# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
# 
#######################################################################

data_froam04
_database_code_depnum_ccdc_archive 'CCDC 2240473'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2023-04-21 downloaded from the CCDC.
;

_vrf_PLAT007_froam04             
;
PROBLEM: _G Number of Unrefined Donor-H Atoms .............. 2 
RESPONSE: The H atoms were unable to be refined well. They were
placed in positions resonable for hydrogen-bonding and then
given riding models.
;

_vrf_PLAT870_froam04             
;
PROBLEM: _G ALERTS Related to Twinning Effects Suppressed! 
RESPONSE: The intensity data were scaled and reduced according
to non-merohedral twin law [ -1 0 0 / 0 1 0 / 0 0.48 -1 ],
a 180 degree rotation around direct lattice [010]. There were
4582 unique isolated reflections in the first component, 4594
unique isolated reflections in the second component, and 4751
unique overlapping reflections. Without twin modeling, R1
(strong data) refined to 0.089. The mass ratio of components
refined to 0.759(1):0.241(1).
;

_vrf_PLAT931_froam04             
;
PROBLEM: _G CIFcalcFCF  Twin Law ( 0 4 1) Est.d BASF .. 0.30 
RESPONSE: The intensity data were scaled and reduced according
to non-merohedral twin law [ -1 0 0 / 0 1 0 / 0 0.48 -1 ],
a 180 degree rotation around direct lattice [010]. There were
4582 unique isolated reflections in the first component, 4594
unique isolated reflections in the second component, and 4751
unique overlapping reflections. Without twin modeling, R1
(strong data) refined to 0.089. The mass ratio of components
refined to 0.759(1):0.241(1).
;

