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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20220698
_database_code_depnum_ccdc_archive 'CCDC 2280855'
loop_
_audit_author_name
_audit_author_address
A
;Chongqing Medical University
China
;
_audit_update_record             
;
2023-07-11 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_audit_creation_date             2022-06-18
_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         'C25 H24 N2 O5 S'
_chemical_formula_sum            'C25 H24 N2 O5 S'
_chemical_formula_weight         464.52
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O3N3S1
_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      hexagonal
_space_group_IT_number           170
_space_group_name_H-M_alt        'P 65'
_space_group_name_Hall           'P 65'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+5/6'
'-y, x-y, z+2/3'
'-x, -y, z+1/2'
'-x+y, -x, z+1/3'
'y, -x+y, z+1/6'

_cell_length_a                   10.01181(8)
_cell_length_b                   10.01181(8)
_cell_length_c                   80.5138(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6989.18(14)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    15907
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5360
_cell_measurement_theta_min      5.0880
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93844
_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    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       97
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_number            56590
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.980
_diffrn_reflns_theta_min         5.101
_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 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00   0.20   0.40    0.50    --    0.00  -5.00 -89.00   63
  2  ω     55.00  93.00   0.40    3.50    --   54.90   5.00  87.00   95
  3  ω     46.00  73.20   0.40    3.50    --   54.90  -5.00 -89.00   68
  4  ω     85.00 110.20   0.40    5.00    --  109.81  -5.00 -89.00   63
  5  ω     83.00 108.20   0.40    5.00    --  109.81   5.00  87.00   63
  6  ω    -23.00   4.20   0.40    0.50    --    0.00  37.00-150.00   68
  7  ω    -43.00 -17.00   0.40    0.50    --    0.00  19.00-180.00   65
  8  ω    -61.00  14.20   0.40    0.50    --    0.00 -57.00 150.00  188
  9  ω     35.00 123.00   0.40    3.50    --   54.90  57.00-150.00  220
 10  ω     25.00  52.20   0.40    3.50    --   54.90  77.00-120.00   68
 11  ω    -15.00  83.00   0.40    3.50    --   54.90 -77.00 120.00  245
 12  ω     25.00  51.00   0.40    3.50    --   54.90  77.00-150.00   65
 13  ω      1.00  48.20   0.40    3.50    --   54.90 -99.00-180.00  118
 14  ω     34.00  63.20   0.40    3.50    --   54.90  57.00-180.00   73
 15  ω     25.00  51.00   0.40    3.50    --   54.90  77.00-180.00   65
 16  ω     34.80 124.00   0.40    3.50    --   54.90  57.00 120.00  223
 17  ω     25.00  51.00   0.40    3.50    --   54.90  77.00 150.00   65
 18  ω     69.00  95.00   0.40    3.50    --   54.90 -99.00-180.00   65
 19  ω     84.00 110.00   0.40    5.00    --  109.81  37.00-150.00   65
 20  ω     87.00 177.00   0.40    5.00    --  109.81  63.00  90.00  225
 21  ω     92.00 118.00   0.40    5.00    --  109.81  50.00-120.00   65
 22  ω     84.00 110.00   0.40    5.00    --  109.81  37.00-180.00   65
 23  ω     87.00 113.00   0.40    5.00    --  109.81  63.00 120.00   65
 24  ω     37.00 110.20   0.40    5.00    --  109.81-111.00-150.00  183
 25  ω     80.00 106.00   0.40    5.00    --  109.81  77.00-180.00   65
 26  ω    147.00 173.00   0.40    5.00    --  109.81  63.00-180.00   65
 27  ω     87.00 113.00   0.40    5.00    --  109.81  63.00-180.00   65
