# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_2420
_database_code_depnum_ccdc_archive 'CCDC 2207653'
loop_
_audit_author_name
_audit_author_address
'Lu Liu'
;East China Normal University
China
;
_audit_update_record             
;
2022-09-16 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_audit_creation_date             2021-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 N2 O4 S2'
_chemical_formula_sum            'C28 H24 N2 O4 S2'
_chemical_formula_weight         516.61
_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 0.0181 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                   6.3065(3)
_cell_length_b                   12.6515(5)
_cell_length_c                   16.4803(5)
_cell_angle_alpha                102.313(3)
_cell_angle_beta                 93.649(3)
_cell_angle_gamma                98.836(3)
_cell_volume                     1263.07(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8587
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.1920
_cell_measurement_theta_min      3.6170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.222
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27050
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         3.630
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  37.00   1.00    1.00    --    0.00  77.00 -60.00   48
  2  ω    -29.00   5.00   1.00    1.00    --    0.00  77.00-120.00   34
  3  ω     46.00  88.00   1.00    1.00    --    0.00  77.00 -60.00   42
  4  ω    -89.00  18.00   1.00    1.00    --    0.00 -37.00-150.00  107
  5  ω    -29.00  29.00   1.00    1.00    --    0.00 -77.00  90.00   58
  6  ω    -29.00  19.00   1.00    1.00    --    0.00 -37.00  30.00   48
  7  ω     48.00  85.00   1.00    1.00    --    0.00  77.00  90.00   37
  8  ω    -30.00  35.00   1.00    1.00    --    0.00  77.00  90.00   65
  9  ω     30.00  56.00   1.00    1.00    --    0.00  37.00  60.00   26
 10  ω    -86.00 -34.00   1.00    1.00    --    0.00 -37.00  30.00   52
 11  ω     26.00  80.00   1.00    1.00    --    0.00  77.00-120.00   54
 12  ω     63.00 118.00   1.00    1.00    --   95.80  82.00 -60.00   55
 13  ω    111.00 184.00   1.00    1.00    --   95.80  62.00-135.58   73
 14  ω     36.00 128.00   1.00    1.00    --   95.80 -82.00 120.00   92
 15  ω    152.00 185.00   1.00    1.00    --   95.80  61.00-180.00   33
 16  ω     75.00 100.00   1.00    1.00    --   95.80  61.00-180.00   25
 17  ω     70.00  95.00   1.00    1.00    --   95.80  62.00-135.58   25
 18  ω     70.00 183.00   1.00    1.00    --   95.80  64.00 -52.97  113
 19  ω    109.00 135.00   1.00    1.00    --   95.80  61.00 -90.00   26
 20  ω     16.00 125.00   1.00    1.00    --   95.80 -82.00  60.00  109
 21  ω     75.00 175.00   1.00    1.00    --   95.80  45.00 120.00  100
 22  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 150.00   25
 23  ω    155.00 180.00   1.00    1.00    --   95.80  77.00 150.00   25
 24  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 120.00   25
 25  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-180.00   25
 26  ω     31.00 105.00   1.00    1.00    --   95.80 -61.00 -90.00   74
 27  ω     87.00 124.00   1.00    1.00    --   95.80 -82.00 -30.00   37
 28  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 -30.00   25
 29  ω     63.00  88.00   1.00    1.00    --   95.80  82.00  90.00   25
 30  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 -60.00   25
 31  ω      6.00 128.00   1.00    1.00    --   95.80 -82.00 -90.00  122
 32  ω    116.00 164.00   1.00    1.00    --   95.80  81.00 -18.31   48
 33  ω     64.00  90.00   1.00    1.00    --   95.80  82.00-120.00   26
 34  ω     75.00 120.00   1.00    1.00    --   95.80  45.00   0.00   45
 35  ω     63.00  91.00   1.00    1.00    --   95.80  82.00 120.00   28
