# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1915409'
loop_
_audit_author_name
_audit_author_address
'Keiichi Noguchi'
;Tokyo University of Agriculture and Technology
Japan
;
_audit_update_record             
;
2019-05-11 deposited with the CCDC.	2019-07-01 downloaded from the CCDC.
;
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H25 F3 N2 O7 S2'
_chemical_formula_sum            'C25 H25 F3 N2 O7 S2'
_chemical_formula_weight         586.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.2055(3)
_cell_length_b                   8.4329(2)
_cell_length_c                   20.7092(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.7190(10)
_cell_angle_gamma                90
_cell_volume                     2652.48(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    40045
_cell_measurement_theta_min      3.53
_cell_measurement_theta_max      68.26

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.439
_shelx_estimated_absorpt_T_min   0.322
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_T_max  0.885

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            46990
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.275
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             4753
_reflns_number_gt                4260
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RAPID AUTO (Rigaku, 2004)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0776P)²+1.2786P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4753
_refine_ls_number_parameters     388
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1310
_refine_ls_wR_factor_gt          0.1279
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.30390(4) 0.24849(7) 0.42995(2) 0.04508(18) Uani 1 1 d . . . . .
S2 S 0.02184(3) 0.22348(6) 0.15608(2) 0.03651(16) Uani 1 1 d . . . . .
F1 F 0.45867(15) 0.1492(2) 0.46878(12) 0.1072(8) Uani 1 1 d . . . . .
F2 F 0.42059(15) 0.3714(2) 0.50831(10) 0.0966(7) Uani 1 1 d . . . . .
F3 F 0.45934(12) 0.3608(3) 0.41067(10) 0.0889(6) Uani 1 1 d . . . . .
O1 O 0.34075(14) 0.8228(3) 0.07317(11) 0.0738(6) Uani 1 1 d . . . . .
O2 O 0.30183(14) 0.9344(2) 0.16078(11) 0.0702(5) Uani 1 1 d . . . . .
O3 O 0.31725(10) 0.13391(18) 0.37170(7) 0.0438(4) Uani 1 1 d . . . . .
O4 O 0.26799(16) 0.1587(3) 0.47927(9) 0.0774(6) Uani 1 1 d . . . . .
O5 O 0.26756(12) 0.3938(2) 0.40883(8) 0.0563(4) Uani 1 1 d . . . . .
O6 O -0.06571(9) 0.20253(19) 0.17745(8) 0.0454(4) Uani 1 1 d . . . . .
O7 O 0.04414(10) 0.36442(18) 0.12250(7) 0.0447(4) Uani 1 1 d . . . . .
N1 N 0.08665(11) 0.2164(2) 0.22251(8) 0.0355(4) Uani 1 1 d . . . . .
N2 N 0.30886(13) 0.8183(3) 0.12609(10) 0.0505(5) Uani 1 1 d . . . . .
C1 C 0.18379(13) 0.2208(3) 0.21527(9) 0.0348(4) Uani 1 1 d . . . . .
H1 H 0.2005 0.1363 0.1843 0.042 Uiso 1 1 calc R U . . .
C2 C 0.21651(13) 0.1746(2) 0.28345(9) 0.0359(4) Uani 1 1 d . . . . .
C3 C 0.14194(14) 0.1092(3) 0.32055(10) 0.0421(5) Uani 1 1 d . . . . .
H3A H 0.1242 0.1848 0.3541 0.050 Uiso 1 1 calc R U . . .
H3B H 0.1584 0.0070 0.3413 0.050 Uiso 1 1 calc R U . . .
C4 C 0.06869(14) 0.0870(3) 0.26881(10) 0.0414(5) Uani 1 1 d . . . . .
H4A H 0.0723 -0.0184 0.2480 0.050 Uiso 1 1 calc R U . . .
H4B H 0.0100 0.0995 0.2869 0.050 Uiso 1 1 calc R U . . .
C5 C 0.21609(12) 0.3788(2) 0.19220(9) 0.0341(4) Uani 1 1 d . . . . .
C6 C 0.19512(13) 0.5181(3) 0.22373(9) 0.0385(5) Uani 1 1 d . . . . .
H6 H 0.1599 0.5139 0.2604 0.046 Uiso 1 1 calc R U . . .
C7 C 0.22482(14) 0.6622(3) 0.20253(10) 0.0407(5) Uani 1 1 d . . . . .
H7 H 0.2103 0.7576 0.2240 0.049 Uiso 1 1 calc R U . . .
C8 C 0.27661(13) 0.6651(3) 0.14890(10) 0.0392(5) Uani 1 1 d . . . . .
