# Supplementary Information (SI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2454650'
loop_
_audit_author_name
_audit_author_address
'MOHANA REDDY MUTRA'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2025-05-28 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H27 N O2 S'
_chemical_formula_sum            'C24 H27 N O2 S'
_chemical_formula_weight         393.52

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.2241(14)
_cell_length_b                   15.1783(19)
_cell_length_c                   23.332(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4329.1(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3636
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      21.81

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.168
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38218
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.1051
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.310
_diffrn_reflns_theta_max         25.054
_diffrn_reflns_theta_full        25.054
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3820
_reflns_number_gt                2393
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1285P)²+1.2363P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3820
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.2211
_refine_ls_wR_factor_gt          0.1730
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4132(3) 0.3760(2) 0.24269(15) 0.0523(8) Uani 1 1 d . . . . .
C2 C 0.4990(4) 0.3503(3) 0.20812(18) 0.0811(13) Uani 1 1 d . . . . .
H2 H 0.5622 0.3269 0.2242 0.097 Uiso 1 1 calc R U . . .
C3 C 0.4903(4) 0.3595(3) 0.14940(18) 0.0876(14) Uani 1 1 d . . . . .
H3 H 0.5488 0.3426 0.1264 0.105 Uiso 1 1 calc R U . . .
C4 C 0.3983(4) 0.3927(3) 0.12433(18) 0.0753(11) Uani 1 1 d . . . . .
C5 C 0.3899(4) 0.4021(4) 0.0598(2) 0.1151(19) Uani 1 1 d . . . . .
H5A H 0.4563 0.3815 0.0424 0.173 Uiso 1 1 calc R U . . .
H5B H 0.3294 0.3679 0.0460 0.173 Uiso 1 1 calc R U . . .
H5C H 0.3788 0.4629 0.0501 0.173 Uiso 1 1 calc R U . . .
C6 C 0.3137(3) 0.4177(3) 0.1587(2) 0.0831(13) Uani 1 1 d . . . . .
H6 H 0.2504 0.4401 0.1420 0.100 Uiso 1 1 calc R U . . .
C7 C 0.3198(3) 0.4106(3) 0.21838(19) 0.0741(11) Uani 1 1 d . . . . .
H7 H 0.2618 0.4289 0.2413 0.089 Uiso 1 1 calc R U . . .
C8 C 0.3760(3) 0.2007(2) 0.33893(13) 0.0475(8) Uani 1 1 d . . . . .
C9 C 0.2569(3) 0.2288(2) 0.32962(18) 0.0704(11) Uani 1 1 d . . . . .
H9A H 0.2370 0.2723 0.3582 0.084 Uiso 1 1 calc R U . . .
H9B H 0.2499 0.2561 0.2922 0.084 Uiso 1 1 calc R U . . .
C10 C 0.1784(3) 0.1506(3) 0.3336(2) 0.0792(13) Uani 1 1 d . . . . .
H10A H 0.1039 0.1708 0.3276 0.095 Uiso 1 1 calc R U . . .
H10B H 0.1956 0.1083 0.3037 0.095 Uiso 1 1 calc R U . . .
C11 C 0.1870(4) 0.1068(3) 0.3910(2) 0.0946(16) Uani 1 1 d . . . . .
H11A H 0.1379 0.0566 0.3925 0.114 Uiso 1 1 calc R U . . .
H11B H 0.1654 0.1479 0.4208 0.114 Uiso 1 1 calc R U . . .
C12 C 0.3028(4) 0.0766(3) 0.40134(19) 0.0850(13) Uani 1 1 d . . . . .
H12A H 0.3217 0.0317 0.3735 0.102 Uiso 1 1 calc R U . . .
H12B H 0.3080 0.0506 0.4392 0.102 Uiso 1 1 calc R U . . .
C13 C 0.3838(3) 0.1526(3) 0.39670(16) 0.0700(11) Uani 1 1 d . . . . .
H13A H 0.4575 0.1301 0.4015 0.084 Uiso 1 1 calc R U . . .
H13B H 0.3700 0.1943 0.4274 0.084 Uiso 1 1 calc R U . . .
C14 C 0.4074(3) 0.1400(2) 0.29200(16) 0.0577(9) Uani 1 1 d . . . . .
C15 C 0.4288(3) 0.0893(3) 0.2565(2) 0.0855(13) Uani 1 1 d . . . . .
H15 H 0.4459 0.0486 0.2280 0.103 Uiso 1 1 calc R U . . .
C16 C 0.5723(2) 0.2503(2) 0.34854(14) 0.0552(9) Uani 1 1 d . . . . .
H16A H 0.6178 0.2873 0.3244 0.066 Uiso 1 1 calc R U . . .
H16B H 0.5813 0.1899 0.3358 0.066 Uiso 1 1 calc R U . . .
C17 C 0.6128(3) 0.2574(2) 0.41000(15) 0.0582(9) Uani 1 1 d . . . . .
C18 C 0.5712(3) 0.3154(3) 0.44601(18) 0.0898(15) Uani 1 1 d . . . . .
H18A H 0.5983 0.3193 0.4832 0.108 Uiso 1 1 calc R U . . .
H18B H 0.5147 0.3523 0.4343 0.108 Uiso 1 1 calc R U . . .
C19 C 0.7026(3) 0.1972(2) 0.42649(16) 0.0590(9) Uani 1 1 d . . . . .
C20 C 0.7120(3) 0.1677(3) 0.48296(19) 0.0785(12) Uani 1 1 d . . . . .
H20 H 0.6609 0.1853 0.5101 0.094 Uiso 1 1 calc R U . . .
C21 C 0.7967(5) 0.1123(3) 0.4989(3) 0.0992(16) Uani 1 1 d . . . . .
H21 H 0.8029 0.0940 0.5368 0.119 Uiso 1 1 calc R U . . .
C22 C 0.8715(5) 0.0843(3) 0.4592(3) 0.1060(18) Uani 1 1 d . . . . .
H22 H 0.9273 0.0460 0.4699 0.127 Uiso 1 1 calc R U . . .
C23 C 0.8636(4) 0.1128(3) 0.4039(3) 0.0945(15) Uani 1 1 d . . . . .
H23 H 0.9153 0.0949 0.3770 0.113 Uiso 1 1 calc R U . . .
C24 C 0.7795(3) 0.1681(3) 0.38738(19) 0.0724(11) Uani 1 1 d . . . . .
H24 H 0.7746 0.1861 0.3494 0.087 Uiso 1 1 calc R U . . .
N1 N 0.4567(2) 0.27614(17) 0.34052(12) 0.0505(7) Uani 1 1 d . . . . .
O1 O 0.5278(2) 0.42534(16) 0.32915(12) 0.0723(8) Uani 1 1 d . . . . .
O2 O 0.3298(2) 0.40512(16) 0.34265(11) 0.0675(7) Uani 1 1 d . . . . .
S1 S 0.43011(7) 0.37575(5) 0.31788(4) 0.0546(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.379(5) . ?
C1 C7 1.379(5) . ?
C1 S1 1.767(4) . ?
C2 C3 1.381(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.365(6) . ?
C3 H3 0.9300 . ?
C4 C6 1.362(6) . ?
C4 C5 1.516(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.399(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C14 1.482(5) . ?
C8 N1 1.511(4) . ?
C8 C13 1.536(5) . ?
C8 C9 1.533(5) . ?
C9 C10 1.530(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.500(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.507(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.525(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.161(5) . ?
C15 H15 0.9300 . ?
C16 N1 1.479(4) . ?
C16 C17 1.521(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.318(5) . ?
C17 C19 1.479(5) . ?
C18 H18A 0.9300 . ?
C18 H18B 0.9300 . ?
C19 C24 1.383(5) . ?
C19 C20 1.397(5) . ?
C20 C21 1.384(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.368(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.365(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
N1 S1 1.634(3) . ?
O1 S1 1.436(2) . ?
O2 S1 1.426(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C7 119.8(4) . . ?
C2 C1 S1 119.4(3) . . ?
C7 C1 S1 120.4(3) . . ?
C1 C2 C3 119.6(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C6 C4 C3 118.5(4) . . ?
C6 C4 C5 120.5(4) . . ?
C3 C4 C5 121.1(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 C7 121.6(4) . . ?
C4 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C1 C7 C6 118.9(4) . . ?
C1 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C14 C8 N1 108.7(3) . . ?
C14 C8 C13 109.7(3) . . ?
N1 C8 C13 107.3(2) . . ?
C14 C8 C9 108.3(3) . . ?
N1 C8 C9 114.4(3) . . ?
C13 C8 C9 108.4(3) . . ?
C10 C9 C8 111.8(3) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 110.7(4) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 110.0(3) . . ?
C10 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C11 C12 C13 111.7(4) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C8 112.4(3) . . ?
C12 C13 H13A 109.1 . . ?
C8 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C8 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C8 176.6(4) . . ?
C14 C15 H15 180.0 . . ?
N1 C16 C17 114.3(3) . . ?
N1 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
N1 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C19 122.2(3) . . ?
C18 C17 C16 121.6(3) . . ?
C19 C17 C16 116.3(3) . . ?
C17 C18 H18A 120.0 . . ?
C17 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
C24 C19 C20 117.6(4) . . ?
C24 C19 C17 122.0(3) . . ?
C20 C19 C17 120.4(4) . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.6(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.5(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 121.1(4) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C16 N1 C8 115.2(3) . . ?
C16 N1 S1 118.5(2) . . ?
C8 N1 S1 124.3(2) . . ?
O2 S1 O1 118.46(17) . . ?
O2 S1 N1 109.22(15) . . ?
O1 S1 N1 105.10(14) . . ?
O2 S1 C1 107.52(16) . . ?
O1 S1 C1 106.15(16) . . ?
N1 S1 C1 110.25(15) . . ?

