc R U . . .
C7 C 0.56717(14) 0.40443(9) 0.44078(5) 0.0174(3) Uani 1 1 d . . . . .
C8 C 0.65241(14) 0.42470(9) 0.47647(5) 0.0188(3) Uani 1 1 d . . . . .
C9 C 0.68672(16) 0.50731(10) 0.48461(6) 0.0245(3) Uani 1 1 d . . . . .
H9 H 0.744795 0.521426 0.508995 0.029 Uiso 1 1 calc R U . . .
C10 C 0.63544(18) 0.56856(10) 0.45684(6) 0.0288(4) Uani 1 1 d . . . . .
H10 H 0.661196 0.624949 0.461538 0.035 Uiso 1 1 calc R U . . .
C11 C 0.54629(18) 0.54877(10) 0.42197(6) 0.0284(3) Uani 1 1 d . . . . .
H11 H 0.509642 0.591889 0.403737 0.034 Uiso 1 1 calc R U . . .
C12 C 0.51085(17) 0.46695(10) 0.41373(5) 0.0230(3) Uani 1 1 d . . . . .
H12 H 0.449436 0.453340 0.390164 0.028 Uiso 1 1 calc R U . . .
C13 C 0.68159(14) 0.28302(8) 0.35609(5) 0.0156(3) Uani 1 1 d . . . . .
C14 C 0.80672(14) 0.25149(9) 0.33419(5) 0.0162(3) Uani 1 1 d . . . . .
C15 C 0.92720(15) 0.24255(9) 0.35853(5) 0.0197(3) Uani 1 1 d . . . . .
H15 H 0.931394 0.260626 0.388917 0.024 Uiso 1 1 calc R U . . .
C16 C 1.04100(16) 0.20730(10) 0.33844(5) 0.0241(3) Uani 1 1 d . . . . .
H16 H 1.123859 0.202719 0.354762 0.029 Uiso 1 1 calc R U . . .
C17 C 1.03362(17) 0.17876(10) 0.29450(5) 0.0257(3) Uani 1 1 d . . . . .
H17 H 1.110110 0.151912 0.281341 0.031 Uiso 1 1 calc R U . . .
C18 C 0.91535(18) 0.18916(10) 0.26967(5) 0.0257(3) Uani 1 1 d . . . . .
H18 H 0.911503 0.170561 0.239368 0.031 Uiso 1 1 calc R U . . .
C19 C 0.80253(16) 0.22679(9) 0.28915(5) 0.0213(3) Uani 1 1 d . . . . .
H19 H 0.722468 0.235763 0.271870 0.026 Uiso 1 1 calc R U . . .
C20 C 0.58353(14) 0.33255(9) 0.32887(5) 0.0174(3) Uani 1 1 d . . . . .
C21 C 0.63425(16) 0.40001(9) 0.30448(5) 0.0219(3) Uani 1 1 d . . . . .
H21 H 0.729608 0.409977 0.303462 0.026 Uiso 1 1 calc R U . . .
C22 C 0.54584(18) 0.45256(10) 0.28170(6) 0.0280(3) Uani 1 1 d . . . . .
H22 H 0.580411 0.498887 0.265420 0.034 Uiso 1 1 calc R U . . .
C23 C 0.40702(18) 0.43732(11) 0.28277(6) 0.0293(4) Uani 1 1 d . . . . .
H23 H 0.346293 0.474232 0.267875 0.035 Uiso 1 1 calc R U . . .
C24 C 0.35626(16) 0.36885(11) 0.30533(5) 0.0265(3) Uani 1 1 d . . . . .
H24 H 0.261136 0.357954 0.305043 0.032 Uiso 1 1 calc R U . . .
C25 C 0.44352(15) 0.31572(10) 0.32848(5) 0.0215(3) Uani 1 1 d . . . . .
H25 H 0.408501 0.268488 0.343873 0.026 Uiso 1 1 calc R U . . .
C26 C 0.5388(3) 0.0190(2) 0.35578(11) 0.0303(6) Uani 0.882(10) 1 d D . P A 1
C26A C 0.5383(17) 0.0299(14) 0.3519(7) 0.030(3) Uani 0.118(10) 1 d D . P 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 O2 3.058(2) . ?
S1 N1 1.7144(12) . ?
S1 C1 1.7559(14) . ?
S1 C7 1.7571(15) . ?
S2 O2 1.4358(19) . ?
S2 O3 1.4300(18) . ?
S2 O4 1.4418(18) . ?
S2 C26 1.820(3) . ?
S2A O2A 1.448(14) . ?
S2A O3A 1.434(14) . ?
S2A O4A 1.402(14) . ?
S2A C26A 1.828(15) . ?
F1 C26 1.329(3) . ?
F1A C26A 1.333(16) . ?
F2 C26 1.332(3) . ?
F2A C26A 1.326(17) . ?
F3 C26 1.330(3) . ?
F3A C26A 1.320(16) . ?
O1 C2 1.3679(17) . ?
O1 C8 1.3697(18) . ?
N1 C13 1.3023(18) . ?
C1 C2 1.388(2) . ?
C1 C6 1.402(2) . ?
C2 C3 1.392(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(2) . ?
C7 C12 1.400(2) . ?
C8 C9 1.389(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.4795(19) . ?
C13 C20 1.4880(19) . ?
C14 C15 1.3940(19) . ?
C14 C19 1.3976(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(2) . ?
C20 C25 1.401(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(2) . ?
C25 H25 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
N1 S1 O2 82.55(11) . . ?
N1 S1 C1 97.74(6) . . ?
N1 S1 C7 104.80(6) . . ?
C1 S1 O2 94.11(11) . . ?
C1 S1 C7 99.80(7) . . ?
C7 S1 O2 163.12(10) . . ?
O2 S2 O4 113.6(2) . . ?
O2 S2 C26 103.3(2) . . ?
O3 S2 O2 115.5(2) . . ?
O3 S2 O4 115.98(13) . . ?
O3 S2 C26 103.60(13) . . ?
O4 S2 C26 102.25(15) . . ?
O2A S2A C26A 103.4(15) . . ?
O3A S2A O2A 110.0(17) . . ?
O3A S2A C26A 102.0(11) . . ?
O4A S2A O2A 114.3(15) . . ?
O4A S2A O3A 119.5(12) . . ?
O4A S2A C26A 105.3(11) . . ?
C2 O1 C8 121.10(11) . . ?
S2 O2 S1 168.5(3) . . ?
C13 N1 S1 118.05(10) . . ?
C2 C1 S1 121.52(11) . . ?
C2 C1 C6 120.48(13) . . ?
C6 C1 S1 117.90(11) . . ?
O1 C2 C1 124.56(13) . . ?
O1 C2 C3 115.45(13) . . ?
C1 C2 C3 119.99(14) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.42(15) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.81(14) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.19(15) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 120.5 . . ?
C5 C6 C1 119.09(14) . . ?
C5 C6 H6 120.5 . . ?
C8 C7 S1 121.36(11) . . ?
C8 C7 C12 120.58(14) . . ?
C12 C7 S1 118.04(12) . . ?
O1 C8 C7 124.52(13) . . ?
O1 C8 C9 115.32(14) . . ?
C9 C8 C7 120.15(14) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.18(15) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.81(15) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.48(15) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 120.6 . . ?
C11 C12 C7 118.71(15) . . ?
C11 C12 H12 120.6 . . ?
N1 C13 C14 114.60(12) . . ?
N1 C13 C20 126.66(13) . . ?
C14 C13 C20 118.69(12) . . ?
C15 C14 C13 120.72(12) . . ?
C15 C14 C19 119.57(13) . . ?
C19 C14 C13 119.64(13) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.09(14) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.91(15) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.41(14) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.87(14) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.01(14) . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C13 117.83(13) . . ?
C21 C20 C25 119.70(14) . . ?
C25 C20 C13 122.42(13) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.18(15) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.81(16) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.45(15) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.42(15) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 120.3 . . ?
C24 C25 C20 119.34(15) . . ?
C24 C25 H25 120.3 . . ?
F1 C26 S2 110.8(2) . . ?
F1 C26 F2 108.4(3) . . ?
F1 C26 F3 107.7(2) . . ?
F2 C26 S2 110.3(2) . . ?
F3 C26 S2 112.01(18) . . ?
F3 C26 F2 107.5(3) . . ?
F1A C26A S2A 111.5(14) . . ?
F2A C26A S2A 112.4(16) . . ?
F2A C26A F1A 100.0(17) . . ?
F3A C26A S2A 109.6(13) . . ?
F3A C26A F1A 110.2(16) . . ?
F3A C26A F2A 113(2) . . ?

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 C13 C14 179.74(9) . . . . ?
S1 N1 C13 C20 2.20(19) . . . . ?
S1 C1 C2 O1 4.9(2) . . . . ?
S1 C1 C2 C3 -174.89(11) . . . . ?
S1 C1 C6 C5 175.79(11) . . . . ?
S1 C7 C8 O1 -5.7(2) . . . . ?
S1 C7 C8 C9 175.65(12) . . . . ?
S1 C7 C12 C11 -175.37(12) . . . . ?
O1 C2 C3 C4 179.69(13) . . . . ?
O1 C8 C9 C10 -178.86(14) . . . . ?
O2 S1 N1 C13 81.98(14) . . . . ?
O2 S1 C1 C2 167.40(15) . . . . ?
O2 S1 C1 C6 -8.89(14) . . . . ?
O2 S1 C7 C8 167.6(4) . . . . ?
O2 S1 C7 C12 -14.3(4) . . . . ?
O2 S2 C26 F1 60.1(3) . . . . ?
O2 S2 C26 F2 -180.0(3) . . . . ?
O2 S2 C26 F3 -60.3(3) . . . . ?
O2A S2A C26A F1A 56(2) . . . . ?
O2A S2A C26A F2A 167(2) . . . . ?
O2A S2A C26A F3A -67(2) . . . . ?
O3 S2 O2 S1 116.3(15) . . . . ?
O3 S2 C26 F1 -60.8(2) . . . . ?
O3 S2 C26 F2 59.2(3) . . . . ?
O3 S2 C26 F3 178.8(2) . . . . ?
O3A S2A C26A F1A -58.5(17) . . . . ?
O3A S2A C26A F2A 53(2) . . . . ?
O3A S2A C26A F3A 179.1(17) . . . . ?
O4 S2 O2 S1 -106.1(15) . . . . ?
O4 S2 C26 F1 178.3(2) . . . . ?
O4 S2 C26 F2 -61.7(3) . . . . ?
O4 S2 C26 F3 57.9(3) . . . . ?
O4A S2A C26A F1A 176.0(16) . . . . ?
O4A S2A C26A F2A -73(2) . . . . ?
O4A S2A C26A F3A 53.6(19) . . . . ?
N1 S1 C1 C2 84.38(12) . . . . ?
N1 S1 C1 C6 -91.92(12) . . . . ?
N1 S1 C7 C8 -78.25(13) . . . . ?
N1 S1 C7 C12 99.89(12) . . . . ?
N1 C13 C14 C15 -29.53(19) . . . . ?
N1 C13 C14 C19 147.51(14) . . . . ?
N1 C13 C20 C21 126.04(16) . . . . ?
N1 C13 C20 C25 -51.4(2) . . . . ?
C1 S1 N1 C13 175.15(11) . . . . ?
C1 S1 C7 C8 22.53(13) . . . . ?
C1 S1 C7 C12 -159.33(12) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C2 O1 C8 C7 -18.1(2) . . . . ?
C2 O1 C8 C9 160.60(13) . . . . ?
C2 C1 C6 C5 -0.5(2) . . . . ?
C2 C3 C4 C5 -1.1(2) . . . . ?
C3 C4 C5 C6 1.9(2) . . . . ?
C4 C5 C6 C1 -1.1(2) . . . . ?
C6 C1 C2 O1 -178.87(13) . . . . ?
C6 C1 C2 C3 1.3(2) . . . . ?
C7 S1 N1 C13 -82.52(12) . . . . ?
C7 S1 C1 C2 -22.19(13) . . . . ?
C7 S1 C1 C6 161.52(11) . . . . ?
C7 C8 C9 C10 -0.1(2) . . . . ?
C8 O1 C2 C1 18.5(2) . . . . ?
C8 O1 C2 C3 -161.64(13) . . . . ?
C8 C7 C12 C11 2.8(2) . . . . ?
C8 C9 C10 C11 2.3(2) . . . . ?
C9 C10 C11 C12 -2.0(3) . . . . ?
C10 C11 C12 C7 -0.6(2) . . . . ?
C12 C7 C8 O1 176.17(13) . . . . ?
C12 C7 C8 C9 -2.4(2) . . . . ?
C13 C14 C15 C16 175.33(13) . . . . ?
C13 C14 C19 C18 -173.32(14) . . . . ?
C13 C20 C21 C22 -174.38(14) . . . . ?
C13 C20 C25 C24 174.53(13) . . . . ?
C14 C13 C20 C21 -51.41(18) . . . . ?
C14 C13 C20 C25 131.18(15) . . . . ?
C14 C15 C16 C17 -1.9(2) . . . . ?
C15 C14 C19 C18 3.8(2) . . . . ?
C15 C16 C17 C18 3.4(2) . . . . ?
C16 C17 C18 C19 -1.4(2) . . . . ?
C17 C18 C19 C14 -2.2(2) . . . . ?
C19 C14 C15 C16 -1.7(2) . . . . ?
C20 C13 C14 C15 148.22(13) . . . . ?
C20 C13 C14 C19 -34.74(19) . . . . ?
C20 C21 C22 C23 -0.8(2) . . . . ?
C21 C20 C25 C24 -2.8(2) . . . . ?
C21 C22 C23 C24 -1.8(3) . . . . ?
C22 C23 C24 C25 2.0(2) . . . . ?
C23 C24 C25 C20 0.3(2) . . . . ?
C25 C20 C21 C22 3.1(2) . . . . ?
C26 S2 O2 S1 3.9(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/Et2O'
####################################################################### 
# 
# 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_mo_0840_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2062178'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2019-11-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
'gonela.vijaykumar@uni-goettingen.de '
'cgolz@gwdg.de '
'malcara@gwdg.de '
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H16 F2 N S, C F3 O3 S'
_chemical_formula_sum            'C26 H16 F5 N O3 S2'
_chemical_formula_weight         549.52
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.9164(9)
_cell_length_b                   15.2555(15)
_cell_length_c                   14.1703(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.893(4)
_cell_angle_gamma                90
_cell_volume                     2324.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.492
_cell_measurement_theta_min      2.670
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.6092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1145 before and 0.0398 after correction. The Ratio of minimum to maximum transmission is 0.9383. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.248
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            75701
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.537
_diffrn_reflns_theta_min         2.183
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture AgMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6543
_reflns_number_total             7099
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'XT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7099
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+2.0569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1066
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_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 0.87507(3) 0.43985(2) 0.37125(2) 0.01796(8) Uani 1 1 d . . . . .
F1 F 1.16605(9) 0.13289(6) 0.50575(7) 0.02404(19) Uani 1 1 d . . . . .
F2 F 0.81789(10) 0.46003(8) 0.76941(7) 0.0343(2) Uani 1 1 d . . . . .
N1 N 0.72963(11) 0.40254(8) 0.32369(9) 0.0196(2) Uani 1 1 d . . . . .
C1 C 0.95840(12) 0.34162(9) 0.40084(9) 0.0155(2) Uani 1 1 d . . . . .
C2 C 0.97324(11) 0.32407(8) 0.49922(9) 0.0132(2) Uani 1 1 d . . . . .
C3 C 1.04468(12) 0.25259(9) 0.53579(9) 0.0153(2) Uani 1 1 d . . . . .
H3 H 1.057657 0.238848 0.602149 0.018 Uiso 1 1 calc R U . . .
C4 C 1.09611(12) 0.20224(9) 0.47148(10) 0.0175(2) Uani 1 1 d . . . . .
C5 C 1.08162(13) 0.21917(10) 0.37419(10) 0.0209(3) Uani 1 1 d . . . . .
H5 H 1.118948 0.182024 0.333385 0.025 Uiso 1 1 calc R U . . .
C6 C 1.01165(13) 0.29132(10) 0.33707(10) 0.0202(3) Uani 1 1 d . . . . .
H6 H 1.000782 0.305552 0.270882 0.024 Uiso 1 1 calc R U . . .
C7 C 0.91083(11) 0.38885(8) 0.55102(9) 0.0142(2) Uani 1 1 d . . . . .
C8 C 0.85462(12) 0.45570(9) 0.49092(10) 0.0166(2) Uani 1 1 d . . . . .
C9 C 0.78946(13) 0.52487(10) 0.52181(12) 0.0231(3) Uani 1 1 d . . . . .
H9 H 0.754243 0.569747 0.479126 0.028 Uiso 1 1 calc R U . . .
C10 C 0.77785(14) 0.52582(10) 0.61779(13) 0.0258(3) Uani 1 1 d . . . . .
H10 H 0.733027 0.571350 0.642426 0.031 Uiso 1 1 calc R U . . .
C11 C 0.83257(13) 0.45938(11) 0.67714(11) 0.0229(3) Uani 1 1 d . . . . .
C12 C 0.90116(12) 0.39108(9) 0.64727(10) 0.0175(2) Uani 1 1 d . . . . .
H12 H 0.939645 0.347909 0.690852 0.021 Uiso 1 1 calc R U . . .
C13 C 0.67591(11) 0.44548(8) 0.24814(9) 0.0125(2) Uani 1 1 d . . . . .
C14 C 0.74115(11) 0.51283(8) 0.19924(8) 0.0116(2) Uani 1 1 d . . . . .
C15 C 0.71376(13) 0.60154(9) 0.20673(10) 0.0172(2) Uani 1 1 d . . . . .
H15 H 0.647739 0.619567 0.238082 0.021 Uiso 1 1 calc R U . . .
C16 C 0.78449(15) 0.66343(10) 0.16762(12) 0.0260(3) Uani 1 1 d . . . . .
H16 H 0.767636 0.724069 0.173688 0.031 Uiso 1 1 calc R U . . .
C17 C 0.87892(15) 0.63755(12) 0.12008(11) 0.0286(3) Uani 1 1 d . . . . .
H17 H 0.926398 0.680259 0.093472 0.034 Uiso 1 1 calc R U . . .
C18 C 0.90425(14) 0.54904(13) 0.11128(10) 0.0255(3) Uani 1 1 d . . . . .
H18 H 0.968347 0.531324 0.077762 0.031 Uiso 1 1 calc R U . . .
C19 C 0.83656(12) 0.48630(10) 0.15113(9) 0.0174(2) Uani 1 1 d . . . . .
H19 H 0.854849 0.425808 0.145796 0.021 Uiso 1 1 calc R U . . .
C20 C 0.54547(11) 0.42173(8) 0.21126(9) 0.0121(2) Uani 1 1 d . . . . .
C21 C 0.48330(12) 0.45825(9) 0.12551(9) 0.0147(2) Uani 1 1 d . . . . .
H21 H 0.523930 0.500530 0.092513 0.018 Uiso 1 1 calc R U . . .
C22 C 0.36230(13) 0.43272(9) 0.08865(10) 0.0179(2) Uani 1 1 d . . . . .
H22 H 0.320439 0.457708 0.030557 0.021 Uiso 1 1 calc R U . . .
C23 C 0.30218(12) 0.37072(9) 0.13647(10) 0.0178(2) Uani 1 1 d . . . . .
H23 H 0.220107 0.352554 0.110366 0.021 Uiso 1 1 calc R U . . .
C24 C 0.36271(12) 0.33525(9) 0.22289(10) 0.0164(2) Uani 1 1 d . . . . .
H24 H 0.321199 0.293553 0.255958 0.020 Uiso 1 1 calc R U . . .
C25 C 0.48346(12) 0.36073(9) 0.26072(9) 0.0147(2) Uani 1 1 d . . . . .
H25 H 0.524019 0.336972 0.319872 0.018 Uiso 1 1 calc R U . . .
S2 S 0.42098(3) 0.26188(2) 0.55098(2) 0.01372(8) Uani 1 1 d . . . . .
F3 F 0.50215(13) 0.42375(8) 0.55630(16) 0.0708(6) Uani 1 1 d . . . . .
F4 F 0.63047(10) 0.33000(9) 0.51894(8) 0.0373(3) Uani 1 1 d . . . . .
F5 F 0.60410(12) 0.34047(10) 0.66373(8) 0.0493(4) Uani 1 1 d . . . . .
O1 O 0.37625(11) 0.27118(9) 0.45015(8) 0.0279(3) Uani 1 1 d . . . . .
O2 O 0.33598(11) 0.29052(10) 0.61194(9) 0.0350(3) Uani 1 1 d . . . . .
O3 O 0.48567(11) 0.18189(8) 0.58042(11) 0.0323(3) Uani 1 1 d . . . . .
C26 C 0.54474(14) 0.34329(10) 0.57343(11) 0.0214(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
S1 N1 1.7121(12) . ?
S1 C1 1.7658(14) . ?
S1 C8 1.7647(15) . ?
F1 C4 1.3457(16) . ?
F2 C11 1.3443(18) . ?
N1 C13 1.3052(16) . ?
C1 C2 1.4014(17) . ?
C1 C6 1.387(2) . ?
C2 C3 1.3882(18) . ?
C2 C7 1.4668(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3825(19) . ?
C4 C5 1.385(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.4008(18) . ?
C7 C12 1.3864(19) . ?
C8 C9 1.385(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(2) . ?
C11 C12 1.391(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.4875(17) . ?
C13 C20 1.4751(17) . ?
C14 C15 1.3938(17) . ?
C14 C19 1.3991(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.4015(17) . ?
C20 C25 1.4066(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.3901(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.3968(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.3904(18) . ?
C25 H25 0.9500 . ?
S2 O1 1.4354(11) . ?
S2 O2 1.4398(12) . ?
S2 O3 1.4355(12) . ?
S2 C26 1.8225(15) . ?
F3 C26 1.3202(19) . ?
F4 C26 1.3272(18) . ?
F5 C26 1.3319(18) . ?

