# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_202105132
_database_code_depnum_ccdc_archive 'CCDC 2144111'
loop_
_audit_author_name
_audit_author_address
'Jian Shen'
;Huaqiao University
China
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-08-25 downloaded from the CCDC.
;
_audit_creation_date             2021-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H18 N2 O S'
_chemical_formula_sum            'C25 H18 N2 O S'
_chemical_formula_weight         394.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O5N2S1
_chemical_oxdiff_usercomment     r
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'

_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                   9.3178(7)
_cell_length_b                   9.5087(6)
_cell_length_c                   12.5697(10)
_cell_angle_alpha                75.759(7)
_cell_angle_beta                 74.144(7)
_cell_angle_gamma                73.026(7)
_cell_volume                     1007.77(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2268
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7920
_cell_measurement_theta_min      4.9310
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7131
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.717
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -55.00   1.00    1.00    --  -33.50-153.00 -67.00   46
  2  ω   -105.00  38.00   1.00    1.00    --  -33.50   0.00 -60.00  143
  3  ω   -104.00 -11.00   1.00    1.00    --  -33.50 -37.00 -90.00   93
  4  ω     -1.00 109.00   1.00    1.00    --   36.47  19.00 150.00  110
  5  ω     -4.00  77.00   1.00    1.00    --   36.47 -99.00 -90.00   81
  6  ω     57.00 110.00   1.00    1.00    --   36.47 178.00 -30.00   53
  7  ω     18.00 105.00   1.00    1.00    --   36.47  57.00 150.00   87
  8  ω      6.00  63.00   1.00    1.00    --   36.47 -99.00  60.00   57
  9  ω     28.00  75.00   1.00    1.00    --   36.47 -99.00-180.00   47
 10  ω     57.00 109.00   1.00    1.00    --   36.47 178.00  60.00   52
 11  ω     64.00 106.00   1.00    1.00    --   36.47 178.00-120.00   42
 12  ω     61.00  87.00   1.00    1.00    --   36.47 178.00 -60.00   26
 13  ω     69.00 104.00   1.00    1.00    --   36.47  57.00 -90.00   35
 14  ω     85.00 111.00   1.00    2.50    --  108.00-111.00 -30.00   26
 15  ω    139.00 174.00   1.00    2.50    --  108.00 111.00  90.00   35
 16  ω     39.00  68.00   1.00    2.50    --  108.00-111.00 120.00   29
 17  ω     80.00 107.00   1.00    2.50    --  108.00 -94.00 150.00   27
 18  ω    131.00 176.00   1.00    2.50    --  108.00  77.00 120.00   45
 19  ω     64.00 115.00   1.00    2.50    --  108.00 -77.00-150.00   51
 20  ω    125.00 157.00   1.00    2.50    --  108.00  61.00-180.00   32
 21  ω     39.00 121.00   1.00    2.50    --  108.00 -45.00 -30.00   82
 22  ω     37.00 109.00   1.00    2.50    --  108.00 -30.00  60.00   72
 23  ω     82.00 141.00   1.00    2.50    --  108.00  30.00 -30.00   59
 24  ω     85.00 110.00   1.00    2.50    --  108.00-111.00 120.00   25
 25  ω     38.00 128.00   1.00    2.50    --  108.00 -45.00 150.00   90
 26  ω     55.00 128.00   1.00    2.50    --  108.00 -61.00  60.00   73
 27  ω     37.00 178.00   1.00    2.50    --  108.00   0.00 -90.00  141
 28  ω     52.00 107.00   1.00    2.50    --  108.00 -94.00  30.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0940618000
_diffrn_orient_matrix_UB_12      0.0912373000
_diffrn_orient_matrix_UB_13      -0.0885367000
_diffrn_orient_matrix_UB_21      -0.1306616000
_diffrn_orient_matrix_UB_22      0.0645639000
_diffrn_orient_matrix_UB_23      0.0933451000
_diffrn_orient_matrix_UB_31      0.0737780000
_diffrn_orient_matrix_UB_32      0.1310369000
_diffrn_orient_matrix_UB_33      -0.0151172000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2777
_reflns_number_total             3586
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.017
_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)+(0.0746P)²+0.0782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1389
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C3(H3), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16),
  C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.29161(7) 0.27181(6) 0.34660(5) 0.05608(19) Uani 1 1 d . . . . .
