# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_250411_auto
_database_code_depnum_ccdc_archive 'CCDC 2481173'
loop_
_audit_author_name
_audit_author_address
'Eunsang Kwon'
;Tohoku University
Japan
;
_audit_update_record             
;
2025-08-18 deposited with the CCDC.	2025-12-30 downloaded from the CCDC.
;
_audit_creation_date             2025-04-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C19 H15 N O4 S2)'
_chemical_formula_sum            'C76 H60 N4 O16 S8'
_chemical_formula_weight         1541.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19H17O4N1S2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.38418(6)
_cell_length_b                   13.64407(9)
_cell_length_c                   28.2584(3)
_cell_angle_alpha                77.1795(7)
_cell_angle_beta                 88.5778(7)
_cell_angle_gamma                87.1848(6)
_cell_volume                     3523.34(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    104944
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      31.4030
_cell_measurement_theta_min      2.3270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.131a (Rigaku Oxford Diffraction, 2024)
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    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1600
_exptl_crystal_recrystallization_method CHCl3/pentane
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            242652
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.380
_diffrn_reflns_theta_min         2.285
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     22.00  69.88   0.38   12.27    --  -10.03  19.00 150.00  126
  2  ω    -54.00   4.14   0.38   12.27    --  -10.03 -57.00-150.00  153
  3  ω    -54.00   4.14   0.38   12.27    --  -10.03 -57.00  90.00  153
  4  ω    -33.00  20.20   0.38   12.27    --  -10.03  77.00 120.00  140
  5  ω    -33.00  20.20   0.38   12.27    --  -10.03  77.00  90.00  140
  6  ω    -54.00   4.14   0.38   12.27    --  -10.03 -57.00 -30.00  153
  7  ω     22.00  69.88   0.38   12.27    --  -10.03  19.00 120.00  126
  8  ω    -16.00  66.08   0.38   12.27    --  -10.03  38.00  30.00  216
  9  ω      4.00  46.18   0.38   12.27    --   12.07-102.00 -25.01  111
 10  ω     -3.00  41.08   0.38   12.27    --   12.07 -91.00 131.78  116
 11  ω    -10.00  36.36   0.38   12.27    --   12.07 -82.00-138.21  122
 12  ω    -18.00   7.08   0.38   12.27    --   12.07  93.00  14.21   66
 13  ω     22.00  69.88   0.38   12.27    --  -10.03  19.00 -90.00  126
 14  ω     22.00  69.88   0.38   12.27    --  -10.03  19.00-180.00  126
 15  ω    -90.00 -16.66   0.38   12.27    --  -10.03 -19.00   0.00  193
 16  ω     22.00  69.88   0.38   12.27    --  -10.03  19.00 -60.00  126
 17  ω     -7.00  38.22   0.38   12.27    --   12.07 -86.00 -75.01  119
 18  ω     -2.00  88.06   0.38   12.27    --   12.07  38.00-120.00  237
 19  ω     -2.00  42.08   0.38   12.27    --   12.07 -93.00  65.53  116
 20  ω     -5.00  40.22   0.38   12.27    --   12.07 -89.00 165.69  119
 21  ω    -19.00   6.08   0.38   12.27    --   12.07  94.00-172.99   66
 22  ω     -6.00  39.22   0.38   12.27    --   12.07 -87.00  18.27  119
 23  ω    -25.00  59.36   0.38   12.27    --  -10.03  57.00-150.00  222
 24  ω     22.00  69.88   0.38   12.27    --  -10.03  19.00  60.00  126
 25  ω    -54.00   4.14   0.38   12.27    --  -10.03 -57.00-120.00  153
 26  ω     -2.00  42.08   0.38   12.27    --   12.07 -93.00  11.19  116
 27  ω      4.00  46.18   0.38   12.27    --   12.07-102.00 -58.11  111
 28  ω    -19.00   6.08   0.38   12.27    --   12.07  94.00-150.79   66
 29  ω      4.00  46.18   0.38   12.27    --   12.07-102.00-147.31  111
 30  ω      4.00  46.18   0.38   12.27    --   12.07-102.00 115.04  111
 31  ω     -2.00  42.08   0.38   12.27    --   12.07 -93.00-138.74  116
 32  ω     -5.00  40.22   0.38   12.27    --   12.07 -89.00-101.61  119
 33  ω    -54.00   4.14   0.38   12.27    --  -10.03 -57.00   0.00  153
 34  ω      6.00  48.18   0.38   12.27    --   12.07-105.00 -90.44  111
 35  ω     -3.00  41.08   0.38   12.27    --   12.07 -91.00 100.75  116
 36  ω      3.00  45.18   0.38   12.27    --   12.07-100.00  78.02  111
 37  ω     -2.00  59.18   0.38   12.27    --   12.07  57.00-150.00  161
 38  ω     -3.00  41.08   0.38   12.27    --   12.07 -91.00 138.08  116
 39  ω      0.00  43.32   0.38   12.27    --   12.07 -95.00 -15.09  114
 40  ω      3.00  45.18   0.38   12.27    --   12.07-100.00 163.04  111
 41  ω      6.00  47.04   0.38   12.27    --   12.07-104.00  56.27  108
 42  ω     -2.00  42.08   0.38   12.27    --   12.07 -93.00 169.70  116
 43  ω    -65.00  20.88   0.38   12.27    --   12.07 -38.00  60.00  226
 44  ω      0.00  43.32   0.38   12.27    --   12.07 -95.00 -60.59  114
 45  ω     -3.00  41.08   0.38   12.27    --   12.07 -91.00-125.46  116
 46  ω     -3.00  41.08   0.38   12.27    --   12.07 -91.00 125.09  116
 47  ω    -12.00  36.26   0.38   12.27    --   12.07 -80.00 -41.26  127
 48  ω     -2.00  88.06   0.38   12.27    --   12.07  38.00-180.00  237
 49  ω     -2.00  78.18   0.38   12.27    --   12.07  38.00-150.00  211
 50  ω      2.00  44.18   0.38   12.27    --   12.07 -98.00-170.39  111
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0075400000
_diffrn_orient_matrix_UB_12      -0.0062131000
_diffrn_orient_matrix_UB_13      0.0255181000
_diffrn_orient_matrix_UB_21      -0.0472888000
_diffrn_orient_matrix_UB_22      0.0430823000
_diffrn_orient_matrix_UB_23      -0.0034092000
_diffrn_orient_matrix_UB_31      -0.0586084000
_diffrn_orient_matrix_UB_32      -0.0308790000
_diffrn_orient_matrix_UB_33      -0.0000569000
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18338
_reflns_number_total             20740
_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 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.018
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         20740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0820
_refine_ls_restrained_S_all      1.150
_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)+(0.0985P)²+8.3140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2074
_refine_ls_wR_factor_ref         0.2118
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C90(H90A,H90B), C64(H64A,H64B), C38(H38A,H38B), C93(H93A,H93B), C12(H12A,
 H12B), C42(H42A,H42B), C66(H66A,H66B), C16(H16A,H16B), C94(H94A,H94B),
 C67(H67A,H67B), C41(H41A,H41B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C6(H6), C33(H33), C5(H5), C30(H30), C32(H32), C85(H85),
 C101(H101), C31(H31), C75(H75), C49(H49), C59(H59), C71(H71), C48(H48),
 C45(H45), C21(H21), C97(H97), C22(H22), C23(H23), C82(H82), C99(H99), C74(H74),
  C84(H84), C72(H72), C100(H100), C47(H47), C58(H58), C19(H19), C73(H73),
 C20(H20), C56(H56), C83(H83), C98(H98), C46(H46), C57(H57)
;
_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
S11 S 0.97257(7) 0.25754(5) 0.86795(2) 0.01700(14) Uani 1 1 d . . . . .
S37 S 0.47411(8) 0.75336(5) 0.87077(2) 0.01823(14) Uani 1 1 d . . . . .
S63 S 0.47212(7) 0.53182(5) 0.59219(3) 0.01691(13) Uani 1 1 d . . . . .
S10 S 0.87091(7) 0.33487(5) 0.91317(2) 0.01675(14) Uani 1 1 d . . . . .
S36 S 0.36795(7) 0.82895(5) 0.91635(2) 0.01704(14) Uani 1 1 d . . . . .
S89 S 1.02557(7) 0.02329(5) 0.59009(2) 0.01544(13) Uani 1 1 d . . . . .
S88 S 1.12467(7) 0.09758(5) 0.63336(2) 0.01645(13) Uani 1 1 d . . . . .
S62 S 0.36525(7) 0.61140(5) 0.63554(3) 0.01747(14) Uani 1 1 d . . . . .
O91 O 0.8002(2) 0.00591(14) 0.52212(7) 0.0152(4) Uani 1 1 d . . . . .
O26 O 1.0100(2) 0.54066(16) 0.88710(8) 0.0223(4) Uani 1 1 d . . . . .
O69 O 0.6988(2) 0.50361(15) 0.52182(7) 0.0166(4) Uani 1 1 d . . . . .
O104 O 0.9777(2) 0.30434(16) 0.63789(8) 0.0230(4) Uani 1 1 d . . . . .
O25 O 1.0502(2) 0.24816(15) 1.00487(8) 0.0205(4) Uani 1 1 d . . . . .
O39 O 0.3121(2) 0.72901(15) 0.78050(7) 0.0181(4) Uani 1 1 d . . . . .
O78 O 0.5298(2) 0.80528(16) 0.63442(8) 0.0227(4) Uani 1 1 d . . . . .
O102 O 0.6654(2) -0.07709(16) 0.48143(8) 0.0224(4) Uani 1 1 d . . . . .
O51 O 0.5341(3) 0.75441(16) 1.01101(8) 0.0239(4) Uani 1 1 d . . . . .
O13 O 1.1495(2) 0.23618(15) 0.77972(7) 0.0181(4) Uani 1 1 d . . . . .
O52 O 0.5209(3) 1.02823(17) 0.88295(8) 0.0259(5) Uani 1 1 d . . . . .
O103 O 0.9484(2) -0.02724(16) 0.71646(8) 0.0241(4) Uani 1 1 d . . . . .
O76 O 0.8382(2) 0.41286(16) 0.48109(8) 0.0235(4) Uani 1 1 d . . . . .
O50 O 0.2088(3) 0.65105(17) 0.72968(8) 0.0262(5) Uani 1 1 d . . . . .
O77 O 0.5060(3) 0.48374(17) 0.72690(9) 0.0280(5) Uani 1 1 d . . . . .
N1 N 1.0015(2) 0.38364(17) 0.94009(8) 0.0143(4) Uani 1 1 d . . . . .
O24 O 1.2540(3) 0.15546(17) 0.72660(8) 0.0273(5) Uani 1 1 d . . . . .
N27 N 0.4978(3) 0.88100(17) 0.94183(8) 0.0163(4) Uani 1 1 d . . . . .
N79 N 0.9895(2) 0.13133(17) 0.66888(8) 0.0148(4) Uani 1 1 d . . . . .
N53 N 0.4930(2) 0.63795(17) 0.67183(8) 0.0154(4) Uani 1 1 d . . . . .
C9 C 1.0498(3) 0.4825(2) 0.92354(10) 0.0146(5) Uani 1 1 d . . . . .
C3 C 1.1664(3) 0.40659(19) 0.99539(9) 0.0130(4) Uani 1 1 d . . . . .
C35 C 0.5529(3) 0.9761(2) 0.92171(10) 0.0166(5) Uani 1 1 d . . . . .
C8 C 1.1542(3) 0.49536(19) 0.95998(9) 0.0134(4) Uani 1 1 d . . . . .
C2 C 1.0702(3) 0.33282(19) 0.98343(9) 0.0138(4) Uani 1 1 d . . . . .
C29 C 0.6585(3) 0.9109(2) 0.99678(9) 0.0146(5) Uani 1 1 d . . . . .
C28 C 0.5598(3) 0.8359(2) 0.98710(9) 0.0157(5) Uani 1 1 d . . . . .
C34 C 0.6547(3) 0.9937(2) 0.95790(10) 0.0154(5) Uani 1 1 d . . . . .
C7 C 1.2306(3) 0.5778(2) 0.96230(10) 0.0180(5) Uani 1 1 d . . . . .
H7 H 1.221100 0.638667 0.938303 0.022 Uiso 1 1 calc R U . . .
