# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_483
_database_code_depnum_ccdc_archive 'CCDC 1910673'
loop_
_audit_author_name
_audit_author_address
'Tiantian Cong'
;East China Normal University
China
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;
_audit_creation_date             2019-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H28 N2 O6 S'
_chemical_formula_sum            'C25 H28 N2 O6 S'
_chemical_formula_weight         484.55
_chemical_absolute_configuration ad
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.45040(10)
_cell_length_b                   8.50540(10)
_cell_length_c                   12.26270(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.4750(10)
_cell_angle_gamma                90
_cell_volume                     1181.23(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22588
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.1880
_cell_measurement_theta_min      3.8020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
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    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27083
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.568
_diffrn_reflns_theta_min         3.903
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  29.00   1.00    1.00    --    0.00 -82.00 145.00   26
  2  ω    -14.00  68.00   1.00    1.00    --    0.00  82.00 -93.00   82
  3  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 -93.00   25
  4  ω     42.00 127.00   1.00    1.00    --   95.80 -82.00 145.00   85
  5  ω    -22.00  12.00   1.00    1.00    --    0.00  57.00-180.00   34
  6  ω     46.00  88.00   1.00    1.00    --    0.00  57.00 -30.00   42
  7  ω     19.00  44.00   1.00    1.00    --    0.00  77.00  60.00   25
  8  ω     28.00  54.00   1.00    1.00    --    0.00  57.00-180.00   26
  9  ω    -18.00  25.00   1.00    1.00    --    0.00  38.00  60.00   43
 10  ω    -15.00  89.00   1.00    1.00    --    0.00  38.00-120.00  104
 11  ω    -23.00  13.00   1.00    1.00    --    0.00  57.00 -30.00   36
 12  ω     35.00  88.00   1.00    1.00    --    0.00  38.00  60.00   53
 13  ω    -26.00  23.00   1.00    1.00    --    0.00 -57.00 -90.00   49
 14  ω    -81.00 -15.00   1.00    1.00    --    0.00 -77.00 -90.00   66
 15  ω    -88.00 -63.00   1.00    1.00    --    0.00 -57.00 -90.00   25
 16  ω     63.00  89.00   1.00    1.00    --    0.00  77.00  60.00   26
 17  ω    -18.00  14.00   1.00    1.00    --    0.00  77.00  60.00   32
 18  ω     96.00 184.00   1.00    1.00    --   95.80  77.00 150.00   88
 19  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 150.00   25
 20  ω     51.00 125.00   1.00    1.00    --   95.80 -77.00 -30.00   74
 21  ω    129.00 161.00   1.00    1.00    --   95.80  79.00  67.36   32
 22  ω     64.00  94.00   1.00    1.00    --   95.80  79.00  67.36   30
 23  ω     10.00  47.00   1.00    1.00    --   95.80 -77.00 -30.00   37
 24  ω    147.00 173.00   1.00    1.00    --   95.80  66.00-168.49   26
 25  ω    105.00 181.00   1.00    1.00    --   95.80  82.00  90.00   76
 26  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  90.00   26
 27  ω     68.00 119.00   1.00    1.00    --   95.80  68.00 -57.63   51
 28  ω    160.00 185.00   1.00    1.00    --   95.80  82.00   0.00   25
 29  ω     67.00 125.00   1.00    1.00    --   95.80 -82.00  60.00   58
 30  ω     66.00  91.00   1.00    1.00    --   95.80  77.00  60.00   25
 31  ω    147.00 173.00   1.00    1.00    --   95.80  77.00  60.00   26
 32  ω     72.00  97.00   1.00    1.00    --   95.80  61.00-180.00   25
 33  ω    107.00 139.00   1.00    1.00    --   95.80  61.00-180.00   32
 34  ω     69.00 103.00   1.00    1.00    --   95.80  65.00  38.04   34
 35  ω     88.00 127.00   1.00    1.00    --   95.80 -82.00-150.00   39
 36  ω     51.00  76.00   1.00    1.00    --   95.80 -82.00-150.00   25
 37  ω     64.00  89.00   1.00    1.00    --   95.80  82.00   0.00   25
 38  ω    123.00 185.00   1.00    1.00    --   95.80  82.00 -60.00   62
 39  ω    108.00 134.00   1.00    1.00    --   95.80  77.00 -30.00   26
 40  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 -30.00   25
 41  ω    117.00 185.00   1.00    1.00    --   95.80  82.00 120.00   68
