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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vsc336
_database_code_depnum_ccdc_archive 'CCDC 2453810'
loop_
_audit_author_name
_audit_author_address
'Pedro Santiago'
;University of Sao Paulo
Brazil
;
_audit_update_record             
;
2025-05-24 deposited with the CCDC.	2025-11-17 downloaded from the CCDC.
;
_audit_creation_date             2025-05-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        
(2-(hydroxy(phenyl)methyl)-3-phenylcyclopropyl)(phenyl)methanone
_chemical_formula_moiety         'C23 H20 O2'
_chemical_formula_sum            'C23 H20 O2'
_chemical_formula_weight         328.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         C23H20O2
_chemical_oxdiff_usercomment     
'Amostra VSC336_Viktor e prof Antonio Burtoloso IQSC'
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'
O O 0.0492 0.0322 '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                   15.78939(10)
_cell_length_b                   5.44717(4)
_cell_length_c                   20.06449(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.3868(6)
_cell_angle_gamma                90
_cell_volume                     1725.66(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29463
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      79.1860
_cell_measurement_theta_min      2.8650
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0298
-1 0 1 0.0337
0 1 -2 0.1232
2 0 -1 0.0392
-2 0 1 0.0402
0 1 -1 0.1330
2 -1 0 0.1352
0 0 1 0.0298
0 0 -1 0.0349
-1 0 -2 0.0325
0 -1 0 0.1424

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9995 0.0000 -0.9991 0.0093 0.0333 0.1187
-0.9995 -0.0000 0.9991 -0.0093 -0.0333 -0.1187
0.0009 0.9994 -1.9971 -0.2886 0.1098 0.0899
1.9989 -0.0001 -0.9989 0.0232 -0.0040 0.2077
-1.9989 0.0001 0.9989 -0.0232 0.0040 -0.2077
0.0008 0.9993 -0.9978 -0.2839 0.0393 0.0602
1.9981 -0.9994 -0.0011 0.3071 -0.0433 0.1475
-0.0002 -0.0001 0.9993 0.0047 -0.0706 -0.0297
0.0002 0.0001 -0.9993 -0.0047 0.0706 0.0297
-0.9991 0.0003 -1.9988 -0.0232 0.1784 -0.0296
-0.0006 -0.9992 -0.0014 0.2792 0.0313 -0.0305

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40821
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.072
_diffrn_reflns_theta_min         5.604
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_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 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -10.00   0.50    0.20    --  -48.90 121.00  47.00  148
  2  ω    -84.00 -10.00   0.50    0.20    --  -48.90 121.00  47.00  148
  3  ω   -121.00 -55.00   0.50    0.20    --  -48.90-152.00 165.00  132
  4  ω     32.00  91.00   0.50    0.20    --   48.90-121.00 -34.00  118
  5  ω     48.00 112.00   0.50    0.20    --   48.90-152.00 165.00  128
  6  ω   -159.00 -76.00   0.50    0.80    --  -90.00-121.00 -34.00  166
  7  ω     98.00 178.00   0.50    0.80    --  111.50 121.00  47.00  160
  8  ω     48.00 130.00   0.50    0.80    --  111.50-152.00 165.00  164
  9  ω     42.00 110.00   0.50    0.80    --  111.50-121.00 -34.00  136
 10  ω     -3.00  26.00   0.50    0.20    --  -48.90  19.00-120.00   58
 11  ω     -3.00  26.00   0.50    0.20    --  -48.90  19.00-150.00   58
 12  ω    -38.00  23.00   0.50    0.20    --  -48.90  38.00 120.00  122
 13  ω     -3.00  26.00   0.50    0.20    --  -48.90  19.00 150.00   58
 14  ω     -3.00  26.00   0.50    0.20    --  -48.90  19.00 -30.00   58