 28  ω     87.00 113.00   0.40    5.00    --  109.81  63.00-150.00   65
 29  ω     87.00 113.00   0.40    5.00    --  109.81  63.00 150.00   65
 30  ω     94.00 120.00   0.40    5.00    --  109.81  50.00-180.00   65
 31  ω     80.00 105.20   0.40    5.00    --  109.81  77.00  90.00   63
 32  ω     76.00 102.00   0.40    5.00    --  109.81  25.00-180.00   65
 33  ω     84.00 110.00   0.40    5.00    --  109.81  37.00 150.00   65
 34  ω     80.00 106.00   0.40    5.00    --  109.81  77.00 120.00   65
 35  ω     86.00 111.20   0.40    5.00    --  109.81-111.00  30.00   63
 36  ω     84.00 117.20   0.40    5.00    --  109.81  37.00 120.00   83
 37  ω     80.00 106.00   0.40    5.00    --  109.81  25.00-150.00   65
 38  ω    120.00 178.00   0.40    5.00    --  109.81  77.00 150.00  145
 39  ω     84.00 110.00   0.40    5.00    --  109.81  37.00-120.00   65
 40  ω     87.00 113.00   0.40    5.00    --  109.81  63.00-120.00   65
 41  ω     84.00 110.00   0.40    5.00    --  109.81  77.00-120.00   65
 42  ω     80.00 106.00   0.40    5.00    --  109.81  77.00-150.00   65
 43  ω     95.00 161.00   0.40    5.00    --  109.81  50.00-150.00  165
 44  ω     84.00 171.20   0.40    5.00    --  109.81  37.00 -90.00  218
 45  ω     80.00 105.20   0.40    5.00    --  109.81  77.00 150.00   63
 46  ω     38.00  64.00   0.40    5.00    --  109.81-111.00  30.00   65
 47  ω     77.00 102.20   0.40    5.00    --  109.81  25.00 -90.00   63
 48  ω     42.00 119.20   0.40    5.00    --  109.81 -63.00  60.00  193
;
_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      -0.0852532000
_diffrn_orient_matrix_UB_12      0.0919844000
_diffrn_orient_matrix_UB_13      -0.0012592000
_diffrn_orient_matrix_UB_21      -0.1557895000
_diffrn_orient_matrix_UB_22      -0.1518838000
_diffrn_orient_matrix_UB_23      0.0000601000
_diffrn_orient_matrix_UB_31      -0.0051102000
_diffrn_orient_matrix_UB_32      0.0065652000
_diffrn_orient_matrix_UB_33      0.0190940000
_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         0.803
_reflns_Friedel_fraction_full    0.824
_reflns_Friedel_fraction_max     0.813
_reflns_number_gt                7665
_reflns_number_total             8171
_reflns_odcompleteness_completeness 99.86
_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         0.172
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 3068 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8171
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.113
_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)+(0.0508P)²+2.2320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1135
_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:
 C9(H9), C9'(H9')
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C23(H23A,H23B), C11'(H11C,H11D), C13'(H13C,
 H13D), C23'(H23C,H23D)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C1'(H1'), C2'(H2'), C3'(H3'), C4'(H4'), C16'(H16'), C17'(H17'),
 C18'(H18'), C19'(H19'), C20'(H20')
2.d X=CH2 refined with riding coordinates:
 C14(H14A,H14B), C14'(H14C,H14D)
2.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C24'(H24D,H24E,H24F), C25'(H25D,
 H25E,H25F)
;
_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
S1 S 0.20167(13) 0.58461(12) 0.55524(2) 0.0480(3) Uani 1 1 d . . . . .
O1 O 0.1206(5) 0.6543(5) 0.54830(5) 0.0741(11) Uani 1 1 d . . . . .
O2 O 0.1334(6) 0.4774(5) 0.56836(5) 0.0848(13) Uani 1 1 d . . . . .
O3 O 0.2636(3) 0.1576(3) 0.54720(4) 0.0398(6) Uani 1 1 d . . . . .
O4 O -0.1517(4) -0.1732(3) 0.52090(5) 0.0658(10) Uani 1 1 d . . . . .
O5 O 0.0996(3) -0.0109(3) 0.51741(4) 0.0494(7) Uani 1 1 d . . . . .
N1 N 0.2385(4) 0.4992(4) 0.53999(5) 0.0421(8) Uani 1 1 d . . . . .