O1 O 0.1696(2) -0.17898(19) 0.48482(14) 0.0653(4) Uani 1 1 d . . . . .
N1 N 0.1155(3) 0.2069(3) 0.1661(2) 0.0939(8) Uani 1 1 d . . . . .
N2 N 0.2716(2) 0.03093(19) 0.50909(15) 0.0513(4) Uani 1 1 d . . . . .
H2 H 0.2525 -0.0561 0.5325 0.062 Uiso 1 1 calc R . . . .
C1 C 0.0310(3) -0.3029(3) 0.3778(2) 0.0607(6) Uani 1 1 d . . . . .
H1 H 0.0149 -0.3265 0.4558 0.073 Uiso 1 1 calc R . . . .
C2 C -0.0169(3) -0.3815(3) 0.3215(3) 0.0753(8) Uani 1 1 d . . . . .
H2A H -0.0664 -0.4566 0.3617 0.090 Uiso 1 1 calc R . . . .
C3 C 0.0079(4) -0.3496(4) 0.2063(3) 0.0893(10) Uani 1 1 d . . . . .
H3 H -0.0250 -0.4025 0.1682 0.107 Uiso 1 1 calc R . . . .
C4 C 0.0819(4) -0.2387(4) 0.1476(3) 0.0925(10) Uani 1 1 d . . . . .
H4 H 0.0992 -0.2169 0.0696 0.111 Uiso 1 1 calc R . . . .
C5 C 0.1308(3) -0.1592(3) 0.2037(2) 0.0744(8) Uani 1 1 d . . . . .
H5 H 0.1823 -0.0858 0.1631 0.089 Uiso 1 1 calc R . . . .
C6 C 0.1034(3) -0.1885(3) 0.3199(2) 0.0546(5) Uani 1 1 d . . . . .
C7 C 0.1529(2) -0.1113(3) 0.38893(19) 0.0529(5) Uani 1 1 d . . . . .
C8 C 0.1843(2) 0.0365(2) 0.34655(18) 0.0503(5) Uani 1 1 d . . . . .
C9 C 0.2479(2) 0.0993(2) 0.40786(18) 0.0488(5) Uani 1 1 d . . . . .
C10 C 0.4173(2) 0.2791(2) 0.42794(18) 0.0490(5) Uani 1 1 d . . . . .
C11 C 0.3909(3) 0.2055(2) 0.54643(18) 0.0504(5) Uani 1 1 d . . . . .
C12 C 0.3241(2) 0.0839(2) 0.58276(18) 0.0495(5) Uani 1 1 d . . . . .
C13 C 0.3076(3) 0.0088(3) 0.69339(19) 0.0599(6) Uani 1 1 d . . . . .
H13 H 0.2622 -0.0718 0.7154 0.072 Uiso 1 1 calc R . . . .
C14 C 0.3577(3) 0.0526(3) 0.7716(2) 0.0685(7) Uani 1 1 d . . . . .
C15 C 0.4211(3) 0.1764(3) 0.7359(2) 0.0693(7) Uani 1 1 d . . . . .
H15 H 0.4539 0.2092 0.7871 0.083 Uiso 1 1 calc R . . . .
C16 C 0.4362(3) 0.2509(3) 0.6270(2) 0.0609(6) Uani 1 1 d . . . . .
H16 H 0.4778 0.3340 0.6061 0.073 Uiso 1 1 calc R . . . .
C17 C 0.3398(5) -0.0295(4) 0.8921(2) 0.1091(13) Uani 1 1 d . . . . .
H17A H 0.4332 -0.0462 0.9167 0.164 Uiso 1 1 calc GR . . . .
H17B H 0.3181 -0.1239 0.8969 0.164 Uiso 1 1 calc GR . . . .