_refine_diff_density_max         0.651
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2528349'
loop_
_audit_author_name
_audit_author_address
'Mohan Reddy'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2026-02-04 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H33 N O5 S2'
_chemical_formula_sum            'C31 H33 N O5 S2'
_chemical_formula_weight         563.70

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.9254(8)
_cell_length_b                   20.1083(8)
_cell_length_c                   17.3647(7)
_cell_angle_alpha                90
_cell_angle_beta                 115.7640(10)
_cell_angle_gamma                90
_cell_volume                     5636.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      24.95

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.230
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61998
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.408
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_full        25.018
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4950
_reflns_number_gt                4389
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0808P)²+14.0167P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4950
_refine_ls_number_parameters     342
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1559
_refine_ls_wR_factor_gt          0.1495
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7406(2) 0.55283(15) 0.69743(19) 0.0443(7) Uani 1 1 d . U . . .
C2 C 0.6732(2) 0.51108(19) 0.6604(2) 0.0573(8) Uani 1 1 d . U . . .
H2 H 0.6812 0.4656 0.6511 0.069 Uiso 1 1 calc R U . . .
C3 C 0.5939(3) 0.5354(2) 0.6368(4) 0.0860(9) Uani 1 1 d . U . . .
H3 H 0.5477 0.5065 0.6107 0.103 Uiso 1 1 calc R U . . .
C4 C 0.5815(3) 0.6001(2) 0.6507(3) 0.0876(12) Uani 1 1 d . U . . .
C5 C 0.4927(3) 0.6269(3) 0.6197(3) 0.0895(10) Uani 1 1 d . . . . .
H5A H 0.4931 0.6659 0.6537 0.134 Uiso 1 1 calc R U . . .
H5B H 0.4574 0.5923 0.6264 0.134 Uiso 1 1 calc R U . . .
H5C H 0.4710 0.6395 0.5593 0.134 Uiso 1 1 calc R U . . .
C6 C 0.6487(3) 0.6406(2) 0.6904(3) 0.0860(9) Uani 1 1 d . U . . .
H6 H 0.6405 0.6854 0.7024 0.103 Uiso 1 1 calc R U . . .
C7 C 0.7288(3) 0.61771(18) 0.7136(3) 0.0746(12) Uani 1 1 d . U . . .
H7 H 0.7748 0.6467 0.7404 0.090 Uiso 1 1 calc R U . . .
C8 C 0.84664(16) 0.45370(13) 0.58571(16) 0.0325(5) Uani 1 1 d . . . . .
C9 C 0.91409(18) 0.40260(15) 0.63550(19) 0.0449(7) Uani 1 1 d . . . . .
H9A H 0.9677 0.4186 0.6390 0.054 Uiso 1 1 calc R U . . .
H9B H 0.9194 0.3995 0.6946 0.054 Uiso 1 1 calc R U . . .
C10 C 0.8971(2) 0.33360(16) 0.5958(2) 0.0566(9) Uani 1 1 d . . . . .
H10 H 0.9464 0.3099 0.5965 0.068 Uiso 1 1 calc R U . . .
C11 C 0.8182(2) 0.31514(16) 0.5269(3) 0.0598(9) Uani 1 1 d . . . . .
H11 H 0.8200 0.2810 0.4858 0.072 Uiso 1 1 calc R U . . .
C12 C 0.7486(2) 0.36404(16) 0.4920(2) 0.0530(8) Uani 1 1 d . . . . .
H12A H 0.6959 0.3410 0.4798 0.064 Uiso 1 1 calc R U . . .
H12B H 0.7449 0.3824 0.4376 0.064 Uiso 1 1 calc R U . . .
C13 C 0.76054(16) 0.42106(13) 0.55452(18) 0.0374(6) Uani 1 1 d . . . . .
H13A H 0.7536 0.4039 0.6044 0.045 Uiso 1 1 calc R U . . .
H13B H 0.7173 0.4551 0.5262 0.045 Uiso 1 1 calc R U . . .
C14 C 0.85902(15) 0.48403(13) 0.51111(15) 0.0305(5) Uani 1 1 d . . . . .
C15 C 0.88849(18) 0.45158(15) 0.46398(18) 0.0420(6) Uani 1 1 d . . . . .
H15A H 0.9037 0.4061 0.4755 0.050 Uiso 1 1 calc R U . . .
H15B H 0.8944 0.4737 0.4187 0.050 Uiso 1 1 calc R U . . .
C16 C 0.83809(14) 0.55845(12) 0.50497(14) 0.0282(5) Uani 1 1 d . . . . .
C17 C 0.74355(15) 0.56863(12) 0.45892(15) 0.0294(5) Uani 1 1 d . . . . .
C18 C 0.69878(17) 0.53914(15) 0.37957(18) 0.0435(7) Uani 1 1 d . . . . .
H18 H 0.7266 0.5123 0.3552 0.052 Uiso 1 1 calc R U . . .
C19 C 0.61434(19) 0.54852(18) 0.3359(2) 0.0569(9) Uani 1 1 d . . . . .
H19 H 0.5845 0.5280 0.2818 0.068 Uiso 1 1 calc R U . . .
C20 C 0.57268(18) 0.58748(17) 0.3701(2) 0.0530(8) Uani 1 1 d . . . . .
H20 H 0.5146 0.5941 0.3396 0.064 Uiso 1 1 calc R U . . .
C21 C 0.61604(17) 0.61654(15) 0.44872(19) 0.0429(7) Uani 1 1 d . . . . .
H21 H 0.5878 0.6430 0.4730 0.052 Uiso 1 1 calc R U . . .
C22 C 0.70095(16) 0.60742(13) 0.49271(17) 0.0347(6) Uani 1 1 d . . . . .
H22 H 0.7304 0.6280 0.5468 0.042 Uiso 1 1 calc R U . . .
C23 C 0.87542(15) 0.57469(13) 0.60114(15) 0.0302(5) Uani 1 1 d . . . . .
H23A H 0.9362 0.5807 0.6251 0.036 Uiso 1 1 calc R U . . .
H23B H 0.8503 0.6154 0.6119 0.036 Uiso 1 1 calc R U . . .
C24 C 0.88179(15) 0.59494(13) 0.45829(15) 0.0309(5) Uani 1 1 d . . . . .
H24A H 0.8624 0.5751 0.4006 0.037 Uiso 1 1 calc R U . . .
H24B H 0.9418 0.5856 0.4893 0.037 Uiso 1 1 calc R U . . .
C25 C 0.77634(15) 0.69845(12) 0.35321(15) 0.0302(5) Uani 1 1 d . . . . .
C26 C 0.77410(18) 0.68857(14) 0.27310(17) 0.0387(6) Uani 1 1 d . . . . .
H26 H 0.8204 0.6703 0.2676 0.046 Uiso 1 1 calc R U . . .
C27 C 0.70331(19) 0.70576(15) 0.20169(18) 0.0459(7) Uani 1 1 d . . . . .
H27 H 0.7012 0.6990 0.1466 0.055 Uiso 1 1 calc R U . . .
C28 C 0.63468(18) 0.73289(15) 0.2084(2) 0.0446(6) Uani 1 1 d . U . . .
C29 C 0.5596(3) 0.7544(3) 0.1297(3) 0.0895(10) Uani 1 1 d . U . . .
H29A H 0.5094 0.7407 0.1346 0.134 Uiso 1 1 calc R U . . .
H29B H 0.5606 0.7336 0.0792 0.134 Uiso 1 1 calc R U . . .
H29C H 0.5599 0.8029 0.1242 0.134 Uiso 1 1 calc R U . . .
C30 C 0.63882(17) 0.74188(14) 0.28887(19) 0.0419(6) Uani 1 1 d . U . . .
H30 H 0.5925 0.7602 0.2944 0.050 Uiso 1 1 calc R U . . .
C31 C 0.70897(16) 0.72486(13) 0.36179(17) 0.0354(6) Uani 1 1 d . . . . .
H31 H 0.7109 0.7312 0.4168 0.043 Uiso 1 1 calc R U . . .
N1 N 0.85394(14) 0.51540(11) 0.63751(13) 0.0341(5) Uani 1 1 d . . . . .
O1 O 0.84577(14) 0.45691(11) 0.75826(13) 0.0494(5) Uani 1 1 d . . . . .
O2 O 0.89806(14) 0.57250(12) 0.77510(12) 0.0532(6) Uani 1 1 d . . . . .
O3 O 0.83969(17) 0.29258(12) 0.61221(19) 0.0696(7) Uani 1 1 d . . . . .
O4 O 0.86158(11) 0.70995(10) 0.51846(11) 0.0378(4) Uani 1 1 d . . . . .
O5 O 0.93618(11) 0.70508(10) 0.42738(12) 0.0433(5) Uani 1 1 d . . . . .
S1 S 0.84188(4) 0.52233(4) 0.72406(4) 0.0380(2) Uani 1 1 d . . . . .
S2 S 0.86915(4) 0.68274(3) 0.44560(4) 0.03040(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C7 1.370(5) . ?
C1 C2 1.379(5) . ?
C1 S1 1.777(3) . ?
C2 C3 1.387(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.360(7) . ?
C3 H3 0.9500 . ?
C4 C6 1.367(7) . ?
C4 C5 1.539(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.390(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 N1 1.504(3) . ?
C8 C14 1.533(3) . ?
C8 C9 1.535(4) . ?
C8 C13 1.543(4) . ?
C9 C10 1.520(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O3 1.440(4) . ?
C10 C11 1.449(5) . ?
C10 H10 1.0000 . ?
C11 O3 1.433(5) . ?
C11 C12 1.494(5) . ?
C11 H11 1.0000 . ?
C12 C13 1.528(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.323(4) . ?
C14 C16 1.535(3) . ?
C15 H15A 0.9500 . ?
C15 H15B 0.9500 . ?
C16 C24 1.537(3) . ?
C16 C23 1.540(3) . ?
C16 C17 1.541(3) . ?
C17 C22 1.387(4) . ?
C17 C18 1.390(4) . ?
C18 C19 1.380(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 N1 1.476(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 S2 1.781(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C31 1.385(4) . ?
C25 C26 1.388(4) . ?
C25 S2 1.767(2) . ?
C26 C27 1.378(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(4) . ?
C27 H27 0.9500 . ?
C28 C30 1.378(4) . ?
C28 C29 1.506(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.385(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
N1 S1 1.615(2) . ?
O1 S1 1.432(2) . ?
O2 S1 1.429(2) . ?
O4 S2 1.4379(18) . ?
O5 S2 1.4408(19) . ?