 15  ω     -3.00  26.00   0.50    0.20    --  -48.90  19.00 -90.00   58
 16  ω     -3.00  26.00   0.50    0.20    --  -48.90  19.00  60.00   58
 17  ω    -38.00  23.00   0.50    0.20    --  -48.90  38.00-180.00  122
 18  ω   -161.00-106.00   0.50    0.80    --  -90.00 -61.00 -90.00  110
 19  ω   -161.00-110.00   0.50    0.80    --  -90.00 -77.00-120.00  102
 20  ω     40.00 105.00   0.50    0.80    --  111.50 -95.00 -30.00  130
 21  ω    101.00 159.00   0.50    0.80    --  111.50  15.00 -30.00  116
 22  ω    101.00 178.00   0.50    0.80    --  111.50  30.00-120.00  154
 23  ω    101.00 178.00   0.50    0.80    --  111.50  30.00-120.00  154
 24  ω    101.00 178.00   0.50    0.80    --  111.50  30.00 -90.00  154
 25  ω    101.00 159.00   0.50    0.80    --  111.50  15.00-180.00  116
 26  ω    106.00 178.00   0.50    0.80    --  111.50  61.00 120.00  144
 27  ω    101.00 159.00   0.50    0.80    --  111.50  15.00-180.00  116
 28  ω     40.00 105.00   0.50    0.80    --  111.50 -95.00 120.00  130
 29  ω     42.00 111.00   0.50    0.80    --  111.50-125.00 -60.00  138
 30  ω     42.00 111.00   0.50    0.80    --  111.50-125.00-150.00  138
 31  ω    101.00 178.00   0.50    0.80    --  111.50  30.00 -90.00  154
 32  ω     40.00 115.00   0.50    0.80    --  111.50 -77.00 -90.00  150
 33  ω    144.00 178.00   0.50    0.80    --  111.50  77.00-180.00   68
 34  ω     42.00 103.00   0.50    0.80    --  111.50 -95.00  90.00  122
 35  ω     40.00  76.00   0.50    0.80    --  111.50 -61.00 -60.00   72
 36  ω    133.00 158.00   0.50    0.80    --  111.50  15.00 120.00   50
 37  ω     93.00 122.00   0.50    0.80    --  111.50 -88.00 178.92   58
 38  ω    119.00 158.00   0.50    0.80    --  111.50  77.00 -90.00   78
 39  ω    138.00 164.00   0.50    0.80    --  111.50 125.00 120.00   52
 40  ω     40.00  77.00   0.50    0.80    --  111.50 -61.00  30.00   74
 41  ω     41.00  78.00   0.50    0.80    --  111.50 -61.00 120.00   74
 42  ω     50.00  82.00   0.50    0.80    --  111.50-125.00   0.00   64
 43  ω    100.00 150.00   0.50    0.80    --  111.50 125.00-150.00  100
 44  ω     40.00  70.00   0.50    0.80    --  111.50 -77.00   0.00   60
 45  ω     44.00  69.00   0.50    0.80    --  111.50 -61.00  90.00   50
 46  ω     74.00 100.00   0.50    0.80    --  111.50-125.00  60.00   52
 47  ω    118.00 143.00   0.50    0.80    --  111.50  61.00  60.00   50
 48  ω     61.00  88.00   0.50    0.80    --  111.50 -77.00-180.00   54
 49  ω     94.00 132.00   0.50    0.80    --  111.50 -77.00-180.00   76
 50  ω    108.00 160.00   0.50    0.80    --  111.50  61.00 -60.00  104
 51  ω     69.00 104.00   0.50    0.80    --  111.50 -95.00-180.00   70
 52  ω     49.00 105.00   0.50    0.80    --  111.50 -95.00   0.00  112
 53  ω     51.00 101.00   0.50    0.80    --  111.50-125.00 150.00  100
 54  ω    103.00 139.00   0.50    0.80    --  111.50  15.00 -90.00   72
 55  ω     58.00  84.00   0.50    0.80    --  111.50 -77.00 -90.00   52
 56  ω    126.00 152.00   0.50    0.80    --  111.50 125.00 150.00   52
 57  ω     79.00 105.00   0.50    0.80    --  111.50 -95.00  30.00   52
 58  ω     43.00  71.00   0.50    0.80    --  111.50-125.00  60.00   56
 59  ω    120.00 166.00   0.50    0.80    --  111.50  77.00 -60.00   92
 60  ω    108.00 146.00   0.50    0.80    --  111.50  61.00 -30.00   76
 61  ω     41.00  74.00   0.50    0.80    --  111.50 -61.00 -90.00   66