 42  ω     73.00 183.00   1.00    1.00    --   95.80  54.00-130.83  110
 43  ω    133.00 159.00   1.00    1.00    --   95.80  45.00 120.00   26
 44  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 120.00   26
 45  ω     78.00 135.00   1.00    1.00    --   95.80  45.00  90.00   57
 46  ω     71.00  97.00   1.00    1.00    --   95.80  61.00 -60.00   26
 47  ω     66.00  92.00   1.00    1.00    --   95.80  77.00 -60.00   26
 48  ω     71.00  96.00   1.00    1.00    --   95.80  61.00   0.00   25
 49  ω    157.00 182.00   1.00    1.00    --   95.80  61.00   0.00   25
 50  ω     71.00  96.00   1.00    1.00    --   95.80  61.00 150.00   25
 51  ω     11.00 120.00   1.00    1.00    --   95.80 -61.00  30.00  109
 52  ω    157.00 183.00   1.00    1.00    --   95.80  77.00-150.00   26
 53  ω     75.00 102.00   1.00    1.00    --   95.80  45.00 120.00   27
 54  ω     73.00  99.00   1.00    1.00    --   95.80  61.00  60.00   26
 55  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-120.00   25
 56  ω    127.00 152.00   1.00    1.00    --   95.80  77.00-120.00   25
 57  ω     64.00  90.00   1.00    1.00    --   95.80  82.00-150.00   26
 58  ω     75.00 127.00   1.00    1.00    --   95.80  45.00 -90.00   52
 59  ω    146.00 185.00   1.00    1.00    --   95.80  45.00 -90.00   39
 60  ω     75.00 156.00   1.00    1.00    --   95.80  45.00 -60.00   81
 61  ω     75.00 172.00   1.00    1.00    --   95.80  45.00   0.00   97
 62  ω      8.00  33.00   1.00    1.00    --   95.80 -77.00-180.00   25
 63  ω     57.00 121.00   1.00    1.00    --   95.80 -77.00-180.00   64
 64  ω     75.00 108.00   1.00    1.00    --   95.80  45.00  30.00   33
 65  ω    113.00 139.00   1.00    1.00    --   95.80  45.00  30.00   26
 66  ω    147.00 174.00   1.00    1.00    --   95.80  45.00  30.00   27
 67  ω     65.00  91.00   1.00    1.00    --   95.80  77.00   0.00   26
 68  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-180.00   25
 69  ω    123.00 176.00   1.00    1.00    --   95.80  65.00  38.04   53
 70  ω     65.00  90.00   1.00    1.00    --   95.80  82.00-120.00   25
 71  ω     66.00  92.00   1.00    1.00    --   95.80  77.00-150.00   26
 72  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  30.00   25
 73  ω     65.00  91.00   1.00    1.00    --   95.80  82.00 -60.00   26
 74  ω     69.00 126.00   1.00    1.00    --   95.80  66.00-168.49   57
 75  ω     70.00 109.00   1.00    1.00    --   95.80  65.00 123.88   39
;
_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      -0.0758717000
_diffrn_orient_matrix_UB_12      0.0789097000
_diffrn_orient_matrix_UB_13      -0.0991229000
_diffrn_orient_matrix_UB_21      0.1125773000
_diffrn_orient_matrix_UB_22      0.0426102000
_diffrn_orient_matrix_UB_23      -0.0484660000
_diffrn_orient_matrix_UB_31      -0.0075881000
_diffrn_orient_matrix_UB_32      -0.1574639000
_diffrn_orient_matrix_UB_33      -0.0629038000
_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         0.840
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                4700
_reflns_number_total             4750
_reflns_odcompleteness_completeness 99.96
_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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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         0.306
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 2105 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(13)
_refine_ls_extinction_coef       0.0063(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4750
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.056
_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)+(0.0726P)²+0.1518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1010
_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
2.a Ternary CH refined with riding coordinates:
 C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C12(H12A,H12B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C2(H2), C17(H17), C4(H4), C16(H16), C18(H18), C19(H19),
 C15(H15)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C)
;
_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 0.08218(5) 0.78663(7) 0.97746(4) 0.01635(17) Uani 1 1 d . . . . .