H17C H 0.2566 0.0293 0.9391 0.164 Uiso 1 1 calc GR . . . .
C18 C 0.1460(3) 0.1280(3) 0.2455(2) 0.0622(6) Uani 1 1 d . . . . .
C19 C 0.5317(3) 0.3486(2) 0.37969(19) 0.0538(5) Uani 1 1 d . . . . .
H19 H 0.5942 0.3477 0.4264 0.065 Uiso 1 1 calc R . . . .
C20 C 0.5715(3) 0.4254(2) 0.26350(19) 0.0554(5) Uani 1 1 d . . . . .
C21 C 0.7273(3) 0.4059(3) 0.2109(2) 0.0703(7) Uani 1 1 d . . . . .
H21 H 0.8017 0.3463 0.2502 0.084 Uiso 1 1 calc R . . . .
C22 C 0.7713(4) 0.4742(4) 0.1013(3) 0.0892(11) Uani 1 1 d . . . . .
H22 H 0.8751 0.4585 0.0666 0.107 Uiso 1 1 calc R . . . .
C23 C 0.6634(5) 0.5655(4) 0.0428(2) 0.0917(11) Uani 1 1 d . . . . .
H23 H 0.6938 0.6113 -0.0312 0.110 Uiso 1 1 calc R . . . .
C24 C 0.5094(4) 0.5888(3) 0.0945(2) 0.0800(8) Uani 1 1 d . . . . .
H24 H 0.4362 0.6520 0.0555 0.096 Uiso 1 1 calc R . . . .
C25 C 0.4634(3) 0.5188(3) 0.2041(2) 0.0630(6) Uani 1 1 d . . . . .
H25 H 0.3593 0.5344 0.2380 0.076 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 C9 1.746(2) . ?
S1 C10 1.777(2) . ?
O1 C7 1.246(3) . ?
N1 C18 1.141(3) . ?
N2 H2 0.8600 . ?
N2 C9 1.324(3) . ?
N2 C12 1.405(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(4) . ?
C1 C6 1.392(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.374(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(3) . ?
C6 C7 1.495(3) . ?
C7 C8 1.460(3) . ?
C8 C9 1.408(3) . ?
C8 C18 1.422(3) . ?
C10 C11 1.468(3) . ?
C10 C19 1.342(3) . ?
C11 C12 1.391(3) . ?
C11 C16 1.395(3) . ?
C12 C13 1.388(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(3) . ?
C14 C15 1.392(4) . ?
C14 C17 1.512(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.368(3) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.463(3) . ?
C20 C21 1.399(3) . ?
C20 C25 1.387(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(3) . ?
C25 H25 0.9300 . ?

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
C9 S1 C10 101.90(10) . . ?
C9 N2 H2 116.2 . . ?
C9 N2 C12 127.58(19) . . ?
C12 N2 H2 116.2 . . ?
C2 C1 H1 119.5 . . ?
C2 C1 C6 121.0(3) . . ?
C6 C1 H1 119.5 . . ?
C1 C2 H2A 119.8 . . ?
C1 C2 C3 120.3(3) . . ?
C3 C2 H2A 119.8 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C7 116.8(2) . . ?
C5 C6 C1 118.3(2) . . ?
C5 C6 C7 124.8(2) . . ?
O1 C7 C6 117.6(2) . . ?
O1 C7 C8 120.3(2) . . ?
C8 C7 C6 122.2(2) . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 C18 116.3(2) . . ?
C18 C8 C7 122.6(2) . . ?
N2 C9 S1 121.16(17) . . ?
N2 C9 C8 121.17(19) . . ?
C8 C9 S1 117.66(16) . . ?
C11 C10 S1 117.34(16) . . ?
C19 C10 S1 119.69(17) . . ?
C19 C10 C11 123.0(2) . . ?
C12 C11 C10 121.5(2) . . ?
C12 C11 C16 116.9(2) . . ?
C16 C11 C10 121.6(2) . . ?
C11 C12 N2 121.6(2) . . ?
C13 C12 N2 117.0(2) . . ?
