# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_k10910-jjw-b(mr-11-c-1)
_audit_block_doi                 10.5517/ccdc.csd.cc27z1q0
_database_code_depnum_ccdc_archive 'CCDC 2084462'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1038/s41467-022-30001-7 2022
loop_
_audit_author_name
_audit_author_address
'Mohana Reddy Mutra'
;Kaohsiung medical university
India
;
_audit_update_record             
;
2021-05-18 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_audit_creation_date             2020-10-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H24 I N O4 S2)'
_chemical_formula_sum            'C56 H48 I2 N2 O8 S4'
_chemical_formula_weight         1259.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H24 I N O4 S2'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2544(2)
_cell_length_b                   9.7531(2)
_cell_length_c                   30.4790(9)
_cell_angle_alpha                89.135(2)
_cell_angle_beta                 88.150(2)
_cell_angle_gamma                74.562(2)
_cell_volume                     2650.31(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32302
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.9960
_cell_measurement_theta_min      2.1670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30705
_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 light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            76298
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.006
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  41.00   0.50   13.07    --   10.60 -57.00  90.00  240
  2  ω    -79.00  41.00   0.50   13.07    --   10.60 -57.00  60.00  240
  3  ω    -79.00  36.00   0.50   13.07    --   10.60 -77.00   0.00  230
  4  ω    -79.00  41.00   0.50   13.07    --   10.60 -57.00 -30.00  240
  5  ω    -17.00 100.00   0.50   13.07    --   10.60  82.00 150.00  234
  6  ω    -79.00  38.00   0.50   13.07    --   10.60 -82.00  48.35  234
  7  ω    -17.00 100.00   0.50   13.07    --   10.60  82.00-120.00  234
  8  ω    -17.00 100.00   0.50   13.07    --   10.60  82.00 -30.00  234
  9  ω    -17.00 100.00   0.50   13.07    --   10.60  82.00 120.00  234
 10  ω    -20.00 100.00   0.50   13.07    --   10.60  57.00 -90.00  240
 11  ω    -17.00 100.00   0.50   13.07    --   10.60  82.00   0.00  234
 12  ω    -17.00 100.00   0.50   13.07    --   10.60  82.00-180.00  234
 13  ω    -17.00 100.00   0.50   13.07    --   10.60  82.00 -90.00  234
 14  ω   -100.00  17.00   0.50   13.07    --  -10.90 -82.00 -60.00  234
 15  ω   -100.00  17.00   0.50   13.07    --  -10.90 -82.00  90.00  234
 16  ω    -41.00  26.00   0.50   13.07    --  -10.90  57.00-120.00  134
;
_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      0.0536033000
_diffrn_orient_matrix_UB_12      -0.0393088000
_diffrn_orient_matrix_UB_13      -0.0154206000
_diffrn_orient_matrix_UB_21      -0.0425780000
_diffrn_orient_matrix_UB_22      0.0376846000
_diffrn_orient_matrix_UB_23      -0.0174303000
_diffrn_orient_matrix_UB_31      0.0405163000
_diffrn_orient_matrix_UB_32      0.0522235000
_diffrn_orient_matrix_UB_33      0.0007436000
_diffrn_oxdiff_digest_frames     
;
016a88bf19931d206da33dec1c39b0a6d7000256897
;
_diffrn_oxdiff_digest_hkl        
;
01a8eccf89a1d952235853c99d96b1e1e77c4a
;
_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                8370
_reflns_number_total             9290
_reflns_odcompleteness_completeness 99.63
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.872
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         9290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.274
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+15.0998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C26(H26), C27(H27), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
 C38(H38), C39(H39), C41(H41), C42(H42), C45(H45), C46(H46), C47(H47), C48(H48),
  C49(H49), C51(H51), C52(H52), C54(H54), C55(H55)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C28(H28A,H28B,H28C), C43(H43A,H43B,H43C), C56(H56A,H56B,
 H56C)
;
_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 0.61665(4) 0.01323(4) 0.93244(2) 0.02000(10) Uani 1 1 d . . . . .
S1 S 0.22058(14) 0.25213(14) 0.95543(4) 0.0169(3) Uani 1 1 d . . . . .
S2 S 0.26786(14) 0.28490(14) 0.83312(4) 0.0165(3) Uani 1 1 d . . . . .
O1 O 0.3095(4) 0.3519(4) 0.95112(12) 0.0218(8) Uani 1 1 d . . . . .
O2 O 0.2325(4) 0.1607(4) 0.99284(11) 0.0234(9) Uani 1 1 d . . . . .
O3 O 0.2694(4) 0.1921(4) 0.79680(12) 0.0217(8) Uani 1 1 d . . . . .
O4 O 0.1262(4) 0.3628(4) 0.85186(12) 0.0225(8) Uani 1 1 d . . . . .
N1 N 0.2681(5) 0.1478(4) 0.91191(13) 0.0150(9) Uani 1 1 d . . . . .
C1 C 0.3637(6) 0.1794(5) 0.87827(16) 0.0154(11) Uani 1 1 d . . . . .
C2 C 0.5132(6) 0.1322(5) 0.87872(17) 0.0153(11) Uani 1 1 d . . . . .
C3 C 0.6188(6) 0.1521(5) 0.84332(17) 0.0165(11) Uani 1 1 d . . . . .
C4 C 0.7089(6) 0.2439(6) 0.84878(18) 0.0215(12) Uani 1 1 d . . . . .
H4 H 0.699895 0.296652 0.874368 0.026 Uiso 1 1 calc R . . . .
C5 C 0.8117(6) 0.2565(7) 0.8162(2) 0.0294(14) Uani 1 1 d . . . . .
H5 H 0.869234 0.320571 0.819396 0.035 Uiso 1 1 calc R . . . .
C6 C 0.8297(7) 0.1749(7) 0.7788(2) 0.0318(15) Uani 1 1 d . . . . .
H6 H 0.902119 0.181053 0.757583 0.038 Uiso 1 1 calc R . . . .
C7 C 0.7405(7) 0.0840(6) 0.77301(19) 0.0306(14) Uani 1 1 d . . . . .
H7 H 0.751251 0.030208 0.747599 0.037 Uiso 1 1 calc R . . . .
C8 C 0.6351(6) 0.0735(6) 0.80514(18) 0.0225(12) Uani 1 1 d . . . . .
H8 H 0.574394 0.012864 0.801082 0.027 Uiso 1 1 calc R . . . .
C9 C 0.3669(6) 0.4096(5) 0.81703(17) 0.0172(11) Uani 1 1 d . . . . .
C10 C 0.3670(6) 0.5212(6) 0.84472(18) 0.0211(12) Uani 1 1 d . . . . .
H10 H 0.324145 0.525732 0.872858 0.025 Uiso 1 1 calc R . . . .
C11 C 0.4322(6) 0.6251(6) 0.82950(19) 0.0252(13) Uani 1 1 d . . . . .
H11 H 0.434557 0.699681 0.847867 0.030 Uiso 1 1 calc R . . . .
C12 C 0.4942(7) 0.6207(6) 0.78756(19) 0.0268(13) Uani 1 1 d . . . . .
C13 C 0.4935(6) 0.5081(6) 0.76057(18) 0.0241(13) Uani 1 1 d . . . . .
H13 H 0.536003 0.503954 0.732386 0.029 Uiso 1 1 calc R . . . .
C14 C 0.4301(6) 0.4012(6) 0.77521(17) 0.0196(12) Uani 1 1 d . . . . .
H14 H 0.430278 0.325162 0.757145 0.024 Uiso 1 1 calc R . . . .
C15 C 0.5608(8) 0.7377(7) 0.7709(2) 0.0442(18) Uani 1 1 d . . . . .
H15A H 0.607208 0.712944 0.742450 0.066 Uiso 1 1 calc GR . . . .
H15B H 0.634612 0.749687 0.790852 0.066 Uiso 1 1 calc GR . . . .
H15C H 0.482975 0.824922 0.768792 0.066 Uiso 1 1 calc GR . . . .
C16 C 0.1994(6) 0.0326(5) 0.90629(17) 0.0160(11) Uani 1 1 d . . . . .
C17 C 0.2466(6) -0.0912(5) 0.93129(17) 0.0186(11) Uani 1 1 d . . . . .
H17 H 0.320597 -0.099439 0.951842 0.022 Uiso 1 1 calc R . . . .
C18 C 0.1816(6) -0.2018(6) 0.92507(18) 0.0224(12) Uani 1 1 d . . . . .
H18 H 0.210619 -0.284055 0.942020 0.027 Uiso 1 1 calc R . . . .
C19 C 0.0738(6) -0.1905(6) 0.89380(18) 0.0236(12) Uani 1 1 d . . . . .
H19 H 0.032084 -0.265876 0.889446 0.028 Uiso 1 1 calc R . . . .
C20 C 0.0282(6) -0.0681(6) 0.86912(19) 0.0232(12) Uani 1 1 d . . . . .
H20 H -0.044142 -0.060781 0.848109 0.028 Uiso 1 1 calc R . . . .
C21 C 0.0901(6) 0.0438(6) 0.87563(18) 0.0209(12) Uani 1 1 d . . . . .
H21 H 0.058116 0.127140 0.859297 0.025 Uiso 1 1 calc R . . . .
C22 C 0.0297(6) 0.3437(5) 0.95218(16) 0.0157(11) Uani 1 1 d . . . . .
C23 C -0.0798(6) 0.2760(6) 0.96386(17) 0.0205(12) Uani 1 1 d . . . . .
H23 H -0.053798 0.181067 0.972698 0.025 Uiso 1 1 calc R . . . .
C24 C -0.2287(6) 0.3523(6) 0.96212(18) 0.0223(12) Uani 1 1 d . . . . .
H24 H -0.302984 0.307375 0.969777 0.027 Uiso 1 1 calc R . . . .
C25 C -0.2700(6) 0.4935(6) 0.94930(17) 0.0208(12) Uani 1 1 d . . . . .
C26 C -0.1574(6) 0.5584(6) 0.93821(18) 0.0220(12) Uani 1 1 d . . . . .
H26 H -0.183214 0.653816 0.929956 0.026 Uiso 1 1 calc R . . . .
C27 C -0.0085(6) 0.4848(6) 0.93914(17) 0.0203(12) Uani 1 1 d . . . . .
H27 H 0.065640 0.529472 0.931095 0.024 Uiso 1 1 calc R . . . .
C28 C -0.4317(6) 0.5772(6) 0.94874(19) 0.0252(13) Uani 1 1 d . . . . .
H28A H -0.455504 0.636148 0.974314 0.038 Uiso 1 1 calc GR . . . .
H28B H -0.494367 0.512985 0.948712 0.038 Uiso 1 1 calc GR . . . .
H28C H -0.448591 0.635886 0.922855 0.038 Uiso 1 1 calc GR . . . .
