# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1114
_database_code_depnum_ccdc_archive 'CCDC 1981382'
loop_
_audit_author_name
_audit_author_address
'Junliang Zhang'
;East China Normal University
China
;
_audit_update_record             
;
2020-02-02 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
_audit_creation_date             2019-12-10
_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         'C25 H23 N O5 S'
_chemical_formula_sum            'C25 H23 N O5 S'
_chemical_formula_weight         449.50
_chemical_absolute_configuration unk
_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                   5.91430(10)
_cell_length_b                   12.5172(3)
_cell_length_c                   14.5829(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.421(2)
_cell_angle_gamma                90
_cell_volume                     1070.54(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13639
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.2160
_cell_measurement_theta_min      4.6380
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.671
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13267
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20571
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.050
_diffrn_reflns_theta_max         67.050
_diffrn_reflns_theta_min         3.056
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  88.00   1.00    1.00    --    0.00  57.00  30.00   95
  2  ω    -20.00  16.00   1.00    1.00    --    0.00  57.00-150.00   36
  3  ω     38.00  64.00   1.00    1.00    --    0.00  38.00  30.00   26
  4  ω     16.00  89.00   1.00    1.00    --    0.00  57.00 -90.00   73
  5  ω    -23.00  12.00   1.00    1.00    --    0.00  57.00 -90.00   35
  6  ω    -23.00  53.00   1.00    1.00    --    0.00  19.00  90.00   76
  7  ω     23.00  59.00   1.00    1.00    --    0.00  57.00-150.00   36
  8  ω    -18.00  18.00   1.00    1.00    --    0.00  38.00  30.00   36
  9  ω      5.00  71.00   1.00    1.00    --    0.00  38.00 -30.00   66
 10  ω    -19.00  57.00   1.00    1.00    --    0.00  57.00 150.00   76
 11  ω    125.00 185.00   1.00    1.00    --   95.80  68.00 -31.97   60
 12  ω     65.00  91.00   1.00    1.00    --   95.80  78.00  25.77   26
 13  ω    121.00 172.00   1.00    1.00    --   95.80  78.00  25.77   51
 14  ω     75.00 143.00   1.00    1.00    --   95.80  45.00-180.00   68
 15  ω    110.00 185.00   1.00    1.00    --   95.80  80.00 138.88   75
 16  ω     70.00  96.00   1.00    1.00    --   95.80  68.00 -31.97   26
 17  ω     67.00  93.00   1.00    1.00    --   95.80  71.00  86.65   26
 18  ω     64.00  90.00   1.00    1.00    --   95.80  80.00 138.88   26
 19  ω     64.00  90.00   1.00    1.00    --   95.80  82.00 -30.00   26
 20  ω     79.00 127.00   1.00    1.00    --   95.80 -82.00 150.00   48
 21  ω     71.00  97.00   1.00    1.00    --   95.80  61.00-180.00   26
 22  ω     65.00  97.00   1.00    1.00    --   95.80  77.00 120.00   32
 23  ω     75.00 185.00   1.00    1.00    --   95.80  45.00-120.00  110
 24  ω     15.00 126.00   1.00    1.00    --   95.80 -82.00  30.00  111
 25  ω     64.00  90.00   1.00    1.00    --   95.80  82.00   0.00   26
 26  ω    136.00 162.00   1.00    1.00    --   95.80  82.00   0.00   26
 27  ω     64.00  90.00   1.00    1.00    --   95.80  82.00 -90.00   26
 28  ω     43.00  68.00   1.00    1.00    --   95.80 -82.00-150.00   25
 29  ω     86.00 127.00   1.00    1.00    --   95.80 -82.00-150.00   41
 30  ω    137.00 164.00   1.00    1.00    --   95.80  76.00  51.51   27
 31  ω     65.00  91.00   1.00    1.00    --   95.80  76.00 133.57   26
 32  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -60.00   26
 33  ω     75.00 118.00   1.00    1.00    --   95.80  45.00 -30.00   43
 34  ω     65.00  91.00   1.00    1.00    --   95.80  77.00-150.00   26
 35  ω     65.00 106.00   1.00    1.00    --   95.80  76.00  51.51   41
 36  ω     94.00 185.00   1.00    1.00    --   95.80  82.00  90.00   91
 37  ω    155.00 185.00   1.00    1.00    --   95.80  45.00 -30.00   30
 38  ω     63.00  88.00   1.00    1.00    --   95.80  82.00  90.00   25
 39  ω     39.00 125.00   1.00    1.00    --   95.80 -82.00 -60.00   86
 40  ω     65.00  91.00   1.00    1.00    --   95.80  77.00-180.00   26
 41  ω     75.00 185.00   1.00    1.00    --   95.80  45.00  60.00  110
 42  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -90.00   26