O3 O 0.48132(15) 0.7373(2) 0.89268(15) 0.0205(4) Uani 1 1 d . . . . .
O6 O 0.00263(17) 0.7447(2) 1.05266(15) 0.0241(4) Uani 1 1 d . . . . .
O5 O 0.03696(16) 0.8584(2) 0.87405(15) 0.0222(4) Uani 1 1 d . . . . .
O2 O 0.59831(16) 0.6790(2) 0.72294(15) 0.0206(4) Uani 1 1 d . . . . .
O1 O 0.63969(16) 0.4214(2) 0.70064(17) 0.0247(4) Uani 1 1 d . . . . .
O4 O 0.31192(16) 0.6951(3) 0.66708(15) 0.0259(4) Uani 1 1 d . . . . .
N1 N 0.49915(18) 0.4960(3) 0.80482(17) 0.0160(4) Uani 1 1 d . . . . .
N2 N 0.14862(17) 0.6252(3) 0.94873(16) 0.0151(4) Uani 1 1 d . . . . .
C8 C 0.4445(2) 0.6085(3) 0.8656(2) 0.0156(5) Uani 1 1 d . . . . .
C6 C 0.3353(2) 0.3700(3) 0.85202(19) 0.0157(5) Uani 1 1 d . . . . .
C5 C 0.2575(2) 0.2462(3) 0.8550(2) 0.0183(5) Uani 1 1 d . . . . .
H5 H 0.190323 0.257900 0.888677 0.022 Uiso 1 1 calc R . . . .
C20 C 0.5867(2) 0.5262(3) 0.7377(2) 0.0169(5) Uani 1 1 d . . . . .
C1 C 0.4349(2) 0.3510(3) 0.79978(19) 0.0158(5) Uani 1 1 d . . . . .
C9 C 0.3398(2) 0.5379(3) 1.02585(19) 0.0170(5) Uani 1 1 d . . . . .
H9A H 0.382957 0.448183 1.060001 0.020 Uiso 1 1 calc R . . . .
H9B H 0.377304 0.633735 1.056250 0.020 Uiso 1 1 calc R . . . .
C7 C 0.3335(2) 0.5333(3) 0.89888(19) 0.0146(5) Uani 1 1 d . . . . .
C12 C 0.1503(2) 0.5948(3) 0.74793(19) 0.0171(5) Uani 1 1 d . . . . .
H12A H 0.137279 0.482064 0.744723 0.021 Uiso 1 1 calc R . . . .
H12B H 0.073914 0.645855 0.742089 0.021 Uiso 1 1 calc R . . . .
C25 C 0.1891(3) 0.9147(3) 1.0481(2) 0.0246(6) Uani 1 1 d . . . . .
H25A H 0.152713 1.013258 1.061144 0.037 Uiso 1 1 calc GR . . . .
H25B H 0.250811 0.931933 1.004264 0.037 Uiso 1 1 calc GR . . . .
H25C H 0.221907 0.868477 1.117306 0.037 Uiso 1 1 calc GR . . . .
C11 C 0.2235(2) 0.6372(3) 0.85866(19) 0.0147(5) Uani 1 1 d . . . . .
H11 H 0.249811 0.746437 0.854834 0.018 Uiso 1 1 calc R . . . .
C3 C 0.3833(2) 0.0846(3) 0.7578(2) 0.0196(5) Uani 1 1 d . . . . .
H3 H 0.399047 -0.012037 0.727598 0.024 Uiso 1 1 calc R . . . .
C2 C 0.4616(2) 0.2094(3) 0.7536(2) 0.0179(5) Uani 1 1 d . . . . .
H2 H 0.529398 0.197762 0.720969 0.021 Uiso 1 1 calc R . . . .
C17 C 0.0232(2) 0.6308(4) 0.3228(2) 0.0228(5) Uani 1 1 d . . . . .