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 S1 C1 102.50(6) . . ?
N1 S1 C8 99.32(6) . . ?
C8 S1 C1 91.90(6) . . ?
C13 N1 S1 114.31(9) . . ?
C2 C1 S1 111.41(10) . . ?
C6 C1 S1 124.84(10) . . ?
C6 C1 C2 123.55(13) . . ?
C1 C2 C7 112.64(11) . . ?
C3 C2 C1 118.88(12) . . ?
C3 C2 C7 128.45(12) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 C2 117.13(12) . . ?
C4 C3 H3 121.4 . . ?
F1 C4 C3 117.93(12) . . ?
F1 C4 C5 117.82(13) . . ?
C3 C4 C5 124.25(13) . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.06(13) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 117.12(13) . . ?
C1 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
C8 C7 C2 112.26(12) . . ?
C12 C7 C2 129.00(12) . . ?
C12 C7 C8 118.73(13) . . ?
C7 C8 S1 111.71(10) . . ?
C9 C8 S1 124.39(11) . . ?
C9 C8 C7 123.90(14) . . ?
C8 C9 H9 121.4 . . ?
C8 C9 C10 117.14(14) . . ?
C10 C9 H9 121.4 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.01(14) . . ?
C11 C10 H10 120.5 . . ?
F2 C11 C10 118.30(14) . . ?
F2 C11 C12 117.51(14) . . ?
C10 C11 C12 124.19(15) . . ?
C7 C12 C11 116.99(13) . . ?
C7 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
N1 C13 C14 123.03(11) . . ?
N1 C13 C20 115.96(11) . . ?
C20 C13 C14 120.99(10) . . ?
C15 C14 C13 120.60(11) . . ?
C15 C14 C19 120.35(12) . . ?
C19 C14 C13 118.90(12) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.13(13) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.72(15) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.89(14) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.42(14) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 120.3 . . ?
C18 C19 C14 119.47(14) . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C13 120.24(11) . . ?
C21 C20 C25 119.48(11) . . ?
C25 C20 C13 120.26(11) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.11(12) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.30(12) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.90(12) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.27(12) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.90(12) . . ?
C24 C25 H25 120.1 . . ?
O1 S2 O2 115.03(8) . . ?
O1 S2 O3 116.07(9) . . ?
O1 S2 C26 102.80(7) . . ?
O2 S2 C26 102.91(8) . . ?
O3 S2 O2 114.78(9) . . ?
O3 S2 C26 102.45(7) . . ?
F3 C26 S2 111.98(11) . . ?
F3 C26 F4 107.24(15) . . ?
F3 C26 F5 107.73(16) . . ?
F4 C26 S2 111.72(11) . . ?
F4 C26 F5 106.18(13) . . ?
F5 C26 S2 111.68(11) . . ?

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 C13 C14 8.02(18) . . . . ?
S1 N1 C13 C20 -173.60(9) . . . . ?
S1 C1 C2 C3 -175.30(10) . . . . ?
S1 C1 C2 C7 2.90(13) . . . . ?
S1 C1 C6 C5 175.50(10) . . . . ?
S1 C8 C9 C10 177.48(11) . . . . ?
F1 C4 C5 C6 -178.88(12) . . . . ?
F2 C11 C12 C7 177.10(12) . . . . ?
N1 S1 C1 C2 -102.06(10) . . . . ?
N1 S1 C1 C6 82.84(13) . . . . ?
N1 S1 C8 C7 103.70(10) . . . . ?
N1 S1 C8 C9 -75.38(13) . . . . ?
N1 C13 C14 C15 -107.70(16) . . . . ?
N1 C13 C14 C19 67.91(17) . . . . ?
N1 C13 C20 C21 -174.14(13) . . . . ?
N1 C13 C20 C25 4.38(18) . . . . ?
C1 S1 N1 C13 -139.06(11) . . . . ?
C1 S1 C8 C7 0.71(10) . . . . ?
C1 S1 C8 C9 -178.37(12) . . . . ?
C1 C2 C3 C4 -0.64(18) . . . . ?
C1 C2 C7 C8 -2.41(15) . . . . ?
C1 C2 C7 C12 177.25(13) . . . . ?
C2 C1 C6 C5 1.0(2) . . . . ?
C2 C3 C4 F1 179.74(11) . . . . ?
C2 C3 C4 C5 0.6(2) . . . . ?
C2 C7 C8 S1 0.80(14) . . . . ?
C2 C7 C8 C9 179.88(12) . . . . ?
C2 C7 C12 C11 -178.02(13) . . . . ?
C3 C2 C7 C8 175.58(13) . . . . ?
C3 C2 C7 C12 -4.8(2) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C4 C5 C6 C1 -1.0(2) . . . . ?
C6 C1 C2 C3 -0.13(19) . . . . ?
C6 C1 C2 C7 178.07(12) . . . . ?
C7 C2 C3 C4 -178.52(12) . . . . ?
C7 C8 C9 C10 -1.5(2) . . . . ?
C8 S1 N1 C13 126.88(11) . . . . ?
C8 S1 C1 C2 -2.08(10) . . . . ?
C8 S1 C1 C6 -177.18(12) . . . . ?
C8 C7 C12 C11 1.62(19) . . . . ?
C8 C9 C10 C11 0.9(2) . . . . ?
C9 C10 C11 F2 -178.38(13) . . . . ?
C9 C10 C11 C12 1.0(2) . . . . ?
C10 C11 C12 C7 -2.2(2) . . . . ?
C12 C7 C8 S1 -178.90(10) . . . . ?
C12 C7 C8 C9 0.2(2) . . . . ?
C13 C14 C15 C16 174.07(12) . . . . ?
C13 C14 C19 C18 -175.29(12) . . . . ?
C13 C20 C21 C22 177.04(12) . . . . ?
C13 C20 C25 C24 -176.64(12) . . . . ?
C14 C13 C20 C21 4.29(18) . . . . ?
C14 C13 C20 C25 -177.20(12) . . . . ?
C14 C15 C16 C17 1.4(2) . . . . ?
C15 C14 C19 C18 0.33(19) . . . . ?
C15 C16 C17 C18 -0.2(2) . . . . ?
C16 C17 C18 C19 -0.9(2) . . . . ?
C17 C18 C19 C14 0.9(2) . . . . ?
C19 C14 C15 C16 -1.5(2) . . . . ?
C20 C13 C14 C15 73.99(16) . . . . ?
C20 C13 C14 C19 -110.40(14) . . . . ?
C20 C21 C22 C23 -0.1(2) . . . . ?
C21 C20 C25 C24 1.89(19) . . . . ?
C21 C22 C23 C24 1.3(2) . . . . ?
C22 C23 C24 C25 -0.9(2) . . . . ?
C23 C24 C25 C20 -0.7(2) . . . . ?
C25 C20 C21 C22 -1.5(2) . . . . ?
O1 S2 C26 F3 63.27(16) . . . . ?
O1 S2 C26 F4 -57.04(13) . . . . ?
O1 S2 C26 F5 -175.80(12) . . . . ?
O2 S2 C26 F3 -56.55(16) . . . . ?
O2 S2 C26 F4 -176.86(12) . . . . ?
O2 S2 C26 F5 64.38(14) . . . . ?
O3 S2 C26 F3 -175.95(15) . . . . ?
O3 S2 C26 F4 63.73(13) . . . . ?
O3 S2 C26 F5 -55.03(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/Et2O'
####################################################################### 
# 
# 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_1072_p21c
_database_code_depnum_ccdc_archive 'CCDC 2063034'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2020-07-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
zhen.li@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 N O2 S'
_chemical_formula_sum            'C26 H21 N O2 S'
_chemical_formula_weight         411.50
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.890(3)
_cell_length_b                   17.696(4)
_cell_length_c                   9.0179(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.136(6)
_cell_angle_gamma                90
_cell_volume                     2031.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      31.570
_cell_measurement_theta_min      2.300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.7681
_exptl_absorpt_correction_T_min  0.7321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0816 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.9531.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 -2.00 0.0230
-1.00 -1.00 2.00 0.0740
-2.00 0.00 -1.00 0.0240
2.00 0.00 1.00 0.0620
2.00 -1.00 0.00 0.0560
-2.00 1.00 0.00 0.0220
1.00 -2.00 2.00 0.0780
-2.00 2.00 -1.00 0.0220
-2.00 1.00 1.00 0.0510
0.00 -1.00 1.00 0.0730
0.00 -2.00 1.00 0.0870
-1.00 2.00 2.00 0.0550
0.00 -1.00 0.00 0.1020
0.00 -2.00 -1.00 0.0600
0.00 -1.00 -1.00 0.0390
0.00 1.00 1.00 0.0530
1.00 1.00 1.00 0.0520

_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.107
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            52320
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.991
_diffrn_reflns_theta_min         2.302
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker D8 Venture CuMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5437
_reflns_number_total             6915
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         6915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+1.5032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1291
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_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 0.34373(3) 0.59597(2) 0.52470(4) 0.01921(9) Uani 1 1 d . . . . .
O1 O 0.41355(9) 0.55666(6) 0.64298(12) 0.0250(2) Uani 1 1 d . . . . .
O2 O 0.02874(10) 0.24969(7) 0.56819(16) 0.0343(3) Uani 1 1 d . . . . .
N1 N 0.25709(10) 0.55196(7) 0.42688(14) 0.0225(2) Uani 1 1 d . . . . .
C1 C 0.42660(11) 0.65503(8) 0.43314(15) 0.0198(3) Uani 1 1 d . . . . .
C2 C 0.50420(12) 0.63189(9) 0.35366(17) 0.0251(3) Uani 1 1 d . . . . .
H2 H 0.518136 0.579819 0.340346 0.030 Uiso 1 1 calc R U . . .
C3 C 0.56111(13) 0.68788(10) 0.29393(18) 0.0308(3) Uani 1 1 d . . . . .
H3 H 0.614854 0.674141 0.238174 0.037 Uiso 1 1 calc R U . . .
C4 C 0.53985(13) 0.76399(10) 0.31528(19) 0.0308(3) Uani 1 1 d . . . . .
H4 H 0.579806 0.801394 0.274057 0.037 Uiso 1 1 calc R U . . .
C5 C 0.46186(12) 0.78632(9) 0.39517(16) 0.0249(3) Uani 1 1 d . . . . .
H5 H 0.448139 0.838406 0.408628 0.030 Uiso 1 1 calc R U . . .
C6 C 0.40387(11) 0.73108(8) 0.45546(15) 0.0198(3) Uani 1 1 d . . . . .
C7 C 0.31870(11) 0.74183(8) 0.54393(15) 0.0194(2) Uani 1 1 d . . . . .
C8 C 0.27805(11) 0.67375(8) 0.58714(15) 0.0197(3) Uani 1 1 d . . . . .
C9 C 0.19708(12) 0.66978(9) 0.67071(17) 0.0247(3) Uani 1 1 d . . . . .
H9 H 0.170528 0.622513 0.697697 0.030 Uiso 1 1 calc R U . . .
C10 C 0.15601(13) 0.73736(9) 0.71374(18) 0.0278(3) Uani 1 1 d . . . . .
H10 H 0.100561 0.736691 0.771675 0.033 Uiso 1 1 calc R U . . .
C11 C 0.19552(13) 0.80609(9) 0.67255(17) 0.0262(3) Uani 1 1 d . . . . .
H11 H 0.166727 0.851839 0.703273 0.031 Uiso 1 1 calc R U . . .
C12 C 0.27634(12) 0.80909(8) 0.58730(16) 0.0231(3) Uani 1 1 d . . . . .
H12 H 0.302237 0.856350 0.559091 0.028 Uiso 1 1 calc R U . . .
C13 C 0.28432(11) 0.47775(8) 0.36770(16) 0.0215(3) Uani 1 1 d . . . . .
H13 H 0.359338 0.466044 0.408397 0.026 Uiso 1 1 calc R U . . .
C14 C 0.21469(11) 0.41695(8) 0.42045(16) 0.0217(3) Uani 1 1 d . . . . .
C15 C 0.12264(13) 0.43369(9) 0.47761(19) 0.0283(3) Uani 1 1 d . . . . .
H15 H 0.101612 0.484859 0.484424 0.034 Uiso 1 1 calc R U . . .
C16 C 0.06164(13) 0.37658(9) 0.5245(2) 0.0312(3) Uani 1 1 d . . . . .
H16 H -0.001163 0.388684 0.561967 0.037 Uiso 1 1 calc R U . . .
C17 C 0.09257(12) 0.30142(8) 0.51654(18) 0.0250(3) Uani 1 1 d . . . . .
C18 C 0.18302(13) 0.28379(9) 0.4600(2) 0.0294(3) Uani 1 1 d . . . . .
H18 H 0.203944 0.232617 0.452780 0.035 Uiso 1 1 calc R U . . .
C19 C 0.24312(13) 0.34187(9) 0.4137(2) 0.0302(3) Uani 1 1 d . . . . .
H19 H 0.305829 0.329533 0.376168 0.036 Uiso 1 1 calc R U . . .
C20 C 0.27150(12) 0.48111(8) 0.19663(16) 0.0227(3) Uani 1 1 d . . . . .
C21 C 0.35756(13) 0.46864(9) 0.12483(18) 0.0278(3) Uani 1 1 d . . . . .
H21 H 0.424370 0.458629 0.182670 0.033 Uiso 1 1 calc R U . . .
C22 C 0.34682(15) 0.47067(10) -0.0313(2) 0.0339(4) Uani 1 1 d . . . . .
H22 H 0.406528 0.462864 -0.079049 0.041 Uiso 1 1 calc R U . . .
C23 C 0.25009(15) 0.48395(10) -0.11677(19) 0.0338(4) Uani 1 1 d . . . . .
H23 H 0.242551 0.484000 -0.223292 0.041 Uiso 1 1 calc R U . . .
C24 C 0.16433(14) 0.49716(10) -0.04640(19) 0.0317(3) Uani 1 1 d . . . . .
H24 H 0.097785 0.507198 -0.104990 0.038 Uiso 1 1 calc R U . . .
C25 C 0.17424(13) 0.49595(9) 0.10963(18) 0.0271(3) Uani 1 1 d . . . . .
H25 H 0.114648 0.505246 0.156860 0.032 Uiso 1 1 calc R U . . .
C26 C 0.05475(16) 0.17209(9) 0.5521(2) 0.0397(4) Uani 1 1 d . . . . .
H26A H 0.053486 0.160523 0.445522 0.060 Uiso 1 1 calc R U . . .
H26B H 0.003470 0.140222 0.592040 0.060 Uiso 1 1 calc R U . . .
H26C H 0.125144 0.162199 0.607576 0.060 Uiso 1 1 calc R U . . .


_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 O1 1.4584(11) . ?
S1 N1 1.5230(13) . ?
S1 C1 1.7874(14) . ?
S1 C8 1.7548(14) . ?
O2 C17 1.3615(18) . ?
O2 C26 1.426(2) . ?
N1 C13 1.4806(18) . ?
C1 C2 1.382(2) . ?
C1 C6 1.3986(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.3925(19) . ?
C6 C7 1.468(2) . ?
C7 C8 1.3938(19) . ?
C7 C12 1.391(2) . ?
C8 C9 1.383(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(2) . ?
C12 H12 0.9500 . ?
C13 H13 1.0000 . ?
C13 C14 1.525(2) . ?
C13 C20 1.526(2) . ?
C14 C15 1.398(2) . ?
C14 C19 1.382(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(2) . ?
C17 C18 1.380(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(2) . ?
C20 C25 1.394(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(2) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
O1 S1 N1 119.36(7) . . ?
O1 S1 C1 105.79(7) . . ?
O1 S1 C8 114.37(7) . . ?
N1 S1 C1 117.94(7) . . ?
N1 S1 C8 103.90(7) . . ?
C8 S1 C1 92.51(7) . . ?
C17 O2 C26 116.61(14) . . ?
C13 N1 S1 117.93(10) . . ?
C2 C1 S1 126.95(11) . . ?
C2 C1 C6 123.04(13) . . ?
C6 C1 S1 110.00(10) . . ?
C1 C2 H2 121.3 . . ?
C1 C2 C3 117.34(15) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.49(15) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.52(15) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.82(15) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C7 113.24(12) . . ?
C5 C6 C1 118.79(14) . . ?
C5 C6 C7 127.97(13) . . ?
C8 C7 C6 112.74(12) . . ?
C12 C7 C6 128.63(13) . . ?
C12 C7 C8 118.63(13) . . ?
C7 C8 S1 111.49(10) . . ?
C9 C8 S1 125.41(11) . . ?
C9 C8 C7 123.09(13) . . ?
C8 C9 H9 121.2 . . ?
C8 C9 C10 117.59(14) . . ?
C10 C9 H9 121.2 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.43(14) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.26(14) . . ?
C12 C11 H11 119.4 . . ?
C7 C12 H12 120.5 . . ?
C11 C12 C7 118.99(13) . . ?
C11 C12 H12 120.5 . . ?
N1 C13 H13 108.8 . . ?
N1 C13 C14 109.17(11) . . ?
N1 C13 C20 109.63(12) . . ?
C14 C13 H13 108.8 . . ?
C14 C13 C20 111.61(11) . . ?
C20 C13 H13 108.8 . . ?
C15 C14 C13 122.79(13) . . ?
C19 C14 C13 119.42(13) . . ?
C19 C14 C15 117.79(14) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.88(14) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.94(15) . . ?
C17 C16 H16 120.0 . . ?
O2 C17 C16 115.51(14) . . ?
O2 C17 C18 124.48(14) . . ?
C18 C17 C16 120.00(14) . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.17(14) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 C18 122.21(15) . . ?
C14 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C21 C20 C13 119.93(14) . . ?
C21 C20 C25 118.77(14) . . ?
C25 C20 C13 121.29(13) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.58(16) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.38(16) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.44(16) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.70(16) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.10(15) . . ?
C24 C25 H25 120.0 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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 C13 C14 121.84(12) . . . . ?
S1 N1 C13 C20 -115.62(12) . . . . ?
S1 C1 C2 C3 -178.64(12) . . . . ?
S1 C1 C6 C5 178.69(11) . . . . ?
S1 C1 C6 C7 -0.97(15) . . . . ?
S1 C8 C9 C10 178.36(12) . . . . ?
O1 S1 N1 C13 -45.13(13) . . . . ?
O1 S1 C1 C2 63.83(14) . . . . ?
O1 S1 C1 C6 -114.83(10) . . . . ?
O1 S1 C8 C7 107.15(11) . . . . ?
O1 S1 C8 C9 -71.92(15) . . . . ?
O2 C17 C18 C19 -178.54(16) . . . . ?
N1 S1 C1 C2 -72.78(15) . . . . ?
N1 S1 C1 C6 108.55(11) . . . . ?
N1 S1 C8 C7 -121.05(11) . . . . ?
N1 S1 C8 C9 59.88(14) . . . . ?
N1 C13 C14 C15 16.30(19) . . . . ?
N1 C13 C14 C19 -163.02(14) . . . . ?
N1 C13 C20 C21 118.89(15) . . . . ?
N1 C13 C20 C25 -61.65(17) . . . . ?
C1 S1 N1 C13 85.54(12) . . . . ?
C1 S1 C8 C7 -1.45(11) . . . . ?
C1 S1 C8 C9 179.48(13) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C1 C6 C7 C8 -0.09(17) . . . . ?
C1 C6 C7 C12 179.84(14) . . . . ?
C2 C1 C6 C5 0.0(2) . . . . ?
C2 C1 C6 C7 -179.70(13) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C4 C5 C6 C1 0.0(2) . . . . ?
C4 C5 C6 C7 179.65(14) . . . . ?
C5 C6 C7 C8 -179.72(14) . . . . ?
C5 C6 C7 C12 0.2(2) . . . . ?
C6 C1 C2 C3 -0.1(2) . . . . ?
C6 C7 C8 S1 1.14(15) . . . . ?
C6 C7 C8 C9 -179.76(13) . . . . ?
C6 C7 C12 C11 -179.63(14) . . . . ?
C7 C8 C9 C10 -0.6(2) . . . . ?
C8 S1 N1 C13 -173.95(10) . . . . ?
C8 S1 C1 C2 -179.96(14) . . . . ?
C8 S1 C1 C6 1.37(11) . . . . ?
C8 C7 C12 C11 0.3(2) . . . . ?
C8 C9 C10 C11 0.3(2) . . . . ?
C9 C10 C11 C12 0.3(2) . . . . ?
C10 C11 C12 C7 -0.6(2) . . . . ?
C12 C7 C8 S1 -178.80(11) . . . . ?
C12 C7 C8 C9 0.3(2) . . . . ?
C13 C14 C15 C16 -179.94(15) . . . . ?
C13 C14 C19 C18 -179.98(15) . . . . ?
C13 C20 C21 C22 179.26(14) . . . . ?
C13 C20 C25 C24 -178.68(14) . . . . ?
C14 C13 C20 C21 -120.03(15) . . . . ?
C14 C13 C20 C25 59.42(18) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
C15 C14 C19 C18 0.7(3) . . . . ?
C15 C16 C17 O2 178.63(16) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C17 C18 C19 C14 -0.9(3) . . . . ?
C19 C14 C15 C16 -0.6(2) . . . . ?
C20 C13 C14 C15 -105.05(16) . . . . ?
C20 C13 C14 C19 75.63(18) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C21 C20 C25 C24 0.8(2) . . . . ?
C21 C22 C23 C24 1.7(3) . . . . ?
C22 C23 C24 C25 -1.1(3) . . . . ?
C23 C24 C25 C20 -0.1(2) . . . . ?
C25 C20 C21 C22 -0.2(2) . . . . ?
C26 O2 C17 C16 175.94(16) . . . . ?
C26 O2 C17 C18 -4.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM and diethylether'
####################################################################### 
# 
# 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_mo_0867_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2062177'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_mo_0867_cg_0m       
;
PROBLEM: Short Inter D...A Contact  S1       ..O1       .       2.78 Ang.
RESPONSE: Genuine chlacogenic interaction between cationic sulfurane and anionic triflate
;
# Added during the CSD deposition process: Tuesday 09 February 2021 10:34 AM
# end Validation Reply Form