I2 I 1.10054(5) 0.15905(4) 0.55370(2) 0.03636(12) Uani 1 1 d . . . . .
S3 S 0.78774(15) 0.10243(14) 0.63039(4) 0.0204(3) Uani 1 1 d . . . . .
S4 S 0.71866(15) 0.50020(14) 0.63007(4) 0.0186(3) Uani 1 1 d . . . . .
O5 O 0.8469(5) 0.1532(4) 0.66767(12) 0.0270(9) Uani 1 1 d . . . . .
O6 O 0.8724(4) -0.0251(4) 0.60971(13) 0.0257(9) Uani 1 1 d . . . . .
O7 O 0.6716(4) 0.6154(4) 0.59934(12) 0.0243(9) Uani 1 1 d . . . . .
O8 O 0.6051(4) 0.4501(4) 0.65362(12) 0.0236(9) Uani 1 1 d . . . . .
N2 N 0.7600(5) 0.2358(5) 0.59438(14) 0.0182(10) Uani 1 1 d . . . . .
C29 C 0.8319(6) 0.3465(5) 0.60023(17) 0.0185(11) Uani 1 1 d . . . . .
C30 C 0.9680(6) 0.3431(6) 0.58512(18) 0.0219(12) Uani 1 1 d . . . . .
C31 C 1.0448(6) 0.4581(6) 0.58740(18) 0.0238(12) Uani 1 1 d . . . . .
C32 C 1.1630(7) 0.4447(7) 0.6155(2) 0.0331(15) Uani 1 1 d . . . . .
H32 H 1.193565 0.363779 0.632997 0.040 Uiso 1 1 calc R . . . .
C33 C 1.2352(7) 0.5510(8) 0.6175(2) 0.0426(18) Uani 1 1 d . . . . .
H33 H 1.312811 0.543179 0.636801 0.051 Uiso 1 1 calc R . . . .
C34 C 1.1916(8) 0.6694(8) 0.5907(2) 0.0465(19) Uani 1 1 d . . . . .
H34 H 1.239907 0.741455 0.592166 0.056 Uiso 1 1 calc R . . . .
C35 C 1.0782(8) 0.6818(7) 0.5620(2) 0.0393(17) Uani 1 1 d . . . . .
H35 H 1.052119 0.760649 0.543468 0.047 Uiso 1 1 calc R . . . .
C36 C 1.0017(6) 0.5773(6) 0.56032(19) 0.0256(13) Uani 1 1 d . . . . .
H36 H 0.922751 0.586806 0.541375 0.031 Uiso 1 1 calc R . . . .
C37 C 0.8314(6) 0.5500(5) 0.66903(17) 0.0161(11) Uani 1 1 d . . . . .
C38 C 0.8787(7) 0.4629(6) 0.70470(19) 0.0262(13) Uani 1 1 d . . . . .
H38 H 0.858769 0.374491 0.707065 0.031 Uiso 1 1 calc R . . . .
C39 C 0.9559(7) 0.5091(6) 0.7369(2) 0.0303(14) Uani 1 1 d . . . . .
H39 H 0.989922 0.449943 0.760705 0.036 Uiso 1 1 calc R . . . .
C40 C 0.9839(6) 0.6419(6) 0.73440(18) 0.0228(12) Uani 1 1 d . . . . .
C41 C 0.9374(6) 0.7264(6) 0.69781(18) 0.0224(12) Uani 1 1 d . . . . .
H41 H 0.957062 0.814892 0.695401 0.027 Uiso 1 1 calc R . . . .
C42 C 0.8618(6) 0.6809(6) 0.66470(18) 0.0201(12) Uani 1 1 d . . . . .
H42 H 0.832087 0.737488 0.640048 0.024 Uiso 1 1 calc R . . . .
C43 C 1.0643(7) 0.6930(7) 0.7701(2) 0.0342(15) Uani 1 1 d . . . . .
H43A H 1.046053 0.649735 0.797496 0.051 Uiso 1 1 calc GR . . . .
H43B H 1.028149 0.794557 0.772421 0.051 Uiso 1 1 calc GR . . . .
H43C H 1.169985 0.667489 0.763255 0.051 Uiso 1 1 calc GR . . . .
C44 C 0.6650(6) 0.2376(6) 0.55728(17) 0.0202(12) Uani 1 1 d . . . . .
C45 C 0.5407(7) 0.3477(7) 0.5524(2) 0.0348(15) Uani 1 1 d . . . . .
H45 H 0.518419 0.422522 0.572206 0.042 Uiso 1 1 calc R . . . .
C46 C 0.4476(7) 0.3481(7) 0.5178(2) 0.0384(16) Uani 1 1 d . . . . .
H46 H 0.363088 0.423977 0.514271 0.046 Uiso 1 1 calc R . . . .
C47 C 0.4781(7) 0.2389(7) 0.4888(2) 0.0329(15) Uani 1 1 d . . . . .
H47 H 0.416113 0.240556 0.465288 0.039 Uiso 1 1 calc R . . . .
C48 C 0.6015(8) 0.1260(8) 0.4946(2) 0.0435(18) Uani 1 1 d . . . . .
H48 H 0.621006 0.049090 0.475608 0.052 Uiso 1 1 calc R . . . .
C49 C 0.6968(8) 0.1261(7) 0.5286(2) 0.0405(17) Uani 1 1 d . . . . .
H49 H 0.782075 0.051025 0.531883 0.049 Uiso 1 1 calc R . . . .
C50 C 0.6092(6) 0.0792(6) 0.64354(18) 0.0209(12) Uani 1 1 d . . . . .
C51 C 0.5698(6) -0.0342(6) 0.6247(2) 0.0290(14) Uani 1 1 d . . . . .
H51 H 0.630745 -0.088670 0.603008 0.035 Uiso 1 1 calc R . . . .
C52 C 0.4379(7) -0.0645(7) 0.6390(2) 0.0382(16) Uani 1 1 d . . . . .
H52 H 0.409729 -0.138859 0.626104 0.046 Uiso 1 1 calc R . . . .
C53 C 0.3473(7) 0.0128(7) 0.6718(2) 0.0306(14) Uani 1 1 d . . . . .
C54 C 0.3884(7) 0.1281(7) 0.6892(2) 0.0306(14) Uani 1 1 d . . . . .
H54 H 0.326637 0.184042 0.710420 0.037 Uiso 1 1 calc R . . . .
C55 C 0.5186(7) 0.1607(6) 0.67539(18) 0.0270(13) Uani 1 1 d . . . . .
H55 H 0.545115 0.237149 0.687527 0.032 Uiso 1 1 calc R . . . .
C56 C 0.2094(8) -0.0259(8) 0.6887(3) 0.0484(19) Uani 1 1 d . . . . .
H56A H 0.192856 -0.002148 0.719253 0.073 Uiso 1 1 calc GR . . . .
H56B H 0.222528 -0.126201 0.685224 0.073 Uiso 1 1 calc GR . . . .
H56C H 0.124590 0.025728 0.672512 0.073 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C2 2.097(5) . ?
S1 O1 1.434(4) . ?
S1 O2 1.426(4) . ?
S1 N1 1.659(4) . ?
S1 C22 1.760(5) . ?
S2 O3 1.438(4) . ?
S2 O4 1.434(4) . ?
S2 C1 1.813(5) . ?
S2 C9 1.762(5) . ?
N1 C1 1.417(6) . ?
N1 C16 1.445(6) . ?
C1 C2 1.337(7) . ?
C2 C3 1.478(7) . ?
C3 C4 1.391(7) . ?
C3 C8 1.385(7) . ?
C4 C5 1.381(8) . ?
C5 C6 1.379(9) . ?
C6 C7 1.379(9) . ?
C7 C8 1.382(8) . ?
C9 C10 1.387(7) . ?
C9 C14 1.380(7) . ?
C10 C11 1.378(8) . ?
C11 C12 1.380(8) . ?
C12 C13 1.383(8) . ?
C12 C15 1.509(8) . ?
C13 C14 1.387(8) . ?
C16 C17 1.394(7) . ?
C16 C21 1.381(7) . ?
C17 C18 1.385(8) . ?
C18 C19 1.384(8) . ?
C19 C20 1.376(8) . ?
C20 C21 1.381(8) . ?
C22 C23 1.385(7) . ?
C22 C27 1.382(7) . ?
C23 C24 1.383(8) . ?
C24 C25 1.382(8) . ?
C25 C26 1.386(8) . ?
C25 C28 1.502(7) . ?
C26 C27 1.375(7) . ?
I2 C30 2.109(5) . ?
S3 O5 1.427(4) . ?
S3 O6 1.425(4) . ?
S3 N2 1.661(4) . ?
S3 C50 1.760(6) . ?
S4 O7 1.437(4) . ?
S4 O8 1.440(4) . ?
S4 C29 1.821(5) . ?
S4 C37 1.761(5) . ?
N2 C29 1.427(7) . ?
N2 C44 1.452(7) . ?
C29 C30 1.319(8) . ?
C30 C31 1.483(8) . ?
C31 C32 1.389(8) . ?
C31 C36 1.392(8) . ?
C32 C33 1.378(9) . ?
C33 C34 1.382(10) . ?
C34 C35 1.367(10) . ?
C35 C36 1.390(8) . ?
C37 C38 1.378(7) . ?
C37 C42 1.381(7) . ?
C38 C39 1.380(8) . ?
C39 C40 1.387(8) . ?
C40 C41 1.386(8) . ?
C40 C43 1.501(8) . ?
C41 C42 1.389(8) . ?
C44 C45 1.360(8) . ?
C44 C49 1.370(8) . ?
C45 C46 1.383(8) . ?
C46 C47 1.359(9) . ?
C47 C48 1.373(9) . ?
C48 C49 1.381(9) . ?
C50 C51 1.390(8) . ?
C50 C55 1.376(8) . ?
C51 C52 1.385(9) . ?
C52 C53 1.381(9) . ?
C53 C54 1.395(8) . ?
C53 C56 1.497(9) . ?
C54 C55 1.377(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N1 105.0(2) . . ?
O1 S1 C22 109.2(2) . . ?
O2 S1 O1 120.7(2) . . ?
O2 S1 N1 106.7(2) . . ?
O2 S1 C22 106.4(2) . . ?
N1 S1 C22 108.2(2) . . ?
O3 S2 C1 108.6(2) . . ?
O3 S2 C9 108.6(2) . . ?
O4 S2 O3 118.8(2) . . ?
O4 S2 C1 104.6(2) . . ?
O4 S2 C9 107.3(2) . . ?
C9 S2 C1 108.6(2) . . ?
C1 N1 S1 120.4(3) . . ?
C1 N1 C16 119.8(4) . . ?
C16 N1 S1 119.5(3) . . ?
N1 C1 S2 114.9(4) . . ?
C2 C1 S2 122.0(4) . . ?
C2 C1 N1 123.1(5) . . ?
C1 C2 I1 119.9(4) . . ?