C61 C 0.5571(3) 0.7324(2) 0.66601(10) 0.0157(5) Uani 1 1 d . . . . .
C4 C 1.2570(3) 0.3966(2) 1.03427(10) 0.0167(5) Uani 1 1 d . . . . .
H4 H 1.265137 0.335878 1.058399 0.020 Uiso 1 1 calc R U . . .
C6 C 1.3228(3) 0.5685(2) 1.00139(11) 0.0203(5) Uani 1 1 d . . . . .
H6 H 1.377379 0.623860 1.004026 0.024 Uiso 1 1 calc R U . . .
C33 C 0.7376(3) 1.0756(2) 0.95702(11) 0.0214(5) Uani 1 1 d . . . . .
H33 H 0.735845 1.131889 0.930284 0.026 Uiso 1 1 calc R U . . .
C5 C 1.3356(3) 0.4792(2) 1.03647(11) 0.0197(5) Uani 1 1 d . . . . .
H5 H 1.399507 0.474504 1.062511 0.024 Uiso 1 1 calc R U . . .
C90 C 0.9699(3) 0.1204(2) 0.53769(9) 0.0155(5) Uani 1 1 d . . . . .
H90A H 0.982517 0.187650 0.544384 0.019 Uiso 1 1 calc R U . . .
H90B H 1.030248 0.114239 0.509170 0.019 Uiso 1 1 calc R U . . .
C87 C 0.9360(3) 0.2312(2) 0.66603(10) 0.0157(5) Uani 1 1 d . . . . .
C30 C 0.7440(3) 0.9060(2) 1.03642(10) 0.0194(5) Uani 1 1 d . . . . .
H30 H 0.746390 0.849055 1.062804 0.023 Uiso 1 1 calc R U . . .
C60 C 0.6553(3) 0.7207(2) 0.70764(10) 0.0157(5) Uani 1 1 d . . . . .
C68 C 0.7969(3) 0.4942(2) 0.48653(10) 0.0175(5) Uani 1 1 d . . . . .
C70 C 0.7819(3) 0.6267(2) 0.56416(9) 0.0144(5) Uani 1 1 d . . . . .
C64 C 0.5251(3) 0.6258(2) 0.53872(10) 0.0169(5) Uani 1 1 d . . . . .
H64A H 0.464942 0.621815 0.510981 0.020 Uiso 1 1 calc R U . . .
H64B H 0.509896 0.693913 0.545260 0.020 Uiso 1 1 calc R U . . .
C32 C 0.8234(3) 1.0720(2) 0.99687(12) 0.0236(6) Uani 1 1 d . . . . .
H32 H 0.880878 1.126996 0.997654 0.028 Uiso 1 1 calc R U . . .
C85 C 0.7405(3) 0.2986(2) 0.71899(10) 0.0195(5) Uani 1 1 d . . . . .
H85 H 0.743481 0.366807 0.701890 0.023 Uiso 1 1 calc R U . . .
C96 C 0.7124(3) 0.1307(2) 0.56644(9) 0.0147(5) Uani 1 1 d . . . . .
C38 C 0.4604(3) 0.8392(2) 0.81191(10) 0.0197(5) Uani 1 1 d . . . . .
H38A H 0.468362 0.908871 0.816104 0.024 Uiso 1 1 calc R U . . .
H38B H 0.541374 0.824415 0.791083 0.024 Uiso 1 1 calc R U . . .
C80 C 0.9233(3) 0.0624(2) 0.70661(10) 0.0168(5) Uani 1 1 d . . . . .
C101 C 0.6986(3) 0.2282(2) 0.57426(10) 0.0175(5) Uani 1 1 d . . . . .
H101 H 0.752133 0.280023 0.554853 0.021 Uiso 1 1 calc R U . . .
C31 C 0.8261(3) 0.9879(2) 1.03596(11) 0.0233(6) Uani 1 1 d . . . . .
H31 H 0.885628 0.987229 1.062744 0.028 Uiso 1 1 calc R U . . .
C92 C 0.8137(3) 0.11007(19) 0.52658(9) 0.0128(4) Uani 1 1 d . . . . .
C75 C 0.7950(3) 0.7248(2) 0.57003(10) 0.0185(5) Uani 1 1 d . . . . .
H75 H 0.742026 0.778896 0.550085 0.022 Uiso 1 1 calc R U . . .
C44 C 0.1898(3) 0.8578(2) 0.81511(9) 0.0162(5) Uani 1 1 d . . . . .
C86 C 0.8272(3) 0.2237(2) 0.70577(9) 0.0156(5) Uani 1 1 d . . . . .
C81 C 0.8206(3) 0.1236(2) 0.72990(10) 0.0174(5) Uani 1 1 d . . . . .
C95 C 0.7026(3) 0.0021(2) 0.48738(10) 0.0165(5) Uani 1 1 d . . . . .
C40 C 0.3198(3) 0.8327(2) 0.78600(10) 0.0168(5) Uani 1 1 d . . . . .
C17 C 1.2220(3) 0.2340(2) 0.73737(10) 0.0195(5) Uani 1 1 d . . . . .
C43 C 0.2449(3) 0.7281(2) 0.73827(10) 0.0186(5) Uani 1 1 d . . . . .
C93 C 0.7708(3) 0.1713(2) 0.47591(9) 0.0159(5) Uani 1 1 d . . . . .
H93A H 0.731124 0.239112 0.477419 0.019 Uiso 1 1 calc R U . . .
H93B H 0.852987 0.177979 0.452942 0.019 Uiso 1 1 calc R U . . .
C54 C 0.5428(3) 0.5696(2) 0.71385(11) 0.0187(5) Uani 1 1 d . . . . .
C49 C 0.1129(3) 0.7809(2) 0.84423(10) 0.0197(5) Uani 1 1 d . . . . .
H49 H 0.138891 0.712596 0.844421 0.024 Uiso 1 1 calc R U . . .
C12 C 0.9916(3) 0.3512(2) 0.81089(10) 0.0205(5) Uani 1 1 d . . . . .
H12A H 0.916101 0.343405 0.788318 0.025 Uiso 1 1 calc R U . . .
H12B H 0.979526 0.419561 0.817295 0.025 Uiso 1 1 calc R U . . .
C59 C 0.7446(3) 0.7896(2) 0.71912(10) 0.0196(5) Uani 1 1 d . . . . .
H59 H 0.751890 0.855094 0.699096 0.024 Uiso 1 1 calc R U . . .
C71 C 0.8592(3) 0.5481(2) 0.59383(10) 0.0206(5) Uani 1 1 d . . . . .
H71 H 0.849625 0.480813 0.590694 0.025 Uiso 1 1 calc R U . . .
C65 C 0.6813(3) 0.60879(19) 0.52567(10) 0.0142(5) Uani 1 1 d . . . . .
C42 C 0.2302(3) 0.8330(2) 0.70774(10) 0.0199(5) Uani 1 1 d . . . . .
H42A H 0.129551 0.858671 0.706785 0.024 Uiso 1 1 calc R U . . .
H42B H 0.264921 0.835336 0.674159 0.024 Uiso 1 1 calc R U . . .
C55 C 0.6446(3) 0.6247(2) 0.73650(10) 0.0185(5) Uani 1 1 d . . . . .
C66 C 0.7217(3) 0.6675(2) 0.47415(10) 0.0175(5) Uani 1 1 d . . . . .
H66A H 0.639205 0.677399 0.452181 0.021 Uiso 1 1 calc R U . . .
H66B H 0.759189 0.733723 0.474831 0.021 Uiso 1 1 calc R U . . .
C48 C -0.0014(4) 0.8038(3) 0.87292(12) 0.0291(7) Uani 1 1 d . . . . .
H48 H -0.053340 0.751162 0.892436 0.035 Uiso 1 1 calc R U . . .
C14 C 1.1383(3) 0.3390(2) 0.78728(10) 0.0169(5) Uani 1 1 d . . . . .
C45 C 0.1502(3) 0.9579(2) 0.81515(10) 0.0219(6) Uani 1 1 d . . . . .
H45 H 0.201835 1.010724 0.795631 0.026 Uiso 1 1 calc R U . . .
C21 C 1.4779(3) 0.3884(3) 0.87728(12) 0.0273(6) Uani 1 1 d . . . . .
H21 H 1.552313 0.400018 0.897273 0.033 Uiso 1 1 calc R U . . .
C16 C 1.2473(3) 0.3391(2) 0.71000(10) 0.0222(6) Uani 1 1 d . . . . .
H16A H 1.223016 0.348269 0.675347 0.027 Uiso 1 1 calc R U . . .
H16B H 1.347930 0.355876 0.712361 0.027 Uiso 1 1 calc R U . . .
C97 C 0.6346(3) 0.0550(2) 0.59562(10) 0.0200(5) Uani 1 1 d . . . . .
H97 H 0.644890 -0.012006 0.591191 0.024 Uiso 1 1 calc R U . . .
C22 C 1.4570(3) 0.2912(3) 0.87206(11) 0.0253(6) Uani 1 1 d . . . . .
H22 H 1.517358 0.236731 0.888184 0.030 Uiso 1 1 calc R U . . .
C23 C 1.3467(3) 0.2740(2) 0.84299(10) 0.0198(5) Uani 1 1 d . . . . .
H23 H 1.330844 0.207615 0.839714 0.024 Uiso 1 1 calc R U . . .
C82 C 0.7289(3) 0.0936(2) 0.76896(11) 0.0249(6) Uani 1 1 d . . . . .
H82 H 0.724964 0.024988 0.785404 0.030 Uiso 1 1 calc R U . . .
C18 C 1.2600(3) 0.3547(2) 0.81878(9) 0.0162(5) Uani 1 1 d . . . . .
C94 C 0.6574(3) 0.1074(2) 0.46157(10) 0.0186(5) Uani 1 1 d . . . . .
H94A H 0.561260 0.126845 0.472601 0.022 Uiso 1 1 calc R U . . .
H94B H 0.656841 0.113916 0.425975 0.022 Uiso 1 1 calc R U . . .
C99 C 0.5271(3) 0.1747(3) 0.63870(11) 0.0292(7) Uani 1 1 d . . . . .
H99 H 0.463039 0.189710 0.662937 0.035 Uiso 1 1 calc R U . . .
C74 C 0.8856(3) 0.7437(2) 0.60507(11) 0.0243(6) Uani 1 1 d . . . . .
H74 H 0.893793 0.810538 0.608991 0.029 Uiso 1 1 calc R U . . .
C84 C 0.6482(3) 0.2691(2) 0.75871(11) 0.0241(6) Uani 1 1 d . . . . .
H84 H 0.588310 0.318446 0.769257 0.029 Uiso 1 1 calc R U . . .
C72 C 0.9512(4) 0.5685(3) 0.62830(11) 0.0288(7) Uani 1 1 d . . . . .
H72 H 1.005725 0.514843 0.647935 0.035 Uiso 1 1 calc R U . . .
C100 C 0.6066(3) 0.2497(2) 0.61046(11) 0.0240(6) Uani 1 1 d . . . . .
H100 H 0.598233 0.316088 0.615810 0.029 Uiso 1 1 calc R U . . .
C67 C 0.8374(3) 0.5974(2) 0.45907(10) 0.0203(5) Uani 1 1 d . . . . .
H67A H 0.837065 0.602297 0.423591 0.024 Uiso 1 1 calc R U . . .
H67B H 0.933055 0.613337 0.468500 0.024 Uiso 1 1 calc R U . . .
C47 C -0.0393(3) 0.9027(3) 0.87304(12) 0.0289(7) Uani 1 1 d . . . . .
H47 H -0.116233 0.918106 0.893053 0.035 Uiso 1 1 calc R U . . .
C58 C 0.8236(3) 0.7584(2) 0.76149(11) 0.0241(6) Uani 1 1 d . . . . .
H58 H 0.885899 0.803635 0.770614 0.029 Uiso 1 1 calc R U . . .
C19 C 1.2829(3) 0.4514(2) 0.82450(11) 0.0216(5) Uani 1 1 d . . . . .
H19 H 1.223706 0.506498 0.808318 0.026 Uiso 1 1 calc R U . . .
C41 C 0.3230(3) 0.8939(2) 0.73318(10) 0.0199(5) Uani 1 1 d . . . . .
H41A H 0.281955 0.963018 0.730673 0.024 Uiso 1 1 calc R U . . .
H41B H 0.421408 0.897188 0.719607 0.024 Uiso 1 1 calc R U . . .
