# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_DAB_Et
_database_code_depnum_ccdc_archive 'CCDC 2105051'
loop_
_audit_author_name
_audit_author_address
'Daichi Kitagawa'
;Osaka City University
Japan
;
_audit_update_record             
;
2021-08-24 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H22 F2 N2 S2'
_chemical_formula_sum            'C28 H22 F2 N2 S2'
_chemical_formula_weight         488.60

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   7.83940(10)
_cell_length_b                   12.4027(5)
_cell_length_c                   12.7386(6)
_cell_angle_alpha                74.717(4)
_cell_angle_beta                 83.855(2)
_cell_angle_gamma                89.388(2)
_cell_volume                     1187.71(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8384
_cell_measurement_theta_min      2.0280
_cell_measurement_theta_max      30.4600

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.260
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.32
_diffrn_reflns_number            12614
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.679
_diffrn_reflns_theta_max         30.131
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             6039
_reflns_number_gt                5520
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;
_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)+(0.0451P)²+0.5522P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6039
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
F1 F -0.18364(11) 0.98999(7) 0.88700(7) 0.03084(19) Uani 1 1 d . . . . .
F2 F -0.08320(11) 0.81954(7) 1.04625(7) 0.02985(19) Uani 1 1 d . . . . .
C1 C 0.42286(17) 0.73980(13) 0.50269(13) 0.0298(3) Uani 1 1 d . . . . .
H1 H 0.4096 0.7113 0.4391 0.045 Uiso 1 1 calc R U . . .
H2 H 0.5262 0.7087 0.5355 0.045 Uiso 1 1 calc R U . . .
H3 H 0.4333 0.8215 0.4794 0.045 Uiso 1 1 calc R U . . .
C2 C 0.26622(15) 0.70524(11) 0.58693(11) 0.0226(2) Uani 1 1 d . . . . .
H4 H 0.2478 0.6235 0.6025 0.027 Uiso 1 1 calc R U . . .
H5 H 0.2899 0.7219 0.6559 0.027 Uiso 1 1 calc R U . . .
C3 C 0.10449(15) 0.76294(10) 0.55079(10) 0.0195(2) Uani 1 1 d . . . . .
C4 C -0.03347(15) 0.79696(10) 0.60985(10) 0.0182(2) Uani 1 1 d . . . . .
C5 C -0.11723(15) 0.86621(10) 0.44379(10) 0.0194(2) Uani 1 1 d . . . . .
C6 C -0.21920(15) 0.93041(10) 0.35867(10) 0.0189(2) Uani 1 1 d . . . . .
C7 C -0.33772(16) 1.00660(11) 0.38585(11) 0.0237(3) Uani 1 1 d . . . . .
H6 H -0.3516 1.0153 0.4582 0.028 Uiso 1 1 calc R U . . .
C8 C -0.43514(17) 1.06958(12) 0.30741(12) 0.0278(3) Uani 1 1 d . . . . .
H7 H -0.5170 1.1201 0.3265 0.033 Uiso 1 1 calc R U . . .
C9 C -0.41291(18) 1.05873(12) 0.20101(12) 0.0281(3) Uani 1 1 d . . . . .
H8 H -0.4790 1.1023 0.1474 0.034 Uiso 1 1 calc R U . . .
C10 C -0.29436(18) 0.98435(13) 0.17300(12) 0.0284(3) Uani 1 1 d . . . . .
H9 H -0.2788 0.9775 0.1001 0.034 Uiso 1 1 calc R U . . .
C11 C -0.19825(17) 0.91985(11) 0.25165(11) 0.0238(3) Uani 1 1 d . . . . .
H10 H -0.1181 0.8684 0.2324 0.029 Uiso 1 1 calc R U . . .
C12 C -0.05592(15) 0.79065(10) 0.72857(10) 0.0183(2) Uani 1 1 d . . . . .
C13 C -0.11766(15) 0.88799(10) 0.75552(10) 0.0209(2) Uani 1 1 d . . . . .
H11 H -0.1523 0.9490 0.6999 0.025 Uiso 1 1 calc R U . . .
C14 C -0.12818(16) 0.89529(11) 0.86164(11) 0.0216(2) Uani 1 1 d . . . . .
C15 C -0.07789(16) 0.80743(11) 0.94351(10) 0.0214(2) Uani 1 1 d . . . . .