C1 C2 C3 125.9(5) . . ?
C3 C2 I1 114.1(3) . . ?
C4 C3 C2 120.6(5) . . ?
C8 C3 C2 120.2(5) . . ?
C8 C3 C4 119.1(5) . . ?
C5 C4 C3 119.9(5) . . ?
C6 C5 C4 120.4(6) . . ?
C5 C6 C7 120.1(6) . . ?
C6 C7 C8 119.6(6) . . ?
C7 C8 C3 120.8(5) . . ?
C10 C9 S2 119.6(4) . . ?
C14 C9 S2 118.5(4) . . ?
C14 C9 C10 121.5(5) . . ?
C11 C10 C9 118.4(5) . . ?
C10 C11 C12 121.4(5) . . ?
C11 C12 C13 119.3(5) . . ?
C11 C12 C15 120.7(5) . . ?
C13 C12 C15 120.0(5) . . ?
C12 C13 C14 120.5(5) . . ?
C9 C14 C13 118.9(5) . . ?
C17 C16 N1 119.6(5) . . ?
C21 C16 N1 120.2(5) . . ?
C21 C16 C17 120.2(5) . . ?
C18 C17 C16 119.0(5) . . ?
C19 C18 C17 120.4(5) . . ?
C20 C19 C18 120.2(5) . . ?
C19 C20 C21 119.9(5) . . ?
C20 C21 C16 120.3(5) . . ?
C23 C22 S1 120.1(4) . . ?
C27 C22 S1 119.0(4) . . ?
C27 C22 C23 120.9(5) . . ?
C24 C23 C22 118.6(5) . . ?
C25 C24 C23 121.7(5) . . ?
C24 C25 C26 118.2(5) . . ?
C24 C25 C28 121.5(5) . . ?
C26 C25 C28 120.3(5) . . ?
C27 C26 C25 121.5(5) . . ?
C26 C27 C22 119.2(5) . . ?
O5 S3 N2 104.7(2) . . ?
O5 S3 C50 110.2(3) . . ?
O6 S3 O5 119.1(2) . . ?
O6 S3 N2 109.4(2) . . ?
O6 S3 C50 106.9(2) . . ?
N2 S3 C50 105.9(2) . . ?
O7 S4 O8 118.3(2) . . ?
O7 S4 C29 108.2(2) . . ?
O7 S4 C37 108.4(2) . . ?
O8 S4 C29 105.3(2) . . ?
O8 S4 C37 107.7(2) . . ?
C37 S4 C29 108.5(2) . . ?
C29 N2 S3 119.2(3) . . ?
C29 N2 C44 120.9(4) . . ?
C44 N2 S3 119.9(3) . . ?
N2 C29 S4 114.6(4) . . ?
C30 C29 S4 120.9(4) . . ?
C30 C29 N2 124.5(5) . . ?
C29 C30 I2 119.9(4) . . ?
C29 C30 C31 127.1(5) . . ?
C31 C30 I2 113.0(4) . . ?
C32 C31 C30 120.0(5) . . ?
C32 C31 C36 120.0(6) . . ?
C36 C31 C30 120.0(5) . . ?
C33 C32 C31 120.1(6) . . ?
C32 C33 C34 119.7(6) . . ?
C35 C34 C33 120.7(6) . . ?
C34 C35 C36 120.4(7) . . ?
C35 C36 C31 119.1(6) . . ?
C38 C37 S4 119.7(4) . . ?
C38 C37 C42 121.3(5) . . ?
C42 C37 S4 118.9(4) . . ?
C37 C38 C39 118.9(5) . . ?
C38 C39 C40 121.4(5) . . ?
C39 C40 C43 121.1(5) . . ?
C41 C40 C39 118.5(5) . . ?
C41 C40 C43 120.4(5) . . ?
C40 C41 C42 121.0(5) . . ?
C37 C42 C41 118.8(5) . . ?
C45 C44 N2 119.4(5) . . ?
C45 C44 C49 120.3(5) . . ?
C49 C44 N2 120.2(5) . . ?
C44 C45 C46 119.7(6) . . ?
C47 C46 C45 120.7(6) . . ?
C46 C47 C48 119.3(6) . . ?
C47 C48 C49 120.3(6) . . ?
C44 C49 C48 119.6(6) . . ?
C51 C50 S3 118.1(4) . . ?
C55 C50 S3 120.6(4) . . ?
C55 C50 C51 120.8(5) . . ?
C52 C51 C50 118.6(6) . . ?
C53 C52 C51 121.8(6) . . ?
C52 C53 C54 117.9(6) . . ?
C52 C53 C56 121.3(6) . . ?
C54 C53 C56 120.7(6) . . ?
C55 C54 C53 121.3(6) . . ?
C50 C55 C54 119.5(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.219 0.324 0.152 30.2 2.0 ?
2 0.781 0.676 0.848 30.2 2.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.778
_oxdiff_exptl_absorpt_empirical_full_min 0.405
####################################################################### 
# 
# 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_k11104-jjw-a(lj3-7)
_database_code_depnum_ccdc_archive 'CCDC 2233518'
loop_
_audit_author_name
_audit_author_address
'Mohana Reddy Mutra'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2022-12-30 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_audit_creation_date             2022-04-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H17 I O4 S'
_chemical_formula_sum            'C22 H17 I O4 S'
_chemical_formula_weight         504.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H30 I2 O8 S2 '
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.98190(10)
_cell_length_b                   9.84350(10)
_cell_length_c                   13.6204(2)
_cell_angle_alpha                82.8810(10)
_cell_angle_beta                 74.5730(10)
_cell_angle_gamma                74.1450(10)
_cell_volume                     990.83(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22061
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.0170
_cell_measurement_theta_min      2.1490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.747
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46761
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_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  0.0439
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28905
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.154
_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 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  99.00   0.50    2.20    --    9.30  75.00-114.00  230
  2  ω    -34.00  79.00   0.50    2.20    --   -9.50  75.00-114.00  226
  3  ω    -98.00  15.00   0.50    2.20    --   -9.50 -75.00 117.00  226
  4  ω    -80.00  35.00   0.50    2.20    --    9.30 -77.00 150.00  230
  5  ω    -16.00  99.00   0.50    2.20    --    9.30  77.00   0.00  230
  6  ω    -80.00  35.00   0.50    2.20    --    9.30 -75.00 117.00  230
  7  ω    -16.00  99.00   0.50    2.20    --    9.30  77.00  60.00  230
  8  ω    -98.00  17.00   0.50    2.20    --   -9.50 -82.00-180.00  230
  9  ω    -98.00  17.00   0.50    2.20    --   -9.50 -82.00-150.00  230
 10  ω    -34.00  79.00   0.50    2.20    --   -9.50  77.00 -60.00  226
 11  ω    -98.00  19.00   0.50    2.20    --   -9.50 -57.00  30.00  234
 12  ω    -98.00  17.00   0.50    2.20    --   -9.50 -82.00  30.00  230
 13  ω    -98.00  17.00   0.50    2.20    --   -9.50 -82.00  60.00  230
 14  ω    -98.00  17.00   0.50    2.20    --   -9.50 -82.00  90.00  230
 15  ω    -34.00  18.00   0.50    2.20    --   -9.50  77.00  30.00  104
;
_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      -0.0522195000
_diffrn_orient_matrix_UB_12      -0.0277814000
_diffrn_orient_matrix_UB_13      0.0445347000
_diffrn_orient_matrix_UB_21      0.0729539000
_diffrn_orient_matrix_UB_22      -0.0600048000
_diffrn_orient_matrix_UB_23      0.0012522000
_diffrn_orient_matrix_UB_31      0.0319542000
_diffrn_orient_matrix_UB_32      0.0354388000
_diffrn_orient_matrix_UB_33      0.0307003000
_diffrn_oxdiff_digest_frames     
;
0124df88a6e630b57285b40acd32ae252900025b374
;
_diffrn_oxdiff_digest_hkl        
;
019c40eea29767eb9ab03a146e1c34c67d52eb
;
_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                3334
_reflns_number_total             3490
_reflns_odcompleteness_completeness 99.53
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3490
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0196
_refine_ls_restrained_S_all      1.066
_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)+(0.0182P)²+0.6503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0467
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim O4 \\sim S1 \\sim I1: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 3.8A
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_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 0.76334(2) 0.41305(2) 0.05616(2) 0.02681(6) Uani 1 1 d . U . . .
S1 S 0.34508(6) 0.67958(5) 0.32565(4) 0.01805(12) Uani 1 1 d . U . . .
O1 O 0.4823(2) 0.30677(16) 0.28254(12) 0.0292(4) Uani 1 1 d . U . . .
O2 O 0.25150(18) 0.45407(14) 0.22515(11) 0.0215(3) Uani 1 1 d . U . . .
O3 O 0.25830(19) 0.59808(15) 0.40924(11) 0.0247(3) Uani 1 1 d . U . . .
O4 O 0.23643(18) 0.79200(15) 0.27454(11) 0.0234(3) Uani 1 1 d . U . . .
C1 C 0.4112(3) 0.4199(2) 0.25088(16) 0.0192(4) Uani 1 1 d . . . . .
C2 C 0.4807(3) 0.5506(2) 0.23487(15) 0.0174(4) Uani 1 1 d . . . . .
C3 C 0.6214(3) 0.5705(2) 0.16167(15) 0.0182(4) Uani 1 1 d . . . . .
C4 C 0.6914(3) 0.6989(2) 0.14083(15) 0.0169(4) Uani 1 1 d . . . . .
C5 C 0.5918(3) 0.8239(2) 0.10284(15) 0.0202(4) Uani 1 1 d . . . . .
H5 H 0.482199 0.826607 0.089879 0.024 Uiso 1 1 calc R . . . .
C6 C 0.6561(3) 0.9441(2) 0.08440(16) 0.0230(5) Uani 1 1 d . . . . .
H6 H 0.589742 1.027297 0.058657 0.028 Uiso 1 1 calc R . . . .
C7 C 0.8185(3) 0.9415(2) 0.10398(16) 0.0237(5) Uani 1 1 d . . . . .
H7 H 0.860626 1.022701 0.091747 0.028 Uiso 1 1 calc R . . . .
C8 C 0.9180(3) 0.8175(2) 0.14181(16) 0.0239(5) Uani 1 1 d . . . . .
H8 H 1.026687 0.815802 0.155475 0.029 Uiso 1 1 calc R . . . .
C9 C 0.8559(3) 0.6960(2) 0.15939(15) 0.0200(4) Uani 1 1 d . . . . .
H9 H 0.924146 0.612506 0.183589 0.024 Uiso 1 1 calc R . . . .
C10 C 0.4945(3) 0.7474(2) 0.36717(15) 0.0173(4) Uani 1 1 d . . . . .
C11 C 0.4938(3) 0.8893(2) 0.34672(15) 0.0184(4) Uani 1 1 d . . . . .