C9 C 0.29853(14) 0.5293(3) 0.11690(10) 0.0422(5) Uani 1 1 d . . . . .
H9 H 0.3339 0.5342 0.0804 0.051 Uiso 1 1 calc R U . . .
C10 C 0.26815(14) 0.3851(3) 0.13876(9) 0.0392(5) Uani 1 1 d . . . . .
H10 H 0.2829 0.2900 0.1172 0.047 Uiso 1 1 calc R U . . .
C11 C 0.29891(13) 0.1889(3) 0.30624(9) 0.0377(4) Uani 1 1 d . . . . .
C12 C 0.37483(14) 0.2418(3) 0.27476(11) 0.0428(5) Uani 1 1 d . . . . .
C13 C 0.43807(16) 0.2814(3) 0.24835(13) 0.0550(6) Uani 1 1 d D U . . .
C14A C 0.5115(3) 0.3348(6) 0.2085(2) 0.0523(11) Uani 0.721 1 d D U P A 1
H14A H 0.5460 0.4183 0.2319 0.063 Uiso 0.721 1 calc R U P A 1
H14B H 0.4873 0.3804 0.1673 0.063 Uiso 0.721 1 calc R U P A 1
C15A C 0.5718(3) 0.1939(5) 0.1943(2) 0.0639(10) Uani 0.721 1 d D U P A 1
H15A H 0.5953 0.1487 0.2358 0.077 Uiso 0.721 1 calc R U P A 1
H15B H 0.5366 0.1105 0.1715 0.077 Uiso 0.721 1 calc R U P A 1
C16A C 0.6472(3) 0.2399(5) 0.15401(19) 0.0527(9) Uani 0.721 1 d D U P A 1
H16A H 0.6741 0.3371 0.1731 0.063 Uiso 0.721 1 calc R U P A 1
H16B H 0.6920 0.1549 0.1581 0.063 Uiso 0.721 1 calc R U P A 1
C17A C 0.6286(3) 0.2701(6) 0.08353(19) 0.0638(11) Uani 0.721 1 d D U P A 1
H17A H 0.6833 0.2988 0.0633 0.096 Uiso 0.721 1 calc R U P A 1
H17B H 0.6040 0.1741 0.0630 0.096 Uiso 0.721 1 calc R U P A 1
H17C H 0.5861 0.3571 0.0780 0.096 Uiso 0.721 1 calc R U P A 1
C14B C 0.5333(6) 0.289(2) 0.2245(5) 0.081(5) Uani 0.279 1 d D U P A 2
H14C H 0.5545 0.4005 0.2245 0.097 Uiso 0.279 1 calc R U P A 2
H14D H 0.5738 0.2259 0.2530 0.097 Uiso 0.279 1 calc R U P A 2
C15B C 0.5293(4) 0.2226(12) 0.1565(3) 0.056(3) Uani 0.279 1 d D U P A 2
H15C H 0.5235 0.1061 0.1604 0.067 Uiso 0.279 1 calc R U P A 2
H15D H 0.4739 0.2613 0.1349 0.067 Uiso 0.279 1 calc R U P A 2
C16B C 0.6000(6) 0.2528(14) 0.1120(5) 0.065(3) Uani 0.279 1 d D U P A 2
H16C H 0.5884 0.3559 0.0905 0.078 Uiso 0.279 1 calc R U P A 2
H16D H 0.5972 0.1700 0.0781 0.078 Uiso 0.279 1 calc R U P A 2
C17B C 0.6925(6) 0.2560(17) 0.1420(7) 0.080(4) Uani 0.279 1 d D U P A 2
H17D H 0.7343 0.2768 0.1084 0.120 Uiso 0.279 1 calc R U P A 2
H17E H 0.6972 0.3398 0.1748 0.120 Uiso 0.279 1 calc R U P A 2
H17F H 0.7061 0.1533 0.1624 0.120 Uiso 0.279 1 calc R U P A 2
C18 C 0.4189(2) 0.2828(4) 0.45622(15) 0.0668(8) Uani 1 1 d . . . . .
C19 C 0.04906(13) 0.0589(3) 0.10874(9) 0.0375(5) Uani 1 1 d . . . . .
C20 C 0.10587(14) 0.0768(3) 0.05837(10) 0.0430(5) Uani 1 1 d . . . . .
H20 H 0.1286 0.1784 0.0484 0.052 Uiso 1 1 calc R U . . .
C21 C 0.12878(14) -0.0550(3) 0.02313(10) 0.0479(5) Uani 1 1 d . . . . .