_audit_creation_date             2022-11-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H22 I N O3 S'
_chemical_formula_sum            'C21 H22 I N O3 S'
_chemical_formula_weight         495.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.9449(2)
_cell_length_b                   13.1560(5)
_cell_length_c                   14.6317(6)
_cell_angle_alpha                77.386(3)
_cell_angle_beta                 82.198(3)
_cell_angle_gamma                89.881(2)
_cell_volume                     2036.12(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17099
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.0350
_cell_measurement_theta_min      3.4510
_shelx_estimated_absorpt_T_max   0.784
_shelx_estimated_absorpt_T_min   0.329
_exptl_absorpt_coefficient_mu    13.488
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.019
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            60921
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.720
_diffrn_reflns_theta_min         3.444
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -31.00   0.50    1.92    --  -47.31 -62.00-162.00  176
  2  ω    -64.00  25.00   0.50    1.92    --  -47.31  62.00 -24.00  178
  3  ω    -24.00  64.00   0.50    1.92    --   47.31 -62.00-162.00  176
  4  ω     31.00 120.00   0.50    1.92    --   47.31  62.00 -24.00  178
  5  ω    -86.00 -13.00   0.50    1.92    --  -47.31 125.00-120.00  146
  6  ω    -14.00  28.00   0.50    1.92    --  -47.31  19.00-120.00   84
  7  ω    -38.00  26.00   0.50    1.92    --  -47.31  38.00 -60.00  128
  8  ω    -27.00  18.00   0.50    1.92    --   47.31 -19.00 -90.00   90
  9  ω    -27.00  18.00   0.50    1.92    --   47.31 -19.00  30.00   90
 10  ω     -1.00  80.00   0.50    1.92    --   47.31 -99.00 -60.00  162
 11  ω     34.00  93.00   0.50    1.92    --   47.31-125.00-150.00  118
 12  ω     33.00 120.00   0.50    1.92    --   47.31  57.00 -90.00  174
 13  ω     25.00 105.00   0.50    1.92    --   47.31  77.00 150.00  160
 14  ω     25.00 120.00   0.50    1.92    --   47.31  77.00  60.00  190
 15  ω    -74.00 -19.00   0.50    7.66    --  -91.75  62.00 -24.00  110
 16  ω   -163.00 -75.00   0.50    7.66    --  -91.75 -62.00-162.00  176
 17  ω    -47.00 -20.00   0.50    7.66    --  -91.75  45.00-180.00   54
 18  ω    -85.00 -22.00   0.50    7.66    --  -91.75 125.00 -90.00  126
 19  ω    -72.00 -19.00   0.50    7.66    --  -91.75  61.00 150.00  106
 20  ω    -47.00 -20.00   0.50    7.66    --  -91.75  45.00  90.00   54
 21  ω    -47.00 -20.00   0.50    7.66    --  -91.75  45.00 -30.00   54
 22  ω     97.00 178.00   0.50    7.66    --  113.25  62.00 -24.00  162
 23  ω     42.00  78.00   0.50    7.66    --  113.25 -62.00-162.00   72
 24  ω     42.00 106.00   0.50    7.66    --  113.25 -94.00-120.00  128
 25  ω    101.00 178.00   0.50    7.66    --  113.25  30.00 -60.00  154
 26  ω     42.00 106.00   0.50    7.66    --  113.25 -94.00-150.00  128
 27  ω    100.00 178.00   0.50    7.66    --  113.25  15.00  60.00  156
 28  ω     42.00 106.00   0.50    7.66    --  113.25 -94.00 -30.00  128
 29  ω     42.00 106.00   0.50    7.66    --  113.25 -94.00 120.00  128
 30  ω     42.00  76.00   0.50    7.66    --  113.25 -61.00 -30.00   68
 31  ω     42.00 106.00   0.50    7.66    --  113.25 -94.00-180.00  128
 32  ω     42.00 106.00   0.50    7.66    --  113.25 -94.00 -60.00  128
 33  ω     97.00 178.00   0.50    7.66    --  113.25  61.00-150.00  162
 34  ω     42.00  76.00   0.50    7.66    --  113.25 -61.00  90.00   68
 35  ω    101.00 178.00   0.50    7.66    --  113.25  30.00 120.00  154
 36  ω    101.00 178.00   0.50    7.66    --  113.25  45.00-180.00  154
 37  ω     42.00 106.00   0.50    7.66    --  113.25 -94.00  60.00  128
 38  ω    101.00 178.00   0.50    7.66    --  113.25  45.00   0.00  154
 39  ω     42.00  76.00   0.50    7.66    --  113.25 -61.00   0.00   68
 40  ω     42.00 106.00   0.50    7.66    --  113.25 -94.00  90.00  128
 41  ω     42.00 106.00   0.50    7.66    --  113.25 -94.00 -90.00  128
 42  ω    101.00 178.00   0.50    7.66    --  113.25  45.00  60.00  154
 43  ω     44.00 111.00   0.50    7.66    --  113.25-125.00-180.00  134
 44  ω     43.00 106.00   0.50    7.66    --  113.25-102.00 170.18  126
 45  ω     42.00 106.00   0.50    7.66    --  113.25 -94.00  30.00  128
 46  ω     97.00 178.00   0.50    7.66    --  113.25  61.00-120.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1378929000
_diffrn_orient_matrix_UB_12      -0.0208452000
_diffrn_orient_matrix_UB_13      0.0043858000
_diffrn_orient_matrix_UB_21      -0.0020313000
_diffrn_orient_matrix_UB_22      0.0610038000
_diffrn_orient_matrix_UB_23      0.0788156000
_diffrn_orient_matrix_UB_31      -0.0344727000
_diffrn_orient_matrix_UB_32      -0.1012476000
_diffrn_orient_matrix_UB_33      0.0750782000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10953
_reflns_number_total             13917
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         2.278
_refine_diff_density_min         -1.940
_refine_diff_density_rms         0.172
_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     492
_refine_ls_number_reflns         13917
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0655
_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)+(0.1270P)²+3.1279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.1963
_refine_special_details          
;
The intensity data were scaled and reduced according to
non-merohedral twin law [ -1 0 0 / 0 1 0 / 0 0.48 -1 ],
a 180 degree rotation around direct lattice [010]. There were
4582 unique isolated reflections in the first component, 4594
unique isolated reflections in the second component, and 4751
unique overlapping reflections. Without twin modeling, R1
(strong data) refined to 0.089. The mass ratio of components
refined to 0.759(1):0.241(1).
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7586(10)
 0.2414(10)
2. 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, All O(H) groups
3.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C26(H26), C3(H3), C4(H4), C5(H5)
3.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B)
3.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36),
 C37(H37), C38(H38), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17)
3.d Idealised Me refined as rotating group:
 C42(H42A,H42C,H42B), C21(H21A,H21B,H21C)
3.e Idealised tetrahedral OH refined as rotating group:
 O4(H4A), O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
I2 I 0.90232(5) 0.46645(4) 0.40073(4) 0.03896(16) Uani 1 1 d . . . . .
S2 S 0.95020(15) 0.13106(14) 0.40654(13) 0.0284(3) Uani 1 1 d . . . . .
N2 N 0.9126(5) 0.2315(5) 0.3269(4) 0.0292(12) Uani 1 1 d . . . . .
O4 O 0.6673(6) 0.5525(5) 0.0294(5) 0.0461(14) Uani 1 1 d . . . . .
H4A H 0.656626 0.504249 0.001700 0.069 Uiso 1 1 calc R U . . .
O5 O 1.0764(5) 0.1103(4) 0.3759(4) 0.0339(11) Uani 1 1 d . . . . .
O6 O 0.9203(5) 0.1573(5) 0.4962(4) 0.0377(12) Uani 1 1 d . . . . .
C22 C 0.7870(6) 0.2758(6) 0.3450(6) 0.0280(14) Uani 1 1 d . . . . .
H22 H 0.743216 0.243689 0.409425 0.034 Uiso 1 1 calc R U . . .
C23 C 0.7924(6) 0.3922(6) 0.3268(5) 0.0288(14) Uani 1 1 d . . . . .
C24 C 0.7243(6) 0.4415(6) 0.2624(6) 0.0306(15) Uani 1 1 d . . . . .
C25 C 0.6515(6) 0.3625(5) 0.2277(6) 0.0302(15) Uani 1 1 d . . . . .
H25 H 0.665265 0.378749 0.157039 0.036 Uiso 1 1 calc R U . . .
C26 C 0.7141(6) 0.2584(5) 0.2651(5) 0.0276(14) Uani 1 1 d . . . . .
H26 H 0.653080 0.198756 0.287496 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5147(6) 0.3623(6) 0.2613(6) 0.0326(16) Uani 1 1 d . . . . .
C28 C 0.4679(8) 0.3745(7) 0.3511(7) 0.0438(19) Uani 1 1 d . . . . .
H28 H 0.522769 0.383806 0.393905 0.053 Uiso 1 1 calc R U . . .
C29 C 0.3397(9) 0.3731(7) 0.3792(8) 0.053(3) Uani 1 1 d . . . . .
H29 H 0.307366 0.382301 0.440388 0.064 Uiso 1 1 calc R U . . .
C30 C 0.2604(9) 0.3581(7) 0.3156(10) 0.056(3) Uani 1 1 d . . . . .
H30 H 0.173722 0.355797 0.334217 0.067 Uiso 1 1 calc R U . . .
C31 C 0.3062(8) 0.3468(7) 0.2273(9) 0.052(3) Uani 1 1 d . . . . .
H31 H 0.251600 0.337587 0.184364 0.063 Uiso 1 1 calc R U . . .
C32 C 0.4326(8) 0.3487(6) 0.2001(7) 0.0412(19) Uani 1 1 d . . . . .
H32 H 0.463702 0.340506 0.138364 0.049 Uiso 1 1 calc R U . . .
C33 C 0.9278(6) 0.2218(5) 0.2305(5) 0.0273(14) Uani 1 1 d . . . . .
C34 C 0.8173(6) 0.2366(5) 0.1924(5) 0.0284(14) Uani 1 1 d . . . . .
C35 C 0.8158(7) 0.2340(6) 0.0991(5) 0.0330(15) Uani 1 1 d . . . . .
H35 H 0.741148 0.244216 0.072312 0.040 Uiso 1 1 calc R U . . .
C36 C 0.9251(8) 0.2162(6) 0.0439(6) 0.0377(17) Uani 1 1 d . . . . .
H36 H 0.924752 0.213462 -0.020386 0.045 Uiso 1 1 calc R U . . .
C37 C 1.0341(8) 0.2024(6) 0.0834(6) 0.0364(16) Uani 1 1 d . . . . .
H37 H 1.108047 0.191722 0.044959 0.044 Uiso 1 1 calc R U . . .
C38 C 1.0376(6) 0.2039(5) 0.1764(5) 0.0297(14) Uani 1 1 d . . . . .
H38 H 1.112228 0.193036 0.203157 0.036 Uiso 1 1 calc R U . . .
C39 C 0.7107(7) 0.5562(6) 0.2258(6) 0.0370(17) Uani 1 1 d . . . . .
H39A H 0.726991 0.593381 0.275086 0.044 Uiso 1 1 calc R U . . .
H39B H 0.624359 0.568991 0.214229 0.044 Uiso 1 1 calc R U . . .
C40 C 0.7980(8) 0.6021(6) 0.1336(7) 0.0423(19) Uani 1 1 d . . . . .
H40A H 0.780049 0.676729 0.112971 0.051 Uiso 1 1 calc R U . . .
H40B H 0.883899 0.598088 0.148008 0.051 Uiso 1 1 calc R U . . .
C41 C 0.7902(8) 0.5503(7) 0.0523(7) 0.0434(19) Uani 1 1 d . . . . .
H41A H 0.847256 0.586752 -0.003654 0.052 Uiso 1 1 calc R U . . .
H41B H 0.815863 0.477139 0.069369 0.052 Uiso 1 1 calc R U . . .
C42 C 0.8565(7) 0.0250(6) 0.3988(6) 0.0360(17) Uani 1 1 d . . . . .
H42A H 0.866008 0.017031 0.333185 0.054 Uiso 1 1 calc R U . . .