C16 C -0.02376(16) 0.70925(11) 0.92088(10) 0.0211(2) Uani 1 1 d . . . . .
H12 H 0.0078 0.6486 0.9780 0.025 Uiso 1 1 calc R U . . .
C17 C -0.01518(15) 0.69870(10) 0.81335(10) 0.0185(2) Uani 1 1 d . . . . .
C18 C -0.2191(2) 0.52322(15) 0.58620(15) 0.0381(4) Uani 1 1 d . . . . .
H13 H -0.1452 0.5803 0.5336 0.057 Uiso 1 1 calc R U . . .
H14 H -0.3359 0.5287 0.5648 0.057 Uiso 1 1 calc R U . . .
H15 H -0.1746 0.4489 0.5870 0.057 Uiso 1 1 calc R U . . .
C19 C -0.22128(16) 0.54150(11) 0.70008(12) 0.0246(3) Uani 1 1 d . . . . .
H16 H -0.2592 0.6185 0.6973 0.029 Uiso 1 1 calc R U . . .
H17 H -0.3066 0.4893 0.7508 0.029 Uiso 1 1 calc R U . . .
C20 C -0.04996(15) 0.52467(10) 0.74522(10) 0.0201(2) Uani 1 1 d . . . . .
C21 C 0.03637(15) 0.58831(10) 0.79635(10) 0.0187(2) Uani 1 1 d . . . . .
C22 C 0.21684(15) 0.44675(10) 0.81676(10) 0.0198(2) Uani 1 1 d . . . . .
C23 C 0.36621(15) 0.37848(10) 0.85054(11) 0.0209(2) Uani 1 1 d . . . . .
C24 C 0.44126(17) 0.38877(11) 0.94185(12) 0.0262(3) Uani 1 1 d . . . . .
H18 H 0.3949 0.4390 0.9819 0.031 Uiso 1 1 calc R U . . .
C25 C 0.58373(18) 0.32609(13) 0.97491(13) 0.0317(3) Uani 1 1 d . . . . .
H19 H 0.6352 0.3341 1.0367 0.038 Uiso 1 1 calc R U . . .
C26 C 0.65052(18) 0.25148(13) 0.91697(14) 0.0329(3) Uani 1 1 d . . . . .
H20 H 0.7475 0.2084 0.9394 0.039 Uiso 1 1 calc R U . . .
C27 C 0.57592(18) 0.23999(12) 0.82688(13) 0.0311(3) Uani 1 1 d . . . . .
H21 H 0.6214 0.1887 0.7879 0.037 Uiso 1 1 calc R U . . .
C28 C 0.43406(17) 0.30349(11) 0.79287(12) 0.0256(3) Uani 1 1 d . . . . .
H22 H 0.3837 0.2957 0.7306 0.031 Uiso 1 1 calc R U . . .
S1 S 0.07483(4) 0.80431(3) 0.41306(3) 0.02151(8) Uani 1 1 d . . . . .
N1 N -0.15672(13) 0.85576(9) 0.54850(9) 0.0198(2) Uani 1 1 d . . . . .
S2 S 0.06416(4) 0.40419(3) 0.74596(3) 0.02260(8) Uani 1 1 d . . . . .
N2 N 0.18474(13) 0.54280(9) 0.83868(9) 0.0196(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
F1 C14 1.3535(14) . ?
F2 C15 1.3523(14) . ?
C1 C2 1.5264(18) . ?
C2 C3 1.5045(16) . ?
C3 C4 1.3774(16) . ?
C3 S1 1.7337(13) . ?
C4 N1 1.3865(15) . ?
C4 C12 1.4849(17) . ?
C5 N1 1.3088(16) . ?
C5 C6 1.4716(16) . ?
C5 S1 1.7370(12) . ?
C6 C11 1.3960(17) . ?
C6 C7 1.4003(17) . ?
C7 C8 1.3897(18) . ?
C8 C9 1.389(2) . ?
C9 C10 1.388(2) . ?
C10 C11 1.3920(19) . ?
C12 C13 1.4073(16) . ?
C12 C17 1.4092(16) . ?
C13 C14 1.3722(18) . ?
C14 C15 1.3822(18) . ?
C15 C16 1.3761(17) . ?
C16 C17 1.4044(17) . ?
C17 C21 1.4867(16) . ?
