# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_9468
_database_code_depnum_ccdc_archive 'CCDC 2098947'
loop_
_audit_author_name
_audit_author_address
'Li-Ming Zhao'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2021-07-24 deposited with the CCDC.	2021-10-05 downloaded from the CCDC.
;
_audit_creation_date             2021-05-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H14 N2 O3 S, C3 H6 O'
_chemical_formula_sum            'C24 H20 N2 O4 S'
_chemical_formula_weight         432.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.7954(13)
_cell_length_b                   19.899(3)
_cell_length_c                   13.0118(18)
_cell_angle_alpha                90
_cell_angle_beta                 108.107(16)
_cell_angle_gamma                90
_cell_volume                     2164.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1646
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.2920
_cell_measurement_theta_min      2.6280
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10380
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.494
_diffrn_reflns_theta_max         24.494
_diffrn_reflns_theta_min         1.939
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0606
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  31.00   1.00    2.50    --  -16.43  19.00 -30.00   61
  2  ω    -52.00  20.00   1.00    2.50    --   15.65 -57.00-150.00   72
  3  ω     -9.00  20.00   1.00    2.50    --  -16.43 -99.00-120.00   29
  4  ω    -24.00  23.00   1.00    2.50    --  -16.43 -99.00  90.00   47
  5  ω     45.00  70.00   1.00    2.50    --   15.65 178.00 -90.00   25
  6  ω     53.00  88.00   1.00    2.50    --   15.65 178.00 120.00   35
;
_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      0.0044272000
_diffrn_orient_matrix_UB_12      0.0311363000
_diffrn_orient_matrix_UB_13      -0.0254168000
_diffrn_orient_matrix_UB_21      0.0022305000
_diffrn_orient_matrix_UB_22      0.0171717000
_diffrn_orient_matrix_UB_23      0.0482025000
_diffrn_orient_matrix_UB_31      0.0847458000
_diffrn_orient_matrix_UB_32      -0.0021074000
_diffrn_orient_matrix_UB_33      0.0178724000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2098
_reflns_number_total             3596
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.027
_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)+(0.0459P)²+0.7424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1544
_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:
 N1(H1), C13(H13), C21(H21), C10(H10), C20(H20), C17(H17), C11(H11), C12(H12),
 C18(H18), C19(H19), C3(H3), C6(H6), C4(H4), C5(H5)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.73635(11) 0.54944(6) 0.86252(8) 0.0491(3) Uani 1 1 d . . . . .
N2 N 0.5378(3) 0.65148(16) 0.8742(2) 0.0393(8) Uani 1 1 d . . . . .
O1 O 0.6634(3) 0.67539(17) 0.6875(2) 0.0640(9) Uani 1 1 d . . . . .
O2 O 0.7757(3) 0.51045(15) 0.7815(2) 0.0689(9) Uani 1 1 d . . . . .
O3 O 0.7129(3) 0.51565(16) 0.9534(2) 0.0701(9) Uani 1 1 d . . . . .
C15 C 0.6584(4) 0.68432(19) 0.9365(3) 0.0362(9) Uani 1 1 d . . . . .
C14 C 0.8283(4) 0.6733(2) 0.9427(3) 0.0368(9) Uani 1 1 d . . . . .
N1 N 0.4740(4) 0.5942(2) 0.6123(2) 0.0647(11) Uani 1 1 d . . . . .
H1 H 0.469064 0.598107 0.545558 0.078 Uiso 1 1 calc R U . . .
C16 C 0.6197(4) 0.7375(2) 1.0036(3) 0.0400(10) Uani 1 1 d . . . . .
C1 C 0.5592(4) 0.6002(2) 0.8011(3) 0.0396(10) Uani 1 1 d . . . . .
C9 C 0.8778(4) 0.6134(2) 0.9087(3) 0.0396(10) Uani 1 1 d . . . . .
C13 C 0.9426(4) 0.7236(2) 0.9772(3) 0.0466(11) Uani 1 1 d . . . . .
H13 H 0.913690 0.764657 0.999726 0.056 Uiso 1 1 calc R U . . .
C21 C 0.4825(4) 0.7765(2) 0.9629(3) 0.0461(10) Uani 1 1 d . . . . .