H42C H 0.770060 0.038052 0.419370 0.054 Uiso 1 1 calc R U . . .
H42B H 0.881565 -0.038809 0.439508 0.054 Uiso 1 1 calc R U . . .
I1 I 0.40002(5) 0.67524(4) 0.38959(4) 0.03700(16) Uani 1 1 d . . . . .
S1 S 0.45693(15) 0.98936(13) 0.37789(13) 0.0279(3) Uani 1 1 d . . . . .
O1 O 0.4228(6) 0.6086(5) 0.0426(5) 0.0464(15) Uani 1 1 d . . . . .
H1 H 0.498579 0.596975 0.038499 0.070 Uiso 1 1 calc R U . . .
N1 N 0.4043(5) 0.9435(5) 0.2945(5) 0.0294(12) Uani 1 1 d . . . . .
C1 C 0.2105(6) 0.7495(6) 0.2562(5) 0.0312(15) Uani 1 1 d . . . . .
O2 O 0.5839(4) 1.0175(4) 0.3449(4) 0.0317(11) Uani 1 1 d . . . . .
C2 C 0.2850(6) 0.7769(5) 0.3117(5) 0.0286(14) Uani 1 1 d . . . . .
O3 O 0.4245(5) 0.9125(4) 0.4632(4) 0.0332(11) Uani 1 1 d . . . . .
C3 C 0.2807(7) 0.8885(6) 0.3167(5) 0.0294(15) Uani 1 1 d . . . . .
H3 H 0.237044 0.896937 0.379061 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2077(6) 0.9372(5) 0.2355(5) 0.0282(14) Uani 1 1 d . . . . .
H4 H 0.143401 0.984022 0.257443 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1459(6) 0.8446(6) 0.2060(6) 0.0294(14) Uani 1 1 d . . . . .
H5 H 0.168244 0.852287 0.136184 0.035 Uiso 1 1 calc R U . . .
C6 C 0.0069(6) 0.8403(6) 0.2289(6) 0.0311(15) Uani 1 1 d . . . . .
C7 C -0.0529(7) 0.7850(6) 0.3156(7) 0.0397(19) Uani 1 1 d . . . . .
H7 H -0.006527 0.747198 0.361633 0.048 Uiso 1 1 calc R U . . .
C8 C -0.1823(8) 0.7854(7) 0.3345(8) 0.050(2) Uani 1 1 d . . . . .
H8 H -0.223372 0.747910 0.393643 0.060 Uiso 1 1 calc R U . . .
C9 C -0.2507(8) 0.8405(7) 0.2674(9) 0.051(3) Uani 1 1 d . . . . .
H9 H -0.338227 0.838867 0.279902 0.061 Uiso 1 1 calc R U . . .
C10 C -0.1905(8) 0.8978(8) 0.1819(8) 0.048(2) Uani 1 1 d . . . . .
H10 H -0.236337 0.937487 0.136577 0.058 Uiso 1 1 calc R U . . .
C11 C -0.0621(8) 0.8964(7) 0.1632(7) 0.0429(19) Uani 1 1 d . . . . .
H11 H -0.021203 0.934745 0.104364 0.051 Uiso 1 1 calc R U . . .
C12 C 0.4151(6) 1.0045(6) 0.2000(5) 0.0287(14) Uani 1 1 d . . . . .
C13 C 0.3050(7) 0.9995(6) 0.1626(5) 0.0292(14) Uani 1 1 d . . . . .
C14 C 0.2975(7) 1.0493(6) 0.0702(6) 0.0330(15) Uani 1 1 d . . . . .
H14 H 0.224285 1.042767 0.043481 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3979(8) 1.1092(7) 0.0163(6) 0.0375(17) Uani 1 1 d . . . . .
H15 H 0.392387 1.145041 -0.046750 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5066(8) 1.1164(7) 0.0551(6) 0.0381(17) Uani 1 1 d . . . . .
H16 H 0.574097 1.158196 0.018308 0.046 Uiso 1 1 calc R U . . .
C17 C 0.5172(7) 1.0635(6) 0.1467(6) 0.0348(16) Uani 1 1 d . . . . .
H17 H 0.591813 1.067097 0.172465 0.042 Uiso 1 1 calc R U . . .
C18 C 0.1838(7) 0.6423(6) 0.2416(6) 0.0345(16) Uani 1 1 d . . . . .
H18A H 0.093248 0.631540 0.247998 0.041 Uiso 1 1 calc R U . . .
H18B H 0.214393 0.590060 0.292324 0.041 Uiso 1 1 calc R U . . .
C19 C 0.2406(8) 0.6231(6) 0.1471(6) 0.0356(16) Uani 1 1 d . . . . .
H19A H 0.210693 0.554309 0.140748 0.043 Uiso 1 1 calc R U . . .
H19B H 0.212593 0.676725 0.096119 0.043 Uiso 1 1 calc R U . . .
C20 C 0.3796(7) 0.6252(6) 0.1343(6) 0.0364(16) Uani 1 1 d . . . . .
H20A H 0.411193 0.693449 0.140698 0.044 Uiso 1 1 calc R U . . .
H20B H 0.409334 0.570044 0.183185 0.044 Uiso 1 1 calc R U . . .
C21 C 0.3750(7) 1.1025(6) 0.3854(6) 0.0329(15) Uani 1 1 d . . . . .
H21A H 0.287707 1.083903 0.407786 0.049 Uiso 1 1 calc R U . . .
H21B H 0.382980 1.149623 0.322884 0.049 Uiso 1 1 calc R U . . .
H21C H 0.408427 1.137230 0.429865 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 C23 2.095(7) . ?
S2 N2 1.652(6) . ?
S2 O5 1.438(5) . ?
S2 O6 1.425(6) . ?
S2 C42 1.765(8) . ?
N2 C22 1.505(9) . ?
N2 C33 1.431(10) . ?
O4 H4A 0.8400 . ?
O4 C41 1.428(11) . ?
C22 H22 1.0000 . ?
C22 C23 1.496(10) . ?
C22 C26 1.558(10) . ?
C23 C24 1.337(11) . ?
C24 C25 1.522(10) . ?
C24 C39 1.501(10) . ?
C25 H25 1.0000 . ?
C25 C26 1.555(10) . ?
C25 C27 1.510(9) . ?
C26 H26 1.0000 . ?
C26 C34 1.515(10) . ?
C27 C28 1.388(12) . ?
C27 C32 1.389(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.407(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.399(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.359(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(10) . ?
C33 C38 1.396(10) . ?
C34 C35 1.376(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.371(11) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.548(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.506(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42C 0.9800 . ?
C42 H42B 0.9800 . ?
I1 C2 2.095(7) . ?
S1 N1 1.642(6) . ?
S1 O2 1.430(5) . ?
S1 O3 1.427(6) . ?
S1 C21 1.753(8) . ?
O1 H1 0.8400 . ?
O1 C20 1.423(10) . ?
N1 C3 1.497(9) . ?
N1 C12 1.429(10) . ?
C1 C2 1.327(10) . ?
C1 C5 1.530(10) . ?
C1 C18 1.506(11) . ?
C2 C3 1.486(10) . ?
C3 H3 1.0000 . ?
C3 C4 1.543(10) . ?
C4 H4 1.0000 . ?
C4 C5 1.562(10) . ?
C4 C13 1.503(10) . ?
C5 H5 1.0000 . ?
C5 C6 1.512(9) . ?
C6 C7 1.393(12) . ?
C6 C11 1.388(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.406(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(10) . ?
C12 C17 1.401(10) . ?
C13 C14 1.380(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(12) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.511(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.507(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 S2 C42 105.9(3) . . ?
O5 S2 N2 106.1(3) . . ?
O5 S2 C42 108.5(4) . . ?
O6 S2 N2 106.6(3) . . ?
O6 S2 O5 118.5(3) . . ?
O6 S2 C42 110.5(4) . . ?
C22 N2 S2 117.6(5) . . ?
C33 N2 S2 117.4(5) . . ?
C33 N2 C22 106.1(5) . . ?
C41 O4 H4A 109.5 . . ?
N2 C22 H22 112.1 . . ?
N2 C22 C26 106.8(6) . . ?
C23 C22 N2 112.0(6) . . ?
C23 C22 H22 112.1 . . ?
C23 C22 C26 101.0(6) . . ?
C26 C22 H22 112.1 . . ?
C22 C23 I2 119.7(5) . . ?
C24 C23 I2 124.6(6) . . ?
C24 C23 C22 115.7(6) . . ?
C23 C24 C25 109.9(6) . . ?
C23 C24 C39 129.6(7) . . ?
C39 C24 C25 120.5(7) . . ?
C24 C25 H25 109.0 . . ?
C24 C25 C26 102.7(6) . . ?
C26 C25 H25 109.0 . . ?
C27 C25 C24 112.8(6) . . ?
C27 C25 H25 109.0 . . ?
C27 C25 C26 114.2(6) . . ?
C22 C26 H26 112.1 . . ?
C25 C26 C22 107.2(6) . . ?
C25 C26 H26 112.1 . . ?
C34 C26 C22 101.5(5) . . ?
C34 C26 C25 111.2(6) . . ?
C34 C26 H26 112.1 . . ?
C28 C27 C25 122.5(7) . . ?
C28 C27 C32 118.7(8) . . ?
C32 C27 C25 118.8(8) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.3(10) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.0(10) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.7(9) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.9(10) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 119.3 . . ?
C31 C32 C27 121.3(9) . . ?
C31 C32 H32 119.3 . . ?
C34 C33 N2 111.6(6) . . ?
C34 C33 C38 121.7(7) . . ?
C38 C33 N2 126.7(6) . . ?
C33 C34 C26 110.8(7) . . ?
C35 C34 C26 129.7(7) . . ?
C35 C34 C33 119.5(7) . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.5(7) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(8) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.2 . . ?
C38 C37 C36 121.7(7) . . ?
C38 C37 H37 119.2 . . ?
C33 C38 H38 121.1 . . ?
C37 C38 C33 117.7(7) . . ?
C37 C38 H38 121.1 . . ?
C24 C39 H39A 108.8 . . ?
C24 C39 H39B 108.8 . . ?
C24 C39 C40 113.8(7) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C39 C40 H40A 108.3 . . ?
C39 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
C41 C40 C39 115.9(7) . . ?
C41 C40 H40A 108.3 . . ?
C41 C40 H40B 108.3 . . ?
O4 C41 C40 110.6(7) . . ?
O4 C41 H41A 109.5 . . ?
O4 C41 H41B 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
S2 C42 H42A 109.5 . . ?
S2 C42 H42C 109.5 . . ?
S2 C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42C C42 H42B 109.5 . . ?
N1 S1 C21 105.9(4) . . ?
O2 S1 N1 106.4(3) . . ?
O2 S1 C21 109.0(3) . . ?
O3 S1 N1 105.9(3) . . ?
O3 S1 O2 119.6(3) . . ?
O3 S1 C21 109.2(4) . . ?
C20 O1 H1 109.5 . . ?
C3 N1 S1 118.5(5) . . ?
C12 N1 S1 120.6(5) . . ?
C12 N1 C3 107.8(6) . . ?
C2 C1 C5 110.6(7) . . ?
C2 C1 C18 128.6(7) . . ?
C18 C1 C5 120.8(7) . . ?
C1 C2 I1 124.7(5) . . ?
C1 C2 C3 114.6(6) . . ?
C3 C2 I1 120.6(5) . . ?
N1 C3 H3 111.0 . . ?
N1 C3 C4 106.3(6) . . ?
C2 C3 N1 113.9(6) . . ?
C2 C3 H3 111.0 . . ?
C2 C3 C4 103.0(6) . . ?
C4 C3 H3 111.0 . . ?
C3 C4 H4 110.4 . . ?
C3 C4 C5 106.5(6) . . ?
C5 C4 H4 110.4 . . ?
C13 C4 C3 103.0(6) . . ?
C13 C4 H4 110.4 . . ?
C13 C4 C5 115.7(6) . . ?
C1 C5 C4 103.1(6) . . ?
C1 C5 H5 108.4 . . ?
C4 C5 H5 108.4 . . ?
C6 C5 C1 114.9(6) . . ?
C6 C5 C4 113.2(6) . . ?
C6 C5 H5 108.4 . . ?
C7 C6 C5 121.6(7) . . ?
C11 C6 C5 118.9(7) . . ?
C11 C6 C7 119.4(7) . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.5(9) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(9) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(8) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(9) . . ?
C11 C10 H10 120.3 . . ?
C6 C11 C10 121.3(9) . . ?
C6 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 N1 110.6(6) . . ?
C13 C12 C17 121.1(7) . . ?
C17 C12 N1 128.3(7) . . ?
C12 C13 C4 110.7(6) . . ?
C14 C13 C4 129.3(7) . . ?
C14 C13 C12 119.9(7) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.7(7) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(8) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(7) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 H17 120.9 . . ?
C16 C17 C12 118.2(7) . . ?
C16 C17 H17 120.9 . . ?
C1 C18 H18A 108.6 . . ?
C1 C18 H18B 108.6 . . ?
C1 C18 C19 114.5(7) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 113.2(7) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
O1 C20 C19 108.3(7) . . ?
O1 C20 H20A 110.0 . . ?
O1 C20 H20B 110.0 . . ?
C19 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
S1 C21 H21A 109.5 . . ?
S1 C21 H21B 109.5 . . ?
S1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O4 0.84 1.93 2.768(9) 172.9 . yes