H11 H 0.417821 0.947941 0.309083 0.022 Uiso 1 1 calc R . . . .
C12 C 0.6084(3) 0.9418(2) 0.38344(15) 0.0199(4) Uani 1 1 d . . . . .
H12 H 0.607688 1.036974 0.370891 0.024 Uiso 1 1 calc R . . . .
C13 C 0.7247(3) 0.8549(2) 0.43872(15) 0.0200(4) Uani 1 1 d . . . . .
C14 C 0.7230(3) 0.7124(2) 0.45797(16) 0.0217(5) Uani 1 1 d . . . . .
H14 H 0.800378 0.653335 0.494646 0.026 Uiso 1 1 calc R . . . .
C15 C 0.6081(3) 0.6579(2) 0.42331(15) 0.0202(4) Uani 1 1 d . . . . .
H15 H 0.606529 0.563257 0.437196 0.024 Uiso 1 1 calc R . . . .
C16 C 0.8503(3) 0.9116(2) 0.47786(17) 0.0272(5) Uani 1 1 d . . . . .
H16A H 0.850775 0.873882 0.546283 0.041 Uiso 1 1 calc GR . . . .
H16B H 0.810891 1.012894 0.477360 0.041 Uiso 1 1 calc GR . . . .
H16C H 0.969372 0.884122 0.434911 0.041 Uiso 1 1 calc GR . . . .
C17 C 0.1584(3) 0.3465(2) 0.23979(16) 0.0196(4) Uani 1 1 d . . . . .
C18 C 0.2205(3) 0.2368(2) 0.17581(17) 0.0262(5) Uani 1 1 d . . . . .
H18 H 0.326508 0.229390 0.125173 0.031 Uiso 1 1 calc R . . . .
C19 C 0.1214(3) 0.1370(2) 0.18848(18) 0.0292(5) Uani 1 1 d . . . . .
H19 H 0.162008 0.060774 0.146782 0.035 Uiso 1 1 calc R . . . .
C20 C -0.0373(3) 0.1507(2) 0.26290(17) 0.0271(5) Uani 1 1 d . . . . .
H20 H -0.103690 0.084076 0.270823 0.033 Uiso 1 1 calc R . . . .
C21 C -0.0976(3) 0.2627(2) 0.32541(17) 0.0261(5) Uani 1 1 d . . . . .
H21 H -0.205252 0.271871 0.374871 0.031 Uiso 1 1 calc R . . . .
C22 C 0.0015(3) 0.3621(2) 0.31498(16) 0.0222(5) Uani 1 1 d . . . . .
H22 H -0.037255 0.437123 0.357661 0.027 Uiso 1 1 calc R . . . .


_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 C3 2.116(2) . ?
S1 O3 1.4413(15) . ?
S1 O4 1.4377(14) . ?
S1 C2 1.800(2) . ?
S1 C10 1.754(2) . ?
O1 C1 1.189(2) . ?
O2 C1 1.355(2) . ?
O2 C17 1.419(2) . ?
C1 C2 1.506(3) . ?
C2 C3 1.330(3) . ?
C3 C4 1.484(3) . ?
C4 C5 1.393(3) . ?
C4 C9 1.394(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(3) . ?
C10 C15 1.396(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(3) . ?
C13 C14 1.398(3) . ?
C13 C16 1.505(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.372(3) . ?
C17 C22 1.376(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(3) . ?
C22 H22 0.9300 . ?

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
O3 S1 C2 104.21(9) . . ?
O3 S1 C10 108.70(9) . . ?
O4 S1 O3 119.10(9) . . ?
O4 S1 C2 108.72(9) . . ?
O4 S1 C10 108.95(9) . . ?
C10 S1 C2 106.42(9) . . ?
C1 O2 C17 117.18(15) . . ?
O1 C1 O2 125.78(19) . . ?
O1 C1 C2 125.99(18) . . ?
O2 C1 C2 108.21(16) . . ?
C1 C2 S1 111.28(14) . . ?
C3 C2 S1 123.97(16) . . ?
C3 C2 C1 124.73(19) . . ?
C2 C3 I1 120.11(15) . . ?
C2 C3 C4 126.71(19) . . ?
C4 C3 I1 113.14(14) . . ?
C5 C4 C3 119.88(17) . . ?
C5 C4 C9 119.49(18) . . ?
C9 C4 C3 120.63(18) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.89(19) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.52(19) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.15(19) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 H9 120.0 . . ?
C8 C9 C4 120.09(19) . . ?
C8 C9 H9 120.0 . . ?
C11 C10 S1 119.72(15) . . ?
C11 C10 C15 121.29(19) . . ?
C15 C10 S1 118.95(15) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.77(18) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.31(19) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 118.74(19) . . ?
C12 C13 C16 121.35(19) . . ?
C14 C13 C16 119.91(19) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.04(19) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 H15 120.6 . . ?
C14 C15 C10 118.84(19) . . ?
C14 C15 H15 120.6 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 O2 119.65(19) . . ?
C18 C17 C22 122.63(19) . . ?
C22 C17 O2 117.60(19) . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.4(2) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 118.2(2) . . ?
C17 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?

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 C3 C4 C5 108.39(19) . . . . ?
I1 C3 C4 C9 -71.9(2) . . . . ?
S1 C2 C3 I1 -177.57(9) . . . . ?
S1 C2 C3 C4 -0.3(3) . . . . ?
S1 C10 C11 C12 177.68(15) . . . . ?
S1 C10 C15 C14 -178.56(16) . . . . ?
O1 C1 C2 S1 -110.0(2) . . . . ?
O1 C1 C2 C3 71.5(3) . . . . ?
O2 C1 C2 S1 68.60(18) . . . . ?
O2 C1 C2 C3 -109.8(2) . . . . ?
O2 C17 C18 C19 -176.61(18) . . . . ?
O2 C17 C22 C21 175.57(17) . . . . ?
O3 S1 C2 C1 22.45(15) . . . . ?
O3 S1 C2 C3 -159.11(17) . . . . ?
O3 S1 C10 C11 -132.12(16) . . . . ?
O3 S1 C10 C15 45.78(19) . . . . ?
O4 S1 C2 C1 -105.54(14) . . . . ?
O4 S1 C2 C3 72.89(19) . . . . ?
O4 S1 C10 C11 -0.89(19) . . . . ?
O4 S1 C10 C15 177.00(15) . . . . ?
C1 O2 C17 C18 -72.6(2) . . . . ?
C1 O2 C17 C22 111.2(2) . . . . ?
C1 C2 C3 I1 0.7(3) . . . . ?
C1 C2 C3 C4 177.93(18) . . . . ?
C2 S1 C10 C11 116.18(17) . . . . ?
C2 S1 C10 C15 -65.93(18) . . . . ?
C2 C3 C4 C5 -69.0(3) . . . . ?
C2 C3 C4 C9 110.6(2) . . . . ?
C3 C4 C5 C6 179.32(19) . . . . ?
C3 C4 C9 C8 -178.53(19) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C5 C4 C9 C8 1.2(3) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C7 C8 C9 C4 -1.2(3) . . . . ?
C9 C4 C5 C6 -0.4(3) . . . . ?
C10 S1 C2 C1 137.25(14) . . . . ?
C10 S1 C2 C3 -44.3(2) . . . . ?
C10 C11 C12 C13 0.9(3) . . . . ?
C11 C10 C15 C14 -0.7(3) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C11 C12 C13 C16 179.48(19) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C13 C14 C15 C10 0.9(3) . . . . ?
C15 C10 C11 C12 -0.2(3) . . . . ?
C16 C13 C14 C15 179.63(19) . . . . ?
C17 O2 C1 O1 1.8(3) . . . . ?
C17 O2 C1 C2 -176.86(17) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
C18 C17 C22 C21 -0.5(3) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C19 C20 C21 C22 -0.7(3) . . . . ?
C20 C21 C22 C17 1.1(3) . . . . ?
C22 C17 C18 C19 -0.7(3) . . . . ?

_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 2.563
_oxdiff_exptl_absorpt_empirical_full_min 0.667
####################################################################### 
# 
# 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_k11007-jjw-c
_database_code_depnum_ccdc_archive 'CCDC 2233517'
loop_
_audit_author_name
_audit_author_address
'Mohana Reddy Mutra'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2022-12-30 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_audit_creation_date             2021-07-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H19 I O4 S2'
_chemical_formula_sum            'C22 H19 I O4 S2'
_chemical_formula_weight         538.39
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.7880(2)
_cell_length_b                   12.1573(2)
_cell_length_c                   13.6372(3)
_cell_angle_alpha                96.973(2)
_cell_angle_beta                 96.425(2)
_cell_angle_gamma                102.531(2)
_cell_volume                     1079.30(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18813
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.0130
_cell_measurement_theta_min      1.7470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.703
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58976
_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            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.4
_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  0.0600
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31169
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.129
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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    2.19    --   10.60  82.00 120.00  234
  2  ω    -17.00 100.00   0.50    2.19    --   10.60  82.00  30.00  234
  3  ω    -79.00  41.00   0.50    2.19    --   10.60 -57.00 120.00  240
  4  ω    -79.00  36.00   0.50    2.19    --   10.60 -77.00  60.00  230
  5  ω    -17.00 100.00   0.50    2.19    --   10.60  82.00   0.00  234
  6  ω    -17.00 100.00   0.50    2.19    --   10.60  82.00-150.00  234
  7  ω    -15.00 100.00   0.50    2.19    --   10.60  77.00 120.00  230
  8  ω    -17.00 100.00   0.50    2.19    --   10.60  82.00 -60.00  234
  9  ω    -79.00  41.00   0.50    2.19    --   10.60 -57.00 150.00  240
 10  ω    -79.00  48.00   0.50    2.19    --   10.60 -38.00-150.00  254
 11  ω    -17.00 100.00   0.50    2.19    --   10.60  82.00-180.00  234
 12  ω   -100.00  17.00   0.50    2.19    --  -10.90 -82.00 120.00  234
 13  ω   -100.00  17.00   0.50    2.19    --  -10.90 -82.00  30.00  234
 14  ω    -38.00  79.00   0.50    2.19    --  -10.90  82.00-120.00  234
 15  ω    -36.00  34.00   0.50    2.19    --  -10.90  75.00  34.79  140
 16  ω    -38.00  79.00   0.50    2.19    --  -10.90  82.00 -30.00  234
;
_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      0.0254765000
_diffrn_orient_matrix_UB_12      -0.0383848000
_diffrn_orient_matrix_UB_13      0.0318001000
_diffrn_orient_matrix_UB_21      -0.0528156000
_diffrn_orient_matrix_UB_22      -0.0467004000
_diffrn_orient_matrix_UB_23      -0.0366270000
_diffrn_orient_matrix_UB_31      0.0908714000
_diffrn_orient_matrix_UB_32      0.0004353000
_diffrn_orient_matrix_UB_33      -0.0212139000
_diffrn_oxdiff_digest_frames     
;
01d6a396695e3e7d1ba8342cf7125fb41c00025a093
;
_diffrn_oxdiff_digest_hkl        
;
01538baa367fa87089664f6d4168e4bff6a701
;
_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                3475
_reflns_number_total             3786
_reflns_odcompleteness_completeness 99.36
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.001
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3786
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.059
_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)+(0.0486P)²+0.8267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0809
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C17(H17), C18(H18), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C22(H22A,H22B,H22C)
;
_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 0.74312(3) 1.00620(2) 0.42165(2) 0.02586(10) Uani 1 1 d . . . . .