_audit_creation_date             2019-11-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
'gonela.vijaykumar@uni-goettingen.de '
'cgolz@gwdg.de '
'malcara@gwdg.de '
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H22 F3 N O3 S2'
_chemical_formula_sum            'C32 H22 F3 N O3 S2'
_chemical_formula_weight         589.62
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.266(2)
_cell_length_b                   10.436(2)
_cell_length_c                   13.703(3)
_cell_angle_alpha                77.481(7)
_cell_angle_beta                 74.186(7)
_cell_angle_gamma                87.828(8)
_cell_volume                     1378.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.239
_cell_measurement_theta_min      2.796
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.6943
_exptl_absorpt_correction_T_min  0.6561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1133 before and 0.0551 after correction. The Ratio of minimum to maximum transmission is 0.9450. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.092
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            75438
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_min         2.000
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture AgMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5672
_reflns_number_total             6830
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'XT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+1.4705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1126
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_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 0.75502(4) 0.75099(4) 0.76781(3) 0.01584(11) Uani 1 1 d . . . . .
N1 N 0.84543(14) 0.61654(14) 0.80729(11) 0.0174(3) Uani 1 1 d . . . . .
C1 C 0.59868(17) 0.70998(17) 0.86323(13) 0.0177(3) Uani 1 1 d . . . . .
C2 C 0.58132(17) 0.78008(16) 0.94199(13) 0.0177(3) Uani 1 1 d . . . . .
C3 C 0.69526(17) 0.87140(16) 0.92393(13) 0.0173(3) Uani 1 1 d . . . . .
C4 C 0.79864(17) 0.86289(16) 0.83528(13) 0.0167(3) Uani 1 1 d . . . . .
C5 C 0.91853(18) 0.93589(17) 0.80297(14) 0.0209(3) Uani 1 1 d . . . . .
H5 H 0.987154 0.926854 0.742497 0.025 Uiso 1 1 calc R U . . .
C6 C 0.93398(19) 1.02307(18) 0.86304(15) 0.0241(4) Uani 1 1 d . . . . .
H6 H 1.015369 1.073844 0.844378 0.029 Uiso 1 1 calc R U . . .
C7 C 0.83106(19) 1.03639(18) 0.95022(14) 0.0240(4) Uani 1 1 d . . . . .
H7 H 0.842414 1.098030 0.989269 0.029 Uiso 1 1 calc R U . . .
C8 C 0.71165(18) 0.96120(17) 0.98150(13) 0.0203(3) Uani 1 1 d . . . . .
H8 H 0.642383 0.971173 1.041344 0.024 Uiso 1 1 calc R U . . .
C9 C 0.46471(18) 0.75487(18) 1.02484(14) 0.0217(3) Uani 1 1 d . . . . .
H9 H 0.450126 0.799491 1.080287 0.026 Uiso 1 1 calc R U . . .
C10 C 0.37004(19) 0.66282(18) 1.02454(15) 0.0245(4) Uani 1 1 d . . . . .
H10 H 0.290608 0.644647 1.080914 0.029 Uiso 1 1 calc R U . . .
C11 C 0.38863(19) 0.59691(18) 0.94408(15) 0.0252(4) Uani 1 1 d . . . . .
H11 H 0.321518 0.535625 0.945782 0.030 Uiso 1 1 calc R U . . .
C12 C 0.50500(18) 0.61989(17) 0.86076(14) 0.0218(3) Uani 1 1 d . . . . .
H12 H 0.519130 0.575755 0.805070 0.026 Uiso 1 1 calc R U . . .
C13 C 0.95417(16) 0.59732(16) 0.73734(12) 0.0154(3) Uani 1 1 d . . . . .
C14 C 1.03976(16) 0.48832(16) 0.77000(13) 0.0165(3) Uani 1 1 d . . . . .
C15 C 1.13661(17) 0.43740(17) 0.69525(13) 0.0188(3) Uani 1 1 d . . . . .
H15 H 1.147665 0.473108 0.623480 0.023 Uiso 1 1 calc R U . . .
C16 C 1.21643(18) 0.33469(17) 0.72620(14) 0.0215(3) Uani 1 1 d . . . . .
H16 H 1.280385 0.298427 0.675562 0.026 Uiso 1 1 calc R U . . .
C17 C 1.20298(19) 0.28498(18) 0.83082(15) 0.0241(4) Uani 1 1 d . . . . .
H17 H 1.259711 0.216479 0.851678 0.029 Uiso 1 1 calc R U . . .
C18 C 1.1065(2) 0.33503(19) 0.90571(14) 0.0261(4) Uani 1 1 d . . . . .
H18 H 1.097021 0.300151 0.977401 0.031 Uiso 1 1 calc R U . . .
C19 C 1.02492(18) 0.43529(18) 0.87544(13) 0.0210(3) Uani 1 1 d . . . . .
H19 H 0.958333 0.468485 0.926453 0.025 Uiso 1 1 calc R U . . .
C20 C 1.00324(16) 0.68290(16) 0.63121(12) 0.0160(3) Uani 1 1 d . . . . .
C21 C 0.92888(17) 0.70036(16) 0.55718(13) 0.0173(3) Uani 1 1 d . . . . .
C22 C 0.97735(19) 0.79367(18) 0.46465(13) 0.0220(3) Uani 1 1 d . . . . .
H22 H 0.928265 0.807926 0.413792 0.026 Uiso 1 1 calc R U . . .
C23 C 1.09572(19) 0.86559(18) 0.44598(14) 0.0246(4) Uani 1 1 d . . . . .
H23 H 1.126149 0.929095 0.382990 0.030 Uiso 1 1 calc R U . . .
C24 C 1.17019(18) 0.84568(18) 0.51848(14) 0.0229(4) Uani 1 1 d . . . . .
H24 H 1.251824 0.894407 0.505078 0.028 Uiso 1 1 calc R U . . .
C25 C 1.12403(17) 0.75380(17) 0.61072(13) 0.0199(3) Uani 1 1 d . . . . .
H25 H 1.174940 0.738937 0.660393 0.024 Uiso 1 1 calc R U . . .
C26 C 0.80384(17) 0.62141(17) 0.57546(13) 0.0183(3) Uani 1 1 d . . . . .
C27 C 0.68665(18) 0.68272(18) 0.55647(13) 0.0218(3) Uani 1 1 d . . . . .
H27 H 0.687162 0.775069 0.531435 0.026 Uiso 1 1 calc R U . . .
C28 C 0.56937(19) 0.6082(2) 0.57434(15) 0.0269(4) Uani 1 1 d . . . . .
H28 H 0.490062 0.649621 0.561112 0.032 Uiso 1 1 calc R U . . .
C29 C 0.5685(2) 0.4734(2) 0.61144(16) 0.0294(4) Uani 1 1 d . . . . .
H29 H 0.488032 0.423016 0.624353 0.035 Uiso 1 1 calc R U . . .
C30 C 0.6841(2) 0.4117(2) 0.62980(16) 0.0283(4) Uani 1 1 d . . . . .
H30 H 0.683032 0.319311 0.654770 0.034 Uiso 1 1 calc R U . . .
C31 C 0.80147(19) 0.48533(18) 0.61160(14) 0.0224(4) Uani 1 1 d . . . . .
H31 H 0.880809 0.442868 0.623820 0.027 Uiso 1 1 calc R U . . .
S2 S 0.50901(4) 1.05537(4) 0.69547(3) 0.01802(11) Uani 1 1 d . . . . .
F1 F 0.32827(13) 0.87507(13) 0.81487(11) 0.0421(3) Uani 1 1 d . . . . .
F2 F 0.25167(11) 1.01959(13) 0.70815(11) 0.0367(3) Uani 1 1 d . . . . .
F3 F 0.38252(14) 0.87045(15) 0.65254(13) 0.0479(4) Uani 1 1 d . . . . .
O1 O 0.61951(12) 0.96526(12) 0.68521(10) 0.0229(3) Uani 1 1 d . . . . .
O2 O 0.50591(14) 1.14845(14) 0.60237(11) 0.0299(3) Uani 1 1 d . . . . .
O3 O 0.48082(15) 1.10896(16) 0.78667(12) 0.0344(3) Uani 1 1 d . . . . .
C32 C 0.36101(19) 0.94967(18) 0.71839(16) 0.0252(4) 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
S1 N1 1.7230(15) . ?
S1 C1 1.7704(17) . ?
S1 C4 1.7754(17) . ?
S1 O1 2.7823(14) . ?
N1 C13 1.299(2) . ?
C1 C2 1.400(2) . ?
C1 C12 1.382(2) . ?
C2 C3 1.470(2) . ?
C2 C9 1.395(2) . ?
C3 C4 1.395(2) . ?
C3 C8 1.391(2) . ?
C4 C5 1.385(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.394(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.478(2) . ?
C13 C20 1.496(2) . ?
C14 C15 1.400(2) . ?
C14 C19 1.399(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.406(2) . ?
C20 C25 1.398(2) . ?
C21 C22 1.400(2) . ?
C21 C26 1.485(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.402(2) . ?
C26 C31 1.398(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(3) . ?
C31 H31 0.9500 . ?
S2 O1 1.4423(13) . ?
S2 O2 1.4334(14) . ?
S2 O3 1.4324(15) . ?
S2 C32 1.8277(19) . ?
F1 C32 1.341(2) . ?
F2 C32 1.338(2) . ?
F3 C32 1.322(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
N1 S1 C1 98.77(8) . . ?
N1 S1 C4 100.35(8) . . ?
N1 S1 O1 174.66(6) . . ?
C1 S1 C4 91.60(8) . . ?
C1 S1 O1 85.11(6) . . ?
C4 S1 O1 83.13(6) . . ?
C13 N1 S1 114.34(12) . . ?
C2 C1 S1 111.64(13) . . ?
C12 C1 S1 124.43(14) . . ?
C12 C1 C2 123.93(16) . . ?
C1 C2 C3 112.50(15) . . ?
C9 C2 C1 118.32(16) . . ?
C9 C2 C3 129.18(16) . . ?
C4 C3 C2 112.55(15) . . ?
C8 C3 C2 129.30(16) . . ?
C8 C3 C4 118.15(16) . . ?
C3 C4 S1 111.60(13) . . ?
C5 C4 S1 124.57(13) . . ?
C5 C4 C3 123.80(16) . . ?
C4 C5 H5 121.5 . . ?
C4 C5 C6 117.04(16) . . ?
C6 C5 H5 121.5 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.46(17) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.40(17) . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C7 119.11(16) . . ?
C3 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C2 C9 H9 120.7 . . ?
C10 C9 C2 118.56(17) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.81(17) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.61(17) . . ?
C12 C11 H11 119.7 . . ?
C1 C12 C11 116.74(17) . . ?
C1 C12 H12 121.6 . . ?
C11 C12 H12 121.6 . . ?
N1 C13 C14 116.23(14) . . ?
N1 C13 C20 124.99(15) . . ?
C14 C13 C20 118.58(14) . . ?
C15 C14 C13 120.04(15) . . ?
C19 C14 C13 120.45(15) . . ?
C19 C14 C15 119.50(16) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.89(16) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.09(17) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.31(17) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.85(17) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.32(16) . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C13 122.84(15) . . ?
C25 C20 C13 116.48(14) . . ?
C25 C20 C21 120.52(15) . . ?
C20 C21 C26 121.30(15) . . ?
C22 C21 C20 117.90(16) . . ?
C22 C21 C26 120.80(15) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.15(16) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.61(16) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.23(17) . . ?
C25 C24 H24 120.4 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.56(16) . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C21 120.26(16) . . ?
C31 C26 C21 120.54(16) . . ?
C31 C26 C27 119.20(16) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.98(17) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.98(18) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.48(18) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.81(18) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.53(18) . . ?
C30 C31 H31 119.7 . . ?
O1 S2 C32 103.13(8) . . ?
O2 S2 O1 115.49(8) . . ?
O2 S2 C32 102.83(9) . . ?
O3 S2 O1 114.91(9) . . ?
O3 S2 O2 114.61(10) . . ?
O3 S2 C32 103.42(9) . . ?
S2 O1 S1 151.00(8) . . ?
F1 C32 S2 111.50(13) . . ?
F2 C32 S2 111.76(13) . . ?
F2 C32 F1 106.55(16) . . ?
F3 C32 S2 111.45(13) . . ?
F3 C32 F1 107.80(17) . . ?
F3 C32 F2 107.54(16) . . ?

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 C13 C14 176.10(11) . . . . ?
S1 N1 C13 C20 1.3(2) . . . . ?
S1 C1 C2 C3 1.35(18) . . . . ?
S1 C1 C2 C9 -177.80(13) . . . . ?
S1 C1 C12 C11 178.26(13) . . . . ?
S1 C4 C5 C6 177.43(13) . . . . ?
N1 S1 C1 C2 101.27(13) . . . . ?
N1 S1 C1 C12 -78.67(16) . . . . ?
N1 S1 C4 C3 -101.60(13) . . . . ?
N1 S1 C4 C5 80.11(16) . . . . ?
N1 C13 C14 C15 162.74(16) . . . . ?
N1 C13 C14 C19 -17.3(2) . . . . ?
N1 C13 C20 C21 -62.8(2) . . . . ?
N1 C13 C20 C25 112.59(19) . . . . ?
C1 S1 N1 C13 162.11(13) . . . . ?
C1 S1 C4 C3 -2.38(13) . . . . ?
C1 S1 C4 C5 179.33(16) . . . . ?
C1 C2 C3 C4 -3.2(2) . . . . ?
C1 C2 C3 C8 176.60(17) . . . . ?
C1 C2 C9 C10 -1.0(2) . . . . ?
C2 C1 C12 C11 -1.7(3) . . . . ?
C2 C3 C4 S1 3.56(18) . . . . ?
C2 C3 C4 C5 -178.14(16) . . . . ?
C2 C3 C8 C7 178.66(17) . . . . ?
C2 C9 C10 C11 -0.4(3) . . . . ?
C3 C2 C9 C10 179.99(17) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 S1 N1 C13 -104.63(13) . . . . ?
C4 S1 C1 C2 0.54(13) . . . . ?
C4 S1 C1 C12 -179.40(16) . . . . ?
C4 C3 C8 C7 -1.5(2) . . . . ?
C4 C5 C6 C7 -1.2(3) . . . . ?
C5 C6 C7 C8 1.6(3) . . . . ?
C6 C7 C8 C3 -0.2(3) . . . . ?
C8 C3 C4 S1 -176.27(12) . . . . ?
C8 C3 C4 C5 2.0(3) . . . . ?
C9 C2 C3 C4 175.83(17) . . . . ?
C9 C2 C3 C8 -4.4(3) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C10 C11 C12 C1 0.1(3) . . . . ?
C12 C1 C2 C3 -178.71(16) . . . . ?
C12 C1 C2 C9 2.1(3) . . . . ?
C13 C14 C15 C16 -179.74(15) . . . . ?
C13 C14 C19 C18 -178.91(16) . . . . ?
C13 C20 C21 C22 173.12(15) . . . . ?
C13 C20 C21 C26 -7.7(2) . . . . ?
C13 C20 C25 C24 -173.40(16) . . . . ?
C14 C13 C20 C21 122.44(17) . . . . ?
C14 C13 C20 C25 -62.1(2) . . . . ?
C14 C15 C16 C17 -1.8(3) . . . . ?
C15 C14 C19 C18 1.1(3) . . . . ?
C15 C16 C17 C18 1.9(3) . . . . ?
C16 C17 C18 C19 -0.6(3) . . . . ?
C17 C18 C19 C14 -0.9(3) . . . . ?
C19 C14 C15 C16 0.3(3) . . . . ?
C20 C13 C14 C15 -22.1(2) . . . . ?
C20 C13 C14 C19 157.88(16) . . . . ?
C20 C21 C22 C23 0.7(3) . . . . ?
C20 C21 C26 C27 133.01(17) . . . . ?
C20 C21 C26 C31 -47.1(2) . . . . ?
C21 C20 C25 C24 2.1(3) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C21 C26 C27 C28 -179.64(16) . . . . ?
C21 C26 C31 C30 179.27(16) . . . . ?
C22 C21 C26 C27 -47.8(2) . . . . ?
C22 C21 C26 C31 132.11(18) . . . . ?
C22 C23 C24 C25 -0.7(3) . . . . ?
C23 C24 C25 C20 -0.7(3) . . . . ?
C25 C20 C21 C22 -2.1(2) . . . . ?
C25 C20 C21 C26 177.07(15) . . . . ?
C26 C21 C22 C23 -178.48(17) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C27 C26 C31 C30 -0.8(3) . . . . ?
C27 C28 C29 C30 -0.8(3) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
C29 C30 C31 C26 0.4(3) . . . . ?
C31 C26 C27 C28 0.4(3) . . . . ?
O1 S1 C1 C2 -82.43(12) . . . . ?
O1 S1 C1 C12 97.63(15) . . . . ?
O1 S1 C4 C3 82.49(12) . . . . ?
O1 S1 C4 C5 -95.79(15) . . . . ?
O1 S2 C32 F1 74.10(15) . . . . ?
O1 S2 C32 F2 -166.77(13) . . . . ?
O1 S2 C32 F3 -46.41(16) . . . . ?
O2 S2 O1 S1 -176.29(14) . . . . ?
O2 S2 C32 F1 -165.48(13) . . . . ?
O2 S2 C32 F2 -46.35(16) . . . . ?
O2 S2 C32 F3 74.01(16) . . . . ?
O3 S2 O1 S1 46.82(19) . . . . ?
O3 S2 C32 F1 -45.91(16) . . . . ?
O3 S2 C32 F2 73.22(16) . . . . ?
O3 S2 C32 F3 -166.43(15) . . . . ?
C32 S2 O1 S1 -64.96(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/Et2O'
####################################################################### 
# 
# 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_mo_1167_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2063039'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2020-10-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
zhen.li@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 N O S'
_chemical_formula_sum            'C26 H21 N O S'
_chemical_formula_weight         395.50
_chemical_absolute_configuration unk
_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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.149(2)
_cell_length_b                   16.882(5)
_cell_length_c                   19.240(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1997.4(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9191
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.413
_cell_measurement_theta_min      2.434
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9140
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1647 before and 0.0855 after correction.
The Ratio of minimum to maximum transmission is 0.9140.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.073
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46833
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.630
_diffrn_reflns_theta_min         2.117
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture CuMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.754
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                5706
_reflns_number_total             6128
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 2309 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.097(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         6128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+0.6157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0841
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_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 0.70359(7) 0.52082(2) 0.45247(2) 0.01409(9) Uani 1 1 d . . . . .
O1 O 0.9368(2) 0.50881(8) 0.44507(7) 0.0214(3) Uani 1 1 d . . . . .
N1 N 0.5558(3) 0.53362(9) 0.38933(7) 0.0166(3) Uani 1 1 d . . . . .
C1 C 0.5888(3) 0.60419(10) 0.35188(9) 0.0157(3) Uani 1 1 d . . . . .
H1 H 0.686930 0.642097 0.370541 0.019 Uiso 1 1 calc R U . . .
C2 C 0.4899(3) 0.62142(10) 0.29111(9) 0.0140(3) Uani 1 1 d . . . . .
C3 C 0.5425(3) 0.69695(10) 0.25593(9) 0.0144(3) Uani 1 1 d . . . . .
C4 C 0.7506(3) 0.73011(11) 0.25929(9) 0.0177(4) Uani 1 1 d . . . . .
H4 H 0.864711 0.701300 0.280932 0.021 Uiso 1 1 calc R U . . .
C5 C 0.7933(4) 0.80443(11) 0.23155(9) 0.0212(4) Uani 1 1 d . . . . .
H5 H 0.934880 0.826489 0.235387 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6297(3) 0.84672(11) 0.19816(10) 0.0221(4) Uani 1 1 d . . . . .
H6 H 0.657976 0.898063 0.180084 0.026 Uiso 1 1 calc R U . . .
C7 C 0.4245(3) 0.81314(11) 0.19153(10) 0.0212(4) Uani 1 1 d . . . . .
H7 H 0.313179 0.840911 0.167495 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3816(3) 0.73912(10) 0.21989(9) 0.0177(3) Uani 1 1 d . . . . .
H8 H 0.240810 0.716671 0.214787 0.021 Uiso 1 1 calc R U . . .
C9 C 0.3246(3) 0.56946(9) 0.25813(8) 0.0140(3) Uani 1 1 d . . . . .
C10 C 0.1382(3) 0.54596(10) 0.29336(9) 0.0170(3) Uani 1 1 d . . . . .
H10 H 0.119661 0.560280 0.340745 0.020 Uiso 1 1 calc R U . . .
C11 C -0.0219(3) 0.50163(10) 0.25999(10) 0.0205(4) Uani 1 1 d . . . . .
H11 H -0.149720 0.486600 0.284393 0.025 Uiso 1 1 calc R U . . .
C12 C 0.0055(3) 0.47941(12) 0.19097(10) 0.0229(4) Uani 1 1 d . . . . .
H12 H -0.103431 0.449209 0.168099 0.027 Uiso 1 1 calc R U . . .
C13 C 0.1920(4) 0.50143(11) 0.15571(9) 0.0224(4) Uani 1 1 d . . . . .
H13 H 0.211453 0.485780 0.108699 0.027 Uiso 1 1 calc R U . . .
C14 C 0.3510(3) 0.54632(11) 0.18864(9) 0.0187(4) Uani 1 1 d . . . . .
H14 H 0.478159 0.561401 0.163941 0.022 Uiso 1 1 calc R U . . .
C15 C 0.6789(3) 0.60093(10) 0.51252(8) 0.0151(3) Uani 1 1 d . . . . .
C16 C 0.4866(3) 0.64360(11) 0.51554(10) 0.0193(4) Uani 1 1 d . . . . .
H16 H 0.366278 0.629381 0.487202 0.023 Uiso 1 1 calc R U . . .
C17 C 0.4729(4) 0.70769(12) 0.56086(11) 0.0256(4) Uani 1 1 d . . . . .
H17 H 0.343147 0.738081 0.563249 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6493(4) 0.72710(12) 0.60254(11) 0.0286(5) Uani 1 1 d . . . . .
H18 H 0.639316 0.770988 0.633285 0.034 Uiso 1 1 calc R U . . .
C19 C 0.8390(4) 0.68349(13) 0.59992(10) 0.0278(4) Uani 1 1 d . . . . .
H19 H 0.957565 0.696708 0.629386 0.033 Uiso 1 1 calc R U . . .
C20 C 0.8562(3) 0.62018(11) 0.55406(10) 0.0211(4) Uani 1 1 d . . . . .
H20 H 0.987090 0.590499 0.551143 0.025 Uiso 1 1 calc R U . . .
C21 C 0.5934(3) 0.43756(10) 0.49432(9) 0.0162(3) Uani 1 1 d . . . . .
C22 C 0.3828(3) 0.41225(11) 0.48147(10) 0.0204(4) Uani 1 1 d . . . . .
H22 H 0.290990 0.439908 0.450042 0.025 Uiso 1 1 calc R U . . .
C23 C 0.3104(4) 0.34482(11) 0.51625(11) 0.0267(4) Uani 1 1 d . . . . .
H23 H 0.167482 0.325673 0.508018 0.032 Uiso 1 1 calc R U . . .
C24 C 0.4437(4) 0.30549(12) 0.56250(11) 0.0294(5) Uani 1 1 d . . . . .
H24 H 0.391277 0.259669 0.585745 0.035 Uiso 1 1 calc R U . . .
C25 C 0.6534(4) 0.33203(12) 0.57550(10) 0.0272(5) Uani 1 1 d . . . . .
H25 H 0.743674 0.304909 0.607739 0.033 Uiso 1 1 calc R U . . .
C26 C 0.7302(3) 0.39877(11) 0.54083(9) 0.0203(4) Uani 1 1 d . . . . .
H26 H 0.873695 0.417547 0.548791 0.024 Uiso 1 1 calc R U . . .