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
I2 C23 C24 C25 -176.8(5) . . . . ?
I2 C23 C24 C39 1.5(12) . . . . ?
S2 N2 C22 C23 134.3(6) . . . . ?
S2 N2 C22 C26 -115.9(6) . . . . ?
S2 N2 C33 C34 122.5(6) . . . . ?
S2 N2 C33 C38 -59.7(9) . . . . ?
N2 C22 C23 I2 -58.0(8) . . . . ?
N2 C22 C23 C24 122.0(7) . . . . ?
N2 C22 C26 C25 -133.7(6) . . . . ?
N2 C22 C26 C34 -17.0(7) . . . . ?
N2 C33 C34 C26 0.0(8) . . . . ?
N2 C33 C34 C35 177.6(7) . . . . ?
N2 C33 C38 C37 -176.7(7) . . . . ?
O5 S2 N2 C22 -175.4(5) . . . . ?
O5 S2 N2 C33 56.1(6) . . . . ?
O6 S2 N2 C22 -48.2(6) . . . . ?
O6 S2 N2 C33 -176.7(5) . . . . ?
C22 N2 C33 C34 -11.3(8) . . . . ?
C22 N2 C33 C38 166.5(7) . . . . ?
C22 C23 C24 C25 3.2(9) . . . . ?
C22 C23 C24 C39 -178.4(7) . . . . ?
C22 C26 C34 C33 10.7(7) . . . . ?
C22 C26 C34 C35 -166.5(7) . . . . ?
C23 C22 C26 C25 -16.4(7) . . . . ?
C23 C22 C26 C34 100.2(6) . . . . ?
C23 C24 C25 C26 -13.5(8) . . . . ?
C23 C24 C25 C27 109.9(7) . . . . ?
C23 C24 C39 C40 94.7(11) . . . . ?
C24 C25 C26 C22 18.4(7) . . . . ?
C24 C25 C26 C34 -91.7(7) . . . . ?
C24 C25 C27 C28 -38.4(10) . . . . ?
C24 C25 C27 C32 142.0(7) . . . . ?
C24 C39 C40 C41 55.4(10) . . . . ?
C25 C24 C39 C40 -87.1(9) . . . . ?
C25 C26 C34 C33 124.5(6) . . . . ?
C25 C26 C34 C35 -52.8(10) . . . . ?
C25 C27 C28 C29 -179.7(8) . . . . ?
C25 C27 C32 C31 179.4(7) . . . . ?
C26 C22 C23 I2 -171.4(5) . . . . ?
C26 C22 C23 C24 8.6(8) . . . . ?
C26 C25 C27 C28 78.4(9) . . . . ?
C26 C25 C27 C32 -101.2(8) . . . . ?
C26 C34 C35 C36 177.3(7) . . . . ?
C27 C25 C26 C22 -104.0(7) . . . . ?
C27 C25 C26 C34 145.8(7) . . . . ?
C27 C28 C29 C30 0.7(13) . . . . ?
C28 C27 C32 C31 -0.2(12) . . . . ?
C28 C29 C30 C31 -1.2(14) . . . . ?
C29 C30 C31 C32 0.9(14) . . . . ?
C30 C31 C32 C27 -0.2(13) . . . . ?
C32 C27 C28 C29 -0.1(12) . . . . ?
C33 N2 C22 C23 -92.0(7) . . . . ?
C33 N2 C22 C26 17.7(7) . . . . ?
C33 C34 C35 C36 0.3(11) . . . . ?
C34 C33 C38 C37 0.8(11) . . . . ?
C34 C35 C36 C37 -0.7(12) . . . . ?
C35 C36 C37 C38 1.2(13) . . . . ?
C36 C37 C38 C33 -1.3(12) . . . . ?
C38 C33 C34 C26 -177.9(6) . . . . ?
C38 C33 C34 C35 -0.3(11) . . . . ?
C39 C24 C25 C26 168.0(7) . . . . ?
C39 C24 C25 C27 -68.6(9) . . . . ?
C39 C40 C41 O4 57.2(10) . . . . ?
C42 S2 N2 C22 69.5(6) . . . . ?
C42 S2 N2 C33 -59.0(6) . . . . ?
I1 C2 C3 N1 54.3(8) . . . . ?
I1 C2 C3 C4 169.0(5) . . . . ?
S1 N1 C3 C2 -116.5(6) . . . . ?
S1 N1 C3 C4 130.7(5) . . . . ?
S1 N1 C12 C13 -135.7(6) . . . . ?
S1 N1 C12 C17 44.2(10) . . . . ?
N1 C3 C4 C5 134.4(6) . . . . ?
N1 C3 C4 C13 12.2(7) . . . . ?
N1 C12 C13 C4 3.5(8) . . . . ?
N1 C12 C13 C14 -177.1(7) . . . . ?
N1 C12 C17 C16 179.7(7) . . . . ?
C1 C2 C3 N1 -126.6(7) . . . . ?
C1 C2 C3 C4 -11.8(9) . . . . ?
C1 C5 C6 C7 28.6(10) . . . . ?
C1 C5 C6 C11 -154.1(7) . . . . ?
C1 C18 C19 C20 65.0(9) . . . . ?
O2 S1 N1 C3 168.2(5) . . . . ?
O2 S1 N1 C12 -55.4(6) . . . . ?
C2 C1 C5 C4 5.4(8) . . . . ?
C2 C1 C5 C6 -118.3(7) . . . . ?
C2 C1 C18 C19 -107.4(9) . . . . ?
C2 C3 C4 C5 14.3(7) . . . . ?
C2 C3 C4 C13 -108.0(6) . . . . ?
O3 S1 N1 C3 40.0(6) . . . . ?
O3 S1 N1 C12 176.4(5) . . . . ?
C3 N1 C12 C13 4.7(8) . . . . ?
C3 N1 C12 C17 -175.4(7) . . . . ?
C3 C4 C5 C1 -12.2(7) . . . . ?
C3 C4 C5 C6 112.6(7) . . . . ?
C3 C4 C13 C12 -9.8(8) . . . . ?
C3 C4 C13 C14 170.8(8) . . . . ?
C4 C5 C6 C7 -89.5(9) . . . . ?
C4 C5 C6 C11 87.8(9) . . . . ?
C4 C13 C14 C15 175.7(7) . . . . ?
C5 C1 C2 I1 -176.8(5) . . . . ?
C5 C1 C2 C3 4.1(9) . . . . ?
C5 C1 C18 C19 74.4(9) . . . . ?
C5 C4 C13 C12 -125.6(7) . . . . ?
C5 C4 C13 C14 55.0(10) . . . . ?
C5 C6 C7 C8 178.4(7) . . . . ?
C5 C6 C11 C10 -178.0(8) . . . . ?
C6 C7 C8 C9 0.1(13) . . . . ?
C7 C6 C11 C10 -0.7(12) . . . . ?
C7 C8 C9 C10 -1.8(14) . . . . ?
C8 C9 C10 C11 2.2(14) . . . . ?
C9 C10 C11 C6 -1.0(14) . . . . ?
C11 C6 C7 C8 1.1(12) . . . . ?
C12 N1 C3 C2 102.1(7) . . . . ?
C12 N1 C3 C4 -10.7(7) . . . . ?
C12 C13 C14 C15 -3.6(12) . . . . ?
C13 C4 C5 C1 101.6(7) . . . . ?
C13 C4 C5 C6 -133.6(7) . . . . ?
C13 C12 C17 C16 -0.5(12) . . . . ?
C13 C14 C15 C16 1.6(13) . . . . ?
C14 C15 C16 C17 0.9(13) . . . . ?
C15 C16 C17 C12 -1.5(13) . . . . ?
C17 C12 C13 C4 -176.4(7) . . . . ?
C17 C12 C13 C14 3.0(11) . . . . ?
C18 C1 C2 I1 4.9(12) . . . . ?
C18 C1 C2 C3 -174.2(7) . . . . ?
C18 C1 C5 C4 -176.1(7) . . . . ?
C18 C1 C5 C6 60.2(9) . . . . ?
C18 C19 C20 O1 -178.7(7) . . . . ?
C21 S1 N1 C3 -75.9(6) . . . . ?
C21 S1 N1 C12 60.5(6) . . . . ?