H21 H 0.1671 -0.0426 -0.0114 0.057 Uiso 1 1 calc R U . . .
C22 C 0.09716(14) -0.2052(3) 0.03704(10) 0.0425(5) Uani 1 1 d . . . . .
C23 C 0.04050(15) -0.2206(3) 0.08738(11) 0.0445(5) Uani 1 1 d . . . . .
H23 H 0.0183 -0.3224 0.0977 0.053 Uiso 1 1 calc R U . . .
C24 C 0.01592(15) -0.0905(3) 0.12268(10) 0.0431(5) Uani 1 1 d . . . . .
H24 H -0.0236 -0.1028 0.1565 0.052 Uiso 1 1 calc R U . . .
C25 C 0.12278(17) -0.3485(3) -0.00084(12) 0.0554(6) Uani 1 1 d . . . . .
H25A H 0.1628 -0.3166 -0.0343 0.066 Uiso 1 1 calc R U . . .
H25B H 0.1524 -0.4253 0.0283 0.066 Uiso 1 1 calc R U . . .
H25C H 0.0699 -0.3970 -0.0213 0.066 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 O4 1.4026(19) . ?
S1 O5 1.4057(18) . ?
S1 O3 1.5662(16) . ?
S1 C18 1.830(3) . ?
S2 O7 1.4260(16) . ?
S2 O6 1.4335(15) . ?
S2 N1 1.6549(17) . ?
S2 C19 1.760(2) . ?
F1 C18 1.300(3) . ?
F2 C18 1.311(3) . ?
F3 C18 1.325(4) . ?
O1 N2 1.220(3) . ?
O2 N2 1.222(3) . ?
O3 C11 1.447(2) . ?
N1 C4 1.486(3) . ?
N1 C1 1.492(2) . ?
N2 C8 1.468(3) . ?
C1 C5 1.506(3) . ?
C1 C2 1.525(3) . ?
C1 H1 1.0000 . ?
C2 C11 1.323(3) . ?
C2 C3 1.504(3) . ?
C3 C4 1.520(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.388(3) . ?
C5 C10 1.392(3) . ?
C6 C7 1.376(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(3) . ?
C9 C10 1.385(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.424(3) . ?
C12 C13 1.177(3) . ?
C13 C14A 1.489(5) . ?
C13 C14B 1.553(8) . ?
C14A C15A 1.537(5) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.501(5) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.495(5) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C14B C15B 1.516(9) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.472(8) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.511(9) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C19 C24 1.392(3) . ?
C19 C20 1.394(3) . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(3) . ?
C22 C25 1.502(3) . ?
C23 C24 1.380(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
O4 S1 O5 122.44(14) . . ?
O4 S1 O3 107.27(11) . . ?
O5 S1 O3 111.20(9) . . ?
O4 S1 C18 105.57(15) . . ?
O5 S1 C18 108.09(13) . . ?
O3 S1 C18 99.78(12) . . ?
O7 S2 O6 119.94(10) . . ?
O7 S2 N1 106.82(9) . . ?
O6 S2 N1 105.31(9) . . ?
O7 S2 C19 108.54(10) . . ?
O6 S2 C19 108.73(10) . . ?
N1 S2 C19 106.75(9) . . ?
C11 O3 S1 119.85(13) . . ?
C4 N1 C1 107.21(15) . . ?
C4 N1 S2 116.25(13) . . ?
C1 N1 S2 117.96(13) . . ?
O1 N2 O2 123.6(2) . . ?
O1 N2 C8 118.0(2) . . ?
O2 N2 C8 118.4(2) . . ?
N1 C1 C5 113.14(16) . . ?
N1 C1 C2 100.47(15) . . ?
C5 C1 C2 115.01(17) . . ?
N1 C1 H1 109.3 . . ?
C5 C1 H1 109.3 . . ?
C2 C1 H1 109.3 . . ?
C11 C2 C3 125.13(18) . . ?
C11 C2 C1 124.65(18) . . ?
C3 C2 C1 110.22(17) . . ?
C2 C3 C4 103.30(16) . . ?
C2 C3 H3A 111.1 . . ?
C4 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
C4 C3 H3B 111.1 . . ?
H3A C3 H3B 109.1 . . ?
N1 C4 C3 102.33(16) . . ?
N1 C4 H4A 111.3 . . ?
C3 C4 H4A 111.3 . . ?
N1 C4 H4B 111.3 . . ?
C3 C4 H4B 111.3 . . ?
H4A C4 H4B 109.2 . . ?
C6 C5 C10 119.60(19) . . ?
C6 C5 C1 120.93(17) . . ?
C10 C5 C1 119.47(18) . . ?