 36  ω     65.00 102.00   1.00    1.00    --   95.80  77.00  30.00   37
 37  ω     75.00 146.00   1.00    1.00    --   95.80  45.00  60.00   71
 38  ω     65.00  91.00   1.00    1.00    --   95.80  77.00-120.00   26
 39  ω     51.00  97.00   1.00    1.00    --   95.80 -77.00-150.00   46
 40  ω     75.00 168.00   1.00    1.00    --   95.80  45.00-180.00   93
 41  ω     73.00 182.00   1.00    1.00    --   95.80  61.00-120.00  109
 42  ω     71.00 103.00   1.00    1.00    --   95.80  61.00 -90.00   32
 43  ω    117.00 142.00   1.00    1.00    --   95.80  61.00-150.00   25
 44  ω     65.00  91.00   1.00    1.00    --   95.80  77.00-150.00   26
 45  ω     65.00  90.00   1.00    1.00    --   95.80  77.00   0.00   25
 46  ω     96.00 185.00   1.00    1.00    --   95.80  77.00   0.00   89
 47  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 -90.00   26
 48  ω     64.00  90.00   1.00    1.00    --   95.80  82.00  60.00   26
 49  ω     64.00  90.00   1.00    1.00    --   95.80  82.00 150.00   26
 50  ω     75.00 174.00   1.00    1.00    --   95.80  45.00  90.00   99
 51  ω     77.00 181.00   1.00    1.00    --   95.80  45.00 150.00  104
 52  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  30.00   26
 53  ω    156.00 181.00   1.00    1.00    --   95.80  77.00 -60.00   25
 54  ω     71.00  96.00   1.00    1.00    --   95.80  61.00-150.00   25
 55  ω     67.00  93.00   1.00    1.00    --   95.80  72.00  64.57   26
 56  ω     63.00 103.00   1.00    1.00    --   95.80  81.00 -18.31   40
 57  ω     71.00  97.00   1.00    1.00    --   95.80  61.00  30.00   26
 58  ω     71.00  97.00   1.00    1.00    --   95.80  61.00 120.00   26
 59  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  90.00   26
 60  ω    128.00 181.00   1.00    1.00    --   95.80  65.00 -79.88   53
 61  ω     69.00 107.00   1.00    1.00    --   95.80  65.00 -79.88   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0265185000
_diffrn_orient_matrix_UB_12      -0.0459253000
_diffrn_orient_matrix_UB_13      -0.0951640000
_diffrn_orient_matrix_UB_21      -0.0109195000
_diffrn_orient_matrix_UB_22      0.1158038000
_diffrn_orient_matrix_UB_23      -0.0137582000
_diffrn_orient_matrix_UB_31      0.2467964000
_diffrn_orient_matrix_UB_32      0.0220268000
_diffrn_orient_matrix_UB_33      -0.0011678000
_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                3674
_reflns_number_total             4470
_reflns_odcompleteness_completeness 99.45
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.082
_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)+(0.0440P)²+0.4340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1181
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25),
  C27(H27), C28(H28)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C22(H22A,H22B,H22C)
;
_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 0.81687(9) 0.48705(4) 0.11748(3) 0.02900(17) Uani 1 1 d . . . . .
S2 S 0.79038(10) 0.85302(4) 0.23641(3) 0.03223(17) Uani 1 1 d . . . . .
O1 O 1.0343(3) 0.48219(13) 0.14420(11) 0.0381(4) Uani 1 1 d . . . . .
O2 O 0.7555(3) 0.49292(12) 0.03376(9) 0.0343(4) Uani 1 1 d . . . . .
O3 O 0.7300(5) 0.6001(2) 0.55946(13) 0.0821(8) Uani 1 1 d . . . . .
O4 O 1.0746(5) 0.63429(19) 0.55393(14) 0.0784(8) Uani 1 1 d . . . . .
N1 N 0.7579(3) 0.60175(14) 0.17711(11) 0.0272(4) Uani 1 1 d . . . . .
N2 N 0.8876(5) 0.61643(18) 0.52209(15) 0.0581(7) Uani 1 1 d . . . . .
C1 C 0.6455(4) 0.38058(17) 0.14564(13) 0.0300(5) Uani 1 1 d . . . . .
C2 C 0.7213(5) 0.3317(2) 0.20712(17) 0.0416(6) Uani 1 1 d . . . . .
H2 H 0.865370 0.348997 0.228789 0.050 Uiso 1 1 calc R . . . .
C3 C 0.5775(5) 0.2566(2) 0.23536(17) 0.0469(7) Uani 1 1 d . . . . .
H3 H 0.626196 0.223267 0.276416 0.056 Uiso 1 1 calc R . . . .
C4 C 0.3622(4) 0.23012(19) 0.20357(15) 0.0374(6) Uani 1 1 d . . . . .