_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 O1 1.4555(15) . ?
S1 N1 1.5326(16) . ?
S1 C15 1.7852(17) . ?
S1 C21 1.7559(18) . ?
N1 C1 1.407(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.350(2) . ?
C2 C3 1.480(2) . ?
C2 C9 1.485(2) . ?
C3 C4 1.398(2) . ?
C3 C8 1.403(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(2) . ?
C9 C14 1.402(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 C20 1.390(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(3) . ?
C21 C26 1.392(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(3) . ?
C26 H26 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
O1 S1 N1 121.78(9) . . ?
O1 S1 C15 104.64(9) . . ?
O1 S1 C21 108.27(9) . . ?
N1 S1 C15 110.83(9) . . ?
N1 S1 C21 104.33(9) . . ?
C21 S1 C15 106.06(8) . . ?
C1 N1 S1 116.08(13) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 N1 124.12(16) . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 118.91(16) . . ?
C1 C2 C9 123.47(15) . . ?
C3 C2 C9 117.60(14) . . ?
C4 C3 C2 121.61(16) . . ?
C4 C3 C8 117.74(16) . . ?
C8 C3 C2 120.61(16) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.13(17) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.31(18) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.33(17) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.26(18) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 H8 119.4 . . ?
C7 C8 C3 121.10(18) . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C2 121.66(15) . . ?
C10 C9 C14 118.74(17) . . ?
C14 C9 C2 119.53(16) . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.76(17) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.96(18) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.77(18) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.41(17) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.34(18) . . ?
C13 C14 H14 119.8 . . ?
C16 C15 S1 119.59(14) . . ?
C16 C15 C20 121.56(16) . . ?
C20 C15 S1 118.84(14) . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.81(18) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.88(18) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.82(19) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 H20 120.5 . . ?
C19 C20 C15 119.03(19) . . ?
C19 C20 H20 120.5 . . ?
C22 C21 S1 121.70(14) . . ?
C22 C21 C26 122.30(17) . . ?
C26 C21 S1 116.00(15) . . ?
C21 C22 H22 121.2 . . ?
C21 C22 C23 117.68(19) . . ?
C23 C22 H22 121.2 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.85(19) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.35(19) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 118.94(19) . . ?
C21 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?

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 C1 C2 172.85(15) . . . . ?
S1 C15 C16 C17 -177.67(14) . . . . ?
S1 C15 C20 C19 178.76(14) . . . . ?
S1 C21 C22 C23 178.98(14) . . . . ?
S1 C21 C26 C25 -179.64(14) . . . . ?
O1 S1 N1 C1 -66.37(16) . . . . ?
O1 S1 C15 C16 160.37(14) . . . . ?
O1 S1 C15 C20 -18.04(16) . . . . ?
O1 S1 C21 C22 -149.44(15) . . . . ?
O1 S1 C21 C26 30.46(16) . . . . ?
N1 S1 C15 C16 27.38(17) . . . . ?
N1 S1 C15 C20 -151.03(14) . . . . ?
N1 S1 C21 C22 -18.38(17) . . . . ?
N1 S1 C21 C26 161.52(14) . . . . ?
N1 C1 C2 C3 -178.54(16) . . . . ?
N1 C1 C2 C9 3.3(3) . . . . ?
C1 C2 C3 C4 33.8(2) . . . . ?
C1 C2 C3 C8 -144.01(18) . . . . ?
C1 C2 C9 C10 55.6(2) . . . . ?
C1 C2 C9 C14 -127.51(19) . . . . ?
C2 C3 C4 C5 -174.03(16) . . . . ?
C2 C3 C8 C7 174.68(17) . . . . ?
C2 C9 C10 C11 175.64(16) . . . . ?
C2 C9 C14 C13 -176.35(16) . . . . ?
C3 C2 C9 C10 -122.62(18) . . . . ?
C3 C2 C9 C14 54.3(2) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?
C4 C3 C8 C7 -3.2(3) . . . . ?
C4 C5 C6 C7 -1.4(3) . . . . ?
C5 C6 C7 C8 2.0(3) . . . . ?
C6 C7 C8 C3 0.3(3) . . . . ?
C8 C3 C4 C5 3.8(3) . . . . ?
C9 C2 C3 C4 -147.97(17) . . . . ?
C9 C2 C3 C8 34.3(2) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C10 C9 C14 C13 0.7(3) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 C9 0.3(3) . . . . ?
C14 C9 C10 C11 -1.3(3) . . . . ?
C15 S1 N1 C1 57.26(16) . . . . ?
C15 S1 C21 C22 98.72(16) . . . . ?
C15 S1 C21 C26 -81.37(15) . . . . ?
C15 C16 C17 C18 -0.8(3) . . . . ?
C16 C15 C20 C19 0.4(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C17 C18 C19 C20 1.3(3) . . . . ?
C18 C19 C20 C15 -1.4(3) . . . . ?
C20 C15 C16 C17 0.7(3) . . . . ?
C21 S1 N1 C1 171.01(13) . . . . ?
C21 S1 C15 C16 -85.28(15) . . . . ?
C21 S1 C15 C20 96.31(15) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C22 C21 C26 C25 0.3(3) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 C26 -0.6(3) . . . . ?
C24 C25 C26 C21 0.5(3) . . . . ?
C26 C21 C22 C23 -0.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM and diethylether'
####################################################################### 
# 
# 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_mo_1143_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2063036'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2020-10-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
zhen.li@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H25 N O3 S'
_chemical_formula_sum            'C27 H25 N O3 S'
_chemical_formula_weight         443.54
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.3013(16)
_cell_length_b                   11.0116(11)
_cell_length_c                   16.542(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.472(4)
_cell_angle_gamma                90
_cell_volume                     2203.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.613
_cell_measurement_theta_min      2.749
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.7676
_exptl_absorpt_correction_T_min  0.7347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0920 before and 0.0452 after correction.
The Ratio of minimum to maximum transmission is 0.9571.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_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             936
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 -2.00 1.00 0.1260
-2.00 2.00 -1.00 0.0610
-2.00 -1.00 -2.00 0.1060
2.00 1.00 2.00 0.0920
2.00 -1.00 1.00 0.1150
-2.00 1.00 -1.00 0.0680
-1.00 -2.00 -1.00 0.1110
1.00 2.00 1.00 0.0710
-1.00 1.00 0.00 0.0560
1.00 -1.00 0.00 0.1190
1.00 0.00 0.00 0.0560
-1.00 0.00 0.00 0.0530
1.00 1.00 0.00 0.0530
-1.00 -1.00 0.00 0.1150
-2.00 2.00 1.00 0.0690
2.00 -2.00 -1.00 0.1280
2.00 0.00 -1.00 0.0920
-2.00 0.00 1.00 0.0560
-1.00 0.00 1.00 0.0800
1.00 0.00 -1.00 0.1160
-2.00 -1.00 2.00 0.1110
2.00 1.00 -2.00 0.0990
1.00 -1.00 -2.00 0.1450
-1.00 1.00 2.00 0.0960
1.00 0.00 -2.00 0.1320
-1.00 -1.00 2.00 0.1350
1.00 1.00 -2.00 0.1070
0.00 0.00 -1.00 0.1400
0.00 0.00 1.00 0.1340

_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.112
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            81796
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.669
_diffrn_reflns_theta_min         2.233
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture CuMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5811
_reflns_number_total             6220
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         6220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+1.1083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0890
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24),
  C25(H25)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_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 0.45336(2) 0.25052(2) 0.32013(2) 0.01200(6) Uani 1 1 d . . . . .
O1 O 0.40104(6) 0.36579(6) 0.33333(4) 0.01707(14) Uani 1 1 d . . . . .
O2 O 0.96781(7) -0.12493(7) 0.34355(6) 0.02750(18) Uani 1 1 d . . . . .
O3 O 0.88243(7) 0.62409(7) 0.55863(5) 0.02399(17) Uani 1 1 d . . . . .
N1 N 0.56928(6) 0.21568(8) 0.36226(5) 0.01518(15) Uani 1 1 d . . . . .
C1 C 0.37189(7) 0.13246(8) 0.35040(5) 0.01328(16) Uani 1 1 d . . . . .
C2 C 0.25976(8) 0.15430(10) 0.34627(6) 0.01918(19) Uani 1 1 d . . . . .
H2 H 0.229486 0.232332 0.331702 0.023 Uiso 1 1 calc R U . . .
C3 C 0.19250(8) 0.05974(10) 0.36388(7) 0.0221(2) Uani 1 1 d . . . . .
H3 H 0.115561 0.072958 0.360901 0.027 Uiso 1 1 calc R U . . .
C4 C 0.23754(9) -0.05358(10) 0.38573(6) 0.0209(2) Uani 1 1 d . . . . .
H4 H 0.191084 -0.118116 0.396726 0.025 Uiso 1 1 calc R U . . .
C5 C 0.35038(9) -0.07328(10) 0.39164(7) 0.0235(2) Uani 1 1 d . . . . .
H5 H 0.381070 -0.150571 0.407920 0.028 Uiso 1 1 calc R U . . .
C6 C 0.41829(8) 0.02010(9) 0.37374(6) 0.01953(19) Uani 1 1 d . . . . .
H6 H 0.495392 0.007167 0.377442 0.023 Uiso 1 1 calc R U . . .
C7 C 0.43602(7) 0.23253(8) 0.21165(5) 0.01286(16) Uani 1 1 d . . . . .
C8 C 0.48571(8) 0.13285(8) 0.18105(6) 0.01470(17) Uani 1 1 d . . . . .
H8 H 0.528510 0.077034 0.217466 0.018 Uiso 1 1 calc R U . . .
C9 C 0.47163(8) 0.11649(9) 0.09653(6) 0.01672(18) Uani 1 1 d . . . . .
H9 H 0.504874 0.049075 0.074694 0.020 Uiso 1 1 calc R U . . .
C10 C 0.40870(8) 0.19906(9) 0.04380(6) 0.01793(18) Uani 1 1 d . . . . .
H10 H 0.399217 0.187543 -0.013971 0.022 Uiso 1 1 calc R U . . .
C11 C 0.35966(8) 0.29814(9) 0.07496(6) 0.01802(18) Uani 1 1 d . . . . .
H11 H 0.317387 0.354232 0.038446 0.022 Uiso 1 1 calc R U . . .
C12 C 0.37237(8) 0.31538(9) 0.15970(6) 0.01540(17) Uani 1 1 d . . . . .
H12 H 0.338334 0.382244 0.181511 0.018 Uiso 1 1 calc R U . . .
C13 C 0.66660(8) 0.26953(9) 0.33514(6) 0.01430(17) Uani 1 1 d . . . . .
H13 H 0.644115 0.302805 0.278314 0.017 Uiso 1 1 calc R U . . .
C14 C 0.71784(8) 0.37044(8) 0.39257(6) 0.01440(17) Uani 1 1 d . . . . .
C15 C 0.70513(8) 0.37456(9) 0.47476(6) 0.01649(18) Uani 1 1 d . . . . .
H15 H 0.658213 0.317401 0.494359 0.020 Uiso 1 1 calc R U . . .
C16 C 0.76000(8) 0.46085(9) 0.52808(6) 0.01854(19) Uani 1 1 d . . . . .
H16 H 0.750025 0.462869 0.583682 0.022 Uiso 1 1 calc R U . . .
C17 C 0.82986(8) 0.54476(9) 0.50033(6) 0.01789(18) Uani 1 1 d . . . . .
C18 C 0.84039(8) 0.54520(9) 0.41800(7) 0.01913(19) Uani 1 1 d . . . . .
H18 H 0.885495 0.604008 0.398060 0.023 Uiso 1 1 calc R U . . .
C19 C 0.78383(8) 0.45813(9) 0.36505(6) 0.01762(18) Uani 1 1 d . . . . .
H19 H 0.790611 0.458810 0.308752 0.021 Uiso 1 1 calc R U . . .
C20 C 0.74905(8) 0.16668(9) 0.33397(6) 0.01479(17) Uani 1 1 d . . . . .
C21 C 0.79471(8) 0.10852(9) 0.40744(6) 0.01850(19) Uani 1 1 d . . . . .
H21 H 0.775185 0.135425 0.457464 0.022 Uiso 1 1 calc R U . . .
C22 C 0.86759(9) 0.01283(10) 0.40887(7) 0.02060(19) Uani 1 1 d . . . . .
H22 H 0.898177 -0.024950 0.459538 0.025 Uiso 1 1 calc R U . . .
C23 C 0.89621(8) -0.02829(9) 0.33568(7) 0.01987(19) Uani 1 1 d . . . . .
C24 C 0.85226(9) 0.02793(10) 0.26194(7) 0.0223(2) Uani 1 1 d . . . . .
H24 H 0.871737 0.000810 0.211952 0.027 Uiso 1 1 calc R U . . .
C25 C 0.77882(8) 0.12515(10) 0.26200(6) 0.01967(19) Uani 1 1 d . . . . .
H25 H 0.748698 0.163532 0.211452 0.024 Uiso 1 1 calc R U . . .
C26 C 0.99621(10) -0.17175(14) 0.26959(9) 0.0385(3) Uani 1 1 d . . . . .
H26A H 0.928730 -0.195065 0.231596 0.058 Uiso 1 1 calc R U . . .
H26B H 1.043921 -0.243032 0.282441 0.058 Uiso 1 1 calc R U . . .
H26C H 1.035477 -0.109268 0.243984 0.058 Uiso 1 1 calc R U . . .
C27 C 0.96014(9) 0.70562(10) 0.53368(8) 0.0262(2) Uani 1 1 d . . . . .
H27A H 0.922016 0.758948 0.490164 0.039 Uiso 1 1 calc R U . . .
H27B H 1.017225 0.659142 0.512931 0.039 Uiso 1 1 calc R U . . .
H27C H 0.994600 0.754785 0.580812 0.039 Uiso 1 1 calc R U . . .