C15 C 1.1469(3) 0.4039(2) 0.73532(10) 0.0209(5) Uani 1 1 d . . . . .
H15A H 1.051960 0.414924 0.720040 0.025 Uiso 1 1 calc R U . . .
H15B H 1.187195 0.469760 0.734892 0.025 Uiso 1 1 calc R U . . .
C73 C 0.9637(3) 0.6653(3) 0.63418(11) 0.0284(7) Uani 1 1 d . . . . .
H73 H 1.025486 0.678153 0.658022 0.034 Uiso 1 1 calc R U . . .
C20 C 1.3922(4) 0.4674(3) 0.85386(12) 0.0272(6) Uani 1 1 d . . . . .
H20 H 1.407389 0.533534 0.857680 0.033 Uiso 1 1 calc R U . . .
C56 C 0.7227(3) 0.5935(2) 0.77857(12) 0.0258(6) Uani 1 1 d . . . . .
H56 H 0.715131 0.527820 0.798364 0.031 Uiso 1 1 calc R U . . .
C83 C 0.6424(4) 0.1685(3) 0.78315(12) 0.0281(7) Uani 1 1 d . . . . .
H83 H 0.578414 0.150720 0.809940 0.034 Uiso 1 1 calc R U . . .
C98 C 0.5417(4) 0.0780(3) 0.63135(12) 0.0300(7) Uani 1 1 d . . . . .
H98 H 0.487879 0.026450 0.650848 0.036 Uiso 1 1 calc R U . . .
C46 C 0.0359(4) 0.9806(3) 0.84355(12) 0.0280(7) Uani 1 1 d . . . . .
H46 H 0.008466 1.048727 0.843047 0.034 Uiso 1 1 calc R U . . .
C57 C 0.8125(4) 0.6618(3) 0.79073(12) 0.0283(7) Uani 1 1 d . . . . .
H57 H 0.867360 0.642596 0.819382 0.034 Uiso 1 1 calc R U . . .


_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
S11 S10 2.0237(9) . ?
S11 C12 1.833(3) . ?
S37 S36 2.0348(10) . ?
S37 C38 1.813(3) . ?
S63 S62 2.0268(9) . ?
S63 C64 1.828(3) . ?
S10 N1 1.696(2) . ?
S36 N27 1.692(2) . ?
S89 S88 2.0214(9) . ?
S89 C90 1.822(3) . ?
S88 N79 1.707(2) . ?
S62 N53 1.700(2) . ?
O91 C92 1.466(3) . ?
O91 C95 1.370(3) . ?
O26 C9 1.207(3) . ?
O69 C68 1.363(3) . ?
O69 C65 1.464(3) . ?
O104 C87 1.205(3) . ?
O25 C2 1.201(3) . ?
O39 C40 1.462(3) . ?
O39 C43 1.366(3) . ?
O78 C61 1.201(3) . ?
O102 C95 1.199(4) . ?
O51 C28 1.198(3) . ?
O13 C17 1.367(3) . ?
O13 C14 1.464(3) . ?
O52 C35 1.203(3) . ?
O103 C80 1.206(3) . ?
O76 C68 1.199(4) . ?
O50 C43 1.196(4) . ?
O77 C54 1.213(4) . ?
N1 C9 1.418(3) . ?
N1 C2 1.419(3) . ?
O24 C17 1.200(4) . ?
N27 C35 1.413(3) . ?
N27 C28 1.416(3) . ?
N79 C87 1.415(3) . ?
N79 C80 1.409(3) . ?
N53 C61 1.424(4) . ?
N53 C54 1.411(3) . ?
C9 C8 1.483(4) . ?
C3 C8 1.391(4) . ?
C3 C2 1.482(4) . ?
C3 C4 1.385(4) . ?
C35 C34 1.482(4) . ?
C8 C7 1.378(4) . ?
C29 C28 1.487(4) . ?
C29 C34 1.389(4) . ?
C29 C30 1.382(4) . ?
C34 C33 1.389(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.400(4) . ?
C61 C60 1.488(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.392(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.391(4) . ?
C5 H5 0.9500 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C92 1.526(4) . ?
C87 C86 1.489(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(4) . ?
C60 C59 1.385(4) . ?
C60 C55 1.387(4) . ?
C68 C67 1.511(4) . ?
C70 C75 1.396(4) . ?
C70 C71 1.391(4) . ?
C70 C65 1.525(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.522(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.404(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.385(4) . ?
C85 C84 1.399(4) . ?
C96 C101 1.395(4) . ?
C96 C92 1.521(3) . ?
C96 C97 1.395(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C40 1.540(4) . ?
C80 C81 1.481(4) . ?
C101 H101 0.9500 . ?
C101 C100 1.394(4) . ?
C31 H31 0.9500 . ?
C92 C93 1.541(3) . ?
C75 H75 0.9500 . ?
C75 C74 1.395(4) . ?
C44 C40 1.522(4) . ?
C44 C49 1.401(4) . ?
C44 C45 1.398(4) . ?
C86 C81 1.389(4) . ?
C81 C82 1.383(4) . ?
C95 C94 1.506(4) . ?
C40 C41 1.541(4) . ?
C17 C16 1.498(4) . ?
C43 C42 1.500(4) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.525(4) . ?
C54 C55 1.484(4) . ?
C49 H49 0.9500 . ?
C49 C48 1.394(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C14 1.532(4) . ?
C59 H59 0.9500 . ?
C59 C58 1.396(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.399(4) . ?
C65 C66 1.546(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.527(4) . ?
C55 C56 1.385(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.526(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.379(5) . ?
C14 C18 1.517(4) . ?
C14 C15 1.539(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(5) . ?
C21 C20 1.368(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.531(4) . ?
C97 H97 0.9500 . ?
C97 C98 1.396(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(4) . ?
C23 H23 0.9500 . ?
C23 C18 1.396(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.396(4) . ?
C18 C19 1.391(4) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C99 H99 0.9500 . ?
C99 C100 1.387(5) . ?
C99 C98 1.380(5) . ?
C74 H74 0.9500 . ?
C74 C73 1.386(5) . ?
C84 H84 0.9500 . ?
C84 C83 1.395(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.378(5) . ?
C100 H100 0.9500 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C47 H47 0.9500 . ?
C47 C46 1.405(5) . ?
C58 H58 0.9500 . ?
C58 C57 1.399(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C73 H73 0.9500 . ?
C20 H20 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.390(5) . ?
C83 H83 0.9500 . ?
C98 H98 0.9500 . ?
C46 H46 0.9500 . ?
C57 H57 0.9500 . ?

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
C12 S11 S10 104.13(10) . . ?
C38 S37 S36 103.78(10) . . ?
C64 S63 S62 104.98(9) . . ?
N1 S10 S11 105.63(9) . . ?
N27 S36 S37 104.49(9) . . ?
C90 S89 S88 104.82(9) . . ?
N79 S88 S89 103.55(9) . . ?
N53 S62 S63 104.27(9) . . ?
C95 O91 C92 110.25(19) . . ?
C68 O69 C65 110.3(2) . . ?
C43 O39 C40 109.7(2) . . ?
C17 O13 C14 110.1(2) . . ?
C9 N1 S10 124.02(18) . . ?
C9 N1 C2 111.7(2) . . ?
C2 N1 S10 124.19(18) . . ?
C35 N27 S36 124.30(19) . . ?
C35 N27 C28 112.0(2) . . ?
C28 N27 S36 123.66(19) . . ?
C87 N79 S88 124.65(19) . . ?
C80 N79 S88 123.31(19) . . ?
C80 N79 C87 112.0(2) . . ?
C61 N53 S62 125.25(18) . . ?
C54 N53 S62 123.51(19) . . ?
C54 N53 C61 111.1(2) . . ?
O26 C9 N1 124.9(2) . . ?
O26 C9 C8 129.7(3) . . ?
N1 C9 C8 105.4(2) . . ?
C8 C3 C2 109.0(2) . . ?
C4 C3 C8 121.6(2) . . ?
C4 C3 C2 129.5(2) . . ?
O52 C35 N27 125.0(3) . . ?
O52 C35 C34 129.6(3) . . ?
N27 C35 C34 105.4(2) . . ?
C3 C8 C9 108.7(2) . . ?
C7 C8 C9 129.8(2) . . ?
C7 C8 C3 121.5(2) . . ?
O25 C2 N1 125.5(2) . . ?
O25 C2 C3 129.3(2) . . ?
N1 C2 C3 105.2(2) . . ?
C34 C29 C28 108.8(2) . . ?
C30 C29 C28 129.2(3) . . ?
C30 C29 C34 122.0(3) . . ?
O51 C28 N27 125.2(2) . . ?
O51 C28 C29 129.7(3) . . ?
N27 C28 C29 105.0(2) . . ?
C29 C34 C35 108.8(2) . . ?
C33 C34 C35 129.9(3) . . ?
C33 C34 C29 121.3(3) . . ?
C8 C7 H7 121.3 . . ?
C8 C7 C6 117.4(3) . . ?
C6 C7 H7 121.3 . . ?
O78 C61 N53 125.1(2) . . ?
O78 C61 C60 129.5(3) . . ?
N53 C61 C60 105.4(2) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.2(3) . . ?
C5 C4 H4 121.4 . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C34 C33 H33 121.3 . . ?
C34 C33 C32 117.3(3) . . ?
C32 C33 H33 121.3 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
S89 C90 H90A 109.6 . . ?
S89 C90 H90B 109.6 . . ?
H90A C90 H90B 108.1 . . ?
C92 C90 S89 110.27(18) . . ?
C92 C90 H90A 109.6 . . ?
C92 C90 H90B 109.6 . . ?
O104 C87 N79 125.1(3) . . ?
O104 C87 C86 129.8(3) . . ?
N79 C87 C86 105.1(2) . . ?
C29 C30 H30 121.5 . . ?
C29 C30 C31 117.0(3) . . ?
C31 C30 H30 121.5 . . ?
C59 C60 C61 129.3(3) . . ?
C59 C60 C55 121.9(2) . . ?
C55 C60 C61 108.8(2) . . ?
O69 C68 C67 109.5(2) . . ?
O76 C68 O69 120.8(3) . . ?
O76 C68 C67 129.7(3) . . ?
C75 C70 C65 118.8(2) . . ?
C71 C70 C75 119.3(3) . . ?
C71 C70 C65 121.8(2) . . ?
S63 C64 H64A 109.5 . . ?
S63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C65 C64 S63 110.82(18) . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C33 C32 H32 119.6 . . ?
C33 C32 C31 120.8(3) . . ?
C31 C32 H32 119.6 . . ?
C86 C85 H85 121.6 . . ?
C86 C85 C84 116.8(3) . . ?
C84 C85 H85 121.6 . . ?
C101 C96 C92 118.7(2) . . ?
C101 C96 C97 119.3(2) . . ?
C97 C96 C92 122.0(2) . . ?
S37 C38 H38A 108.9 . . ?
S37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C40 C38 S37 113.4(2) . . ?
C40 C38 H38A 108.9 . . ?
C40 C38 H38B 108.9 . . ?
O103 C80 N79 125.3(3) . . ?
O103 C80 C81 129.1(3) . . ?
N79 C80 C81 105.6(2) . . ?
C96 C101 H101 119.9 . . ?
C100 C101 C96 120.2(3) . . ?
C100 C101 H101 119.9 . . ?
C30 C31 C32 121.6(3) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
O91 C92 C90 106.6(2) . . ?
O91 C92 C96 108.9(2) . . ?
O91 C92 C93 102.8(2) . . ?
C90 C92 C93 112.7(2) . . ?
C96 C92 C90 112.7(2) . . ?
C96 C92 C93 112.5(2) . . ?
C70 C75 H75 119.9 . . ?
C74 C75 C70 120.2(3) . . ?
C74 C75 H75 119.9 . . ?
C49 C44 C40 120.4(2) . . ?
C45 C44 C40 120.4(3) . . ?
C45 C44 C49 119.1(3) . . ?
C85 C86 C87 129.6(3) . . ?
C85 C86 C81 121.8(3) . . ?
C81 C86 C87 108.7(2) . . ?
C86 C81 C80 108.7(2) . . ?
C82 C81 C80 129.5(3) . . ?
C82 C81 C86 121.8(3) . . ?
O91 C95 C94 109.5(2) . . ?
