# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_202012319
_database_code_depnum_ccdc_archive 'CCDC 2133460'
loop_
_audit_author_name
_audit_author_address
'Jian-Qiang Zhao'
;Chengdu University
China
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;
_audit_creation_date             2021-01-04
_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         'C31 H23 N3 O7 S'
_chemical_formula_sum            'C31 H23 N3 O7 S'
_chemical_formula_weight         581.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O3N4S1
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.8236(4)
_cell_length_b                   9.8932(3)
_cell_length_c                   23.4568(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.095(3)
_cell_angle_gamma                90
_cell_volume                     2739.82(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2700
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.9780
_cell_measurement_theta_min      3.7630
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95239
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10716
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.744
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00 -36.00   1.00    1.50    --  -33.50  19.00-120.00   35
  2  ω    -94.00 -42.00   1.00    1.50    --  -33.50 178.00 -60.00   52
  3  ω      3.00  38.00   1.00    1.50    --  -33.50  19.00-120.00   35
  4  ω    -31.00  -5.00   1.00    1.50    --  -33.50  19.00-120.00   26
  5  ω     61.00 107.00   1.00    1.50    --   36.47 178.00-120.00   46
  6  ω     55.00  94.00   1.00    1.50    --   36.47  37.00 -60.00   39
  7  ω    -33.00   6.00   1.00    1.50    --   36.47 -37.00 -60.00   39
  8  ω     77.00 107.00   1.00    1.50    --   36.47 178.00  30.00   30
  9  ω     20.00  49.00   1.00    1.50    --   36.47  37.00 -60.00   29
 10  ω     31.00  77.00   1.00    1.50    --   36.47 -99.00  30.00   46
 11  ω     54.00 133.00   1.00    6.00    --  108.00 -77.00  90.00   79
 12  ω     58.00 107.00   1.00    6.00    --  108.00-111.00  60.00   49
 13  ω    136.00 167.00   1.00    6.00    --  108.00  61.00 -90.00   31
 14  ω     42.00 109.00   1.00    6.00    --  108.00 -94.00 -90.00   67
 15  ω    130.00 171.00   1.00    6.00    --  108.00  77.00-120.00   41
 16  ω     82.00 171.00   1.00    6.00    --  108.00  30.00 -30.00   89
 17  ω    101.00 178.00   1.00    6.00    --  108.00 111.00   0.00   77
 18  ω     57.00 111.00   1.00    6.00    --  108.00 178.00 -90.00   54
 19  ω     53.00 126.00   1.00    6.00    --  108.00 -45.00-120.00   73
;
_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      -0.0825522000
_diffrn_orient_matrix_UB_12      0.1205732000
_diffrn_orient_matrix_UB_13      -0.0015735000
_diffrn_orient_matrix_UB_21      0.0940963000
_diffrn_orient_matrix_UB_22      0.0924879000
_diffrn_orient_matrix_UB_23      -0.0208812000
_diffrn_orient_matrix_UB_31      -0.0368559000
_diffrn_orient_matrix_UB_32      -0.0339817000
_diffrn_orient_matrix_UB_33      -0.0623507000
_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                3654
_reflns_number_total             4892
_reflns_odcompleteness_completeness 99.94
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00068(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0508
_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)+(0.0682P)²+0.4451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1478
_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 Ternary CH refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C15(H15), C16(H16), C18(H18), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.1630(3) 0.3760(4) 0.22739(11) 0.0730(8) Uani 1 1 d . . . . .
H1 H 0.1233 0.2980 0.2169 0.088 Uiso 1 1 calc R . . . .
C2 C 0.1498(3) 0.4929(4) 0.19562(13) 0.0882(11) Uani 1 1 d . . . . .
H2 H 0.1010 0.4937 0.1632 0.106 Uiso 1 1 calc R . . . .
C3 C 0.2086(3) 0.6087(4) 0.21171(14) 0.0882(11) Uani 1 1 d . . . . .
H3 H 0.1984 0.6863 0.1897 0.106 Uiso 1 1 calc R . . . .