C7 C6 C5 120.74(18) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 118.5(2) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C9 C8 C7 122.0(2) . . ?
C9 C8 N2 119.12(19) . . ?
C7 C8 N2 118.8(2) . . ?
C8 C9 C10 118.87(18) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C9 C10 C5 120.3(2) . . ?
C9 C10 H10 119.9 . . ?
C5 C10 H10 119.9 . . ?
C2 C11 C12 129.77(19) . . ?
C2 C11 O3 116.22(18) . . ?
C12 C11 O3 113.88(17) . . ?
C13 C12 C11 178.2(3) . . ?
C12 C13 C14A 173.6(3) . . ?
C12 C13 C14B 162.6(7) . . ?
C13 C14A C15A 109.9(3) . . ?
C13 C14A H14A 109.7 . . ?
C15A C14A H14A 109.7 . . ?
C13 C14A H14B 109.7 . . ?
C15A C14A H14B 109.7 . . ?
H14A C14A H14B 108.2 . . ?
C16A C15A C14A 112.6(3) . . ?
C16A C15A H15A 109.1 . . ?
C14A C15A H15A 109.1 . . ?
C16A C15A H15B 109.1 . . ?
C14A C15A H15B 109.1 . . ?
H15A C15A H15B 107.8 . . ?
C17A C16A C15A 118.2(4) . . ?
C17A C16A H16A 107.8 . . ?
C15A C16A H16A 107.8 . . ?
C17A C16A H16B 107.8 . . ?
C15A C16A H16B 107.8 . . ?
H16A C16A H16B 107.1 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C15B C14B C13 106.4(7) . . ?
C15B C14B H14C 110.5 . . ?
C13 C14B H14C 110.5 . . ?
C15B C14B H14D 110.5 . . ?
C13 C14B H14D 110.5 . . ?
H14C C14B H14D 108.6 . . ?
C16B C15B C14B 121.2(7) . . ?
C16B C15B H15C 107.0 . . ?
C14B C15B H15C 107.0 . . ?
C16B C15B H15D 107.0 . . ?
C14B C15B H15D 107.0 . . ?
H15C C15B H15D 106.8 . . ?
C15B C16B C17B 116.1(8) . . ?
C15B C16B H16C 108.3 . . ?
C17B C16B H16C 108.3 . . ?
C15B C16B H16D 108.3 . . ?
C17B C16B H16D 108.3 . . ?
H16C C16B H16D 107.4 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
F1 C18 F2 109.8(2) . . ?
F1 C18 F3 110.2(3) . . ?
F2 C18 F3 108.1(3) . . ?
F1 C18 S1 110.6(2) . . ?
F2 C18 S1 108.4(2) . . ?
F3 C18 S1 109.65(19) . . ?
C24 C19 C20 119.8(2) . . ?
C24 C19 S2 120.06(16) . . ?
C20 C19 S2 120.12(17) . . ?
C21 C20 C19 119.2(2) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 121.65(19) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 118.2(2) . . ?
C23 C22 C25 120.2(2) . . ?
C21 C22 C25 121.6(2) . . ?
C24 C23 C22 121.1(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C19 119.99(19) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
O4 S1 O3 C11 140.91(17) . . . . ?
O5 S1 O3 C11 4.59(19) . . . . ?
C18 S1 O3 C11 -109.28(18) . . . . ?
O7 S2 N1 C4 173.89(15) . . . . ?
O6 S2 N1 C4 45.33(17) . . . . ?
C19 S2 N1 C4 -70.14(16) . . . . ?
O7 S2 N1 C1 -56.66(17) . . . . ?
O6 S2 N1 C1 174.78(15) . . . . ?
C19 S2 N1 C1 59.31(17) . . . . ?
C4 N1 C1 C5 -157.35(16) . . . . ?
S2 N1 C1 C5 69.1(2) . . . . ?
C4 N1 C1 C2 -34.2(2) . . . . ?
S2 N1 C1 C2 -167.74(14) . . . . ?
N1 C1 C2 C11 -167.0(2) . . . . ?
C5 C1 C2 C11 -45.2(3) . . . . ?
N1 C1 C2 C3 13.6(2) . . . . ?
C5 C1 C2 C3 135.37(18) . . . . ?
C11 C2 C3 C4 -168.5(2) . . . . ?
C1 C2 C3 C4 11.0(2) . . . . ?
C1 N1 C4 C3 42.2(2) . . . . ?
S2 N1 C4 C3 176.65(14) . . . . ?
C2 C3 C4 N1 -31.2(2) . . . . ?
