# Supplementary Information (SI) for RSC Sustainability.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_smt-409_auto
_database_code_depnum_ccdc_archive 'CCDC 2356138'
_audit_update_record             
;
2024-05-17 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;
_audit_creation_date             2024-05-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        SMT-409
_chemical_formula_moiety         'C26 H22 I N O4 S2'
_chemical_formula_sum            'C26 H22 I N O4 S2'
_chemical_formula_weight         603.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S I'
_chemical_oxdiff_usercomment     07-05-2024
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.6157(2)
_cell_length_b                   12.7786(4)
_cell_length_c                   24.7893(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.946(3)
_cell_angle_gamma                90
_cell_volume                     2411.05(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12831
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      29.9730
_cell_measurement_theta_min      3.2270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'whiteish colourless'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24651
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.115
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(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 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  77.00   0.50    3.00    --    5.38  38.00-120.00  146
  2  ω    -15.00  27.00   0.50    3.00    --   -5.22 -99.00-150.00   84
  3  ω    -22.00  25.00   0.50    3.00    --   -5.22 -99.00 -90.00   94
  4  ω    -22.00  26.00   0.50    3.00    --   -5.22 -99.00 -30.00   96
  5  ω    -15.00  26.00   0.50    3.00    --   -5.22 -99.00  30.00   82
  6  ω     -4.00  21.00   0.50    3.00    --   -5.22 -94.00  42.00   50
  7  ω    -56.00 -30.00   0.50    3.00    --   -5.22 -38.00  90.00   52
  8  ω    -18.00   8.00   0.50    3.00    --   -5.22  94.00 153.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0106464000
_diffrn_orient_matrix_UB_12      -0.0070401000
_diffrn_orient_matrix_UB_13      0.0280939000
_diffrn_orient_matrix_UB_21      -0.0363167000
_diffrn_orient_matrix_UB_22      0.0509352000
_diffrn_orient_matrix_UB_23      0.0017262000
_diffrn_orient_matrix_UB_31      -0.0851395000
_diffrn_orient_matrix_UB_32      -0.0208776000
_diffrn_orient_matrix_UB_33      -0.0052940000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3996
_reflns_number_total             4923
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4923
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.046
_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)+(0.0447P)²+1.6162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0922
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: I1(0.5) I2(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B)
3.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00J(H00J), C00M(H00M), C00N(H00N), C00O(H00O),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X)
3.c Idealised Me refined as rotating group:
 C00P(H00C,H00D,H00E), C00Y(H00F,H00G,H00K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S002 S 0.88086(10) 0.22164(7) 0.57297(3) 0.0360(2) Uani 1 1 d . . . . .
S003 S 0.02948(11) -0.14801(6) 0.69443(4) 0.0355(2) Uani 1 1 d . . . . .
O004 O 0.3683(3) 0.33385(17) 0.65951(10) 0.0356(5) Uani 1 1 d . . . . .
O005 O 0.7946(3) 0.10037(19) 0.71015(11) 0.0441(6) Uani 1 1 d . . . . .
O006 O 0.7858(3) 0.1251(2) 0.57706(11) 0.0490(7) Uani 1 1 d . . . . .
N007 N 0.5541(3) 0.19872(19) 0.68316(10) 0.0281(5) Uani 1 1 d . . . . .
O008 O 0.7925(3) 0.3109(2) 0.54940(10) 0.0509(7) Uani 1 1 d . . . . .
C009 C 0.6975(4) 0.4550(2) 0.64502(13) 0.0296(7) Uani 1 1 d . . . . .
C00A C 0.5507(4) 0.5219(2) 0.62490(12) 0.0286(6) Uani 1 1 d . . . . .
C00B C 0.5155(4) 0.3014(2) 0.66737(12) 0.0272(6) Uani 1 1 d . . . . .
C00C C 0.1819(4) -0.0434(2) 0.68910(13) 0.0298(7) Uani 1 1 d . . . . .
C00D C 1.0723(4) 0.1994(3) 0.53621(13) 0.0344(7) Uani 1 1 d . . . . .
C00E C 0.4263(4) 0.1166(2) 0.68575(13) 0.0278(6) Uani 1 1 d . . . . .
C00F C 0.8336(4) 0.2810(2) 0.68067(13) 0.0301(7) Uani 1 1 d . . . . .
C00G C 0.7321(4) 0.1812(3) 0.69331(13) 0.0323(7) Uani 1 1 d . . . . .