_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 O1 1.4574(7) . ?
S1 N1 1.5182(8) . ?
S1 C1 1.7685(10) . ?
S1 C7 1.7793(10) . ?
O2 C23 1.3725(12) . ?
O2 C26 1.4283(16) . ?
O3 C17 1.3729(12) . ?
O3 C27 1.4260(13) . ?
N1 C13 1.4769(12) . ?
C1 C2 1.3896(13) . ?
C1 C6 1.3877(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.3932(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.3864(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.3906(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.3902(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.3954(13) . ?
C7 C12 1.3926(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.3889(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.3932(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.3903(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.3949(13) . ?
C12 H12 0.9500 . ?
C13 H13 1.0000 . ?
C13 C14 1.5220(13) . ?
C13 C20 1.5228(13) . ?
C14 C15 1.3972(13) . ?
C14 C19 1.3902(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.3856(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.3951(14) . ?
C17 C18 1.3914(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.3961(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.3979(13) . ?
C20 C25 1.3853(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.3809(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.3963(15) . ?
C23 C24 1.3869(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.4009(15) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
O1 S1 N1 123.70(5) . . ?
O1 S1 C1 108.03(4) . . ?
O1 S1 C7 105.83(4) . . ?
N1 S1 C1 102.57(5) . . ?
N1 S1 C7 111.42(4) . . ?
C1 S1 C7 103.50(4) . . ?
C23 O2 C26 116.83(10) . . ?
C17 O3 C27 116.89(9) . . ?
C13 N1 S1 120.31(7) . . ?
C2 C1 S1 117.87(7) . . ?
C6 C1 S1 120.57(7) . . ?
C6 C1 C2 121.49(9) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.84(9) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.19(9) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.34(9) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.03(10) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.08(9) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 S1 118.25(7) . . ?
C12 C7 S1 120.02(7) . . ?
C12 C7 C8 121.72(9) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 118.97(9) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 119.93(9) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.61(9) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.16(9) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 118.60(9) . . ?
C7 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
N1 C13 H13 109.4 . . ?
N1 C13 C14 111.73(8) . . ?
N1 C13 C20 106.48(8) . . ?
C14 C13 H13 109.4 . . ?
C14 C13 C20 110.47(8) . . ?
C20 C13 H13 109.4 . . ?
C15 C14 C13 121.61(8) . . ?
C19 C14 C13 120.20(8) . . ?
C19 C14 C15 118.12(9) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.93(9) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.17(9) . . ?
C17 C16 H16 119.9 . . ?
O3 C17 C16 115.47(9) . . ?
O3 C17 C18 124.73(9) . . ?
C18 C17 C16 119.79(9) . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.16(9) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 C18 121.71(9) . . ?
C14 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C21 C20 C13 119.53(8) . . ?
C25 C20 C13 122.49(9) . . ?
C25 C20 C21 117.95(9) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.43(9) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.85(10) . . ?
C23 C22 H22 120.1 . . ?
O2 C23 C22 115.33(10) . . ?
O2 C23 C24 124.78(10) . . ?
C24 C23 C22 119.89(10) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.27(10) . . ?
C25 C24 H24 120.4 . . ?
C20 C25 C24 121.61(10) . . ?
C20 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27B 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
S1 N1 C13 C14 101.73(8) . . . . ?
S1 N1 C13 C20 -137.58(7) . . . . ?
S1 C1 C2 C3 175.24(8) . . . . ?
S1 C1 C6 C5 -175.54(8) . . . . ?
S1 C7 C8 C9 179.06(7) . . . . ?
S1 C7 C12 C11 -179.48(7) . . . . ?
O1 S1 N1 C13 -75.50(9) . . . . ?
O1 S1 C1 C2 26.94(9) . . . . ?
O1 S1 C1 C6 -156.00(8) . . . . ?
O1 S1 C7 C8 175.42(7) . . . . ?
O1 S1 C7 C12 -5.84(9) . . . . ?
O2 C23 C24 C25 179.26(9) . . . . ?
O3 C17 C18 C19 178.92(9) . . . . ?
N1 S1 C1 C2 159.03(8) . . . . ?
N1 S1 C1 C6 -23.91(9) . . . . ?
N1 S1 C7 C8 38.48(9) . . . . ?
N1 S1 C7 C12 -142.78(8) . . . . ?
N1 C13 C14 C15 25.05(12) . . . . ?
N1 C13 C14 C19 -158.27(8) . . . . ?
N1 C13 C20 C21 -63.83(11) . . . . ?
N1 C13 C20 C25 114.20(10) . . . . ?
C1 S1 N1 C13 162.51(7) . . . . ?
C1 S1 C7 C8 -71.07(8) . . . . ?
C1 S1 C7 C12 107.67(8) . . . . ?
C1 C2 C3 C4 0.52(16) . . . . ?
C2 C1 C6 C5 1.41(15) . . . . ?
C2 C3 C4 C5 1.11(16) . . . . ?
C3 C4 C5 C6 -1.51(16) . . . . ?
C4 C5 C6 C1 0.25(16) . . . . ?
C6 C1 C2 C3 -1.80(15) . . . . ?
C7 S1 N1 C13 52.37(9) . . . . ?
C7 S1 C1 C2 -84.97(8) . . . . ?
C7 S1 C1 C6 92.09(9) . . . . ?
C7 C8 C9 C10 0.03(14) . . . . ?
C8 C7 C12 C11 -0.78(14) . . . . ?
C8 C9 C10 C11 0.04(15) . . . . ?
C9 C10 C11 C12 -0.48(15) . . . . ?
C10 C11 C12 C7 0.84(14) . . . . ?
C12 C7 C8 C9 0.35(14) . . . . ?
C13 C14 C15 C16 174.40(9) . . . . ?
C13 C14 C19 C18 -173.96(9) . . . . ?
C13 C20 C21 C22 178.32(9) . . . . ?
C13 C20 C25 C24 -178.01(9) . . . . ?
C14 C13 C20 C21 57.68(11) . . . . ?
C14 C13 C20 C25 -124.30(10) . . . . ?
C14 C15 C16 C17 -0.51(15) . . . . ?
C15 C14 C19 C18 2.83(14) . . . . ?
C15 C16 C17 O3 -178.31(9) . . . . ?
C15 C16 C17 C18 2.95(15) . . . . ?
C16 C17 C18 C19 -2.47(15) . . . . ?
C17 C18 C19 C14 -0.45(15) . . . . ?
C19 C14 C15 C16 -2.34(14) . . . . ?
C20 C13 C14 C15 -93.29(10) . . . . ?
C20 C13 C14 C19 83.38(11) . . . . ?
C20 C21 C22 C23 -0.56(16) . . . . ?
C21 C20 C25 C24 0.04(15) . . . . ?
C21 C22 C23 O2 -179.04(9) . . . . ?
C21 C22 C23 C24 0.67(15) . . . . ?
C22 C23 C24 C25 -0.42(15) . . . . ?
C23 C24 C25 C20 0.07(16) . . . . ?
C25 C20 C21 C22 0.21(15) . . . . ?
C26 O2 C23 C22 178.13(10) . . . . ?
C26 O2 C23 C24 -1.56(15) . . . . ?
C27 O3 C17 C16 175.86(9) . . . . ?
C27 O3 C17 C18 -5.47(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM and diethylether'
####################################################################### 
# 
# 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_mo_1014_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2062181'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2020-06-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
'gonela.vijaykumar@uni-goettingen.de '
'cgolz@gwdg.de '
'malcara@gwdg.de '
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H18 N S2, C F3 O3 S'
_chemical_formula_sum            'C26 H18 F3 N O3 S3'
_chemical_formula_weight         545.59
_chemical_absolute_configuration .
_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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   13.0989(6)
_cell_length_b                   13.0989(6)
_cell_length_c                   27.9396(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4793.9(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9276
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.395
_cell_measurement_theta_min      2.683
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.5962
_exptl_absorpt_correction_T_min  0.5784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0554 before and 0.0437 after correction.
The Ratio of minimum to maximum transmission is 0.9703.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.127
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0092
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            265858
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.514
_diffrn_reflns_theta_min         2.131
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture AgMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6681
_reflns_number_total             7323
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7323
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0618P)²+2.9318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1332
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.53(11)
 0.47(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 S2A-C8A \\sim S1B-C8B
 with sigma of 0.02
 S1-C12A \\sim S1-C12B
 with sigma of 0.04
 S2A-C9A \\sim S1B-C9B
 with sigma of 0.04
 C8A-C12A \\sim C8B-C12B
 with sigma of 0.04
 C8A-C10A \\sim C8B-C10B
 with sigma of 0.04
 S2A-C6 \\sim S1B-C6
 with sigma of 0.02
 S1-C8A \\sim S1-C8B
 with sigma of 0.04
 C7A-C9A \\sim C7B-C9B
 with sigma of 0.04
 S2A-C7A \\sim S1B-C7B
 with sigma of 0.04
 C10A-C12A \\sim C10B-C12B
 with sigma of 0.04
 C6-C8A \\sim C6-C8B
 with sigma of 0.04
 C8A-C7A \\sim C8B-C7B
 with sigma of 0.02
 C8A-C9A \\sim C8B-C9B
 with sigma of 0.02
 C7A-C11A \\sim C7B-C11B
 with sigma of 0.04
 C7A-C12A \\sim C7B-C12B
 with sigma of 0.02
 C10A-C9A \\sim C10B-C9B
 with sigma of 0.02
 C10A-C11A \\sim C10B-C11B
 with sigma of 0.02
 C9A-C11A \\sim C9B-C11B
 with sigma of 0.04
 C12A-C11A \\sim C12B-C11B
 with sigma of 0.02
 S1-C7A \\sim S1-C7B
 with sigma of 0.02
4. Rigid body (RIGU) restrains
 S1, S1B, C1, C2, C3, C4, C5, C6, C7B, C8B, C9B, C10B, C11B, C12B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 S1, S2A, C1, C2, C3, C4, C5, C6, C7A, C8A, C9A, C10A, C11A, C12A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 1*[Sof(C26A)+Sof(S3A)+Sof(F1A)+Sof(F2A)+Sof(F3A)+Sof(O1A)+Sof(O2A)+Sof(O3A)]+
 1*[Sof(C26B)+Sof(S2B)+Sof(F1B)+Sof(F2B)+Sof(F3B)+Sof(O1B)+Sof(O2B)+Sof(O3B)]+1*
 [Sof(C26C)+Sof(S3C)+Sof(F1C)+Sof(F2C)+Sof(F3C)+Sof(O1C)+Sof(O2C)+Sof(O3C)]=1
 with esd of 0.0001
 Sof(S1B)=Sof(C7B)=Sof(C8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=
 Sof(H11B)=Sof(C12B)=Sof(H12B)=1-FVAR(1)
 Sof(S2A)=Sof(C7A)=Sof(C8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=
 Sof(H11A)=Sof(C12A)=Sof(H12A)=FVAR(1)
 Sof(C26A)=Sof(S3A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=
 FVAR(2)
 Sof(C26B)=Sof(S2B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(O1B)=Sof(O2B)=Sof(O3B)=
 FVAR(3)
 Sof(C26C)=Sof(S3C)=Sof(F1C)=Sof(F2C)=Sof(F3C)=Sof(O1C)=Sof(O2C)=Sof(O3C)=
 FVAR(4)
6.a Free rotating group:
 C26B(S2B,F1B,F2B,F3B,O1B,O2B,O3B), C26A(S3A,F1A,F2A,F3A,O1A,O2A,O3A),
 C26C(S3C,F1C,F2C,F3C,O1C,O2C,O3C)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9A(H9A), C9B(H9B), C10A(H10A), C10B(H10B),
 C11A(H11A), C11B(H11B), C12A(H12A), C12B(H12B), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_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 0.50018(5) 0.17539(6) 0.58313(2) 0.03662(17) Uani 1 1 d D . . . .
S1B S 0.3264(5) -0.0252(7) 0.5745(2) 0.0444(14) Uani 0.343(17) 1 d D . P A 2
S2A S 0.3254(3) 0.0091(6) 0.5663(3) 0.0713(14) Uani 0.657(17) 1 d D . P A 1
N1 N 0.40523(19) 0.2028(2) 0.62340(8) 0.0359(5) Uani 1 1 d . . . . .
C1 C 0.5274(3) 0.0440(3) 0.59206(9) 0.0400(6) Uani 1 1 d . . . . .
C2 C 0.6269(3) 0.0166(3) 0.60401(9) 0.0434(7) Uani 1 1 d . . . . .
H2 H 0.679092 0.066888 0.604470 0.052 Uiso 1 1 calc R U . . .
C3 C 0.6501(4) -0.0842(3) 0.61528(11) 0.0593(10) Uani 1 1 d . . . . .
H3 H 0.718413 -0.102629 0.622805 0.071 Uiso 1 1 calc R U . . .
C4 C 0.5759(5) -0.1561(3) 0.61556(13) 0.0733(12) Uani 1 1 d . . . . .
H4 H 0.591726 -0.224108 0.624753 0.088 Uiso 1 1 calc R U . . .
C5 C 0.4779(5) -0.1315(3) 0.60265(13) 0.0720(12) Uani 1 1 d . . . . .
H5 H 0.426981 -0.183155 0.602450 0.086 Uiso 1 1 calc R U . . .
C6 C 0.4509(3) -0.0298(3) 0.58954(12) 0.0573(9) Uani 1 1 d D . . . .
C7A C 0.4280(7) 0.1809(8) 0.5310(3) 0.0393(17) Uani 0.657(17) 1 d D . P A 1
C7B C 0.4136(13) 0.1464(13) 0.5320(5) 0.036(3) Uani 0.343(17) 1 d D . P A 2
C8A C 0.3529(7) 0.1053(9) 0.5255(3) 0.052(2) Uani 0.657(17) 1 d D . P A 1
C8B C 0.3391(12) 0.0659(13) 0.5301(5) 0.044(3) Uani 0.343(17) 1 d D . P A 2
C9A C 0.2928(7) 0.1120(11) 0.4837(3) 0.071(3) Uani 0.657(17) 1 d D . P A 1
H9A H 0.239352 0.064372 0.478265 0.085 Uiso 0.657(17) 1 calc R U P A 1
C9B C 0.2738(11) 0.0597(14) 0.4905(4) 0.049(3) Uani 0.343(17) 1 d D . P A 2
H9B H 0.225007 0.006365 0.488113 0.059 Uiso 0.343(17) 1 calc R U P A 2
C10A C 0.3122(9) 0.1893(12) 0.4502(3) 0.076(3) Uani 0.657(17) 1 d D . P A 1
H10A H 0.270309 0.193831 0.422462 0.092 Uiso 0.657(17) 1 calc R U P A 1
C10B C 0.2817(11) 0.1320(16) 0.4553(5) 0.055(3) Uani 0.343(17) 1 d D . P A 2
H10B H 0.235888 0.128833 0.428965 0.067 Uiso 0.343(17) 1 calc R U P A 2
C11A C 0.3886(9) 0.2575(10) 0.4560(2) 0.067(3) Uani 0.657(17) 1 d D . P A 1
H11A H 0.401514 0.306893 0.431856 0.080 Uiso 0.657(17) 1 calc R U P A 1
C11B C 0.3541(13) 0.2100(17) 0.4564(5) 0.057(4) Uani 0.343(17) 1 d D . P A 2
H11B H 0.357344 0.258117 0.430995 0.068 Uiso 0.343(17) 1 calc R U P A 2
C12A C 0.4493(8) 0.2562(9) 0.4976(2) 0.0489(18) Uani 0.657(17) 1 d D . P A 1
H12A H 0.502279 0.304547 0.502568 0.059 Uiso 0.657(17) 1 calc R U P A 1
C12B C 0.4230(12) 0.2176(14) 0.4954(5) 0.042(3) Uani 0.343(17) 1 d D . P A 2
H12B H 0.473681 0.269443 0.496476 0.051 Uiso 0.343(17) 1 calc R U P A 2
C13 C 0.4271(2) 0.1942(2) 0.66846(9) 0.0325(5) Uani 1 1 d . . . . .
C14 C 0.3414(2) 0.2072(2) 0.70222(9) 0.0322(5) Uani 1 1 d . . . . .
C15 C 0.2426(2) 0.1801(3) 0.68883(10) 0.0373(6) Uani 1 1 d . . . . .
H15 H 0.229277 0.155921 0.657396 0.045 Uiso 1 1 calc R U . . .
C16 C 0.1633(2) 0.1889(3) 0.72203(12) 0.0484(8) Uani 1 1 d . . . . .
H16 H 0.095879 0.169741 0.713252 0.058 Uiso 1 1 calc R U . . .
C17 C 0.1825(3) 0.2253(3) 0.76757(11) 0.0505(8) Uani 1 1 d . . . . .
H17 H 0.128332 0.230973 0.790006 0.061 Uiso 1 1 calc R U . . .
C18 C 0.2802(3) 0.2533(3) 0.78056(10) 0.0449(7) Uani 1 1 d . . . . .
H18 H 0.292588 0.279165 0.811798 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3600(2) 0.2443(3) 0.74854(10) 0.0396(6) Uani 1 1 d . . . . .
H19 H 0.427227 0.263019 0.757823 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5285(2) 0.1657(2) 0.68812(8) 0.0317(5) Uani 1 1 d . . . . .
C21 C 0.6150(2) 0.2232(2) 0.67843(9) 0.0335(5) Uani 1 1 d . . . . .
H21 H 0.610103 0.284210 0.660206 0.040 Uiso 1 1 calc R U . . .
C22 C 0.7089(2) 0.1905(2) 0.69568(10) 0.0375(6) Uani 1 1 d . . . . .
H22 H 0.768450 0.229695 0.689400 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7165(2) 0.1008(3) 0.72208(10) 0.0386(6) Uani 1 1 d . . . . .
H23 H 0.781078 0.078447 0.733436 0.046 Uiso 1 1 calc R U . . .
C24 C 0.6300(2) 0.0444(2) 0.73174(9) 0.0376(6) Uani 1 1 d . . . . .
H24 H 0.635601 -0.017005 0.749653 0.045 Uiso 1 1 calc R U . . .
C25 C 0.5354(2) 0.0761(2) 0.71568(9) 0.0352(6) Uani 1 1 d . . . . .
H25 H 0.475801 0.037889 0.723149 0.042 Uiso 1 1 calc R U . . .
C26B C 0.5262(3) 0.4865(3) 0.33844(11) 0.0341(15) Uani 0.376(3) 1 d G . P B 2
S2B S 0.5013(3) 0.5492(3) 0.39556(10) 0.0478(11) Uani 0.376(3) 1 d G . P B 2
F1B F 0.4404(4) 0.4709(5) 0.31439(14) 0.057(3) Uani 0.376(3) 1 d G . P B 2
F2B F 0.5719(5) 0.3970(3) 0.34487(19) 0.069(3) Uani 0.376(3) 1 d G . P B 2
F3B F 0.5871(4) 0.5432(4) 0.31131(13) 0.074(2) Uani 0.376(3) 1 d G . P B 2
O1B O 0.4326(4) 0.4807(4) 0.41970(14) 0.089(4) Uani 0.376(3) 1 d G . P B 2
O2B O 0.6013(3) 0.5569(4) 0.41639(14) 0.0396(18) Uani 0.376(3) 1 d G . P B 2
O3B O 0.4566(4) 0.6453(3) 0.38146(18) 0.077(3) Uani 0.376(3) 1 d G . P B 2
C26A C 0.4836(3) 0.4930(3) 0.31483(11) 0.073(5) Uani 0.395(3) 1 d G . P C 1
S3A S 0.5257(2) 0.53960(19) 0.37314(10) 0.0458(7) Uani 0.395(3) 1 d G . P C 1
F1A F 0.4182(4) 0.4165(4) 0.3194(2) 0.114(5) Uani 0.395(3) 1 d G . P C 1
F2A F 0.4375(4) 0.5667(5) 0.29031(11) 0.089(3) Uani 0.395(3) 1 d G . P C 1
F3A F 0.5622(4) 0.4609(5) 0.28887(14) 0.115(4) Uani 0.395(3) 1 d G . P C 1
O1A O 0.4323(3) 0.5748(4) 0.39489(11) 0.056(2) Uani 0.395(3) 1 d G . P C 1
O2A O 0.5703(4) 0.4513(3) 0.39549(15) 0.108(4) Uani 0.395(3) 1 d G . P C 1
O3A O 0.5967(3) 0.6190(3) 0.3607(2) 0.101(5) Uani 0.395(3) 1 d G . P C 1
C26C C 0.5082(4) 0.4463(3) 0.3597(2) 0.038(3) Uani 0.229(3) 1 d G . P D 3
S3C S 0.5175(4) 0.5672(3) 0.39177(19) 0.0330(12) Uani 0.229(3) 1 d G . P D 3
F1C F 0.4698(5) 0.3737(3) 0.3874(3) 0.049(2) Uani 0.229(3) 1 d G . P D 3
F2C F 0.5992(5) 0.4160(5) 0.3443(3) 0.049(3) Uani 0.229(3) 1 d G . P D 3
F3C F 0.4480(7) 0.4554(6) 0.3216(2) 0.052(4) Uani 0.229(3) 1 d G . P D 3
O1C O 0.4127(4) 0.5897(5) 0.4036(3) 0.033(2) Uani 0.229(3) 1 d G . P D 3
O2C O 0.5623(6) 0.6342(4) 0.3568(3) 0.049(3) Uani 0.229(3) 1 d G . P D 3
O3C O 0.5815(6) 0.5441(5) 0.4322(2) 0.039(3) Uani 0.229(3) 1 d G . P D 3


_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 N1 1.715(2) . ?
S1 C1 1.775(3) . ?
S1 C7A 1.739(6) . ?
S1 C7B 1.863(13) . ?
S1B C6 1.685(8) . ?
S1B C8B 1.728(14) . ?
S2A C6 1.838(9) . ?
S2A C8A 1.736(10) . ?
N1 C13 1.296(3) . ?
C1 C2 1.393(5) . ?
C1 C6 1.394(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.355(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.426(7) . ?
C7A C8A 1.404(10) . ?
C7A C12A 1.385(10) . ?
C7B C8B 1.438(16) . ?
C7B C12B 1.388(14) . ?
C8A C9A 1.413(8) . ?
C8B C9B 1.401(14) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.402(15) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.369(17) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.353(16) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.39(2) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.408(8) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.418(16) . ?
C12A H12A 0.9500 . ?
C12B H12B 0.9500 . ?
C13 C14 1.476(4) . ?
C13 C20 1.486(4) . ?
C14 C15 1.393(4) . ?
C14 C19 1.404(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(4) . ?
C20 C25 1.406(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(4) . ?
C25 H25 0.9500 . ?
C26B S2B 1.8245 . ?
C26B F1B 1.3249 . ?
C26B F2B 1.3281 . ?
C26B F3B 1.3285 . ?
S2B O1B 1.4384 . ?
S2B O2B 1.4375 . ?
S2B O3B 1.4428 . ?
C26A S3A 1.8251 . ?
C26A F1A 1.3251 . ?
C26A F2A 1.3285 . ?
C26A F3A 1.3278 . ?
S3A O1A 1.4421 . ?
S3A O2A 1.4384 . ?
S3A O3A 1.4377 . ?
C26C S3C 1.8235 . ?
C26C F1C 1.3248 . ?
C26C F2C 1.3283 . ?
C26C F3C 1.3298 . ?
S3C O1C 1.4424 . ?
S3C O2C 1.4377 . ?
S3C O3C 1.4389 . ?

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 S1 C1 104.86(14) . . ?
N1 S1 C7A 98.4(3) . . ?
N1 S1 C7B 96.0(6) . . ?
C1 S1 C7B 91.9(5) . . ?
C7A S1 C1 105.5(4) . . ?
C6 S1B C8B 96.3(6) . . ?
C8A S2A C6 104.3(3) . . ?
C13 N1 S1 117.3(2) . . ?
C2 C1 S1 118.2(3) . . ?
C2 C1 C6 120.4(3) . . ?
C6 C1 S1 121.4(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.5(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(4) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 S1B 133.1(5) . . ?
C1 C6 S2A 117.9(4) . . ?
C1 C6 C5 117.1(4) . . ?
C5 C6 S1B 109.7(4) . . ?
C5 C6 S2A 124.8(4) . . ?
C8A C7A S1 116.2(6) . . ?
C12A C7A S1 118.9(6) . . ?
C12A C7A C8A 124.8(6) . . ?
C8B C7B S1 126.1(9) . . ?
C12B C7B S1 112.0(10) . . ?
C12B C7B C8B 121.7(11) . . ?
C7A C8A S2A 125.9(5) . . ?
C7A C8A C9A 115.8(8) . . ?
C9A C8A S2A 118.3(7) . . ?
C7B C8B S1B 123.1(9) . . ?
C9B C8B S1B 117.9(11) . . ?
C9B C8B C7B 119.0(12) . . ?
C8A C9A H9A 120.1 . . ?
C10A C9A C8A 119.8(8) . . ?
C10A C9A H9A 120.1 . . ?
C8B C9B H9B 120.6 . . ?
C10B C9B C8B 118.8(14) . . ?
C10B C9B H9B 120.6 . . ?
C9A C10A H10A 119.0 . . ?
C11A C10A C9A 122.0(6) . . ?
C11A C10A H10A 119.0 . . ?
C9B C10B H10B 118.6 . . ?
C9B C10B C11B 122.8(12) . . ?
C11B C10B H10B 118.6 . . ?
C10A C11A H11A 119.7 . . ?
C10A C11A C12A 120.6(8) . . ?
C12A C11A H11A 119.7 . . ?
C10B C11B H11B 120.0 . . ?
C10B C11B C12B 120.1(12) . . ?
C12B C11B H11B 120.0 . . ?
C7A C12A C11A 116.8(9) . . ?
C7A C12A H12A 121.6 . . ?
C11A C12A H12A 121.6 . . ?
C7B C12B C11B 117.5(13) . . ?
C7B C12B H12B 121.2 . . ?
C11B C12B H12B 121.2 . . ?
N1 C13 C14 116.3(2) . . ?
N1 C13 C20 125.4(2) . . ?
C14 C13 C20 118.2(2) . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 C19 119.8(3) . . ?
C19 C14 C13 119.8(3) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.5(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 120.2 . . ?
C18 C19 C14 119.7(3) . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C13 121.4(2) . . ?
C21 C20 C25 120.5(3) . . ?
C25 C20 C13 118.0(3) . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 120.5 . . ?
C24 C25 C20 119.0(3) . . ?
C24 C25 H25 120.5 . . ?
F1B C26B S2B 111.2 . . ?
F1B C26B F2B 108.4 . . ?
F1B C26B F3B 107.8 . . ?
F2B C26B S2B 111.1 . . ?
F2B C26B F3B 107.4 . . ?
F3B C26B S2B 110.8 . . ?
O1B S2B C26B 103.9 . . ?
O1B S2B O3B 114.7 . . ?
O2B S2B C26B 102.9 . . ?
O2B S2B O1B 115.1 . . ?
O2B S2B O3B 114.8 . . ?
O3B S2B C26B 103.1 . . ?
F1A C26A S3A 111.2 . . ?
F1A C26A F2A 107.8 . . ?
F1A C26A F3A 108.4 . . ?
F2A C26A S3A 110.8 . . ?
F3A C26A S3A 111.1 . . ?
F3A C26A F2A 107.5 . . ?
O1A S3A C26A 103.1 . . ?
O2A S3A C26A 104.0 . . ?
O2A S3A O1A 114.8 . . ?
O3A S3A C26A 102.9 . . ?
O3A S3A O1A 114.8 . . ?
O3A S3A O2A 115.1 . . ?
F1C C26C S3C 111.3 . . ?
F1C C26C F2C 108.4 . . ?
F1C C26C F3C 107.8 . . ?
F2C C26C S3C 111.1 . . ?
F2C C26C F3C 107.4 . . ?
F3C C26C S3C 110.8 . . ?
O1C S3C C26C 103.1 . . ?
O2C S3C C26C 102.9 . . ?
O2C S3C O1C 114.8 . . ?
O2C S3C O3C 115.0 . . ?
O3C S3C C26C 103.9 . . ?
O3C S3C O1C 114.7 . . ?