C5 C 0.2915(4) 0.27975(18) 0.14231(14) 0.0358(6) Uani 1 1 d . . . . .
H5 H 0.147438 0.262603 0.120708 0.043 Uiso 1 1 calc R . . . .
C6 C 0.4324(4) 0.35476(17) 0.11256(13) 0.0314(5) Uani 1 1 d . . . . .
H6 H 0.383921 0.387203 0.070916 0.038 Uiso 1 1 calc R . . . .
C7 C 0.2043(5) 0.1524(2) 0.23795(19) 0.0531(8) Uani 1 1 d . . . . .
H7A H 0.267899 0.090045 0.244234 0.080 Uiso 1 1 calc GR . . . .
H7B H 0.075215 0.128339 0.200157 0.080 Uiso 1 1 calc GR . . . .
H7C H 0.169493 0.189605 0.291275 0.080 Uiso 1 1 calc GR . . . .
C8 C 0.6025(4) 0.65390(17) 0.14214(13) 0.0266(5) Uani 1 1 d . . . . .
H8 H 0.500651 0.610275 0.100312 0.032 Uiso 1 1 calc R . . . .
C9 C 0.5909(4) 0.76046(16) 0.16449(13) 0.0262(5) Uani 1 1 d . . . . .
C10 C 0.4207(4) 0.80461(16) 0.12158(12) 0.0266(5) Uani 1 1 d . . . . .
C11 C 0.2195(4) 0.74019(17) 0.09481(13) 0.0281(5) Uani 1 1 d . . . . .
H11 H 0.189712 0.670839 0.106221 0.034 Uiso 1 1 calc R . . . .
C12 C 0.0629(4) 0.77767(19) 0.05141(14) 0.0353(5) Uani 1 1 d . . . . .
H12 H -0.070698 0.733327 0.033343 0.042 Uiso 1 1 calc R . . . .
C13 C 0.1050(4) 0.8813(2) 0.03485(16) 0.0421(6) Uani 1 1 d . . . . .
H13 H 0.000338 0.906646 0.005374 0.051 Uiso 1 1 calc R . . . .
C14 C 0.3024(5) 0.9465(2) 0.06226(16) 0.0447(7) Uani 1 1 d . . . . .
H14 H 0.329713 1.016525 0.051890 0.054 Uiso 1 1 calc R . . . .
C15 C 0.4617(4) 0.90934(18) 0.10522(15) 0.0372(6) Uani 1 1 d . . . . .
H15 H 0.595142 0.953991 0.123015 0.045 Uiso 1 1 calc R . . . .
C16 C 0.6330(4) 0.92776(17) 0.30520(13) 0.0289(5) Uani 1 1 d . . . . .
C17 C 0.7266(4) 1.03392(17) 0.34825(14) 0.0340(5) Uani 1 1 d . . . . .
H17 H 0.864305 1.064088 0.338833 0.041 Uiso 1 1 calc R . . . .
C18 C 0.6121(5) 1.09422(18) 0.40533(14) 0.0384(6) Uani 1 1 d . . . . .
H18 H 0.676521 1.164289 0.434531 0.046 Uiso 1 1 calc R . . . .
C19 C 0.4059(4) 1.05313(19) 0.41990(13) 0.0362(6) Uani 1 1 d . . . . .
C20 C 0.3144(4) 0.94733(19) 0.37653(14) 0.0364(6) Uani 1 1 d . . . . .
H20 H 0.175921 0.917803 0.385602 0.044 Uiso 1 1 calc R . . . .
C21 C 0.4259(4) 0.88529(18) 0.32014(14) 0.0327(5) Uani 1 1 d . . . . .
H21 H 0.361932 0.814659 0.292007 0.039 Uiso 1 1 calc R . . . .
C22 C 0.2820(5) 1.1213(2) 0.47961(16) 0.0499(7) Uani 1 1 d . . . . .
H22A H 0.378471 1.164089 0.526538 0.075 Uiso 1 1 calc GR . . . .
H22B H 0.171674 1.073878 0.498597 0.075 Uiso 1 1 calc GR . . . .
H22C H 0.216879 1.169428 0.451786 0.075 Uiso 1 1 calc GR . . . .
C23 C 0.7878(4) 0.61038(16) 0.26577(13) 0.0282(5) Uani 1 1 d . . . . .