C00H C 0.5110(4) 0.6140(3) 0.65141(14) 0.0362(7) Uani 1 1 d . . . . .
H00H H 0.573986 0.632472 0.683745 0.043 Uiso 1 1 calc R U . . .
C00I C 0.4602(4) 0.4956(3) 0.57714(13) 0.0319(7) Uani 1 1 d . . . . .
H00I H 0.486838 0.432371 0.558950 0.038 Uiso 1 1 calc R U . . .
C00J C 0.3302(4) 0.5624(3) 0.55608(14) 0.0366(7) Uani 1 1 d . . . . .
H00J H 0.269302 0.545388 0.523160 0.044 Uiso 1 1 calc R U . . .
C00K C 0.6888(4) 0.3575(2) 0.66289(12) 0.0284(6) Uani 1 1 d . . . . .
C00L C 0.9697(4) 0.2542(3) 0.63824(13) 0.0330(7) Uani 1 1 d . . . . .
H00A H 1.041451 0.194595 0.651788 0.040 Uiso 1 1 calc R U . . .
H00B H 1.049351 0.314886 0.634645 0.040 Uiso 1 1 calc R U . . .
C00M C 0.2902(4) 0.6533(3) 0.58314(15) 0.0400(8) Uani 1 1 d . . . . .
H00M H 0.200908 0.698531 0.568981 0.048 Uiso 1 1 calc R U . . .
C00N C 0.3278(4) 0.1037(3) 0.73099(14) 0.0354(7) Uani 1 1 d . . . . .
H00N H 0.343161 0.149792 0.760866 0.042 Uiso 1 1 calc R U . . .
C00O C 0.2064(4) 0.0231(2) 0.73249(14) 0.0355(7) Uani 1 1 d . . . . .
H00O H 0.139357 0.013559 0.763741 0.043 Uiso 1 1 calc R U . . .
C00P C 0.9336(4) 0.3159(3) 0.73265(13) 0.0369(8) Uani 1 1 d . . . . .
H00C H 0.849519 0.330393 0.760774 0.055 Uiso 1 1 calc R U . . .
H00D H 1.001056 0.379368 0.725403 0.055 Uiso 1 1 calc R U . . .
H00E H 1.013803 0.260114 0.744857 0.055 Uiso 1 1 calc R U . . .
C00Q C 0.2799(5) -0.0289(3) 0.64387(15) 0.0420(8) Uani 1 1 d . . . . .
H00Q H 0.262682 -0.073890 0.613622 0.050 Uiso 1 1 calc R U . . .
C00R C 0.3798(5) 0.6788(3) 0.63087(16) 0.0434(9) Uani 1 1 d . . . . .
H00R H 0.351113 0.741083 0.649547 0.052 Uiso 1 1 calc R U . . .
C00S C 1.1597(5) 0.2839(3) 0.51494(16) 0.0462(9) Uani 1 1 d . . . . .
H00S H 1.116922 0.353086 0.519337 0.055 Uiso 1 1 calc R U . . .
C00T C 1.1310(5) 0.0989(3) 0.52878(16) 0.0451(9) Uani 1 1 d . . . . .
H00T H 1.068787 0.041186 0.542913 0.054 Uiso 1 1 calc R U . . .
C00U C 1.2840(5) 0.0828(3) 0.50005(17) 0.0495(9) Uani 1 1 d . . . . .
H00U H 1.325594 0.013781 0.494339 0.059 Uiso 1 1 calc R U . . .
C00V C 1.3724(5) 0.1654(3) 0.48044(15) 0.0485(9) Uani 1 1 d . . . . .
H00V H 1.477857 0.154254 0.461888 0.058 Uiso 1 1 calc R U . . .
C00W C 1.3108(6) 0.2654(3) 0.48714(17) 0.0555(11) Uani 1 1 d . . . . .
H00W H 1.372943 0.322633 0.472471 0.067 Uiso 1 1 calc R U . . .
C00X C 0.4034(5) 0.0506(3) 0.64219(15) 0.0438(9) Uani 1 1 d . . . . .
H00X H 0.471717 0.059554 0.611173 0.053 Uiso 1 1 calc R U . . .
C00Y C -0.1050(5) -0.1314(3) 0.63462(17) 0.0521(10) Uani 1 1 d . . . . .
H00F H -0.032288 -0.137301 0.602892 0.078 Uiso 1 1 calc R U . . .