C18 C19 1.524(2) . ?
C19 C20 1.5080(17) . ?
C20 C21 1.3719(18) . ?
C20 S2 1.7319(12) . ?
C21 N2 1.3864(15) . ?
C22 N2 1.3094(16) . ?
C22 C23 1.4724(16) . ?
C22 S2 1.7379(13) . ?
C23 C24 1.3935(19) . ?
C23 C28 1.3977(18) . ?
C24 C25 1.3924(18) . ?
C25 C26 1.394(2) . ?
C26 C27 1.382(2) . ?
C27 C28 1.3961(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
C3 C2 C1 113.66(11) . . ?
C4 C3 C2 130.82(11) . . ?
C4 C3 S1 108.76(9) . . ?
C2 C3 S1 120.34(9) . . ?
C3 C4 N1 115.50(11) . . ?
C3 C4 C12 127.98(11) . . ?
N1 C4 C12 116.06(10) . . ?
N1 C5 C6 123.56(11) . . ?
N1 C5 S1 113.79(9) . . ?
C6 C5 S1 122.55(9) . . ?
C11 C6 C7 119.25(11) . . ?
C11 C6 C5 122.18(11) . . ?
C7 C6 C5 118.54(11) . . ?
C8 C7 C6 120.23(12) . . ?
C9 C8 C7 120.06(12) . . ?
C10 C9 C8 120.11(12) . . ?
C9 C10 C11 120.07(13) . . ?
C10 C11 C6 120.26(12) . . ?
C13 C12 C17 118.77(11) . . ?
C13 C12 C4 115.43(11) . . ?
C17 C12 C4 125.76(11) . . ?
C14 C13 C12 120.40(11) . . ?
F1 C14 C13 120.33(11) . . ?
F1 C14 C15 119.08(11) . . ?
C13 C14 C15 120.57(11) . . ?
F2 C15 C16 120.61(11) . . ?
F2 C15 C14 118.85(11) . . ?
C16 C15 C14 120.55(12) . . ?
C15 C16 C17 120.01(11) . . ?
C16 C17 C12 119.49(11) . . ?
C16 C17 C21 116.83(11) . . ?
C12 C17 C21 123.67(11) . . ?
C20 C19 C18 113.83(11) . . ?
C21 C20 C19 130.65(11) . . ?
C21 C20 S2 108.72(9) . . ?
C19 C20 S2 120.48(10) . . ?
C20 C21 N2 116.01(11) . . ?
C20 C21 C17 126.82(11) . . ?
N2 C21 C17 117.15(10) . . ?
N2 C22 C23 123.71(11) . . ?
N2 C22 S2 114.04(9) . . ?
C23 C22 S2 122.24(9) . . ?
C24 C23 C28 119.37(12) . . ?
C24 C23 C22 119.34(12) . . ?
C28 C23 C22 121.29(12) . . ?
C25 C24 C23 120.53(13) . . ?
C24 C25 C26 119.72(14) . . ?
C27 C26 C25 120.13(13) . . ?
C26 C27 C28 120.31(13) . . ?
C27 C28 C23 119.93(13) . . ?
C3 S1 C5 90.34(6) . . ?
C5 N1 C4 111.59(10) . . ?
C20 S2 C22 90.19(6) . . ?
C22 N2 C21 110.99(10) . . ?

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
C1 C2 C3 C4 -146.39(14) . . . . ?
C1 C2 C3 S1 29.98(16) . . . . ?
C2 C3 C4 N1 175.40(12) . . . . ?
S1 C3 C4 N1 -1.29(14) . . . . ?
C2 C3 C4 C12 3.6(2) . . . . ?
S1 C3 C4 C12 -173.13(10) . . . . ?
N1 C5 C6 C11 -165.07(12) . . . . ?
S1 C5 C6 C11 19.01(17) . . . . ?
N1 C5 C6 C7 16.64(19) . . . . ?
S1 C5 C6 C7 -159.28(10) . . . . ?
C11 C6 C7 C8 1.0(2) . . . . ?
C5 C6 C7 C8 179.35(12) . . . . ?
C6 C7 C8 C9 -1.2(2) . . . . ?
C7 C8 C9 C10 0.5(2) . . . . ?
C8 C9 C10 C11 0.4(2) . . . . ?
C9 C10 C11 C6 -0.7(2) . . . . ?