S1 S 0.82134(12) 0.72808(6) 0.36437(6) 0.02191(18) Uani 1 1 d . . . . .
S2 S 0.66642(12) 0.71650(6) 0.14393(5) 0.01986(18) Uani 1 1 d . . . . .
O1 O 1.0083(3) 0.80630(19) 0.41081(16) 0.0271(5) Uani 1 1 d . . . . .
O2 O 0.8287(4) 0.61653(19) 0.31810(17) 0.0289(5) Uani 1 1 d . . . . .
O3 O 0.8588(3) 0.68886(18) 0.13208(17) 0.0266(5) Uani 1 1 d . . . . .
O4 O 0.5910(4) 0.78589(18) 0.07752(16) 0.0279(5) Uani 1 1 d . . . . .
C1 C 0.6965(5) 0.7926(2) 0.2697(2) 0.0195(6) Uani 1 1 d . . . . .
C2 C 0.6456(5) 0.8930(2) 0.2869(2) 0.0188(6) Uani 1 1 d . . . . .
C3 C 0.5174(5) 0.9437(2) 0.2179(2) 0.0190(6) Uani 1 1 d . . . . .
C4 C 0.3063(5) 0.9079(3) 0.2077(2) 0.0264(7) Uani 1 1 d . . . . .
H4 H 0.246492 0.851219 0.242387 0.032 Uiso 1 1 calc R . . . .
C5 C 0.1846(5) 0.9569(3) 0.1456(3) 0.0308(8) Uani 1 1 d . . . . .
H5 H 0.043432 0.932472 0.138358 0.037 Uiso 1 1 calc R . . . .
C6 C 0.2732(5) 1.0421(3) 0.0944(2) 0.0281(7) Uani 1 1 d . . . . .
H6 H 0.191580 1.074591 0.052735 0.034 Uiso 1 1 calc R . . . .
C7 C 0.4836(5) 1.0788(3) 0.1055(2) 0.0258(7) Uani 1 1 d . . . . .
H7 H 0.543105 1.135707 0.070910 0.031 Uiso 1 1 calc R . . . .
C8 C 0.6051(5) 1.0313(2) 0.1676(2) 0.0215(7) Uani 1 1 d . . . . .
H8 H 0.746112 1.057689 0.176069 0.026 Uiso 1 1 calc R . . . .
C9 C 0.6455(5) 0.7095(3) 0.4504(2) 0.0256(7) Uani 1 1 d . . . . .
C10 C 0.4559(6) 0.6364(3) 0.4192(3) 0.0348(8) Uani 1 1 d . . . . .
H10 H 0.422526 0.598130 0.354085 0.042 Uiso 1 1 calc R . . . .
C11 C 0.3165(6) 0.6208(3) 0.4859(3) 0.0361(9) Uani 1 1 d . . . . .
H11 H 0.188799 0.571995 0.465063 0.043 Uiso 1 1 calc R . . . .
C12 C 0.3650(6) 0.6773(3) 0.5841(3) 0.0309(8) Uani 1 1 d . . . . .
C13 C 0.5574(6) 0.7477(3) 0.6142(3) 0.0343(8) Uani 1 1 d . . . . .
H13 H 0.592750 0.783877 0.679970 0.041 Uiso 1 1 calc R . . . .
C14 C 0.6989(6) 0.7655(3) 0.5481(2) 0.0293(8) Uani 1 1 d . . . . .
H14 H 0.826926 0.813916 0.568829 0.035 Uiso 1 1 calc R . . . .
C15 C 0.2097(6) 0.6628(3) 0.6552(3) 0.0417(10) Uani 1 1 d . . . . .
H15A H 0.082887 0.673412 0.623715 0.063 Uiso 1 1 calc GR . . . .
H15B H 0.257727 0.718231 0.714241 0.063 Uiso 1 1 calc GR . . . .
H15C H 0.189751 0.587600 0.673092 0.063 Uiso 1 1 calc GR . . . .
C16 C 0.4756(5) 0.5912(2) 0.1383(2) 0.0201(6) Uani 1 1 d . . . . .
C17 C 0.2745(5) 0.5988(3) 0.1266(3) 0.0360(9) Uani 1 1 d . . . . .
H17 H 0.241367 0.668915 0.124388 0.043 Uiso 1 1 calc R . . . .
C18 C 0.1237(6) 0.5003(3) 0.1185(3) 0.0477(11) Uani 1 1 d . . . . .
H18 H -0.011888 0.505229 0.112058 0.057 Uiso 1 1 calc R . . . .
C19 C 0.1673(5) 0.3950(3) 0.1195(3) 0.0313(8) Uani 1 1 d . . . . .
C20 C 0.3707(5) 0.3898(3) 0.1315(2) 0.0274(7) Uani 1 1 d . . . . .
H20 H 0.403426 0.319625 0.133204 0.033 Uiso 1 1 calc R . . . .
C21 C 0.5253(5) 0.4869(3) 0.1409(2) 0.0255(7) Uani 1 1 d . . . . .
H21 H 0.661028 0.482216 0.148952 0.031 Uiso 1 1 calc R . . . .
C22 C 0.0003(6) 0.2874(3) 0.1052(3) 0.0441(10) Uani 1 1 d . . . . .
H22A H -0.001677 0.243746 0.041405 0.066 Uiso 1 1 calc GR . . . .
H22B H -0.128774 0.306972 0.108163 0.066 Uiso 1 1 calc GR . . . .
H22C H 0.025140 0.243198 0.157013 0.066 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C2 2.104(3) . ?
S1 O1 1.438(2) . ?
S1 O2 1.438(2) . ?
S1 C1 1.814(3) . ?
S1 C9 1.764(3) . ?
S2 O3 1.438(2) . ?
S2 O4 1.437(2) . ?
S2 C1 1.814(3) . ?
S2 C16 1.760(3) . ?
C1 C2 1.340(4) . ?
C2 C3 1.488(4) . ?
C3 C4 1.389(4) . ?
C3 C8 1.398(4) . ?
C4 C5 1.391(4) . ?
C5 C6 1.385(5) . ?
C6 C7 1.386(5) . ?
C7 C8 1.378(4) . ?
C9 C10 1.384(5) . ?
C9 C14 1.391(5) . ?
C10 C11 1.384(5) . ?
C11 C12 1.398(5) . ?
C12 C13 1.385(5) . ?
C12 C15 1.508(5) . ?
C13 C14 1.390(5) . ?
C16 C17 1.382(5) . ?
C16 C21 1.385(4) . ?
C17 C18 1.380(5) . ?
C18 C19 1.377(5) . ?
C19 C20 1.388(5) . ?
C19 C22 1.509(5) . ?
C20 C21 1.380(5) . ?

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 118.91(14) . . ?
O1 S1 C1 109.18(14) . . ?
O1 S1 C9 110.28(15) . . ?
O2 S1 C1 106.79(13) . . ?
O2 S1 C9 107.34(15) . . ?
C9 S1 C1 103.15(14) . . ?
O3 S2 C1 106.18(14) . . ?
O3 S2 C16 110.22(14) . . ?
O4 S2 O3 118.30(14) . . ?
O4 S2 C1 107.11(13) . . ?
O4 S2 C16 107.95(14) . . ?
C16 S2 C1 106.42(14) . . ?
S1 C1 S2 114.28(16) . . ?
C2 C1 S1 124.3(2) . . ?
C2 C1 S2 121.1(2) . . ?
C1 C2 I1 123.4(2) . . ?
C1 C2 C3 127.6(3) . . ?
C3 C2 I1 108.97(19) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 C8 119.4(3) . . ?
C8 C3 C2 121.1(3) . . ?
C3 C4 C5 120.0(3) . . ?
C6 C5 C4 120.2(3) . . ?
C5 C6 C7 119.9(3) . . ?
C8 C7 C6 120.3(3) . . ?
C7 C8 C3 120.3(3) . . ?
C10 C9 S1 118.7(3) . . ?
C10 C9 C14 120.9(3) . . ?
C14 C9 S1 120.4(3) . . ?
C11 C10 C9 119.3(3) . . ?
C10 C11 C12 120.9(3) . . ?
C11 C12 C15 120.5(3) . . ?
C13 C12 C11 118.7(3) . . ?
C13 C12 C15 120.8(3) . . ?
C12 C13 C14 121.3(3) . . ?
C13 C14 C9 118.9(3) . . ?
C17 C16 S2 118.2(2) . . ?
C17 C16 C21 120.8(3) . . ?
C21 C16 S2 120.9(2) . . ?
C18 C17 C16 118.6(3) . . ?
C19 C18 C17 122.2(3) . . ?
C18 C19 C20 118.0(3) . . ?
C18 C19 C22 121.5(3) . . ?
C20 C19 C22 120.5(3) . . ?
C21 C20 C19 121.4(3) . . ?
C20 C21 C16 119.1(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.028 0.133 0.264 8.2 0.0 ?