N1 C1 C5 C6 52.6(2) . . . . ?
C2 C1 C5 C6 -62.1(2) . . . . ?
N1 C1 C5 C10 -127.79(19) . . . . ?
C2 C1 C5 C10 117.5(2) . . . . ?
C10 C5 C6 C7 0.4(3) . . . . ?
C1 C5 C6 C7 179.95(18) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C6 C7 C8 N2 -179.78(18) . . . . ?
O1 N2 C8 C9 12.7(3) . . . . ?
O2 N2 C8 C9 -167.8(2) . . . . ?
O1 N2 C8 C7 -167.5(2) . . . . ?
O2 N2 C8 C7 12.0(3) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
N2 C8 C9 C10 179.79(19) . . . . ?
C8 C9 C10 C5 0.2(3) . . . . ?
C6 C5 C10 C9 -0.3(3) . . . . ?
C1 C5 C10 C9 -179.94(18) . . . . ?
C3 C2 C11 C12 176.8(2) . . . . ?
C1 C2 C11 C12 -2.6(4) . . . . ?
C3 C2 C11 O3 1.1(3) . . . . ?
C1 C2 C11 O3 -178.24(18) . . . . ?
S1 O3 C11 C2 -86.7(2) . . . . ?
S1 O3 C11 C12 96.9(2) . . . . ?
C14B C13 C14A C15A 37.7(14) . . . . ?
C13 C14A C15A C16A 179.8(4) . . . . ?
C14A C15A C16A C17A -74.8(5) . . . . ?
C12 C13 C14B C15B 102.0(16) . . . . ?
C14A C13 C14B C15B -66.9(13) . . . . ?
C13 C14B C15B C16B 162.1(9) . . . . ?
C14B C15B C16B C17B 37.0(15) . . . . ?
O4 S1 C18 F1 55.2(3) . . . . ?
O5 S1 C18 F1 -172.2(2) . . . . ?
O3 S1 C18 F1 -55.9(3) . . . . ?
O4 S1 C18 F2 -65.2(2) . . . . ?
O5 S1 C18 F2 67.4(2) . . . . ?
O3 S1 C18 F2 -176.4(2) . . . . ?
O4 S1 C18 F3 176.9(2) . . . . ?
O5 S1 C18 F3 -50.5(2) . . . . ?
O3 S1 C18 F3 65.8(2) . . . . ?
O7 S2 C19 C24 -165.07(16) . . . . ?
O6 S2 C19 C24 -33.04(19) . . . . ?
N1 S2 C19 C24 80.12(18) . . . . ?
O7 S2 C19 C20 16.79(19) . . . . ?
O6 S2 C19 C20 148.82(16) . . . . ?
N1 S2 C19 C20 -98.02(17) . . . . ?
C24 C19 C20 C21 -0.3(3) . . . . ?
S2 C19 C20 C21 177.84(16) . . . . ?
C19 C20 C21 C22 -0.6(3) . . . . ?
C20 C21 C22 C23 0.7(3) . . . . ?
C20 C21 C22 C25 -179.4(2) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C25 C22 C23 C24 -179.8(2) . . . . ?
C22 C23 C24 C19 -1.0(3) . . . . ?
C20 C19 C24 C23 1.1(3) . . . . ?
S2 C19 C24 C23 -177.07(17) . . . . ?

_refine_diff_density_max         0.567
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.059

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1915410'
loop_
_audit_author_name
_audit_author_address
'Keiichi Noguchi'
;Tokyo University of Agriculture and Technology
Japan
;
_audit_update_record             
;
2019-05-11 deposited with the CCDC.	2019-07-01 downloaded from the CCDC.
;
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H21 N O3 S'
_chemical_formula_sum            'C26 H21 N O3 S'
_chemical_formula_weight         427.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.6443(3)
_cell_length_b                   8.94928(16)
_cell_length_c                   16.7454(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.9799(7)
_cell_angle_gamma                90
_cell_volume                     2120.00(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    29223
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      68.25

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.586
_shelx_estimated_absorpt_T_min   0.570
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_T_max  0.954

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            35579
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.124
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3873
_reflns_number_gt                3314
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RAPID AUTO (Rigaku, 2004)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+0.6240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3873
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.14585(3) 0.59269(5) 0.40991(2) 0.03603(13) Uani 1 1 d . . . . .
O1 O 0.50547(8) 0.75812(14) 0.40580(7) 0.0419(3) Uani 1 1 d . . . . .
O2 O 0.12437(8) 0.63875(15) 0.32530(7) 0.0428(3) Uani 1 1 d . . . . .