C7 C6 C11 C10 -0.1(2) . . . . ?
C5 C6 C11 C10 -178.34(13) . . . . ?
C3 C4 C12 C13 134.19(13) . . . . ?
N1 C4 C12 C13 -37.61(15) . . . . ?
C3 C4 C12 C17 -43.36(19) . . . . ?
N1 C4 C12 C17 144.84(12) . . . . ?
C17 C12 C13 C14 3.81(18) . . . . ?
C4 C12 C13 C14 -173.92(11) . . . . ?
C12 C13 C14 F1 178.39(11) . . . . ?
C12 C13 C14 C15 0.20(19) . . . . ?
F1 C14 C15 F2 -1.01(18) . . . . ?
C13 C14 C15 F2 177.20(11) . . . . ?
F1 C14 C15 C16 178.83(12) . . . . ?
C13 C14 C15 C16 -3.0(2) . . . . ?
F2 C15 C16 C17 -178.56(11) . . . . ?
C14 C15 C16 C17 1.60(19) . . . . ?
C15 C16 C17 C12 2.45(18) . . . . ?
C15 C16 C17 C21 -177.12(11) . . . . ?
C13 C12 C17 C16 -5.09(17) . . . . ?
C4 C12 C17 C16 172.38(11) . . . . ?
C13 C12 C17 C21 174.46(11) . . . . ?
C4 C12 C17 C21 -8.07(18) . . . . ?
C18 C19 C20 C21 133.96(15) . . . . ?
C18 C19 C20 S2 -50.95(16) . . . . ?
C19 C20 C21 N2 173.36(13) . . . . ?
S2 C20 C21 N2 -2.17(14) . . . . ?
C19 C20 C21 C17 -4.9(2) . . . . ?
S2 C20 C21 C17 179.57(10) . . . . ?
C16 C17 C21 C20 127.15(14) . . . . ?
C12 C17 C21 C20 -52.41(18) . . . . ?
C16 C17 C21 N2 -51.09(15) . . . . ?
C12 C17 C21 N2 129.35(12) . . . . ?
N2 C22 C23 C24 25.62(19) . . . . ?
S2 C22 C23 C24 -152.97(11) . . . . ?
N2 C22 C23 C28 -154.44(13) . . . . ?
S2 C22 C23 C28 26.96(17) . . . . ?
C28 C23 C24 C25 0.7(2) . . . . ?
C22 C23 C24 C25 -179.32(13) . . . . ?
C23 C24 C25 C26 -0.8(2) . . . . ?
C24 C25 C26 C27 0.2(2) . . . . ?
C25 C26 C27 C28 0.4(2) . . . . ?
C26 C27 C28 C23 -0.5(2) . . . . ?
C24 C23 C28 C27 -0.1(2) . . . . ?
C22 C23 C28 C27 179.94(12) . . . . ?
C4 C3 S1 C5 1.04(10) . . . . ?
C2 C3 S1 C5 -176.06(11) . . . . ?
N1 C5 S1 C3 -0.62(10) . . . . ?
C6 C5 S1 C3 175.66(11) . . . . ?
C6 C5 N1 C4 -176.24(11) . . . . ?
S1 C5 N1 C4 0.00(14) . . . . ?
C3 C4 N1 C5 0.86(15) . . . . ?
C12 C4 N1 C5 173.70(11) . . . . ?
C21 C20 S2 C22 1.00(10) . . . . ?
C19 C20 S2 C22 -175.07(11) . . . . ?
N2 C22 S2 C20 0.36(10) . . . . ?
C23 C22 S2 C20 179.08(11) . . . . ?
C23 C22 N2 C21 179.69(11) . . . . ?
S2 C22 N2 C21 -1.61(14) . . . . ?
C20 C21 N2 C22 2.49(16) . . . . ?
C17 C21 N2 C22 -179.07(11) . . . . ?