2 -0.028 0.867 0.736 8.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.889
_oxdiff_exptl_absorpt_empirical_full_min 0.729
####################################################################### 
# 
# 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_k11101-jjw-c
_database_code_depnum_ccdc_archive 'CCDC 2233516'
loop_
_audit_author_name
_audit_author_address
'Mohana Reddy Mutra'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2022-12-30 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_audit_creation_date             2022-01-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C25 H26 I N O4 S2)'
_chemical_formula_sum            'C50 H52 I2 N2 O8 S4'
_chemical_formula_weight         1190.97
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5557(4)
_cell_length_b                   10.3154(5)
_cell_length_c                   29.9202(16)
_cell_angle_alpha                93.058(4)
_cell_angle_beta                 96.826(4)
_cell_angle_gamma                104.064(4)
_cell_volume                     2534.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4938
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      16.3850
_cell_measurement_theta_min      2.0350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24431
_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            white
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1503
_diffrn_reflns_av_unetI/netI     0.1325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            53142
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.043
_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 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00 100.00   0.50    0.50    --   10.60  82.00 150.00  234
  2  ω    -17.00 100.00   0.50    0.50    --   10.60  82.00-120.00  234
  3  ω    -17.00 100.00   0.50    0.50    --   10.60  82.00   0.00  234
  4  ω    -17.00 100.00   0.50    0.50    --   10.60  82.00  90.00  234
  5  ω    -79.00  38.00   0.50    0.50    --   10.60 -82.00-180.00  234
  6  ω    -79.00  36.00   0.50    0.50    --   10.60 -77.00  60.00  230
  7  ω    -20.00 100.00   0.50    0.50    --   10.60  57.00   0.00  240
  8  ω    -79.00 100.00   0.50    0.50    --   10.60  19.00-180.00  358
  9  ω    -17.00 100.00   0.50    0.50    --   10.60  82.00-150.00  234
 10  ω    -17.00 100.00   0.50    0.50    --   10.60  82.00 -60.00  234
 11  ω   -100.00 -22.00   0.50    0.50    --  -10.90 -82.00 -60.00  156
;
_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      0.0529030000
_diffrn_orient_matrix_UB_12      0.0421861000
_diffrn_orient_matrix_UB_13      0.0179090000
_diffrn_orient_matrix_UB_21      0.0306252000
_diffrn_orient_matrix_UB_22      0.0458367000
_diffrn_orient_matrix_UB_23      -0.0156199000
_diffrn_orient_matrix_UB_31      -0.0608739000
_diffrn_orient_matrix_UB_32      0.0343660000
_diffrn_orient_matrix_UB_33      0.0030846000
_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                5053
_reflns_number_total             8908
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.610
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         8908
_refine_ls_number_restraints     1998
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.0909
_refine_ls_restrained_S_all      0.936
_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)+(0.1083P)²+4.3531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2356
_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. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim N1 \\sim N2 \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim
O6 \\sim O7 \\sim O8 \\sim S1 \\sim S2 \\sim S3 \\sim S4 \\sim I1 \\sim I2
\\sim I3: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3.8A
3. Others
 Sof(I3)=1-FVAR(1)
 Sof(I2)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C27(H27A,H27B), C28(H28A,H28B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C30(H30), C31(H31), C33(H33),
  C34(H34), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45),
 C46(H46), C48(H48), C49(H49)
4.c Idealised Me refined as rotating group:
 C3(H3B,H3A,H3C), C10(H10A,H10B,H10C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C35(H35A,H35B,H35C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_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
I1 I 0.57642(8) 0.60497(7) 0.05986(2) 0.0451(3) Uani 1 1 d . U . . .
S1 S 0.1620(3) 0.3489(3) 0.04986(9) 0.0378(7) Uani 1 1 d . U . . .
S2 S 0.2811(3) 0.4162(3) 0.17508(8) 0.0352(6) Uani 1 1 d . U . . .
O1 O 0.1423(8) 0.4012(7) 0.0069(2) 0.0399(17) Uani 1 1 d . U . . .
O2 O 0.2778(8) 0.2701(7) 0.0589(2) 0.0410(16) Uani 1 1 d . U . . .
O3 O 0.1279(8) 0.3199(6) 0.1601(2) 0.0389(16) Uani 1 1 d . U . . .
O4 O 0.2822(8) 0.5211(6) 0.2088(2) 0.0371(15) Uani 1 1 d . U . . .
N1 N 0.2146(9) 0.4774(8) 0.0875(3) 0.0367(15) Uani 1 1 d . U . . .
C1 C 0.1088(12) 0.5716(10) 0.0891(3) 0.0401(17) Uani 1 1 d . U . . .
H1A H 0.028113 0.538913 0.108789 0.048 Uiso 1 1 calc R U . . .
H1B H 0.051253 0.569973 0.059073 0.048 Uiso 1 1 calc R U . . .
C2 C 0.1926(13) 0.7133(11) 0.1050(4) 0.049(2) Uani 1 1 d . U . . .
H2A H 0.279568 0.745281 0.087189 0.059 Uiso 1 1 calc R U . . .
H2B H 0.240861 0.717797 0.136280 0.059 Uiso 1 1 calc R U . . .
C3 C 0.0767(14) 0.8029(11) 0.1012(4) 0.056(3) Uani 1 1 d . U . . .
H3B H 0.134241 0.893162 0.112083 0.084 Uiso 1 1 calc R U . . .
H3A H -0.009173 0.771769 0.118996 0.084 Uiso 1 1 calc R U . . .
H3C H 0.031261 0.800757 0.070193 0.084 Uiso 1 1 calc R U . . .
C4 C -0.0316(12) 0.2531(10) 0.0573(3) 0.0372(17) Uani 1 1 d . U . . .
C5 C -0.1713(12) 0.2950(10) 0.0413(3) 0.0383(18) Uani 1 1 d . U . . .
H5 H -0.161256 0.375861 0.028261 0.046 Uiso 1 1 calc R U . . .
C6 C -0.3199(12) 0.2171(10) 0.0452(3) 0.038(2) Uani 1 1 d . U . . .
H6 H -0.411210 0.247237 0.035456 0.046 Uiso 1 1 calc R U . . .
C7 C -0.3409(13) 0.0945(11) 0.0629(3) 0.043(2) Uani 1 1 d . U . . .
C8 C -0.2020(12) 0.0528(11) 0.0786(3) 0.042(2) Uani 1 1 d . U . . .
H8 H -0.213069 -0.029691 0.090651 0.050 Uiso 1 1 calc R U . . .
C9 C -0.0488(13) 0.1324(10) 0.0763(3) 0.0414(18) Uani 1 1 d . U . . .
H9 H 0.042728 0.104862 0.087661 0.050 Uiso 1 1 calc R U . . .
C10 C -0.5095(13) 0.0041(11) 0.0644(3) 0.050(3) Uani 1 1 d . U . . .
H10A H -0.588162 0.056660 0.062094 0.075 Uiso 1 1 calc R U . . .
H10B H -0.511011 -0.037119 0.092442 0.075 Uiso 1 1 calc R U . . .
H10C H -0.535624 -0.064110 0.039702 0.075 Uiso 1 1 calc R U . . .
C11 C 0.3446(12) 0.4886(10) 0.1238(3) 0.0361(15) Uani 1 1 d . U . . .
C12 C 0.4976(12) 0.5489(10) 0.1219(3) 0.0380(15) Uani 1 1 d . U . . .
C13 C 0.6327(12) 0.5807(10) 0.1596(3) 0.0377(16) Uani 1 1 d . U . . .
C14 C 0.7615(12) 0.5185(10) 0.1619(3) 0.0383(15) Uani 1 1 d . U . . .
H14 H 0.763147 0.452885 0.139481 0.046 Uiso 1 1 calc R U . . .
C15 C 0.8866(12) 0.5554(11) 0.1976(3) 0.0396(18) Uani 1 1 d . U . . .
H15 H 0.970065 0.511770 0.199775 0.048 Uiso 1 1 calc R U . . .
C16 C 0.8885(13) 0.6540(10) 0.2293(3) 0.0435(19) Uani 1 1 d . U . . .
H16 H 0.975473 0.680293 0.252452 0.052 Uiso 1 1 calc R U . . .
C17 C 0.7639(12) 0.7155(11) 0.2278(3) 0.0417(18) Uani 1 1 d . U . . .
H17 H 0.764383 0.781181 0.250343 0.050 Uiso 1 1 calc R U . . .
C18 C 0.6364(12) 0.6801(10) 0.1926(3) 0.0375(17) Uani 1 1 d . U . . .
H18 H 0.553083 0.723891 0.191204 0.045 Uiso 1 1 calc R U . . .
C19 C 0.4274(12) 0.3305(10) 0.1936(3) 0.0362(16) Uani 1 1 d . U . . .
C20 C 0.4503(12) 0.2276(10) 0.1644(3) 0.0391(16) Uani 1 1 d . U . . .
H20 H 0.387266 0.203187 0.136270 0.047 Uiso 1 1 calc R U . . .
C21 C 0.5703(12) 0.1634(11) 0.1788(3) 0.0428(19) Uani 1 1 d . U . . .
H21 H 0.585544 0.094357 0.159839 0.051 Uiso 1 1 calc R U . . .
C22 C 0.6685(12) 0.1977(10) 0.2203(3) 0.0395(19) Uani 1 1 d . U . . .
C23 C 0.6397(12) 0.3014(10) 0.2479(3) 0.0401(17) Uani 1 1 d . U . . .
H23 H 0.701936 0.325576 0.276161 0.048 Uiso 1 1 calc R U . . .
C24 C 0.5240(12) 0.3685(10) 0.2351(3) 0.0372(15) Uani 1 1 d . U . . .
H24 H 0.510263 0.438295 0.254016 0.045 Uiso 1 1 calc R U . . .
C25 C 0.7956(14) 0.1297(12) 0.2339(4) 0.053(3) Uani 1 1 d . U . . .
H25A H 0.884690 0.158717 0.217053 0.079 Uiso 1 1 calc R U . . .
H25B H 0.752401 0.034493 0.227975 0.079 Uiso 1 1 calc R U . . .
H25C H 0.833027 0.151153 0.265581 0.079 Uiso 1 1 calc R U . . .
S3 S 0.6340(3) 0.4991(3) 0.37853(9) 0.0391(7) Uani 1 1 d . U . . .
S4 S 0.7108(3) 0.8698(3) 0.36649(9) 0.0387(7) Uani 1 1 d . U . . .
O5 O 0.5476(8) 0.5270(7) 0.3378(2) 0.0445(17) Uani 1 1 d . U . . .
O6 O 0.5538(8) 0.3953(7) 0.4036(2) 0.0448(17) Uani 1 1 d . U . . .
O7 O 0.8124(8) 0.8063(6) 0.3425(2) 0.0381(16) Uani 1 1 d . U . . .
O8 O 0.7850(8) 0.9921(7) 0.3949(2) 0.0426(17) Uani 1 1 d . U . . .
N2 N 0.6947(10) 0.6423(8) 0.4102(3) 0.0397(15) Uani 1 1 d . U . . .
C26 C 1.0160(15) 0.7651(13) 0.5134(4) 0.067(4) Uani 1 1 d . U . . .
H26A H 1.044083 0.680535 0.514335 0.100 Uiso 1 1 calc R U . . .
H26B H 0.955730 0.776476 0.537759 0.100 Uiso 1 1 calc R U . . .
H26C H 1.113487 0.836367 0.516322 0.100 Uiso 1 1 calc R U . . .
C27 C 0.9143(14) 0.7679(11) 0.4693(4) 0.053(2) Uani 1 1 d . U . . .
H27A H 0.864773 0.842805 0.471528 0.063 Uiso 1 1 calc R U . . .
H27B H 0.984759 0.783664 0.445992 0.063 Uiso 1 1 calc R U . . .
C28 C 0.7856(13) 0.6449(10) 0.4554(3) 0.0425(18) Uani 1 1 d . U . . .
H28A H 0.709485 0.633742 0.477328 0.051 Uiso 1 1 calc R U . . .
H28B H 0.833951 0.569106 0.455932 0.051 Uiso 1 1 calc R U . . .