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
C7 C1 C2 119.6(3) . . ?
C7 C1 S1 120.4(3) . . ?
C2 C1 S1 120.0(3) . . ?
C1 C2 C3 120.1(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C6 119.0(4) . . ?
C3 C4 C5 119.8(5) . . ?
C6 C4 C5 121.2(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 C7 121.4(4) . . ?
C4 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C1 C7 C6 119.2(4) . . ?
C1 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
N1 C8 C14 99.80(19) . . ?
N1 C8 C9 111.9(2) . . ?
C14 C8 C9 112.0(2) . . ?
N1 C8 C13 112.0(2) . . ?
C14 C8 C13 111.3(2) . . ?
C9 C8 C13 109.6(2) . . ?
C10 C9 C8 113.7(3) . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
O3 C10 C11 59.5(2) . . ?
O3 C10 C9 117.0(3) . . ?
C11 C10 C9 122.7(3) . . ?
O3 C10 H10 115.3 . . ?
C11 C10 H10 115.3 . . ?
C9 C10 H10 115.3 . . ?
O3 C11 C10 60.0(2) . . ?
O3 C11 C12 115.4(3) . . ?
C10 C11 C12 120.6(3) . . ?
O3 C11 H11 116.3 . . ?
C10 C11 H11 116.3 . . ?
C12 C11 H11 116.3 . . ?
C11 C12 C13 111.8(3) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C8 112.2(2) . . ?
C12 C13 H13A 109.2 . . ?
C8 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C8 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C8 124.7(2) . . ?
C15 C14 C16 126.1(2) . . ?
C8 C14 C16 109.02(19) . . ?
C14 C15 H15A 120.0 . . ?
C14 C15 H15B 120.0 . . ?
H15A C15 H15B 120.0 . . ?
C14 C16 C24 109.69(19) . . ?
C14 C16 C23 98.83(19) . . ?
C24 C16 C23 112.9(2) . . ?
C14 C16 C17 110.2(2) . . ?
C24 C16 C17 111.13(19) . . ?
C23 C16 C17 113.33(19) . . ?
C22 C17 C18 118.2(2) . . ?
C22 C17 C16 122.6(2) . . ?
C18 C17 C16 119.2(2) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
N1 C23 C16 102.79(19) . . ?
N1 C23 H23A 111.2 . . ?
C16 C23 H23A 111.2 . . ?
N1 C23 H23B 111.2 . . ?
C16 C23 H23B 111.2 . . ?
H23A C23 H23B 109.1 . . ?
C16 C24 S2 118.16(17) . . ?
C16 C24 H24A 107.8 . . ?
S2 C24 H24A 107.8 . . ?
C16 C24 H24B 107.8 . . ?
S2 C24 H24B 107.8 . . ?
H24A C24 H24B 107.1 . . ?
C31 C25 C26 121.0(2) . . ?
C31 C25 S2 119.45(19) . . ?
C26 C25 S2 119.3(2) . . ?
C27 C26 C25 118.7(3) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C26 C27 C28 121.5(3) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C30 C28 C27 118.4(3) . . ?
C30 C28 C29 121.0(3) . . ?
C27 C28 C29 120.6(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 C31 121.5(3) . . ?
C28 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C25 118.9(2) . . ?
C30 C31 H31 120.5 . . ?
C25 C31 H31 120.5 . . ?
C23 N1 C8 112.41(19) . . ?
C23 N1 S1 119.59(17) . . ?
C8 N1 S1 127.99(17) . . ?
C11 O3 C10 60.6(2) . . ?
O2 S1 O1 119.81(14) . . ?
O2 S1 N1 107.15(12) . . ?
O1 S1 N1 107.73(12) . . ?
O2 S1 C1 106.42(15) . . ?
O1 S1 C1 106.55(13) . . ?
N1 S1 C1 108.83(12) . . ?
O4 S2 O5 118.77(12) . . ?
O4 S2 C25 108.62(11) . . ?
O5 S2 C25 106.90(11) . . ?
O4 S2 C24 108.89(11) . . ?
O5 S2 C24 105.23(12) . . ?
C25 S2 C24 107.97(12) . . ?