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 C13 C14 -173.5(2) . . . . ?
S1 N1 C13 C20 2.0(4) . . . . ?
S1 C1 C2 C3 174.6(2) . . . . ?
S1 C1 C6 S1B 5.9(5) . . . . ?
S1 C1 C6 S2A 10.6(4) . . . . ?
S1 C1 C6 C5 -172.9(2) . . . . ?
S1 C7A C8A S2A 0.8(11) . . . . ?
S1 C7A C8A C9A 178.3(7) . . . . ?
S1 C7A C12A C11A -179.9(6) . . . . ?
S1 C7B C8B S1B -6(2) . . . . ?
S1 C7B C8B C9B 174.6(13) . . . . ?
S1 C7B C12B C11B -174.0(13) . . . . ?
S1B C8B C9B C10B 179.1(11) . . . . ?
S2A C8A C9A C10A 179.4(6) . . . . ?
N1 S1 C1 C2 -122.2(2) . . . . ?
N1 S1 C1 C6 54.7(3) . . . . ?
N1 S1 C7A C8A -66.5(7) . . . . ?
N1 S1 C7A C12A 115.1(7) . . . . ?
N1 S1 C7B C8B -62.0(15) . . . . ?
N1 S1 C7B C12B 113.4(12) . . . . ?
N1 C13 C14 C15 30.3(4) . . . . ?
N1 C13 C14 C19 -151.5(3) . . . . ?
N1 C13 C20 C21 59.0(4) . . . . ?
N1 C13 C20 C25 -118.8(3) . . . . ?
C1 S1 N1 C13 63.5(3) . . . . ?
C1 S1 C7A C8A 41.6(7) . . . . ?
C1 S1 C7A C12A -136.8(6) . . . . ?
C1 S1 C7B C8B 43.1(14) . . . . ?
C1 S1 C7B C12B -141.4(12) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C2 C1 C6 S1B -177.2(4) . . . . ?
C2 C1 C6 S2A -172.5(3) . . . . ?
C2 C1 C6 C5 4.0(4) . . . . ?
C2 C3 C4 C5 3.0(5) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C4 C5 C6 S1B 178.7(3) . . . . ?
C4 C5 C6 S2A 173.9(3) . . . . ?
C4 C5 C6 C1 -2.2(5) . . . . ?
C6 S1B C8B C7B -32.8(15) . . . . ?
C6 S1B C8B C9B 146.7(12) . . . . ?
C6 S2A C8A C7A -38.5(8) . . . . ?
C6 S2A C8A C9A 144.0(6) . . . . ?
C6 C1 C2 C3 -2.4(4) . . . . ?
C7A S1 N1 C13 172.1(4) . . . . ?
C7A S1 C1 C2 134.4(4) . . . . ?
C7A S1 C1 C6 -48.6(4) . . . . ?
C7A C8A C9A C10A 1.8(11) . . . . ?
C7B S1 N1 C13 157.1(5) . . . . ?
C7B S1 C1 C2 141.0(6) . . . . ?
C7B S1 C1 C6 -42.0(6) . . . . ?
C7B C8B C9B C10B -1(2) . . . . ?
C8A S2A C6 C1 30.9(4) . . . . ?
C8A S2A C6 C5 -145.3(4) . . . . ?
C8A C7A C12A C11A 1.8(12) . . . . ?
C8A C9A C10A C11A 1.2(12) . . . . ?
C8B S1B C6 C1 35.9(7) . . . . ?
C8B S1B C6 C5 -145.2(6) . . . . ?
C8B C7B C12B C11B 2(2) . . . . ?
C8B C9B C10B C11B 2(2) . . . . ?
C9A C10A C11A C12A -2.9(12) . . . . ?
C9B C10B C11B C12B -1(2) . . . . ?
C10A C11A C12A C7A 1.4(11) . . . . ?
C10B C11B C12B C7B -1(2) . . . . ?
C12A C7A C8A S2A 179.2(7) . . . . ?
C12A C7A C8A C9A -3.3(12) . . . . ?
C12B C7B C8B S1B 179.0(14) . . . . ?
C12B C7B C8B C9B 0(2) . . . . ?
C13 C14 C15 C16 177.3(3) . . . . ?
C13 C14 C19 C18 -178.0(3) . . . . ?
C13 C20 C21 C22 -176.8(3) . . . . ?
C13 C20 C25 C24 175.8(2) . . . . ?
C14 C13 C20 C21 -125.5(3) . . . . ?
C14 C13 C20 C25 56.7(4) . . . . ?
C14 C15 C16 C17 0.8(5) . . . . ?
C15 C14 C19 C18 0.2(5) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C16 C17 C18 C19 -0.8(6) . . . . ?
C17 C18 C19 C14 0.7(5) . . . . ?
C19 C14 C15 C16 -0.9(5) . . . . ?
C20 C13 C14 C15 -145.6(3) . . . . ?
C20 C13 C14 C19 32.6(4) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C21 C20 C25 C24 -2.0(4) . . . . ?
C21 C22 C23 C24 -0.8(5) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C23 C24 C25 C20 1.7(4) . . . . ?
C25 C20 C21 C22 0.9(4) . . . . ?
F1B C26B S2B O1B 58.3 . . . . ?
F1B C26B S2B O2B 178.6 . . . . ?
F1B C26B S2B O3B -61.7 . . . . ?
F2B C26B S2B O1B -62.5 . . . . ?
F2B C26B S2B O2B 57.9 . . . . ?
F2B C26B S2B O3B 177.5 . . . . ?
F3B C26B S2B O1B 178.2 . . . . ?
F3B C26B S2B O2B -61.5 . . . . ?
F3B C26B S2B O3B 58.2 . . . . ?
F1A C26A S3A O1A -61.7 . . . . ?
F1A C26A S3A O2A 58.3 . . . . ?
F1A C26A S3A O3A 178.6 . . . . ?
F2A C26A S3A O1A 58.1 . . . . ?
F2A C26A S3A O2A 178.2 . . . . ?
F2A C26A S3A O3A -61.5 . . . . ?
F3A C26A S3A O1A 177.5 . . . . ?
F3A C26A S3A O2A -62.4 . . . . ?
F3A C26A S3A O3A 57.9 . . . . ?
F1C C26C S3C O1C -61.7 . . . . ?
F1C C26C S3C O2C 178.6 . . . . ?
F1C C26C S3C O3C 58.4 . . . . ?
F2C C26C S3C O1C 177.5 . . . . ?
F2C C26C S3C O2C 57.8 . . . . ?
F2C C26C S3C O3C -62.5 . . . . ?
F3C C26C S3C O1C 58.2 . . . . ?
F3C C26C S3C O2C -61.5 . . . . ?
F3C C26C S3C O3C 178.2 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53(11)
2 0.47(11)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/Et2O'
####################################################################### 
# 
# 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_mo_1173_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2063038'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2020-10-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
zhen.li@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H23 N O S'
_chemical_formula_sum            'C27 H23 N O S'
_chemical_formula_weight         409.52
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.066(5)
_cell_length_b                   11.422(5)
_cell_length_c                   16.283(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.093(11)
_cell_angle_gamma                90
_cell_volume                     2185.8(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.050
_cell_measurement_theta_min      2.196
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.7787
_exptl_absorpt_correction_T_min  0.7418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1044 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.9526.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            62399
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.741
_diffrn_reflns_theta_min         2.197
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture AgMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3906
_reflns_number_total             5646
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5646
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.092
_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)+(0.1223P)²+0.4184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.2025
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   geom
_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 0.46481(4) 0.73284(4) 0.31779(3) 0.02865(18) Uani 1 1 d . . . . .
O1 O 0.42094(14) 0.84955(13) 0.32698(9) 0.0343(4) Uani 1 1 d . . . . .
N1 N 0.58093(15) 0.69077(16) 0.36556(11) 0.0334(4) Uani 1 1 d . . . . .
C1 C 0.44621(18) 0.71169(17) 0.20741(12) 0.0286(4) Uani 1 1 d . . . . .
C2 C 0.4900(2) 0.61065(18) 0.17889(13) 0.0336(5) Uani 1 1 d . . . . .
H2 H 0.527040 0.553136 0.217694 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4788(2) 0.5954(2) 0.09339(15) 0.0413(5) Uani 1 1 d . . . . .
H3 H 0.508630 0.527240 0.072870 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4240(2) 0.6797(2) 0.03737(14) 0.0426(6) Uani 1 1 d . . . . .
H4 H 0.417128 0.669134 -0.021447 0.051 Uiso 1 1 calc R U . . .
C5 C 0.3793(2) 0.7787(2) 0.06625(15) 0.0402(5) Uani 1 1 d . . . . .
H5 H 0.340603 0.835116 0.027222 0.048 Uiso 1 1 calc R U . . .
C6 C 0.39075(19) 0.79610(19) 0.15212(13) 0.0335(5) Uani 1 1 d . . . . .
H6 H 0.361138 0.864521 0.172516 0.040 Uiso 1 1 calc R U . . .
C7 C 0.37261(19) 0.63116(18) 0.35013(12) 0.0311(4) Uani 1 1 d . . . . .
C8 C 0.4135(2) 0.52643(19) 0.38734(15) 0.0389(5) Uani 1 1 d . . . . .
H8 H 0.491557 0.506337 0.394582 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3385(3) 0.4511(2) 0.41395(16) 0.0503(7) Uani 1 1 d . . . . .
H9 H 0.365490 0.379344 0.440642 0.060 Uiso 1 1 calc R U . . .
C10 C 0.2250(3) 0.4799(3) 0.40182(17) 0.0539(7) Uani 1 1 d . . . . .
H10 H 0.174110 0.427438 0.419735 0.065 Uiso 1 1 calc R U . . .
C11 C 0.1848(2) 0.5841(3) 0.36394(17) 0.0527(7) Uani 1 1 d . . . . .
H11 H 0.106487 0.603187 0.355937 0.063 Uiso 1 1 calc R U . . .
C12 C 0.2583(2) 0.6612(2) 0.33747(15) 0.0399(5) Uani 1 1 d . . . . .
H12 H 0.231048 0.733144 0.311199 0.048 Uiso 1 1 calc R U . . .
C13 C 0.68532(19) 0.73047(19) 0.34077(14) 0.0340(5) Uani 1 1 d . . . . .
H13 H 0.667593 0.746916 0.278842 0.041 Uiso 1 1 calc R U . . .
C14 C 0.73521(19) 0.8394(2) 0.38852(15) 0.0380(5) Uani 1 1 d . . . . .
C15 C 0.7833(2) 0.9253(2) 0.34713(19) 0.0519(7) Uani 1 1 d . . . . .
H15 H 0.782730 0.916736 0.289003 0.062 Uiso 1 1 calc R U . . .
C16 C 0.8319(3) 1.0231(3) 0.3907(2) 0.0669(9) Uani 1 1 d . . . . .
H16 H 0.865319 1.081326 0.362362 0.080 Uiso 1 1 calc R U . . .
C17 C 0.8325(3) 1.0372(3) 0.4753(2) 0.0620(8) Uani 1 1 d . . . . .
H17 H 0.868174 1.103598 0.505233 0.074 Uiso 1 1 calc R U . . .
C18 C 0.7807(3) 0.9540(3) 0.51602(19) 0.0599(8) Uani 1 1 d . . . . .
H18 H 0.778226 0.964435 0.573461 0.072 Uiso 1 1 calc R U . . .
C19 C 0.7325(3) 0.8555(2) 0.47236(17) 0.0513(7) Uani 1 1 d . . . . .
H19 H 0.697151 0.798356 0.500293 0.062 Uiso 1 1 calc R U . . .
C20 C 0.7664(2) 0.6282(2) 0.35973(16) 0.0393(5) Uani 1 1 d . . . . .
H20 H 0.788634 0.603106 0.416720 0.047 Uiso 1 1 calc R U . . .
C21 C 0.8089(2) 0.5706(2) 0.30319(17) 0.0418(5) Uani 1 1 d . . . . .
H21 H 0.790187 0.599862 0.247138 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8826(2) 0.4655(2) 0.31809(18) 0.0446(6) Uani 1 1 d . . . . .
C23 C 0.9077(2) 0.4066(2) 0.3951(2) 0.0502(7) Uani 1 1 d . . . . .
H23 H 0.878350 0.434878 0.440726 0.060 Uiso 1 1 calc R U . . .
C24 C 0.9753(2) 0.3068(3) 0.4055(2) 0.0598(8) Uani 1 1 d . . . . .
H24 H 0.992320 0.267526 0.458319 0.072 Uiso 1 1 calc R U . . .
C25 C 1.0178(2) 0.2645(3) 0.3391(3) 0.0636(9) Uani 1 1 d . . . . .
H25 H 1.063012 0.195507 0.346135 0.076 Uiso 1 1 calc R U . . .
C26 C 0.9947(3) 0.3220(3) 0.2633(2) 0.0623(8) Uani 1 1 d . . . . .
H26 H 1.024796 0.293333 0.218110 0.075 Uiso 1 1 calc R U . . .
C27 C 0.9279(2) 0.4217(3) 0.2522(2) 0.0534(7) Uani 1 1 d . . . . .
H27 H 0.912489 0.460836 0.199398 0.064 Uiso 1 1 calc R U . . .


_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 O1 1.4545(16) . ?
S1 N1 1.518(2) . ?
S1 C1 1.777(2) . ?
S1 C7 1.769(2) . ?
N1 C13 1.478(3) . ?
C1 C2 1.392(3) . ?
C1 C6 1.384(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(3) . ?
C7 C12 1.391(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(4) . ?
C12 H12 0.9500 . ?
C13 H13 1.0000 . ?
C13 C14 1.517(3) . ?
C13 C20 1.510(3) . ?
C14 C15 1.389(4) . ?
C14 C19 1.385(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.326(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.480(4) . ?
C22 C23 1.394(4) . ?
C22 C27 1.402(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(4) . ?
C27 H27 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
O1 S1 N1 123.54(10) . . ?
O1 S1 C1 105.26(9) . . ?
O1 S1 C7 107.64(10) . . ?
N1 S1 C1 111.45(10) . . ?
N1 S1 C7 102.08(10) . . ?
C7 S1 C1 105.55(9) . . ?
C13 N1 S1 120.49(15) . . ?
C2 C1 S1 118.67(16) . . ?
C6 C1 S1 119.67(16) . . ?
C6 C1 C2 121.65(19) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 118.6(2) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C8 C7 S1 120.86(18) . . ?
C8 C7 C12 121.5(2) . . ?
C12 C7 S1 117.62(17) . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.7(2) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 120.7 . . ?
C11 C12 C7 118.7(2) . . ?
C11 C12 H12 120.7 . . ?
N1 C13 H13 109.4 . . ?
N1 C13 C14 112.04(19) . . ?
N1 C13 C20 105.02(18) . . ?
C14 C13 H13 109.4 . . ?
C20 C13 H13 109.4 . . ?
C20 C13 C14 111.47(19) . . ?
C15 C14 C13 119.4(2) . . ?
C19 C14 C13 121.3(2) . . ?
C19 C14 C15 119.3(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.7(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 120.8(3) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C13 C20 H20 117.4 . . ?
C21 C20 C13 125.2(2) . . ?
C21 C20 H20 117.4 . . ?
C20 C21 H21 116.5 . . ?
C20 C21 C22 127.0(3) . . ?
C22 C21 H21 116.5 . . ?
C23 C22 C21 122.6(2) . . ?
C23 C22 C27 118.2(3) . . ?
C27 C22 C21 119.2(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.7(3) . . ?
C26 C27 H27 119.6 . . ?

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 C13 C14 91.8(2) . . . . ?
S1 N1 C13 C20 -146.99(17) . . . . ?
S1 C1 C2 C3 -178.09(18) . . . . ?
S1 C1 C6 C5 178.70(17) . . . . ?
S1 C7 C8 C9 178.07(18) . . . . ?
S1 C7 C12 C11 -178.62(18) . . . . ?
O1 S1 N1 C13 -75.40(19) . . . . ?
O1 S1 C1 C2 174.33(17) . . . . ?
O1 S1 C1 C6 -4.6(2) . . . . ?
O1 S1 C7 C8 -148.28(18) . . . . ?
O1 S1 C7 C12 31.1(2) . . . . ?
N1 S1 C1 C2 38.1(2) . . . . ?
N1 S1 C1 C6 -140.82(18) . . . . ?
N1 S1 C7 C8 -16.9(2) . . . . ?
N1 S1 C7 C12 162.46(17) . . . . ?
N1 C13 C14 C15 -142.4(2) . . . . ?
N1 C13 C14 C19 36.7(3) . . . . ?
N1 C13 C20 C21 118.5(2) . . . . ?
C1 S1 N1 C13 51.44(19) . . . . ?
C1 S1 C7 C8 99.69(19) . . . . ?
C1 S1 C7 C12 -80.95(18) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C6 C1 C2 C3 0.8(3) . . . . ?
C7 S1 N1 C13 163.69(16) . . . . ?
C7 S1 C1 C2 -72.0(2) . . . . ?
C7 S1 C1 C6 109.14(19) . . . . ?
C7 C8 C9 C10 1.2(4) . . . . ?
C8 C7 C12 C11 0.7(3) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C11 C12 C7 -0.1(4) . . . . ?
C12 C7 C8 C9 -1.3(3) . . . . ?
C13 C14 C15 C16 -178.1(3) . . . . ?
C13 C14 C19 C18 178.5(3) . . . . ?
C13 C20 C21 C22 -175.8(2) . . . . ?
C14 C13 C20 C21 -120.0(3) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C15 C14 C19 C18 -2.3(4) . . . . ?
C15 C16 C17 C18 -2.0(5) . . . . ?
C16 C17 C18 C19 2.3(5) . . . . ?
C17 C18 C19 C14 -0.2(5) . . . . ?
C19 C14 C15 C16 2.7(4) . . . . ?
C20 C13 C14 C15 100.2(3) . . . . ?
C20 C13 C14 C19 -80.6(3) . . . . ?
C20 C21 C22 C23 6.4(4) . . . . ?
C20 C21 C22 C27 -174.6(2) . . . . ?
C21 C22 C23 C24 178.6(2) . . . . ?
C21 C22 C27 C26 -178.4(2) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C22 C27 C26 0.6(4) . . . . ?
C23 C24 C25 C26 1.0(4) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
C25 C26 C27 C22 0.0(4) . . . . ?
C27 C22 C23 C24 -0.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM and diethylether'
####################################################################### 
# 
# 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_mo_1070_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2063035'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2020-07-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
zhen.li@uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H23 N O S'
_chemical_formula_sum            'C27 H23 N O S'
_chemical_formula_weight         409.52
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6947(3)
_cell_length_b                   10.8404(3)
_cell_length_c                   12.1920(4)
_cell_angle_alpha                99.1640(10)
_cell_angle_beta                 113.4380(10)
_cell_angle_gamma                109.7450(10)
_cell_volume                     1040.54(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9758
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      34.123
_cell_measurement_theta_min      2.337
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.7794
_exptl_absorpt_correction_T_min  0.7625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1075 before and 0.0433 after correction.
The Ratio of minimum to maximum transmission is 0.9783.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             432
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 2.00 -1.00 0.2030
2.00 -2.00 1.00 0.1270
1.00 0.00 1.00 0.0780
-1.00 0.00 -1.00 0.1120
1.00 2.00 2.00 0.0590
-1.00 1.00 -2.00 0.1390
-1.00 2.00 1.00 0.1480
0.00 0.00 -1.00 0.0670
0.00 0.00 1.00 0.0720
-1.00 2.00 -2.00 0.1710
1.00 -1.00 -1.00 0.1600
0.00 -1.00 2.00 0.0750
0.00 1.00 -2.00 0.1160
-1.00 0.00 2.00 0.1260
0.00 1.00 -1.00 0.1320
-1.00 -1.00 2.00 0.1150
1.00 1.00 -2.00 0.1360
1.00 0.00 -1.00 0.1390
-1.00 0.00 1.00 0.1570
-1.00 -2.00 1.00 0.0910
-1.00 -2.00 0.00 0.0800
1.00 2.00 0.00 0.1050
0.00 1.00 0.00 0.1100
0.00 -1.00 0.00 0.0720
-1.00 -1.00 -2.00 0.0710