_refine_diff_density_max         0.369
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.051


_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_DAB_iPr
_database_code_depnum_ccdc_archive 'CCDC 2105052'
loop_
_audit_author_name
_audit_author_address
'Daichi Kitagawa'
;Osaka City University
Japan
;
_audit_update_record             
;
2021-08-24 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H26 F2 N2 S2'
_chemical_formula_sum            'C30 H26 F2 N2 S2'
_chemical_formula_weight         516.65

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   9.0824(5)
_cell_length_b                   19.6538(9)
_cell_length_c                   15.2420(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.908(2)
_cell_angle_gamma                90
_cell_volume                     2680.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.1500
_cell_measurement_reflns_used    5763
_cell_measurement_theta_min      2.0725
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4700
_exptl_crystal_size_mid          0.2200
_exptl_crystal_size_min          0.1400
_exptl_absorpt_coefficient_mu    0.234
_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7978
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.1500
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 14.6306
_diffrn_reflns_number            26264
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.072
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6090
_reflns_number_gt                5445
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    
;
????
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;
_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)+(0.0448P)²+1.1811P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6090
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.1095
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_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
F1 F 0.12048(13) 0.05242(5) 0.53393(8) 0.0415(3) Uani 1 1 d . . . . .
F2 F 0.03100(15) 0.04898(5) 0.35525(8) 0.0461(3) Uani 1 1 d . . . . .
S1 S 0.05118(5) 0.40950(2) 0.61301(3) 0.03016(12) Uani 1 1 d . . . . .
S2 S 0.03098(5) 0.40026(2) 0.24809(3) 0.02803(12) Uani 1 1 d . . . . .
C1 C -0.17887(19) 0.34691(9) 0.49186(13) 0.0311(4) Uani 1 1 d . . . . .
H13 H -0.1947 0.3068 0.4510 0.037 Uiso 1 1 calc R U . . .
C2 C -0.2869(2) 0.34071(12) 0.55853(17) 0.0514(6) Uani 1 1 d . . . . .
H14 H -0.2605 0.3007 0.5963 0.077 Uiso 1 1 calc R U . . .
H15 H -0.3893 0.3359 0.5261 0.077 Uiso 1 1 calc R U . . .
H16 H -0.2798 0.3816 0.5958 0.077 Uiso 1 1 calc R U . . .
C3 C -0.2126(2) 0.41102(9) 0.43586(14) 0.0372(4) Uani 1 1 d . . . . .
H17 H -0.2041 0.4509 0.4750 0.056 Uiso 1 1 calc R U . . .
H18 H -0.3142 0.4084 0.4018 0.056 Uiso 1 1 calc R U . . .
H19 H -0.1410 0.4150 0.3948 0.056 Uiso 1 1 calc R U . . .
C4 C -0.01918(19) 0.34562(8) 0.53953(12) 0.0270(3) Uani 1 1 d . . . . .
C5 C 0.08897(19) 0.29760(8) 0.53882(11) 0.0257(3) Uani 1 1 d . . . . .
C6 C 0.22074(19) 0.36666(8) 0.63747(12) 0.0281(4) Uani 1 1 d . . . . .
C7 C 0.3511(2) 0.39523(9) 0.69671(12) 0.0302(4) Uani 1 1 d . . . . .
C8 C 0.4803(2) 0.35617(11) 0.71686(15) 0.0426(5) Uani 1 1 d . . . . .
H1 H 0.4804 0.3106 0.6960 0.051 Uiso 1 1 calc R U . . .
C9 C 0.6087(2) 0.38297(13) 0.76703(16) 0.0504(6) Uani 1 1 d . . . . .
H2 H 0.6960 0.3557 0.7808 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6100(2) 0.44948(12) 0.79713(15) 0.0468(5) Uani 1 1 d . . . . .
H3 H 0.6994 0.4686 0.8292 0.056 Uiso 1 1 calc R U . . .
C11 C 0.4814(2) 0.48786(11) 0.78053(14) 0.0440(5) Uani 1 1 d . . . . .
H4 H 0.4812 0.5329 0.8031 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3521(2) 0.46097(9) 0.73090(13) 0.0374(4) Uani 1 1 d . . . . .
H5 H 0.2635 0.4876 0.7202 0.045 Uiso 1 1 calc R U . . .
C13 C 0.07509(18) 0.23323(8) 0.48634(12) 0.0264(3) Uani 1 1 d . . . . .
C14 C 0.10429(19) 0.17227(8) 0.53358(12) 0.0285(4) Uani 1 1 d . . . . .
H6 H 0.1334 0.1730 0.5965 0.034 Uiso 1 1 calc R U . . .
C15 C 0.09075(19) 0.11121(8) 0.48857(13) 0.0304(4) Uani 1 1 d . . . . .