 62  ω    134.00 162.00   0.50    0.80    --  111.50  45.00 -90.00   56
 63  ω    101.00 127.00   0.50    0.80    --  111.50 -86.00 -83.19   52
 64  ω    106.00 132.00   0.50    0.80    --  111.50  15.00 150.00   52
 65  ω     54.00 105.00   0.50    0.80    --  111.50 -95.00-150.00  102
 66  ω     65.00 105.00   0.50    0.80    --  111.50 -95.00  60.00   80
 67  ω     60.00 103.00   0.50    0.80    --  111.50 -95.00 150.00   86
 68  ω    101.00 127.00   0.50    0.80    --  111.50  30.00  30.00   52
 69  ω    137.00 162.00   0.50    0.80    --  111.50  77.00   0.00   50
 70  ω    107.00 136.00   0.50    0.80    --  111.50  61.00   0.00   58
 71  ω    107.00 133.00   0.50    0.80    --  111.50  45.00 -60.00   52
 72  ω    103.00 137.00   0.50    0.80    --  111.50  30.00 -60.00   68
 73  ω    106.00 131.00   0.50    0.80    --  111.50 -77.00  30.00   50
 74  ω    107.00 149.00   0.50    0.80    --  111.50  45.00  60.00   84
 75  ω    102.00 136.00   0.50    0.80    --  111.50  45.00  30.00   68
 76  ω     41.00  76.00   0.50    0.80    --  111.50 -77.00  30.00   70
 77  ω     53.00  79.00   0.50    0.80    --  111.50 -77.00-150.00   52
 78  ω    107.00 133.00   0.50    0.80    --  111.50 -77.00-150.00   52
 79  ω    100.00 126.00   0.50    0.80    --  111.50 -77.00 -30.00   52
 80  ω     42.00  77.00   0.50    0.80    --  111.50 -61.00-150.00   70
 81  ω    111.00 137.00   0.50    0.80    --  111.50 152.00-152.00   52
;
_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      0.0139167000
_diffrn_orient_matrix_UB_12      -0.2794841000
_diffrn_orient_matrix_UB_13      0.0046312000
_diffrn_orient_matrix_UB_21      -0.0373083000
_diffrn_orient_matrix_UB_22      -0.0312074000
_diffrn_orient_matrix_UB_23      -0.0706261000
_diffrn_orient_matrix_UB_31      0.0890840000
_diffrn_orient_matrix_UB_32      0.0305391000
_diffrn_orient_matrix_UB_33      -0.0297140000
_diffrn_oxdiff_digest_hkl        
;
432e7918b80bbecb28f8dd3928dae2b5ff1e0c
;
_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                3092
_reflns_number_total             3284
_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 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.118a 64-bit (release 27-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+0.8143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C17(H17), C9(H9), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C1(H1), C5(H5), C13(H13), C16(H16), C14(H14), C23(H23), C19(H19),
 C4(H4), C2(H2A), C3(H3), C21(H21), C20(H20), C22(H22), C15(H15)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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
O2 O 0.72188(5) 0.53708(16) 0.75399(4) 0.0263(2) Uani 1 1 d . . . . .
H2 H 0.747779 0.671755 0.754860 0.039 Uiso 1 1 calc R U . . .
O1 O 0.54543(6) 0.79742(15) 0.66290(4) 0.0262(2) Uani 1 1 d . . . . .
C6 C 0.59235(7) 0.5493(2) 0.57414(5) 0.0185(2) Uani 1 1 d . . . . .
C18 C 0.64133(7) 0.5505(2) 0.85817(6) 0.0189(2) Uani 1 1 d . . . . .
C12 C 0.38423(7) 0.0610(2) 0.72914(6) 0.0211(2) Uani 1 1 d . . . . .
H12 H 0.391078 0.077010 0.682342 0.025 Uiso 1 1 calc R U . . .
C11 C 0.43014(7) 0.2121(2) 0.77166(6) 0.0184(2) Uani 1 1 d . . . . .
C8 C 0.54440(7) 0.3716(2) 0.68607(5) 0.0175(2) Uani 1 1 d . . . . .
H8 H 0.539004 0.210520 0.662527 0.021 Uiso 1 1 calc R U . . .
C17 C 0.63940(7) 0.5675(2) 0.78263(5) 0.0188(2) Uani 1 1 d . . . . .
H17 H 0.615413 0.729845 0.768888 0.023 Uiso 1 1 calc R U . . .