O3 O 0.09968(8) 0.46524(14) 0.43299(8) 0.0479(3) Uani 1 1 d . . . . .
N1 N 0.25993(9) 0.55500(15) 0.43664(8) 0.0341(3) Uani 1 1 d . . . . .
C1 C 0.30229(11) 0.5147(2) 0.52516(10) 0.0386(4) Uani 1 1 d . . . . .
H1A H 0.3387 0.4206 0.5294 0.046 Uiso 1 1 calc R U . . .
H1B H 0.2524 0.5024 0.5549 0.046 Uiso 1 1 calc R U . . .
C2 C 0.36736(12) 0.6458(2) 0.56091(10) 0.0417(4) Uani 1 1 d . . . . .
H2A H 0.3324 0.7267 0.5805 0.050 Uiso 1 1 calc R U . . .
H2B H 0.4209 0.6133 0.6069 0.050 Uiso 1 1 calc R U . . .
C3 C 0.40004(11) 0.69364(19) 0.48732(10) 0.0368(4) Uani 1 1 d . . . . .
C4 C 0.32280(10) 0.66495(18) 0.41015(10) 0.0334(4) Uani 1 1 d . . . . .
H4 H 0.2868 0.7597 0.3931 0.040 Uiso 1 1 calc R U . . .
C5 C 0.36490(11) 0.61461(18) 0.34146(10) 0.0335(4) Uani 1 1 d . . . . .
C6 C 0.45360(11) 0.66959(18) 0.34162(10) 0.0348(4) Uani 1 1 d . . . . .
C7 C 0.49419(12) 0.6421(2) 0.27714(11) 0.0407(4) Uani 1 1 d . . . . .
H7 H 0.5545 0.6823 0.2780 0.049 Uiso 1 1 calc R U . . .
C8 C 0.44590(12) 0.5553(2) 0.21140(11) 0.0425(4) Uani 1 1 d . . . . .
H8 H 0.4729 0.5359 0.1666 0.051 Uiso 1 1 calc R U . . .
C9 C 0.35809(12) 0.4965(2) 0.21084(11) 0.0431(4) Uani 1 1 d . . . . .
H9 H 0.3255 0.4356 0.1661 0.052 Uiso 1 1 calc R U . . .
C10 C 0.31807(11) 0.5264(2) 0.27509(10) 0.0386(4) Uani 1 1 d . . . . .
H10 H 0.2577 0.4862 0.2740 0.046 Uiso 1 1 calc R U . . .
C11 C 0.48451(11) 0.74048(19) 0.48219(10) 0.0377(4) Uani 1 1 d . . . . .
C12 C 0.56287(12) 0.7811(2) 0.54918(11) 0.0422(4) Uani 1 1 d . . . . .
C13 C 0.63056(11) 0.8214(2) 0.60141(11) 0.0392(4) Uani 1 1 d . . . . .
C14 C 0.71242(11) 0.87583(19) 0.66184(10) 0.0360(4) Uani 1 1 d . . . . .
C15 C 0.70527(12) 0.9979(2) 0.71141(10) 0.0391(4) Uani 1 1 d . . . . .
H15 H 0.6454 1.0423 0.7076 0.047 Uiso 1 1 calc R U . . .
C16 C 0.78494(12) 1.0548(2) 0.76610(11) 0.0434(4) Uani 1 1 d . . . . .
H16 H 0.7796 1.1383 0.7996 0.052 Uiso 1 1 calc R U . . .
C17 C 0.87261(12) 0.9906(2) 0.77230(11) 0.0430(4) Uani 1 1 d . . . . .
H17 H 0.9274 1.0305 0.8096 0.052 Uiso 1 1 calc R U . . .
C18 C 0.88007(12) 0.8680(2) 0.72396(11) 0.0408(4) Uani 1 1 d . . . . .
H18 H 0.9401 0.8234 0.7287 0.049 Uiso 1 1 calc R U . . .
C19 C 0.80093(11) 0.81023(19) 0.66891(10) 0.0380(4) Uani 1 1 d . . . . .
H19 H 0.8066 0.7261 0.6359 0.046 Uiso 1 1 calc R U . . .
C20 C 0.12821(11) 0.74501(19) 0.47087(10) 0.0352(4) Uani 1 1 d . . . . .
C21 C 0.09739(12) 0.7199(2) 0.54133(11) 0.0438(4) Uani 1 1 d . . . . .
H21 H 0.0818 0.6218 0.5550 0.053 Uiso 1 1 calc R U . . .
C22 C 0.08975(13) 0.8394(2) 0.59123(11) 0.0506(5) Uani 1 1 d . . . . .