_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.142
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            78916
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.381
_diffrn_reflns_theta_min         2.336
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker D8 Venture CuMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7410
_reflns_number_total             7926
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+0.4366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0976
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
;
_atom_sites_solution_hydrogens   difmap
_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 0.45330(2) 0.43085(2) 0.77408(2) 0.01341(5) Uani 1 1 d . . . . .
O1 O 0.48043(8) 0.34883(7) 0.85803(6) 0.01816(12) Uani 1 1 d . . . . .
N1 N 0.28997(9) 0.44318(8) 0.71936(7) 0.01652(12) Uani 1 1 d . . . . .
C1 C 0.47653(10) 0.37745(8) 0.64098(8) 0.01489(13) Uani 1 1 d . . . . .
C2 C 0.62839(10) 0.47061(8) 0.65521(8) 0.01529(13) Uani 1 1 d . . . . .
C3 C 0.72422(10) 0.59165(8) 0.77354(8) 0.01550(13) Uani 1 1 d . . . . .
C4 C 0.87904(11) 0.70405(9) 0.81737(9) 0.01867(15) Uani 1 1 d . . . . .
H4 H 0.9422(17) 0.7095(14) 0.7716(13) 0.022 Uiso 1 1 d . U . . .
C5 C 0.94750(11) 0.80976(9) 0.93195(9) 0.02072(16) Uani 1 1 d . . . . .
H5 H 1.0576(18) 0.8877(15) 0.9650(13) 0.025 Uiso 1 1 d . U . . .
C6 C 0.86359(11) 0.80477(9) 1.00255(9) 0.01993(15) Uani 1 1 d . . . . .
H6 H 0.9156(17) 0.8784(15) 1.0840(13) 0.024 Uiso 1 1 d . U . . .
C7 C 0.70919(11) 0.69216(9) 0.96077(8) 0.01738(14) Uani 1 1 d . . . . .
H7 H 0.6516(17) 0.6849(14) 1.0090(13) 0.021 Uiso 1 1 d . U . . .
C8 C 0.64328(10) 0.58781(8) 0.84660(8) 0.01479(13) Uani 1 1 d . . . . .
C9 C 0.66788(11) 0.44297(9) 0.55860(9) 0.01869(15) Uani 1 1 d . . . . .
H9 H 0.7710(17) 0.5051(14) 0.5635(13) 0.022 Uiso 1 1 d . U . . .
C10 C 0.55460(12) 0.32465(9) 0.45091(9) 0.02045(15) Uani 1 1 d . . . . .
H10 H 0.5808(18) 0.3069(15) 0.3821(13) 0.025 Uiso 1 1 d . U . . .
C11 C 0.40184(12) 0.23463(9) 0.43778(9) 0.02009(15) Uani 1 1 d . . . . .
H11 H 0.3234(17) 0.1561(15) 0.3602(13) 0.024 Uiso 1 1 d . U . . .
C12 C 0.36091(11) 0.25995(9) 0.53383(8) 0.01789(14) Uani 1 1 d . . . . .
H12 H 0.2551(17) 0.2007(14) 0.5258(13) 0.021 Uiso 1 1 d . U . . .
C13 C 0.23836(10) 0.49859(8) 0.80788(8) 0.01491(13) Uani 1 1 d . . . . .
H13 H 0.3174(16) 0.5199(13) 0.8974(12) 0.018 Uiso 1 1 d . U . . .
C14 C 0.22804(10) 0.63104(8) 0.78839(8) 0.01512(13) Uani 1 1 d . . . . .
C15 C 0.13640(12) 0.62685(9) 0.66504(8) 0.01998(15) Uani 1 1 d . . . . .
H15 H 0.0836(17) 0.5425(15) 0.5970(13) 0.024 Uiso 1 1 d . U . . .
C16 C 0.12121(13) 0.74369(10) 0.64069(9) 0.02320(17) Uani 1 1 d . . . . .
H16 H 0.0576(18) 0.7374(15) 0.5526(14) 0.028 Uiso 1 1 d . U . . .
C17 C 0.19831(11) 0.86969(9) 0.74012(10) 0.02198(16) Uani 1 1 d . . . . .
C18 C 0.29126(11) 0.87428(9) 0.86326(10) 0.02351(17) Uani 1 1 d . . . . .
H18 H 0.3406(19) 0.9605(16) 0.9304(14) 0.028 Uiso 1 1 d . U . . .
C19 C 0.30629(11) 0.75618(9) 0.88791(9) 0.02022(15) Uani 1 1 d . . . . .
H19 H 0.3733(17) 0.7622(15) 0.9762(13) 0.024 Uiso 1 1 d . U . . .
C20 C 0.17475(15) 0.99430(11) 0.71292(14) 0.0323(2) Uani 1 1 d . . . . .
H20A H 0.167(2) 0.9952(19) 0.6317(18) 0.048 Uiso 1 1 d . U . . .
H20B H 0.263(2) 1.079(2) 0.7818(18) 0.048 Uiso 1 1 d . U . . .
H20C H 0.067(2) 0.9913(19) 0.7032(17) 0.048 Uiso 1 1 d . U . . .
C21 C 0.06914(10) 0.38929(8) 0.78138(8) 0.01495(13) Uani 1 1 d . . . . .
C22 C -0.01029(11) 0.25555(9) 0.69347(8) 0.01780(14) Uani 1 1 d . . . . .
H22 H 0.0470(17) 0.2315(14) 0.6497(13) 0.021 Uiso 1 1 d . U . . .
C23 C -0.16498(11) 0.15810(9) 0.67149(9) 0.02009(15) Uani 1 1 d . . . . .
H23 H -0.2202(18) 0.0661(15) 0.6083(13) 0.024 Uiso 1 1 d . U . . .
C24 C -0.24216(11) 0.19046(9) 0.73938(9) 0.01901(15) Uani 1 1 d . . . . .
C25 C -0.16138(11) 0.32465(9) 0.82791(9) 0.01889(15) Uani 1 1 d . . . . .
H25 H -0.2171(17) 0.3487(14) 0.8739(13) 0.023 Uiso 1 1 d . U . . .
C26 C -0.00935(11) 0.42293(9) 0.84798(8) 0.01775(14) Uani 1 1 d . . . . .
H26 H 0.0422(17) 0.5166(14) 0.9077(13) 0.021 Uiso 1 1 d . U . . .
C27 C -0.40634(13) 0.08498(10) 0.71996(12) 0.02675(19) Uani 1 1 d . . . . .
H27A H -0.387(2) 0.0330(18) 0.7790(16) 0.040 Uiso 1 1 d . U . . .
H27B H -0.480(2) 0.0212(18) 0.6324(17) 0.040 Uiso 1 1 d . U . . .
H27C H -0.467(2) 0.1294(18) 0.7444(16) 0.040 Uiso 1 1 d . U . . .


_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 O1 1.4632(6) . ?
S1 N1 1.5171(7) . ?
S1 C1 1.7603(8) . ?
S1 C8 1.7824(8) . ?
N1 C13 1.4838(10) . ?
C1 C2 1.3978(11) . ?
C1 C12 1.3877(12) . ?
C2 C3 1.4742(12) . ?
C2 C9 1.3955(11) . ?
C3 C4 1.3935(11) . ?
C3 C8 1.3988(11) . ?
C4 H4 0.974(14) . ?
C4 C5 1.3943(13) . ?
C5 H5 0.977(14) . ?
C5 C6 1.3955(13) . ?
C6 H6 0.977(14) . ?
C6 C7 1.3968(12) . ?
C7 H7 0.954(14) . ?
C7 C8 1.3885(11) . ?
C9 H9 0.970(14) . ?
C9 C10 1.3928(13) . ?
C10 H10 0.978(14) . ?
C10 C11 1.3987(13) . ?
C11 H11 0.965(14) . ?
C11 C12 1.3947(12) . ?
C12 H12 0.964(14) . ?
C13 H13 0.983(13) . ?
C13 C14 1.5215(11) . ?
C13 C21 1.5306(11) . ?
C14 C15 1.3932(12) . ?
C14 C19 1.3914(12) . ?
C15 H15 0.943(14) . ?
C15 C16 1.3874(13) . ?
C16 H16 0.980(14) . ?
C16 C17 1.3985(14) . ?
C17 C18 1.3922(15) . ?
C17 C20 1.5092(14) . ?
C18 H18 0.956(15) . ?
C18 C19 1.4016(13) . ?
C19 H19 0.989(14) . ?
C20 H20A 0.965(19) . ?
C20 H20B 0.966(19) . ?
C20 H20C 0.988(19) . ?
C21 C22 1.3921(11) . ?
C21 C26 1.3986(11) . ?
C22 H22 0.975(14) . ?
C22 C23 1.3987(12) . ?
C23 H23 0.971(14) . ?
C23 C24 1.3949(12) . ?
C24 C25 1.3972(12) . ?
C24 C27 1.5104(13) . ?
C25 H25 0.982(14) . ?
C25 C26 1.3915(12) . ?
C26 H26 0.971(14) . ?
C27 H27A 0.982(17) . ?
C27 H27B 0.976(18) . ?
C27 H27C 0.978(17) . ?

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
O1 S1 N1 119.93(4) . . ?
O1 S1 C1 113.46(4) . . ?
O1 S1 C8 105.93(4) . . ?
N1 S1 C1 104.32(4) . . ?
N1 S1 C8 117.39(4) . . ?
C1 S1 C8 92.62(4) . . ?
C13 N1 S1 118.80(6) . . ?
C2 C1 S1 111.16(6) . . ?
C12 C1 S1 125.72(6) . . ?
C12 C1 C2 123.11(7) . . ?
C1 C2 C3 112.73(7) . . ?
C9 C2 C1 118.68(8) . . ?
C9 C2 C3 128.54(7) . . ?
C4 C3 C2 128.04(7) . . ?
C4 C3 C8 118.93(8) . . ?
C8 C3 C2 113.04(7) . . ?
C3 C4 H4 121.9(8) . . ?
C3 C4 C5 118.96(8) . . ?
C5 C4 H4 119.1(8) . . ?
C4 C5 H5 119.7(8) . . ?
C4 C5 C6 121.18(8) . . ?
C6 C5 H5 119.1(8) . . ?
C5 C6 H6 119.8(8) . . ?
C5 C6 C7 120.63(8) . . ?
C7 C6 H6 119.5(8) . . ?
C6 C7 H7 122.0(8) . . ?
C8 C7 C6 117.32(8) . . ?
C8 C7 H7 120.6(8) . . ?
C3 C8 S1 110.26(6) . . ?
C7 C8 S1 126.74(6) . . ?
C7 C8 C3 122.97(7) . . ?
C2 C9 H9 121.8(8) . . ?
C10 C9 C2 119.16(8) . . ?
C10 C9 H9 119.1(8) . . ?
C9 C10 H10 119.1(8) . . ?
C9 C10 C11 121.04(8) . . ?
C11 C10 H10 119.8(8) . . ?
C10 C11 H11 119.1(8) . . ?
C12 C11 C10 120.58(8) . . ?
C12 C11 H11 120.2(8) . . ?
C1 C12 C11 117.41(8) . . ?
C1 C12 H12 120.6(8) . . ?
C11 C12 H12 122.0(8) . . ?
N1 C13 H13 112.6(8) . . ?
N1 C13 C14 107.81(6) . . ?
N1 C13 C21 109.75(6) . . ?
C14 C13 H13 109.2(8) . . ?
C14 C13 C21 111.23(6) . . ?
C21 C13 H13 106.2(8) . . ?
C15 C14 C13 118.42(7) . . ?
C19 C14 C13 123.07(8) . . ?
C19 C14 C15 118.51(8) . . ?
C14 C15 H15 119.0(9) . . ?
C16 C15 C14 121.36(8) . . ?
C16 C15 H15 119.6(9) . . ?
C15 C16 H16 119.1(9) . . ?
C15 C16 C17 120.59(9) . . ?
C17 C16 H16 120.3(9) . . ?
C16 C17 C20 120.05(10) . . ?
C18 C17 C16 118.06(8) . . ?
C18 C17 C20 121.86(10) . . ?
C17 C18 H18 117.0(9) . . ?
C17 C18 C19 121.35(9) . . ?
C19 C18 H18 121.6(9) . . ?
C14 C19 C18 120.12(9) . . ?
C14 C19 H19 120.1(8) . . ?
C18 C19 H19 119.8(8) . . ?
C17 C20 H20A 110.4(11) . . ?
C17 C20 H20B 110.1(11) . . ?
C17 C20 H20C 113.0(11) . . ?
H20A C20 H20B 112.7(15) . . ?
H20A C20 H20C 103.5(15) . . ?
H20B C20 H20C 107.1(15) . . ?
C22 C21 C13 122.36(7) . . ?
C22 C21 C26 118.10(7) . . ?
C26 C21 C13 119.55(7) . . ?
C21 C22 H22 117.7(8) . . ?
C21 C22 C23 120.92(8) . . ?
C23 C22 H22 121.3(8) . . ?
C22 C23 H23 119.9(8) . . ?
C24 C23 C22 121.13(8) . . ?
C24 C23 H23 118.9(8) . . ?
C23 C24 C25 117.63(8) . . ?
C23 C24 C27 121.83(8) . . ?
C25 C24 C27 120.53(8) . . ?
C24 C25 H25 117.8(8) . . ?
C26 C25 C24 121.41(8) . . ?
C26 C25 H25 120.7(8) . . ?
C21 C26 H26 119.3(8) . . ?
C25 C26 C21 120.78(8) . . ?
C25 C26 H26 119.9(8) . . ?
C24 C27 H27A 110.8(10) . . ?
C24 C27 H27B 112.5(10) . . ?
C24 C27 H27C 112.1(10) . . ?
H27A C27 H27B 110.6(14) . . ?
H27A C27 H27C 101.6(13) . . ?
H27B C27 H27C 108.7(14) . . ?