 43  ω     71.00  97.00   1.00    1.00    --   95.80  61.00 150.00   26
 44  ω     75.00 183.00   1.00    1.00    --   95.80  45.00-150.00  108
 45  ω     75.00 103.00   1.00    1.00    --   95.80  45.00  30.00   28
 46  ω     64.00 126.00   1.00    1.00    --   95.80 -77.00  60.00   62
 47  ω     71.00 105.00   1.00    1.00    --   95.80  61.00 -90.00   34
 48  ω    125.00 183.00   1.00    1.00    --   95.80  61.00 -90.00   58
 49  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-120.00   25
 50  ω     65.00 128.00   1.00    1.00    --   95.80  77.00 -30.00   63
 51  ω     65.00  90.00   1.00    1.00    --   95.80  77.00   0.00   25
 52  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  30.00   26
 53  ω     34.00  59.00   1.00    1.00    --   95.80 -77.00  60.00   25
 54  ω     38.00 127.00   1.00    1.00    --   95.80 -82.00 120.00   89
 55  ω     68.00  94.00   1.00    1.00    --   95.80  69.00   4.23   26
 56  ω    131.00 157.00   1.00    1.00    --   95.80  71.00  86.65   26
 57  ω    134.00 177.00   1.00    1.00    --   95.80  51.00 -58.52   43
 58  ω     71.00  97.00   1.00    1.00    --   95.80  61.00-120.00   26
 59  ω     71.00 123.00   1.00    1.00    --   95.80  61.00  90.00   52
 60  ω     66.00 116.00   1.00    1.00    --   95.80  77.00  60.00   50
 61  ω     74.00 108.00   1.00    1.00    --   95.80  51.00 -58.52   34
;
_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      0.2612602000
_diffrn_orient_matrix_UB_12      0.0004696000
_diffrn_orient_matrix_UB_13      0.0247260000
_diffrn_orient_matrix_UB_21      0.0247815000
_diffrn_orient_matrix_UB_22      0.0513311000
_diffrn_orient_matrix_UB_23      -0.0941722000
_diffrn_orient_matrix_UB_31      -0.0124098000
_diffrn_orient_matrix_UB_32      0.1119236000
_diffrn_orient_matrix_UB_33      0.0430371000
_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         0.875
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                3642
_reflns_number_total             3747
_reflns_odcompleteness_completeness 100.00
_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         0.455
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 1620 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3747
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.050
_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)+(0.1164P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1417
_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:
 C13(H13), C15(H15), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C18(H18),
 C19(H19), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_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 0.50899(15) 0.33082(8) 0.63956(6) 0.0157(3) Uani 1 1 d . . . . .
O1 O 0.4103(5) 0.2462(3) 0.58209(19) 0.0222(7) Uani 1 1 d . . . . .
O2 O 0.7506(5) 0.3490(3) 0.65010(19) 0.0212(7) Uani 1 1 d . . . . .
O3 O 0.1917(5) 0.4180(2) 0.44416(18) 0.0172(6) Uani 1 1 d . . . . .
O4 O -0.0630(5) 0.4709(3) -0.0396(2) 0.0269(7) Uani 1 1 d . . . . .
O5 O 0.2629(5) 0.5628(3) -0.03407(19) 0.0227(7) Uani 1 1 d . . . . .
N1 N 0.3873(6) 0.4408(3) 0.5970(2) 0.0160(7) Uani 1 1 d . . . . .
C1 C 0.2198(7) 0.2669(3) 0.7597(3) 0.0166(8) Uani 1 1 d . . . . .
H1 H 0.119063 0.249981 0.707412 0.020 Uiso 1 1 calc R . . . .
C2 C 0.1613(7) 0.2464(4) 0.8467(3) 0.0183(8) Uani 1 1 d . . . . .
H2 H 0.020697 0.215481 0.852251 0.022 Uiso 1 1 calc R . . . .
C3 C 0.3096(7) 0.2712(3) 0.9267(3) 0.0181(8) Uani 1 1 d . . . . .
C4 C 0.5173(7) 0.3203(4) 0.9156(3) 0.0194(8) Uani 1 1 d . . . . .
H4 H 0.616208 0.339379 0.967840 0.023 Uiso 1 1 calc R . . . .
C5 C 0.5789(6) 0.3410(3) 0.8292(3) 0.0178(8) Uani 1 1 d . . . . .
H5 H 0.718109 0.373213 0.823488 0.021 Uiso 1 1 calc R . . . .
C6 C 0.4305(6) 0.3132(3) 0.7505(3) 0.0159(8) Uani 1 1 d . . . . .
C7 C 0.4308(7) 0.5443(3) 0.6364(3) 0.0166(8) Uani 1 1 d . . . . .
C8 C 0.6242(7) 0.5802(4) 0.6918(3) 0.0192(9) Uani 1 1 d . . . . .
H8 H 0.745525 0.534705 0.710848 0.023 Uiso 1 1 calc R . . . .
C9 C 0.6286(8) 0.6884(4) 0.7180(3) 0.0230(9) Uani 1 1 d . . . . .
H9 H 0.756239 0.715384 0.754642 0.028 Uiso 1 1 calc R . . . .
C10 C 0.4465(8) 0.7554(4) 0.6903(3) 0.0256(9) Uani 1 1 d . . . . .
H10 H 0.452355 0.826333 0.709297 0.031 Uiso 1 1 calc R . . . .
C11 C 0.2556(8) 0.7180(4) 0.6345(3) 0.0238(10) Uani 1 1 d . . . . .
H11 H 0.134581 0.763566 0.615201 0.029 Uiso 1 1 calc R . . . .
C12 C 0.2473(7) 0.6109(4) 0.6075(3) 0.0175(8) Uani 1 1 d . . . . .