H22 H 0.0687 0.8224 0.6396 0.061 Uiso 1 1 calc R U . . .
C23 C 0.11200(12) 0.9833(2) 0.57275(11) 0.0477(5) Uani 1 1 d . . . . .
C24 C 0.14087(12) 1.0062(2) 0.50071(12) 0.0467(4) Uani 1 1 d . . . . .
H24 H 0.1555 1.1045 0.4866 0.056 Uiso 1 1 calc R U . . .
C25 C 0.14867(12) 0.8890(2) 0.44960(11) 0.0413(4) Uani 1 1 d . . . . .
H25 H 0.1678 0.9063 0.4004 0.050 Uiso 1 1 calc R U . . .
C26 C 0.10389(15) 1.1134(3) 0.62710(13) 0.0634(6) Uani 1 1 d . . . . .
H26A H 0.0653 1.1917 0.5937 0.076 Uiso 1 1 calc R U . . .
H26B H 0.1670 1.1528 0.6529 0.076 Uiso 1 1 calc R U . . .
H26C H 0.0740 1.0804 0.6701 0.076 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 O3 1.4292(12) . ?
S1 O2 1.4303(12) . ?
S1 N1 1.6489(13) . ?
S1 C20 1.7616(17) . ?
O1 C6 1.3920(19) . ?
O1 C11 1.399(2) . ?
N1 C4 1.491(2) . ?
N1 C1 1.495(2) . ?
C1 C2 1.532(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.495(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C11 1.330(2) . ?
C3 C4 1.503(2) . ?
C4 C5 1.508(2) . ?
C4 H4 1.0000 . ?
C5 C6 1.388(2) . ?
C5 C10 1.391(2) . ?
C6 C7 1.383(2) . ?
C7 C8 1.383(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.429(2) . ?
C12 C13 1.196(2) . ?
C13 C14 1.439(2) . ?
C14 C15 1.393(2) . ?
C14 C19 1.400(2) . ?
C15 C16 1.381(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.386(2) . ?
C20 C25 1.390(2) . ?
C21 C22 1.380(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(3) . ?
C23 C26 1.501(3) . ?
C24 C25 1.377(3) . ?
C24 H24 0.9500 . ?
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
O3 S1 O2 119.98(8) . . ?
O3 S1 N1 106.28(7) . . ?
O2 S1 N1 106.01(7) . . ?
O3 S1 C20 108.08(8) . . ?
O2 S1 C20 108.87(8) . . ?
N1 S1 C20 106.92(7) . . ?
C6 O1 C11 115.89(12) . . ?
C4 N1 C1 108.91(12) . . ?
C4 N1 S1 116.38(10) . . ?
C1 N1 S1 116.74(10) . . ?
N1 C1 C2 105.04(13) . . ?
N1 C1 H1A 110.7 . . ?
C2 C1 H1A 110.7 . . ?
N1 C1 H1B 110.7 . . ?
C2 C1 H1B 110.7 . . ?
H1A C1 H1B 108.8 . . ?
C3 C2 C1 101.32(14) . . ?
C3 C2 H2A 111.5 . . ?
C1 C2 H2A 111.5 . . ?
C3 C2 H2B 111.5 . . ?
C1 C2 H2B 111.5 . . ?
H2A C2 H2B 109.3 . . ?
C11 C3 C2 130.15(15) . . ?
C11 C3 C4 120.28(15) . . ?
C2 C3 C4 109.24(13) . . ?
N1 C4 C3 104.02(13) . . ?
N1 C4 C5 115.82(13) . . ?
C3 C4 C5 109.97(13) . . ?
N1 C4 H4 108.9 . . ?
C3 C4 H4 108.9 . . ?
C5 C4 H4 108.9 . . ?
C6 C5 C10 118.06(15) . . ?
C6 C5 C4 117.36(14) . . ?
C10 C5 C4 124.39(14) . . ?
C7 C6 C5 121.76(15) . . ?
C7 C6 O1 116.44(14) . . ?
C5 C6 O1 121.79(15) . . ?
C6 C7 C8 119.14(16) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C9 120.04(16) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.13(16) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C5 120.84(15) . . ?
C9 C10 H10 119.6 . . ?
C5 C10 H10 119.6 . . ?
C3 C11 O1 121.47(14) . . ?
C3 C11 C12 126.95(16) . . ?
O1 C11 C12 111.56(14) . . ?
C13 C12 C11 175.4(2) . . ?
C12 C13 C14 177.3(2) . . ?
C15 C14 C19 119.30(15) . . ?
C15 C14 C13 120.49(15) . . ?