_olex2_submission_original_sample_id froam04
_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 1.580
_oxdiff_exptl_absorpt_empirical_full_min 0.705
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7586(10)
2 0.2414(10)

####################################################################### 
# 
# 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_froam05
_database_code_depnum_ccdc_archive 'CCDC 2240474'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2023-04-21 downloaded from the CCDC.
;

_vrf_PLAT420_froam05             
;
PROBLEM: _B D-H Bond Without Acceptor  O1--H1 
RESPONSE: The acceptor for donors O1-H1 and O1'-H1' is the
pi system C6-C11 in a symmetry equivalent position.
;

_vrf_PLAT007_froam05             
;
PROBLEM: _G Number of Unrefined Donor-H Atoms .............. 2 
RESPONSE: Due to the disorder, the H atoms were found from
the difference Fourier map and then given riding models.
;

_vrf_PLAT301_froam05             
;
PROBLEM: _G Main Residue Disorder ..............(Resd  1  ) .. 3% 
RESPONSE: The hydroxyl group is modeled as disordered over two
positions (0.554(8):0.446(8)).
;

_audit_creation_date             2022-12-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H25 I N2 O5 S'
_chemical_formula_sum            'C27 H25 I N2 O5 S'
_chemical_formula_weight         616.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.3499(2)
_cell_length_b                   11.4812(2)
_cell_length_c                   11.8168(2)
_cell_angle_alpha                83.790(2)
_cell_angle_beta                 76.551(2)
_cell_angle_gamma                65.058(2)
_cell_volume                     1238.23(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30095
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.9050
_cell_measurement_theta_min      3.8400
_shelx_estimated_absorpt_T_max   0.686
_shelx_estimated_absorpt_T_min   0.550
_exptl_absorpt_coefficient_mu    11.303
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.036
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41813
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.507
_diffrn_reflns_theta_min         3.846
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -32.00   0.50    0.31    --  -47.28 -59.00 -40.00  174
  2  ω    -24.00  63.00   0.50    0.31    --   47.28 -59.00 -40.00  174
  3  ω     32.00 120.00   0.50    0.31    --   47.28  59.00  99.00  176
  4  ω   -163.00 -76.00   0.50    1.23    --  -91.75 -59.00 -40.00  174
  5  ω    -68.00 -19.00   0.50    1.23    --  -91.75  59.00  99.00   98
  6  ω     98.00 178.00   0.50    1.23    --  113.25  59.00  99.00  160
  7  ω     42.00  72.00   0.50    1.23    --  113.25 -59.00 -40.00   60
  8  ω    -63.00  25.00   0.50    0.31    --  -47.28  59.00  99.00  176
  9  ω    -14.00  28.00   0.50    0.31    --  -47.28  19.00-150.00   84
 10  ω    -14.00  28.00   0.50    0.31    --  -47.28  19.00-180.00   84
 11  ω     34.00  93.00   0.50    0.31    --   47.28-125.00-180.00  118
 12  ω    -27.00  18.00   0.50    0.31    --   47.28 -19.00-150.00   90
 13  ω    -24.00  70.00   0.50    0.31    --   47.28 -77.00-180.00  188
 14  ω    -27.00  18.00   0.50    0.31    --   47.28 -19.00 -30.00   90
 15  ω    -47.00 -20.00   0.50    1.23    --  -91.75  45.00  90.00   54
 16  ω    -47.00 -20.00   0.50    1.23    --  -91.75  45.00 -60.00   54
 17  ω    -72.00 -19.00   0.50    1.23    --  -91.75  61.00 -90.00  106
 18  ω     44.00 111.00   0.50    1.23    --  113.25-125.00  90.00  134
 19  ω    100.00 178.00   0.50    1.23    --  113.25  15.00-180.00  156
 20  ω     44.00 111.00   0.50    1.23    --  113.25-125.00  60.00  134
 21  ω    100.00 178.00   0.50    1.23    --  113.25  15.00 -60.00  156
 22  ω     42.00 106.00   0.50    1.23    --  113.25 -94.00 120.00  128
 23  ω     42.00  76.00   0.50    1.23    --  113.25 -61.00  90.00   68
 24  ω     42.00  76.00   0.50    1.23    --  113.25 -61.00 120.00   68
 25  ω     97.00 178.00   0.50    1.23    --  113.25  61.00  30.00  162
 26  ω    101.00 178.00   0.50    1.23    --  113.25  45.00-120.00  154
 27  ω     42.00 106.00   0.50    1.23    --  113.25 -94.00 -90.00  128
 28  ω    101.00 178.00   0.50    1.23    --  113.25  45.00 -30.00  154
 29  ω     42.00 106.00   0.50    1.23    --  113.25 -94.00 -60.00  128
 30  ω     44.00 111.00   0.50    1.23    --  113.25-125.00-150.00  134
 31  ω     44.00 111.00   0.50    1.23    --  113.25-125.00 120.00  134
 32  ω     42.00 106.00   0.50    1.23    --  113.25 -94.00-120.00  128
 33  ω     42.00  76.00   0.50    1.23    --  113.25 -61.00 -60.00   68
 34  ω     42.00  76.00   0.50    1.23    --  113.25 -61.00 -30.00   68
 35  ω     43.00 105.00   0.50    1.23    --  113.25 -96.00-151.48  124
 36  ω     42.00 106.00   0.50    1.23    --  113.25 -94.00 -30.00  128
 37  ω     42.00  76.00   0.50    1.23    --  113.25 -61.00 150.00   68
 38  ω     42.00 106.00   0.50    1.23    --  113.25 -94.00  60.00  128
 39  ω     42.00 106.00   0.50    1.23    --  113.25 -94.00   0.00  128
 40  ω     91.00 178.00   0.50    1.23    --  113.25  77.00  60.00  174
 41  ω     95.00 178.00   0.50    1.23    --  113.25 125.00   0.00  166
 42  ω     44.00 111.00   0.50    1.23    --  113.25-125.00-120.00  134
 43  ω     42.00  76.00   0.50    1.23    --  113.25 -61.00-120.00   68
 44  ω    101.00 178.00   0.50    1.23    --  113.25  45.00 150.00  154
 45  ω    101.00 178.00   0.50    1.23    --  113.25  45.00-180.00  154
 46  ω    101.00 178.00   0.50    1.23    --  113.25  45.00   0.00  154
 47  ω   -119.00 -25.00   0.50    0.31    --  -47.28 -77.00  60.00  188
 48  ω   -119.00 -25.00   0.50    0.31    --  -47.28 -77.00 120.00  188
 49  ω   -120.00 -34.00   0.50    0.31    --  -47.28 -38.00  90.00  172
 50  ω     25.00 120.00   0.50    0.31    --   47.28  77.00 -90.00  190
 51  ω     25.00 120.00   0.50    0.31    --   47.28  77.00  30.00  190
 52  ω     32.00 120.00   0.50    0.31    --   47.28  57.00 -90.00  176
 53  ω     25.00 120.00   0.50    0.31    --   47.28  77.00 120.00  190
 54  ω     25.00 120.00   0.50    0.31    --   47.28  77.00-150.00  190
 55  ω     32.00 120.00   0.50    0.31    --   47.28  57.00-150.00  176
 56  ω     25.00 120.00   0.50    0.31    --   47.28  77.00 -30.00  190
 57  ω   -163.00 -72.00   0.50    1.23    --  -91.75 -70.00 -77.20  182
 58  ω   -163.00 -69.00   0.50    1.23    --  -91.75 -76.00 144.27  188
 59  ω   -163.00 -71.00   0.50    1.23    --  -91.75 -72.00  75.85  184
 60  ω   -163.00 -70.00   0.50    1.23    --  -91.75 -74.00  15.47  186
 61  ω   -163.00 -69.00   0.50    1.23    --  -91.75 -76.00 -94.72  188
 62  ω   -163.00 -69.00   0.50    1.23    --  -91.75 -76.00 -49.90  188
 63  ω   -163.00 -73.00   0.50    1.23    --  -91.75 -67.00  36.22  180
 64  ω   -163.00 -69.00   0.50    1.23    --  -91.75 -77.00 120.00  188
 65  ω   -163.00 -69.00   0.50    1.23    --  -91.75 -77.00-120.00  188
 66  ω   -163.00 -70.00   0.50    1.23    --  -91.75 -75.00-165.78  186
 67  ω    101.00 178.00   0.50    1.23    --  113.25  45.00-150.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0828605000
_diffrn_orient_matrix_UB_12      -0.1158018000
_diffrn_orient_matrix_UB_13      -0.0820348000
_diffrn_orient_matrix_UB_21      0.1215844000
_diffrn_orient_matrix_UB_22      0.0475380000
_diffrn_orient_matrix_UB_23      -0.0458938000
_diffrn_orient_matrix_UB_31      0.0806873000
_diffrn_orient_matrix_UB_32      -0.0789432000
_diffrn_orient_matrix_UB_33      0.0955759000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5092
_reflns_number_total             5316
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         1.014
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.140
_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)+(0.0459P)²+1.2837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0807
_refine_special_details          
;
The hydroxyl group is modeled as disordered over two
positions (0.554(8):0.446(8)).
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Sof(O1')=Sof(H1')=Sof(H22C)=Sof(H22D)=1-FVAR(1)
 Sof(O1)=Sof(H1)=Sof(H22A)=Sof(H22B)=FVAR(1)
3.a Riding coordinates:
 O1'(H1'), O1(H1)
3.b Ternary CH refined with riding coordinates:
 C3(H3), C4(H4)
3.c Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C22(H22C,H22D), C22(H22A,H22B)
3.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16),
 C17(H17), C25(H25), C26(H26), C27(H27), C28(H28)
3.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.31244(2) 0.96782(2) 0.92821(2) 0.01854(7) Uani 1 1 d . . . . .
S1 S 0.72324(7) 0.70227(6) 0.90386(5) 0.01542(13) Uani 1 1 d . . . . .
O1' O -0.0996(5) 1.0479(6) 0.6196(5) 0.0322(16) Uani 0.446(8) 1 d . . P A 2
H1' H -0.182249 1.071599 0.611104 0.048 Uiso 0.446(8) 1 d R U P A 2
O1 O -0.1152(4) 1.1713(4) 0.7518(4) 0.0345(13) Uani 0.554(8) 1 d . . P A 1
H1 H -0.202379 1.221801 0.734076 0.052 Uiso 0.554(8) 1 d R U P A 1
O2 O 0.7794(2) 0.79626(19) 0.90800(18) 0.0205(4) Uani 1 1 d . . . . .
O3 O 0.6230(2) 0.6821(2) 1.00132(17) 0.0200(4) Uani 1 1 d . . . . .
O4 O 0.7236(3) 0.3673(3) 1.0344(2) 0.0379(6) Uani 1 1 d . . . . .
O5 O 0.6575(2) 0.4482(2) 0.8720(2) 0.0278(5) Uani 1 1 d . . . . .
N1 N 0.6441(2) 0.7399(2) 0.7924(2) 0.0167(4) Uani 1 1 d . . . . .
N2 N 0.7410(3) 0.4168(2) 0.9388(2) 0.0218(5) Uani 1 1 d . . . . .
C1 C 0.3153(3) 0.8540(3) 0.7043(2) 0.0159(5) Uani 1 1 d . . . . .
C2 C 0.3818(3) 0.8402(2) 0.7916(2) 0.0154(5) Uani 1 1 d . . . . .
C3 C 0.5139(3) 0.7165(2) 0.7911(2) 0.0146(5) Uani 1 1 d . . . . .
H3 H 0.497031 0.656932 0.855295 0.018 Uiso 1 1 calc R U . . .
C4 C 0.5421(3) 0.6610(3) 0.6684(2) 0.0166(5) Uani 1 1 d . . . . .
H4 H 0.566840 0.566788 0.674535 0.020 Uiso 1 1 calc R U . . .
C5 C 0.3933(3) 0.7352(3) 0.6266(2) 0.0161(5) Uani 1 1 d . . . . .
C6 C 0.4147(3) 0.7696(3) 0.4971(2) 0.0157(5) Uani 1 1 d . . . . .
C7 C 0.4364(3) 0.8804(3) 0.4584(2) 0.0198(5) Uani 1 1 d . . . . .
H7 H 0.432403 0.936610 0.513858 0.024 Uiso 1 1 calc R U . . .
C8 C 0.4638(3) 0.9105(3) 0.3407(3) 0.0213(6) Uani 1 1 d . . . . .
H8 H 0.476767 0.987195 0.316510 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4723(3) 0.8284(3) 0.2583(2) 0.0216(6) Uani 1 1 d . . . . .
H9 H 0.493278 0.847694 0.177643 0.026 Uiso 1 1 calc R U . . .
C10 C 0.4500(3) 0.7183(3) 0.2946(3) 0.0219(6) Uani 1 1 d . . . . .
H10 H 0.454930 0.662071 0.238834 0.026 Uiso 1 1 calc R U . . .
C11 C 0.4202(3) 0.6900(3) 0.4130(3) 0.0199(5) Uani 1 1 d . . . . .
H11 H 0.403219 0.615069 0.437034 0.024 Uiso 1 1 calc R U . . .
C12 C 0.7266(3) 0.7323(3) 0.6761(2) 0.0180(5) Uani 1 1 d . . . . .
C13 C 0.6735(3) 0.6847(3) 0.6033(2) 0.0193(5) Uani 1 1 d . . . . .
C14 C 0.7479(3) 0.6610(4) 0.4879(3) 0.0287(7) Uani 1 1 d . . . . .
H14 H 0.716428 0.625343 0.436401 0.034 Uiso 1 1 calc R U . . .
C15 C 0.8688(4) 0.6902(4) 0.4487(3) 0.0364(8) Uani 1 1 d . . . . .
H15 H 0.920909 0.672378 0.370511 0.044 Uiso 1 1 calc R U . . .
C16 C 0.9139(4) 0.7445(4) 0.5219(3) 0.0320(7) Uani 1 1 d . . . . .
H16 H 0.994498 0.766430 0.492720 0.038 Uiso 1 1 calc R U . . .
C17 C 0.8427(3) 0.7675(3) 0.6383(3) 0.0232(6) Uani 1 1 d . . . . .
H17 H 0.872257 0.805542 0.689236 0.028 Uiso 1 1 calc R U . . .
C19 C 0.3041(3) 0.6531(3) 0.6583(3) 0.0207(6) Uani 1 1 d . . . . .
H19A H 0.211197 0.697956 0.633227 0.031 Uiso 1 1 calc R U . . .
H19B H 0.285596 0.638958 0.742760 0.031 Uiso 1 1 calc R U . . .
H19C H 0.358896 0.570114 0.619193 0.031 Uiso 1 1 calc R U . . .
C20 C 0.1743(3) 0.9618(3) 0.6855(2) 0.0200(5) Uani 1 1 d . . . . .
H20A H 0.165999 0.960178 0.603964 0.024 Uiso 1 1 calc R U . . .
H20B H 0.176527 1.044845 0.697583 0.024 Uiso 1 1 calc R U . . .
C21 C 0.0397(3) 0.9530(3) 0.7673(3) 0.0266(6) Uani 1 1 d . . . . .
H21A H 0.043499 0.866050 0.762556 0.032 Uiso 1 1 calc R U . . .
H21B H 0.041276 0.965905 0.848396 0.032 Uiso 1 1 calc R U . . .
C22 C -0.1009(4) 1.0519(4) 0.7373(3) 0.0323(7) Uani 1 1 d . . . . .
H22C H -0.183887 1.035212 0.784675 0.039 Uiso 0.446(8) 1 calc R U P A 2
H22D H -0.114150 1.138620 0.756394 0.039 Uiso 0.446(8) 1 calc R U P A 2
H22A H -0.101575 1.041121 0.655501 0.039 Uiso 0.554(8) 1 calc R U P A 1
H22B H -0.184328 1.038302 0.787782 0.039 Uiso 0.554(8) 1 calc R U P A 1
C23 C 0.8800(3) 0.5543(3) 0.8752(2) 0.0160(5) Uani 1 1 d . . . . .
C24 C 0.8780(3) 0.4331(3) 0.8978(2) 0.0163(5) Uani 1 1 d . . . . .
C25 C 1.0030(3) 0.3211(3) 0.8851(2) 0.0192(5) Uani 1 1 d . . . . .
H25 H 0.997956 0.240243 0.903407 0.023 Uiso 1 1 calc R U . . .
C26 C 1.1369(3) 0.3286(3) 0.8449(2) 0.0191(5) Uani 1 1 d . . . . .
H26 H 1.224097 0.252347 0.833124 0.023 Uiso 1 1 calc R U . . .
C27 C 1.1428(3) 0.4478(3) 0.8221(2) 0.0202(5) Uani 1 1 d . . . . .
H27 H 1.234338 0.452630 0.795147 0.024 Uiso 1 1 calc R U . . .
C28 C 1.0162(3) 0.5595(3) 0.8382(2) 0.0186(5) Uani 1 1 d . . . . .
H28 H 1.021882 0.640422 0.824098 0.022 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C2 2.087(2) . ?
S1 O2 1.435(2) . ?
S1 O3 1.430(2) . ?
S1 N1 1.635(2) . ?
S1 C23 1.783(3) . ?
O1' H1' 0.8078 . ?
O1' C22 1.394(6) . ?
O1 H1 0.9022 . ?
O1 C22 1.341(6) . ?
O4 N2 1.218(4) . ?
O5 N2 1.222(3) . ?
N1 C3 1.484(3) . ?
N1 C12 1.429(3) . ?
N2 C24 1.471(3) . ?
C1 C2 1.329(4) . ?
C1 C5 1.534(4) . ?
C1 C20 1.509(4) . ?
C2 C3 1.499(4) . ?
C3 H3 1.0000 . ?
C3 C4 1.562(4) . ?
C4 H4 1.0000 . ?
C4 C5 1.580(4) . ?
C4 C13 1.515(4) . ?
C5 C6 1.527(4) . ?
C5 C19 1.542(4) . ?
C6 C7 1.395(4) . ?
C6 C11 1.397(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(4) . ?
C12 C17 1.389(4) . ?
C13 C14 1.393(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(4) . ?
C17 H17 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.535(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.513(4) . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.396(4) . ?
C23 C28 1.400(4) . ?
C24 C25 1.379(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(4) . ?
C28 H28 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 N1 106.86(12) . . ?
O2 S1 C23 104.95(12) . . ?
O3 S1 O2 120.71(12) . . ?
O3 S1 N1 107.18(12) . . ?
O3 S1 C23 107.88(12) . . ?
N1 S1 C23 108.84(12) . . ?
C22 O1' H1' 109.2 . . ?
C22 O1 H1 103.7 . . ?
C3 N1 S1 122.64(18) . . ?
C12 N1 S1 121.08(19) . . ?
C12 N1 C3 108.9(2) . . ?
O4 N2 O5 125.5(3) . . ?
O4 N2 C24 117.1(2) . . ?
O5 N2 C24 117.3(2) . . ?
C2 C1 C5 110.5(2) . . ?
C2 C1 C20 127.4(2) . . ?
C20 C1 C5 121.9(2) . . ?
C1 C2 I1 126.1(2) . . ?
C1 C2 C3 114.5(2) . . ?
C3 C2 I1 119.32(18) . . ?
N1 C3 C2 111.3(2) . . ?
N1 C3 H3 112.1 . . ?
N1 C3 C4 105.6(2) . . ?
C2 C3 H3 112.1 . . ?
C2 C3 C4 103.1(2) . . ?
C4 C3 H3 112.1 . . ?
C3 C4 H4 110.2 . . ?
C3 C4 C5 104.8(2) . . ?
C5 C4 H4 110.2 . . ?
C13 C4 C3 102.4(2) . . ?
C13 C4 H4 110.2 . . ?
C13 C4 C5 118.4(2) . . ?
C1 C5 C4 103.1(2) . . ?
C1 C5 C19 107.5(2) . . ?
C6 C5 C1 112.7(2) . . ?
C6 C5 C4 112.8(2) . . ?
C6 C5 C19 111.7(2) . . ?
C19 C5 C4 108.5(2) . . ?
C7 C6 C5 120.3(2) . . ?
C7 C6 C11 117.6(3) . . ?
C11 C6 C5 122.1(2) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.5(3) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C6 C11 H11 119.3 . . ?
C10 C11 C6 121.3(3) . . ?
C10 C11 H11 119.3 . . ?
C13 C12 N1 110.1(2) . . ?
C13 C12 C17 123.5(3) . . ?
C17 C12 N1 126.4(3) . . ?
C12 C13 C4 111.4(2) . . ?
C12 C13 C14 118.2(3) . . ?
C14 C13 C4 130.4(3) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 116.9(3) . . ?
C12 C17 H17 121.5 . . ?
C16 C17 H17 121.5 . . ?
C5 C19 H19A 109.5 . . ?
C5 C19 H19B 109.5 . . ?
C5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 C20 H20A 109.0 . . ?
C1 C20 H20B 109.0 . . ?
C1 C20 C21 113.0(2) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 C20 112.1(3) . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
O1' C22 C21 111.0(3) . . ?
O1' C22 H22C 109.4 . . ?
O1' C22 H22D 109.4 . . ?
O1 C22 C21 110.9(3) . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
C21 C22 H22C 109.4 . . ?
C21 C22 H22D 109.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22C C22 H22D 108.0 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 S1 124.4(2) . . ?
C24 C23 C28 117.4(2) . . ?
C28 C23 S1 117.9(2) . . ?
C23 C24 N2 121.9(2) . . ?
C25 C24 N2 115.3(2) . . ?
C25 C24 C23 122.7(2) . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.7(3) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.6(3) . . ?
C27 C28 H28 119.7 . . ?