C13 C 0.0708(7) 0.5541(4) 0.5425(3) 0.0188(9) Uani 1 1 d . . . . .
H13 H -0.079640 0.555895 0.563794 0.023 Uiso 1 1 calc R . . . .
C14 C 0.0621(7) 0.5928(4) 0.4418(3) 0.0195(9) Uani 1 1 d . . . . .
H14A H -0.089013 0.583740 0.407961 0.023 Uiso 1 1 calc R . . . .
H14B H 0.106450 0.667236 0.439194 0.023 Uiso 1 1 calc R . . . .
C15 C 0.2340(7) 0.5204(3) 0.4042(3) 0.0167(9) Uani 1 1 d . . . . .
H15 H 0.388921 0.544166 0.427036 0.020 Uiso 1 1 calc R . . . .
C16 C 0.1635(7) 0.4379(3) 0.5373(3) 0.0168(8) Uani 1 1 d . . . . .
H16 H 0.060153 0.385840 0.560086 0.020 Uiso 1 1 calc R . . . .
C17 C 0.2077(7) 0.5105(3) 0.3002(3) 0.0174(8) Uani 1 1 d . . . . .
C18 C 0.3759(7) 0.5505(3) 0.2517(3) 0.0171(8) Uani 1 1 d . . . . .
H18 H 0.508457 0.578808 0.283836 0.020 Uiso 1 1 calc R . . . .
C19 C 0.3484(7) 0.5489(3) 0.1549(3) 0.0166(8) Uani 1 1 d . . . . .
H19 H 0.462129 0.575751 0.122866 0.020 Uiso 1 1 calc R . . . .
C20 C 0.1501(7) 0.5070(3) 0.1072(3) 0.0166(8) Uani 1 1 d . . . . .
C21 C -0.0159(7) 0.4634(4) 0.1556(3) 0.0202(9) Uani 1 1 d . . . . .
H21 H -0.146144 0.432871 0.123542 0.024 Uiso 1 1 calc R . . . .
C22 C 0.0124(7) 0.4653(3) 0.2520(3) 0.0197(9) Uani 1 1 d . . . . .
H22 H -0.099131 0.436394 0.284064 0.024 Uiso 1 1 calc R . . . .
C23 C 0.1023(7) 0.5091(4) 0.0041(3) 0.0186(8) Uani 1 1 d . . . . .
C24 C 0.2212(8) 0.5701(4) -0.1340(3) 0.0284(10) Uani 1 1 d . . . . .
H24A H 0.214807 0.499638 -0.160067 0.043 Uiso 1 1 calc GR . . . .
H24B H 0.342304 0.609670 -0.156092 0.043 Uiso 1 1 calc GR . . . .
H24C H 0.078874 0.606001 -0.151930 0.043 Uiso 1 1 calc GR . . . .
C25 C 0.2499(8) 0.2426(4) 1.0206(3) 0.0254(10) Uani 1 1 d . . . . .
H25A H 0.087824 0.247248 1.020250 0.038 Uiso 1 1 calc GR . . . .
H25B H 0.324230 0.291222 1.065686 0.038 Uiso 1 1 calc GR . . . .
H25C H 0.299622 0.171024 1.035866 0.038 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 O1 1.428(3) . ?
S1 O2 1.436(3) . ?
S1 N1 1.638(3) . ?
S1 C6 1.753(4) . ?
O3 C15 1.443(5) . ?
O3 C16 1.412(4) . ?
O4 C23 1.196(5) . ?
O5 C23 1.342(5) . ?
O5 C24 1.449(5) . ?
N1 C7 1.428(5) . ?
N1 C16 1.488(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.381(6) . ?
C1 C6 1.396(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.401(6) . ?
C3 C4 1.401(6) . ?
C3 C25 1.500(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(5) . ?
C7 C8 1.387(6) . ?
C7 C12 1.390(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.406(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(7) . ?
C12 C13 1.496(6) . ?
C13 H13 0.9800 . ?
C13 C14 1.541(5) . ?
C13 C16 1.560(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.517(6) . ?
C15 H15 0.9800 . ?
C15 C17 1.509(5) . ?
C16 H16 0.9800 . ?
C17 C18 1.387(6) . ?
C17 C22 1.392(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.400(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(6) . ?
C20 C21 1.393(6) . ?
C20 C23 1.492(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.394(6) . ?
C22 H22 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
O1 S1 O2 120.41(18) . . ?
O1 S1 N1 105.96(17) . . ?
O1 S1 C6 108.12(19) . . ?
O2 S1 N1 106.84(18) . . ?
O2 S1 C6 107.45(17) . . ?
N1 S1 C6 107.44(18) . . ?
C16 O3 C15 106.2(3) . . ?
C23 O5 C24 114.3(3) . . ?
C7 N1 S1 124.3(3) . . ?
C7 N1 C16 111.0(3) . . ?
C16 N1 S1 121.0(3) . . ?
C2 C1 H1 120.0 . . ?
C2 C1 C6 119.9(4) . . ?
C6 C1 H1 120.0 . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.3(4) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C4 117.7(4) . . ?
C2 C3 C25 120.8(4) . . ?
C4 C3 C25 121.5(4) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(4) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 S1 119.2(3) . . ?
