# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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. 
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data_r20210514d
_database_code_depnum_ccdc_archive 'CCDC 2142546'
loop_
_audit_author_name
_audit_author_address
'Pengfei Zhang'
;Nankai University
China
;
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_audit_creation_date             2021-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'ethyl (E)-3-(3-((3-(2-cyanophenyl)-2,5-dimethyl-1H-indol-1-yl)sulfonyl)-5-methylphenyl)acrylate'
_chemical_formula_moiety         'C29 H26 N2 O4 S, 0.5(C H4 O)'
_chemical_formula_sum            'C29.50 H28 N2 O4.50 S'
_chemical_formula_weight         514.60
_chemical_melting_point          122-123?
_chemical_oxdiff_formula         'C11 H10 N O'
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   21.8311(11)
_cell_length_b                   8.2255(4)
_cell_length_c                   29.1754(14)
_cell_angle_alpha                90
_cell_angle_beta                 93.759(4)
_cell_angle_gamma                90
_cell_volume                     5227.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8257
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      33.6520
_cell_measurement_theta_min      2.2390
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            37167
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.574
_diffrn_reflns_theta_min         1.870
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  60.00   1.00    2.00    --  -30.00  45.00   0.00  180
  2  ω   -120.00  60.00   1.00    2.00    --  -30.00  45.00  90.00  180
  3  ω   -120.00  60.00   1.00    2.00    --  -30.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0099897000
_diffrn_orient_matrix_UB_12      -0.0116065000
_diffrn_orient_matrix_UB_13      -0.0224089000
_diffrn_orient_matrix_UB_21      0.0309695000
_diffrn_orient_matrix_UB_22      0.0009090000
_diffrn_orient_matrix_UB_23      0.0090149000
_diffrn_orient_matrix_UB_31      -0.0010270000
_diffrn_orient_matrix_UB_32      -0.0854715000
_diffrn_orient_matrix_UB_33      0.0031477000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5247
_reflns_number_total             9693
_reflns_odcompleteness_completeness 99.91
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.609
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.00121(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         9693
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0815
_refine_ls_restrained_S_all      1.037
_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)+(0.0614P)²+6.9684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.2054
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-C30
 1.45 with sigma of 0.01
3. Others
 Fixed Sof: O5(0.5) H5A(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C16(H16), C17(H17), C19(H19),
 C24(H24), C25(H25), C26(H26), C27(H27)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C22(H22A,H22B,
 H22C), C30(H30A,H30B,H30C)
4.d Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_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 0.55017(3) 0.18777(7) 0.41971(2) 0.03039(16) Uani 1 1 d . . . . .
O1 O 0.31772(9) 1.0413(3) 0.41798(8) 0.0486(5) Uani 1 1 d . . . . .
O2 O 0.28411(13) 0.7916(4) 0.40543(17) 0.1399(19) Uani 1 1 d . . . . .
O3 O 0.49835(9) 0.0964(2) 0.43218(6) 0.0361(4) Uani 1 1 d . . . . .
O4 O 0.61049(9) 0.1401(2) 0.43598(6) 0.0377(4) Uani 1 1 d . . . . .
N1 N 0.54867(9) 0.1850(2) 0.36260(6) 0.0277(4) Uani 1 1 d . . . . .
N2 N 0.37144(11) 0.4762(3) 0.32233(8) 0.0468(6) Uani 1 1 d . . . . .
C1 C 0.26168(18) 1.2809(5) 0.39998(18) 0.0858(14) Uani 1 1 d . . . . .
H1A H 0.293134 1.313362 0.379325 0.129 Uiso 1 1 calc GR . . . .
H1B H 0.272494 1.322890 0.430886 0.129 Uiso 1 1 calc GR . . . .
H1C H 0.221854 1.325261 0.388669 0.129 Uiso 1 1 calc GR . . . .
C2 C 0.25801(14) 1.1031(4) 0.40156(14) 0.0642(10) Uani 1 1 d . . . . .
H2A H 0.226473 1.069011 0.422473 0.077 Uiso 1 1 calc R . . . .
H2B H 0.246523 1.059526 0.370548 0.077 Uiso 1 1 calc R . . . .
C3 C 0.32526(14) 0.8822(4) 0.41736(12) 0.0524(8) Uani 1 1 d . . . . .
C4 C 0.38733(12) 0.8319(3) 0.43284(9) 0.0371(6) Uani 1 1 d . . . . .
H4 H 0.414397 0.908876 0.447628 0.045 Uiso 1 1 calc R . . . .
C5 C 0.40655(12) 0.6831(3) 0.42679(10) 0.0421(7) Uani 1 1 d . . . . .