H21 H 0.417335 0.769783 0.892223 0.055 Uiso 1 1 calc R U . . .
C8 C 0.5768(5) 0.6296(2) 0.6942(3) 0.0495(11) Uani 1 1 d . . . . .
C2 C 0.4202(4) 0.5527(2) 0.7601(3) 0.0475(11) Uani 1 1 d . . . . .
C10 C 1.0333(4) 0.6021(2) 0.9098(3) 0.0493(11) Uani 1 1 d . . . . .
H10 H 1.062840 0.561267 0.887057 0.059 Uiso 1 1 calc R U . . .
C20 C 0.4417(5) 0.8248(2) 1.0253(3) 0.0539(11) Uani 1 1 d . . . . .
H20 H 0.350089 0.850570 0.996519 0.065 Uiso 1 1 calc R U . . .
C17 C 0.7125(5) 0.7484(2) 1.1098(3) 0.0540(12) Uani 1 1 d . . . . .
H17 H 0.804494 0.723034 1.139420 0.065 Uiso 1 1 calc R U . . .
C11 C 1.1445(5) 0.6534(3) 0.9458(3) 0.0555(13) Uani 1 1 d . . . . .
H11 H 1.249941 0.647046 0.947457 0.067 Uiso 1 1 calc R U . . .
C7 C 0.3774(5) 0.5509(2) 0.6491(4) 0.0583(12) Uani 1 1 d . . . . .
C12 C 1.0988(5) 0.7132(3) 0.9786(3) 0.0575(12) Uani 1 1 d . . . . .
H12 H 1.173669 0.747398 1.002273 0.069 Uiso 1 1 calc R U . . .
C18 C 0.6698(5) 0.7967(3) 1.1722(3) 0.0649(14) Uani 1 1 d . . . . .
H18 H 0.732631 0.803144 1.243558 0.078 Uiso 1 1 calc R U . . .
C19 C 0.5362(5) 0.8350(2) 1.1299(4) 0.0650(13) Uani 1 1 d . . . . .
H19 H 0.509205 0.867902 1.171954 0.078 Uiso 1 1 calc R U . . .
C3 C 0.3383(5) 0.5169(2) 0.8160(4) 0.0664(13) Uani 1 1 d . . . . .
H3 H 0.367598 0.518609 0.891051 0.080 Uiso 1 1 calc R U . . .
C6 C 0.2519(6) 0.5113(3) 0.5892(4) 0.0846(18) Uani 1 1 d . . . . .
H6 H 0.224683 0.508791 0.514292 0.102 Uiso 1 1 calc R U . . .
O4 O 0.4444(7) 0.6168(2) 0.3944(3) 0.171(2) Uani 1 1 d . . . . .
C23 C 0.3687(10) 0.6348(3) 0.3049(4) 0.094(2) Uani 1 1 d . . . . .
C4 C 0.2103(6) 0.4780(3) 0.7565(5) 0.0879(17) Uani 1 1 d . . . . .
H4 H 0.151786 0.453219 0.791730 0.106 Uiso 1 1 calc R U . . .
C5 C 0.1695(6) 0.4761(3) 0.6450(6) 0.100(2) Uani 1 1 d . . . . .
H5 H 0.082935 0.449898 0.606568 0.120 Uiso 1 1 calc R U . . .
C22 C 0.4483(7) 0.6458(3) 0.2255(5) 0.111(2) Uani 1 1 d . . . . .
H22A H 0.560568 0.637168 0.256981 0.166 Uiso 1 1 calc R U . . .
H22B H 0.432647 0.691516 0.200899 0.166 Uiso 1 1 calc R U . . .
H22C H 0.404825 0.616051 0.165437 0.166 Uiso 1 1 calc R U . . .
C24 C 0.1931(9) 0.6474(3) 0.2720(6) 0.130(3) Uani 1 1 d . . . . .
H24A H 0.140158 0.619229 0.211520 0.196 Uiso 1 1 calc R U . . .
H24B H 0.172050 0.693664 0.251953 0.196 Uiso 1 1 calc R U . . .
H24C H 0.153908 0.637216 0.331375 0.196 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 O2 1.435(3) . ?