C1 C6 C5 119.9(4) . . ?
C5 C6 S1 120.9(3) . . ?
C8 C7 N1 128.3(4) . . ?
C8 C7 C12 122.4(4) . . ?
C12 C7 N1 109.2(3) . . ?
C7 C8 H8 121.5 . . ?
C7 C8 C9 117.1(4) . . ?
C9 C8 H8 121.5 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.1(4) . . ?
C12 C11 H11 120.5 . . ?
C7 C12 C11 119.5(4) . . ?
C7 C12 C13 111.2(4) . . ?
C11 C12 C13 129.1(4) . . ?
C12 C13 H13 112.1 . . ?
C12 C13 C14 112.9(4) . . ?
C12 C13 C16 104.6(3) . . ?
C14 C13 H13 112.1 . . ?
C14 C13 C16 102.5(3) . . ?
C16 C13 H13 112.1 . . ?
C13 C14 H14A 111.3 . . ?
C13 C14 H14B 111.3 . . ?
H14A C14 H14B 109.2 . . ?
C15 C14 C13 102.4(3) . . ?
C15 C14 H14A 111.3 . . ?
C15 C14 H14B 111.3 . . ?
O3 C15 C14 103.1(3) . . ?
O3 C15 H15 109.7 . . ?
O3 C15 C17 109.4(3) . . ?
C14 C15 H15 109.7 . . ?
C17 C15 C14 115.2(3) . . ?
C17 C15 H15 109.7 . . ?
O3 C16 N1 111.1(3) . . ?
O3 C16 C13 107.3(3) . . ?
O3 C16 H16 111.4 . . ?
N1 C16 C13 103.9(3) . . ?
N1 C16 H16 111.4 . . ?
C13 C16 H16 111.4 . . ?
C18 C17 C15 119.7(4) . . ?
C18 C17 C22 119.5(4) . . ?
C22 C17 C15 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 119.9(4) . . ?
C19 C20 C23 122.4(4) . . ?
C21 C20 C23 117.6(4) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(4) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 120.0(4) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
O4 C23 O5 123.6(4) . . ?
O4 C23 C20 124.4(4) . . ?
O5 C23 C20 112.0(3) . . ?
O5 C24 H24A 109.5 . . ?
O5 C24 H24B 109.5 . . ?
O5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C25 H25A 109.5 . . ?
C3 C25 H25B 109.5 . . ?
C3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 3.234
_oxdiff_exptl_absorpt_empirical_full_min 0.352
####################################################################### 
# 
# 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_815
_database_code_depnum_ccdc_archive 'CCDC 1981384'
loop_
_audit_author_name
_audit_author_address
'Junliang Zhang'
;East China Normal University
China
;
_audit_update_record             
;
2020-02-02 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
_audit_creation_date             2019-05-13
_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         '2(C17 H17 N O3 S)'
_chemical_formula_sum            'C34 H34 N2 O6 S2'
_chemical_formula_weight         630.75
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.90430(10)
_cell_length_b                   10.79480(10)
_cell_length_c                   31.6319(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3040.46(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39460
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      74.2070
_cell_measurement_theta_min      4.3100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.998
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23950
_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    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            75990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.528
_diffrn_reflns_theta_min         4.328
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00  74.00   1.00    1.00    --    0.00  38.00  60.00   44
  2  ω    -19.00  82.00   1.00    1.00    --    0.00  38.00-150.00  101
  3  ω     60.00  88.00   1.00    1.00    --    0.00  77.00 -30.00   28
  4  ω    -26.00  20.00   1.00    1.00    --    0.00 -19.00 -60.00   46
  5  ω    -71.00 -45.00   1.00    1.00    --    0.00 -19.00 -60.00   26
  6  ω    -14.00  26.00   1.00    1.00    --    0.00  38.00  60.00   40
  7  ω    -17.00  56.00   1.00    1.00    --    0.00  38.00 -30.00   73
  8  ω    -28.00  -3.00   1.00    1.00    --    0.00  77.00 -30.00   25
  9  ω    -30.00  87.00   1.00    1.00    --    0.00  82.00 -90.00  117
 10  ω    -73.00 -33.00   1.00    1.00    --    0.00 -57.00 -60.00   40
 11  ω    -16.00  21.00   1.00    1.00    --    0.00 -57.00 -60.00   37
 12  ω    -13.00  79.00   1.00    1.00    --    0.00  38.00 120.00   92
 13  ω     24.00  49.00   1.00    1.00    --    0.00  77.00 -30.00   25
 14  ω     63.00  88.00   1.00    1.00    --   95.80  81.00 136.93   25
 15  ω     72.00 180.00   1.00    1.00    --   95.80  57.00 -44.20  108
 16  ω    152.00 178.00   1.00    1.00    --   95.80  78.00  52.49   26
 17  ω     71.00 163.00   1.00    1.00    --   95.80  58.00-103.70   92
 18  ω    132.00 185.00   1.00    1.00    --   95.80  79.00-156.68   53
 19  ω     65.00  96.00   1.00    1.00    --   95.80  78.00  52.49   31
 20  ω     75.00 121.00   1.00    1.00    --   95.80  45.00 170.13   46
 21  ω     31.00 107.00   1.00    1.00    --   95.80 -82.00  60.00   76
 22  ω     64.00  89.00   1.00    1.00    --   95.80  79.00-156.68   25
 23  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-180.00   25
 24  ω     63.00  98.00   1.00    1.00    --   95.80  82.00  30.00   35
 25  ω    102.00 128.00   1.00    1.00    --   95.80  82.00  30.00   26
 26  ω     65.00  90.00   1.00    1.00    --   95.80  77.00   0.00   25