C4 C 0.2817(3) 0.6125(3) 0.25931(13) 0.0733(8) Uani 1 1 d . . . . .
H4 H 0.3208 0.6909 0.2698 0.088 Uiso 1 1 calc R . . . .
C5 C 0.2948(2) 0.4945(3) 0.29112(10) 0.0569(6) Uani 1 1 d . . . . .
C6 C 0.2369(2) 0.3775(3) 0.27542(10) 0.0562(6) Uani 1 1 d . . . . .
C7 C 0.26547(19) 0.2664(3) 0.31796(9) 0.0491(5) Uani 1 1 d . . . . .
C8 C 0.3635(2) 0.3278(2) 0.35668(9) 0.0465(5) Uani 1 1 d . . . . .
H8 H 0.3496 0.3170 0.3972 0.056 Uiso 1 1 calc R . . . .
C9 C 0.47151(19) 0.2528(2) 0.34106(9) 0.0455(5) Uani 1 1 d . . . . .
H9 H 0.5257 0.3175 0.3265 0.055 Uiso 1 1 calc R . . . .
C10 C 0.43723(19) 0.1497(2) 0.29402(9) 0.0459(5) Uani 1 1 d . . . . .
H10 H 0.4576 0.1813 0.2563 0.055 Uiso 1 1 calc R . . . .
C11 C 0.3079(2) 0.1293(3) 0.29642(9) 0.0488(5) Uani 1 1 d . . . . .
H11 H 0.2962 0.0629 0.3265 0.059 Uiso 1 1 calc R . . . .
C12 C 0.4981(2) 0.0188(2) 0.31061(10) 0.0483(5) Uani 1 1 d . . . . .
C13 C 0.54587(18) 0.0358(2) 0.37001(10) 0.0463(5) Uani 1 1 d . . . . .
C14 C 0.52932(19) 0.1681(2) 0.38776(10) 0.0470(5) Uani 1 1 d . . . . .
C15 C 0.5666(2) 0.2074(3) 0.44262(11) 0.0600(6) Uani 1 1 d . . . . .
H15 H 0.5576 0.2961 0.4547 0.072 Uiso 1 1 calc R . . . .
C16 C 0.6172(2) 0.1117(3) 0.47869(11) 0.0635(7) Uani 1 1 d . . . . .
H16 H 0.6426 0.1358 0.5155 0.076 Uiso 1 1 calc R . . . .
C17 C 0.6299(2) -0.0194(3) 0.46002(11) 0.0550(6) Uani 1 1 d . . . . .
C18 C 0.5964(2) -0.0610(2) 0.40571(10) 0.0508(5) Uani 1 1 d . . . . .
H18 H 0.6071 -0.1494 0.3936 0.061 Uiso 1 1 calc R . . . .
C19 C 0.2501(2) 0.0741(3) 0.24182(10) 0.0568(6) Uani 1 1 d . . . . .
C20 C 0.2897(3) 0.0998(4) 0.18863(12) 0.0811(10) Uani 1 1 d . . . . .
H20 H 0.3564 0.1484 0.1856 0.097 Uiso 1 1 calc R . . . .
C21 C 0.2308(4) 0.0536(5) 0.13964(14) 0.1087(15) Uani 1 1 d . . . . .
H21 H 0.2589 0.0703 0.1040 0.130 Uiso 1 1 calc R . . . .
C22 C 0.1317(4) -0.0162(6) 0.14362(16) 0.1212(18) Uani 1 1 d . . . . .
H22 H 0.0904 -0.0432 0.1107 0.145 Uiso 1 1 calc R . . . .
C23 C 0.0939(4) -0.0460(5) 0.19564(16) 0.1120(16) Uani 1 1 d . . . . .
H23 H 0.0274 -0.0953 0.1983 0.134 Uiso 1 1 calc R . . . .
C24 C 0.1532(3) -0.0040(4) 0.24442(13) 0.0800(9) Uani 1 1 d . . . . .