C16 C 0.0466(2) 0.10945(8) 0.39766(13) 0.0325(4) Uani 1 1 d . . . . .
C17 C 0.0201(2) 0.16852(9) 0.34977(13) 0.0307(4) Uani 1 1 d . . . . .
H7 H -0.0090 0.1667 0.2869 0.037 Uiso 1 1 calc R U . . .
C18 C 0.03591(19) 0.23142(8) 0.39332(12) 0.0269(4) Uani 1 1 d . . . . .
C19 C 0.26847(19) 0.35170(9) 0.37722(12) 0.0302(4) Uani 1 1 d . . . . .
H20 H 0.2847 0.3189 0.4281 0.036 Uiso 1 1 calc R U . . .
C20 C 0.3010(2) 0.42311(10) 0.41534(15) 0.0421(5) Uani 1 1 d . . . . .
H21 H 0.2895 0.4562 0.3666 0.063 Uiso 1 1 calc R U . . .
H22 H 0.4035 0.4249 0.4484 0.063 Uiso 1 1 calc R U . . .
H23 H 0.2308 0.4340 0.4555 0.063 Uiso 1 1 calc R U . . .
C21 C 0.3753(2) 0.33223(12) 0.31394(16) 0.0474(5) Uani 1 1 d . . . . .
H24 H 0.3514 0.2863 0.2907 0.071 Uiso 1 1 calc R U . . .
H25 H 0.4784 0.3332 0.3462 0.071 Uiso 1 1 calc R U . . .
H26 H 0.3646 0.3647 0.2644 0.071 Uiso 1 1 calc R U . . .
C22 C 0.10924(19) 0.34409(8) 0.33064(11) 0.0261(3) Uani 1 1 d . . . . .
C23 C 0.01019(18) 0.29265(8) 0.33555(11) 0.0259(3) Uani 1 1 d . . . . .
C24 C -0.12695(19) 0.34895(8) 0.22455(12) 0.0261(3) Uani 1 1 d . . . . .
C25 C -0.25308(19) 0.36427(8) 0.15325(12) 0.0273(4) Uani 1 1 d . . . . .
C26 C -0.3818(2) 0.32478(9) 0.14590(13) 0.0329(4) Uani 1 1 d . . . . .
H8 H -0.3888 0.2902 0.1886 0.039 Uiso 1 1 calc R U . . .
C27 C -0.4996(2) 0.33558(10) 0.07679(15) 0.0408(5) Uani 1 1 d . . . . .
H9 H -0.5862 0.3078 0.0714 0.049 Uiso 1 1 calc R U . . .
C28 C -0.4919(2) 0.38673(11) 0.01548(14) 0.0434(5) Uani 1 1 d . . . . .
H10 H -0.5729 0.3940 -0.0320 0.052 Uiso 1 1 calc R U . . .
C29 C -0.3662(2) 0.42723(10) 0.02355(14) 0.0400(5) Uani 1 1 d . . . . .
H11 H -0.3619 0.4631 -0.0177 0.048 Uiso 1 1 calc R U . . .
C30 C -0.2460(2) 0.41581(9) 0.09155(13) 0.0335(4) Uani 1 1 d . . . . .
H12 H -0.1589 0.4432 0.0960 0.040 Uiso 1 1 calc R U . . .
N1 N 0.22340(16) 0.30933(7) 0.59499(10) 0.0286(3) Uani 1 1 d . . . . .
N2 N -0.12203(16) 0.29523(7) 0.27539(10) 0.0270(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
F1 C15 1.3497(18) . ?
F2 C16 1.3486(19) . ?
S1 C4 1.7299(17) . ?
S1 C6 1.7384(17) . ?
S2 C22 1.7318(17) . ?
S2 C24 1.7395(17) . ?
C1 C4 1.507(2) . ?
C1 C3 1.523(2) . ?
C1 C2 1.534(3) . ?
C4 C5 1.364(2) . ?
C5 N1 1.385(2) . ?
C5 C13 1.491(2) . ?
C6 N1 1.302(2) . ?
C6 C7 1.471(2) . ?
C7 C8 1.391(3) . ?
C7 C12 1.393(2) . ?
C8 C9 1.384(3) . ?
C9 C10 1.385(3) . ?
C10 C11 1.377(3) . ?
C11 C12 1.387(3) . ?
C13 C14 1.400(2) . ?