 27  ω    118.00 185.00   1.00    1.00    --   95.80  77.00   0.00   67
 28  ω     63.00  88.00   1.00    1.00    --   95.80  82.00  60.00   25
 29  ω    105.00 184.00   1.00    1.00    --   95.80  82.00  60.00   79
 30  ω     63.00  89.00   1.00    1.00    --   95.80  82.00-120.00   26
 31  ω      6.00 128.00   1.00    1.00    --   95.80 -82.00 120.00  122
 32  ω     64.00 127.00   1.00    1.00    --   95.80 -82.00 -90.00   63
 33  ω    146.00 172.00   1.00    1.00    --   95.80  79.00 -40.56   26
 34  ω    153.00 184.00   1.00    1.00    --   95.80  70.00  90.93   31
 35  ω    117.00 183.00   1.00    1.00    --   95.80  82.00 150.00   66
 36  ω     63.00  93.00   1.00    1.00    --   95.80  82.00 150.00   30
 37  ω     11.00  58.00   1.00    1.00    --   95.80 -82.00 -90.00   47
 38  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 -90.00   25
 39  ω     71.00 108.00   1.00    1.00    --   95.80  61.00-150.00   37
 40  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  90.00   26
 41  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-120.00   25
 42  ω     65.00 167.00   1.00    1.00    --   95.80  77.00 -30.00  102
 43  ω     52.00  78.00   1.00    1.00    --   95.80 -82.00 -30.00   26
 44  ω     18.00 120.00   1.00    1.00    --   95.80 -61.00 120.00  102
 45  ω     64.00 113.00   1.00    1.00    --   95.80  79.00 -40.56   49
 46  ω     71.00 123.00   1.00    1.00    --   95.80  61.00-120.00   52
 47  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  30.00   25
 48  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 120.00   26
 49  ω     75.00 156.00   1.00    1.00    --   95.80  45.00-150.00   81
 50  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -90.00   26
 51  ω     63.00  88.00   1.00    1.00    --   95.80  82.00   0.00   25
 52  ω    119.00 144.00   1.00    1.00    --   95.80  82.00   0.00   25
 53  ω     75.00 101.00   1.00    1.00    --   95.80  61.00  90.00   26
 54  ω    114.00 181.00   1.00    1.00    --   95.80  61.00  90.00   67
 55  ω    113.00 138.00   1.00    1.00    --   95.80  77.00 120.00   25
 56  ω     75.00 100.00   1.00    1.00    --   95.80  45.00  30.00   25
 57  ω     75.00 103.00   1.00    1.00    --   95.80  45.00  90.00   28
 58  ω     63.00  88.00   1.00    1.00    --   95.80  82.00  90.00   25
 59  ω     63.00  89.00   1.00    1.00    --   95.80  81.00 -57.09   26
 60  ω     71.00  97.00   1.00    1.00    --   95.80  59.00 134.30   26
 61  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 -30.00   26
 62  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 -60.00   25
 63  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 120.00   25
 64  ω    140.00 174.00   1.00    1.00    --   95.80  45.00 120.00   34
 65  ω     76.00 103.00   1.00    1.00    --   95.80  45.00 120.00   27
 66  ω    103.00 128.00   1.00    1.00    --   95.80  82.00-120.00   25
 67  ω    120.00 185.00   1.00    1.00    --   95.80  81.00 136.93   65
 68  ω     93.00 119.00   1.00    1.00    --   95.80 -82.00-180.00   26
 69  ω     75.00 114.00   1.00    1.00    --   95.80  45.00 -60.00   39
 70  ω     68.00 167.00   1.00    1.00    --   95.80  69.00  25.48   99
 71  ω     68.00  93.00   1.00    1.00    --   95.80  70.00  90.93   25
 72  ω    130.00 165.00   1.00    1.00    --   95.80  44.00-163.69   35
 73  ω     82.00 111.00   1.00    1.00    --   95.80 -82.00 -30.00   29
 74  ω     76.00 102.00   1.00    1.00    --   95.80  44.00-163.69   26
;
_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      -0.0112666000
_diffrn_orient_matrix_UB_12      0.0916480000
_diffrn_orient_matrix_UB_13      0.0371948000
_diffrn_orient_matrix_UB_21      0.0000644000
_diffrn_orient_matrix_UB_22      -0.1092103000
_diffrn_orient_matrix_UB_23      0.0313264000
_diffrn_orient_matrix_UB_31      0.1727098000
_diffrn_orient_matrix_UB_32      0.0060697000
_diffrn_orient_matrix_UB_33      0.0024052000
_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         0.758
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                6061
_reflns_number_total             6165
_reflns_odcompleteness_completeness 99.81
_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         0.180
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 2534 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+0.9283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0751
_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:
 C7(H7), C8(H8), C24(H24), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C25(H25A,H25B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C15(H15), C16(H16),
 C19(H19), C20(H20), C21(H21), C22(H22), C29(H29), C30(H30), C32(H32), C33(H33)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C)
;
_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 -0.29512(6) 0.47038(5) 0.53635(2) 0.02276(13) Uani 1 1 d . . . . .