H5 H 0.376767 0.608848 0.414036 0.050 Uiso 1 1 calc R . . . .
C6 C 0.46820(12) 0.6166(3) 0.43722(8) 0.0309(5) Uani 1 1 d . . . . .
C7 C 0.47975(12) 0.4553(3) 0.42541(8) 0.0317(5) Uani 1 1 d . . . . .
H7 H 0.447745 0.389439 0.411811 0.038 Uiso 1 1 calc R . . . .
C8 C 0.53826(11) 0.3923(3) 0.43370(8) 0.0283(5) Uani 1 1 d . . . . .
C9 C 0.58616(12) 0.4845(3) 0.45325(8) 0.0311(5) Uani 1 1 d . . . . .
H9 H 0.626060 0.438911 0.458013 0.037 Uiso 1 1 calc R . . . .
C10 C 0.57528(12) 0.6447(3) 0.46586(8) 0.0304(5) Uani 1 1 d . . . . .
C11 C 0.51662(11) 0.7076(3) 0.45799(7) 0.0284(5) Uani 1 1 d . . . . .
H11 H 0.509003 0.816392 0.466990 0.034 Uiso 1 1 calc R . . . .
C12 C 0.62542(13) 0.7462(4) 0.48909(10) 0.0427(7) Uani 1 1 d . . . . .
H12A H 0.615664 0.768590 0.520786 0.064 Uiso 1 1 calc GR . . . .
H12B H 0.628867 0.848921 0.472458 0.064 Uiso 1 1 calc GR . . . .
H12C H 0.664425 0.687167 0.489175 0.064 Uiso 1 1 calc GR . . . .
C13 C 0.43610(12) 0.1051(3) 0.34452(8) 0.0333(5) Uani 1 1 d . . . . .
H13A H 0.444768 -0.006428 0.354865 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.407087 0.102929 0.317427 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.418209 0.166325 0.369162 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.49431(11) 0.1847(3) 0.33248(8) 0.0269(5) Uani 1 1 d . . . . .
C15 C 0.59660(11) 0.2577(3) 0.33892(8) 0.0283(5) Uani 1 1 d . . . . .
C16 C 0.65745(12) 0.2900(3) 0.35309(9) 0.0341(6) Uani 1 1 d . . . . .
H16 H 0.673458 0.266001 0.383399 0.041 Uiso 1 1 calc R . . . .
C17 C 0.69360(12) 0.3587(3) 0.32104(10) 0.0391(6) Uani 1 1 d . . . . .
H17 H 0.735299 0.382396 0.329877 0.047 Uiso 1 1 calc R . . . .
C18 C 0.67124(12) 0.3947(3) 0.27606(10) 0.0378(6) Uani 1 1 d . . . . .
C19 C 0.61040(11) 0.3612(3) 0.26290(9) 0.0333(5) Uani 1 1 d . . . . .
H19 H 0.594643 0.384122 0.232457 0.040 Uiso 1 1 calc R . . . .
C20 C 0.57246(11) 0.2940(3) 0.29439(8) 0.0278(5) Uani 1 1 d . . . . .
C21 C 0.50807(11) 0.2491(3) 0.29135(8) 0.0276(5) Uani 1 1 d . . . . .
C22 C 0.71343(14) 0.4696(4) 0.24278(11) 0.0527(8) Uani 1 1 d . . . . .
H22A H 0.711084 0.588350 0.244670 0.079 Uiso 1 1 calc GR . . . .
H22B H 0.700827 0.434537 0.211463 0.079 Uiso 1 1 calc GR . . . .
H22C H 0.755701 0.434362 0.250624 0.079 Uiso 1 1 calc GR . . . .
C23 C 0.46719(11) 0.2673(3) 0.24923(8) 0.0274(5) Uani 1 1 d . . . . .
C24 C 0.48533(12) 0.2076(3) 0.20761(8) 0.0316(5) Uani 1 1 d . . . . .
H24 H 0.523195 0.151010 0.207046 0.038 Uiso 1 1 calc R . . . .
C25 C 0.44967(13) 0.2285(3) 0.16694(9) 0.0378(6) Uani 1 1 d . . . . .
H25 H 0.462851 0.184648 0.139121 0.045 Uiso 1 1 calc R . . . .
C26 C 0.39494(13) 0.3131(4) 0.16687(9) 0.0403(6) Uani 1 1 d . . . . .
H26 H 0.370925 0.329530 0.138905 0.048 Uiso 1 1 calc R . . . .
C27 C 0.37530(12) 0.3737(3) 0.20747(9) 0.0371(6) Uani 1 1 d . . . . .
H27 H 0.337544 0.431143 0.207556 0.045 Uiso 1 1 calc R . . . .