H00G H -0.160346 -0.062154 0.635039 0.078 Uiso 1 1 calc R U . . .
H00K H -0.196147 -0.185523 0.633097 0.078 Uiso 1 1 calc R U . . .
I1 I 0.94285(18) 0.53058(9) 0.63468(5) 0.0268(3) Uani 0.5 1 d . . P . .
I2 I 0.9358(3) 0.53493(16) 0.63733(9) 0.0745(9) Uani 0.5 1 d . . P . .


_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
S002 O006 1.436(3) . ?
S002 O008 1.439(3) . ?
S002 C00D 1.768(3) . ?
S002 C00L 1.782(3) . ?
S003 C00C 1.778(3) . ?
S003 C00Y 1.786(4) . ?
O004 C00B 1.205(4) . ?
O005 C00G 1.206(4) . ?
N007 C00B 1.397(4) . ?
N007 C00E 1.435(4) . ?
N007 C00G 1.388(4) . ?
C009 C00A 1.481(4) . ?
C009 C00K 1.325(4) . ?
C009 I1 2.127(3) . ?
C009 I2 2.097(4) . ?
C00A C00H 1.385(5) . ?
C00A C00I 1.391(5) . ?
C00B C00K 1.509(4) . ?
C00C C00O 1.379(5) . ?
C00C C00Q 1.381(5) . ?
C00D C00S 1.382(5) . ?
C00D C00T 1.375(5) . ?
C00E C00N 1.380(4) . ?
C00E C00X 1.376(5) . ?
C00F C00G 1.530(4) . ?
C00F C00K 1.527(4) . ?
C00F C00L 1.540(4) . ?
C00F C00P 1.540(4) . ?
C00H H00H 0.9500 . ?
C00H C00R 1.382(5) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.396(5) . ?
C00J H00J 0.9500 . ?
C00J C00M 1.381(5) . ?
C00L H00A 0.9900 . ?
C00L H00B 0.9900 . ?
C00M H00M 0.9500 . ?
C00M C00R 1.385(5) . ?
C00N H00N 0.9500 . ?
C00N C00O 1.386(4) . ?
C00O H00O 0.9500 . ?
C00P H00C 0.9800 . ?
C00P H00D 0.9800 . ?
C00P H00E 0.9800 . ?
C00Q H00Q 0.9500 . ?
C00Q C00X 1.386(5) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00W 1.381(6) . ?
C00T H00T 0.9500 . ?
C00T C00U 1.401(5) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.351(6) . ?
C00V H00V 0.9500 . ?
C00V C00W 1.373(6) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Y H00F 0.9800 . ?
C00Y H00G 0.9800 . ?
C00Y H00K 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
O006 S002 O008 118.69(17) . . ?
O006 S002 C00D 108.97(16) . . ?
O006 S002 C00L 108.28(16) . . ?
O008 S002 C00D 107.49(16) . . ?
O008 S002 C00L 109.96(16) . . ?
C00D S002 C00L 102.20(15) . . ?
C00C S003 C00Y 101.90(17) . . ?
C00B N007 C00E 124.3(2) . . ?
C00G N007 C00B 113.4(2) . . ?
C00G N007 C00E 122.2(3) . . ?
C00A C009 I1 110.7(2) . . ?
C00A C009 I2 109.5(2) . . ?
C00K C009 C00A 127.6(3) . . ?
C00K C009 I1 121.5(2) . . ?
C00K C009 I2 122.8(2) . . ?
I2 C009 I1 2.67(9) . . ?
C00H C00A C009 120.3(3) . . ?
C00H C00A C00I 120.0(3) . . ?
C00I C00A C009 119.5(3) . . ?
O004 C00B N007 123.6(3) . . ?
O004 C00B C00K 129.5(3) . . ?
N007 C00B C00K 106.9(2) . . ?
C00O C00C S003 118.5(2) . . ?
C00O C00C C00Q 119.2(3) . . ?
C00Q C00C S003 122.3(3) . . ?
C00S C00D S002 119.2(3) . . ?
C00T C00D S002 119.8(3) . . ?
C00T C00D C00S 121.0(3) . . ?
C00N C00E N007 120.8(3) . . ?
C00X C00E N007 118.8(3) . . ?
C00X C00E C00N 120.5(3) . . ?
C00G C00F C00L 108.1(3) . . ?
C00G C00F C00P 108.0(3) . . ?
C00K C00F C00G 103.2(2) . . ?