O1 O 0.0365(2) 0.43288(15) 0.49807(5) 0.0281(4) Uani 1 1 d . . . . .
O2 O -0.3149(2) 0.40020(16) 0.49840(5) 0.0287(4) Uani 1 1 d . . . . .
O3 O -0.4167(2) 0.54257(16) 0.55291(5) 0.0286(4) Uani 1 1 d . . . . .
N1 N -0.1575(2) 0.56679(18) 0.52608(6) 0.0240(4) Uani 1 1 d . . . . .
C1 C -0.1046(3) 0.6611(2) 0.55374(7) 0.0219(5) Uani 1 1 d . . . . .
C2 C -0.1657(3) 0.7030(2) 0.59163(7) 0.0254(5) Uani 1 1 d . . . . .
H2 H -0.252092 0.667571 0.602889 0.030 Uiso 1 1 calc R . . . .
C3 C -0.0926(3) 0.7998(2) 0.61197(7) 0.0276(5) Uani 1 1 d . . . . .
H3 H -0.130350 0.828989 0.637512 0.033 Uiso 1 1 calc R . . . .
C4 C 0.0355(3) 0.8540(2) 0.59505(8) 0.0284(5) Uani 1 1 d . . . . .
H4 H 0.082175 0.918947 0.609232 0.034 Uiso 1 1 calc R . . . .
C5 C 0.0944(3) 0.8114(2) 0.55683(8) 0.0274(5) Uani 1 1 d . . . . .
H5 H 0.179893 0.847655 0.545303 0.033 Uiso 1 1 calc R . . . .
C6 C 0.0236(3) 0.7144(2) 0.53638(7) 0.0226(5) Uani 1 1 d . . . . .
C7 C 0.0651(3) 0.6521(2) 0.49523(7) 0.0243(5) Uani 1 1 d . . . . .
H7 H 0.055621 0.708666 0.471133 0.029 Uiso 1 1 calc R . . . .
C8 C -0.0462(3) 0.5427(2) 0.49217(7) 0.0244(5) Uani 1 1 d . . . . .
H8 H -0.095522 0.542135 0.464478 0.029 Uiso 1 1 calc R . . . .
C9 C 0.1804(3) 0.4642(2) 0.51576(8) 0.0296(5) Uani 1 1 d . . . . .
H9A H 0.255019 0.402244 0.508534 0.035 Uiso 1 1 calc R . . . .
H9B H 0.174450 0.471000 0.546291 0.035 Uiso 1 1 calc R . . . .
C10 C 0.2187(3) 0.5878(2) 0.49603(8) 0.0297(5) Uani 1 1 d . . . . .
H10A H 0.258979 0.577675 0.467746 0.036 Uiso 1 1 calc R . . . .
H10B H 0.290257 0.633324 0.513165 0.036 Uiso 1 1 calc R . . . .
C11 C -0.2329(3) 0.3709(2) 0.57701(7) 0.0230(5) Uani 1 1 d . . . . .
C12 C -0.2824(3) 0.3897(2) 0.61837(7) 0.0256(5) Uani 1 1 d . . . . .
H12 H -0.344664 0.456229 0.624855 0.031 Uiso 1 1 calc R . . . .
C13 C -0.2373(3) 0.3079(2) 0.64959(7) 0.0269(5) Uani 1 1 d . . . . .
H13 H -0.269202 0.320902 0.677240 0.032 Uiso 1 1 calc R . . . .
C14 C -0.1456(3) 0.2067(2) 0.64074(7) 0.0243(5) Uani 1 1 d . . . . .
C15 C -0.0961(3) 0.1917(2) 0.59912(8) 0.0259(5) Uani 1 1 d . . . . .
H15 H -0.032824 0.125771 0.592670 0.031 Uiso 1 1 calc R . . . .
C16 C -0.1387(3) 0.2723(2) 0.56719(7) 0.0251(5) Uani 1 1 d . . . . .
H16 H -0.104875 0.260672 0.539662 0.030 Uiso 1 1 calc R . . . .
C17 C -0.1041(3) 0.1161(2) 0.67491(8) 0.0300(5) Uani 1 1 d . . . . .
H17A H -0.064903 0.160178 0.698838 0.045 Uiso 1 1 calc GR . . . .
H17B H -0.029306 0.059886 0.664424 0.045 Uiso 1 1 calc GR . . . .
H17C H -0.191657 0.070315 0.683262 0.045 Uiso 1 1 calc GR . . . .
S2 S 0.44466(6) 0.89248(5) 0.72696(2) 0.02031(12) Uani 1 1 d . . . . .
O4 O 0.4880(2) 0.69132(17) 0.65445(6) 0.0327(4) Uani 1 1 d . . . . .
O5 O 0.59833(18) 0.85579(17) 0.72984(6) 0.0302(4) Uani 1 1 d . . . . .
O6 O 0.37195(19) 0.94789(15) 0.76271(5) 0.0244(3) Uani 1 1 d . . . . .