C29 C 0.8102(13) 0.4576(10) 0.3663(3) 0.0380(17) Uani 1 1 d . U . . .
C30 C 0.9173(12) 0.5353(11) 0.3402(3) 0.0409(17) Uani 1 1 d . U . . .
H30 H 0.904480 0.618986 0.332970 0.049 Uiso 1 1 calc R U . . .
C31 C 1.0398(13) 0.4890(10) 0.3255(3) 0.0414(19) Uani 1 1 d . U . . .
H31 H 1.110428 0.542634 0.308640 0.050 Uiso 1 1 calc R U . . .
C32 C 1.0620(13) 0.3661(10) 0.3348(3) 0.040(2) Uani 1 1 d . U . . .
C33 C 0.9620(13) 0.2901(11) 0.3626(3) 0.042(2) Uani 1 1 d . U . . .
H33 H 0.978683 0.208131 0.370623 0.050 Uiso 1 1 calc R U . . .
C34 C 0.8386(13) 0.3365(10) 0.3782(3) 0.0394(18) Uani 1 1 d . U . . .
H34 H 0.773313 0.285693 0.396927 0.047 Uiso 1 1 calc R U . . .
C35 C 1.1884(14) 0.3099(11) 0.3163(4) 0.054(3) Uani 1 1 d . U . . .
H35A H 1.286512 0.332918 0.337476 0.081 Uiso 1 1 calc R U . . .
H35B H 1.209981 0.346575 0.288226 0.081 Uiso 1 1 calc R U . . .
H35C H 1.150158 0.214091 0.311434 0.081 Uiso 1 1 calc R U . . .
C36 C 0.6099(13) 0.7452(10) 0.4021(3) 0.0376(16) Uani 1 1 d . U . . .
C37 C 0.4758(13) 0.7577(10) 0.4181(3) 0.0413(16) Uani 1 1 d . U . . .
C38 C 0.4097(12) 0.8742(10) 0.4172(3) 0.0389(16) Uani 1 1 d . U . . .
C39 C 0.4956(13) 0.9932(10) 0.4414(3) 0.0400(17) Uani 1 1 d . U . . .
H39 H 0.594838 0.996201 0.458480 0.048 Uiso 1 1 calc R U . . .
C40 C 0.4382(13) 1.1094(11) 0.4411(3) 0.0429(19) Uani 1 1 d . U . . .
H40 H 0.498415 1.188663 0.457426 0.052 Uiso 1 1 calc R U . . .
C41 C 0.2861(13) 1.1028(11) 0.4154(3) 0.045(2) Uani 1 1 d . U . . .
H41 H 0.245751 1.178685 0.414422 0.054 Uiso 1 1 calc R U . . .
C42 C 0.1972(13) 0.9836(10) 0.3916(3) 0.0415(18) Uani 1 1 d . U . . .
H42 H 0.097708 0.980374 0.374694 0.050 Uiso 1 1 calc R U . . .
C43 C 0.2544(13) 0.8700(11) 0.3928(3) 0.0414(17) Uani 1 1 d . U . . .
H43 H 0.191474 0.789949 0.377576 0.050 Uiso 1 1 calc R U . . .
C44 C 0.5554(12) 0.8978(10) 0.3271(3) 0.0369(16) Uani 1 1 d . U . . .
C45 C 0.5261(13) 1.0262(10) 0.3274(3) 0.0412(16) Uani 1 1 d . U . . .
H45 H 0.583307 1.094179 0.349233 0.049 Uiso 1 1 calc R U . . .
C46 C 0.4110(12) 1.0487(10) 0.2948(3) 0.0403(18) Uani 1 1 d . U . . .
H46 H 0.394822 1.134448 0.293621 0.048 Uiso 1 1 calc R U . . .
C47 C 0.3180(12) 0.9466(10) 0.2635(3) 0.0374(19) Uani 1 1 d . U . . .
C48 C 0.3482(12) 0.8213(10) 0.2646(3) 0.041(2) Uani 1 1 d . U . . .
H48 H 0.286153 0.752136 0.243850 0.049 Uiso 1 1 calc R U . . .
C49 C 0.4657(12) 0.7959(11) 0.2948(3) 0.0400(16) Uani 1 1 d . U . . .
H49 H 0.486305 0.711396 0.294158 0.048 Uiso 1 1 calc R U . . .
C50 C 0.1875(13) 0.9759(11) 0.2289(4) 0.053(3) Uani 1 1 d . U . . .
H50A H 0.085193 0.956287 0.240541 0.079 Uiso 1 1 calc R U . . .
H50B H 0.178077 0.920987 0.201325 0.079 Uiso 1 1 calc R U . . .
H50C H 0.217222 1.068758 0.223205 0.079 Uiso 1 1 calc R U . . .
I2 I 0.3396(10) 0.5978(6) 0.4505(3) 0.0473(10) Uani 0.88(4) 1 d . U P A 1
I3 I 0.371(4) 0.613(3) 0.4600(13) 0.051(3) Uani 0.12(4) 1 d . U P A 2


_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 C12 2.110(10) . ?
S1 O1 1.426(7) . ?
S1 O2 1.437(7) . ?
S1 N1 1.631(8) . ?
S1 C4 1.756(10) . ?
S2 O3 1.444(6) . ?
S2 O4 1.438(7) . ?
S2 C11 1.825(10) . ?
S2 C19 1.755(10) . ?
N1 C1 1.483(12) . ?
N1 C11 1.437(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.487(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.511(14) . ?
C3 H3B 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.407(13) . ?
C4 C9 1.379(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.350(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.378(14) . ?
C7 C8 1.398(14) . ?
C7 C10 1.522(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(13) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.316(13) . ?
C12 C13 1.478(13) . ?
C13 C14 1.401(13) . ?
C13 C18 1.375(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.349(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.364(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.404(14) . ?
C19 C24 1.390(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(13) . ?
C22 C23 1.403(14) . ?
C22 C25 1.461(14) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(13) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
S3 O5 1.428(7) . ?
S3 O6 1.425(7) . ?
S3 N2 1.646(9) . ?
S3 C29 1.737(11) . ?
S4 O7 1.441(7) . ?
S4 O8 1.444(7) . ?
S4 C36 1.831(10) . ?
S4 C44 1.758(10) . ?
N2 C28 1.473(12) . ?
N2 C36 1.440(13) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C27 1.497(14) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.467(13) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.403(13) . ?
C29 C34 1.386(13) . ?
C30 H30 0.9300 . ?
C30 C31 1.361(14) . ?
C31 H31 0.9300 . ?
C31 C32 1.366(14) . ?
C32 C33 1.397(14) . ?
C32 C35 1.490(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(14) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.326(14) . ?
C37 C38 1.447(14) . ?
C37 I2 2.128(11) . ?
C37 I3 2.10(3) . ?
C38 C39 1.383(13) . ?
C38 C43 1.427(14) . ?
C39 H39 0.9300 . ?
C39 C40 1.401(14) . ?
C40 H40 0.9300 . ?
C40 C41 1.416(14) . ?
C41 H41 0.9300 . ?
C41 C42 1.385(14) . ?
C42 H42 0.9300 . ?
C42 C43 1.376(14) . ?
C43 H43 0.9300 . ?
C44 C45 1.406(14) . ?
C44 C49 1.397(13) . ?
C45 H45 0.9300 . ?
C45 C46 1.373(14) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(13) . ?
C47 C48 1.380(14) . ?
C47 C50 1.527(14) . ?
C48 H48 0.9300 . ?
C48 C49 1.355(13) . ?
C49 H49 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 120.0(4) . . ?
O1 S1 N1 106.6(4) . . ?
O1 S1 C4 105.9(4) . . ?
O2 S1 N1 106.7(4) . . ?
O2 S1 C4 108.8(5) . . ?
N1 S1 C4 108.5(4) . . ?
O3 S2 C11 104.7(4) . . ?
O3 S2 C19 109.1(4) . . ?
O4 S2 O3 117.4(4) . . ?
O4 S2 C11 110.0(4) . . ?
O4 S2 C19 109.7(4) . . ?
C19 S2 C11 105.2(5) . . ?
C1 N1 S1 119.1(6) . . ?
C11 N1 S1 121.2(7) . . ?
C11 N1 C1 118.8(8) . . ?
N1 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
N1 C1 C2 115.9(8) . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C1 C2 C3 111.6(9) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3B C3 H3A 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
C5 C4 S1 120.1(8) . . ?
C9 C4 S1 120.4(8) . . ?
C9 C4 C5 119.4(9) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(10) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.2(10) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C8 118.0(10) . . ?
C6 C7 C10 121.6(10) . . ?
C8 C7 C10 120.4(10) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(10) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 H9 120.1 . . ?
C8 C9 C4 119.9(10) . . ?
C8 C9 H9 120.1 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 S2 114.6(7) . . ?
C12 C11 S2 121.1(8) . . ?
C12 C11 N1 124.2(9) . . ?
C11 C12 I1 120.8(8) . . ?
C11 C12 C13 126.9(9) . . ?
C13 C12 I1 112.3(7) . . ?
C14 C13 C12 122.4(9) . . ?
C18 C13 C12 118.8(10) . . ?
C18 C13 C14 118.7(9) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(10) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(11) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(10) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(10) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.3(10) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 S2 118.4(7) . . ?
C24 C19 S2 120.6(8) . . ?
C24 C19 C20 120.8(10) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 117.9(10) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 H21 118.5 . . ?
C22 C21 C20 122.9(10) . . ?
C22 C21 H21 118.5 . . ?
C21 C22 C23 116.5(10) . . ?
C21 C22 C25 121.3(10) . . ?
C23 C22 C25 122.2(9) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 C22 122.9(10) . . ?
C24 C23 H23 118.6 . . ?
C19 C24 H24 120.5 . . ?
C23 C24 C19 119.0(10) . . ?
C23 C24 H24 120.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 S3 N2 105.9(4) . . ?
O5 S3 C29 109.0(5) . . ?
O6 S3 O5 118.6(4) . . ?
O6 S3 N2 110.5(4) . . ?
O6 S3 C29 106.4(5) . . ?
N2 S3 C29 105.8(5) . . ?
O7 S4 O8 118.9(4) . . ?
O7 S4 C36 106.2(4) . . ?
O7 S4 C44 108.2(4) . . ?
O8 S4 C36 107.8(4) . . ?
O8 S4 C44 109.0(5) . . ?
C44 S4 C36 105.9(5) . . ?
C28 N2 S3 118.7(7) . . ?
C36 N2 S3 119.0(7) . . ?
C36 N2 C28 118.1(8) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C26 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 C26 114.4(9) . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
N2 C28 H28A 108.6 . . ?
N2 C28 H28B 108.6 . . ?
C27 C28 N2 114.6(8) . . ?
C27 C28 H28A 108.6 . . ?
C27 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 S3 122.4(8) . . ?