C13 C18 1.402(2) . ?
C14 C15 1.377(2) . ?
C15 C16 1.375(3) . ?
C16 C17 1.370(2) . ?
C17 C18 1.399(2) . ?
C18 C23 1.486(2) . ?
C19 C22 1.505(2) . ?
C19 C20 1.528(2) . ?
C19 C21 1.530(3) . ?
C22 C23 1.364(2) . ?
C23 N2 1.381(2) . ?
C24 N2 1.306(2) . ?
C24 C25 1.468(2) . ?
C25 C30 1.391(2) . ?
C25 C26 1.392(2) . ?
C26 C27 1.383(3) . ?
C27 C28 1.382(3) . ?
C28 C29 1.380(3) . ?
C29 C30 1.388(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
C4 S1 C6 90.13(8) . . ?
C22 S2 C24 90.06(8) . . ?
C4 C1 C3 111.59(14) . . ?
C4 C1 C2 110.58(17) . . ?
C3 C1 C2 110.33(16) . . ?
C5 C4 C1 130.00(16) . . ?
C5 C4 S1 108.73(13) . . ?
C1 C4 S1 121.18(12) . . ?
C4 C5 N1 116.08(15) . . ?
C4 C5 C13 126.67(15) . . ?
N1 C5 C13 117.21(14) . . ?
N1 C6 C7 123.62(16) . . ?
N1 C6 S1 113.84(13) . . ?
C7 C6 S1 122.45(13) . . ?
C8 C7 C12 118.60(17) . . ?
C8 C7 C6 118.94(16) . . ?
C12 C7 C6 122.42(16) . . ?
C9 C8 C7 120.68(19) . . ?
C8 C9 C10 120.1(2) . . ?
C11 C10 C9 119.84(19) . . ?
C10 C11 C12 120.22(19) . . ?
C11 C12 C7 120.49(19) . . ?
C14 C13 C18 119.44(15) . . ?
C14 C13 C5 117.35(15) . . ?
C18 C13 C5 123.21(14) . . ?
C15 C14 C13 119.79(17) . . ?
F1 C15 C16 119.50(15) . . ?
F1 C15 C14 119.86(16) . . ?
C16 C15 C14 120.63(15) . . ?
F2 C16 C17 119.80(17) . . ?
F2 C16 C15 119.58(15) . . ?
C17 C16 C15 120.62(16) . . ?
C16 C17 C18 120.12(17) . . ?
C17 C18 C13 119.33(15) . . ?
C17 C18 C23 116.22(16) . . ?
C13 C18 C23 124.45(15) . . ?
C22 C19 C20 112.19(15) . . ?
C22 C19 C21 109.88(16) . . ?
C20 C19 C21 111.56(16) . . ?
C23 C22 C19 129.58(15) . . ?
C23 C22 S2 108.68(12) . . ?
C19 C22 S2 121.36(12) . . ?
C22 C23 N2 116.28(15) . . ?
C22 C23 C18 126.52(15) . . ?
N2 C23 C18 116.96(14) . . ?
N2 C24 C25 123.21(15) . . ?
N2 C24 S2 113.80(12) . . ?
C25 C24 S2 122.99(12) . . ?
C30 C25 C26 119.17(16) . . ?
C30 C25 C24 121.93(15) . . ?
C26 C25 C24 118.87(15) . . ?
C27 C26 C25 120.33(18) . . ?
C28 C27 C26 120.26(18) . . ?
C29 C28 C27 119.78(18) . . ?
C28 C29 C30 120.36(18) . . ?
C29 C30 C25 120.06(17) . . ?
C6 N1 C5 111.21(14) . . ?
C24 N2 C23 111.15(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
C3 C1 C4 C5 -124.8(2) . . . . ?
C2 C1 C4 C5 111.9(2) . . . . ?
C3 C1 C4 S1 58.8(2) . . . . ?
C2 C1 C4 S1 -64.40(19) . . . . ?
C6 S1 C4 C5 -0.15(14) . . . . ?
C6 S1 C4 C1 176.89(15) . . . . ?
C1 C4 C5 N1 -175.81(17) . . . . ?
S1 C4 C5 N1 0.9(2) . . . . ?
C1 C4 C5 C13 2.0(3) . . . . ?
S1 C4 C5 C13 178.66(14) . . . . ?