N2 N -0.3425(5) 0.0145(6) 0.52727(8) 0.0804(15) Uani 1 1 d . . . . .
C1 C 0.5891(5) 0.5377(5) 0.54326(6) 0.0461(10) Uani 1 1 d . . . . .
H1 H 0.6070 0.6372 0.5416 0.055 Uiso 1 1 calc R . . . .
C2 C 0.7098(5) 0.5091(6) 0.54477(6) 0.0526(11) Uani 1 1 d . . . . .
H2 H 0.8106 0.5910 0.5442 0.063 Uiso 1 1 calc R . . . .
C3 C 0.6836(5) 0.3598(6) 0.54715(7) 0.0552(12) Uani 1 1 d . . . . .
H3 H 0.7674 0.3444 0.5482 0.066 Uiso 1 1 calc R . . . .
C4 C 0.5359(5) 0.2341(5) 0.54803(6) 0.0497(11) Uani 1 1 d . . . . .
H4 H 0.5175 0.1342 0.5495 0.060 Uiso 1 1 calc R . . . .
C5 C 0.4180(4) 0.2663(4) 0.54655(5) 0.0376(8) Uani 1 1 d . . . . .
C6 C 0.4383(4) 0.4118(4) 0.54434(5) 0.0367(8) Uani 1 1 d . . . . .
C7 C 0.2848(4) 0.3890(4) 0.54353(5) 0.0367(8) Uani 1 1 d . . . . .
C8 C 0.1862(4) 0.2371(4) 0.54527(5) 0.0353(8) Uani 1 1 d . . . . .
C9 C 0.0140(4) 0.1521(4) 0.54482(5) 0.0359(8) Uani 1 1 d . . . . .
H9 H -0.0143 0.2301 0.5475 0.043 Uiso 1 1 calc R . . . .
C10 C -0.0500(4) 0.0973(4) 0.52668(5) 0.0387(9) Uani 1 1 d . . . . .
C11 C 0.0367(5) 0.2272(5) 0.51365(6) 0.0429(9) Uani 1 1 d . . . . .
H11A H 0.1410 0.2452 0.5127 0.052 Uiso 1 1 calc R . . . .
H11B H -0.0132 0.1896 0.5030 0.052 Uiso 1 1 calc R . . . .
C12 C 0.0464(5) 0.3803(5) 0.51694(6) 0.0472(10) Uani 1 1 d . . . . .
C13 C 0.1989(5) 0.5129(5) 0.52272(6) 0.0461(10) Uani 1 1 d . . . . .
H13A H 0.2798 0.5204 0.5155 0.055 Uiso 1 1 calc R . . . .
H13B H 0.1959 0.6079 0.5216 0.055 Uiso 1 1 calc R . . . .
C14 C -0.0696(6) 0.4040(6) 0.51349(8) 0.0664(15) Uani 1 1 d . . . . .
H14A H -0.1601 0.3251 0.5089 0.080 Uiso 1 1 calc R . . . .
H14B H -0.0604 0.4994 0.5156 0.080 Uiso 1 1 calc R . . . .
C15 C -0.0625(4) 0.0303(4) 0.55824(5) 0.0403(9) Uani 1 1 d . . . . .
C16 C -0.0328(5) -0.0912(5) 0.56041(6) 0.0444(10) Uani 1 1 d . . . . .
H16 H 0.0348 -0.1010 0.5533 0.053 Uiso 1 1 calc R . . . .
C17 C -0.1035(6) -0.1962(5) 0.57307(6) 0.0540(11) Uani 1 1 d . . . . .
H17 H -0.0817 -0.2755 0.5745 0.065 Uiso 1 1 calc R . . . .
C18 C -0.2057(6) -0.1850(6) 0.58350(7) 0.0635(14) Uani 1 1 d . . . . .
H18 H -0.2534 -0.2566 0.5920 0.076 Uiso 1 1 calc R . . . .
C19 C -0.2370(6) -0.0680(6) 0.58137(7) 0.0656(14) Uani 1 1 d . . . . .