C28 C 0.41099(11) 0.3506(3) 0.24846(8) 0.0298(5) Uani 1 1 d . . . . .
C29 C 0.38947(11) 0.4199(3) 0.28990(9) 0.0336(5) Uani 1 1 d . . . . .
O5 O 0.2530(4) 0.5526(7) 0.4812(2) 0.092(3) Uani 0.5 1 d D . P A -1
H5A H 0.244883 0.588804 0.454608 0.137 Uiso 0.5 1 calc GR . P A -1
C30 C 0.2430(6) 0.6754(11) 0.5136(3) 0.084(3) Uani 0.5 1 d D . P A -1
H30A H 0.213855 0.755265 0.500000 0.125 Uiso 0.5 1 calc GR . P A -1
H30B H 0.281936 0.729336 0.522609 0.125 Uiso 0.5 1 calc GR . P A -1
H30C H 0.226118 0.626892 0.540789 0.125 Uiso 0.5 1 calc GR . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.4249(18) . ?
S1 O4 1.4254(19) . ?
S1 N1 1.664(2) . ?
S1 C8 1.754(2) . ?
O1 C2 1.451(3) . ?
O1 C3 1.319(4) . ?
O2 C3 1.201(4) . ?
N1 C14 1.430(3) . ?
N1 C15 1.423(3) . ?
N2 C29 1.146(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.465(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.460(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.310(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.466(4) . ?
C6 C7 1.398(3) . ?
C6 C11 1.401(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(3) . ?
C8 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(3) . ?
C10 C11 1.387(3) . ?
C10 C12 1.502(4) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.492(3) . ?
C14 C21 1.363(3) . ?
C15 C16 1.391(3) . ?
C15 C20 1.402(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(4) . ?
C18 C19 1.386(4) . ?
C18 C22 1.513(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(3) . ?
C20 C21 1.451(3) . ?
C21 C23 1.478(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.391(3) . ?
C23 C28 1.404(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(3) . ?
C28 C29 1.443(3) . ?
O5 H5A 0.8400 . ?
O5 C30 1.410(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O4 120.09(11) . . ?
O3 S1 N1 106.53(10) . . ?
O3 S1 C8 108.30(11) . . ?
O4 S1 N1 106.65(11) . . ?
O4 S1 C8 109.53(12) . . ?
N1 S1 C8 104.64(10) . . ?
C3 O1 C2 116.9(2) . . ?
C14 N1 S1 125.19(16) . . ?
C15 N1 S1 120.90(16) . . ?
C15 N1 C14 108.01(18) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 108.1(3) . . ?
O1 C2 H2A 110.1 . . ?
O1 C2 H2B 110.1 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
O1 C3 C4 113.0(2) . . ?
O2 C3 O1 121.9(3) . . ?
O2 C3 C4 125.1(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 115.9 . . ?
C4 C5 C6 128.2(3) . . ?
C6 C5 H5 115.9 . . ?
C7 C6 C5 118.8(2) . . ?
C7 C6 C11 118.1(2) . . ?
C11 C6 C5 123.1(2) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(2) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 S1 117.85(19) . . ?
C9 C8 S1 120.11(19) . . ?
C9 C8 C7 122.0(2) . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.3(2) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C12 120.9(2) . . ?
C11 C10 C9 118.8(2) . . ?
C11 C10 C12 120.3(2) . . ?
C6 C11 H11 118.8 . . ?
C10 C11 C6 122.3(2) . . ?
C10 C11 H11 118.8 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
N1 C14 C13 122.8(2) . . ?
C21 C14 N1 108.6(2) . . ?
C21 C14 C13 128.2(2) . . ?
C16 C15 N1 130.9(2) . . ?
C16 C15 C20 121.9(2) . . ?
C20 C15 N1 107.2(2) . . ?
C15 C16 H16 121.5 . . ?
C17 C16 C15 116.9(2) . . ?
C17 C16 H16 121.5 . . ?
C16 C17 H17 118.6 . . ?
C16 C17 C18 122.7(3) . . ?
C18 C17 H17 118.6 . . ?
C17 C18 C22 119.9(3) . . ?
C19 C18 C17 119.1(2) . . ?
C19 C18 C22 121.0(3) . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C21 107.8(2) . . ?
C19 C20 C15 119.5(2) . . ?
C19 C20 C21 132.6(2) . . ?
C14 C21 C20 108.3(2) . . ?
C14 C21 C23 128.0(2) . . ?
C20 C21 C23 123.7(2) . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C21 119.9(2) . . ?
C24 C23 C28 117.2(2) . . ?
C28 C23 C21 122.8(2) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.8(2) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(2) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C29 120.8(2) . . ?
C27 C28 C23 121.2(2) . . ?