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 C2 C3 N1 -58.7(3) . . . . ?
I1 C2 C3 C4 -171.55(17) . . . . ?
S1 N1 C3 C2 112.1(2) . . . . ?
S1 N1 C3 C4 -136.7(2) . . . . ?
S1 N1 C12 C13 140.5(2) . . . . ?
S1 N1 C12 C17 -40.0(4) . . . . ?
S1 C23 C24 N2 5.6(4) . . . . ?
S1 C23 C24 C25 -173.5(2) . . . . ?
S1 C23 C28 C27 175.6(2) . . . . ?
O2 S1 N1 C3 -147.1(2) . . . . ?
O2 S1 N1 C12 66.4(2) . . . . ?
O2 S1 C23 C24 159.9(2) . . . . ?
O2 S1 C23 C28 -13.6(2) . . . . ?
O3 S1 N1 C3 -16.3(2) . . . . ?
O3 S1 N1 C12 -162.9(2) . . . . ?
O3 S1 C23 C24 30.0(3) . . . . ?
O3 S1 C23 C28 -143.5(2) . . . . ?
O4 N2 C24 C23 -117.5(3) . . . . ?
O4 N2 C24 C25 61.6(4) . . . . ?
O5 N2 C24 C23 65.9(4) . . . . ?
O5 N2 C24 C25 -115.0(3) . . . . ?
N1 S1 C23 C24 -86.0(3) . . . . ?
N1 S1 C23 C28 100.5(2) . . . . ?
N1 C3 C4 C5 -135.5(2) . . . . ?
N1 C3 C4 C13 -11.3(3) . . . . ?
N1 C12 C13 C4 2.3(3) . . . . ?
N1 C12 C13 C14 -175.1(3) . . . . ?
N1 C12 C17 C16 176.0(3) . . . . ?
N2 C24 C25 C26 179.0(3) . . . . ?
C1 C2 C3 N1 124.5(2) . . . . ?
C1 C2 C3 C4 11.6(3) . . . . ?
C1 C5 C6 C7 32.4(3) . . . . ?
C1 C5 C6 C11 -150.6(2) . . . . ?
C1 C20 C21 C22 -172.9(3) . . . . ?
C2 C1 C5 C4 -12.9(3) . . . . ?
C2 C1 C5 C6 -134.8(2) . . . . ?
C2 C1 C5 C19 101.6(3) . . . . ?
C2 C1 C20 C21 -74.7(4) . . . . ?
C2 C3 C4 C5 -18.5(3) . . . . ?
C2 C3 C4 C13 105.6(2) . . . . ?
C3 N1 C12 C13 -10.1(3) . . . . ?
C3 N1 C12 C17 169.4(3) . . . . ?
C3 C4 C5 C1 19.1(3) . . . . ?
C3 C4 C5 C6 140.9(2) . . . . ?
C3 C4 C5 C19 -94.7(2) . . . . ?
C3 C4 C13 C12 5.8(3) . . . . ?
C3 C4 C13 C14 -177.2(3) . . . . ?
C4 C5 C6 C7 -83.9(3) . . . . ?
C4 C5 C6 C11 93.1(3) . . . . ?
C4 C13 C14 C15 -179.1(3) . . . . ?
C5 C1 C2 I1 -175.64(17) . . . . ?
C5 C1 C2 C3 0.9(3) . . . . ?
C5 C1 C20 C21 98.6(3) . . . . ?
C5 C4 C13 C12 120.4(3) . . . . ?
C5 C4 C13 C14 -62.7(4) . . . . ?
C5 C6 C7 C8 176.5(3) . . . . ?
C5 C6 C11 C10 -175.4(2) . . . . ?
C6 C7 C8 C9 -1.0(4) . . . . ?
C7 C6 C11 C10 1.6(4) . . . . ?
C7 C8 C9 C10 1.5(4) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C9 C10 C11 C6 -1.2(4) . . . . ?
C11 C6 C7 C8 -0.6(4) . . . . ?
C12 N1 C3 C2 -97.9(3) . . . . ?
C12 N1 C3 C4 13.4(3) . . . . ?
C12 C13 C14 C15 -2.3(5) . . . . ?
C13 C4 C5 C1 -94.2(3) . . . . ?
C13 C4 C5 C6 27.7(3) . . . . ?
C13 C4 C5 C19 152.0(2) . . . . ?
C13 C12 C17 C16 -4.5(5) . . . . ?
C13 C14 C15 C16 -1.3(6) . . . . ?
C14 C15 C16 C17 2.3(6) . . . . ?
C15 C16 C17 C12 0.6(5) . . . . ?
C17 C12 C13 C4 -177.2(3) . . . . ?
C17 C12 C13 C14 5.4(5) . . . . ?
C19 C5 C6 C7 153.6(3) . . . . ?
C19 C5 C6 C11 -29.4(4) . . . . ?
C20 C1 C2 I1 -1.7(4) . . . . ?
C20 C1 C2 C3 174.9(2) . . . . ?
C20 C1 C5 C4 172.7(2) . . . . ?
C20 C1 C5 C6 50.8(3) . . . . ?
C20 C1 C5 C19 -72.7(3) . . . . ?
C20 C21 C22 O1' 51.3(5) . . . . ?
C20 C21 C22 O1 -63.8(4) . . . . ?
C23 S1 N1 C3 100.1(2) . . . . ?
C23 S1 N1 C12 -46.4(2) . . . . ?
C23 C24 C25 C26 -1.8(4) . . . . ?
C24 C23 C28 C27 1.7(4) . . . . ?
C24 C25 C26 C27 2.1(4) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C26 C27 C28 C23 -1.5(4) . . . . ?
C28 C23 C24 N2 179.0(2) . . . . ?
C28 C23 C24 C25 0.0(4) . . . . ?

_olex2_submission_original_sample_id froam05
_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 1.190
_oxdiff_exptl_absorpt_empirical_full_min 0.812
####################################################################### 
# 
# 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_froam06
_database_code_depnum_ccdc_archive 'CCDC 2240475'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2023-04-21 downloaded from the CCDC.
;

_vrf_PLAT007_froam06             
;
PROBLEM: _G Number of Unrefined Donor-H Atoms .............. 1 
RESPONSE: The O-H hydrogen atom from the minor component of
disorder was placed in a position reasonable for hydrogen
bonding and then given a riding model.
;

_vrf_PLAT301_froam06             
;
PROBLEM: _G Main Residue Disorder ..............(Resd  1  ) .. 15% 
RESPONSE: Chain C17-C18-C19-C20-O1 is modeled as disordered 
over two positions (0.757(6):0.243(6)).
;

_vrf_PLAT860_froam06             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 51 
RESPONSE: Analogous bond lengths and angles between the two
positions of the disordered alkyl chain were restrained to
be similar. Anisotropic displacement parameters for proximal
atoms were restrained to be similar.
;