C34 C29 S3 119.4(8) . . ?
C34 C29 C30 117.8(10) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(10) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.8(10) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C33 118.6(10) . . ?
C31 C32 C35 122.5(10) . . ?
C33 C32 C35 118.9(10) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(10) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 121.0(10) . . ?
C33 C34 H34 119.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 S4 112.5(7) . . ?
C37 C36 S4 120.3(8) . . ?
C37 C36 N2 127.2(9) . . ?
C36 C37 C38 126.5(10) . . ?
C36 C37 I2 119.8(8) . . ?
C36 C37 I3 117.8(12) . . ?
C38 C37 I2 113.8(8) . . ?
C38 C37 I3 114.6(12) . . ?
C39 C38 C37 120.0(10) . . ?
C39 C38 C43 118.0(10) . . ?
C43 C38 C37 122.0(9) . . ?
C38 C39 H39 118.9 . . ?
C38 C39 C40 122.2(10) . . ?
C40 C39 H39 118.9 . . ?
C39 C40 H40 120.9 . . ?
C39 C40 C41 118.2(10) . . ?
C41 C40 H40 120.9 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(11) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(11) . . ?
C43 C42 H42 119.6 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.5(10) . . ?
C42 C43 H43 119.8 . . ?
C45 C44 S4 119.0(8) . . ?
C49 C44 S4 120.8(8) . . ?
C49 C44 C45 120.1(10) . . ?
C44 C45 H45 120.8 . . ?
C46 C45 C44 118.3(10) . . ?
C46 C45 H45 120.8 . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.7(10) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 C50 119.6(10) . . ?
C48 C47 C46 118.4(10) . . ?
C48 C47 C50 122.0(9) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 C47 122.0(10) . . ?
C49 C48 H48 119.0 . . ?
C44 C49 H49 120.3 . . ?
C48 C49 C44 119.4(10) . . ?
C48 C49 H49 120.3 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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 C12 C13 C14 -65.1(11) . . . . ?
I1 C12 C13 C18 111.3(9) . . . . ?
S1 N1 C1 C2 -149.7(8) . . . . ?
S1 N1 C11 S2 -90.9(8) . . . . ?
S1 N1 C11 C12 91.0(12) . . . . ?
S1 C4 C5 C6 176.6(8) . . . . ?
S1 C4 C9 C8 -174.6(8) . . . . ?
S2 C11 C12 I1 170.3(5) . . . . ?
S2 C11 C12 C13 -7.3(16) . . . . ?
S2 C19 C20 C21 177.9(8) . . . . ?
S2 C19 C24 C23 -178.4(7) . . . . ?
O1 S1 N1 C1 55.8(8) . . . . ?
O1 S1 N1 C11 -135.0(7) . . . . ?
O1 S1 C4 C5 -36.2(9) . . . . ?
O1 S1 C4 C9 140.0(8) . . . . ?
O2 S1 N1 C1 -174.9(7) . . . . ?
O2 S1 N1 C11 -5.7(8) . . . . ?
O2 S1 C4 C5 -166.4(8) . . . . ?
O2 S1 C4 C9 9.8(10) . . . . ?
O3 S2 C11 N1 22.6(8) . . . . ?
O3 S2 C11 C12 -159.3(9) . . . . ?
O3 S2 C19 C20 52.9(9) . . . . ?
O3 S2 C19 C24 -130.4(8) . . . . ?
O4 S2 C11 N1 -104.5(7) . . . . ?
O4 S2 C11 C12 73.7(10) . . . . ?
O4 S2 C19 C20 -177.3(7) . . . . ?
O4 S2 C19 C24 -0.6(9) . . . . ?
N1 S1 C4 C5 77.9(9) . . . . ?
N1 S1 C4 C9 -105.9(9) . . . . ?
N1 C1 C2 C3 174.7(9) . . . . ?
N1 C11 C12 I1 -11.7(15) . . . . ?
N1 C11 C12 C13 170.7(9) . . . . ?
C1 N1 C11 S2 78.3(10) . . . . ?
C1 N1 C11 C12 -99.8(12) . . . . ?
C4 S1 N1 C1 -57.8(8) . . . . ?
C4 S1 N1 C11 111.4(8) . . . . ?
C4 C5 C6 C7 -2.2(15) . . . . ?
C5 C4 C9 C8 1.6(15) . . . . ?
C5 C6 C7 C8 1.9(15) . . . . ?
C5 C6 C7 C10 -176.3(10) . . . . ?
C6 C7 C8 C9 0.2(15) . . . . ?
C7 C8 C9 C4 -1.9(16) . . . . ?
C9 C4 C5 C6 0.4(15) . . . . ?
C10 C7 C8 C9 178.4(9) . . . . ?
C11 S2 C19 C20 -59.0(9) . . . . ?
C11 S2 C19 C24 117.7(8) . . . . ?
C11 N1 C1 C2 40.8(13) . . . . ?
C11 C12 C13 C14 112.6(13) . . . . ?
C11 C12 C13 C18 -70.9(14) . . . . ?
C12 C13 C14 C15 178.3(9) . . . . ?
C12 C13 C18 C17 -178.0(9) . . . . ?
C13 C14 C15 C16 -2.5(15) . . . . ?
C14 C13 C18 C17 -1.5(15) . . . . ?
C14 C15 C16 C17 2.7(15) . . . . ?
C15 C16 C17 C18 -2.2(15) . . . . ?
C16 C17 C18 C13 1.6(15) . . . . ?
C18 C13 C14 C15 1.9(15) . . . . ?
C19 S2 C11 N1 137.5(7) . . . . ?
C19 S2 C11 C12 -44.3(10) . . . . ?
C19 C20 C21 C22 -0.7(15) . . . . ?
C20 C19 C24 C23 -1.7(14) . . . . ?
C20 C21 C22 C23 0.7(15) . . . . ?
C20 C21 C22 C25 -178.7(10) . . . . ?
C21 C22 C23 C24 -1.2(15) . . . . ?
C22 C23 C24 C19 1.7(15) . . . . ?
C24 C19 C20 C21 1.2(15) . . . . ?
C25 C22 C23 C24 178.2(10) . . . . ?
S3 N2 C28 C27 143.9(9) . . . . ?
S3 N2 C36 S4 -96.9(7) . . . . ?
S3 N2 C36 C37 84.7(12) . . . . ?
S3 C29 C30 C31 -169.8(8) . . . . ?
S3 C29 C34 C33 169.2(8) . . . . ?
S4 C36 C37 C38 -11.3(15) . . . . ?
S4 C36 C37 I2 170.4(6) . . . . ?
S4 C36 C37 I3 -178.4(14) . . . . ?
S4 C44 C45 C46 176.2(8) . . . . ?
S4 C44 C49 C48 -179.1(8) . . . . ?
O5 S3 N2 C28 178.7(7) . . . . ?
O5 S3 N2 C36 22.4(8) . . . . ?
O5 S3 C29 C30 48.5(9) . . . . ?
O5 S3 C29 C34 -124.3(8) . . . . ?
O6 S3 N2 C28 49.2(9) . . . . ?
O6 S3 N2 C36 -107.2(8) . . . . ?
O6 S3 C29 C30 177.5(8) . . . . ?
O6 S3 C29 C34 4.7(9) . . . . ?
O7 S4 C36 N2 21.1(8) . . . . ?
O7 S4 C36 C37 -160.5(8) . . . . ?
O7 S4 C44 C45 -129.7(8) . . . . ?
O7 S4 C44 C49 48.1(9) . . . . ?
O8 S4 C36 N2 -107.4(7) . . . . ?
O8 S4 C36 C37 71.1(9) . . . . ?
O8 S4 C44 C45 1.0(9) . . . . ?
O8 S4 C44 C49 178.8(8) . . . . ?
N2 S3 C29 C30 -65.0(9) . . . . ?
N2 S3 C29 C34 122.3(8) . . . . ?
N2 C36 C37 C38 167.0(10) . . . . ?
N2 C36 C37 I2 -11.3(15) . . . . ?
N2 C36 C37 I3 -0.2(19) . . . . ?
C26 C27 C28 N2 -174.7(10) . . . . ?
C28 N2 C36 S4 106.6(8) . . . . ?
C28 N2 C36 C37 -71.8(13) . . . . ?
C29 S3 N2 C28 -65.6(8) . . . . ?
C29 S3 N2 C36 138.0(8) . . . . ?
C29 C30 C31 C32 0.9(15) . . . . ?
C30 C29 C34 C33 -3.9(14) . . . . ?
C30 C31 C32 C33 -4.1(15) . . . . ?
C30 C31 C32 C35 175.7(10) . . . . ?
C31 C32 C33 C34 3.3(15) . . . . ?
C32 C33 C34 C29 0.7(15) . . . . ?
C34 C29 C30 C31 3.1(14) . . . . ?
C35 C32 C33 C34 -176.6(9) . . . . ?
C36 S4 C44 C45 116.7(8) . . . . ?
C36 S4 C44 C49 -65.5(9) . . . . ?
C36 N2 C28 C27 -59.5(13) . . . . ?
C36 C37 C38 C39 -65.0(15) . . . . ?
C36 C37 C38 C43 116.9(12) . . . . ?
C37 C38 C39 C40 179.1(9) . . . . ?
C37 C38 C43 C42 -178.3(9) . . . . ?
C38 C39 C40 C41 0.7(15) . . . . ?
C39 C38 C43 C42 3.6(14) . . . . ?
C39 C40 C41 C42 0.6(15) . . . . ?
C40 C41 C42 C43 0.3(15) . . . . ?
C41 C42 C43 C38 -2.4(15) . . . . ?
C43 C38 C39 C40 -2.7(15) . . . . ?
C44 S4 C36 N2 136.0(7) . . . . ?
C44 S4 C36 C37 -45.5(10) . . . . ?
C44 C45 C46 C47 3.6(15) . . . . ?
C45 C44 C49 C48 -1.3(15) . . . . ?
C45 C46 C47 C48 -2.7(15) . . . . ?
C45 C46 C47 C50 177.9(9) . . . . ?
C46 C47 C48 C49 -0.4(15) . . . . ?
C47 C48 C49 C44 2.3(15) . . . . ?
C49 C44 C45 C46 -1.6(14) . . . . ?
C50 C47 C48 C49 179.0(10) . . . . ?
I2 C37 C38 C39 113.4(10) . . . . ?
I2 C37 C38 C43 -64.7(12) . . . . ?
I3 C37 C38 C39 102.5(16) . . . . ?
I3 C37 C38 C43 -75.6(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 25.3 0.0 ?
2 -0.134 -0.078 0.164 9.8 0.0 ?
3 0.000 0.019 0.306 7.3 0.0 ?
4 0.000 -0.019 0.694 7.3 0.0 ?
5 0.134 0.078 0.836 9.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.450
_oxdiff_exptl_absorpt_empirical_full_min 0.627