H19 H -0.3068 -0.0606 0.5884 0.079 Uiso 1 1 calc R . . . .
C20 C -0.1662(6) 0.0395(5) 0.56888(7) 0.0543(11) Uani 1 1 d . . . . .
H20 H -0.1883 0.1187 0.5676 0.065 Uiso 1 1 calc R . . . .
C21 C -0.2162(5) 0.0502(5) 0.52696(7) 0.0509(11) Uani 1 1 d . . . . .
C22 C -0.0425(5) -0.0465(4) 0.52135(5) 0.0413(9) Uani 1 1 d . . . . .
C23 C 0.1208(6) -0.1404(5) 0.51299(7) 0.0600(13) Uani 1 1 d . . . . .
H23A H 0.0584 -0.1937 0.5034 0.072 Uiso 1 1 calc R . . . .
H23B H 0.0895 -0.2130 0.5221 0.072 Uiso 1 1 calc R . . . .
C24 C 0.2862(7) -0.0785(7) 0.50922(10) 0.0795(19) Uani 1 1 d . . . . .
H24A H 0.3155 -0.0085 0.5000 0.119 Uiso 1 1 calc GR . . . .
H24B H 0.3035 -0.1619 0.5065 0.119 Uiso 1 1 calc GR . . . .
H24C H 0.3470 -0.0248 0.5188 0.119 Uiso 1 1 calc GR . . . .
C25 C 0.3824(8) 0.7304(8) 0.56196(11) 0.097(2) Uani 1 1 d . . . . .
H25A H 0.4390 0.6850 0.5665 0.145 Uiso 1 1 calc GR . . . .
H25B H 0.3693 0.7914 0.5703 0.145 Uiso 1 1 calc GR . . . .
H25C H 0.4383 0.7949 0.5527 0.145 Uiso 1 1 calc GR . . . .
S1' S -0.23892(12) 0.03587(12) 0.46782(2) 0.0483(3) Uani 1 1 d . . . . .
O1' O -0.1381(4) 0.0410(4) 0.48060(5) 0.0660(10) Uani 1 1 d . . . . .
O2' O -0.3137(4) -0.0999(4) 0.45801(5) 0.0704(10) Uani 1 1 d . . . . .
O3' O 0.1694(3) 0.5469(3) 0.46860(4) 0.0451(7) Uani 1 1 d . . . . .
O4' O 0.4631(5) 0.4437(5) 0.42896(7) 0.0949(16) Uani 1 1 d . . . . .
O5' O 0.3338(4) 0.5516(4) 0.43936(4) 0.0510(7) Uani 1 1 d . . . . .
N1' N -0.1410(4) 0.1793(4) 0.45517(5) 0.0465(8) Uani 1 1 d . . . . .
N2' N 0.3816(7) 0.1270(7) 0.45177(10) 0.100(2) Uani 1 1 d . . . . .
C1' C -0.2088(6) 0.4728(7) 0.45788(7) 0.0605(13) Uani 1 1 d . . . . .
H1' H -0.3024 0.3893 0.4546 0.073 Uiso 1 1 calc R . . . .
C2' C -0.1911(7) 0.6166(8) 0.45912(8) 0.0718(16) Uani 1 1 d . . . . .
H2' H -0.2741 0.6303 0.4566 0.086 Uiso 1 1 calc R . . . .
C3' C -0.0527(7) 0.7431(7) 0.46406(8) 0.0715(16) Uani 1 1 d . . . . .
H3' H -0.0449 0.8394 0.4649 0.086 Uiso 1 1 calc R . . . .
C4' C 0.0724(7) 0.7275(6) 0.46773(7) 0.0623(13) Uani 1 1 d . . . . .
H4' H 0.1655 0.8117 0.4710 0.075 Uiso 1 1 calc R . . . .
C5' C 0.0552(5) 0.5824(5) 0.46634(6) 0.0461(10) Uani 1 1 d . . . . .
C6' C -0.0824(5) 0.4537(5) 0.46168(6) 0.0460(10) Uani 1 1 d . . . . .