C13 C12 C11 121.4(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(2) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 117.7(2) . . ?
C13 C14 C17 120.8(3) . . ?
C15 C14 C17 121.5(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 H16 119.1 . . ?
C15 C16 C11 121.8(2) . . ?
C15 C16 H16 119.1 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 C8 176.9(3) . . ?
C10 C19 H19 115.6 . . ?
C10 C19 C20 128.7(2) . . ?
C20 C19 H19 115.6 . . ?
C21 C20 C19 117.9(2) . . ?
C25 C20 C19 123.5(2) . . ?
C25 C20 C21 118.5(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.4(3) . . ?
C24 C25 H25 119.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O1 0.86 1.86 2.558(2) 137.6 .

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 C10 C11 C12 28.1(3) . . . . ?
S1 C10 C11 C16 -154.12(19) . . . . ?
S1 C10 C19 C20 0.6(3) . . . . ?
O1 C7 C8 C9 6.2(3) . . . . ?
O1 C7 C8 C18 -170.4(2) . . . . ?
N2 C12 C13 C14 179.3(2) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C1 C6 C7 O1 21.0(3) . . . . ?
C1 C6 C7 C8 -160.2(2) . . . . ?
C2 C1 C6 C5 -2.2(4) . . . . ?
C2 C1 C6 C7 -179.2(2) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C4 C5 C6 C1 2.3(4) . . . . ?
C4 C5 C6 C7 179.0(3) . . . . ?
C5 C6 C7 O1 -155.7(3) . . . . ?
C5 C6 C7 C8 23.0(4) . . . . ?
C6 C1 C2 C3 0.9(4) . . . . ?
C6 C7 C8 C9 -172.5(2) . . . . ?
C6 C7 C8 C18 10.8(3) . . . . ?
C7 C8 C9 S1 176.38(16) . . . . ?
C7 C8 C9 N2 -4.6(3) . . . . ?
C9 S1 C10 C11 -32.07(18) . . . . ?
C9 S1 C10 C19 147.15(18) . . . . ?
C9 N2 C12 C11 -14.5(3) . . . . ?
C9 N2 C12 C13 165.9(2) . . . . ?
C10 S1 C9 N2 17.9(2) . . . . ?
C10 S1 C9 C8 -163.02(17) . . . . ?
C10 C11 C12 N2 -3.4(3) . . . . ?
C10 C11 C12 C13 176.1(2) . . . . ?
C10 C11 C16 C15 -175.6(2) . . . . ?
C10 C19 C20 C21 -139.5(3) . . . . ?
C10 C19 C20 C25 41.9(4) . . . . ?
C11 C10 C19 C20 179.8(2) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C12 N2 C9 S1 3.5(3) . . . . ?
C12 N2 C9 C8 -175.5(2) . . . . ?
C12 C11 C16 C15 2.3(4) . . . . ?
C12 C13 C14 C15 1.7(4) . . . . ?
C12 C13 C14 C17 -179.9(3) . . . . ?
C13 C14 C15 C16 -1.2(4) . . . . ?
C14 C15 C16 C11 -0.8(4) . . . . ?
C16 C11 C12 N2 178.7(2) . . . . ?
C16 C11 C12 C13 -1.8(3) . . . . ?
C17 C14 C15 C16 -179.6(3) . . . . ?
C18 C8 C9 S1 -6.8(3) . . . . ?
C18 C8 C9 N2 172.3(2) . . . . ?
C19 C10 C11 C12 -151.1(2) . . . . ?
C19 C10 C11 C16 26.7(3) . . . . ?
C19 C20 C21 C22 179.3(2) . . . . ?
C19 C20 C25 C24 179.5(2) . . . . ?
C20 C21 C22 C23 1.6(4) . . . . ?
C21 C20 C25 C24 1.0(3) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C23 C24 C25 -1.1(4) . . . . ?
C23 C24 C25 C20 0.6(4) . . . . ?
C25 C20 C21 C22 -2.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.190
_oxdiff_exptl_absorpt_empirical_full_min 0.908