O102 C95 O91 120.8(2) . . ?
O102 C95 C94 129.7(3) . . ?
O39 C40 C38 107.2(2) . . ?
O39 C40 C44 108.5(2) . . ?
O39 C40 C41 103.2(2) . . ?
C44 C40 C38 112.1(2) . . ?
C44 C40 C41 113.7(2) . . ?
C41 C40 C38 111.4(2) . . ?
O13 C17 C16 109.9(2) . . ?
O24 C17 O13 120.6(3) . . ?
O24 C17 C16 129.4(3) . . ?
O39 C43 C42 109.8(2) . . ?
O50 C43 O39 121.0(3) . . ?
O50 C43 C42 129.1(3) . . ?
C92 C93 H93A 111.3 . . ?
C92 C93 H93B 111.3 . . ?
H93A C93 H93B 109.2 . . ?
C94 C93 C92 102.2(2) . . ?
C94 C93 H93A 111.3 . . ?
C94 C93 H93B 111.3 . . ?
O77 C54 N53 124.4(3) . . ?
O77 C54 C55 129.5(3) . . ?
N53 C54 C55 106.1(2) . . ?
C44 C49 H49 119.8 . . ?
C48 C49 C44 120.4(3) . . ?
C48 C49 H49 119.8 . . ?
S11 C12 H12A 109.4 . . ?
S11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C12 S11 111.02(19) . . ?
C14 C12 H12A 109.4 . . ?
C14 C12 H12B 109.4 . . ?
C60 C59 H59 121.5 . . ?
C60 C59 C58 116.9(3) . . ?
C58 C59 H59 121.5 . . ?
C70 C71 H71 120.2 . . ?
C70 C71 C72 119.7(3) . . ?
C72 C71 H71 120.2 . . ?
O69 C65 C70 109.1(2) . . ?
O69 C65 C64 106.3(2) . . ?
O69 C65 C66 103.1(2) . . ?
C70 C65 C66 112.4(2) . . ?
C64 C65 C70 112.5(2) . . ?
C64 C65 C66 112.8(2) . . ?
C43 C42 H42A 111.0 . . ?
C43 C42 H42B 111.0 . . ?
C43 C42 C41 104.0(2) . . ?
H42A C42 H42B 109.0 . . ?
C41 C42 H42A 111.0 . . ?
C41 C42 H42B 111.0 . . ?
C60 C55 C54 108.6(2) . . ?
C56 C55 C60 121.3(3) . . ?
C56 C55 C54 130.1(3) . . ?
C65 C66 H66A 111.4 . . ?
C65 C66 H66B 111.4 . . ?
H66A C66 H66B 109.3 . . ?
C67 C66 C65 101.8(2) . . ?
C67 C66 H66A 111.4 . . ?
C67 C66 H66B 111.4 . . ?
C49 C48 H48 119.9 . . ?
C47 C48 C49 120.2(3) . . ?
C47 C48 H48 119.9 . . ?
O13 C14 C12 106.4(2) . . ?
O13 C14 C18 109.4(2) . . ?
O13 C14 C15 103.1(2) . . ?
C12 C14 C15 111.8(2) . . ?
C18 C14 C12 112.6(2) . . ?
C18 C14 C15 112.9(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 H45 119.8 . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.5(3) . . ?
C17 C16 H16A 111.1 . . ?
C17 C16 H16B 111.1 . . ?
C17 C16 C15 103.4(2) . . ?
H16A C16 H16B 109.0 . . ?
C15 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
C96 C97 H97 120.1 . . ?
C96 C97 C98 119.8(3) . . ?
C98 C97 H97 120.1 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.7(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C18 C23 C22 119.8(3) . . ?
C18 C23 H23 120.1 . . ?
C81 C82 H82 121.5 . . ?
C81 C82 C83 117.1(3) . . ?
C83 C82 H82 121.5 . . ?
C23 C18 C14 121.4(3) . . ?
C19 C18 C14 119.1(2) . . ?
C19 C18 C23 119.6(3) . . ?
C95 C94 C93 103.3(2) . . ?
C95 C94 H94A 111.1 . . ?
C95 C94 H94B 111.1 . . ?
C93 C94 H94A 111.1 . . ?
C93 C94 H94B 111.1 . . ?
H94A C94 H94B 109.1 . . ?
C100 C99 H99 120.2 . . ?
C98 C99 H99 120.2 . . ?
C98 C99 C100 119.6(3) . . ?
C75 C74 H74 119.9 . . ?
C73 C74 C75 120.3(3) . . ?
C73 C74 H74 119.9 . . ?
C85 C84 H84 119.3 . . ?
C83 C84 C85 121.3(3) . . ?
C83 C84 H84 119.3 . . ?
C71 C72 H72 119.5 . . ?
C73 C72 C71 120.9(3) . . ?
C73 C72 H72 119.5 . . ?
C101 C100 H100 119.8 . . ?
C99 C100 C101 120.3(3) . . ?
C99 C100 H100 119.8 . . ?
C68 C67 C66 103.5(2) . . ?
C68 C67 H67A 111.1 . . ?
C68 C67 H67B 111.1 . . ?
C66 C67 H67A 111.1 . . ?
C66 C67 H67B 111.1 . . ?
H67A C67 H67B 109.0 . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C46 119.9(3) . . ?
C46 C47 H47 120.0 . . ?
C59 C58 H58 119.4 . . ?
C59 C58 C57 121.2(3) . . ?
C57 C58 H58 119.4 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C40 C41 H41A 111.4 . . ?
C40 C41 H41B 111.4 . . ?
C42 C41 C40 102.0(2) . . ?
C42 C41 H41A 111.4 . . ?
C42 C41 H41B 111.4 . . ?
H41A C41 H41B 109.2 . . ?
C14 C15 H15A 111.3 . . ?
C14 C15 H15B 111.3 . . ?
C16 C15 C14 102.1(2) . . ?
C16 C15 H15A 111.3 . . ?
C16 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
C74 C73 H73 120.2 . . ?
C72 C73 C74 119.5(3) . . ?
C72 C73 H73 120.2 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C55 C56 H56 121.3 . . ?
C55 C56 C57 117.5(3) . . ?
C57 C56 H56 121.3 . . ?
C82 C83 H83 119.4 . . ?
C84 C83 C82 121.2(3) . . ?
C84 C83 H83 119.4 . . ?
C97 C98 H98 119.6 . . ?
C99 C98 C97 120.8(3) . . ?
C99 C98 H98 119.6 . . ?
C45 C46 C47 120.0(3) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C58 C57 H57 119.4 . . ?
C56 C57 C58 121.1(3) . . ?
C56 C57 H57 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S11 S10 N1 C9 95.5(2) . . . . ?
S11 S10 N1 C2 -88.3(2) . . . . ?
S11 C12 C14 O13 58.1(2) . . . . ?
S11 C12 C14 C18 -61.7(3) . . . . ?
S11 C12 C14 C15 169.87(19) . . . . ?
S37 S36 N27 C35 88.0(2) . . . . ?
S37 S36 N27 C28 -94.9(2) . . . . ?
S37 C38 C40 O39 -58.6(3) . . . . ?
S37 C38 C40 C44 60.4(3) . . . . ?
S37 C38 C40 C41 -170.82(19) . . . . ?
S63 S62 N53 C61 102.3(2) . . . . ?
S63 S62 N53 C54 -81.8(2) . . . . ?
S63 C64 C65 O69 53.0(2) . . . . ?
S63 C64 C65 C70 -66.3(3) . . . . ?
S63 C64 C65 C66 165.30(19) . . . . ?
S10 S11 C12 C14 139.48(18) . . . . ?
S10 N1 C9 O26 -4.6(4) . . . . ?
S10 N1 C9 C8 175.23(18) . . . . ?
S10 N1 C2 O25 4.1(4) . . . . ?
S10 N1 C2 C3 -175.31(18) . . . . ?
S36 S37 C38 C40 -83.9(2) . . . . ?
S36 N27 C35 O52 -4.8(4) . . . . ?
S36 N27 C35 C34 175.68(19) . . . . ?
S36 N27 C28 O51 4.5(4) . . . . ?
S36 N27 C28 C29 -175.43(19) . . . . ?
S89 S88 N79 C87 -110.6(2) . . . . ?
S89 S88 N79 C80 73.0(2) . . . . ?
S89 C90 C92 O91 -53.5(2) . . . . ?
S89 C90 C92 C96 65.9(2) . . . . ?
S89 C90 C92 C93 -165.41(18) . . . . ?
S88 S89 C90 C92 -131.58(16) . . . . ?
S88 N79 C87 O104 1.0(4) . . . . ?
S88 N79 C87 C86 -176.39(18) . . . . ?
S88 N79 C80 O103 -4.0(4) . . . . ?
S88 N79 C80 C81 176.16(18) . . . . ?
S62 S63 C64 C65 132.98(17) . . . . ?
S62 N53 C61 O78 -0.6(4) . . . . ?
S62 N53 C61 C60 176.85(18) . . . . ?
S62 N53 C54 O77 4.3(4) . . . . ?
S62 N53 C54 C55 -175.88(19) . . . . ?
O91 C92 C93 C94 34.1(2) . . . . ?
O91 C95 C94 C93 15.3(3) . . . . ?
O26 C9 C8 C3 -179.2(3) . . . . ?
O26 C9 C8 C7 1.6(5) . . . . ?
O69 C68 C67 C66 -14.5(3) . . . . ?
O69 C65 C66 C67 -33.9(2) . . . . ?
O104 C87 C86 C85 3.8(5) . . . . ?
O104 C87 C86 C81 -177.1(3) . . . . ?
O39 C40 C41 C42 33.3(3) . . . . ?
O39 C43 C42 C41 10.5(3) . . . . ?
O78 C61 C60 C59 -3.3(5) . . . . ?
O78 C61 C60 C55 175.9(3) . . . . ?
O102 C95 C94 C93 -165.0(3) . . . . ?
O13 C17 C16 C15 -14.2(3) . . . . ?
O13 C14 C18 C23 -11.4(4) . . . . ?
O13 C14 C18 C19 170.3(2) . . . . ?
O13 C14 C15 C16 -33.2(3) . . . . ?
O52 C35 C34 C29 -178.7(3) . . . . ?
O52 C35 C34 C33 1.4(5) . . . . ?
O103 C80 C81 C86 -179.1(3) . . . . ?
O103 C80 C81 C82 0.7(5) . . . . ?
O76 C68 C67 C66 165.6(3) . . . . ?
O50 C43 C42 C41 -168.4(3) . . . . ?
O77 C54 C55 C60 178.4(3) . . . . ?
O77 C54 C55 C56 -0.9(6) . . . . ?
N1 C9 C8 C3 0.9(3) . . . . ?
N1 C9 C8 C7 -178.2(3) . . . . ?
O24 C17 C16 C15 164.7(3) . . . . ?
N27 C35 C34 C29 0.8(3) . . . . ?
N27 C35 C34 C33 -179.1(3) . . . . ?
N79 C87 C86 C85 -179.0(3) . . . . ?
N79 C87 C86 C81 0.1(3) . . . . ?
N79 C80 C81 C86 0.7(3) . . . . ?
N79 C80 C81 C82 -179.4(3) . . . . ?
N53 C61 C60 C59 179.3(3) . . . . ?
N53 C61 C60 C55 -1.5(3) . . . . ?
N53 C54 C55 C60 -1.4(3) . . . . ?
N53 C54 C55 C56 179.2(3) . . . . ?
C9 N1 C2 O25 -179.3(3) . . . . ?
C9 N1 C2 C3 1.3(3) . . . . ?
C9 C8 C7 C6 180.0(3) . . . . ?
C3 C8 C7 C6 0.9(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C35 N27 C28 O51 -178.1(3) . . . . ?
C35 N27 C28 C29 2.0(3) . . . . ?
C35 C34 C33 C32 179.2(3) . . . . ?
C8 C3 C2 O25 179.9(3) . . . . ?
C8 C3 C2 N1 -0.7(3) . . . . ?
C8 C3 C4 C5 0.0(4) . . . . ?
C8 C7 C6 C5 -0.2(4) . . . . ?
C2 N1 C9 O26 178.7(3) . . . . ?
C2 N1 C9 C8 -1.4(3) . . . . ?
C2 C3 C8 C9 -0.2(3) . . . . ?
C2 C3 C8 C7 179.1(2) . . . . ?