C9 C 0.49090(7) 0.4038(2) 0.74810(5) 0.0180(2) Uani 1 1 d . . . . .
H9 H 0.472074 0.576355 0.756349 0.022 Uiso 1 1 calc R U . . .
C10 C 0.58397(7) 0.3642(2) 0.75604(5) 0.0182(2) Uani 1 1 d . . . . .
H10 H 0.600113 0.196291 0.771762 0.022 Uiso 1 1 calc R U . . .
C7 C 0.55988(7) 0.5893(2) 0.64335(6) 0.0193(2) Uani 1 1 d . . . . .
C1 C 0.63825(7) 0.3419(2) 0.55598(6) 0.0218(2) Uani 1 1 d . . . . .
H1 H 0.651556 0.219847 0.588198 0.026 Uiso 1 1 calc R U . . .
C5 C 0.57404(7) 0.7283(2) 0.52674(6) 0.0212(2) Uani 1 1 d . . . . .
H5 H 0.544327 0.872412 0.539423 0.025 Uiso 1 1 calc R U . . .
C13 C 0.32836(7) -0.1133(2) 0.75380(6) 0.0228(3) Uani 1 1 d . . . . .
H13 H 0.297443 -0.215300 0.723929 0.027 Uiso 1 1 calc R U . . .
C16 C 0.41870(8) 0.1855(2) 0.84037(6) 0.0246(3) Uani 1 1 d . . . . .
H16 H 0.449697 0.286763 0.870381 0.030 Uiso 1 1 calc R U . . .
C14 C 0.31774(7) -0.1383(2) 0.82192(6) 0.0242(3) Uani 1 1 d . . . . .
H14 H 0.279963 -0.258287 0.838956 0.029 Uiso 1 1 calc R U . . .
C23 C 0.68732(7) 0.3657(2) 0.88987(6) 0.0236(3) Uani 1 1 d . . . . .
H23 H 0.722107 0.259119 0.864476 0.028 Uiso 1 1 calc R U . . .
C19 C 0.59169(7) 0.7072(2) 0.89610(6) 0.0239(3) Uani 1 1 d . . . . .
H19 H 0.560747 0.835253 0.874948 0.029 Uiso 1 1 calc R U . . .
C4 C 0.59884(8) 0.6979(2) 0.46127(6) 0.0252(3) Uani 1 1 d . . . . .
H4 H 0.585052 0.819178 0.428944 0.030 Uiso 1 1 calc R U . . .
C2 C 0.66460(8) 0.3144(2) 0.49015(6) 0.0266(3) Uani 1 1 d . . . . .
H2A H 0.696876 0.174784 0.477681 0.032 Uiso 1 1 calc R U . . .
C3 C 0.64374(8) 0.4908(3) 0.44286(6) 0.0272(3) Uani 1 1 d . . . . .
H3 H 0.660304 0.469301 0.397802 0.033 Uiso 1 1 calc R U . . .
C21 C 0.63207(8) 0.4918(3) 0.99593(6) 0.0282(3) Uani 1 1 d . . . . .
H21 H 0.628399 0.470393 1.042817 0.034 Uiso 1 1 calc R U . . .
C20 C 0.58703(8) 0.6778(2) 0.96487(6) 0.0281(3) Uani 1 1 d . . . . .
H20 H 0.552908 0.785450 0.990505 0.034 Uiso 1 1 calc R U . . .
C22 C 0.68248(8) 0.3369(2) 0.95853(6) 0.0275(3) Uani 1 1 d . . . . .
H22 H 0.713906 0.210314 0.979907 0.033 Uiso 1 1 calc R U . . .
C15 C 0.36259(8) 0.0129(3) 0.86509(6) 0.0279(3) Uani 1 1 d . . . . .
H15 H 0.354832 -0.001835 0.911825 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 H2 0.8400 . ?
O2 C17 1.4367(13) . ?
O1 C7 1.2217(14) . ?
C6 C7 1.4995(15) . ?
C6 C1 1.3918(17) . ?
C6 C5 1.3913(17) . ?
C18 C17 1.5186(15) . ?
C18 C23 1.3921(17) . ?
C18 C19 1.3893(16) . ?
C12 H12 0.9500 . ?