H24 H 0.1279 -0.0284 0.2798 0.096 Uiso 1 1 calc R . . . .
C25 C 0.2735(3) 0.6444(3) 0.41634(11) 0.0630(7) Uani 1 1 d . . . . .
C26 C 0.2314(4) 0.5782(4) 0.46245(14) 0.0916(11) Uani 1 1 d . . . . .
H26 H 0.2689 0.5041 0.4789 0.110 Uiso 1 1 calc R . . . .
C27 C 0.1318(5) 0.6251(5) 0.48352(17) 0.1126(16) Uani 1 1 d . . . . .
H27 H 0.1023 0.5801 0.5142 0.135 Uiso 1 1 calc R . . . .
C28 C 0.0746(4) 0.7352(5) 0.46112(18) 0.1025(13) Uani 1 1 d . . . . .
C29 C 0.1199(3) 0.7991(4) 0.41536(15) 0.0894(10) Uani 1 1 d . . . . .
H29 H 0.0830 0.8742 0.3994 0.107 Uiso 1 1 calc R . . . .
C30 C 0.2182(3) 0.7549(3) 0.39275(13) 0.0734(8) Uani 1 1 d . . . . .
H30 H 0.2470 0.7994 0.3618 0.088 Uiso 1 1 calc R . . . .
C31 C -0.0334(5) 0.7851(7) 0.4859(3) 0.166(3) Uani 1 1 d . . . . .
H31A H -0.0876 0.7130 0.4858 0.248 Uiso 1 1 calc GR . . . .
H31B H -0.0638 0.8588 0.4633 0.248 Uiso 1 1 calc GR . . . .
H31C H -0.0172 0.8154 0.5244 0.248 Uiso 1 1 calc GR . . . .
N1 N 0.36678(18) 0.4721(2) 0.34034(9) 0.0560(5) Uani 1 1 d . . . . .
N2 N 0.16132(17) 0.2499(3) 0.35457(8) 0.0579(5) Uani 1 1 d . . . . .
N3 N 0.6780(2) -0.1204(3) 0.50094(10) 0.0666(6) Uani 1 1 d . . . . .
O1 O 0.4670(2) 0.5211(2) 0.43131(11) 0.0930(8) Uani 1 1 d . . . . .
O2 O 0.4447(2) 0.6996(2) 0.35782(12) 0.0878(7) Uani 1 1 d . . . . .
O3 O 0.13494(19) 0.3476(3) 0.38173(10) 0.0836(6) Uani 1 1 d . . . . .
O4 O 0.1111(2) 0.1445(3) 0.35505(11) 0.0963(8) Uani 1 1 d . . . . .
O5 O 0.7068(2) -0.0830(3) 0.54908(10) 0.0909(7) Uani 1 1 d . . . . .
O6 O 0.6824(2) -0.2376(2) 0.48539(11) 0.0909(7) Uani 1 1 d . . . . .
O7 O 0.50318(19) -0.08112(19) 0.28129(8) 0.0671(5) Uani 1 1 d . . . . .
S1 S 0.39994(6) 0.58859(7) 0.38812(3) 0.0660(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
C1 H1 0.9300 . ?
C1 C2 1.380(5) . ?
C1 C6 1.388(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(4) . ?
C5 C6 1.385(4) . ?
C5 N1 1.414(3) . ?
C6 C7 1.511(3) . ?
C7 C8 1.557(3) . ?
C7 C11 1.540(4) . ?
C7 N2 1.547(3) . ?
C8 H8 0.9800 . ?
C8 C9 1.538(3) . ?
C8 N1 1.480(3) . ?
C9 H9 0.9800 . ?
C9 C10 1.541(3) . ?
C9 C14 1.513(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.547(3) . ?
C10 C12 1.522(3) . ?
C11 H11 0.9800 . ?
C11 C19 1.520(3) . ?
C12 C13 1.484(3) . ?
C12 O7 1.207(3) . ?
C13 C14 1.391(3) . ?
C13 C18 1.386(3) . ?
C14 C15 1.393(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(4) . ?