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 C13 C14 118.63(7) . . . . ?
S1 N1 C13 C21 -120.06(6) . . . . ?
S1 C1 C2 C3 -2.97(9) . . . . ?
S1 C1 C2 C9 179.25(6) . . . . ?
S1 C1 C12 C11 -179.91(7) . . . . ?
O1 S1 N1 C13 56.81(8) . . . . ?
O1 S1 C1 C2 -104.71(6) . . . . ?
O1 S1 C1 C12 76.04(8) . . . . ?
O1 S1 C8 C3 111.44(6) . . . . ?
O1 S1 C8 C7 -66.71(8) . . . . ?
N1 S1 C1 C2 123.06(6) . . . . ?
N1 S1 C1 C12 -56.18(8) . . . . ?
N1 S1 C8 C3 -111.48(6) . . . . ?
N1 S1 C8 C7 70.37(9) . . . . ?
N1 C13 C14 C15 50.53(9) . . . . ?
N1 C13 C14 C19 -129.24(8) . . . . ?
N1 C13 C21 C22 5.09(11) . . . . ?
N1 C13 C21 C26 -175.55(7) . . . . ?
C1 S1 N1 C13 -174.80(6) . . . . ?
C1 S1 C8 C3 -3.87(6) . . . . ?
C1 S1 C8 C7 177.98(8) . . . . ?
C1 C2 C3 C4 -179.65(8) . . . . ?
C1 C2 C3 C8 0.03(10) . . . . ?
C1 C2 C9 C10 0.60(12) . . . . ?
C2 C1 C12 C11 0.93(13) . . . . ?
C2 C3 C4 C5 179.02(8) . . . . ?
C2 C3 C8 S1 2.86(9) . . . . ?
C2 C3 C8 C7 -178.90(7) . . . . ?
C2 C9 C10 C11 0.75(14) . . . . ?
C3 C2 C9 C10 -176.78(8) . . . . ?
C3 C4 C5 C6 -0.18(14) . . . . ?
C4 C3 C8 S1 -177.42(6) . . . . ?
C4 C3 C8 C7 0.82(12) . . . . ?
C4 C5 C6 C7 0.89(14) . . . . ?
C5 C6 C7 C8 -0.72(13) . . . . ?
C6 C7 C8 S1 177.81(7) . . . . ?
C6 C7 C8 C3 -0.13(12) . . . . ?
C8 S1 N1 C13 -74.12(7) . . . . ?
C8 S1 C1 C2 3.92(6) . . . . ?
C8 S1 C1 C12 -175.33(8) . . . . ?
C8 C3 C4 C5 -0.65(13) . . . . ?
C9 C2 C3 C4 -2.14(14) . . . . ?
C9 C2 C3 C8 177.54(8) . . . . ?
C9 C10 C11 C12 -1.32(14) . . . . ?
C10 C11 C12 C1 0.48(13) . . . . ?
C12 C1 C2 C3 176.30(8) . . . . ?
C12 C1 C2 C9 -1.48(12) . . . . ?
C13 C14 C15 C16 179.66(8) . . . . ?
C13 C14 C19 C18 -179.83(8) . . . . ?
C13 C21 C22 C23 -179.99(8) . . . . ?
C13 C21 C26 C25 -178.54(8) . . . . ?
C14 C13 C21 C22 124.32(8) . . . . ?
C14 C13 C21 C26 -56.32(10) . . . . ?
C14 C15 C16 C17 0.09(14) . . . . ?
C15 C14 C19 C18 0.40(13) . . . . ?
C15 C16 C17 C18 0.53(14) . . . . ?
C15 C16 C17 C20 -177.42(9) . . . . ?
C16 C17 C18 C19 -0.69(14) . . . . ?
C17 C18 C19 C14 0.23(14) . . . . ?
C19 C14 C15 C16 -0.56(13) . . . . ?
C20 C17 C18 C19 177.22(9) . . . . ?
C21 C13 C14 C15 -69.85(9) . . . . ?
C21 C13 C14 C19 110.38(9) . . . . ?
C21 C22 C23 C24 -1.84(14) . . . . ?
C22 C21 C26 C25 0.85(13) . . . . ?
C22 C23 C24 C25 1.48(13) . . . . ?
C22 C23 C24 C27 -177.94(9) . . . . ?
C23 C24 C25 C26 0.01(13) . . . . ?
C24 C25 C26 C21 -1.19(13) . . . . ?
C26 C21 C22 C23 0.64(13) . . . . ?
C27 C24 C25 C26 179.44(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM and diethylether'
####################################################################### 
# 
# 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_mo_0869_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2062180'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2019-11-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
'gonela.vijaykumar@uni-goettingen.de '
'cgolz@gwdg.de '
'malcara@gwdg.de '
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H26 F3 N O4 S5'
_chemical_formula_sum            'C38 H26 F3 N O4 S5'
_chemical_formula_weight         777.90
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.0127(8)
_cell_length_b                   18.919(2)
_cell_length_c                   17.186(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.981(3)
_cell_angle_gamma                90
_cell_volume                     3424.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9698
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.422
_cell_measurement_theta_min      2.485
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_correction_T_min  0.5363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0702 before and 0.0436 after correction. The Ratio of minimum to maximum transmission is 0.9502. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.187
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69718
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.496
_diffrn_reflns_theta_min         2.153
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 Venture AgMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8771
_reflns_number_total             10273
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'XT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.897
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         10273
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+3.2733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1109
_refine_special_details          
'The disorder of the S-oxide appears to be more complex. It may be assumed, thet the weak chalcogenic interaction of O4 and O5 to S3 it causing some form of anharmonic oscillation that is hard to model with IAM.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C33-S4 \\sim C33-S5
 with sigma of 0.02
 C27-S4 \\sim C27-S5
 with sigma of 0.02
 S4-O5 \\sim S5-O4
 with sigma of 0.02
 C33-O5 \\sim C33-O4
 with sigma of 0.04
 C27-O5 \\sim C27-O4
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
S4 \\sim S5: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
4. Others
 Sof(S5)=Sof(O4)=1-FVAR(1)
 Sof(S4)=Sof(O5)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C35(H35),
 C36(H36), C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_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 1.20106(4) 0.59563(2) 0.84295(2) 0.02321(9) Uani 1 1 d . . . . .
S2 S 0.85670(4) 0.67644(2) 0.70708(2) 0.02269(9) Uani 1 1 d . . . . .
S3 S 0.54155(4) 0.67498(3) 0.65361(3) 0.03930(13) Uani 1 1 d . . . . .
S4 S 0.35791(11) 0.67299(11) 0.43531(9) 0.0374(4) Uani 0.751(5) 1 d D U P A 1
S5 S 0.3480(4) 0.69603(17) 0.4186(2) 0.0272(6) Uani 0.249(5) 1 d D U P A 2
S6 S 0.32735(5) 0.54019(3) 0.32080(3) 0.03491(11) Uani 1 1 d . . . . .
F1 F 1.38031(12) 0.53276(8) 0.95717(8) 0.0509(3) Uani 1 1 d . . . . .
F2 F 1.20571(14) 0.47386(7) 0.91711(8) 0.0493(3) Uani 1 1 d . . . . .
F3 F 1.32983(14) 0.47903(7) 0.84135(9) 0.0516(3) Uani 1 1 d . . . . .
O1 O 1.09743(12) 0.56805(7) 0.77792(7) 0.0301(3) Uani 1 1 d . . . . .
O2 O 1.16449(13) 0.62909(8) 0.90774(8) 0.0365(3) Uani 1 1 d . . . . .
O3 O 1.29708(12) 0.63250(8) 0.81684(9) 0.0341(3) Uani 1 1 d . . . . .
O4 O 0.3739(8) 0.6510(4) 0.4909(4) 0.055(2) Uani 0.249(5) 1 d D . P A 2
O5 O 0.3584(3) 0.74669(19) 0.4597(2) 0.1006(16) Uani 0.751(5) 1 d D . P A 1
N1 N 0.81910(13) 0.61485(8) 0.63054(8) 0.0245(3) Uani 1 1 d . . . . .
C1 C 1.28367(18) 0.51685(11) 0.89200(11) 0.0333(4) Uani 1 1 d . . . . .
C2 C 0.86594(14) 0.62483(8) 0.57019(9) 0.0204(3) Uani 1 1 d . . . . .
C3 C 0.82664(15) 0.57349(8) 0.50279(9) 0.0215(3) Uani 1 1 d . . . . .
C4 C 0.89915(16) 0.56388(9) 0.44913(10) 0.0248(3) Uani 1 1 d . . . . .
H4 H 0.971700 0.592561 0.453647 0.030 Uiso 1 1 calc R U . . .
C5 C 0.86481(17) 0.51209(10) 0.38892(10) 0.0295(4) Uani 1 1 d . . . . .
H5 H 0.914596 0.505019 0.352801 0.035 Uiso 1 1 calc R U . . .
C6 C 0.75790(19) 0.47094(10) 0.38182(11) 0.0323(4) Uani 1 1 d . . . . .
H6 H 0.735014 0.435482 0.340987 0.039 Uiso 1 1 calc R U . . .
C7 C 0.68411(19) 0.48120(10) 0.43399(11) 0.0326(4) Uani 1 1 d . . . . .
H7 H 0.610447 0.453192 0.428366 0.039 Uiso 1 1 calc R U . . .
C8 C 0.71787(17) 0.53227(9) 0.49424(10) 0.0277(3) Uani 1 1 d . . . . .
H8 H 0.667172 0.539347 0.529807 0.033 Uiso 1 1 calc R U . . .
C9 C 0.95447(14) 0.68326(8) 0.56512(9) 0.0196(3) Uani 1 1 d . . . . .
C10 C 0.91704(15) 0.73411(9) 0.50390(10) 0.0239(3) Uani 1 1 d . . . . .
H10 H 0.836103 0.730850 0.464621 0.029 Uiso 1 1 calc R U . . .
C11 C 0.99801(18) 0.78938(10) 0.50043(11) 0.0291(3) Uani 1 1 d . . . . .
H11 H 0.971503 0.824814 0.459832 0.035 Uiso 1 1 calc R U . . .
C12 C 1.11809(18) 0.79291(10) 0.55642(12) 0.0312(4) Uani 1 1 d . . . . .
H12 H 1.174080 0.830342 0.553474 0.037 Uiso 1 1 calc R U . . .
C13 C 1.15617(16) 0.74177(10) 0.61659(11) 0.0290(4) Uani 1 1 d . . . . .
H13 H 1.238709 0.744020 0.654192 0.035 Uiso 1 1 calc R U . . .
C14 C 1.07452(15) 0.68734(9) 0.62223(10) 0.0233(3) Uani 1 1 d . . . . .
H14 H 1.099905 0.653223 0.664437 0.028 Uiso 1 1 calc R U . . .
C15 C 0.77093(16) 0.64051(10) 0.76930(10) 0.0266(3) Uani 1 1 d . . . . .
C16 C 0.63791(16) 0.63950(10) 0.74519(11) 0.0299(4) Uani 1 1 d . . . . .
C17 C 0.57700(19) 0.60758(11) 0.79683(14) 0.0377(5) Uani 1 1 d . . . . .
H17 H 0.486908 0.606112 0.782024 0.045 Uiso 1 1 calc R U . . .
C18 C 0.6478(2) 0.57813(12) 0.86942(14) 0.0430(5) Uani 1 1 d . . . . .
H18 H 0.605510 0.555665 0.903590 0.052 Uiso 1 1 calc R U . . .
C19 C 0.7797(2) 0.58068(13) 0.89353(14) 0.0443(5) Uani 1 1 d . . . . .
H19 H 0.826707 0.560730 0.944071 0.053 Uiso 1 1 calc R U . . .
C20 C 0.84227(18) 0.61249(12) 0.84344(12) 0.0354(4) Uani 1 1 d . . . . .
H20 H 0.932334 0.615107 0.859486 0.042 Uiso 1 1 calc R U . . .
C21 C 0.76372(16) 0.75003(9) 0.66336(10) 0.0256(3) Uani 1 1 d . . . . .
C22 C 0.82932(19) 0.80954(10) 0.65053(11) 0.0313(4) Uani 1 1 d . . . . .
H22 H 0.919434 0.810708 0.669458 0.038 Uiso 1 1 calc R U . . .
C23 C 0.7624(2) 0.86701(12) 0.61002(13) 0.0434(5) Uani 1 1 d . . . . .
H23 H 0.806418 0.907948 0.600967 0.052 Uiso 1 1 calc R U . . .
C24 C 0.6316(3) 0.86472(14) 0.58277(14) 0.0520(6) Uani 1 1 d . . . . .
H24 H 0.586030 0.903937 0.553931 0.062 Uiso 1 1 calc R U . . .
C25 C 0.5658(2) 0.80621(14) 0.59681(12) 0.0458(5) Uani 1 1 d . . . . .
H25 H 0.475604 0.805967 0.578401 0.055 Uiso 1 1 calc R U . . .
C26 C 0.63074(17) 0.74749(11) 0.63781(10) 0.0320(4) Uani 1 1 d . . . . .
C27 C 0.45672(17) 0.66542(11) 0.36924(11) 0.0304(4) Uani 1 1 d D . . . .
C28 C 0.54931(17) 0.71556(11) 0.36953(11) 0.0333(4) Uani 1 1 d . . . . .
H28 H 0.553498 0.758485 0.398891 0.040 Uiso 1 1 calc R U . . .
C29 C 0.63542(17) 0.70207(11) 0.32638(11) 0.0322(4) Uani 1 1 d . . . . .
H29 H 0.697984 0.736292 0.325214 0.039 Uiso 1 1 calc R U . . .
C30 C 0.63037(17) 0.63900(10) 0.28513(12) 0.0331(4) Uani 1 1 d . . . . .
H30 H 0.692238 0.629155 0.257971 0.040 Uiso 1 1 calc R U . . .
C31 C 0.53592(18) 0.58984(10) 0.28291(12) 0.0318(4) Uani 1 1 d . . . . .
H31 H 0.531569 0.547220 0.252987 0.038 Uiso 1 1 calc R U . . .
C32 C 0.44749(17) 0.60332(10) 0.32481(11) 0.0281(3) Uani 1 1 d . . . . .
C33 C 0.20879(17) 0.65876(10) 0.35891(11) 0.0297(4) Uani 1 1 d D . . . .
C34 C 0.19606(18) 0.59614(10) 0.31420(11) 0.0294(4) Uani 1 1 d . . . . .
C35 C 0.0773(2) 0.57809(13) 0.26314(13) 0.0423(5) Uani 1 1 d . . . . .
H35 H 0.066249 0.535538 0.232518 0.051 Uiso 1 1 calc R U . . .
C36 C -0.0252(2) 0.62258(16) 0.25711(14) 0.0518(6) Uani 1 1 d . . . . .
H36 H -0.106726 0.609671 0.222981 0.062 Uiso 1 1 calc R U . . .
C37 C -0.0105(2) 0.68546(14) 0.29999(14) 0.0458(5) Uani 1 1 d . . . . .
H37 H -0.081188 0.715953 0.294178 0.055 Uiso 1 1 calc R U . . .
C38 C 0.1073(2) 0.70379(11) 0.35137(13) 0.0368(4) Uani 1 1 d . . . . .
H38 H 0.118272 0.746833 0.381093 0.044 Uiso 1 1 calc R U . . .


_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 O1 1.4418(13) . ?
S1 O2 1.4367(13) . ?
S1 O3 1.4432(13) . ?
S1 C1 1.820(2) . ?
S2 O1 3.2908(14) . ?
S2 N1 1.7149(14) . ?
S2 C15 1.7572(17) . ?
S2 C21 1.7612(18) . ?
S3 O4 2.902(7) . ?
S3 O5 3.618(5) . ?
S3 C16 1.755(2) . ?
S3 C26 1.754(2) . ?
S4 O5 1.455(3) . ?
S4 C27 1.793(2) . ?
S4 C33 1.798(2) . ?
S5 O4 1.464(7) . ?
S5 C27 1.755(4) . ?
S5 C33 1.727(4) . ?
S6 C32 1.7686(19) . ?
S6 C34 1.769(2) . ?
F1 C1 1.335(2) . ?
F2 C1 1.342(2) . ?
F3 C1 1.337(2) . ?
N1 C2 1.300(2) . ?
C2 C3 1.476(2) . ?
C2 C9 1.493(2) . ?
C3 C4 1.397(2) . ?
C3 C8 1.401(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(2) . ?
C9 C14 1.400(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(2) . ?
C15 C20 1.392(3) . ?
C16 C17 1.396(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 C26 1.402(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(3) . ?
C27 C28 1.392(3) . ?
C27 C32 1.389(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(3) . ?
C33 C34 1.397(3) . ?
C33 C38 1.381(3) . ?
C34 C35 1.388(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(3) . ?
C38 H38 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
O1 S1 O3 114.82(8) . . ?
O1 S1 C1 103.78(9) . . ?
O2 S1 O1 115.00(8) . . ?
O2 S1 O3 115.13(9) . . ?
O2 S1 C1 102.54(9) . . ?
O3 S1 C1 103.13(9) . . ?
N1 S2 O1 81.28(6) . . ?
N1 S2 C15 98.72(8) . . ?
N1 S2 C21 103.28(7) . . ?
C15 S2 O1 92.98(7) . . ?
C15 S2 C21 102.50(8) . . ?
C21 S2 O1 162.85(6) . . ?
C16 S3 O4 148.50(16) . . ?
C16 S3 O5 176.58(7) . . ?
C26 S3 O4 101.58(15) . . ?
C26 S3 O5 75.57(8) . . ?
C26 S3 C16 102.64(9) . . ?
O5 S4 C27 107.86(18) . . ?
O5 S4 C33 106.23(19) . . ?
C27 S4 C33 96.86(10) . . ?
O4 S5 C27 103.1(4) . . ?
O4 S5 C33 100.7(4) . . ?
C33 S5 C27 101.0(2) . . ?
C34 S6 C32 100.76(8) . . ?
S1 O1 S2 115.53(7) . . ?
S5 O4 S3 129.6(4) . . ?
S4 O5 S3 82.0(2) . . ?
C2 N1 S2 116.75(12) . . ?
F1 C1 S1 111.85(14) . . ?
F1 C1 F2 107.16(16) . . ?
F1 C1 F3 107.79(16) . . ?
F2 C1 S1 111.41(13) . . ?
F3 C1 S1 111.75(13) . . ?
F3 C1 F2 106.59(17) . . ?
N1 C2 C3 115.89(14) . . ?
N1 C2 C9 124.89(14) . . ?
C3 C2 C9 119.22(13) . . ?
C4 C3 C2 120.69(14) . . ?
C4 C3 C8 119.64(15) . . ?
C8 C3 C2 119.63(14) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.86(16) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.93(17) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.44(16) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.03(17) . . ?
C8 C7 H7 120.0 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.09(17) . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C2 120.00(14) . . ?
C10 C9 C14 120.06(15) . . ?
C14 C9 C2 119.94(14) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.00(15) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.98(16) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.06(16) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.51(16) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 120.3 . . ?
C13 C14 C9 119.35(15) . . ?
C13 C14 H14 120.3 . . ?
C16 C15 S2 121.78(14) . . ?
C20 C15 S2 116.38(13) . . ?
C20 C15 C16 121.83(16) . . ?
C15 C16 S3 124.49(14) . . ?
C17 C16 S3 117.30(14) . . ?
C17 C16 C15 118.21(18) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.95(18) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.38(18) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 H20 120.6 . . ?
C19 C20 C15 118.89(18) . . ?
C19 C20 H20 120.6 . . ?
C22 C21 S2 116.34(14) . . ?
C22 C21 C26 121.48(18) . . ?
C26 C21 S2 122.05(15) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.48(19) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.5(2) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 S3 124.02(15) . . ?
C25 C26 S3 118.23(16) . . ?
C25 C26 C21 117.7(2) . . ?
C28 C27 S4 121.52(16) . . ?
C28 C27 S5 112.07(18) . . ?
C32 C27 S4 117.08(15) . . ?
C32 C27 S5 126.45(18) . . ?
C32 C27 C28 120.97(17) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.15(18) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.14(18) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.72(18) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.64(18) . . ?
C32 C31 H31 120.2 . . ?
C27 C32 S6 121.77(14) . . ?
C27 C32 C31 119.27(17) . . ?
C31 C32 S6 118.95(15) . . ?
C34 C33 S4 116.89(16) . . ?
C34 C33 S5 127.03(19) . . ?
C38 C33 S4 121.17(16) . . ?
C38 C33 S5 110.96(19) . . ?
C38 C33 C34 121.55(18) . . ?
C33 C34 S6 121.57(14) . . ?
C35 C34 S6 119.67(16) . . ?
C35 C34 C33 118.75(19) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(2) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.1(2) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(2) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 C37 119.2(2) . . ?
C33 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?

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
S2 N1 C2 C3 -176.69(11) . . . . ?
S2 N1 C2 C9 3.4(2) . . . . ?
S2 C15 C16 S3 -1.7(2) . . . . ?
S2 C15 C16 C17 177.60(14) . . . . ?
S2 C15 C20 C19 -177.26(17) . . . . ?
S2 C21 C22 C23 174.38(14) . . . . ?
S2 C21 C26 S3 5.6(2) . . . . ?
S2 C21 C26 C25 -173.94(14) . . . . ?
S3 C16 C17 C18 179.41(16) . . . . ?
S4 C27 C28 C29 170.52(16) . . . . ?
S4 C27 C32 S6 9.6(2) . . . . ?
S4 C27 C32 C31 -169.72(15) . . . . ?
S4 C33 C34 S6 -9.7(2) . . . . ?
S4 C33 C34 C35 170.76(16) . . . . ?
S4 C33 C38 C37 -170.76(17) . . . . ?
S5 C27 C28 C29 -174.07(19) . . . . ?
S5 C27 C32 S6 -6.7(3) . . . . ?
S5 C27 C32 C31 174.0(2) . . . . ?
S5 C33 C34 S6 6.0(3) . . . . ?
S5 C33 C34 C35 -173.6(2) . . . . ?
S5 C33 C38 C37 174.55(19) . . . . ?
S6 C34 C35 C36 -179.02(17) . . . . ?
O1 S1 C1 F1 -176.88(13) . . . . ?
O1 S1 C1 F2 -56.97(15) . . . . ?
O1 S1 C1 F3 62.16(16) . . . . ?
O1 S2 N1 C2 -89.32(13) . . . . ?
O1 S2 C15 C16 -149.73(15) . . . . ?
O1 S2 C15 C20 29.65(15) . . . . ?
O1 S2 C21 C22 -9.8(3) . . . . ?
O1 S2 C21 C26 166.13(14) . . . . ?
O2 S1 O1 S2 47.95(10) . . . . ?
O2 S1 C1 F1 -56.87(15) . . . . ?
O2 S1 C1 F2 63.05(15) . . . . ?
O2 S1 C1 F3 -177.82(14) . . . . ?
O3 S1 O1 S2 -89.10(9) . . . . ?
O3 S1 C1 F1 63.04(15) . . . . ?
O3 S1 C1 F2 -177.04(13) . . . . ?
O3 S1 C1 F3 -57.91(16) . . . . ?
O4 S3 C16 C15 106.2(3) . . . . ?
O4 S3 C16 C17 -73.1(4) . . . . ?
O4 S3 C26 C21 -128.7(2) . . . . ?
O4 S3 C26 C25 50.8(2) . . . . ?
O4 S5 C27 C28 -112.7(3) . . . . ?
O4 S5 C27 C32 75.5(4) . . . . ?
O4 S5 C33 C34 -77.1(4) . . . . ?
O4 S5 C33 C38 110.7(4) . . . . ?
O5 S3 C26 C21 -146.01(16) . . . . ?
O5 S3 C26 C25 33.53(15) . . . . ?
O5 S4 C27 C28 21.4(3) . . . . ?
O5 S4 C27 C32 -166.1(2) . . . . ?
O5 S4 C33 C34 167.45(19) . . . . ?
O5 S4 C33 C38 -19.6(2) . . . . ?
N1 S2 C15 C16 -68.11(16) . . . . ?
N1 S2 C15 C20 111.27(16) . . . . ?
N1 S2 C21 C22 -113.45(13) . . . . ?
N1 S2 C21 C26 62.44(15) . . . . ?
N1 C2 C3 C4 -158.84(15) . . . . ?
N1 C2 C3 C8 19.0(2) . . . . ?
N1 C2 C9 C10 -116.49(18) . . . . ?
N1 C2 C9 C14 62.9(2) . . . . ?
C1 S1 O1 S2 159.11(7) . . . . ?
C2 C3 C4 C5 176.07(15) . . . . ?
C2 C3 C8 C7 -176.41(16) . . . . ?
C2 C9 C10 C11 178.37(15) . . . . ?
C2 C9 C14 C13 179.69(15) . . . . ?
C3 C2 C9 C10 63.6(2) . . . . ?
C3 C2 C9 C14 -116.99(17) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C3 C8 C7 1.4(3) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
C6 C7 C8 C3 -0.2(3) . . . . ?
C8 C3 C4 C5 -1.8(2) . . . . ?
C9 C2 C3 C4 21.1(2) . . . . ?
C9 C2 C3 C8 -161.08(15) . . . . ?
C9 C10 C11 C12 2.0(3) . . . . ?
C10 C9 C14 C13 -0.9(2) . . . . ?
C10 C11 C12 C13 -1.0(3) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C12 C13 C14 C9 1.9(3) . . . . ?
C14 C9 C10 C11 -1.1(2) . . . . ?
C15 S2 N1 C2 178.98(13) . . . . ?
C15 S2 C21 C22 144.31(13) . . . . ?
C15 S2 C21 C26 -39.80(15) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 S3 C26 C21 31.00(17) . . . . ?
C16 S3 C26 C25 -149.46(15) . . . . ?
C16 C15 C20 C19 2.1(3) . . . . ?
C16 C17 C18 C19 1.3(3) . . . . ?
C17 C18 C19 C20 -0.9(4) . . . . ?
C18 C19 C20 C15 -0.8(3) . . . . ?
C20 C15 C16 S3 178.92(15) . . . . ?
C20 C15 C16 C17 -1.7(3) . . . . ?
C21 S2 N1 C2 73.84(14) . . . . ?
C21 S2 C15 C16 37.69(17) . . . . ?
C21 S2 C15 C20 -142.93(15) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C21 C26 S3 -178.72(13) . . . . ?
C22 C21 C26 C25 1.7(3) . . . . ?
C22 C23 C24 C25 1.3(3) . . . . ?
C23 C24 C25 C26 -1.1(3) . . . . ?
C24 C25 C26 S3 -179.98(16) . . . . ?
C24 C25 C26 C21 -0.4(3) . . . . ?
C26 S3 C16 C15 -33.18(18) . . . . ?
C26 S3 C16 C17 147.47(15) . . . . ?
C26 C21 C22 C23 -1.5(3) . . . . ?
C27 S4 O5 S3 -109.73(11) . . . . ?
C27 S4 C33 C34 56.55(18) . . . . ?
C27 S4 C33 C38 -130.55(17) . . . . ?
C27 S5 O4 S3 93.1(5) . . . . ?
C27 S5 C33 C34 28.7(3) . . . . ?
C27 S5 C33 C38 -143.55(17) . . . . ?
C27 C28 C29 C30 -1.3(3) . . . . ?
C28 C27 C32 S6 -177.85(14) . . . . ?
C28 C27 C32 C31 2.9(3) . . . . ?
C28 C29 C30 C31 3.1(3) . . . . ?
C29 C30 C31 C32 -2.0(3) . . . . ?
C30 C31 C32 S6 179.68(14) . . . . ?
C30 C31 C32 C27 -1.0(3) . . . . ?
C32 S6 C34 C33 -39.52(16) . . . . ?
C32 S6 C34 C35 140.05(16) . . . . ?
C32 C27 C28 C29 -1.7(3) . . . . ?
C33 S4 O5 S3 147.30(10) . . . . ?
C33 S4 C27 C28 130.90(17) . . . . ?
C33 S4 C27 C32 -56.56(19) . . . . ?
C33 S5 O4 S3 -162.8(4) . . . . ?
C33 S5 C27 C28 143.50(17) . . . . ?
C33 S5 C27 C32 -28.3(3) . . . . ?
C33 C34 C35 C36 0.6(3) . . . . ?
C34 S6 C32 C27 39.75(16) . . . . ?
C34 S6 C32 C31 -140.96(15) . . . . ?
C34 C33 C38 C37 1.8(3) . . . . ?
C34 C35 C36 C37 1.3(3) . . . . ?
C35 C36 C37 C38 -1.6(3) . . . . ?
C36 C37 C38 C33 0.0(3) . . . . ?
C38 C33 C34 S6 177.45(14) . . . . ?
C38 C33 C34 C35 -2.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/Et2O'