_refine_diff_density_max         1.032
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_k11001-jjw-h
_database_code_depnum_ccdc_archive 'CCDC 2454670'
loop_
_audit_author_name
_audit_author_address
'Mohan Reddy'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2025-05-28 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2021-01-28
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H36 Cl N O4 S2 Se'
_chemical_formula_sum            'C36 H36 Cl N O4 S2 Se'
_chemical_formula_weight         725.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2587(3)
_cell_length_b                   14.3099(3)
_cell_length_c                   22.3142(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.898(2)
_cell_angle_gamma                90
_cell_volume                     3226.99(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15836
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.8910
_cell_measurement_theta_min      2.3290
_shelx_estimated_absorpt_T_max   0.676
_shelx_estimated_absorpt_T_min   0.637
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37025
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.021
_diffrn_reflns_theta_min         2.068
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 100.00   0.50    6.82    --   10.60   0.00 -60.00  358
  2  ω    -20.00 100.00   0.50    6.82    --   10.60  57.00 120.00  240
  3  ω    -79.00  38.00   0.50    6.82    --   10.60 -82.00   0.00  234
  4  ω    -15.00 100.00   0.50    6.82    --   10.60  77.00 120.00  230
  5  ω    -20.00 100.00   0.50    6.82    --   10.60  57.00 -60.00  240
  6  ω      4.00  30.00   0.50    6.82    --   10.60  77.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0106835000
_diffrn_orient_matrix_UB_12      -0.0137351000
_diffrn_orient_matrix_UB_13      -0.0293037000
_diffrn_orient_matrix_UB_21      -0.0321843000
_diffrn_orient_matrix_UB_22      -0.0431254000
_diffrn_orient_matrix_UB_23      0.0032457000
_diffrn_orient_matrix_UB_31      -0.0614831000
_diffrn_orient_matrix_UB_32      0.0201664000
_diffrn_orient_matrix_UB_33      -0.0130981000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed 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                5621
_reflns_number_total             6740
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.025
_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)+(0.0363P)²+3.7544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0909
_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 Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C15(H15A,H15B), C4(H4A,H4B), C30(H30A,H30B),
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C26(H26), C22(H22), C33(H33), C20(H20), C18(H18), C35(H35),
 C19(H19), C21(H21), C6(H6), C7(H7), C25(H25), C27(H27), C9(H9), C10(H10),
 C32(H32), C36(H36), C28(H28)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Se1 Se 0.54246(3) 0.92290(2) 0.60817(2) 0.02723(9) Uani 1 1 d . . . . .
Cl1 Cl -0.11221(8) 0.13941(6) 0.61248(4) 0.0454(2) Uani 1 1 d . . . . .
S1 S 0.64713(6) 0.52437(4) 0.62055(3) 0.02015(14) Uani 1 1 d . . . . .
S2 S 0.24288(7) 0.43487(5) 0.76718(3) 0.02907(16) Uani 1 1 d . . . . .
O1 O 0.67775(17) 0.56522(12) 0.56606(7) 0.0244(4) Uani 1 1 d . . . . .
O3 O 0.37672(18) 0.40028(15) 0.77623(8) 0.0370(5) Uani 1 1 d . . . . .
O4 O 0.1890(2) 0.46520(16) 0.81946(8) 0.0410(5) Uani 1 1 d . . . . .
O2 O 0.65978(18) 0.42561(12) 0.63014(8) 0.0273(4) Uani 1 1 d . . . . .
N1 N 0.49399(19) 0.54966(14) 0.62513(9) 0.0181(4) Uani 1 1 d . . . . .
C29 C 0.0817(3) 0.46942(19) 0.59513(11) 0.0261(6) Uani 1 1 d . . . . .
H29 H 0.036443 0.516443 0.613516 0.031 Uiso 1 1 calc R U . . .
C26 C 0.2117(3) 0.33549(18) 0.53907(11) 0.0288(6) Uani 1 1 d . . . . .
H26 H 0.256823 0.289812 0.519461 0.035 Uiso 1 1 calc R U . . .
C22 C 0.8158(3) 0.88313(19) 0.60680(13) 0.0329(6) Uani 1 1 d . . . . .
H22 H 0.818640 0.869099 0.648619 0.039 Uiso 1 1 calc R U . . .
C33 C 0.1199(3) 0.2111(2) 0.66690(13) 0.0339(7) Uani 1 1 d . . . . .
H33 H 0.159116 0.161573 0.647917 0.041 Uiso 1 1 calc R U . . .
C20 C 0.9275(3) 0.9004(2) 0.52170(17) 0.0461(8) Uani 1 1 d . . . . .
H20 H 1.006240 0.898109 0.504751 0.055 Uiso 1 1 calc R U . . .
C14 C 0.4073(3) 0.79597(17) 0.51363(11) 0.0245(5) Uani 1 1 d . . . . .
H14A H 0.491311 0.785918 0.498384 0.029 Uiso 1 1 calc R U . . .
H14B H 0.363792 0.852143 0.493379 0.029 Uiso 1 1 calc R U . . .
C24 C 0.2185(2) 0.46122(17) 0.61172(10) 0.0197(5) Uani 1 1 d . . . . .
C16 C 0.3803(2) 0.62334(17) 0.52965(10) 0.0200(5) Uani 1 1 d . . . . .
H16A H 0.461296 0.608194 0.513021 0.024 Uiso 1 1 calc R U . . .
H16B H 0.318068 0.570384 0.520300 0.024 Uiso 1 1 calc R U . . .
C18 C 0.6930(3) 0.92825(19) 0.50965(13) 0.0331(6) Uani 1 1 d . . . . .
H18 H 0.611961 0.945498 0.484747 0.040 Uiso 1 1 calc R U . . .
C31 C 0.1400(3) 0.34778(19) 0.72873(11) 0.0255(6) Uani 1 1 d . . . . .
C1 C 0.4168(2) 0.63444(16) 0.59936(10) 0.0176(5) Uani 1 1 d . . . . .
C35 C -0.0759(3) 0.2884(2) 0.68860(13) 0.0323(6) Uani 1 1 d . . . . .
H35 H -0.169556 0.291493 0.684452 0.039 Uiso 1 1 calc R U . . .
C2 C 0.2950(2) 0.62569(17) 0.63071(10) 0.0199(5) Uani 1 1 d . . . . .
C15 C 0.3173(3) 0.71107(17) 0.49847(11) 0.0235(5) Uani 1 1 d . . . . .
H15A H 0.231600 0.722845 0.511793 0.028 Uiso 1 1 calc R U . . .
H15B H 0.299885 0.701350 0.453884 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2921(2) 0.52849(17) 0.65936(10) 0.0185(5) Uani 1 1 d . . . . .
C17 C 0.6969(3) 0.90650(17) 0.57091(12) 0.0266(6) Uani 1 1 d . . . . .
C4 C 0.4401(2) 0.50942(18) 0.67619(10) 0.0204(5) Uani 1 1 d . . . . .
H4A H 0.477966 0.540338 0.714975 0.025 Uiso 1 1 calc R U . . .
H4B H 0.458107 0.441509 0.679875 0.025 Uiso 1 1 calc R U . . .
C19 C 0.8090(4) 0.9244(2) 0.48552(15) 0.0429(8) Uani 1 1 d . . . . .
H19 H 0.806792 0.938355 0.443738 0.052 Uiso 1 1 calc R U . . .
C5 C 0.7493(2) 0.57746(17) 0.68306(11) 0.0204(5) Uani 1 1 d . . . . .
C21 C 0.9315(3) 0.8800(2) 0.58226(15) 0.0417(7) Uani 1 1 d . . . . .
H21 H 1.012957 0.863744 0.607197 0.050 Uiso 1 1 calc R U . . .
C6 C 0.8259(2) 0.65487(18) 0.67500(11) 0.0234(5) Uani 1 1 d . . . . .
H6 H 0.827302 0.678483 0.635322 0.028 Uiso 1 1 calc R U . . .
C23 C 0.2051(3) 0.6906(2) 0.63367(13) 0.0299(6) Uani 1 1 d . . . . .
H23A H 0.210(3) 0.752(2) 0.6152(12) 0.029(7) Uiso 1 1 d . . . . .
H23B H 0.136(3) 0.682(2) 0.6545(13) 0.033(8) Uiso 1 1 d . . . . .
C7 C 0.9004(2) 0.69750(19) 0.72539(12) 0.0269(6) Uani 1 1 d . . . . .
H7 H 0.953931 0.749906 0.719810 0.032 Uiso 1 1 calc R U . . .
C25 C 0.2830(3) 0.39396(17) 0.58255(11) 0.0221(5) Uani 1 1 d . . . . .
H25 H 0.376415 0.387942 0.592423 0.026 Uiso 1 1 calc R U . . .
C8 C 0.8982(2) 0.66484(18) 0.78397(11) 0.0251(6) Uani 1 1 d . . . . .
C27 C 0.0761(3) 0.34329(19) 0.52421(12) 0.0318(6) Uani 1 1 d . . . . .
H27 H 0.027859 0.302757 0.494726 0.038 Uiso 1 1 calc R U . . .
C9 C 0.8217(3) 0.58691(18) 0.79063(11) 0.0257(6) Uani 1 1 d . . . . .
H9 H 0.819321 0.563727 0.830323 0.031 Uiso 1 1 calc R U . . .
C30 C 0.2284(3) 0.53369(18) 0.71714(11) 0.0234(5) Uani 1 1 d . . . . .
H30A H 0.132940 0.546681 0.704119 0.028 Uiso 1 1 calc R U . . .
H30B H 0.266912 0.588272 0.741139 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7487(3) 0.54203(18) 0.74109(12) 0.0250(5) Uani 1 1 d . . . . .
H10 H 0.698870 0.487712 0.746583 0.030 Uiso 1 1 calc R U . . .
C32 C 0.1977(3) 0.2759(2) 0.70134(12) 0.0308(6) Uani 1 1 d . . . . .
H32 H 0.291312 0.271338 0.706394 0.037 Uiso 1 1 calc R U . . .
C11 C 0.9759(3) 0.7110(2) 0.83928(13) 0.0360(7) Uani 1 1 d . . . . .
H11A H 0.921011 0.715374 0.871054 0.054 Uiso 1 1 calc R U . . .
H11B H 1.002186 0.773832 0.828617 0.054 Uiso 1 1 calc R U . . .
H11C H 1.055041 0.673865 0.854256 0.054 Uiso 1 1 calc R U . . .
C34 C -0.0159(3) 0.21859(19) 0.66006(12) 0.0300(6) Uani 1 1 d . . . . .
C12 C 0.4966(2) 0.72499(16) 0.61574(10) 0.0184(5) Uani 1 1 d . . . . .
H12A H 0.504827 0.736057 0.660023 0.022 Uiso 1 1 calc R U . . .
H12B H 0.586950 0.716112 0.606657 0.022 Uiso 1 1 calc R U . . .
C36 C 0.0033(3) 0.3537(2) 0.72329(12) 0.0297(6) Uani 1 1 d . . . . .
H36 H -0.035547 0.402276 0.743283 0.036 Uiso 1 1 calc R U . . .
C13 C 0.4359(3) 0.81113(17) 0.58204(11) 0.0213(5) Uani 1 1 d . . . . .
H13 H 0.353(3) 0.8281(18) 0.5950(11) 0.019(6) Uiso 1 1 d . . . . .
C28 C 0.0105(3) 0.41042(19) 0.55239(12) 0.0313(6) Uani 1 1 d . . . . .
H28 H -0.082992 0.415961 0.542446 0.038 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
Se1 C17 1.926(3) . ?
Se1 C13 1.968(2) . ?
Cl1 C34 1.740(3) . ?
S1 O1 1.4317(17) . ?
S1 O2 1.4318(18) . ?
S1 N1 1.632(2) . ?
S1 C5 1.766(3) . ?
S2 O3 1.441(2) . ?
S2 O4 1.4411(19) . ?
S2 C31 1.758(3) . ?
S2 C30 1.792(3) . ?
N1 C1 1.508(3) . ?
N1 C4 1.467(3) . ?
C29 H29 0.9500 . ?
C29 C24 1.393(4) . ?
C29 C28 1.385(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.390(4) . ?
C26 C27 1.378(4) . ?
C22 H22 0.9500 . ?
C22 C17 1.381(4) . ?
C22 C21 1.390(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.369(4) . ?
C33 C34 1.379(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.382(5) . ?
C20 C21 1.376(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.528(3) . ?
C14 C13 1.520(3) . ?
C24 C3 1.533(3) . ?
C24 C25 1.391(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C1 1.544(3) . ?
C16 C15 1.524(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.396(4) . ?
C18 C19 1.388(4) . ?
C31 C32 1.381(4) . ?
C31 C36 1.389(4) . ?
C1 C2 1.538(3) . ?
C1 C12 1.543(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.385(4) . ?
C35 C36 1.384(4) . ?
C2 C3 1.533(3) . ?
C2 C23 1.319(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C3 C4 1.525(3) . ?
C3 C30 1.544(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C19 H19 0.9500 . ?
C5 C6 1.388(3) . ?
C5 C10 1.392(3) . ?
C21 H21 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.388(4) . ?
C23 H23A 0.97(3) . ?
C23 H23B 0.92(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(4) . ?
C25 H25 0.9500 . ?
C8 C9 1.387(4) . ?
C8 C11 1.502(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C10 H10 0.9500 . ?
C32 H32 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.520(3) . ?
C36 H36 0.9500 . ?
C13 H13 0.98(3) . ?
C28 H28 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
C17 Se1 C13 103.25(11) . . ?
O1 S1 O2 120.16(10) . . ?
O1 S1 N1 108.46(10) . . ?
O1 S1 C5 107.93(11) . . ?
O2 S1 N1 105.84(10) . . ?
O2 S1 C5 106.28(11) . . ?
N1 S1 C5 107.58(10) . . ?
O3 S2 O4 118.61(12) . . ?
O3 S2 C31 107.63(13) . . ?
O3 S2 C30 109.48(12) . . ?
O4 S2 C31 109.07(12) . . ?
O4 S2 C30 105.33(12) . . ?
C31 S2 C30 106.07(12) . . ?
C1 N1 S1 127.06(15) . . ?
C4 N1 S1 117.19(16) . . ?
C4 N1 C1 111.63(17) . . ?
C24 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C24 121.3(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C25 120.5(2) . . ?
C17 C22 H22 119.7 . . ?
C17 C22 C21 120.5(3) . . ?
C21 C22 H22 119.7 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.3(3) . . ?
C34 C33 H33 120.3 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.1(3) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C13 C14 C15 109.9(2) . . ?
C29 C24 C3 119.0(2) . . ?
C25 C24 C29 118.2(2) . . ?
C25 C24 C3 122.8(2) . . ?
H16A C16 H16B 107.8 . . ?
C1 C16 H16A 109.1 . . ?
C1 C16 H16B 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C15 C16 C1 112.66(19) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C19 C18 C17 119.3(3) . . ?
C32 C31 S2 118.5(2) . . ?
C32 C31 C36 120.6(3) . . ?
C36 C31 S2 120.8(2) . . ?
N1 C1 C16 108.76(18) . . ?
N1 C1 C2 100.11(17) . . ?
N1 C1 C12 111.27(19) . . ?
C2 C1 C16 112.02(19) . . ?
C2 C1 C12 113.60(19) . . ?
C12 C1 C16 110.59(18) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C36 C35 C34 118.6(3) . . ?
C3 C2 C1 109.83(19) . . ?
C23 C2 C1 126.5(2) . . ?
C23 C2 C3 123.6(2) . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 C14 111.2(2) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C24 C3 C2 108.86(19) . . ?
C24 C3 C30 112.39(19) . . ?
C2 C3 C30 110.24(19) . . ?
C4 C3 C24 114.14(19) . . ?
C4 C3 C2 100.07(18) . . ?
C4 C3 C30 110.44(19) . . ?
C22 C17 Se1 119.3(2) . . ?
C22 C17 C18 119.7(3) . . ?
C18 C17 Se1 120.6(2) . . ?
N1 C4 C3 103.35(18) . . ?
N1 C4 H4A 111.1 . . ?
N1 C4 H4B 111.1 . . ?
C3 C4 H4A 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C6 C5 S1 120.89(19) . . ?
C6 C5 C10 120.3(2) . . ?
C10 C5 S1 118.8(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(2) . . ?
C7 C6 H6 120.3 . . ?
C2 C23 H23A 121.5(16) . . ?
C2 C23 H23B 122.6(18) . . ?
H23A C23 H23B 116(2) . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(2) . . ?
C8 C7 H7 119.4 . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C7 C8 C11 122.1(2) . . ?
C9 C8 C7 118.1(2) . . ?
C9 C8 C11 119.7(2) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(2) . . ?
C10 C9 H9 119.1 . . ?
S2 C30 H30A 107.6 . . ?
S2 C30 H30B 107.6 . . ?
C3 C30 S2 118.72(18) . . ?
C3 C30 H30A 107.6 . . ?
C3 C30 H30B 107.6 . . ?
H30A C30 H30B 107.1 . . ?
C5 C10 H10 120.4 . . ?
C9 C10 C5 119.1(2) . . ?
C9 C10 H10 120.4 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C33 C34 Cl1 118.3(2) . . ?
C33 C34 C35 121.7(3) . . ?
C35 C34 Cl1 120.0(2) . . ?
C1 C12 H12A 108.7 . . ?
C1 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C1 114.08(19) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C31 C36 H36 120.2 . . ?
C35 C36 C31 119.7(3) . . ?
C35 C36 H36 120.2 . . ?
Se1 C13 H13 100.3(15) . . ?
C14 C13 Se1 114.52(17) . . ?
C14 C13 C12 111.9(2) . . ?
C14 C13 H13 107.7(14) . . ?
C12 C13 Se1 110.66(16) . . ?
C12 C13 H13 111.1(15) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.7(3) . . ?
C27 C28 H28 120.1 . . ?