C17 C18 1.377(3) . ?
C17 N3 1.478(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(4) . ?
C19 C24 1.386(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.368(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.354(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(4) . ?
C25 C30 1.376(4) . ?
C25 S1 1.756(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(6) . ?
C28 C29 1.379(5) . ?
C28 C31 1.514(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.374(5) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
N1 S1 1.640(2) . ?
N2 O3 1.208(3) . ?
N2 O4 1.200(3) . ?
N3 O5 1.219(3) . ?
N3 O6 1.217(3) . ?
O1 S1 1.419(2) . ?
O2 S1 1.425(2) . ?

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
C2 C1 H1 120.7 . . ?
C2 C1 C6 118.5(3) . . ?
C6 C1 H1 120.7 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 121.3 . . ?
C3 C4 C5 117.4(3) . . ?
C5 C4 H4 121.3 . . ?
C4 C5 N1 128.0(3) . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 N1 110.7(2) . . ?
C1 C6 C7 129.5(3) . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 C7 110.1(2) . . ?
C6 C7 C8 103.5(2) . . ?
C6 C7 C11 119.3(2) . . ?
C6 C7 N2 106.67(19) . . ?
C11 C7 C8 106.83(18) . . ?
C11 C7 N2 111.9(2) . . ?
N2 C7 C8 107.88(18) . . ?
C7 C8 H8 111.4 . . ?
C9 C8 C7 105.93(18) . . ?
C9 C8 H8 111.4 . . ?
N1 C8 C7 104.74(18) . . ?
N1 C8 H8 111.4 . . ?
N1 C8 C9 111.72(19) . . ?
C8 C9 H9 109.6 . . ?
C8 C9 C10 107.47(18) . . ?
C10 C9 H9 109.6 . . ?
C14 C9 C8 116.30(19) . . ?
C14 C9 H9 109.6 . . ?
C14 C9 C10 104.03(18) . . ?
C9 C10 H10 111.5 . . ?
C9 C10 C11 106.42(18) . . ?
C11 C10 H10 111.5 . . ?
C12 C10 C9 106.14(17) . . ?
C12 C10 H10 111.5 . . ?
C12 C10 C11 109.53(19) . . ?
C7 C11 C10 103.71(18) . . ?
C7 C11 H11 107.0 . . ?
C10 C11 H11 107.0 . . ?
C19 C11 C7 116.9(2) . . ?
C19 C11 C10 114.6(2) . . ?
C19 C11 H11 107.0 . . ?
C13 C12 C10 107.11(19) . . ?
O7 C12 C10 126.0(2) . . ?
O7 C12 C13 126.8(2) . . ?
C14 C13 C12 109.6(2) . . ?
C18 C13 C12 128.2(2) . . ?
C18 C13 C14 122.2(2) . . ?
C13 C14 C9 111.73(19) . . ?
C13 C14 C15 119.8(2) . . ?
C15 C14 C9 128.5(2) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(2) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 N3 118.3(2) . . ?
C18 C17 C16 123.0(2) . . ?
C18 C17 N3 118.7(2) . . ?
C13 C18 H18 121.8 . . ?
C17 C18 C13 116.5(2) . . ?
C17 C18 H18 121.8 . . ?
C20 C19 C11 122.5(2) . . ?
C20 C19 C24 117.7(3) . . ?
C24 C19 C11 119.9(2) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.2(3) . . ?
C23 C24 H24 119.4 . . ?
C26 C25 S1 119.8(3) . . ?
C30 C25 C26 120.5(3) . . ?
C30 C25 S1 119.6(2) . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.2(4) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 H27 118.6 . . ?
C28 C27 C26 122.8(4) . . ?
C28 C27 H27 118.6 . . ?
C27 C28 C29 117.3(4) . . ?
C27 C28 C31 121.4(4) . . ?
C29 C28 C31 121.4(5) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.8(4) . . ?
C30 C29 H29 119.1 . . ?
C25 C30 H30 120.3 . . ?
C29 C30 C25 119.4(3) . . ?