C27 C28 C29 118.0(2) . . ?
N2 C29 C28 178.7(3) . . ?
C30 O5 H5A 109.5 . . ?
O5 C30 H30A 109.5 . . ?
O5 C30 H30B 109.5 . . ?
O5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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 N1 C14 C13 -32.4(3) . . . . ?
S1 N1 C14 C21 154.87(17) . . . . ?
S1 N1 C15 C16 24.2(3) . . . . ?
S1 N1 C15 C20 -156.97(17) . . . . ?
S1 C8 C9 C10 -177.39(18) . . . . ?
O1 C3 C4 C5 -167.5(3) . . . . ?
O2 C3 C4 C5 13.1(6) . . . . ?
O3 S1 N1 C14 34.1(2) . . . . ?
O3 S1 N1 C15 -176.22(17) . . . . ?
O3 S1 C8 C7 -40.0(2) . . . . ?
O3 S1 C8 C9 138.71(19) . . . . ?
O4 S1 N1 C14 163.51(18) . . . . ?
O4 S1 N1 C15 -46.8(2) . . . . ?
O4 S1 C8 C7 -172.64(18) . . . . ?
O4 S1 C8 C9 6.1(2) . . . . ?
N1 S1 C8 C7 73.4(2) . . . . ?
N1 S1 C8 C9 -107.95(19) . . . . ?
N1 C14 C21 C20 -0.5(3) . . . . ?
N1 C14 C21 C23 177.3(2) . . . . ?
N1 C15 C16 C17 178.1(2) . . . . ?
N1 C15 C20 C19 -177.6(2) . . . . ?
N1 C15 C20 C21 2.4(3) . . . . ?
C2 O1 C3 O2 -2.7(6) . . . . ?
C2 O1 C3 C4 177.8(3) . . . . ?
C3 O1 C2 C1 -173.4(3) . . . . ?
C3 C4 C5 C6 175.2(3) . . . . ?
C4 C5 C6 C7 -176.2(3) . . . . ?
C4 C5 C6 C11 2.9(5) . . . . ?
C5 C6 C7 C8 178.0(2) . . . . ?
C5 C6 C11 C10 -177.3(2) . . . . ?
C6 C7 C8 S1 178.37(18) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
C7 C6 C11 C10 1.8(3) . . . . ?
C7 C8 C9 C10 1.3(4) . . . . ?
C8 S1 N1 C14 -80.5(2) . . . . ?
C8 S1 N1 C15 69.2(2) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C8 C9 C10 C12 177.2(2) . . . . ?
C9 C10 C11 C6 -0.9(3) . . . . ?
C11 C6 C7 C8 -1.2(3) . . . . ?
C12 C10 C11 C6 -178.8(2) . . . . ?
C13 C14 C21 C20 -172.8(2) . . . . ?
C13 C14 C21 C23 5.0(4) . . . . ?
C14 N1 C15 C16 178.4(2) . . . . ?
C14 N1 C15 C20 -2.7(2) . . . . ?
C14 C21 C23 C24 -127.5(3) . . . . ?
C14 C21 C23 C28 55.7(4) . . . . ?
C15 N1 C14 C13 174.8(2) . . . . ?
C15 N1 C14 C21 2.0(3) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C15 C20 C21 C14 -1.2(3) . . . . ?
C15 C20 C21 C23 -179.1(2) . . . . ?
C16 C15 C20 C19 1.4(4) . . . . ?
C16 C15 C20 C21 -178.6(2) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C16 C17 C18 C22 -179.9(3) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C15 -1.3(4) . . . . ?
C18 C19 C20 C21 178.7(3) . . . . ?
C19 C20 C21 C14 178.8(3) . . . . ?
C19 C20 C21 C23 0.9(4) . . . . ?
C20 C15 C16 C17 -0.6(4) . . . . ?
C20 C21 C23 C24 50.0(3) . . . . ?
C20 C21 C23 C28 -126.8(3) . . . . ?
C21 C23 C24 C25 -177.1(2) . . . . ?
C21 C23 C28 C27 176.1(2) . . . . ?
C21 C23 C28 C29 -1.6(4) . . . . ?
C22 C18 C19 C20 -179.3(3) . . . . ?
C23 C24 C25 C26 1.2(4) . . . . ?
C24 C23 C28 C27 -0.7(4) . . . . ?
C24 C23 C28 C29 -178.4(2) . . . . ?
C24 C25 C26 C27 -1.4(4) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C26 C27 C28 C23 0.5(4) . . . . ?
C26 C27 C28 C29 178.3(2) . . . . ?
C28 C23 C24 C25 -0.2(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.435
_oxdiff_exptl_absorpt_empirical_full_min 0.652
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