C7' C -0.0465(4) 0.3314(5) 0.46132(5) 0.0409(9) Uani 1 1 d . . . . .
C8' C 0.1045(4) 0.3932(4) 0.46489(5) 0.0379(8) Uani 1 1 d . . . . .
C9' C 0.2032(4) 0.3195(4) 0.46499(6) 0.0409(9) Uani 1 1 d . . . . .
H9' H 0.1362 0.2155 0.4694 0.049 Uiso 1 1 calc R . . . .
C10' C 0.2507(5) 0.2935(5) 0.44714(6) 0.0467(10) Uani 1 1 d . . . . .
C11' C 0.1113(6) 0.1883(6) 0.43531(8) 0.0640(14) Uani 1 1 d . . . . .
H11C H 0.1536 0.1680 0.4254 0.077 Uiso 1 1 calc R . . . .
H11D H 0.0493 0.0902 0.4409 0.077 Uiso 1 1 calc R . . . .
C12' C 0.0045(6) 0.2445(6) 0.42977(6) 0.0584(13) Uani 1 1 d . . . . .
C13' C -0.1548(5) 0.1642(6) 0.43691(6) 0.0547(12) Uani 1 1 d . . . . .
H13C H -0.2131 0.2106 0.4327 0.066 Uiso 1 1 calc R . . . .
H13D H -0.2081 0.0562 0.4338 0.066 Uiso 1 1 calc R . . . .
C14' C 0.0425(7) 0.3524(9) 0.41862(8) 0.091(2) Uani 1 1 d . . . . .
H14C H -0.0294 0.3794 0.4151 0.109 Uiso 1 1 calc R . . . .
H14D H 0.1415 0.4023 0.4142 0.109 Uiso 1 1 calc R . . . .
C15' C 0.3388(4) 0.3938(5) 0.47713(5) 0.0395(9) Uani 1 1 d . . . . .
C16' C 0.3556(5) 0.2979(5) 0.48837(6) 0.0490(10) Uani 1 1 d . . . . .
H16' H 0.2845 0.1928 0.4883 0.059 Uiso 1 1 calc R . . . .
C17' C 0.4765(6) 0.3559(6) 0.49966(7) 0.0610(13) Uani 1 1 d . . . . .
H17' H 0.4861 0.2898 0.5071 0.073 Uiso 1 1 calc R . . . .
C18' C 0.5821(6) 0.5111(6) 0.49991(7) 0.0597(13) Uani 1 1 d . . . . .
H18' H 0.6627 0.5509 0.5075 0.072 Uiso 1 1 calc R . . . .
C19' C 0.5670(5) 0.6068(5) 0.48872(6) 0.0541(11) Uani 1 1 d . . . . .
H19' H 0.6383 0.7119 0.4888 0.065 Uiso 1 1 calc R . . . .
C20' C 0.4485(5) 0.5496(5) 0.47746(6) 0.0487(10) Uani 1 1 d . . . . .
H20' H 0.4415 0.6162 0.4699 0.058 Uiso 1 1 calc R . . . .
C21' C 0.3299(6) 0.2034(6) 0.44967(8) 0.0640(14) Uani 1 1 d . . . . .
C22' C 0.3640(5) 0.4389(5) 0.43757(7) 0.0518(11) Uani 1 1 d . . . . .
C23' C 0.4274(6) 0.6906(6) 0.42959(7) 0.0624(13) Uani 1 1 d . . . . .
H23C H 0.4257 0.6642 0.4180 0.075 Uiso 1 1 calc R . . . .
H23D H 0.5335 0.7419 0.4334 0.075 Uiso 1 1 calc R . . . .
C24' C 0.3618(9) 0.7936(9) 0.43166(13) 0.106(3) Uani 1 1 d . . . . .
H24D H 0.4204 0.8854 0.4252 0.160 Uiso 1 1 calc GR . . . .
H24E H 0.3661 0.8208 0.4432 0.160 Uiso 1 1 calc GR . . . .
H24F H 0.2565 0.7413 0.4280 0.160 Uiso 1 1 calc GR . . . .