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
S1 N1 C1 C16 73.8(2) . . . . ?
S1 N1 C1 C2 -168.64(16) . . . . ?
S1 N1 C1 C12 -48.3(2) . . . . ?
S1 N1 C4 C3 -168.17(15) . . . . ?
S1 C5 C6 C7 177.07(19) . . . . ?
S1 C5 C10 C9 -175.79(19) . . . . ?
S2 C31 C32 C33 -174.7(2) . . . . ?
S2 C31 C36 C35 174.7(2) . . . . ?
O1 S1 N1 C1 -28.4(2) . . . . ?
O1 S1 N1 C4 176.46(16) . . . . ?
O1 S1 C5 C6 9.2(2) . . . . ?
O1 S1 C5 C10 -172.79(19) . . . . ?
O3 S2 C31 C32 -15.1(2) . . . . ?
O3 S2 C31 C36 168.25(19) . . . . ?
O3 S2 C30 C3 44.5(2) . . . . ?
O4 S2 C31 C32 -145.0(2) . . . . ?
O4 S2 C31 C36 38.3(2) . . . . ?
O4 S2 C30 C3 173.12(19) . . . . ?
O2 S1 N1 C1 -158.62(18) . . . . ?
O2 S1 N1 C4 46.26(19) . . . . ?
O2 S1 C5 C6 139.3(2) . . . . ?
O2 S1 C5 C10 -42.6(2) . . . . ?
N1 S1 C5 C6 -107.7(2) . . . . ?
N1 S1 C5 C10 70.4(2) . . . . ?
N1 C1 C2 C3 -13.2(2) . . . . ?
N1 C1 C2 C23 166.5(3) . . . . ?
N1 C1 C12 C13 169.54(18) . . . . ?
C29 C24 C3 C2 -72.2(3) . . . . ?
C29 C24 C3 C4 176.9(2) . . . . ?
C29 C24 C3 C30 50.2(3) . . . . ?
C29 C24 C25 C26 -1.4(4) . . . . ?
C26 C27 C28 C29 0.2(4) . . . . ?
C24 C29 C28 C27 -1.7(4) . . . . ?
C24 C3 C4 N1 78.3(2) . . . . ?
C24 C3 C30 S2 70.7(2) . . . . ?
C16 C1 C2 C3 102.0(2) . . . . ?
C16 C1 C2 C23 -78.3(3) . . . . ?
C16 C1 C12 C13 48.5(3) . . . . ?
C31 S2 C30 C3 -71.3(2) . . . . ?
C1 N1 C4 C3 33.0(2) . . . . ?
C1 C16 C15 C14 56.4(3) . . . . ?
C1 C2 C3 C24 -87.9(2) . . . . ?
C1 C2 C3 C4 32.1(2) . . . . ?
C1 C2 C3 C30 148.38(19) . . . . ?
C1 C12 C13 Se1 178.24(15) . . . . ?
C1 C12 C13 C14 -52.7(3) . . . . ?
C2 C1 C12 C13 -78.4(2) . . . . ?
C2 C3 C4 N1 -37.8(2) . . . . ?
C2 C3 C30 S2 -167.69(17) . . . . ?
C15 C14 C13 Se1 -176.55(17) . . . . ?
C15 C14 C13 C12 56.5(3) . . . . ?
C15 C16 C1 N1 -172.68(19) . . . . ?
C15 C16 C1 C2 77.6(3) . . . . ?
C15 C16 C1 C12 -50.2(3) . . . . ?
C3 C24 C25 C26 -179.1(2) . . . . ?
C17 C22 C21 C20 0.1(4) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C4 N1 C1 C16 -129.9(2) . . . . ?
C4 N1 C1 C2 -12.4(2) . . . . ?
C4 N1 C1 C12 108.0(2) . . . . ?
C4 C3 C30 S2 -58.0(3) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C19 C18 C17 Se1 173.8(2) . . . . ?
C19 C18 C17 C22 1.1(4) . . . . ?
C5 S1 N1 C1 88.1(2) . . . . ?
C5 S1 N1 C4 -67.04(19) . . . . ?
C5 C6 C7 C8 -1.0(4) . . . . ?
C21 C22 C17 Se1 -173.6(2) . . . . ?
C21 C22 C17 C18 -0.8(4) . . . . ?
C21 C20 C19 C18 0.1(5) . . . . ?
C6 C5 C10 C9 2.3(4) . . . . ?
C6 C7 C8 C9 1.5(4) . . . . ?
C6 C7 C8 C11 -178.7(2) . . . . ?
C23 C2 C3 C24 92.4(3) . . . . ?
C23 C2 C3 C4 -147.6(3) . . . . ?
C23 C2 C3 C30 -31.3(3) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
C25 C24 C3 C2 105.5(3) . . . . ?
C25 C24 C3 C4 -5.3(3) . . . . ?
C25 C24 C3 C30 -132.1(2) . . . . ?
C8 C9 C10 C5 -1.7(4) . . . . ?
C27 C26 C25 C24 0.0(4) . . . . ?
C30 S2 C31 C32 102.0(2) . . . . ?
C30 S2 C31 C36 -74.6(2) . . . . ?
C30 C3 C4 N1 -153.94(19) . . . . ?
C10 C5 C6 C7 -0.9(4) . . . . ?
C32 C33 C34 Cl1 176.3(2) . . . . ?
C32 C33 C34 C35 -1.9(4) . . . . ?
C32 C31 C36 C35 -1.9(4) . . . . ?
C11 C8 C9 C10 -179.9(2) . . . . ?
C34 C33 C32 C31 -0.1(4) . . . . ?
C34 C35 C36 C31 0.0(4) . . . . ?
C12 C1 C2 C3 -131.8(2) . . . . ?
C12 C1 C2 C23 47.9(3) . . . . ?
C36 C31 C32 C33 2.0(4) . . . . ?
C36 C35 C34 Cl1 -176.2(2) . . . . ?
C36 C35 C34 C33 2.0(4) . . . . ?
C13 C14 C15 C16 -58.5(3) . . . . ?
C28 C29 C24 C3 -179.9(2) . . . . ?
C28 C29 C24 C25 2.2(4) . . . . ?

_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 1.389
_oxdiff_exptl_absorpt_empirical_full_min 0.761
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2454665'
loop_
_audit_author_name
_audit_author_address
'Mohan Reddy'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2025-05-28 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H34 I N O4 S2'
_chemical_formula_sum            'C31 H34 I N O4 S2'
_chemical_formula_weight         675.61

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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8033(5)
_cell_length_b                   10.9603(5)
_cell_length_c                   16.1910(9)
_cell_angle_alpha                71.565(2)
_cell_angle_beta                 84.701(2)
_cell_angle_gamma                85.036(2)
_cell_volume                     1473.00(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6745
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      22.97