_audit_creation_date             2023-01-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H32 I N O3 S'
_chemical_formula_sum            'C27 H32 I N O3 S'
_chemical_formula_weight         577.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.0403(3)
_cell_length_b                   10.7542(3)
_cell_length_c                   13.6818(2)
_cell_angle_alpha                82.958(2)
_cell_angle_beta                 72.346(2)
_cell_angle_gamma                62.821(3)
_cell_volume                     1252.07(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30966
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      80.0210
_cell_measurement_theta_min      3.3910
_shelx_estimated_absorpt_T_max   0.597
_shelx_estimated_absorpt_T_min   0.216
_exptl_absorpt_coefficient_mu    11.054
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42710
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.461
_diffrn_reflns_theta_min         3.391
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  28.00   0.50    0.05    --  -47.28  19.00 150.00   84
  2  ω    -14.00  28.00   0.50    0.05    --  -47.28  19.00 120.00   84
  3  ω    -14.00  28.00   0.50    0.05    --  -47.28  19.00   0.00   84
  4  ω    -14.00  28.00   0.50    0.05    --  -47.28  19.00 -30.00   84
  5  ω    -14.00  28.00   0.50    0.05    --  -47.28  19.00-120.00   84
  6  ω    -14.00  28.00   0.50    0.05    --  -47.28  19.00-150.00   84
  7  ω     25.00 120.00   0.50    0.05    --   47.28  77.00 -60.00  190
  8  ω     35.00 120.00   0.50    0.05    --   47.28  38.00 -60.00  170
  9  ω     97.00 178.00   0.50    0.10    --  113.25  61.00  30.00  162
 10  ω     25.00 120.00   0.50    0.05    --   47.28  77.00  30.00  190
 11  ω     91.00 178.00   0.50    0.10    --  113.25  77.00 -60.00  174
 12  ω     97.00 178.00   0.50    0.10    --  113.25  61.00 -90.00  162
 13  ω    101.00 178.00   0.50    0.10    --  113.25  45.00-150.00  154
 14  ω    101.00 178.00   0.50    0.10    --  113.25  30.00-180.00  154
 15  ω    101.00 178.00   0.50    0.10    --  113.25  30.00 -30.00  154
 16  ω    101.00 178.00   0.50    0.10    --  113.25  30.00  30.00  154
 17  ω    101.00 178.00   0.50    0.10    --  113.25  30.00  60.00  154
 18  ω    101.00 178.00   0.50    0.10    --  113.25  30.00  90.00  154
 19  ω    100.00 178.00   0.50    0.10    --  113.25  15.00 150.00  156
 20  ω     86.00 174.00   0.50    0.10    --  113.25 139.00  27.00  176
 21  ω     91.00 178.00   0.50    0.10    --  113.25 131.00-147.00  174
 22  ω     42.00  76.00   0.50    0.10    --  113.25 -61.00-180.00   68
 23  ω     42.00  76.00   0.50    0.10    --  113.25 -61.00-150.00   68
 24  ω     42.00  76.00   0.50    0.10    --  113.25 -61.00 -60.00   68
 25  ω     42.00  76.00   0.50    0.10    --  113.25 -61.00   0.00   68
 26  ω     42.00  76.00   0.50    0.10    --  113.25 -61.00  90.00   68
 27  ω     42.00  76.00   0.50    0.10    --  113.25 -61.00 120.00   68
 28  ω     42.00  76.00   0.50    0.10    --  113.25 -61.00 150.00   68
 29  ω     42.00 106.00   0.50    0.10    --  113.25 -94.00 120.00  128
 30  ω     43.00 116.00   0.50    0.10    --  113.25-131.00 141.00  146
 31  ω     38.00  97.00   0.50    0.05    --   47.28-131.00 141.00  118
 32  ω     42.00 122.00   0.50    0.10    --  113.25-139.00 -33.00  160
 33  ω     47.00 129.00   0.50    0.10    --  113.25-149.00 -35.44  164
 34  ω     44.00 111.00   0.50    0.10    --  113.25-125.00 -90.00  134
 35  ω     44.00 111.00   0.50    0.10    --  113.25-125.00-120.00  134
 36  ω     42.00 106.00   0.50    0.10    --  113.25 -94.00 -60.00  128
 37  ω     42.00 106.00   0.50    0.10    --  113.25 -94.00 -30.00  128
 38  ω     42.00 106.00   0.50    0.10    --  113.25 -94.00   0.00  128
 39  ω     42.00 106.00   0.50    0.10    --  113.25 -94.00  30.00  128
 40  ω     42.00 106.00   0.50    0.10    --  113.25 -94.00  60.00  128
 41  ω     42.00 106.00   0.50    0.10    --  113.25 -94.00  90.00  128
 42  ω     42.00 106.00   0.50    0.10    --  113.25 -94.00 150.00  128
 43  ω     42.00 103.00   0.50    0.05    --   47.28-139.00 -33.00  122
 44  ω     42.00 106.00   0.50    0.10    --  113.25 -94.00 -90.00  128
 45  ω    -96.00 -20.00   0.50    0.05    --  -47.28 139.00  27.00  152
 46  ω    -91.00 -21.00   0.50    0.10    --  -91.75 131.00-147.00  140
 47  ω    -90.00 -16.00   0.50    0.05    --  -47.28 131.00-147.00  148
 48  ω   -163.00 -95.00   0.50    0.10    --  -91.75 -77.00 150.00  136
 49  ω   -163.00 -69.00   0.50    0.10    --  -91.75 -77.00 120.00  188
 50  ω   -163.00 -69.00   0.50    0.10    --  -91.75 -77.00  45.09  188
 51  ω   -163.00 -69.00   0.50    0.10    --  -91.75 -76.00  -5.33  188
 52  ω   -163.00 -71.00   0.50    0.10    --  -91.75 -73.00 -86.79  184
 53  ω   -163.00 -71.00   0.50    0.10    --  -91.75 -72.00-135.99  184
 54  ω   -163.00 -69.00   0.50    0.10    --  -91.75 -77.00-180.00  188
 55  ω   -166.00 -78.00   0.50    0.10    --  -91.75 -15.00-180.00  176
 56  ω   -163.00 -75.00   0.50    0.10    --  -91.75 -61.00 -60.00  176
 57  ω   -119.00 -25.00   0.50    0.05    --  -47.28 -77.00 120.00  188
 58  ω   -119.00 -25.00   0.50    0.05    --  -47.28 -77.00 150.00  188
 59  ω   -119.00 -25.00   0.50    0.05    --  -47.28 -77.00  90.00  188
 60  ω   -119.00 -32.00   0.50    0.05    --  -47.28 -57.00 150.00  174
 61  ω   -119.00 -32.00   0.50    0.05    --  -47.28 -57.00   0.00  174
 62  ω   -119.00 -29.00   0.50    0.05    --  -47.28 -65.00 -45.61  180
 63  ω   -119.00 -25.00   0.50    0.05    --  -47.28 -77.00 -90.00  188
 64  ω   -119.00 -25.00   0.50    0.05    --  -47.28 -77.00-150.00  188
 65  ω   -119.00 -64.00   0.50    0.05    --  -47.28-139.00 -33.00  110
 66  ω   -157.00 -64.00   0.50    0.10    --  -91.75-139.00 -33.00  186
 67  ω   -118.00 -70.00   0.50    0.05    --  -47.28-131.00 141.00   96
 68  ω   -162.00 -70.00   0.50    0.10    --  -91.75-131.00 141.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0418507000
_diffrn_orient_matrix_UB_12      0.0045841000
_diffrn_orient_matrix_UB_13      -0.1179984000
_diffrn_orient_matrix_UB_21      -0.0845166000
_diffrn_orient_matrix_UB_22      0.1609530000
_diffrn_orient_matrix_UB_23      0.0056633000
_diffrn_orient_matrix_UB_31      0.1529311000
_diffrn_orient_matrix_UB_32      0.0037395000
_diffrn_orient_matrix_UB_33      -0.0034665000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5251
_reflns_number_total             5389
_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 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5389
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.088
_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)+(0.0291P)²+1.9228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0732
_refine_special_details          
;
Chain C17-C18-C19-C20-O1 is modeled as disordered  over two
positions (0.757(6):0.243(6)). Analogous bond lengths and
angles between the two positions were restrained to be
similar. Anisotropic displacement parameters for proximal
atoms were restrained to be similar.
;
_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, All O(H) groups
2. Restrained distances
 C1-C17 \\sim C1-C17'
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.2A
C17 \\sim C17': within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
4. Same fragment restrains
{C17, C18, C19, C20, O1} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C17', C18', C19', C20', O1'}
5. Others
 Sof(C17')=Sof(H17C)=Sof(H17D)=Sof(C18')=Sof(H18C)=Sof(H18D)=Sof(C19')=
 Sof(H19')=Sof(C20')=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(O1')=Sof(H1')=1-FVAR(1)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(O1)=Sof(H1)=FVAR(1)
6.a Riding coordinates:
 O1'(H1')
6.b Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C19(H19), C19'(H19')
6.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C17(H17A,
 H17B), C18(H18A,H18B), C17'(H17C,H17D), C18'(H18C,H18D)
6.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25), C26(H26)
6.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C20'(H20D,H20E,H20F), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.21946(2) 0.69963(2) 0.06311(2) 0.02861(6) Uani 1 1 d . . . . .
S1 S 0.35513(8) 0.32571(7) 0.23821(5) 0.02657(14) Uani 1 1 d . . . . .
O2 O 0.2141(2) 0.3223(2) 0.30246(16) 0.0327(4) Uani 1 1 d . . . . .
O3 O 0.3998(2) 0.3021(2) 0.13001(15) 0.0323(4) Uani 1 1 d . . . . .
N1 N 0.3359(3) 0.4831(2) 0.25342(17) 0.0245(4) Uani 1 1 d . . . . .
C1 C 0.4415(3) 0.7488(3) 0.14650(19) 0.0233(5) Uani 1 1 d D . . . .
C2 C 0.3870(3) 0.6610(3) 0.13779(19) 0.0233(5) Uani 1 1 d . . . . .
C3 C 0.4582(3) 0.5223(3) 0.1869(2) 0.0228(5) Uani 1 1 d . . . . .
H3 H 0.538367 0.447168 0.135304 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5309(3) 0.5566(3) 0.2593(2) 0.0221(5) Uani 1 1 d . . . . .
H4 H 0.629128 0.474072 0.265454 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5656(3) 0.6801(3) 0.2051(2) 0.0229(5) Uani 1 1 d . . . . .
C6 C 0.5602(3) 0.7826(3) 0.2765(2) 0.0242(5) Uani 1 1 d . . . . .
H6A H 0.562228 0.865665 0.237195 0.029 Uiso 1 1 calc R U . . .
H6B H 0.461014 0.814166 0.331999 0.029 Uiso 1 1 calc R U . . .
C7 C 0.6967(3) 0.7177(3) 0.3242(2) 0.0295(6) Uani 1 1 d . . . . .
H7A H 0.688715 0.788196 0.368667 0.035 Uiso 1 1 calc R U . . .
H7B H 0.691178 0.638380 0.367369 0.035 Uiso 1 1 calc R U . . .
C8 C 0.8525(3) 0.6663(4) 0.2414(3) 0.0367(7) Uani 1 1 d . . . . .
H8A H 0.861792 0.746619 0.201435 0.044 Uiso 1 1 calc R U . . .
H8B H 0.938873 0.621787 0.273776 0.044 Uiso 1 1 calc R U . . .
C9 C 0.8646(3) 0.5612(3) 0.1699(3) 0.0371(7) Uani 1 1 d . . . . .
H9A H 0.868025 0.476227 0.208514 0.045 Uiso 1 1 calc R U . . .
H9B H 0.962918 0.533844 0.113826 0.045 Uiso 1 1 calc R U . . .
C10 C 0.7270(3) 0.6213(3) 0.1239(2) 0.0295(6) Uani 1 1 d . . . . .
H10A H 0.735241 0.546997 0.082929 0.035 Uiso 1 1 calc R U . . .
H10B H 0.733844 0.696987 0.076672 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2956(3) 0.5395(3) 0.35349(19) 0.0224(5) Uani 1 1 d . . . . .
C12 C 0.4014(3) 0.5859(3) 0.35999(19) 0.0213(5) Uani 1 1 d . . . . .
C13 C 0.3789(3) 0.6435(3) 0.4530(2) 0.0238(5) Uani 1 1 d . . . . .
H13 H 0.451419 0.672662 0.460529 0.029 Uiso 1 1 calc R U . . .
C14 C 0.2489(3) 0.6581(3) 0.5350(2) 0.0266(5) Uani 1 1 d . . . . .
H14 H 0.232602 0.698715 0.598000 0.032 Uiso 1 1 calc R U . . .
C15 C 0.1437(3) 0.6138(3) 0.5252(2) 0.0264(5) Uani 1 1 d . . . . .
H15 H 0.055803 0.624982 0.581674 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1649(3) 0.5535(3) 0.4343(2) 0.0255(5) Uani 1 1 d . . . . .
H16 H 0.093140 0.522828 0.427379 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3915(10) 0.8930(4) 0.1034(6) 0.0290(16) Uani 0.757(6) 1 d D U P A 1
H17A H 0.372198 0.893284 0.036564 0.035 Uiso 0.757(6) 1 calc R U P A 1
H17B H 0.475076 0.922409 0.092165 0.035 Uiso 0.757(6) 1 calc R U P A 1
C18 C 0.2410(5) 0.9958(4) 0.1793(3) 0.0293(9) Uani 0.757(6) 1 d D U P A 1
H18A H 0.164662 0.956544 0.198821 0.035 Uiso 0.757(6) 1 calc R U P A 1
H18B H 0.265730 1.003885 0.242287 0.035 Uiso 0.757(6) 1 calc R U P A 1
C19 C 0.1661(5) 1.1410(4) 0.1369(3) 0.0337(10) Uani 0.757(6) 1 d D U P A 1
H19 H 0.244713 1.178681 0.111173 0.040 Uiso 0.757(6) 1 calc R U P A 1
C20 C 0.0966(10) 1.1434(10) 0.0517(6) 0.0460(17) Uani 0.757(6) 1 d D U P A 1
H20A H 0.180234 1.089235 -0.007668 0.069 Uiso 0.757(6) 1 calc R U P A 1
H20B H 0.041424 1.240211 0.031757 0.069 Uiso 0.757(6) 1 calc R U P A 1
H20C H 0.023261 1.102318 0.076228 0.069 Uiso 0.757(6) 1 calc R U P A 1
O1 O 0.0404(4) 1.2286(4) 0.2200(3) 0.0465(10) Uani 0.757(6) 1 d D U P A 1
H1 H 0.085(6) 1.262(5) 0.251(4) 0.041(13) Uiso 0.757(6) 1 d . . P A 1
C17' C 0.421(4) 0.8875(11) 0.099(2) 0.028(2) Uani 0.243(6) 1 d D U P A 2
H17C H 0.382005 0.894971 0.038729 0.034 Uiso 0.243(6) 1 calc R U P A 2
H17D H 0.525874 0.883863 0.071605 0.034 Uiso 0.243(6) 1 calc R U P A 2
C18' C 0.3142(13) 1.0251(12) 0.1617(10) 0.031(3) Uani 0.243(6) 1 d D U P A 2
H18C H 0.337184 1.014012 0.228539 0.037 Uiso 0.243(6) 1 calc R U P A 2
H18D H 0.338363 1.100683 0.124821 0.037 Uiso 0.243(6) 1 calc R U P A 2
C19' C 0.1426(13) 1.0675(13) 0.1806(9) 0.033(2) Uani 0.243(6) 1 d D U P A 2
H19' H 0.126369 0.981201 0.192385 0.040 Uiso 0.243(6) 1 calc R U P A 2
C20' C 0.089(3) 1.140(3) 0.0876(14) 0.041(5) Uani 0.243(6) 1 d D U P A 2
H20D H 0.099187 1.227868 0.077151 0.061 Uiso 0.243(6) 1 calc R U P A 2
H20E H -0.019954 1.160739 0.098883 0.061 Uiso 0.243(6) 1 calc R U P A 2
H20F H 0.154110 1.079443 0.026827 0.061 Uiso 0.243(6) 1 calc R U P A 2
O1' O 0.0536(10) 1.1562(10) 0.2720(7) 0.035(2) Uani 0.243(6) 1 d D U P A 2
H1' H 0.098818 1.202473 0.280863 0.052 Uiso 0.243(6) 1 d R U P A 2
C21 C 0.5095(3) 0.2055(3) 0.2869(2) 0.0280(6) Uani 1 1 d . . . . .
C22 C 0.4829(4) 0.1810(3) 0.3915(2) 0.0323(6) Uani 1 1 d . . . . .
H22 H 0.380968 0.225888 0.436802 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6068(4) 0.0905(3) 0.4288(3) 0.0376(7) Uani 1 1 d . . . . .
H23 H 0.588741 0.073883 0.500363 0.045 Uiso 1 1 calc R U . . .
C24 C 0.7576(4) 0.0230(3) 0.3639(3) 0.0397(7) Uani 1 1 d . . . . .
C25 C 0.7807(4) 0.0472(3) 0.2589(3) 0.0429(8) Uani 1 1 d . . . . .
H25 H 0.882124 0.000213 0.213324 0.051 Uiso 1 1 calc R U . . .
C26 C 0.6589(4) 0.1382(3) 0.2196(3) 0.0376(7) Uani 1 1 d . . . . .
H26 H 0.676575 0.154602 0.148055 0.045 Uiso 1 1 calc R U . . .
C27 C 0.8922(5) -0.0734(4) 0.4054(4) 0.0574(10) Uani 1 1 d . . . . .
H27A H 0.951700 -0.024054 0.409710 0.086 Uiso 1 1 calc R U . . .
H27B H 0.960166 -0.155285 0.359610 0.086 Uiso 1 1 calc R U . . .
H27C H 0.852468 -0.103667 0.473890 0.086 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C2 2.084(3) . ?
S1 O2 1.436(2) . ?
S1 O3 1.429(2) . ?
S1 N1 1.645(2) . ?
S1 C21 1.761(3) . ?
N1 C3 1.488(3) . ?
N1 C11 1.432(3) . ?
C1 C2 1.321(4) . ?
C1 C5 1.536(4) . ?
C1 C17 1.500(5) . ?
C1 C17' 1.502(9) . ?
C2 C3 1.503(4) . ?
C3 H3 1.0000 . ?
C3 C4 1.558(4) . ?
C4 H4 1.0000 . ?
C4 C5 1.568(3) . ?
C4 C12 1.527(3) . ?
C5 C6 1.533(4) . ?
C5 C10 1.551(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.532(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.525(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.523(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.528(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.392(4) . ?
C11 C16 1.396(4) . ?
C12 C13 1.394(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(4) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.545(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.520(5) . ?
C19 H19 1.0000 . ?
C19 C20 1.522(8) . ?
C19 O1 1.441(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O1 H1 0.91(6) . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C17' C18' 1.544(16) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C18' C19' 1.511(13) . ?
C19' H19' 1.0000 . ?
C19' C20' 1.518(16) . ?
C19' O1' 1.453(12) . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
O1' H1' 0.8500 . ?
C21 C22 1.389(4) . ?
C21 C26 1.398(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(5) . ?
C24 C25 1.396(5) . ?
C24 C27 1.505(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(5) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 N1 106.10(12) . . ?
O2 S1 C21 107.65(13) . . ?
O3 S1 O2 120.29(12) . . ?
O3 S1 N1 106.16(12) . . ?
O3 S1 C21 108.50(13) . . ?
N1 S1 C21 107.51(12) . . ?
C3 N1 S1 118.04(17) . . ?
C11 N1 S1 121.12(18) . . ?
C11 N1 C3 106.3(2) . . ?
C2 C1 C5 110.0(2) . . ?
C2 C1 C17 124.7(5) . . ?
C2 C1 C17' 132.1(18) . . ?
C17 C1 C5 125.3(5) . . ?
C17' C1 C5 117.3(18) . . ?
C1 C2 I1 125.9(2) . . ?
C1 C2 C3 114.0(2) . . ?
C3 C2 I1 120.08(18) . . ?
N1 C3 C2 111.2(2) . . ?
N1 C3 H3 112.2 . . ?
N1 C3 C4 107.0(2) . . ?
C2 C3 H3 112.2 . . ?
C2 C3 C4 101.6(2) . . ?
C4 C3 H3 112.2 . . ?
C3 C4 H4 110.9 . . ?
C3 C4 C5 103.7(2) . . ?
C5 C4 H4 110.9 . . ?
C12 C4 C3 100.5(2) . . ?
C12 C4 H4 110.9 . . ?
C12 C4 C5 119.0(2) . . ?
C1 C5 C4 102.0(2) . . ?
C1 C5 C10 107.1(2) . . ?
C6 C5 C1 113.1(2) . . ?
C6 C5 C4 115.5(2) . . ?
C6 C5 C10 108.8(2) . . ?
C10 C5 C4 109.9(2) . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 112.6(2) . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 C6 111.0(2) . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 C7 110.2(2) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C8 C9 C10 111.8(2) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C5 C10 H10A 108.8 . . ?
C5 C10 H10B 108.8 . . ?
C9 C10 C5 113.7(2) . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 N1 111.1(2) . . ?
C12 C11 C16 123.0(2) . . ?
C16 C11 N1 125.9(2) . . ?
C11 C12 C4 110.6(2) . . ?
C11 C12 C13 118.3(2) . . ?
C13 C12 C4 131.0(2) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(2) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 H16 121.3 . . ?
C15 C16 C11 117.4(2) . . ?
C15 C16 H16 121.3 . . ?
C1 C17 H17A 109.8 . . ?
C1 C17 H17B 109.8 . . ?
C1 C17 C18 109.3(4) . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 C17 113.9(4) . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C18 C19 H19 109.7 . . ?
C18 C19 C20 112.8(5) . . ?
C20 C19 H19 109.7 . . ?
O1 C19 C18 107.3(4) . . ?
O1 C19 H19 109.7 . . ?
O1 C19 C20 107.5(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 O1 H1 105(3) . . ?
C1 C17' H17C 107.1 . . ?
C1 C17' H17D 107.1 . . ?
C1 C17' C18' 120.9(14) . . ?
H17C C17' H17D 106.8 . . ?
C18' C17' H17C 107.1 . . ?
C18' C17' H17D 107.1 . . ?
C17' C18' H18C 109.0 . . ?
C17' C18' H18D 109.0 . . ?
H18C C18' H18D 107.8 . . ?
C19' C18' C17' 113.1(18) . . ?
C19' C18' H18C 109.0 . . ?
C19' C18' H18D 109.0 . . ?
C18' C19' H19' 108.4 . . ?
C18' C19' C20' 110.4(14) . . ?
C20' C19' H19' 108.4 . . ?
O1' C19' C18' 109.6(9) . . ?
O1' C19' H19' 108.4 . . ?
O1' C19' C20' 111.5(12) . . ?
C19' C20' H20D 109.5 . . ?
C19' C20' H20E 109.5 . . ?
C19' C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19' O1' H1' 111.1 . . ?
C22 C21 S1 120.0(2) . . ?
C22 C21 C26 120.7(3) . . ?
C26 C21 S1 119.3(2) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 118.2(3) . . ?
C23 C24 C27 121.2(3) . . ?
C25 C24 C27 120.6(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(3) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 H26 120.5 . . ?
C25 C26 C21 119.0(3) . . ?
C25 C26 H26 120.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O2 0.91(6) 2.00(6) 2.900(4) 171(5) 1_565 yes
O1' H1' O2 0.85 2.18 3.030(9) 179.5 1_565 yes