C25' C -0.3761(8) 0.0704(9) 0.47720(10) 0.092(2) Uani 1 1 d . . . . .
H25D H -0.3268 0.1745 0.4812 0.138 Uiso 1 1 calc GR . . . .
H25E H -0.4233 0.0003 0.4863 0.138 Uiso 1 1 calc GR . . . .
H25F H -0.4536 0.0554 0.4692 0.138 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 1.423(4) . ?
S1 O2 1.415(4) . ?
S1 N1 1.640(4) . ?
S1 C25 1.748(6) . ?
O3 C5 1.376(5) . ?
O3 C8 1.370(5) . ?
O4 C22 1.191(5) . ?
O5 C22 1.322(5) . ?
O5 C23 1.459(5) . ?
N1 C7 1.423(5) . ?
N1 C13 1.472(6) . ?
N2 C21 1.130(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(6) . ?
C1 C6 1.404(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(6) . ?
C5 C6 1.378(5) . ?
C6 C7 1.438(5) . ?
C7 C8 1.344(5) . ?
C8 C9 1.493(5) . ?
C9 H9 0.9800 . ?
C9 C10 1.579(6) . ?
C9 C15 1.519(6) . ?
C10 C11 1.554(6) . ?
C10 C21 1.486(6) . ?
C10 C22 1.539(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.510(6) . ?
C12 C13 1.511(6) . ?
C12 C14 1.325(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9300 . ?
C14 H14B 0.9300 . ?
C15 C16 1.400(6) . ?
C15 C20 1.384(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.367(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(7) . ?
C20 H20 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.481(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
S1' O1' 1.424(4) . ?
S1' O2' 1.419(4) . ?
S1' N1' 1.628(4) . ?
S1' C25' 1.747(6) . ?
O3' C5' 1.369(5) . ?
O3' C8' 1.371(5) . ?
O4' C22' 1.192(6) . ?
O5' C22' 1.314(6) . ?
O5' C23' 1.459(6) . ?
N1' C7' 1.421(5) . ?
N1' C13' 1.477(6) . ?
N2' C21' 1.130(7) . ?
C1' H1' 0.9300 . ?
C1' C2' 1.363(8) . ?
C1' C6' 1.404(6) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.388(9) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.369(8) . ?
C4' H4' 0.9300 . ?
C4' C5' 1.380(6) . ?
C5' C6' 1.387(6) . ?
C6' C7' 1.439(6) . ?
C7' C8' 1.348(5) . ?
C8' C9' 1.499(5) . ?
C9' H9' 0.9800 . ?
C9' C10' 1.576(7) . ?
C9' C15' 1.531(6) . ?
C10' C11' 1.579(7) . ?
C10' C21' 1.483(6) . ?
C10' C22' 1.532(7) . ?
C11' H11C 0.9700 . ?
C11' H11D 0.9700 . ?
C11' C12' 1.504(8) . ?
C12' C13' 1.496(7) . ?
C12' C14' 1.306(9) . ?
C13' H13C 0.9700 . ?
C13' H13D 0.9700 . ?
C14' H14C 0.9300 . ?
C14' H14D 0.9300 . ?
C15' C16' 1.390(6) . ?
C15' C20' 1.388(6) . ?
C16' H16' 0.9300 . ?
C16' C17' 1.387(7) . ?
C17' H17' 0.9300 . ?
C17' C18' 1.375(8) . ?
C18' H18' 0.9300 . ?
C18' C19' 1.378(7) . ?
C19' H19' 0.9300 . ?
C19' C20' 1.370(6) . ?
C20' H20' 0.9300 . ?
C23' H23C 0.9700 . ?
C23' H23D 0.9700 . ?
C23' C24' 1.484(9) . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 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 N1 107.1(2) . . ?
O1 S1 C25 108.6(3) . . ?
O2 S1 O1 119.2(3) . . ?
O2 S1 N1 108.2(2) . . ?
O2 S1 C25 107.9(4) . . ?
N1 S1 C25 105.0(3) . . ?