C2 C3 C4 C5 -179.9(3) . . . . ?
C29 C34 C33 C32 -0.7(4) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
C28 N27 C35 O52 177.7(3) . . . . ?
C28 N27 C35 C34 -1.8(3) . . . . ?
C28 C29 C34 C35 0.5(3) . . . . ?
C28 C29 C34 C33 -179.6(3) . . . . ?
C28 C29 C30 C31 -179.9(3) . . . . ?
C34 C29 C28 O51 178.6(3) . . . . ?
C34 C29 C28 N27 -1.5(3) . . . . ?
C34 C29 C30 C31 0.3(4) . . . . ?
C34 C33 C32 C31 0.6(4) . . . . ?
C7 C6 C5 C4 -0.5(4) . . . . ?
C61 N53 C54 O77 -179.3(3) . . . . ?
C61 N53 C54 C55 0.5(3) . . . . ?
C61 C60 C59 C58 178.7(3) . . . . ?
C61 C60 C55 C54 1.8(3) . . . . ?
C61 C60 C55 C56 -178.8(3) . . . . ?
C4 C3 C8 C9 179.9(2) . . . . ?
C4 C3 C8 C7 -0.8(4) . . . . ?
C4 C3 C2 O25 -0.2(5) . . . . ?
C4 C3 C2 N1 179.2(3) . . . . ?
C33 C32 C31 C30 -0.1(5) . . . . ?
C90 C92 C93 C94 148.3(2) . . . . ?
C87 N79 C80 O103 179.2(3) . . . . ?
C87 N79 C80 C81 -0.6(3) . . . . ?
C87 C86 C81 C80 -0.5(3) . . . . ?
C87 C86 C81 C82 179.6(3) . . . . ?
C30 C29 C28 O51 -1.2(5) . . . . ?
C30 C29 C28 N27 178.7(3) . . . . ?
C30 C29 C34 C35 -179.7(2) . . . . ?
C30 C29 C34 C33 0.2(4) . . . . ?
C60 C59 C58 C57 0.1(5) . . . . ?
C60 C55 C56 C57 -0.2(5) . . . . ?
C68 O69 C65 C70 -92.8(2) . . . . ?
C68 O69 C65 C64 145.7(2) . . . . ?
C68 O69 C65 C66 26.8(3) . . . . ?
C70 C75 C74 C73 0.3(5) . . . . ?
C70 C71 C72 C73 1.6(5) . . . . ?
C70 C65 C66 C67 83.4(3) . . . . ?
C64 C65 C66 C67 -148.1(2) . . . . ?
C85 C86 C81 C80 178.7(2) . . . . ?
C85 C86 C81 C82 -1.2(4) . . . . ?
C85 C84 C83 C82 0.2(5) . . . . ?
C96 C101 C100 C99 -0.5(4) . . . . ?
C96 C92 C93 C94 -82.8(3) . . . . ?
C96 C97 C98 C99 -0.9(5) . . . . ?
C38 C40 C41 C42 148.0(2) . . . . ?
C80 N79 C87 O104 177.7(3) . . . . ?
C80 N79 C87 C86 0.3(3) . . . . ?
C80 C81 C82 C83 -179.7(3) . . . . ?
C101 C96 C92 O91 -174.7(2) . . . . ?
C101 C96 C92 C90 67.3(3) . . . . ?
C101 C96 C92 C93 -61.5(3) . . . . ?
C101 C96 C97 C98 1.6(4) . . . . ?
C92 O91 C95 O102 -172.6(3) . . . . ?
C92 O91 C95 C94 7.2(3) . . . . ?
C92 C96 C101 C100 179.9(2) . . . . ?
C92 C96 C97 C98 -179.2(3) . . . . ?
C92 C93 C94 C95 -29.9(3) . . . . ?
C75 C70 C71 C72 -1.4(4) . . . . ?
C75 C70 C65 O69 172.8(2) . . . . ?
C75 C70 C65 C64 -69.5(3) . . . . ?
C75 C70 C65 C66 59.1(3) . . . . ?
C75 C74 C73 C72 -0.1(5) . . . . ?
C44 C40 C41 C42 -84.1(3) . . . . ?
C44 C49 C48 C47 -0.3(5) . . . . ?
C44 C45 C46 C47 1.0(5) . . . . ?
C86 C85 C84 C83 -1.2(5) . . . . ?
C86 C81 C82 C83 0.2(5) . . . . ?
C81 C82 C83 C84 0.3(5) . . . . ?
C95 O91 C92 C90 -144.9(2) . . . . ?
C95 O91 C92 C96 93.2(2) . . . . ?
C95 O91 C92 C93 -26.3(3) . . . . ?
C40 O39 C43 O50 -169.3(3) . . . . ?
C40 O39 C43 C42 11.7(3) . . . . ?
C40 C44 C49 C48 176.5(3) . . . . ?
C40 C44 C45 C46 -176.9(3) . . . . ?
C17 O13 C14 C12 143.9(2) . . . . ?
C17 O13 C14 C18 -94.2(3) . . . . ?
C17 O13 C14 C15 26.2(3) . . . . ?
C17 C16 C15 C14 28.7(3) . . . . ?
C43 O39 C40 C38 -146.4(2) . . . . ?
C43 O39 C40 C44 92.3(3) . . . . ?
C43 O39 C40 C41 -28.7(3) . . . . ?
C43 C42 C41 C40 -26.6(3) . . . . ?
C54 N53 C61 O78 -176.9(3) . . . . ?
C54 N53 C61 C60 0.5(3) . . . . ?
C54 C55 C56 C57 179.1(3) . . . . ?
C49 C44 C40 O39 20.1(3) . . . . ?
C49 C44 C40 C38 -98.1(3) . . . . ?
C49 C44 C40 C41 134.3(3) . . . . ?
C49 C44 C45 C46 -0.2(4) . . . . ?
C49 C48 C47 C46 1.1(5) . . . . ?
C12 C14 C18 C23 106.7(3) . . . . ?
C12 C14 C18 C19 -71.7(3) . . . . ?
C12 C14 C15 C16 -147.0(2) . . . . ?
C59 C60 C55 C54 -178.9(3) . . . . ?
C59 C60 C55 C56 0.5(4) . . . . ?
C59 C58 C57 C56 0.1(5) . . . . ?
C71 C70 C75 C74 0.5(4) . . . . ?
C71 C70 C65 O69 -8.0(3) . . . . ?
C71 C70 C65 C64 109.7(3) . . . . ?
C71 C70 C65 C66 -121.7(3) . . . . ?
C71 C72 C73 C74 -0.9(5) . . . . ?
C65 O69 C68 O76 171.9(2) . . . . ?
C65 O69 C68 C67 -8.0(3) . . . . ?
C65 C70 C75 C74 179.7(3) . . . . ?
C65 C70 C71 C72 179.4(3) . . . . ?
C65 C66 C67 C68 29.2(3) . . . . ?
C55 C60 C59 C58 -0.4(4) . . . . ?
C55 C56 C57 C58 -0.1(5) . . . . ?
C48 C47 C46 C45 -1.4(5) . . . . ?
C14 O13 C17 O24 173.3(3) . . . . ?
C14 O13 C17 C16 -7.7(3) . . . . ?
C14 C18 C19 C20 178.9(3) . . . . ?
C45 C44 C40 O39 -163.3(2) . . . . ?
C45 C44 C40 C38 78.4(3) . . . . ?
C45 C44 C40 C41 -49.1(3) . . . . ?
C45 C44 C49 C48 -0.1(4) . . . . ?
C21 C22 C23 C18 1.1(5) . . . . ?
C97 C96 C101 C100 -0.8(4) . . . . ?
C97 C96 C92 O91 6.1(3) . . . . ?
C97 C96 C92 C90 -111.9(3) . . . . ?
C97 C96 C92 C93 119.3(3) . . . . ?
C22 C21 C20 C19 0.0(5) . . . . ?
C22 C23 C18 C14 -179.4(3) . . . . ?
C22 C23 C18 C19 -1.0(4) . . . . ?
C23 C18 C19 C20 0.5(4) . . . . ?
C18 C14 C15 C16 84.7(3) . . . . ?
C18 C19 C20 C21 0.0(5) . . . . ?
C84 C85 C86 C87 -179.4(3) . . . . ?
C84 C85 C86 C81 1.7(4) . . . . ?
C100 C99 C98 C97 -0.5(5) . . . . ?
C15 C14 C18 C23 -125.5(3) . . . . ?
C15 C14 C18 C19 56.2(3) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C98 C99 C100 C101 1.2(5) . . . . ?

_olex2_exptl_crystal_mounting_method loop
_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 4.570
_oxdiff_exptl_absorpt_empirical_full_min 0.230
####################################################################### 
# 
# 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_250415_auto
_database_code_depnum_ccdc_archive 'CCDC 2481174'
loop_
_audit_author_name
_audit_author_address
'Eunsang Kwon'
;Tohoku University
Japan
;
_audit_update_record             
;
2025-08-18 deposited with the CCDC.	2025-12-30 downloaded from the CCDC.
;
_audit_creation_date             2025-04-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H17 N O3 S2'
_chemical_formula_sum            'C23 H17 N O3 S2'
_chemical_formula_weight         419.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         C21H20O3N1S2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.95830(10)
_cell_length_b                   9.87370(10)
_cell_length_c                   12.4450(2)
_cell_angle_alpha                94.2530(10)
_cell_angle_beta                 106.4280(10)
_cell_angle_gamma                112.5770(10)
_cell_volume                     953.95(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30398
_cell_measurement_temperature    99.95(10)
_cell_measurement_theta_max      31.3580
_cell_measurement_theta_min      2.5510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.131a (Rigaku Oxford Diffraction, 2024)
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    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             436
_exptl_crystal_preparation       CHCl3/pentane
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            55360
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.454
_diffrn_reflns_theta_min         2.283
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.95(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  42.08   0.38    0.41    --   12.22 -93.00 170.02  116
  2  ω      4.00  46.18   0.38    0.41    --   12.22-102.00 129.21  111
  3  ω      3.00  45.18   0.38    0.41    --   12.22-100.00 -15.12  111
  4  ω     -2.00  42.08   0.38    0.41    --   12.22 -93.00  29.80  116
  5  ω     -6.00  39.22   0.38    0.41    --   12.22 -87.00  94.56  119
  6  ω     23.00  62.14   0.38    0.41    --   12.22-131.00 -63.60  103
  7  ω     -1.00  42.32   0.38    0.41    --   12.22 -94.00-155.65  114
  8  ω     -7.00  38.22   0.38    0.41    --   12.22 -86.00-104.00  119
  9  ω     -3.00  41.08   0.38    0.41    --   12.22 -91.00   7.45  116
 10  ω    -54.00   4.14   0.38    0.41    --  -10.03 -57.00  60.00  153
 11  ω    -87.00   3.06   0.38    0.41    --  -10.03 -38.00 120.00  237
 12  ω    -54.00   4.14   0.38    0.41    --  -10.03 -57.00   0.00  153
 13  ω    -54.00   4.14   0.38    0.41    --  -10.03 -57.00-180.00  153
 14  ω    -87.00   3.06   0.38    0.41    --  -10.03 -38.00-180.00  237
 15  ω    -68.00 -16.70   0.38    0.41    --   12.22 -19.00 -60.00  135
 16  ω    -15.00  34.02   0.38    0.41    --   12.22 -77.00-150.00  129
 17  ω    -15.00  34.02   0.38    0.41    --   12.22 -77.00-180.00  129
 18  ω    -15.00  34.02   0.38    0.41    --   12.22 -77.00 -60.00  129
 19  ω    -15.00  34.02   0.38    0.41    --   12.22 -77.00 -30.00  129
 20  ω    -12.00  36.26   0.38    0.41    --   12.22 -80.00  59.15  127
 21  ω    -68.00 -16.70   0.38    0.41    --   12.22 -19.00   0.00  135
 22  ω    -68.00 -16.70   0.38    0.41    --   12.22 -19.00-120.00  135
 23  ω    -68.00 -16.70   0.38    0.41    --   12.22 -19.00-180.00  135
 24  ω    -18.00   7.08   0.38    0.41    --   12.22  93.00-137.18   66
 25  ω     -2.00  71.72   0.38    0.41    --   12.22  38.00 -90.00  194
 26  ω     -2.00  59.18   0.38    0.41    --   12.22  57.00 -30.00  161
 27  ω     -2.00  59.18   0.38    0.41    --   12.22  57.00  30.00  161
 28  ω     -2.00  59.18   0.38    0.41    --   12.22  57.00  60.00  161
 29  ω     -2.00  88.06   0.38    0.41    --   12.22  38.00-180.00  237
 30  ω     -2.00  88.06   0.38    0.41    --   12.22  38.00-150.00  237
 31  ω     -2.00  88.06   0.38    0.41    --   12.22  38.00-120.00  237
 32  ω     22.00  69.88   0.38    0.41    --  -10.03  19.00 -60.00  126
 33  ω    -37.00  12.02   0.38    0.41    --  -10.03  86.00  13.00  129
 34  ω    -33.00  20.20   0.38    0.41    --  -10.03  77.00  90.00  140
 35  ω     22.00  69.88   0.38    0.41    --  -10.03  19.00 120.00  126
 36  ω     22.00  69.88   0.38    0.41    --  -10.03  19.00 150.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0802757000
_diffrn_orient_matrix_UB_12      0.0543316000
_diffrn_orient_matrix_UB_13      0.0381294000
_diffrn_orient_matrix_UB_21      0.0410238000
_diffrn_orient_matrix_UB_22      -0.0133729000
_diffrn_orient_matrix_UB_23      -0.0380474000
_diffrn_orient_matrix_UB_31      -0.0132106000
_diffrn_orient_matrix_UB_32      0.0564903000
_diffrn_orient_matrix_UB_33      -0.0280425000
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4692
_reflns_number_total             5628
_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 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.062
_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)+(0.0587P)²+0.2245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1060
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C9(H9), C6(H6), C14(H14), C15(H15), C25(H25), C8(H8), C12(H12),
 C7(H7), C22(H22), C24(H24), C13(H13), C23(H23)
;
_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
S18 S 0.40985(4) 0.22042(3) 0.37484(3) 0.02039(9) Uani 1 1 d . . . . .