S1 O3 1.430(3) . ?
S1 C1 1.820(4) . ?
S1 C9 1.750(4) . ?
N2 C15 1.294(4) . ?
N2 C1 1.447(5) . ?
O1 C8 1.208(5) . ?
C15 C14 1.488(5) . ?
C15 C16 1.477(5) . ?
C14 C9 1.389(5) . ?
C14 C13 1.389(5) . ?
N1 H1 0.8600 . ?
N1 C8 1.360(5) . ?
N1 C7 1.396(5) . ?
C16 C21 1.393(5) . ?
C16 C17 1.387(5) . ?
C1 C8 1.561(5) . ?
C1 C2 1.504(5) . ?
C9 C10 1.381(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.384(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.376(5) . ?
C2 C7 1.375(5) . ?
C2 C3 1.372(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.372(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(6) . ?
C7 C6 1.382(6) . ?
C12 H12 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.364(6) . ?
C19 H19 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.387(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.368(8) . ?
O4 C23 1.203(6) . ?
C23 C22 1.433(7) . ?
C23 C24 1.490(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(7) . ?
C5 H5 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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
O2 S1 C1 110.27(17) . . ?
O2 S1 C9 109.70(19) . . ?
O3 S1 O2 118.9(2) . . ?
O3 S1 C1 107.44(18) . . ?
O3 S1 C9 109.14(18) . . ?
C9 S1 C1 99.68(18) . . ?
C15 N2 C1 121.3(3) . . ?
N2 C15 C14 125.0(3) . . ?
N2 C15 C16 115.9(3) . . ?
C16 C15 C14 119.0(3) . . ?
C9 C14 C15 121.2(3) . . ?
C9 C14 C13 117.0(3) . . ?
C13 C14 C15 121.7(4) . . ?
C8 N1 H1 123.8 . . ?
C8 N1 C7 112.3(4) . . ?
C7 N1 H1 123.8 . . ?
C21 C16 C15 120.4(3) . . ?
C17 C16 C15 122.0(4) . . ?
C17 C16 C21 117.6(4) . . ?
N2 C1 S1 111.8(2) . . ?
N2 C1 C8 112.9(3) . . ?
N2 C1 C2 114.8(3) . . ?
C8 C1 S1 106.9(2) . . ?
C2 C1 S1 107.4(3) . . ?
C2 C1 C8 102.3(3) . . ?
C14 C9 S1 118.3(3) . . ?
C10 C9 S1 118.8(3) . . ?
C10 C9 C14 122.9(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.8(4) . . ?
C12 C13 H13 119.6 . . ?
C16 C21 H21 119.4 . . ?
C20 C21 C16 121.3(4) . . ?
C20 C21 H21 119.4 . . ?
O1 C8 N1 128.0(4) . . ?
O1 C8 C1 125.9(4) . . ?
N1 C8 C1 106.1(4) . . ?
C7 C2 C1 108.5(4) . . ?
C3 C2 C1 129.8(4) . . ?
C3 C2 C7 121.7(4) . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.4(4) . . ?
C11 C10 H10 120.8 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.6 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C2 C7 N1 110.2(4) . . ?
C2 C7 C6 121.2(5) . . ?
C6 C7 N1 128.6(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.1 . . ?
C2 C3 H3 121.2 . . ?
C2 C3 C4 117.6(5) . . ?
C4 C3 H3 121.2 . . ?
C7 C6 H6 121.5 . . ?
C5 C6 C7 117.0(5) . . ?
C5 C6 H6 121.5 . . ?
O4 C23 C22 119.8(7) . . ?
O4 C23 C24 122.7(7) . . ?
C22 C23 C24 117.5(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 122.4(5) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C8 O1 -75.5(5) . . . . ?
S1 C1 C8 N1 105.5(3) . . . . ?
S1 C1 C2 C7 -107.3(3) . . . . ?
S1 C1 C2 C3 74.8(5) . . . . ?
S1 C9 C10 C11 179.5(3) . . . . ?
N2 C15 C14 C9 -21.1(5) . . . . ?
N2 C15 C14 C13 155.5(4) . . . . ?
N2 C15 C16 C21 -36.7(5) . . . . ?