C12 C11 1.3864(16) . ?
C12 C13 1.3893(17) . ?
C11 C9 1.4968(15) . ?
C11 C16 1.3991(16) . ?
C8 H8 1.0000 . ?
C8 C9 1.5190(15) . ?
C8 C10 1.5334(15) . ?
C8 C7 1.4841(15) . ?
C17 H17 1.0000 . ?
C17 C10 1.5068(16) . ?
C9 H9 1.0000 . ?
C9 C10 1.4928(15) . ?
C10 H10 1.0000 . ?
C1 H1 0.9500 . ?
C1 C2 1.3955(17) . ?
C5 H5 0.9500 . ?
C5 C4 1.3833(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.3849(17) . ?
C16 H16 0.9500 . ?
C16 C15 1.3857(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.3863(18) . ?
C23 H23 0.9500 . ?
C23 C22 1.3891(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.3916(17) . ?
C4 H4 0.9500 . ?
C4 C3 1.3839(19) . ?
C2 H2A 0.9500 . ?
C2 C3 1.3886(19) . ?
C3 H3 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.3838(19) . ?
C21 C22 1.3846(19) . ?
C20 H20 0.9500 . ?
C22 H22 0.9500 . ?
C15 H15 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 O2 H2 109.5 . . ?
C1 C6 C7 122.85(10) . . ?
C5 C6 C7 117.41(10) . . ?
C5 C6 C1 119.73(10) . . ?
C23 C18 C17 120.47(10) . . ?
C19 C18 C17 120.10(10) . . ?
C19 C18 C23 119.24(11) . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.14(11) . . ?
C13 C12 H12 119.4 . . ?
C12 C11 C9 123.59(10) . . ?
C12 C11 C16 118.32(10) . . ?
C16 C11 C9 118.09(10) . . ?
C9 C8 H8 116.2 . . ?
C9 C8 C10 58.55(7) . . ?
C10 C8 H8 116.2 . . ?
C7 C8 H8 116.2 . . ?
C7 C8 C9 118.40(9) . . ?
C7 C8 C10 118.82(9) . . ?
O2 C17 C18 112.34(9) . . ?
O2 C17 H17 109.5 . . ?
O2 C17 C10 107.42(9) . . ?
C18 C17 H17 109.5 . . ?
C10 C17 C18 108.44(9) . . ?
C10 C17 H17 109.5 . . ?
C11 C9 C8 122.65(9) . . ?
C11 C9 H9 114.3 . . ?
C8 C9 H9 114.3 . . ?
C10 C9 C11 119.87(9) . . ?
C10 C9 C8 61.21(7) . . ?
C10 C9 H9 114.3 . . ?
C8 C10 H10 114.5 . . ?
C17 C10 C8 122.48(9) . . ?
C17 C10 H10 114.5 . . ?
C9 C10 C8 60.24(7) . . ?
C9 C10 C17 120.04(10) . . ?
C9 C10 H10 114.5 . . ?
O1 C7 C6 119.87(10) . . ?
O1 C7 C8 121.61(10) . . ?
C8 C7 C6 118.51(10) . . ?
C6 C1 H1 120.2 . . ?
C6 C1 C2 119.61(11) . . ?
C2 C1 H1 120.2 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.42(11) . . ?
C4 C5 H5 119.8 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.01(11) . . ?
C14 C13 H13 120.0 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.66(11) . . ?
C15 C16 H16 119.7 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.56(11) . . ?
C15 C14 H14 120.2 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.19(11) . . ?
C22 C23 H23 119.9 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.41(11) . . ?
C20 C19 H19 119.8 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.00(11) . . ?
C3 C4 H4 120.0 . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 C1 120.11(11) . . ?
C3 C2 H2A 119.9 . . ?
C4 C3 C2 120.08(11) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.85(11) . . ?
C22 C21 H21 120.1 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.03(11) . . ?
C21 C20 H20 120.0 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.28(12) . . ?
C21 C22 H22 119.9 . . ?
C16 C15 C14 120.31(11) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?

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
O2 H2 O2 0.84 2.05 2.8695(5) 163.3 2_656 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
O2 C17 C10 C8 -78.60(12) . . . . ?
O2 C17 C10 C9 -150.45(9) . . . . ?
C6 C1 C2 C3 -1.20(17) . . . . ?