C29 C30 H30 120.3 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C5 N1 C8 109.9(2) . . ?
C5 N1 S1 123.97(18) . . ?
C8 N1 S1 120.65(16) . . ?
O3 N2 C7 116.4(2) . . ?
O4 N2 C7 120.3(2) . . ?
O4 N2 O3 123.3(2) . . ?
O5 N3 C17 118.3(2) . . ?
O6 N3 C17 118.1(2) . . ?
O6 N3 O5 123.5(2) . . ?
N1 S1 C25 107.55(12) . . ?
O1 S1 C25 109.44(16) . . ?
O1 S1 N1 105.14(12) . . ?
O1 S1 O2 120.67(16) . . ?
O2 S1 C25 107.00(14) . . ?
O2 S1 N1 106.39(14) . . ?

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
C10 H10 O7 0.98 2.56 3.293(3) 131.4 2_655

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 0.0(6) . . . . ?
C1 C6 C7 C8 173.5(3) . . . . ?
C1 C6 C7 C11 55.1(4) . . . . ?
C1 C6 C7 N2 -72.8(3) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
C2 C1 C6 C7 178.7(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C3 C4 C5 N1 178.0(3) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C4 C5 C6 C7 -179.0(2) . . . . ?
C4 C5 N1 C8 -173.7(3) . . . . ?
C4 C5 N1 S1 32.5(4) . . . . ?
C5 C6 C7 C8 -8.3(3) . . . . ?
C5 C6 C7 C11 -126.8(2) . . . . ?
C5 C6 C7 N2 105.4(2) . . . . ?
C5 N1 S1 C25 59.9(2) . . . . ?
C5 N1 S1 O1 176.5(2) . . . . ?
C5 N1 S1 O2 -54.5(2) . . . . ?
C6 C1 C2 C3 -0.4(5) . . . . ?
C6 C5 N1 C8 4.3(3) . . . . ?
C6 C5 N1 S1 -149.5(2) . . . . ?
C6 C7 C8 C9 -107.9(2) . . . . ?
C6 C7 C8 N1 10.3(2) . . . . ?
C6 C7 C11 C10 86.7(2) . . . . ?
C6 C7 C11 C19 -40.5(3) . . . . ?
C6 C7 N2 O3 -61.0(3) . . . . ?
C6 C7 N2 O4 119.0(3) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
C7 C8 C9 C14 -116.0(2) . . . . ?
C7 C8 N1 C5 -9.3(3) . . . . ?
C7 C8 N1 S1 145.54(17) . . . . ?
C7 C11 C19 C20 91.8(3) . . . . ?
C7 C11 C19 C24 -87.5(3) . . . . ?
C8 C7 C11 C10 -30.0(2) . . . . ?
C8 C7 C11 C19 -157.3(2) . . . . ?
C8 C7 N2 O3 49.7(3) . . . . ?
C8 C7 N2 O4 -130.3(3) . . . . ?
C8 C9 C10 C11 -18.8(2) . . . . ?
C8 C9 C10 C12 -135.45(19) . . . . ?
C8 C9 C14 C13 126.3(2) . . . . ?
C8 C9 C14 C15 -54.7(3) . . . . ?
C8 N1 S1 C25 -91.2(2) . . . . ?
C8 N1 S1 O1 25.3(2) . . . . ?
C8 N1 S1 O2 154.4(2) . . . . ?
C9 C8 N1 C5 105.0(2) . . . . ?
C9 C8 N1 S1 -100.2(2) . . . . ?
C9 C10 C11 C7 30.0(2) . . . . ?
C9 C10 C11 C19 158.6(2) . . . . ?
C9 C10 C12 C13 11.1(2) . . . . ?
C9 C10 C12 O7 -170.9(2) . . . . ?
C9 C14 C15 C16 179.6(2) . . . . ?
C10 C9 C14 C13 8.4(2) . . . . ?
C10 C9 C14 C15 -172.7(2) . . . . ?
C10 C11 C19 C20 -29.9(4) . . . . ?