C24 C 0.9945(4) 0.63588(19) 0.30588(15) 0.0383(6) Uani 1 1 d . . . . .
H24 H 1.111385 0.651334 0.276112 0.046 Uiso 1 1 calc R . . . .
C25 C 1.0283(5) 0.6385(2) 0.39008(16) 0.0451(7) Uani 1 1 d . . . . .
H25 H 1.166726 0.656047 0.417640 0.054 Uiso 1 1 calc R . . . .
C26 C 0.8523(5) 0.61456(19) 0.43190(15) 0.0411(6) Uani 1 1 d . . . . .
C27 C 0.6443(5) 0.58915(19) 0.39369(15) 0.0412(6) Uani 1 1 d . . . . .
H27 H 0.528100 0.573986 0.423848 0.049 Uiso 1 1 calc R . . . .
C28 C 0.6124(4) 0.58673(18) 0.30928(14) 0.0341(5) Uani 1 1 d . . . . .
H28 H 0.473667 0.569294 0.281953 0.041 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 O1 1.4279(17) . ?
S1 O2 1.4297(16) . ?
S1 N1 1.6773(17) . ?
S1 C1 1.755(2) . ?
S2 C9 1.768(2) . ?
S2 C16 1.771(2) . ?
O3 N2 1.216(4) . ?
O4 N2 1.227(4) . ?
N1 C8 1.420(3) . ?
N1 C23 1.440(3) . ?
N2 C26 1.483(3) . ?
C1 C2 1.391(3) . ?
C1 C6 1.380(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(4) . ?
C4 C5 1.383(3) . ?
C4 C7 1.512(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.334(3) . ?
C9 C10 1.490(3) . ?
C10 C11 1.388(3) . ?
C10 C15 1.397(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.397(3) . ?
C16 C21 1.392(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(4) . ?
C19 C20 1.392(3) . ?
C19 C22 1.505(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(3) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.382(3) . ?
C23 C28 1.385(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(4) . ?
C26 C27 1.378(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(3) . ?
C28 H28 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
O1 S1 O2 121.16(10) . . ?
O1 S1 N1 106.35(10) . . ?
O1 S1 C1 108.60(10) . . ?
O2 S1 N1 104.75(9) . . ?
O2 S1 C1 110.45(10) . . ?
N1 S1 C1 104.07(9) . . ?
C9 S2 C16 102.17(11) . . ?
C8 N1 S1 117.48(14) . . ?
C8 N1 C23 120.94(17) . . ?
C23 N1 S1 115.41(13) . . ?
O3 N2 O4 124.4(3) . . ?
O3 N2 C26 118.0(3) . . ?
O4 N2 C26 117.6(3) . . ?
C2 C1 S1 119.18(19) . . ?
C6 C1 S1 119.29(17) . . ?
C6 C1 C2 121.2(2) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C7 120.8(2) . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 C7 120.2(3) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 119.1(2) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8 117.4 . . ?
C9 C8 N1 125.2(2) . . ?
C9 C8 H8 117.4 . . ?
C8 C9 S2 121.12(18) . . ?
C8 C9 C10 119.57(19) . . ?
C10 C9 S2 118.98(15) . . ?
C11 C10 C9 120.04(19) . . ?
C11 C10 C15 118.8(2) . . ?
C15 C10 C9 121.1(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(2) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(2) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.7(2) . . ?
C14 C15 H15 120.1 . . ?
C17 C16 S2 117.49(19) . . ?
C21 C16 S2 123.62(16) . . ?
C21 C16 C17 118.9(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.5(2) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(2) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 117.9(2) . . ?
C18 C19 C22 121.1(2) . . ?
C20 C19 C22 121.0(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.5(2) . . ?
C20 C21 H21 119.7 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N1 119.2(2) . . ?
C24 C23 C28 120.4(2) . . ?
C28 C23 N1 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.9 . . ?
C26 C25 C24 118.3(3) . . ?
C26 C25 H25 120.9 . . ?
C25 C26 N2 118.5(3) . . ?
C25 C26 C27 122.8(2) . . ?
C27 C26 N2 118.7(3) . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118.5(2) . . ?
C28 C27 H27 120.8 . . ?
C23 C28 C27 119.8(2) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?

_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 2.028
_oxdiff_exptl_absorpt_empirical_full_min 0.350