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 C2 C3 N1 -49.4(3) . . . . ?
I1 C2 C3 C4 -162.96(16) . . . . ?
S1 N1 C3 C2 130.1(2) . . . . ?
S1 N1 C3 C4 -119.8(2) . . . . ?
S1 N1 C11 C12 127.0(2) . . . . ?
S1 N1 C11 C16 -55.6(3) . . . . ?
S1 C21 C22 C23 -177.5(2) . . . . ?
S1 C21 C26 C25 178.0(2) . . . . ?
O2 S1 N1 C3 -173.4(2) . . . . ?
O2 S1 N1 C11 52.6(2) . . . . ?
O2 S1 C21 C22 -31.6(3) . . . . ?
O2 S1 C21 C26 149.9(2) . . . . ?
O3 S1 N1 C3 -44.3(2) . . . . ?
O3 S1 N1 C11 -178.3(2) . . . . ?
O3 S1 C21 C22 -163.3(2) . . . . ?
O3 S1 C21 C26 18.2(3) . . . . ?
N1 S1 C21 C22 82.3(2) . . . . ?
N1 S1 C21 C26 -96.2(2) . . . . ?
N1 C3 C4 C5 -144.0(2) . . . . ?
N1 C3 C4 C12 -20.4(2) . . . . ?
N1 C11 C12 C4 -2.2(3) . . . . ?
N1 C11 C12 C13 -179.8(2) . . . . ?
N1 C11 C16 C15 -178.6(2) . . . . ?
C1 C2 C3 N1 131.2(2) . . . . ?
C1 C2 C3 C4 17.6(3) . . . . ?
C1 C5 C6 C7 -172.8(2) . . . . ?
C1 C5 C10 C9 174.5(2) . . . . ?
C1 C17 C18 C19 -171.5(6) . . . . ?
C1 C17' C18' C19' -75(3) . . . . ?
C2 C1 C5 C4 -18.3(3) . . . . ?
C2 C1 C5 C6 -143.0(2) . . . . ?
C2 C1 C5 C10 97.1(3) . . . . ?
C2 C1 C17 C18 84.0(8) . . . . ?
C2 C1 C17' C18' 105(3) . . . . ?
C2 C3 C4 C5 -27.4(2) . . . . ?
C2 C3 C4 C12 96.2(2) . . . . ?
C3 N1 C11 C12 -11.6(3) . . . . ?
C3 N1 C11 C16 165.9(3) . . . . ?
C3 C4 C5 C1 27.8(2) . . . . ?
C3 C4 C5 C6 150.9(2) . . . . ?
C3 C4 C5 C10 -85.6(2) . . . . ?
C3 C4 C12 C11 14.0(3) . . . . ?
C3 C4 C12 C13 -168.8(3) . . . . ?
C4 C5 C6 C7 70.1(3) . . . . ?
C4 C5 C10 C9 -75.4(3) . . . . ?
C4 C12 C13 C14 -179.5(2) . . . . ?
C5 C1 C2 I1 -178.89(17) . . . . ?
C5 C1 C2 C3 0.5(3) . . . . ?
C5 C1 C17 C18 -97.4(7) . . . . ?
C5 C1 C17' C18' -85(3) . . . . ?
C5 C4 C12 C11 126.2(2) . . . . ?
C5 C4 C12 C13 -56.6(4) . . . . ?
C5 C6 C7 C8 58.3(3) . . . . ?
C6 C5 C10 C9 51.9(3) . . . . ?
C6 C7 C8 C9 -57.2(3) . . . . ?
C7 C8 C9 C10 55.0(4) . . . . ?
C8 C9 C10 C5 -53.8(3) . . . . ?
C10 C5 C6 C7 -53.9(3) . . . . ?
C11 N1 C3 C2 -89.8(2) . . . . ?
C11 N1 C3 C4 20.3(3) . . . . ?
C11 C12 C13 C14 -2.4(4) . . . . ?
C12 C4 C5 C1 -82.6(3) . . . . ?
C12 C4 C5 C6 40.5(3) . . . . ?
C12 C4 C5 C10 164.0(2) . . . . ?
C12 C11 C16 C15 -1.4(4) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C11 -0.1(4) . . . . ?
C16 C11 C12 C4 -179.7(2) . . . . ?
C16 C11 C12 C13 2.7(4) . . . . ?
C17 C1 C2 I1 -0.1(5) . . . . ?
C17 C1 C2 C3 179.3(3) . . . . ?
C17 C1 C5 C4 162.9(4) . . . . ?
C17 C1 C5 C6 38.2(4) . . . . ?
C17 C1 C5 C10 -81.6(4) . . . . ?
C17 C18 C19 C20 69.1(7) . . . . ?
C17 C18 C19 O1 -172.7(6) . . . . ?
C17' C1 C2 I1 -8.7(11) . . . . ?
C17' C1 C2 C3 170.7(10) . . . . ?
C17' C1 C5 C4 169.9(9) . . . . ?
C17' C1 C5 C6 45.1(9) . . . . ?
C17' C1 C5 C10 -74.7(9) . . . . ?
C17' C18' C19' C20' -81.3(17) . . . . ?
C17' C18' C19' O1' 155.5(12) . . . . ?
C21 S1 N1 C3 71.6(2) . . . . ?
C21 S1 N1 C11 -62.3(2) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C21 C26 C25 -0.5(5) . . . . ?
C22 C23 C24 C25 -1.1(5) . . . . ?
C22 C23 C24 C27 178.9(3) . . . . ?
C23 C24 C25 C26 1.6(5) . . . . ?
C24 C25 C26 C21 -0.9(5) . . . . ?
C26 C21 C22 C23 1.0(4) . . . . ?
C27 C24 C25 C26 -178.4(3) . . . . ?

_olex2_submission_original_sample_id froam06
_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 2.090
_oxdiff_exptl_absorpt_empirical_full_min 0.720