C00K C00F C00L 116.2(3) . . ?
C00K C00F C00P 112.9(3) . . ?
C00P C00F C00L 108.1(2) . . ?
O005 C00G N007 125.0(3) . . ?
O005 C00G C00F 126.1(3) . . ?
N007 C00G C00F 109.0(3) . . ?
C00A C00H H00H 120.0 . . ?
C00R C00H C00A 120.0(3) . . ?
C00R C00H H00H 120.0 . . ?
C00A C00I H00I 120.2 . . ?
C00A C00I C00J 119.6(3) . . ?
C00J C00I H00I 120.2 . . ?
C00I C00J H00J 120.0 . . ?
C00M C00J C00I 119.9(3) . . ?
C00M C00J H00J 120.0 . . ?
C009 C00K C00B 121.7(3) . . ?
C009 C00K C00F 130.9(3) . . ?
C00B C00K C00F 107.4(2) . . ?
S002 C00L H00A 108.4 . . ?
S002 C00L H00B 108.4 . . ?
C00F C00L S002 115.4(2) . . ?
C00F C00L H00A 108.4 . . ?
C00F C00L H00B 108.4 . . ?
H00A C00L H00B 107.5 . . ?
C00J C00M H00M 119.9 . . ?
C00J C00M C00R 120.1(3) . . ?
C00R C00M H00M 119.9 . . ?
C00E C00N H00N 120.3 . . ?
C00E C00N C00O 119.4(3) . . ?
C00O C00N H00N 120.3 . . ?
C00C C00O C00N 120.7(3) . . ?
C00C C00O H00O 119.7 . . ?
C00N C00O H00O 119.7 . . ?
C00F C00P H00C 109.5 . . ?
C00F C00P H00D 109.5 . . ?
C00F C00P H00E 109.5 . . ?
H00C C00P H00D 109.5 . . ?
H00C C00P H00E 109.5 . . ?
H00D C00P H00E 109.5 . . ?
C00C C00Q H00Q 119.7 . . ?
C00C C00Q C00X 120.6(3) . . ?
C00X C00Q H00Q 119.7 . . ?
C00H C00R C00M 120.2(3) . . ?
C00H C00R H00R 119.9 . . ?
C00M C00R H00R 119.9 . . ?
C00D C00S H00S 120.7 . . ?
C00W C00S C00D 118.5(4) . . ?
C00W C00S H00S 120.7 . . ?
C00D C00T H00T 120.5 . . ?
C00D C00T C00U 119.0(3) . . ?
C00U C00T H00T 120.5 . . ?
C00T C00U H00U 119.9 . . ?
C00V C00U C00T 120.1(4) . . ?
C00V C00U H00U 119.9 . . ?
C00U C00V H00V 119.8 . . ?
C00U C00V C00W 120.5(4) . . ?
C00W C00V H00V 119.8 . . ?
C00S C00W H00W 119.6 . . ?
C00V C00W C00S 120.9(4) . . ?
C00V C00W H00W 119.6 . . ?
C00E C00X C00Q 119.6(3) . . ?
C00E C00X H00X 120.2 . . ?
C00Q C00X H00X 120.2 . . ?
S003 C00Y H00F 109.5 . . ?
S003 C00Y H00G 109.5 . . ?
S003 C00Y H00K 109.5 . . ?
H00F C00Y H00G 109.5 . . ?
H00F C00Y H00K 109.5 . . ?
H00G C00Y H00K 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S002 C00D C00S C00W 178.9(3) . . . . ?
S002 C00D C00T C00U -179.3(3) . . . . ?
S003 C00C C00O C00N 177.9(3) . . . . ?
S003 C00C C00Q C00X -177.0(3) . . . . ?
O004 C00B C00K C009 -4.7(5) . . . . ?
O004 C00B C00K C00F 176.6(3) . . . . ?
O006 S002 C00D C00S 163.1(3) . . . . ?
O006 S002 C00D C00T -16.3(3) . . . . ?
O006 S002 C00L C00F -66.3(3) . . . . ?
N007 C00B C00K C009 175.3(3) . . . . ?
N007 C00B C00K C00F -3.3(3) . . . . ?
N007 C00E C00N C00O -179.5(3) . . . . ?
N007 C00E C00X C00Q -179.7(3) . . . . ?
O008 S002 C00D C00S 33.3(3) . . . . ?
O008 S002 C00D C00T -146.1(3) . . . . ?