N2 N 0.3514(2) 0.76716(17) 0.71517(6) 0.0202(4) Uani 1 1 d . . . . .
C18 C 0.1925(2) 0.7539(2) 0.71632(6) 0.0183(4) Uani 1 1 d . . . . .
C19 C 0.0855(3) 0.8362(2) 0.73102(7) 0.0218(4) Uani 1 1 d . . . . .
H19 H 0.112187 0.913755 0.741379 0.026 Uiso 1 1 calc R . . . .
C20 C -0.0637(3) 0.7983(2) 0.72971(7) 0.0254(5) Uani 1 1 d . . . . .
H20 H -0.138096 0.851636 0.739400 0.030 Uiso 1 1 calc R . . . .
C21 C -0.1042(3) 0.6825(2) 0.71425(7) 0.0257(5) Uani 1 1 d . . . . .
H21 H -0.204672 0.658831 0.713849 0.031 Uiso 1 1 calc R . . . .
C22 C 0.0055(3) 0.6022(2) 0.69942(7) 0.0263(5) Uani 1 1 d . . . . .
H22 H -0.021096 0.525078 0.688682 0.032 Uiso 1 1 calc R . . . .
C23 C 0.1546(3) 0.6376(2) 0.70070(7) 0.0212(5) Uani 1 1 d . . . . .
C24 C 0.2919(3) 0.5704(2) 0.68509(9) 0.0310(6) Uani 1 1 d . . . . .
H24 H 0.305400 0.490132 0.699041 0.037 Uiso 1 1 calc R . . . .
C25 C 0.2956(4) 0.5594(3) 0.63641(11) 0.0549(10) Uani 1 1 d . . . . .
H25A H 0.352357 0.487224 0.627530 0.066 Uiso 1 1 calc R . . . .
H25B H 0.194903 0.554381 0.624813 0.066 Uiso 1 1 calc R . . . .
C26 C 0.3719(3) 0.6766(4) 0.62327(9) 0.0475(8) Uani 1 1 d . . . . .
H26A H 0.414174 0.669015 0.595128 0.057 Uiso 1 1 calc R . . . .
H26B H 0.302717 0.745973 0.623779 0.057 Uiso 1 1 calc R . . . .
C27 C 0.4241(3) 0.6598(2) 0.69383(8) 0.0244(5) Uani 1 1 d . . . . .
H27 H 0.498764 0.621073 0.712344 0.029 Uiso 1 1 calc R . . . .
C28 C 0.4245(3) 0.9958(2) 0.68417(7) 0.0207(4) Uani 1 1 d . . . . .
C29 C 0.5178(3) 0.9831(2) 0.64912(8) 0.0254(5) Uani 1 1 d . . . . .
H29 H 0.590298 0.921157 0.648252 0.030 Uiso 1 1 calc R . . . .
C30 C 0.5006(3) 1.0643(2) 0.61553(7) 0.0272(5) Uani 1 1 d . . . . .
H30 H 0.563643 1.057055 0.592213 0.033 Uiso 1 1 calc R . . . .
C31 C 0.3918(3) 1.1563(2) 0.61587(7) 0.0269(5) Uani 1 1 d . . . . .
C32 C 0.3006(3) 1.1671(2) 0.65146(8) 0.0305(5) Uani 1 1 d . . . . .
H32 H 0.227055 1.228237 0.652194 0.037 Uiso 1 1 calc R . . . .
C33 C 0.3172(3) 1.0886(2) 0.68577(8) 0.0273(5) Uani 1 1 d . . . . .
H33 H 0.257166 1.098162 0.709594 0.033 Uiso 1 1 calc R . . . .
C34 C 0.3707(4) 1.2417(2) 0.57878(8) 0.0345(6) Uani 1 1 d . . . . .
H34A H 0.401023 1.323951 0.586495 0.052 Uiso 1 1 calc GR . . . .
H34B H 0.266773 1.242260 0.570657 0.052 Uiso 1 1 calc GR . . . .
H34C H 0.430677 1.213308 0.555498 0.052 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 O2 1.4303(17) . ?
S1 O3 1.4333(17) . ?
S1 N1 1.640(2) . ?
S1 C11 1.765(2) . ?
O1 C8 1.408(3) . ?
O1 C9 1.439(3) . ?
N1 C1 1.422(3) . ?
N1 C8 1.483(3) . ?
C1 C2 1.392(3) . ?
C1 C6 1.392(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(3) . ?
C6 C7 1.511(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.546(3) . ?
C7 C10 1.534(3) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.512(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.395(3) . ?
C11 C16 1.390(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.392(3) . ?
C14 C15 1.398(3) . ?
C14 C17 1.504(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
S2 O5 1.4274(17) . ?
S2 O6 1.4337(16) . ?
S2 N2 1.6307(19) . ?
S2 C28 1.763(2) . ?
O4 C26 1.437(3) . ?
O4 C27 1.411(3) . ?
N2 C18 1.422(3) . ?
N2 C27 1.489(3) . ?
C18 C19 1.383(3) . ?
C18 C23 1.391(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(3) . ?
C23 C24 1.505(3) . ?
C24 H24 0.9800 . ?
C24 C25 1.545(4) . ?
C24 C27 1.547(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.495(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9800 . ?
C28 C29 1.392(3) . ?