C8 O3 C5 105.9(3) . . ?
C22 O5 C23 115.7(3) . . ?
C7 N1 S1 120.0(3) . . ?
C7 N1 C13 118.0(3) . . ?
C13 N1 S1 121.2(3) . . ?
C2 C1 H1 121.0 . . ?
C2 C1 C6 117.9(4) . . ?
C6 C1 H1 121.0 . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.3(4) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 122.1 . . ?
C5 C4 C3 115.8(4) . . ?
C5 C4 H4 122.1 . . ?
O3 C5 C6 110.8(3) . . ?
C4 C5 O3 124.6(4) . . ?
C4 C5 C6 124.7(4) . . ?
C1 C6 C7 136.3(4) . . ?
C5 C6 C1 118.8(4) . . ?
C5 C6 C7 104.9(3) . . ?
N1 C7 C6 128.5(4) . . ?
C8 C7 N1 124.0(4) . . ?
C8 C7 C6 107.3(3) . . ?
O3 C8 C9 119.9(3) . . ?
C7 C8 O3 111.1(3) . . ?
C7 C8 C9 128.9(4) . . ?
C8 C9 H9 104.6 . . ?
C8 C9 C10 111.9(3) . . ?
C8 C9 C15 114.6(3) . . ?
C10 C9 H9 104.6 . . ?
C15 C9 H9 104.6 . . ?
C15 C9 C10 115.1(3) . . ?
C11 C10 C9 111.9(3) . . ?
C21 C10 C9 106.9(3) . . ?
C21 C10 C11 110.1(4) . . ?
C21 C10 C22 106.1(3) . . ?
C22 C10 C9 112.4(3) . . ?
C22 C10 C11 109.1(3) . . ?
C10 C11 H11A 108.0 . . ?
C10 C11 H11B 108.0 . . ?
H11A C11 H11B 107.2 . . ?
C12 C11 C10 117.2(4) . . ?
C12 C11 H11A 108.0 . . ?
C12 C11 H11B 108.0 . . ?
C11 C12 C13 118.0(4) . . ?
C14 C12 C11 121.8(4) . . ?
C14 C12 C13 119.9(4) . . ?
N1 C13 C12 114.2(4) . . ?
N1 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C12 C14 H14A 120.0 . . ?
C12 C14 H14B 120.0 . . ?
H14A C14 H14B 120.0 . . ?
C16 C15 C9 123.0(4) . . ?
C20 C15 C9 118.8(4) . . ?
C20 C15 C16 118.2(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.7(5) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.6(5) . . ?
C19 C20 H20 119.7 . . ?
N2 C21 C10 179.6(6) . . ?
O4 C22 O5 124.8(4) . . ?
O4 C22 C10 123.9(4) . . ?
O5 C22 C10 111.3(3) . . ?
O5 C23 H23A 110.1 . . ?
O5 C23 H23B 110.1 . . ?
O5 C23 C24 107.9(4) . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 . . ?
O1' S1' N1' 108.4(2) . . ?
O1' S1' C25' 107.1(3) . . ?
O2' S1' O1' 117.4(2) . . ?
O2' S1' N1' 107.1(2) . . ?
O2' S1' C25' 109.9(4) . . ?
N1' S1' C25' 106.4(3) . . ?
C5' O3' C8' 105.9(3) . . ?
C22' O5' C23' 116.5(4) . . ?
C7' N1' S1' 120.8(3) . . ?
C7' N1' C13' 115.7(4) . . ?
C13' N1' S1' 123.2(3) . . ?
C2' C1' H1' 120.7 . . ?
C2' C1' C6' 118.5(5) . . ?
C6' C1' H1' 120.7 . . ?
C1' C2' H2' 119.1 . . ?
C1' C2' C3' 121.8(5) . . ?
C3' C2' H2' 119.1 . . ?
C2' C3' H3' 119.6 . . ?
C4' C3' C2' 120.7(5) . . ?
C4' C3' H3' 119.6 . . ?
C3' C4' H4' 121.2 . . ?
C3' C4' C5' 117.6(5) . . ?