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.266
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27123
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.962
_diffrn_reflns_theta_max         25.042
_diffrn_reflns_theta_full        25.042
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5199
_reflns_number_gt                4153
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0665P)²+0.4633P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5199
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1149
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2936(4) 0.1741(3) 0.5067(2) 0.0398(8) Uani 1 1 d . . . . .
H1 H 0.4043 0.1819 0.5028 0.048 Uiso 1 1 calc R U . . .
C2 C 0.2378(4) 0.2291(3) 0.4144(2) 0.0360(7) Uani 1 1 d . . . . .
H2A H 0.1355 0.2020 0.4152 0.043 Uiso 1 1 calc R U . . .
H2B H 0.3036 0.1926 0.3756 0.043 Uiso 1 1 calc R U . . .
C3 C 0.2349(3) 0.3773(3) 0.3772(2) 0.0316(7) Uani 1 1 d . . . . .
C4 C 0.1605(4) 0.4392(3) 0.4453(2) 0.0383(8) Uani 1 1 d . . . . .
H4A H 0.1694 0.5316 0.4232 0.046 Uiso 1 1 calc R U . . .
H4B H 0.0526 0.4232 0.4549 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2358(4) 0.3853(4) 0.5321(2) 0.0466(9) Uani 1 1 d . . . . .
H5A H 0.3431 0.4033 0.5231 0.056 Uiso 1 1 calc R U . . .
H5B H 0.1876 0.4271 0.5732 0.056 Uiso 1 1 calc R U . . .
C6 C 0.2207(5) 0.2414(4) 0.5691(2) 0.0483(9) Uani 1 1 d . . . . .
H6A H 0.2691 0.2087 0.6239 0.058 Uiso 1 1 calc R U . . .
H6B H 0.1133 0.2238 0.5805 0.058 Uiso 1 1 calc R U . . .
C7 C -0.0302(4) 0.3481(3) 0.2006(2) 0.0368(8) Uani 1 1 d . . . . .
C8 C 0.0342(4) 0.2245(4) 0.2117(3) 0.0504(10) Uani 1 1 d . . . . .
H8 H 0.0772 0.1778 0.2636 0.060 Uiso 1 1 calc R U . . .
C9 C 0.0337(4) 0.1716(4) 0.1451(3) 0.0535(10) Uani 1 1 d . . . . .
H9 H 0.0763 0.0884 0.1528 0.064 Uiso 1 1 calc R U . . .
C10 C -0.0288(4) 0.2395(4) 0.0670(3) 0.0490(9) Uani 1 1 d . . . . .
C11 C -0.0228(6) 0.1817(5) -0.0052(4) 0.0751(14) Uani 1 1 d . . . . .
H11A H 0.0067 0.2449 -0.0594 0.113 Uiso 1 1 calc R U . . .
H11B H -0.1218 0.1538 -0.0086 0.113 Uiso 1 1 calc R U . . .
H11C H 0.0504 0.1092 0.0059 0.113 Uiso 1 1 calc R U . . .
C12 C -0.0950(4) 0.3617(4) 0.0583(3) 0.0500(9) Uani 1 1 d . . . . .
H12 H -0.1405 0.4077 0.0071 0.060 Uiso 1 1 calc R U . . .
C13 C -0.0950(4) 0.4167(3) 0.1239(2) 0.0420(8) Uani 1 1 d . . . . .
H13 H -0.1384 0.4996 0.1165 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2478(3) 0.4908(3) 0.2177(2) 0.0348(7) Uani 1 1 d . . . . .
H14A H 0.1892 0.5599 0.1778 0.042 Uiso 1 1 calc R U . . .
H14B H 0.2938 0.4322 0.1871 0.042 Uiso 1 1 calc R U . . .
C15 C 0.3701(3) 0.5442(3) 0.2567(2) 0.0325(7) Uani 1 1 d . . . . .
C16 C 0.5191(3) 0.5630(3) 0.1979(2) 0.0354(7) Uani 1 1 d . . . . .
H16A H 0.5480 0.4829 0.1853 0.042 Uiso 1 1 calc R U . . .
H16B H 0.5984 0.5769 0.2312 0.042 Uiso 1 1 calc R U . . .
C17 C 0.5355(4) 0.8344(3) 0.1211(2) 0.0420(8) Uani 1 1 d . . . . .
C18 C 0.4201(4) 0.9302(4) 0.1028(3) 0.0473(9) Uani 1 1 d . . . . .
H18 H 0.3331 0.9187 0.0783 0.057 Uiso 1 1 calc R U . . .
C19 C 0.4342(5) 1.0431(4) 0.1210(3) 0.0560(11) Uani 1 1 d . . . . .
H19 H 0.3565 1.1079 0.1080 0.067 Uiso 1 1 calc R U . . .
C20 C 0.5620(5) 1.0617(4) 0.1583(3) 0.0541(10) Uani 1 1 d . . . . .
C21 C 0.5734(7) 1.1848(5) 0.1805(4) 0.0825(16) Uani 1 1 d . . . . .
H21A H 0.6636 1.1782 0.2111 0.124 Uiso 1 1 calc R U . . .
H21B H 0.4849 1.1980 0.2168 0.124 Uiso 1 1 calc R U . . .
H21C H 0.5788 1.2563 0.1278 0.124 Uiso 1 1 calc R U . . .
C22 C 0.6771(5) 0.9648(4) 0.1757(3) 0.0601(11) Uani 1 1 d . . . . .
H22 H 0.7636 0.9759 0.2008 0.072 Uiso 1 1 calc R U . . .
C23 C 0.6665(4) 0.8523(4) 0.1566(3) 0.0555(11) Uani 1 1 d . . . . .
H23 H 0.7460 0.7889 0.1674 0.067 Uiso 1 1 calc R U . . .
C24 C 0.3144(3) 0.6662(3) 0.2807(2) 0.0329(7) Uani 1 1 d . . . . .
C25 C 0.1744(4) 0.7321(3) 0.2590(2) 0.0419(8) Uani 1 1 d . . . . .
H25 H 0.1116 0.7042 0.2263 0.050 Uiso 1 1 calc R U . . .
C26 C 0.1267(4) 0.8382(4) 0.2853(3) 0.0506(10) Uani 1 1 d . . . . .
H26 H 0.0323 0.8807 0.2705 0.061 Uiso 1 1 calc R U . . .
C27 C 0.2176(5) 0.8810(4) 0.3329(3) 0.0623(12) Uani 1 1 d . . . . .
H27 H 0.1846 0.9517 0.3513 0.075 Uiso 1 1 calc R U . . .
C28 C 0.3581(5) 0.8193(4) 0.3533(3) 0.0637(12) Uani 1 1 d . . . . .
H28 H 0.4213 0.8495 0.3846 0.076 Uiso 1 1 calc R U . . .
C29 C 0.4058(4) 0.7122(4) 0.3275(3) 0.0497(9) Uani 1 1 d . . . . .
H29 H 0.5009 0.6708 0.3421 0.060 Uiso 1 1 calc R U . . .
C30 C 0.3921(3) 0.4304(3) 0.3406(2) 0.0322(7) Uani 1 1 d . . . . .
C31 C 0.5231(4) 0.3858(4) 0.3735(3) 0.0486(9) Uani 1 1 d . . . . .
H31A H 0.6126 0.4233 0.3458 0.058 Uiso 1 1 calc R U . . .
H31B H 0.5269 0.3166 0.4246 0.058 Uiso 1 1 calc R U . . .
I1 I 0.24936(3) -0.03017(3) 0.55782(2) 0.06422(14) Uani 1 1 d . . . . .
N1 N 0.1515(3) 0.4228(3) 0.29476(18) 0.0388(7) Uani 1 1 d . . . . .
O1 O -0.0914(3) 0.3316(3) 0.36561(17) 0.0516(7) Uani 1 1 d . . . . .
O2 O -0.1006(3) 0.5443(2) 0.25422(18) 0.0470(6) Uani 1 1 d . . . . .
O3 O 0.3763(3) 0.6970(3) 0.05935(18) 0.0531(7) Uani 1 1 d . . . . .
O4 O 0.6588(3) 0.6668(3) 0.04815(18) 0.0564(7) Uani 1 1 d . . . . .
S1 S -0.02917(9) 0.41705(9) 0.28539(6) 0.0382(2) Uani 1 1 d . . . . .
S2 S 0.51992(10) 0.69008(9) 0.09662(6) 0.0423(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.500(5) . ?
C1 C2 1.534(5) . ?
C1 I1 2.183(3) . ?
C1 H1 0.9800 . ?
C2 C3 1.542(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.506(4) . ?
C3 C4 1.539(5) . ?
C3 C30 1.541(4) . ?
C4 C5 1.530(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.512(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C13 1.378(5) . ?
C7 C8 1.386(5) . ?
C7 S1 1.765(4) . ?
C8 C9 1.376(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(6) . ?
C9 H9 0.9300 . ?
C10 C12 1.384(6) . ?
C10 C11 1.491(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.377(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N1 1.469(4) . ?
C14 C15 1.539(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C24 1.535(5) . ?
C15 C30 1.541(5) . ?
C15 C16 1.537(4) . ?
C16 S2 1.785(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.377(5) . ?
C17 C23 1.390(5) . ?
C17 S2 1.766(4) . ?
C18 C19 1.377(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(6) . ?
C19 H19 0.9300 . ?
C20 C22 1.383(6) . ?
C20 C21 1.516(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.375(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.380(5) . ?
C24 C25 1.389(5) . ?
C25 C26 1.381(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.364(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.373(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.386(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.305(5) . ?
C31 H31A 0.9300 . ?
C31 H31B 0.9300 . ?
N1 S1 1.620(3) . ?
O1 S1 1.433(3) . ?
O2 S1 1.435(3) . ?
O3 S2 1.437(3) . ?
O4 S2 1.439(3) . ?

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
C6 C1 C2 113.8(3) . . ?
C6 C1 I1 109.1(2) . . ?
C2 C1 I1 109.0(2) . . ?
C6 C1 H1 108.3 . . ?
C2 C1 H1 108.3 . . ?
I1 C1 H1 108.3 . . ?
C1 C2 C3 114.2(3) . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N1 C3 C4 111.0(3) . . ?
N1 C3 C30 99.5(2) . . ?
C4 C3 C30 111.3(3) . . ?
N1 C3 C2 109.9(3) . . ?
C4 C3 C2 110.5(3) . . ?
C30 C3 C2 114.1(3) . . ?
C5 C4 C3 111.5(3) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C4 110.4(3) . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C1 C6 C5 110.8(3) . . ?
C1 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C13 C7 C8 120.2(3) . . ?
C13 C7 S1 120.2(3) . . ?
C8 C7 S1 119.7(3) . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 121.5(4) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C12 C10 C9 118.0(4) . . ?
C12 C10 C11 121.6(4) . . ?
C9 C10 C11 120.4(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C10 121.5(4) . . ?
C13 C12 H12 119.3 . . ?
C10 C12 H12 119.3 . . ?
C12 C13 C7 119.5(3) . . ?
C12 C13 H13 120.2 . . ?
C7 C13 H13 120.2 . . ?
N1 C14 C15 103.2(3) . . ?
N1 C14 H14A 111.1 . . ?
C15 C14 H14A 111.1 . . ?
N1 C14 H14B 111.1 . . ?
C15 C14 H14B 111.1 . . ?
H14A C14 H14B 109.1 . . ?
C24 C15 C30 109.6(3) . . ?
C24 C15 C14 113.7(3) . . ?
C30 C15 C14 99.2(2) . . ?
C24 C15 C16 111.9(3) . . ?
C30 C15 C16 110.3(3) . . ?
C14 C15 C16 111.4(3) . . ?
C15 C16 S2 118.0(2) . . ?
C15 C16 H16A 107.8 . . ?
S2 C16 H16A 107.8 . . ?
C15 C16 H16B 107.8 . . ?
S2 C16 H16B 107.8 . . ?
H16A C16 H16B 107.1 . . ?
C18 C17 C23 120.1(4) . . ?
C18 C17 S2 120.1(3) . . ?
C23 C17 S2 119.7(3) . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 121.1(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C22 118.3(4) . . ?
C19 C20 C21 120.4(4) . . ?
C22 C20 C21 121.2(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C20 121.4(4) . . ?
C23 C22 H22 119.3 . . ?
C20 C22 H22 119.3 . . ?
C22 C23 C17 119.2(4) . . ?
C22 C23 H23 120.4 . . ?
C17 C23 H23 120.4 . . ?
C29 C24 C25 117.7(3) . . ?
C29 C24 C15 118.9(3) . . ?
C25 C24 C15 123.3(3) . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 119.7(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 120.2(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C24 121.0(4) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
C31 C30 C15 125.2(3) . . ?
C31 C30 C3 126.3(3) . . ?
C15 C30 C3 108.5(3) . . ?
C30 C31 H31A 120.0 . . ?
C30 C31 H31B 120.0 . . ?
H31A C31 H31B 120.0 . . ?
C14 N1 C3 113.2(2) . . ?
C14 N1 S1 119.0(2) . . ?
C3 N1 S1 127.5(2) . . ?
O1 S1 O2 117.84(17) . . ?
O1 S1 N1 107.59(15) . . ?
O2 S1 N1 110.84(15) . . ?
O1 S1 C7 110.11(16) . . ?
O2 S1 C7 106.54(16) . . ?
N1 S1 C7 102.92(15) . . ?
O3 S2 O4 119.02(18) . . ?
O3 S2 C17 108.62(17) . . ?
O4 S2 C17 107.66(16) . . ?
O3 S2 C16 108.66(16) . . ?
O4 S2 C16 105.54(16) . . ?
C17 S2 C16 106.70(17) . . ?