S17 S 0.56848(4) 0.12886(3) 0.35264(3) 0.02116(9) Uani 1 1 d . . . . .
O29 O 0.69824(12) 0.50801(10) 0.53802(8) 0.0238(2) Uani 1 1 d . . . . .
O1 O 0.65101(11) 0.26014(10) 0.14024(8) 0.02034(19) Uani 1 1 d . . . . .
O28 O 0.24767(12) 0.09280(10) 0.55526(9) 0.0268(2) Uani 1 1 d . . . . .
N19 N 0.47126(13) 0.27945(11) 0.51851(9) 0.0200(2) Uani 1 1 d . . . . .
C27 C 0.60551(15) 0.42044(13) 0.57958(11) 0.0198(2) Uani 1 1 d . . . . .
C10 C 0.73579(15) 0.17209(13) 0.13008(11) 0.0192(2) Uani 1 1 d . . . . .
C11 C 0.86168(15) 0.50827(13) 0.25257(10) 0.0185(2) Uani 1 1 d . . . . .
C5 C 0.85024(15) 0.15342(13) 0.22384(11) 0.0193(2) Uani 1 1 d . . . . .
C16 C 0.93533(16) 0.52650(14) 0.16721(11) 0.0217(3) Uani 1 1 d . . . . .
H16 H 0.894976 0.445458 0.104708 0.026 Uiso 1 1 calc R U . . .
C26 C 0.60324(16) 0.43373(14) 0.69812(11) 0.0199(2) Uani 1 1 d . . . . .
C2 C 0.71217(16) 0.36305(13) 0.24709(10) 0.0189(2) Uani 1 1 d . . . . .
H2 H 0.616121 0.388852 0.251325 0.023 Uiso 1 1 calc R U . . .
C21 C 0.46973(16) 0.30560(14) 0.70395(11) 0.0210(2) Uani 1 1 d . . . . .
C9 C 0.69741(17) 0.09760(15) 0.01935(11) 0.0238(3) Uani 1 1 d . . . . .
H9 H 0.620706 0.112476 -0.043922 0.029 Uiso 1 1 calc R U . . .
C6 C 0.92399(16) 0.05663(14) 0.20382(12) 0.0235(3) Uani 1 1 d . . . . .
H6 H 1.002007 0.042352 0.266637 0.028 Uiso 1 1 calc R U . . .
C4 C 0.89268(15) 0.23563(14) 0.34275(11) 0.0201(2) Uani 1 1 d . . . . .
H4A H 1.006320 0.322236 0.365664 0.024 Uiso 1 1 calc R U . . .
H4B H 0.899580 0.168045 0.397010 0.024 Uiso 1 1 calc R U . . .
C20 C 0.37685(16) 0.20736(13) 0.58844(11) 0.0202(2) Uani 1 1 d . . . . .
C3 C 0.75741(15) 0.29102(13) 0.34935(11) 0.0193(2) Uani 1 1 d . . . . .
H3 H 0.804288 0.367401 0.421809 0.023 Uiso 1 1 calc R U . . .
C14 C 1.12721(17) 0.78163(14) 0.26295(12) 0.0259(3) Uani 1 1 d . . . . .
H14 H 1.217762 0.874443 0.266540 0.031 Uiso 1 1 calc R U . . .
C15 C 1.06830(17) 0.66316(15) 0.17261(12) 0.0252(3) Uani 1 1 d . . . . .
H15 H 1.118278 0.674597 0.114043 0.030 Uiso 1 1 calc R U . . .
C25 C 0.70952(17) 0.54815(14) 0.79318(11) 0.0229(3) Uani 1 1 d . . . . .
H25 H 0.799379 0.636152 0.788601 0.027 Uiso 1 1 calc R U . . .
C8 C 0.77166(18) 0.00197(15) 0.00221(12) 0.0276(3) Uani 1 1 d . . . . .
H8 H 0.744602 -0.049877 -0.073011 0.033 Uiso 1 1 calc R U . . .
C12 C 0.92211(18) 0.62919(14) 0.34339(11) 0.0242(3) Uani 1 1 d . . . . .
H12 H 0.872479 0.618320 0.402131 0.029 Uiso 1 1 calc R U . . .
C7 C 0.88577(18) -0.01882(15) 0.09444(13) 0.0273(3) Uani 1 1 d . . . . .
H7 H 0.936993 -0.084259 0.082413 0.033 Uiso 1 1 calc R U . . .
C22 C 0.43932(18) 0.28474(15) 0.80593(12) 0.0263(3) Uani 1 1 d . . . . .
H22 H 0.348629 0.197051 0.810065 0.032 Uiso 1 1 calc R U . . .
C24 C 0.67850(18) 0.52818(16) 0.89592(12) 0.0268(3) Uani 1 1 d . . . . .
H24 H 0.747846 0.604658 0.962762 0.032 Uiso 1 1 calc R U . . .
C13 C 1.05421(19) 0.76522(14) 0.34852(12) 0.0279(3) Uani 1 1 d . . . . .
H13 H 1.094474 0.846854 0.410536 0.033 Uiso 1 1 calc R U . . .
C23 C 0.5478(2) 0.39826(16) 0.90220(12) 0.0289(3) Uani 1 1 d . . . . .
H23 H 0.532188 0.386637 0.973896 0.035 Uiso 1 1 calc R U . . .


_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
S18 S17 2.0210(5) . ?
S18 N19 1.6976(11) . ?
S17 C3 1.8434(12) . ?
O29 C27 1.2095(15) . ?
O1 C10 1.3761(16) . ?
O1 C2 1.4356(15) . ?
O28 C20 1.2018(15) . ?
N19 C27 1.4151(15) . ?
N19 C20 1.4232(16) . ?
C27 C26 1.4779(17) . ?
C10 C5 1.3954(18) . ?
C10 C9 1.3949(18) . ?
C11 C16 1.3893(17) . ?
C11 C2 1.5210(16) . ?
C11 C12 1.3977(18) . ?
C5 C6 1.3980(18) . ?
C5 C4 1.5033(17) . ?
C16 H16 0.9500 . ?
C16 C15 1.3968(17) . ?
C26 C21 1.3918(17) . ?
C26 C25 1.3860(18) . ?
C2 H2 1.0000 . ?
C2 C3 1.5341(17) . ?
C21 C20 1.4821(18) . ?
C21 C22 1.3852(18) . ?
C9 H9 0.9500 . ?
C9 C8 1.383(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.5273(18) . ?
C3 H3 1.0000 . ?
C14 H14 0.9500 . ?
C14 C15 1.381(2) . ?
C14 C13 1.388(2) . ?
C15 H15 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.3953(19) . ?
C8 H8 0.9500 . ?
C8 C7 1.392(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.3902(18) . ?
C7 H7 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.394(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.391(2) . ?
C13 H13 0.9500 . ?
C23 H23 0.9500 . ?

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
N19 S18 S17 105.38(4) . . ?
C3 S17 S18 103.37(4) . . ?
C10 O1 C2 117.74(9) . . ?
C27 N19 S18 123.47(9) . . ?
C27 N19 C20 111.24(10) . . ?
C20 N19 S18 124.39(9) . . ?
O29 C27 N19 124.46(12) . . ?
O29 C27 C26 129.65(12) . . ?
N19 C27 C26 105.89(10) . . ?
O1 C10 C5 123.04(11) . . ?
O1 C10 C9 115.96(11) . . ?
C9 C10 C5 120.98(12) . . ?
C16 C11 C2 121.86(11) . . ?
C16 C11 C12 118.88(11) . . ?
C12 C11 C2 119.21(11) . . ?
C10 C5 C6 118.11(12) . . ?
C10 C5 C4 120.66(11) . . ?
C6 C5 C4 121.23(12) . . ?
C11 C16 H16 119.8 . . ?
C11 C16 C15 120.47(12) . . ?
C15 C16 H16 119.8 . . ?
C21 C26 C27 108.51(11) . . ?
C25 C26 C27 129.73(11) . . ?
C25 C26 C21 121.76(12) . . ?
O1 C2 C11 111.40(10) . . ?
O1 C2 H2 107.3 . . ?
O1 C2 C3 111.52(10) . . ?
C11 C2 H2 107.3 . . ?
C11 C2 C3 111.87(10) . . ?
C3 C2 H2 107.3 . . ?
C26 C21 C20 108.94(11) . . ?
C22 C21 C26 121.48(12) . . ?
C22 C21 C20 129.58(12) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.62(13) . . ?
C8 C9 H9 120.2 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.41(13) . . ?
C7 C6 H6 119.3 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C5 C4 C3 111.35(10) . . ?
H4A C4 H4B 108.0 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
O28 C20 N19 124.88(12) . . ?
O28 C20 C21 129.94(12) . . ?
N19 C20 C21 105.16(10) . . ?
S17 C3 H3 109.0 . . ?
C2 C3 S17 111.79(8) . . ?
C2 C3 H3 109.0 . . ?
C4 C3 S17 107.58(8) . . ?
C4 C3 C2 110.28(10) . . ?
C4 C3 H3 109.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.04(12) . . ?
C13 C14 H14 120.0 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.10(13) . . ?
C14 C15 H15 119.9 . . ?
C26 C25 H25 121.5 . . ?
C26 C25 C24 116.96(12) . . ?
C24 C25 H25 121.5 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.43(13) . . ?
C7 C8 H8 119.8 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.58(13) . . ?
C13 C12 H12 119.7 . . ?
C6 C7 C8 119.44(13) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C21 C22 H22 121.5 . . ?
C21 C22 C23 116.96(13) . . ?
C23 C22 H22 121.5 . . ?
C25 C24 H24 119.4 . . ?
C23 C24 C25 121.17(13) . . ?
C23 C24 H24 119.4 . . ?
C14 C13 C12 119.93(12) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.64(13) . . ?
C24 C23 H23 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S18 S17 C3 C2 -63.42(9) . . . . ?
S18 S17 C3 C4 175.37(7) . . . . ?
S18 N19 C27 O29 -5.86(19) . . . . ?
S18 N19 C27 C26 173.63(9) . . . . ?
S18 N19 C20 O28 3.81(19) . . . . ?
S18 N19 C20 C21 -174.69(9) . . . . ?
S17 S18 N19 C27 85.39(10) . . . . ?
S17 S18 N19 C20 -106.38(10) . . . . ?
O29 C27 C26 C21 178.34(13) . . . . ?
O29 C27 C26 C25 -1.9(2) . . . . ?