C5' C4' H4' 121.2 . . ?
O3' C5' C4' 125.6(4) . . ?
O3' C5' C6' 111.5(4) . . ?
C4' C5' C6' 122.9(4) . . ?
C1' C6' C7' 137.5(5) . . ?
C5' C6' C1' 118.5(4) . . ?
C5' C6' C7' 103.9(4) . . ?
N1' C7' C6' 127.1(4) . . ?
C8' C7' N1' 124.0(4) . . ?
C8' C7' C6' 107.8(4) . . ?
O3' C8' C9' 119.5(3) . . ?
C7' C8' O3' 110.8(3) . . ?
C7' C8' C9' 129.7(4) . . ?
C8' C9' H9' 104.8 . . ?
C8' C9' C10' 113.8(4) . . ?
C8' C9' C15' 114.0(3) . . ?
C10' C9' H9' 104.8 . . ?
C15' C9' H9' 104.8 . . ?
C15' C9' C10' 113.3(3) . . ?
C9' C10' C11' 114.9(4) . . ?
C21' C10' C9' 105.8(4) . . ?
C21' C10' C11' 103.9(4) . . ?
C21' C10' C22' 106.2(4) . . ?
C22' C10' C9' 116.3(3) . . ?
C22' C10' C11' 108.6(4) . . ?
C10' C11' H11C 107.6 . . ?
C10' C11' H11D 107.6 . . ?
H11C C11' H11D 107.0 . . ?
C12' C11' C10' 119.1(4) . . ?
C12' C11' H11C 107.6 . . ?
C12' C11' H11D 107.6 . . ?
C13' C12' C11' 116.8(5) . . ?
C14' C12' C11' 123.1(6) . . ?
C14' C12' C13' 120.0(6) . . ?
N1' C13' C12' 107.9(4) . . ?
N1' C13' H13C 110.1 . . ?
N1' C13' H13D 110.1 . . ?
C12' C13' H13C 110.1 . . ?
C12' C13' H13D 110.1 . . ?
H13C C13' H13D 108.4 . . ?
C12' C14' H14C 120.0 . . ?
C12' C14' H14D 120.0 . . ?
H14C C14' H14D 120.0 . . ?
C16' C15' C9' 117.7(4) . . ?
C20' C15' C9' 124.7(4) . . ?
C20' C15' C16' 117.6(4) . . ?
C15' C16' H16' 119.4 . . ?
C17' C16' C15' 121.3(4) . . ?
C17' C16' H16' 119.4 . . ?
C16' C17' H17' 120.0 . . ?
C18' C17' C16' 120.0(5) . . ?
C18' C17' H17' 120.0 . . ?
C17' C18' H18' 120.4 . . ?
C17' C18' C19' 119.1(5) . . ?
C19' C18' H18' 120.4 . . ?
C18' C19' H19' 119.5 . . ?
C20' C19' C18' 121.0(4) . . ?
C20' C19' H19' 119.5 . . ?
C15' C20' H20' 119.5 . . ?
C19' C20' C15' 121.0(4) . . ?
C19' C20' H20' 119.5 . . ?
N2' C21' C10' 175.8(7) . . ?
O4' C22' O5' 125.0(5) . . ?
O4' C22' C10' 122.5(5) . . ?
O5' C22' C10' 112.4(4) . . ?
O5' C23' H23C 110.1 . . ?
O5' C23' H23D 110.1 . . ?
O5' C23' C24' 107.8(5) . . ?
H23C C23' H23D 108.5 . . ?
C24' C23' H23C 110.1 . . ?
C24' C23' H23D 110.1 . . ?
C23' C24' H24D 109.5 . . ?
C23' C24' H24E 109.5 . . ?
C23' C24' H24F 109.5 . . ?
H24D C24' H24E 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
S1' C25' H25D 109.5 . . ?
S1' C25' H25E 109.5 . . ?
S1' C25' H25F 109.5 . . ?
H25D C25' H25E 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 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 1.123
_oxdiff_exptl_absorpt_empirical_full_min 0.924