C6 C5 C4 C3 -1.39(17) . . . . ?
C18 C17 C10 C8 159.76(10) . . . . ?
C18 C17 C10 C9 87.92(12) . . . . ?
C18 C23 C22 C21 -0.13(19) . . . . ?
C18 C19 C20 C21 0.08(19) . . . . ?
C12 C11 C9 C8 -34.26(16) . . . . ?
C12 C11 C9 C10 -107.30(13) . . . . ?
C12 C11 C16 C15 -0.22(18) . . . . ?
C12 C13 C14 C15 0.56(18) . . . . ?
C11 C12 C13 C14 0.05(18) . . . . ?
C11 C9 C10 C8 113.22(11) . . . . ?
C11 C9 C10 C17 -134.21(11) . . . . ?
C11 C16 C15 C14 0.8(2) . . . . ?
C8 C9 C10 C17 112.57(11) . . . . ?
C17 C18 C23 C22 -173.93(11) . . . . ?
C17 C18 C19 C20 173.97(11) . . . . ?
C9 C11 C16 C15 179.29(11) . . . . ?
C9 C8 C10 C17 -108.64(11) . . . . ?
C9 C8 C7 O1 14.44(16) . . . . ?
C9 C8 C7 C6 -164.28(9) . . . . ?
C10 C8 C9 C11 -108.83(12) . . . . ?
C10 C8 C7 O1 -53.26(15) . . . . ?
C10 C8 C7 C6 128.02(11) . . . . ?
C7 C6 C1 C2 178.40(10) . . . . ?
C7 C6 C5 C4 -177.15(10) . . . . ?
C7 C8 C9 C11 143.00(11) . . . . ?
C7 C8 C9 C10 -108.16(11) . . . . ?
C7 C8 C10 C17 -1.19(15) . . . . ?
C7 C8 C10 C9 107.45(11) . . . . ?
C1 C6 C7 O1 156.03(11) . . . . ?
C1 C6 C7 C8 -25.23(16) . . . . ?
C1 C6 C5 C4 2.05(17) . . . . ?
C1 C2 C3 C4 1.87(18) . . . . ?
C5 C6 C7 O1 -24.80(16) . . . . ?
C5 C6 C7 C8 153.94(10) . . . . ?
C5 C6 C1 C2 -0.75(17) . . . . ?
C5 C4 C3 C2 -0.57(18) . . . . ?
C13 C12 C11 C9 -179.71(10) . . . . ?
C13 C12 C11 C16 -0.22(17) . . . . ?
C13 C14 C15 C16 -1.00(19) . . . . ?
C16 C11 C9 C8 146.25(11) . . . . ?
C16 C11 C9 C10 73.21(14) . . . . ?
C23 C18 C17 O2 -44.89(14) . . . . ?
C23 C18 C17 C10 73.67(13) . . . . ?
C23 C18 C19 C20 -0.91(18) . . . . ?
C19 C18 C17 O2 140.29(11) . . . . ?
C19 C18 C17 C10 -101.14(12) . . . . ?
C19 C18 C23 C22 0.93(18) . . . . ?
C20 C21 C22 C23 -0.7(2) . . . . ?
C22 C21 C20 C19 0.7(2) . . . . ?

_olex2_date_sample_data_collection 2024-05-04
_olex2_date_sample_submission    2024-05-03
_olex2_submission_original_sample_id VSC336
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.503
_oxdiff_exptl_absorpt_empirical_full_min 0.501
####################################################################### 
# 
# 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_mh-ilideo
_database_code_depnum_ccdc_archive 'CCDC 2453811'
loop_
_audit_author_name
_audit_author_address
'Pedro Santiago'
;University of Sao Paulo
Brazil
;
_audit_update_record             
;
2025-05-24 deposited with the CCDC.	2025-11-17 downloaded from the CCDC.
;
_audit_creation_date             2024-10-29
_audit_creation_method           
;
Olex2 1.5-ac5-023
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
antonio@iqsc.usp.br
psantiago@usp.br
_chemical_name_common            ?