O008 S002 C00L C00F 64.8(3) . . . . ?
C009 C00A C00H C00R 176.6(3) . . . . ?
C009 C00A C00I C00J -175.5(3) . . . . ?
C00A C009 C00K C00B -2.9(5) . . . . ?
C00A C009 C00K C00F 175.4(3) . . . . ?
C00A C00H C00R C00M -1.4(5) . . . . ?
C00A C00I C00J C00M -1.0(5) . . . . ?
C00B N007 C00E C00N -84.9(4) . . . . ?
C00B N007 C00E C00X 95.1(4) . . . . ?
C00B N007 C00G O005 175.8(3) . . . . ?
C00B N007 C00G C00F -3.1(4) . . . . ?
C00C C00Q C00X C00E -1.0(6) . . . . ?
C00D S002 C00L C00F 178.7(2) . . . . ?
C00D C00S C00W C00V 0.4(6) . . . . ?
C00D C00T C00U C00V 0.5(6) . . . . ?
C00E N007 C00B O004 7.7(5) . . . . ?
C00E N007 C00B C00K -172.3(3) . . . . ?
C00E N007 C00G O005 -7.7(5) . . . . ?
C00E N007 C00G C00F 173.3(3) . . . . ?
C00E C00N C00O C00C -0.7(5) . . . . ?
C00G N007 C00B O004 -175.9(3) . . . . ?
C00G N007 C00B C00K 4.1(3) . . . . ?
C00G N007 C00E C00N 99.1(4) . . . . ?
C00G N007 C00E C00X -81.0(4) . . . . ?
C00G C00F C00K C009 -177.0(3) . . . . ?
C00G C00F C00K C00B 1.5(3) . . . . ?
C00G C00F C00L S002 68.0(3) . . . . ?
C00H C00A C00I C00J 0.3(5) . . . . ?
C00I C00A C00H C00R 0.9(5) . . . . ?
C00I C00J C00M C00R 0.6(5) . . . . ?
C00J C00M C00R C00H 0.6(5) . . . . ?
C00K C009 C00A C00H 117.6(4) . . . . ?
C00K C009 C00A C00I -66.7(4) . . . . ?
C00K C00F C00G O005 -178.1(3) . . . . ?
C00K C00F C00G N007 0.8(3) . . . . ?
C00K C00F C00L S002 -47.3(3) . . . . ?
C00L S002 C00D C00S -82.4(3) . . . . ?
C00L S002 C00D C00T 98.1(3) . . . . ?
C00L C00F C00G O005 58.3(4) . . . . ?
C00L C00F C00G N007 -122.8(3) . . . . ?
C00L C00F C00K C009 -58.9(5) . . . . ?
C00L C00F C00K C00B 119.6(3) . . . . ?
C00N C00E C00X C00Q 0.2(6) . . . . ?
C00O C00C C00Q C00X 0.8(6) . . . . ?
C00P C00F C00G O005 -58.5(4) . . . . ?
C00P C00F C00G N007 120.5(3) . . . . ?
C00P C00F C00K C009 66.8(4) . . . . ?
C00P C00F C00K C00B -114.8(3) . . . . ?
C00P C00F C00L S002 -175.3(2) . . . . ?
C00Q C00C C00O C00N 0.0(5) . . . . ?
C00S C00D C00T C00U 1.3(6) . . . . ?
C00T C00D C00S C00W -1.7(6) . . . . ?
C00T C00U C00V C00W -1.8(6) . . . . ?
C00U C00V C00W C00S 1.4(6) . . . . ?
C00X C00E C00N C00O 0.6(5) . . . . ?
C00Y S003 C00C C00O 128.4(3) . . . . ?
C00Y S003 C00C C00Q -53.7(3) . . . . ?
I1 C009 C00A C00H -68.2(3) . . . . ?
I1 C009 C00A C00I 107.5(3) . . . . ?
I1 C009 C00K C00B -176.5(2) . . . . ?
I1 C009 C00K C00F 1.8(5) . . . . ?
I2 C009 C00A C00H -65.6(3) . . . . ?
I2 C009 C00A C00I 110.1(3) . . . . ?
I2 C009 C00K C00B -179.2(2) . . . . ?
I2 C009 C00K C00F -0.9(5) . . . . ?

_olex2_submission_original_sample_id SMT-409
_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 1.440
_oxdiff_exptl_absorpt_empirical_full_min 0.704