N2 C15 C16 C17 140.2(4) . . . . ?
N2 C1 C8 O1 47.9(5) . . . . ?
N2 C1 C8 N1 -131.1(3) . . . . ?
N2 C1 C2 C7 127.7(4) . . . . ?
N2 C1 C2 C3 -50.2(6) . . . . ?
O2 S1 C1 N2 -166.2(3) . . . . ?
O2 S1 C1 C8 -42.1(3) . . . . ?
O2 S1 C1 C2 67.1(3) . . . . ?
O2 S1 C9 C14 148.8(3) . . . . ?
O2 S1 C9 C10 -31.1(3) . . . . ?
O3 S1 C1 N2 62.8(3) . . . . ?
O3 S1 C1 C8 -173.1(3) . . . . ?
O3 S1 C1 C2 -63.9(3) . . . . ?
O3 S1 C9 C14 -79.3(3) . . . . ?
O3 S1 C9 C10 100.7(3) . . . . ?
C15 N2 C1 S1 39.6(4) . . . . ?
C15 N2 C1 C8 -81.0(4) . . . . ?
C15 N2 C1 C2 162.2(3) . . . . ?
C15 C14 C9 S1 -2.2(4) . . . . ?
C15 C14 C9 C10 177.8(3) . . . . ?
C15 C14 C13 C12 -177.6(3) . . . . ?
C15 C16 C21 C20 177.9(4) . . . . ?
C15 C16 C17 C18 -177.3(4) . . . . ?
C14 C15 C16 C21 141.9(3) . . . . ?
C14 C15 C16 C17 -41.2(5) . . . . ?
C14 C9 C10 C11 -0.5(5) . . . . ?
C14 C13 C12 C11 0.2(6) . . . . ?
N1 C7 C6 C5 -176.1(5) . . . . ?
C16 C15 C14 C9 160.4(3) . . . . ?
C16 C15 C14 C13 -22.9(5) . . . . ?
C16 C21 C20 C19 -0.4(6) . . . . ?
C16 C17 C18 C19 -0.7(7) . . . . ?
C1 S1 C9 C14 33.1(3) . . . . ?
C1 S1 C9 C10 -146.9(3) . . . . ?
C1 N2 C15 C14 -1.2(5) . . . . ?
C1 N2 C15 C16 177.3(3) . . . . ?
C1 C2 C7 N1 -1.3(5) . . . . ?
C1 C2 C7 C6 -179.8(4) . . . . ?
C1 C2 C3 C4 178.1(4) . . . . ?
C9 S1 C1 N2 -50.9(3) . . . . ?
C9 S1 C1 C8 73.2(3) . . . . ?
C9 S1 C1 C2 -177.6(3) . . . . ?
C9 C14 C13 C12 -0.8(5) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C13 C14 C9 S1 -179.0(3) . . . . ?
C13 C14 C9 C10 1.0(5) . . . . ?
C21 C16 C17 C18 -0.3(6) . . . . ?
C21 C20 C19 C18 -0.6(7) . . . . ?
C8 N1 C7 C2 -3.9(5) . . . . ?
C8 N1 C7 C6 174.5(5) . . . . ?
C8 C1 C2 C7 5.1(4) . . . . ?
C8 C1 C2 C3 -172.9(4) . . . . ?
C2 C1 C8 O1 171.8(4) . . . . ?
C2 C1 C8 N1 -7.2(4) . . . . ?
C2 C7 C6 C5 2.1(7) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C10 C11 C12 C13 0.3(6) . . . . ?
C17 C16 C21 C20 0.9(6) . . . . ?
C17 C18 C19 C20 1.1(7) . . . . ?
C7 N1 C8 O1 -172.0(4) . . . . ?
C7 N1 C8 C1 7.0(5) . . . . ?
C7 C2 C3 C4 0.4(7) . . . . ?
C7 C6 C5 C4 -1.5(9) . . . . ?
C3 C2 C7 N1 176.9(4) . . . . ?
C3 C2 C7 C6 -1.6(7) . . . . ?
C3 C4 C5 C6 0.3(9) . . . . ?


_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 1.261
_oxdiff_exptl_absorpt_empirical_full_min 0.787