O1 C10 C5 C6 177.55(11) . . . . ?
O1 C10 C5 C4 -2.56(17) . . . . ?
O1 C10 C9 C8 -177.33(11) . . . . ?
O1 C2 C3 S17 -61.86(12) . . . . ?
O1 C2 C3 C4 57.78(12) . . . . ?
N19 C27 C26 C21 -1.11(14) . . . . ?
N19 C27 C26 C25 178.64(13) . . . . ?
C27 N19 C20 O28 173.28(12) . . . . ?
C27 N19 C20 C21 -5.21(14) . . . . ?
C27 C26 C21 C20 -2.06(14) . . . . ?
C27 C26 C21 C22 178.19(12) . . . . ?
C27 C26 C25 C24 -178.71(12) . . . . ?
C10 O1 C2 C11 83.42(12) . . . . ?
C10 O1 C2 C3 -42.34(13) . . . . ?
C10 C5 C6 C7 0.14(18) . . . . ?
C10 C5 C4 C3 19.02(15) . . . . ?
C10 C9 C8 C7 -0.80(19) . . . . ?
C11 C16 C15 C14 -0.2(2) . . . . ?
C11 C2 C3 S17 172.64(8) . . . . ?
C11 C2 C3 C4 -67.73(13) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
C5 C10 C9 C8 1.02(18) . . . . ?
C5 C6 C7 C8 0.06(19) . . . . ?
C5 C4 C3 S17 77.11(10) . . . . ?
C5 C4 C3 C2 -45.05(13) . . . . ?
C16 C11 C2 O1 -5.95(16) . . . . ?
C16 C11 C2 C3 119.62(13) . . . . ?
C16 C11 C12 C13 -0.29(19) . . . . ?
C26 C21 C20 O28 -173.99(14) . . . . ?
C26 C21 C20 N19 4.40(14) . . . . ?
C26 C21 C22 C23 0.4(2) . . . . ?
C26 C25 C24 C23 0.7(2) . . . . ?
C2 O1 C10 C5 14.77(16) . . . . ?
C2 O1 C10 C9 -166.91(10) . . . . ?
C2 C11 C16 C15 177.61(12) . . . . ?
C2 C11 C12 C13 -177.55(12) . . . . ?
C21 C26 C25 C24 1.02(19) . . . . ?
C21 C22 C23 C24 1.4(2) . . . . ?
C9 C10 C5 C6 -0.68(17) . . . . ?
C9 C10 C5 C4 179.21(10) . . . . ?
C9 C8 C7 C6 0.27(19) . . . . ?
C6 C5 C4 C3 -161.09(11) . . . . ?
C4 C5 C6 C7 -179.75(11) . . . . ?
C20 N19 C27 O29 -175.45(12) . . . . ?
C20 N19 C27 C26 4.04(14) . . . . ?
C20 C21 C22 C23 -179.32(13) . . . . ?
C15 C14 C13 C12 0.2(2) . . . . ?
C25 C26 C21 C20 178.16(12) . . . . ?
C25 C26 C21 C22 -1.6(2) . . . . ?
C25 C24 C23 C22 -1.9(2) . . . . ?
C12 C11 C16 C15 0.43(19) . . . . ?
C12 C11 C2 O1 171.22(11) . . . . ?
C12 C11 C2 C3 -63.21(15) . . . . ?
C22 C21 C20 O28 5.7(2) . . . . ?
C22 C21 C20 N19 -175.87(13) . . . . ?
C13 C14 C15 C16 -0.1(2) . . . . ?

_olex2_exptl_crystal_mounting_method loop
_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 5.173
_oxdiff_exptl_absorpt_empirical_full_min 0.364
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_250219-3_auto
_database_code_depnum_ccdc_archive 'CCDC 2481179'
loop_
_audit_author_name
_audit_author_address
'Eunsang Kwon'
;Tohoku University
Japan
;
_audit_update_record             
;
2025-08-18 deposited with the CCDC.	2025-12-30 downloaded from the CCDC.
;
_audit_creation_date             2025-02-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H13 N O2 S3'
_chemical_formula_sum            'C22 H13 N O2 S3'
_chemical_formula_weight         419.51
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22H13O2S3N1
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                   10.96180(10)
_cell_length_b                   7.62930(10)
_cell_length_c                   11.57010(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.5130(10)
_cell_angle_gamma                90
_cell_volume                     917.544(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18695
_cell_measurement_temperature    99.95(10)
_cell_measurement_theta_max      75.7580
_cell_measurement_theta_min      4.0170
_shelx_estimated_absorpt_T_max   0.699
_shelx_estimated_absorpt_T_min   0.513
_exptl_absorpt_coefficient_mu    3.853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.131a (Rigaku Oxford Diffraction, 2024)
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    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_preparation       dichloromethane/pentane
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22715
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.004
_diffrn_reflns_theta_min         4.029
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.95(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  31.00   0.50    0.06    --  -44.77  38.00 -60.00   94
  2  ω    -42.00  29.00   0.50    0.06    --  -44.77  57.00   0.00  142
  3  ω    -42.00  29.00   0.50    0.06    --  -44.77  57.00   0.00  142
  4  ω    -16.00  31.00   0.50    0.06    --  -44.77  38.00 120.00   94
  5  ω     31.00  57.00   0.50    0.06    --   44.77  60.00 -54.48   52
  6  ω     32.00  60.00   0.50    0.06    --   44.77  57.00-123.83   56
  7  ω     32.00  59.00   0.50    0.06    --   44.77  58.00 -18.93   54
  8  ω     31.00  57.00   0.50    0.06    --   44.77  60.00 174.45   52
  9  ω     32.00  59.00   0.50    0.06    --   44.77  58.00 122.57   54
 10  ω     33.00  60.00   0.50    0.06    --   44.77  55.00 158.71   54
 11  ω     32.00  60.00   0.50    0.06    --   44.77  57.00  98.15   56
 12  ω     33.00  60.00   0.50    0.06    --   44.77  55.00  60.82   54
 13  ω     33.00  60.00   0.50    0.06    --   44.77  54.00  78.78   54
 14  ω     33.00  60.00   0.50    0.06    --   44.77  53.00 152.94   54
 15  ω     33.00  60.00   0.50    0.06    --   44.77  56.00  10.59   54
 16  ω     33.00  60.00   0.50    0.06    --   44.77  53.00 -87.00   54
 17  ω     33.00  60.00   0.50    0.06    --   44.77  55.00-143.03   54
 18  ω     33.00  60.00   0.50    0.06    --   44.77  56.00-174.69   54
 19  ω    101.00 139.00   0.50    0.24    --  109.04  15.00 -60.00   76
 20  ω    101.00 139.00   0.50    0.24    --  109.04  15.00 -30.00   76
 21  ω    101.00 139.00   0.50    0.24    --  109.04  15.00   0.00   76
 22  ω    101.00 139.00   0.50    0.24    --  109.04  15.00  30.00   76
 23  ω     99.00 178.00   0.50    0.24    --  109.04 120.00 -22.00  158
 24  ω     99.00 178.00   0.50    0.24    --  109.04 120.00 -22.00  158
 25  ω     35.00  78.00   0.50    0.24    --  109.04 -77.00 -90.00   86
 26  ω    -31.00  22.00   0.50    0.06    --   44.77 -38.00   0.00  106
 27  ω     35.00  78.00   0.50    0.24    --  109.04 -77.00  60.00   86
 28  ω     35.00  92.00   0.50    0.24    --  109.04 -95.00 120.00  114
 29  ω     38.00 100.00   0.50    0.24    --  109.04-125.00  90.00  124
 30  ω     38.00 100.00   0.50    0.24    --  109.04-125.00 -90.00  124
 31  ω     38.00  98.00   0.50    0.24    --  109.04-120.00-105.00  120
 32  ω     35.00  92.00   0.50    0.24    --  109.04 -95.00  60.00  114
 33  ω     16.00  87.00   0.50    0.06    --   44.77-120.00-105.00  142
 34  ω      2.00  76.00   0.50    0.06    --   44.77 -99.00 -90.00  148
 35  ω    -86.00  -9.00   0.50    0.06    --  -44.77 120.00 -22.00  154
 36  ω   -100.00 -32.00   0.50    0.24    -- -103.00 125.00 -60.00  136
 37  ω    -72.00 -29.00   0.50    0.24    -- -103.00  77.00 -60.00   86
 38  ω   -100.00 -32.00   0.50    0.24    -- -103.00 125.00 -60.00  136
 39  ω    -98.00 -32.00   0.50    0.24    -- -103.00 120.00 -22.00  132
 40  ω   -100.00 -32.00   0.50    0.24    -- -103.00 125.00 120.00  136
 41  ω   -100.00 -32.00   0.50    0.24    -- -103.00 125.00 120.00  136
 42  ω    -72.00 -29.00   0.50    0.24    -- -103.00  77.00 120.00   86
 43  ω   -118.00 -34.00   0.50    0.06    --  -44.77 -51.00 114.40  168
 44  ω   -119.00 -35.00   0.50    0.06    --  -44.77 -46.00 163.98  168
 45  ω   -121.00 -36.00   0.50    0.06    --  -44.77 -38.00  30.00  170
 46  ω   -121.00 -36.00   0.50    0.06    --  -44.77 -38.00 -30.00  170
 47  ω   -124.00 -36.00   0.50    0.06    --  -44.77 -19.00-120.00  176
 48  ω   -118.00 -34.00   0.50    0.06    --  -44.77 -51.00-141.07  168
 49  ω   -133.00 -94.00   0.50    0.24    -- -103.00 -15.00 -90.00   78
 50  ω   -174.00 -89.00   0.50    0.24    -- -103.00 -61.00-150.00  170
 51  ω   -174.00 -89.00   0.50    0.24    -- -103.00 -60.00-170.67  170
 52  ω   -174.00 -89.00   0.50    0.24    -- -103.00 -60.00  -9.21  170
 53  ω   -174.00 -89.00   0.50    0.24    -- -103.00 -60.00  12.81  170
 54  ω   -174.00 -90.00   0.50    0.24    -- -103.00 -58.00-117.98  168
 55  ω   -174.00 -89.00   0.50    0.24    -- -103.00 -61.00  60.00  170
 56  ω   -174.00 -89.00   0.50    0.24    -- -103.00 -61.00  90.00  170
 57  ω   -174.00 -89.00   0.50    0.24    -- -103.00 -60.00 112.62  170
 58  ω   -174.00 -90.00   0.50    0.24    -- -103.00 -58.00 160.42  168
 59  ω   -133.00 -94.00   0.50    0.24    -- -103.00 -15.00 120.00   78
 60  ω   -174.00 -93.00   0.50    0.24    -- -103.00 -47.00  23.88  162
 61  ω   -174.00 -91.00   0.50    0.24    -- -103.00 -56.00 -85.32  166
 62  ω   -133.00 -94.00   0.50    0.24    -- -103.00 -15.00-150.00   78
 63  ω   -133.00 -94.00   0.50    0.24    -- -103.00 -15.00-120.00   78
 64  ω   -133.00 -94.00   0.50    0.24    -- -103.00 -15.00-180.00   78
 65  ω   -174.00 -93.00   0.50    0.24    -- -103.00 -44.00 -65.82  162
 66  ω   -133.00 -94.00   0.50    0.24    -- -103.00 -15.00 150.00   78
 67  ω   -133.00 -94.00   0.50    0.24    -- -103.00 -15.00  90.00   78
 68  ω   -133.00 -94.00   0.50    0.24    -- -103.00 -15.00  60.00   78
 69  ω   -133.00 -94.00   0.50    0.24    -- -103.00 -15.00  30.00   78
 70  ω   -174.00 -93.00   0.50    0.24    -- -103.00-120.00-105.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0113410000
_diffrn_orient_matrix_UB_12      0.1762354000
_diffrn_orient_matrix_UB_13      0.0608351000
_diffrn_orient_matrix_UB_21      -0.0394114000
_diffrn_orient_matrix_UB_22      0.0904755000
_diffrn_orient_matrix_UB_23      -0.1254422000
_diffrn_orient_matrix_UB_31      -0.1423564000
_diffrn_orient_matrix_UB_32      -0.0393819000
_diffrn_orient_matrix_UB_33      -0.0162666000
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                3577
_reflns_number_total             3612
_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 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 1584 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(12)
_refine_ls_extinction_coef       0.0010(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3612
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.064
_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)+(0.0436P)²+0.2742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0669
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C16(H16), C25(H25), C23(H23), C24(H24), C26(H26), C4(H4), C19(H19),
 C22(H22), C17(H17), C5(H5), C18(H18), C6(H6)
;
_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
S11 S 0.35462(5) 0.16339(7) 0.27245(5) 0.01656(14) Uani 1 1 d . . . . .