C28 C33 1.386(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(4) . ?
C31 C32 1.393(4) . ?
C31 C34 1.504(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(4) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 120.13(11) . . ?
O2 S1 N1 105.17(10) . . ?
O2 S1 C11 109.14(11) . . ?
O3 S1 N1 106.97(10) . . ?
O3 S1 C11 107.56(11) . . ?
N1 S1 C11 107.20(11) . . ?
C8 O1 C9 108.64(18) . . ?
C1 N1 S1 125.42(16) . . ?
C1 N1 C8 110.45(19) . . ?
C8 N1 S1 122.07(16) . . ?
C2 C1 N1 129.3(2) . . ?
C6 C1 N1 109.0(2) . . ?
C6 C1 C2 121.7(2) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.4(2) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.5(2) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.9(2) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C7 110.9(2) . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 C7 128.9(2) . . ?
C6 C7 H7 111.8 . . ?
C6 C7 C8 103.72(18) . . ?
C6 C7 C10 113.9(2) . . ?
C8 C7 H7 111.8 . . ?
C10 C7 H7 111.8 . . ?
C10 C7 C8 103.09(19) . . ?
O1 C8 N1 113.66(18) . . ?
O1 C8 C7 107.5(2) . . ?
O1 C8 H8 110.4 . . ?
N1 C8 C7 104.41(18) . . ?
N1 C8 H8 110.4 . . ?
C7 C8 H8 110.4 . . ?
O1 C9 H9A 110.9 . . ?
O1 C9 H9B 110.9 . . ?
O1 C9 C10 104.35(19) . . ?
H9A C9 H9B 108.9 . . ?
C10 C9 H9A 110.9 . . ?
C10 C9 H9B 110.9 . . ?
C7 C10 H10A 111.4 . . ?
C7 C10 H10B 111.4 . . ?
C9 C10 C7 101.8(2) . . ?
C9 C10 H10A 111.4 . . ?
C9 C10 H10B 111.4 . . ?
H10A C10 H10B 109.3 . . ?
C12 C11 S1 119.69(18) . . ?
C16 C11 S1 119.49(17) . . ?
C16 C11 C12 120.8(2) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(2) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.8(2) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 117.8(2) . . ?
C13 C14 C17 120.7(2) . . ?
C15 C14 C17 121.6(2) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(2) . . ?
C16 C15 H15 119.1 . . ?
C11 C16 H16 120.6 . . ?
C15 C16 C11 118.9(2) . . ?
C15 C16 H16 120.6 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 S2 O6 119.90(11) . . ?
O5 S2 N2 105.83(10) . . ?
O5 S2 C28 108.78(11) . . ?
O6 S2 N2 107.25(10) . . ?
O6 S2 C28 107.20(10) . . ?
N2 S2 C28 107.28(10) . . ?
C27 O4 C26 106.8(2) . . ?
C18 N2 S2 125.75(16) . . ?
C18 N2 C27 111.46(18) . . ?
C27 N2 S2 121.84(16) . . ?
C19 C18 N2 129.0(2) . . ?
C19 C18 C23 122.1(2) . . ?
C23 C18 N2 108.85(19) . . ?
C18 C19 H19 121.3 . . ?
C18 C19 C20 117.3(2) . . ?
C20 C19 H19 121.3 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(2) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(2) . . ?
C23 C22 H22 120.2 . . ?
C18 C23 C24 110.8(2) . . ?
C22 C23 C18 119.5(2) . . ?
C22 C23 C24 129.6(2) . . ?
C23 C24 H24 112.2 . . ?
C23 C24 C25 112.4(2) . . ?
C23 C24 C27 104.98(18) . . ?
C25 C24 H24 112.2 . . ?
C25 C24 C27 102.1(2) . . ?
C27 C24 H24 112.2 . . ?
C24 C25 H25A 111.2 . . ?
C24 C25 H25B 111.2 . . ?
H25A C25 H25B 109.1 . . ?
C26 C25 C24 102.8(2) . . ?
C26 C25 H25A 111.2 . . ?
C26 C25 H25B 111.2 . . ?
O4 C26 C25 103.3(3) . . ?
O4 C26 H26A 111.1 . . ?
O4 C26 H26B 111.1 . . ?
C25 C26 H26A 111.1 . . ?
C25 C26 H26B 111.1 . . ?
H26A C26 H26B 109.1 . . ?
O4 C27 N2 112.85(18) . . ?
O4 C27 C24 107.4(2) . . ?
O4 C27 H27 110.9 . . ?
N2 C27 C24 103.64(18) . . ?
N2 C27 H27 110.9 . . ?
C24 C27 H27 110.9 . . ?
C29 C28 S2 119.25(18) . . ?
C33 C28 S2 120.00(18) . . ?
C33 C28 C29 120.7(2) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 C28 118.9(2) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.6(2) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C32 118.2(2) . . ?
C30 C31 C34 121.3(2) . . ?
C32 C31 C34 120.4(2) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.3(2) . . ?
C33 C32 H32 119.3 . . ?
C28 C33 H33 120.4 . . ?
C32 C33 C28 119.2(2) . . ?
C32 C33 H33 120.4 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 6.536
_oxdiff_exptl_absorpt_empirical_full_min 0.306