H17 H -0.016488 0.627364 0.250981 0.027 Uiso 1 1 calc R . . . .
C4 C 0.2816(2) 0.1031(3) 0.8066(2) 0.0192(5) Uani 1 1 d . . . . .
H4 H 0.229324 0.019561 0.806945 0.023 Uiso 1 1 calc R . . . .
C10 C 0.2106(2) 0.5321(3) 1.0424(2) 0.0172(5) Uani 1 1 d . . . . .
H10A H 0.181899 0.424618 1.040051 0.021 Uiso 1 1 calc R . . . .
H10B H 0.199790 0.578670 1.112456 0.021 Uiso 1 1 calc R . . . .
C14 C 0.1429(2) 0.6384(3) 0.53819(19) 0.0166(5) Uani 1 1 d . . . . .
C13 C 0.2110(2) 0.6444(3) 0.6519(2) 0.0170(5) Uani 1 1 d . . . . .
C16 C -0.0179(3) 0.5437(4) 0.4052(2) 0.0271(6) Uani 1 1 d . . . . .
H16 H -0.085207 0.482030 0.388307 0.032 Uiso 1 1 calc R . . . .
C18 C 0.1239(2) 0.7230(3) 0.3481(2) 0.0206(5) Uani 1 1 d . . . . .
H18 H 0.150896 0.782637 0.293418 0.025 Uiso 1 1 calc R . . . .
C19 C 0.1842(2) 0.7260(3) 0.4553(2) 0.0187(5) Uani 1 1 d . . . . .
H19 H 0.252167 0.786559 0.471769 0.022 Uiso 1 1 calc R . . . .
C15 C 0.0408(2) 0.5483(4) 0.5126(2) 0.0235(6) Uani 1 1 d . . . . .
H15 H 0.011925 0.491264 0.567589 0.028 Uiso 1 1 calc R . . . .
C21 C 0.6760(2) 0.7384(3) 0.6452(2) 0.0200(5) Uani 1 1 d . . . . .
C24 C 0.8037(2) 0.7028(4) 0.6899(3) 0.0337(7) Uani 1 1 d . . . . .
H24A H 0.820467 0.736705 0.765241 0.051 Uiso 1 1 calc GR . . . .
H24B H 0.854359 0.757377 0.646788 0.051 Uiso 1 1 calc GR . . . .
H24C H 0.817240 0.591682 0.685952 0.051 Uiso 1 1 calc GR . . . .
C22 C 0.6511(3) 0.9128(4) 0.6460(3) 0.0291(6) Uani 1 1 d . . . . .
H22A H 0.568383 0.930699 0.622737 0.044 Uiso 1 1 calc GR . . . .
H22B H 0.695857 0.965289 0.596608 0.044 Uiso 1 1 calc GR . . . .
H22C H 0.673099 0.953126 0.719295 0.044 Uiso 1 1 calc GR . . . .
C23 C 0.6367(3) 0.6713(4) 0.5310(2) 0.0357(7) Uani 1 1 d . . . . .
H23A H 0.654571 0.561011 0.530949 0.054 Uiso 1 1 calc GR . . . .
H23B H 0.677424 0.724230 0.478582 0.054 Uiso 1 1 calc GR . . . .
H23C H 0.553126 0.686129 0.511141 0.054 Uiso 1 1 calc GR . . . .


_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 O6 1.4336(17) . ?
S1 O5 1.4337(19) . ?
S1 N2 1.633(2) . ?
S1 C25 1.767(3) . ?
O3 C8 1.202(3) . ?
O2 C20 1.321(3) . ?
O2 C21 1.485(3) . ?
O1 C20 1.204(3) . ?
O4 C13 1.222(3) . ?
N1 C8 1.414(3) . ?
N1 C20 1.412(3) . ?
N1 C1 1.433(3) . ?
N2 C11 1.498(3) . ?
N2 C10 1.487(3) . ?
C8 C7 1.532(3) . ?
C6 C5 1.383(4) . ?
C6 C1 1.398(3) . ?
C6 C7 1.505(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.400(4) . ?