S12 S 0.55604(6) 0.63710(7) 0.25058(5) 0.01848(15) Uani 1 1 d . . . . .
S10 S 0.18319(5) 0.18208(7) 0.13460(5) 0.01736(15) Uani 1 1 d . . . . .
O27 O 0.11154(19) 0.5635(2) 0.04663(16) 0.0223(4) Uani 1 1 d . . . . .
O28 O 0.06567(18) 0.1932(2) 0.34361(15) 0.0213(4) Uani 1 1 d . . . . .
N1 N 0.1021(2) 0.3419(3) 0.18199(18) 0.0161(4) Uani 1 1 d . . . . .
C8 C 0.0022(2) 0.4986(3) 0.2976(2) 0.0152(5) Uani 1 1 d . . . . .
C15 C 0.5363(2) 0.3138(3) 0.1745(2) 0.0155(5) Uani 1 1 d . . . . .
C7 C -0.0543(2) 0.5551(3) 0.3823(2) 0.0178(5) Uani 1 1 d . . . . .
H7 H -0.060807 0.480522 0.445829 0.021 Uiso 1 1 calc R U . . .
C9 C 0.0574(2) 0.3249(3) 0.2843(2) 0.0163(5) Uani 1 1 d . . . . .
C2 C 0.0813(2) 0.5136(3) 0.1325(2) 0.0161(5) Uani 1 1 d . . . . .
C14 C 0.4493(2) 0.3348(3) 0.2450(2) 0.0152(5) Uani 1 1 d . . . . .
C16 C 0.5637(2) 0.1632(4) 0.1180(2) 0.0190(5) Uani 1 1 d . . . . .
H16 H 0.520182 0.056155 0.120059 0.023 Uiso 1 1 calc R U . . .
C25 C 0.2615(2) 0.8020(3) 0.4303(2) 0.0200(5) Uani 1 1 d . . . . .
H25 H 0.218753 0.911884 0.413030 0.024 Uiso 1 1 calc R U . . .
C21 C 0.3829(2) 0.5695(3) 0.3744(2) 0.0154(5) Uani 1 1 d . . . . .
C23 C 0.3284(3) 0.5502(3) 0.5605(2) 0.0201(5) Uani 1 1 d . . . . .
H23 H 0.330870 0.488210 0.632437 0.024 Uiso 1 1 calc R U . . .
C24 C 0.2663(2) 0.7119(3) 0.5356(2) 0.0204(5) Uani 1 1 d . . . . .
H24 H 0.227355 0.760283 0.590949 0.024 Uiso 1 1 calc R U . . .
C26 C 0.3195(2) 0.7306(3) 0.3499(2) 0.0177(5) Uani 1 1 d . . . . .
H26 H 0.315978 0.792429 0.277618 0.021 Uiso 1 1 calc R U . . .
C4 C -0.0312(2) 0.7797(3) 0.1944(2) 0.0184(5) Uani 1 1 d . . . . .
H4 H -0.022313 0.854704 0.131976 0.022 Uiso 1 1 calc R U . . .
C20 C 0.6011(2) 0.4710(3) 0.1699(2) 0.0172(5) Uani 1 1 d . . . . .
C13 C 0.4508(2) 0.4995(3) 0.2927(2) 0.0158(5) Uani 1 1 d . . . . .
C19 C 0.6917(2) 0.4821(3) 0.1077(2) 0.0195(5) Uani 1 1 d . . . . .
H19 H 0.733498 0.589575 0.102843 0.023 Uiso 1 1 calc R U . . .
C22 C 0.3865(2) 0.4793(3) 0.4808(2) 0.0178(5) Uani 1 1 d . . . . .
H22 H 0.428958 0.369270 0.498494 0.021 Uiso 1 1 calc R U . . .
C17 C 0.6556(2) 0.1730(4) 0.0590(2) 0.0221(5) Uani 1 1 d . . . . .
H17 H 0.676251 0.071195 0.021721 0.027 Uiso 1 1 calc R U . . .
C3 C 0.0143(2) 0.6092(3) 0.2064(2) 0.0156(5) Uani 1 1 d . . . . .
C5 C -0.0906(3) 0.8364(3) 0.2780(2) 0.0197(5) Uani 1 1 d . . . . .
H5 H -0.124341 0.951988 0.271857 0.024 Uiso 1 1 calc R U . . .
C18 C 0.7182(3) 0.3313(4) 0.0537(2) 0.0215(5) Uani 1 1 d . . . . .
H18 H 0.780296 0.335282 0.012115 0.026 Uiso 1 1 calc R U . . .
C6 C -0.1013(3) 0.7264(3) 0.3703(2) 0.0191(5) Uani 1 1 d . . . . .
H6 H -0.141556 0.768960 0.426446 0.023 Uiso 1 1 calc R U . . .


_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
S11 S10 2.0475(8) . ?
S11 C14 1.760(2) . ?
S12 C20 1.736(3) . ?
S12 C13 1.740(2) . ?
S10 N1 1.699(2) . ?
O27 C2 1.205(3) . ?
O28 C9 1.204(3) . ?
N1 C9 1.424(3) . ?
N1 C2 1.418(3) . ?
C8 C7 1.384(3) . ?
C8 C9 1.485(3) . ?
C8 C3 1.390(3) . ?
C15 C14 1.448(3) . ?
C15 C16 1.401(3) . ?
C15 C20 1.404(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.396(3) . ?
C2 C3 1.483(3) . ?
C14 C13 1.370(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.385(4) . ?
C25 C26 1.394(3) . ?
C21 C26 1.396(3) . ?
C21 C13 1.476(3) . ?
C21 C22 1.400(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(3) . ?
C23 C22 1.386(4) . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.384(3) . ?
C4 C5 1.397(4) . ?
C20 C19 1.402(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.383(4) . ?
C22 H22 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.400(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(4) . ?
C18 H18 0.9500 . ?
C6 H6 0.9500 . ?

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
C14 S11 S10 104.81(8) . . ?
C20 S12 C13 92.14(12) . . ?
N1 S10 S11 104.09(7) . . ?
C9 N1 S10 123.82(17) . . ?
C2 N1 S10 124.47(17) . . ?
C2 N1 C9 111.5(2) . . ?
C7 C8 C9 129.8(2) . . ?
C7 C8 C3 121.4(2) . . ?
C3 C8 C9 108.8(2) . . ?
C16 C15 C14 129.2(2) . . ?
C16 C15 C20 119.8(2) . . ?
C20 C15 C14 111.0(2) . . ?
C8 C7 H7 121.4 . . ?
C8 C7 C6 117.1(2) . . ?
C6 C7 H7 121.4 . . ?
O28 C9 N1 124.5(2) . . ?
O28 C9 C8 130.2(2) . . ?
N1 C9 C8 105.3(2) . . ?
O27 C2 N1 125.0(2) . . ?
O27 C2 C3 129.5(2) . . ?
N1 C2 C3 105.51(19) . . ?
C15 C14 S11 123.41(18) . . ?
C13 C14 S11 122.81(18) . . ?
C13 C14 C15 113.7(2) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.9(2) . . ?
C17 C16 H16 120.6 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.7(2) . . ?
C26 C25 H25 120.2 . . ?
C26 C21 C13 120.5(2) . . ?
C26 C21 C22 119.0(2) . . ?
C22 C21 C13 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(2) . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C26 C21 120.8(2) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 117.0(2) . . ?
C5 C4 H4 121.5 . . ?
C15 C20 S12 111.71(18) . . ?
C19 C20 S12 126.9(2) . . ?
C19 C20 C15 121.3(2) . . ?
C14 C13 S12 111.42(18) . . ?
C14 C13 C21 130.1(2) . . ?
C21 C13 S12 118.39(17) . . ?
C20 C19 H19 121.1 . . ?
C18 C19 C20 117.8(2) . . ?
C18 C19 H19 121.1 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C8 C3 C2 108.8(2) . . ?
C4 C3 C8 121.9(2) . . ?
C4 C3 C2 129.2(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5 119.4 . . ?
C19 C18 C17 121.4(2) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.5(2) . . ?
C5 C6 H6 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S11 S10 N1 C9 -66.88(19) . . . . ?
S11 S10 N1 C2 106.81(18) . . . . ?
S11 C14 C13 S12 178.99(13) . . . . ?
S11 C14 C13 C21 1.6(4) . . . . ?
S12 C20 C19 C18 176.9(2) . . . . ?
S10 S11 C14 C15 -92.39(19) . . . . ?
S10 S11 C14 C13 90.2(2) . . . . ?
S10 N1 C9 O28 -4.4(3) . . . . ?
S10 N1 C9 C8 175.61(16) . . . . ?
S10 N1 C2 O27 4.7(4) . . . . ?
S10 N1 C2 C3 -176.54(16) . . . . ?
O27 C2 C3 C8 -178.9(3) . . . . ?
O27 C2 C3 C4 0.6(4) . . . . ?
N1 C2 C3 C8 2.3(3) . . . . ?
N1 C2 C3 C4 -178.1(2) . . . . ?
C8 C7 C6 C5 -0.7(4) . . . . ?
C15 C14 C13 S12 1.3(3) . . . . ?
C15 C14 C13 C21 -176.1(2) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C15 C20 C19 C18 -1.8(4) . . . . ?
C7 C8 C9 O28 0.1(4) . . . . ?
C7 C8 C9 N1 -179.9(2) . . . . ?
C7 C8 C3 C2 178.5(2) . . . . ?
C7 C8 C3 C4 -1.1(4) . . . . ?
C9 N1 C2 O27 179.0(2) . . . . ?
C9 N1 C2 C3 -2.2(3) . . . . ?
C9 C8 C7 C6 -178.3(2) . . . . ?
C9 C8 C3 C2 -1.7(3) . . . . ?
C9 C8 C3 C4 178.7(2) . . . . ?
C2 N1 C9 O28 -178.8(2) . . . . ?
C2 N1 C9 C8 1.2(3) . . . . ?
C14 C15 C16 C17 -177.3(2) . . . . ?
C14 C15 C20 S12 0.3(2) . . . . ?
C14 C15 C20 C19 179.2(2) . . . . ?
C16 C15 C14 S11 -0.9(3) . . . . ?
C16 C15 C14 C13 176.7(2) . . . . ?
C16 C15 C20 S12 -177.74(17) . . . . ?
C16 C15 C20 C19 1.2(4) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C24 C25 C26 C21 -0.1(4) . . . . ?
C24 C23 C22 C21 -0.3(4) . . . . ?
C26 C25 C24 C23 -0.4(4) . . . . ?
C26 C21 C13 S12 48.8(3) . . . . ?
C26 C21 C13 C14 -133.9(3) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C20 S12 C13 C14 -0.97(19) . . . . ?
C20 S12 C13 C21 176.78(19) . . . . ?
C20 C15 C14 S11 -178.70(17) . . . . ?
C20 C15 C14 C13 -1.1(3) . . . . ?
C20 C15 C16 C17 0.4(3) . . . . ?
C20 C19 C18 C17 0.9(4) . . . . ?
C13 S12 C20 C15 0.36(19) . . . . ?
C13 S12 C20 C19 -178.5(2) . . . . ?
C13 C21 C26 C25 -176.3(2) . . . . ?
C13 C21 C22 C23 176.5(2) . . . . ?
C22 C21 C26 C25 0.5(3) . . . . ?
C22 C21 C13 S12 -127.9(2) . . . . ?
C22 C21 C13 C14 49.4(4) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C3 C8 C7 C6 1.5(4) . . . . ?
C3 C8 C9 O28 -179.7(3) . . . . ?
C3 C8 C9 N1 0.3(3) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C5 C4 C3 C8 -0.2(4) . . . . ?
C5 C4 C3 C2 -179.7(2) . . . . ?


_olex2_exptl_crystal_mounting_method loop
_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 1.713
_oxdiff_exptl_absorpt_empirical_full_min 0.512
_exptl_crystal_recrystallization_method 'Vapour deposition'