C4 S1 C6 N1 -0.64(15) . . . . ?
C4 S1 C6 C7 175.85(16) . . . . ?
N1 C6 C7 C8 -7.4(3) . . . . ?
S1 C6 C7 C8 176.50(16) . . . . ?
N1 C6 C7 C12 170.26(19) . . . . ?
S1 C6 C7 C12 -5.9(3) . . . . ?
C12 C7 C8 C9 -2.4(3) . . . . ?
C6 C7 C8 C9 175.3(2) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C9 C10 C11 3.0(4) . . . . ?
C9 C10 C11 C12 -2.4(3) . . . . ?
C10 C11 C12 C7 -0.6(3) . . . . ?
C8 C7 C12 C11 3.0(3) . . . . ?
C6 C7 C12 C11 -174.67(19) . . . . ?
C4 C5 C13 C14 -122.90(19) . . . . ?
N1 C5 C13 C14 54.9(2) . . . . ?
C4 C5 C13 C18 57.6(3) . . . . ?
N1 C5 C13 C18 -124.61(18) . . . . ?
C18 C13 C14 C15 -1.6(3) . . . . ?
C5 C13 C14 C15 178.94(16) . . . . ?
C13 C14 C15 F1 179.26(15) . . . . ?
C13 C14 C15 C16 -1.0(3) . . . . ?
F1 C15 C16 F2 1.2(3) . . . . ?
C14 C15 C16 F2 -178.56(16) . . . . ?
F1 C15 C16 C17 -178.03(16) . . . . ?
C14 C15 C16 C17 2.2(3) . . . . ?
F2 C16 C17 C18 179.91(16) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C16 C17 C18 C13 -1.7(3) . . . . ?
C16 C17 C18 C23 177.85(16) . . . . ?
C14 C13 C18 C17 2.9(3) . . . . ?
C5 C13 C18 C17 -177.67(16) . . . . ?
C14 C13 C18 C23 -176.63(16) . . . . ?
C5 C13 C18 C23 2.8(3) . . . . ?
C20 C19 C22 C23 -135.1(2) . . . . ?
C21 C19 C22 C23 100.2(2) . . . . ?
C20 C19 C22 S2 52.9(2) . . . . ?
C21 C19 C22 S2 -71.86(19) . . . . ?
C24 S2 C22 C23 -1.49(14) . . . . ?
C24 S2 C22 C19 172.06(15) . . . . ?
C19 C22 C23 N2 -171.20(17) . . . . ?
S2 C22 C23 N2 1.7(2) . . . . ?
C19 C22 C23 C18 3.0(3) . . . . ?
S2 C22 C23 C18 175.83(14) . . . . ?
C17 C18 C23 C22 -121.9(2) . . . . ?
C13 C18 C23 C22 57.6(3) . . . . ?
C17 C18 C23 N2 52.3(2) . . . . ?
C13 C18 C23 N2 -128.23(18) . . . . ?
C22 S2 C24 N2 1.12(14) . . . . ?
C22 S2 C24 C25 -178.07(15) . . . . ?
N2 C24 C25 C30 -170.01(17) . . . . ?
S2 C24 C25 C30 9.1(2) . . . . ?
N2 C24 C25 C26 8.2(3) . . . . ?
S2 C24 C25 C26 -172.65(14) . . . . ?
C30 C25 C26 C27 1.6(3) . . . . ?
C24 C25 C26 C27 -176.67(18) . . . . ?
C25 C26 C27 C28 -1.4(3) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
C27 C28 C29 C30 1.6(3) . . . . ?
C28 C29 C30 C25 -1.4(3) . . . . ?
C26 C25 C30 C29 -0.2(3) . . . . ?
C24 C25 C30 C29 178.03(18) . . . . ?
C7 C6 N1 C5 -175.22(16) . . . . ?
S1 C6 N1 C5 1.22(19) . . . . ?
C4 C5 N1 C6 -1.4(2) . . . . ?
C13 C5 N1 C6 -179.39(15) . . . . ?
C25 C24 N2 C23 178.81(16) . . . . ?
S2 C24 N2 C23 -0.39(19) . . . . ?
C22 C23 N2 C24 -0.9(2) . . . . ?
C18 C23 N2 C24 -175.61(15) . . . . ?

_refine_diff_density_max         0.264
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.048


_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_chemical_absolute_configuration ?