C1 C2 1.384(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C7 1.548(3) . ?
C9 C10 1.524(3) . ?
C7 C11 1.557(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.530(3) . ?
C12 C13 1.513(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C11 H11 0.9800 . ?
C3 H3 0.9300 . ?
C3 C2 1.395(4) . ?
C3 C4 1.394(4) . ?
C2 H2 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.389(4) . ?
C17 C18 1.391(4) . ?
C4 H4 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C14 C13 1.494(3) . ?
C14 C19 1.398(3) . ?
C14 C15 1.395(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.388(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(3) . ?
C19 H19 0.9300 . ?
C15 H15 0.9300 . ?
C21 C24 1.514(4) . ?
C21 C22 1.510(4) . ?
C21 C23 1.519(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
O6 S1 O5 119.61(11) . . ?
O6 S1 N2 106.86(11) . . ?
O6 S1 C25 107.33(13) . . ?
O5 S1 N2 106.64(11) . . ?
O5 S1 C25 107.75(13) . . ?
N2 S1 C25 108.23(13) . . ?
C20 O2 C21 120.3(2) . . ?
C8 N1 C1 109.96(19) . . ?
C20 N1 C8 126.3(2) . . ?
C20 N1 C1 122.4(2) . . ?
C11 N2 S1 115.92(17) . . ?
C10 N2 S1 117.75(16) . . ?
C10 N2 C11 110.25(18) . . ?
O3 C8 N1 126.7(2) . . ?
O3 C8 C7 125.3(2) . . ?
N1 C8 C7 107.9(2) . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 C7 130.3(2) . . ?
C1 C6 C7 109.9(2) . . ?
C6 C5 H5 120.6 . . ?
C6 C5 C4 118.8(2) . . ?
C4 C5 H5 120.6 . . ?
O2 C20 N1 110.6(2) . . ?
O1 C20 O2 127.6(2) . . ?
O1 C20 N1 121.7(2) . . ?
C6 C1 N1 109.2(2) . . ?
C2 C1 N1 128.6(2) . . ?
C2 C1 C6 122.1(2) . . ?
H9A C9 H9B 109.1 . . ?
C7 C9 H9A 111.1 . . ?
C7 C9 H9B 111.1 . . ?
C10 C9 H9A 111.1 . . ?
C10 C9 H9B 111.1 . . ?
C10 C9 C7 103.36(19) . . ?
C8 C7 C9 109.87(19) . . ?
C8 C7 C11 110.1(2) . . ?
C6 C7 C8 103.0(2) . . ?
C6 C7 C9 113.9(2) . . ?
C6 C7 C11 117.3(2) . . ?
C9 C7 C11 102.72(18) . . ?
H12A C12 H12B 107.9 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C13 C12 C11 111.8(2) . . ?
S1 C25 H25A 109.5 . . ?
S1 C25 H25B 109.5 . . ?
S1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C11 C7 104.58(18) . . ?
N2 C11 C12 109.88(19) . . ?
N2 C11 H11 108.2 . . ?
C7 C11 H11 108.2 . . ?
C12 C11 C7 117.3(2) . . ?
C12 C11 H11 108.2 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C1 C2 C3 117.7(2) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(2) . . ?
C18 C17 H17 120.1 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4 119.7 . . ?
N2 C10 C9 103.98(18) . . ?
N2 C10 H10A 111.0 . . ?
N2 C10 H10B 111.0 . . ?
C9 C10 H10A 111.0 . . ?
C9 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
C19 C14 C13 118.3(2) . . ?
C15 C14 C13 122.2(2) . . ?
C15 C14 C19 119.4(2) . . ?
O4 C13 C12 120.8(2) . . ?
O4 C13 C14 120.4(2) . . ?
C14 C13 C12 118.7(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(2) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
O2 C21 C24 109.7(2) . . ?
O2 C21 C22 101.4(2) . . ?
O2 C21 C23 109.8(2) . . ?
C24 C21 C23 113.4(3) . . ?
C22 C21 C24 111.6(3) . . ?
C22 C21 C23 110.2(3) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_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 4.350
_oxdiff_exptl_absorpt_empirical_full_min 0.324