_refine_diff_density_max         0.348
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_k11001-jjw-b
_database_code_depnum_ccdc_archive 'CCDC 2454663'
loop_
_audit_author_name
_audit_author_address
'Mohan Reddy'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2025-05-28 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2021-01-19
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H38 I N O4 S2'
_chemical_formula_sum            'C37 H38 I N O4 S2'
_chemical_formula_weight         751.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
I I -0.4742 1.8119 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.56250(10)
_cell_length_b                   20.6098(2)
_cell_length_c                   19.3435(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.8730(10)
_cell_angle_gamma                90
_cell_volume                     3372.72(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33044
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9990
_cell_measurement_theta_min      2.2400
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.768
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62070
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.054
_diffrn_reflns_theta_min         1.976
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00 100.00   0.50   25.42    --   10.60  82.00-180.00  234
  2  ω    -79.00  48.00   0.50   25.42    --   10.60 -38.00-150.00  254
  3  ω    -15.00 100.00   0.50   25.42    --   10.60  77.00  30.00  230
  4  ω    -17.00 100.00   0.50   25.42    --   10.60  82.00 120.00  234
  5  ω   -100.00  17.00   0.50   25.42    --  -10.90 -82.00 -90.00  234
  6  ω   -100.00  15.00   0.50   25.42    --  -10.90 -77.00 -30.00  230
  7  ω    -41.00  79.00   0.50   25.42    --  -10.90  57.00 120.00  240
  8  ω    -79.00  38.00   0.50   25.42    --   10.60 -82.00-180.00  234
  9  ω    -79.00  41.00   0.50   25.42    --   10.60 -57.00 -30.00  240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0247774000
_diffrn_orient_matrix_UB_12      -0.0105606000
_diffrn_orient_matrix_UB_13      -0.0314860000
_diffrn_orient_matrix_UB_21      -0.0119274000
_diffrn_orient_matrix_UB_22      -0.0326941000
_diffrn_orient_matrix_UB_23      0.0093207000
_diffrn_orient_matrix_UB_31      -0.0792962000
_diffrn_orient_matrix_UB_32      0.0016127000
_diffrn_orient_matrix_UB_33      -0.0172429000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed 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                6158
_reflns_number_total             7155
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.262
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.045
_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)+(0.0482P)²+8.4380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1145
_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:
 C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C16(H16A,H16B), C30(H30A,
 H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C18(H18), C19(H19),
 C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32),
  C33(H33), C35(H35), C36(H36)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C37(H37A,H37B,H37C)
;
_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
I1 I 0.53693(4) 0.13940(2) 0.12872(2) 0.05034(12) Uani 1 1 d . . . . .
S1 S 0.06344(8) 0.25502(3) 0.29117(4) 0.01902(16) Uani 1 1 d . . . . .
S2 S 0.27733(9) 0.44416(4) 0.11035(4) 0.02091(16) Uani 1 1 d . . . . .
O1 O 0.1129(3) 0.18908(10) 0.28635(12) 0.0268(5) Uani 1 1 d . . . . .
O2 O -0.0835(2) 0.27589(11) 0.25108(11) 0.0227(4) Uani 1 1 d . . . . .
O3 O 0.3993(3) 0.39865(11) 0.10152(11) 0.0284(5) Uani 1 1 d . . . . .
O4 O 0.1174(3) 0.42635(11) 0.08292(11) 0.0294(5) Uani 1 1 d . . . . .
N1 N 0.1981(3) 0.30274(11) 0.26949(13) 0.0188(5) Uani 1 1 d . . . . .
C1 C 0.3702(3) 0.28951(14) 0.26978(15) 0.0182(6) Uani 1 1 d . . . . .
C2 C 0.4437(4) 0.25825(16) 0.33960(16) 0.0242(6) Uani 1 1 d . . . . .
H2A H 0.448333 0.291070 0.377226 0.029 Uiso 1 1 calc R U . . .
H2B H 0.374224 0.222596 0.350738 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6100(4) 0.23125(17) 0.33890(18) 0.0304(7) Uani 1 1 d . . . . .
H3A H 0.682652 0.267248 0.332103 0.036 Uiso 1 1 calc R U . . .
H3B H 0.648758 0.210567 0.384515 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6099(4) 0.18179(17) 0.2807(2) 0.0346(8) Uani 1 1 d . . . . .
H4A H 0.718585 0.165375 0.280724 0.042 Uiso 1 1 calc R U . . .
H4B H 0.541811 0.144584 0.288762 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5493(4) 0.21262(16) 0.21082(19) 0.0294(7) Uani 1 1 d . . . . .
H5 H 0.625264 0.247161 0.201377 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3861(4) 0.24299(15) 0.20792(17) 0.0243(6) Uani 1 1 d . . . . .
H6A H 0.307196 0.207815 0.207314 0.029 Uiso 1 1 calc R U . . .
H6B H 0.360508 0.267401 0.163539 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4311(3) 0.35891(14) 0.25831(14) 0.0175(6) Uani 1 1 d . . . . .
C8 C 0.5812(3) 0.36965(14) 0.25047(15) 0.0198(6) Uani 1 1 d . . . . .
H8 H 0.645553 0.331880 0.254638 0.024 Uiso 1 1 calc R U . . .
C9 C 0.6656(3) 0.43012(14) 0.23639(16) 0.0210(6) Uani 1 1 d . . . . .
C10 C 0.7570(3) 0.42795(15) 0.18241(16) 0.0226(6) Uani 1 1 d . . . . .
H10 H 0.762701 0.388719 0.157133 0.027 Uiso 1 1 calc R U . . .
C11 C 0.8398(4) 0.48214(16) 0.16503(18) 0.0271(7) Uani 1 1 d . . . . .
H11 H 0.899398 0.480043 0.127546 0.032 Uiso 1 1 calc R U . . .
C12 C 0.8349(4) 0.53895(16) 0.2024(2) 0.0306(7) Uani 1 1 d . . . . .
H12 H 0.891661 0.575995 0.190872 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7479(4) 0.54182(16) 0.2563(2) 0.0323(8) Uani 1 1 d . . . . .
H13 H 0.745206 0.580970 0.282037 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6630(4) 0.48766(16) 0.27384(18) 0.0271(7) Uani 1 1 d . . . . .
H14 H 0.603504 0.490253 0.311353 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2937(3) 0.40706(13) 0.25379(14) 0.0162(5) Uani 1 1 d . . . . .
C16 C 0.2924(3) 0.46431(14) 0.20177(14) 0.0186(6) Uani 1 1 d . . . . .
H16A H 0.390543 0.489672 0.215263 0.022 Uiso 1 1 calc R U . . .
H16B H 0.202624 0.493024 0.207571 0.022 Uiso 1 1 calc R U . . .
C17 C 0.3157(4) 0.51923(14) 0.07262(15) 0.0210(6) Uani 1 1 d . . . . .
C18 C 0.4700(4) 0.54038(16) 0.07630(16) 0.0242(6) Uani 1 1 d . . . . .
H18 H 0.554701 0.515190 0.099940 0.029 Uiso 1 1 calc R U . . .
C19 C 0.4998(4) 0.59860(16) 0.04521(16) 0.0251(7) Uani 1 1 d . . . . .
H19 H 0.605607 0.613464 0.048122 0.030 Uiso 1 1 calc R U . . .
C20 C 0.3771(4) 0.63578(14) 0.00971(16) 0.0240(6) Uani 1 1 d . . . . .
C21 C 0.2230(4) 0.61347(16) 0.00666(17) 0.0277(7) Uani 1 1 d . . . . .
H21 H 0.138309 0.638402 -0.017382 0.033 Uiso 1 1 calc R U . . .
C22 C 0.1906(4) 0.55571(16) 0.03793(16) 0.0263(7) Uani 1 1 d . . . . .
H22 H 0.084738 0.541133 0.035779 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4096(5) 0.69878(16) -0.02505(18) 0.0319(8) Uani 1 1 d . . . . .
H23A H 0.508953 0.717331 -0.001253 0.048 Uiso 1 1 calc R U . . .
H23B H 0.322994 0.729251 -0.022238 0.048 Uiso 1 1 calc R U . . .
H23C H 0.418174 0.690695 -0.074256 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2772(4) 0.43583(14) 0.32612(15) 0.0201(6) Uani 1 1 d . . . . .
C25 C 0.1435(4) 0.47222(16) 0.33387(17) 0.0261(7) Uani 1 1 d . . . . .
H25 H 0.065804 0.480274 0.294167 0.031 Uiso 1 1 calc R U . . .
C26 C 0.1221(5) 0.49679(18) 0.3983(2) 0.0367(8) Uani 1 1 d . . . . .
H26 H 0.031020 0.521958 0.402396 0.044 Uiso 1 1 calc R U . . .
C27 C 0.2324(5) 0.4849(2) 0.4566(2) 0.0433(10) Uani 1 1 d . . . . .
H27 H 0.216796 0.500779 0.501105 0.052 Uiso 1 1 calc R U . . .
C28 C 0.3665(5) 0.4494(2) 0.44960(18) 0.0421(9) Uani 1 1 d . . . . .
H28 H 0.443358 0.441208 0.489574 0.051 Uiso 1 1 calc R U . . .
C29 C 0.3896(4) 0.42564(17) 0.38497(16) 0.0288(7) Uani 1 1 d . . . . .
H29 H 0.483170 0.402170 0.380859 0.035 Uiso 1 1 calc R U . . .
C30 C 0.1508(3) 0.36226(13) 0.23074(15) 0.0187(6) Uani 1 1 d . . . . .
H30A H 0.052772 0.380515 0.244076 0.022 Uiso 1 1 calc R U . . .
H30B H 0.134969 0.354656 0.179601 0.022 Uiso 1 1 calc R U . . .
C31 C 0.0501(4) 0.27067(15) 0.37978(16) 0.0214(6) Uani 1 1 d . . . . .
C32 C -0.0228(4) 0.32695(16) 0.39747(17) 0.0290(7) Uani 1 1 d . . . . .
H32 H -0.063128 0.357393 0.362341 0.035 Uiso 1 1 calc R U . . .
C33 C -0.0363(4) 0.33844(18) 0.46688(18) 0.0336(8) Uani 1 1 d . . . . .
H33 H -0.085622 0.377201 0.479044 0.040 Uiso 1 1 calc R U . . .
C34 C 0.0207(4) 0.29445(19) 0.51892(17) 0.0332(8) Uani 1 1 d . . . . .
C35 C 0.0929(4) 0.23889(19) 0.50005(19) 0.0362(8) Uani 1 1 d . . . . .
H35 H 0.133344 0.208611 0.535342 0.043 Uiso 1 1 calc R U . . .
C36 C 0.1083(4) 0.22575(17) 0.43107(18) 0.0302(7) Uani 1 1 d . . . . .
H36 H 0.157532 0.186904 0.419098 0.036 Uiso 1 1 calc R U . . .
C37 C 0.0047(5) 0.3080(3) 0.59412(19) 0.0497(11) Uani 1 1 d . . . . .
H37A H 0.090237 0.336810 0.614868 0.075 Uiso 1 1 calc R U . . .
H37B H 0.010719 0.267091 0.620264 0.075 Uiso 1 1 calc R U . . .
H37C H -0.097429 0.328820 0.596096 0.075 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
I1 C5 2.181(3) . ?
S1 O1 1.431(2) . ?
S1 O2 1.438(2) . ?
S1 N1 1.619(2) . ?
S1 C31 1.765(3) . ?
S2 O3 1.434(2) . ?
S2 O4 1.438(2) . ?
S2 C16 1.802(3) . ?
S2 C17 1.763(3) . ?
N1 C1 1.498(4) . ?
N1 C30 1.462(4) . ?
C1 C2 1.540(4) . ?
C1 C6 1.556(4) . ?
C1 C7 1.550(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.530(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.518(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.512(5) . ?
C5 H5 1.0000 . ?
C5 C6 1.524(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.335(4) . ?
C7 C15 1.531(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.487(4) . ?
C9 C10 1.399(4) . ?
C9 C14 1.392(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.550(4) . ?
C15 C24 1.546(4) . ?
C15 C30 1.543(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.383(4) . ?
C17 C22 1.393(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(5) . ?
C20 C21 1.389(5) . ?
C20 C23 1.508(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(5) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.396(4) . ?
C24 C29 1.388(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(5) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.385(5) . ?
C31 C36 1.392(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(5) . ?
C34 C35 1.377(5) . ?
C34 C37 1.508(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(5) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 119.47(14) . . ?
O1 S1 N1 109.28(13) . . ?
O1 S1 C31 107.51(14) . . ?
O2 S1 N1 106.11(13) . . ?
O2 S1 C31 106.67(14) . . ?
N1 S1 C31 107.20(14) . . ?
O3 S2 O4 117.34(15) . . ?
O3 S2 C16 108.94(13) . . ?
O3 S2 C17 109.83(14) . . ?
O4 S2 C16 109.93(14) . . ?
O4 S2 C17 107.39(14) . . ?
C17 S2 C16 102.37(14) . . ?
C1 N1 S1 128.91(19) . . ?
C30 N1 S1 119.39(19) . . ?
C30 N1 C1 110.4(2) . . ?
N1 C1 C2 110.4(2) . . ?
N1 C1 C6 108.2(2) . . ?
N1 C1 C7 100.6(2) . . ?
C2 C1 C6 110.1(2) . . ?
C2 C1 C7 114.2(2) . . ?
C7 C1 C6 112.8(2) . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 C1 113.5(3) . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 110.9(3) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 C3 110.0(3) . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
I1 C5 H5 108.6 . . ?
C4 C5 I1 109.4(2) . . ?
C4 C5 H5 108.6 . . ?
C4 C5 C6 113.1(3) . . ?
C6 C5 I1 108.4(2) . . ?
C6 C5 H5 108.6 . . ?
C1 C6 H6A 108.7 . . ?
C1 C6 H6B 108.7 . . ?
C5 C6 C1 114.4(3) . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C1 121.3(3) . . ?
C8 C7 C15 129.1(3) . . ?
C15 C7 C1 109.5(2) . . ?
C7 C8 H8 114.2 . . ?
C7 C8 C9 131.5(3) . . ?
C9 C8 H8 114.2 . . ?
C10 C9 C8 117.0(3) . . ?
C14 C9 C8 124.9(3) . . ?
C14 C9 C10 118.1(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 120.1(3) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C7 C15 C16 117.3(2) . . ?
C7 C15 C24 111.9(2) . . ?
C7 C15 C30 101.3(2) . . ?
C24 C15 C16 107.6(2) . . ?
C30 C15 C16 110.0(2) . . ?
C30 C15 C24 108.2(2) . . ?
S2 C16 H16A 108.0 . . ?
S2 C16 H16B 108.0 . . ?
C15 C16 S2 117.0(2) . . ?
C15 C16 H16A 108.0 . . ?
C15 C16 H16B 108.0 . . ?
H16A C16 H16B 107.3 . . ?
C18 C17 S2 119.5(2) . . ?
C18 C17 C22 120.8(3) . . ?
C22 C17 S2 119.7(2) . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.3(3) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.1(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C23 121.1(3) . . ?
C21 C20 C19 118.5(3) . . ?
C21 C20 C23 120.4(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 H22 120.5 . . ?
C21 C22 C17 119.0(3) . . ?
C21 C22 H22 120.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C15 119.6(3) . . ?
C29 C24 C15 122.4(3) . . ?
C29 C24 C25 118.0(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.3(3) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
N1 C30 C15 102.1(2) . . ?
N1 C30 H30A 111.3 . . ?
N1 C30 H30B 111.3 . . ?
C15 C30 H30A 111.3 . . ?
C15 C30 H30B 111.3 . . ?
H30A C30 H30B 109.2 . . ?
C32 C31 S1 119.5(2) . . ?
C32 C31 C36 120.4(3) . . ?
C36 C31 S1 120.1(3) . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(3) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.3(3) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C37 120.3(4) . . ?
C35 C34 C33 118.3(3) . . ?
C35 C34 C37 121.4(3) . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 122.0(3) . . ?
C36 C35 H35 119.0 . . ?
C31 C36 H36 120.7 . . ?
C35 C36 C31 118.6(3) . . ?
C35 C36 H36 120.7 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