C19 C14 C13 120.15(16) . . ?
C16 C15 C14 120.24(16) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.30(17) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.77(16) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 120.50(16) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 119.88(16) . . ?
C18 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
C21 C20 C25 120.52(16) . . ?
C21 C20 S1 119.76(14) . . ?
C25 C20 S1 119.68(13) . . ?
C22 C21 C20 119.00(18) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 121.73(17) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 118.17(17) . . ?
C22 C23 C26 121.75(18) . . ?
C24 C23 C26 120.1(2) . . ?
C25 C24 C23 121.28(18) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C20 119.26(16) . . ?
C24 C25 H25 120.4 . . ?
C20 C25 H25 120.4 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 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
O3 S1 N1 C4 173.33(11) . . . . ?
O2 S1 N1 C4 44.63(13) . . . . ?
C20 S1 N1 C4 -71.41(12) . . . . ?
O3 S1 N1 C1 -55.75(13) . . . . ?
O2 S1 N1 C1 175.54(12) . . . . ?
C20 S1 N1 C1 59.50(13) . . . . ?
C4 N1 C1 C2 22.75(17) . . . . ?
S1 N1 C1 C2 -111.55(13) . . . . ?
N1 C1 C2 C3 -32.61(16) . . . . ?
C1 C2 C3 C11 -141.25(19) . . . . ?
C1 C2 C3 C4 32.00(18) . . . . ?
C1 N1 C4 C3 -3.04(16) . . . . ?
S1 N1 C4 C3 131.45(12) . . . . ?
C1 N1 C4 C5 117.75(15) . . . . ?
S1 N1 C4 C5 -107.76(13) . . . . ?
C11 C3 C4 N1 155.30(16) . . . . ?
C2 C3 C4 N1 -18.72(17) . . . . ?
C11 C3 C4 C5 30.7(2) . . . . ?
C2 C3 C4 C5 -143.35(14) . . . . ?
N1 C4 C5 C6 -148.59(14) . . . . ?
C3 C4 C5 C6 -31.1(2) . . . . ?
N1 C4 C5 C10 36.5(2) . . . . ?
C3 C4 C5 C10 153.97(16) . . . . ?
C10 C5 C6 C7 1.8(2) . . . . ?
C4 C5 C6 C7 -173.51(15) . . . . ?
C10 C5 C6 O1 -179.70(15) . . . . ?
C4 C5 C6 O1 5.0(2) . . . . ?
C11 O1 C6 C7 -156.64(15) . . . . ?
C11 O1 C6 C5 24.8(2) . . . . ?
C5 C6 C7 C8 -1.2(3) . . . . ?
O1 C6 C7 C8 -179.77(15) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C7 C8 C9 C10 1.0(3) . . . . ?
C8 C9 C10 C5 -0.4(3) . . . . ?
C6 C5 C10 C9 -1.0(3) . . . . ?
C4 C5 C10 C9 173.95(16) . . . . ?
C2 C3 C11 O1 169.77(17) . . . . ?
C4 C3 C11 O1 -2.8(3) . . . . ?
C2 C3 C11 C12 -11.5(3) . . . . ?
C4 C3 C11 C12 175.92(16) . . . . ?
C6 O1 C11 C3 -26.2(2) . . . . ?
C6 O1 C11 C12 154.90(14) . . . . ?
C19 C14 C15 C16 0.9(3) . . . . ?
C13 C14 C15 C16 -176.45(16) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C17 C18 C19 C14 0.0(3) . . . . ?
C15 C14 C19 C18 -0.8(2) . . . . ?
C13 C14 C19 C18 176.55(16) . . . . ?
O3 S1 C20 C21 15.66(15) . . . . ?
O2 S1 C20 C21 147.49(13) . . . . ?
N1 S1 C20 C21 -98.39(14) . . . . ?
O3 S1 C20 C25 -166.73(13) . . . . ?
O2 S1 C20 C25 -34.89(15) . . . . ?
N1 S1 C20 C25 79.22(14) . . . . ?
C25 C20 C21 C22 -1.7(2) . . . . ?
S1 C20 C21 C22 175.88(13) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C21 C22 C23 C26 -179.87(17) . . . . ?
C22 C23 C24 C25 -1.0(3) . . . . ?
C26 C23 C24 C25 -179.82(16) . . . . ?
C23 C24 C25 C20 -0.6(3) . . . . ?
C21 C20 C25 C24 2.0(2) . . . . ?
S1 C20 C25 C24 -175.57(13) . . . . ?

_refine_diff_density_max         0.318
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.043

_shelxl_version_number           2014-3