C10 C11 C19 C24 150.8(3) . . . . ?
C10 C12 C13 C14 -6.1(3) . . . . ?
C10 C12 C13 C18 171.6(2) . . . . ?
C11 C7 C8 C9 18.8(2) . . . . ?
C11 C7 C8 N1 137.06(19) . . . . ?
C11 C7 N2 O3 166.9(2) . . . . ?
C11 C7 N2 O4 -13.1(3) . . . . ?
C11 C10 C12 C13 -103.4(2) . . . . ?
C11 C10 C12 O7 74.6(3) . . . . ?
C11 C19 C20 C21 -176.4(4) . . . . ?
C11 C19 C24 C23 174.6(4) . . . . ?
C12 C10 C11 C7 144.33(18) . . . . ?
C12 C10 C11 C19 -87.0(2) . . . . ?
C12 C13 C14 C9 -1.5(3) . . . . ?
C12 C13 C14 C15 179.4(2) . . . . ?
C12 C13 C18 C17 -177.6(2) . . . . ?
C13 C14 C15 C16 -1.5(4) . . . . ?
C14 C9 C10 C11 105.1(2) . . . . ?
C14 C9 C10 C12 -11.6(2) . . . . ?
C14 C13 C18 C17 -0.1(3) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C18 1.4(5) . . . . ?
C15 C16 C17 N3 -176.3(3) . . . . ?
C16 C17 C18 C13 -1.4(4) . . . . ?
C16 C17 N3 O5 -1.6(4) . . . . ?
C16 C17 N3 O6 175.4(3) . . . . ?
C18 C13 C14 C9 -179.4(2) . . . . ?
C18 C13 C14 C15 1.5(4) . . . . ?
C18 C17 N3 O5 -179.5(3) . . . . ?
C18 C17 N3 O6 -2.5(4) . . . . ?
C19 C20 C21 C22 1.0(8) . . . . ?
C20 C19 C24 C23 -4.7(6) . . . . ?
C20 C21 C22 C23 -3.2(9) . . . . ?
C21 C22 C23 C24 1.4(9) . . . . ?
C22 C23 C24 C19 2.6(8) . . . . ?
C24 C19 C20 C21 2.9(6) . . . . ?
C25 C26 C27 C28 -1.0(7) . . . . ?
C26 C25 C30 C29 -0.2(5) . . . . ?
C26 C25 S1 N1 87.9(3) . . . . ?
C26 C25 S1 O1 -25.8(3) . . . . ?
C26 C25 S1 O2 -158.2(3) . . . . ?
C26 C27 C28 C29 0.5(7) . . . . ?
C26 C27 C28 C31 -179.0(5) . . . . ?
C27 C28 C29 C30 0.1(6) . . . . ?
C28 C29 C30 C25 -0.3(6) . . . . ?
C30 C25 C26 C27 0.8(5) . . . . ?
C30 C25 S1 N1 -93.0(3) . . . . ?
C30 C25 S1 O1 153.3(2) . . . . ?
C30 C25 S1 O2 20.9(3) . . . . ?
C31 C28 C29 C30 179.6(5) . . . . ?
N1 C5 C6 C1 -178.8(2) . . . . ?
N1 C5 C6 C7 2.9(3) . . . . ?
N1 C8 C9 C10 -113.4(2) . . . . ?
N1 C8 C9 C14 130.5(2) . . . . ?
N2 C7 C8 C9 139.2(2) . . . . ?
N2 C7 C8 N1 -102.5(2) . . . . ?
N2 C7 C11 C10 -147.89(17) . . . . ?
N2 C7 C11 C19 84.9(2) . . . . ?
N3 C17 C18 C13 176.4(2) . . . . ?
O7 C12 C13 C14 175.9(2) . . . . ?
O7 C12 C13 C18 -6.4(4) . . . . ?
S1 C25 C26 C27 179.9(3) . . . . ?
S1 C25 C30 C29 -179.3(3) . . . . ?

_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 1.169
_oxdiff_exptl_absorpt_empirical_full_min 0.914