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
I1 C5 C6 C1 172.0(2) . . . . ?
S1 N1 C1 C2 -47.9(3) . . . . ?
S1 N1 C1 C6 72.6(3) . . . . ?
S1 N1 C1 C7 -168.9(2) . . . . ?
S1 N1 C30 C15 151.8(2) . . . . ?
S1 C31 C32 C33 178.5(3) . . . . ?
S1 C31 C36 C35 -178.6(3) . . . . ?
S2 C17 C18 C19 178.5(2) . . . . ?
S2 C17 C22 C21 -177.9(2) . . . . ?
O1 S1 N1 C1 -22.0(3) . . . . ?
O1 S1 N1 C30 143.7(2) . . . . ?
O1 S1 C31 C32 -168.2(3) . . . . ?
O1 S1 C31 C36 9.8(3) . . . . ?
O2 S1 N1 C1 -152.1(2) . . . . ?
O2 S1 N1 C30 13.6(3) . . . . ?
O2 S1 C31 C32 -39.0(3) . . . . ?
O2 S1 C31 C36 139.1(3) . . . . ?
O3 S2 C16 C15 -53.5(3) . . . . ?
O3 S2 C17 C18 -35.9(3) . . . . ?
O3 S2 C17 C22 142.4(2) . . . . ?
O4 S2 C16 C15 76.3(2) . . . . ?
O4 S2 C17 C18 -164.5(2) . . . . ?
O4 S2 C17 C22 13.8(3) . . . . ?
N1 S1 C31 C32 74.4(3) . . . . ?
N1 S1 C31 C36 -107.6(3) . . . . ?
N1 C1 C2 C3 168.8(3) . . . . ?
N1 C1 C6 C5 -166.6(2) . . . . ?
N1 C1 C7 C8 -175.6(3) . . . . ?
N1 C1 C7 C15 1.2(3) . . . . ?
C1 N1 C30 C15 -40.1(3) . . . . ?
C1 C2 C3 C4 -57.2(4) . . . . ?
C1 C7 C8 C9 177.4(3) . . . . ?
C1 C7 C15 C16 -143.5(2) . . . . ?
C1 C7 C15 C24 91.3(3) . . . . ?
C1 C7 C15 C30 -23.8(3) . . . . ?
C2 C1 C6 C5 -45.9(3) . . . . ?
C2 C1 C7 C8 66.2(4) . . . . ?
C2 C1 C7 C15 -117.0(3) . . . . ?
C2 C3 C4 C5 58.5(4) . . . . ?
C3 C4 C5 I1 -176.7(2) . . . . ?
C3 C4 C5 C6 -55.7(4) . . . . ?
C4 C5 C6 C1 50.5(4) . . . . ?
C6 C1 C2 C3 49.4(4) . . . . ?
C6 C1 C7 C8 -60.6(4) . . . . ?
C6 C1 C7 C15 116.2(3) . . . . ?
C7 C1 C2 C3 -78.7(3) . . . . ?
C7 C1 C6 C5 83.0(3) . . . . ?
C7 C8 C9 C10 -131.0(3) . . . . ?
C7 C8 C9 C14 50.6(5) . . . . ?
C7 C15 C16 S2 62.6(3) . . . . ?
C7 C15 C24 C25 -169.6(3) . . . . ?
C7 C15 C24 C29 8.9(4) . . . . ?
C7 C15 C30 N1 37.2(3) . . . . ?
C8 C7 C15 C16 33.0(4) . . . . ?
C8 C7 C15 C24 -92.2(4) . . . . ?
C8 C7 C15 C30 152.7(3) . . . . ?
C8 C9 C10 C11 179.7(3) . . . . ?
C8 C9 C14 C13 179.6(3) . . . . ?
C9 C10 C11 C12 1.4(5) . . . . ?
C10 C9 C14 C13 1.2(5) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C12 C13 C14 C9 -0.2(5) . . . . ?
C14 C9 C10 C11 -1.8(5) . . . . ?
C15 C7 C8 C9 1.2(5) . . . . ?
C15 C24 C25 C26 177.7(3) . . . . ?
C15 C24 C29 C28 -176.6(3) . . . . ?
C16 S2 C17 C18 79.7(3) . . . . ?
C16 S2 C17 C22 -102.0(3) . . . . ?
C16 C15 C24 C25 60.1(3) . . . . ?
C16 C15 C24 C29 -121.5(3) . . . . ?
C16 C15 C30 N1 162.0(2) . . . . ?
C17 S2 C16 C15 -169.8(2) . . . . ?
C17 C18 C19 C20 -0.7(5) . . . . ?
C18 C17 C22 C21 0.4(5) . . . . ?
C18 C19 C20 C21 0.6(5) . . . . ?
C18 C19 C20 C23 -179.1(3) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C20 C21 C22 C17 -0.5(5) . . . . ?
C22 C17 C18 C19 0.2(5) . . . . ?
C23 C20 C21 C22 179.7(3) . . . . ?
C24 C15 C16 S2 -170.1(2) . . . . ?
C24 C15 C30 N1 -80.6(3) . . . . ?
C24 C25 C26 C27 -0.9(5) . . . . ?
C25 C24 C29 C28 1.9(5) . . . . ?
C25 C26 C27 C28 1.5(6) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C27 C28 C29 C24 -1.3(6) . . . . ?
C29 C24 C25 C26 -0.8(5) . . . . ?
C30 N1 C1 C2 145.3(2) . . . . ?
C30 N1 C1 C6 -94.1(3) . . . . ?
C30 N1 C1 C7 24.3(3) . . . . ?
C30 C15 C16 S2 -52.4(3) . . . . ?
C30 C15 C24 C25 -58.7(3) . . . . ?
C30 C15 C24 C29 119.7(3) . . . . ?
C31 S1 N1 C1 94.2(3) . . . . ?
C31 S1 N1 C30 -100.1(2) . . . . ?
C31 C32 C33 C34 -0.5(5) . . . . ?
C32 C31 C36 C35 -0.6(5) . . . . ?
C32 C33 C34 C35 0.5(5) . . . . ?
C32 C33 C34 C37 -180.0(4) . . . . ?
C33 C34 C35 C36 -0.6(6) . . . . ?
C34 C35 C36 C31 0.6(5) . . . . ?
C36 C31 C32 C33 0.5(5) . . . . ?
C37 C34 C35 C36 179.9(4) . . . . ?

_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 1.187
_oxdiff_exptl_absorpt_empirical_full_min 0.692