_chemical_name_systematic        
(E)-2-(dimethyl(oxo)-sulfaneylidene)-3-(4-methoxyphenyl)-1,5-bis(4-nitrophenyl)pent-4-en-1-one
_chemical_formula_moiety         'C26 H24 N2 O7 S'
_chemical_formula_sum            'C26 H24 N2 O7 S'
_chemical_formula_weight         508.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.5928(2)
_cell_length_b                   11.1713(2)
_cell_length_c                   11.7801(2)
_cell_angle_alpha                105.275(2)
_cell_angle_beta                 113.211(2)
_cell_angle_gamma                91.778(2)
_cell_volume                     1221.53(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18539
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      78.9740
_cell_measurement_theta_min      4.1290
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25405
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.072
_diffrn_reflns_theta_min         4.595
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4302
_reflns_number_total             4629
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4629
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.081
_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)+(0.0396P)²+0.5110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0850
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C11(H11)
1.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C17(H17), C13(H13), C20(H20), C16(H16), C26(H26), C22(H22), C2(H2),
 C14(H14), C1(H1), C25(H25), C23(H23), C5(H5), C4(H4)
1.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C)
;
_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
S1 S 0.96725(3) 0.66528(3) 0.90769(3) 0.01761(9) Uani 1 1 d . . . . .
O4 O 0.89755(10) 0.60520(9) 0.96686(9) 0.0227(2) Uani 1 1 d . . . . .
O3 O 1.05227(10) 0.75344(9) 0.73990(9) 0.0265(2) Uani 1 1 d . . . . .
O5 O 0.77807(11) 0.03288(9) 0.70391(10) 0.0287(2) Uani 1 1 d . . . . .
O7 O 0.24417(12) 1.00979(11) 0.96813(11) 0.0348(3) Uani 1 1 d . . . . .
O6 O 0.15222(12) 1.04815(11) 0.78410(12) 0.0384(3) Uani 1 1 d . . . . .
O1 O 0.64723(13) 0.56599(14) 0.06230(11) 0.0456(3) Uani 1 1 d . . . . .
N2 N 0.22932(12) 0.99405(11) 0.85586(13) 0.0265(3) Uani 1 1 d . . . . .
O2 O 0.58203(15) 0.74360(14) 0.12976(12) 0.0529(4) Uani 1 1 d . . . . .
N1 N 0.64592(14) 0.65507(14) 0.14843(13) 0.0357(3) Uani 1 1 d . . . . .
C12 C 0.74904(13) 0.40218(11) 0.69454(12) 0.0170(3) Uani 1 1 d . . . . .
C19 C 0.64001(13) 0.60041(12) 0.73179(12) 0.0182(3) Uani 1 1 d . . . . .
H19 H 0.649023 0.602363 0.815778 0.022 Uiso 1 1 calc R U . . .
C17 C 0.63821(14) 0.33061(12) 0.69255(12) 0.0196(3) Uani 1 1 d . . . . .
H17 H 0.557699 0.367211 0.689814 0.023 Uiso 1 1 calc R U . . .
C13 C 0.86669(13) 0.34614(12) 0.69925(12) 0.0192(3) Uani 1 1 d . . . . .
H13 H 0.943914 0.393445 0.701053 0.023 Uiso 1 1 calc R U . . .
C7 C 0.93887(13) 0.67940(12) 0.68063(13) 0.0192(3) Uani 1 1 d . . . . .
C20 C 0.54042(13) 0.65526(12) 0.66358(12) 0.0188(3) Uani 1 1 d . . . . .
H20 H 0.521716 0.639894 0.574800 0.023 Uiso 1 1 calc R U . . .
C24 C 0.30786(14) 0.90579(12) 0.80615(14) 0.0212(3) Uani 1 1 d . . . . .
C16 C 0.64193(14) 0.20636(12) 0.69445(13) 0.0213(3) Uani 1 1 d . . . . .
H16 H 0.564845 0.159010 0.692822 0.026 Uiso 1 1 calc R U . . .
C11 C 0.73966(13) 0.53514(11) 0.68303(12) 0.0172(3) Uani 1 1 d . . . . .
H11 H 0.700298 0.525491 0.588201 0.021 Uiso 1 1 calc R U . . .
C6 C 0.86226(14) 0.66431(12) 0.53840(13) 0.0201(3) Uani 1 1 d . . . . .
C26 C 0.35906(14) 0.79360(12) 0.63196(13) 0.0208(3) Uani 1 1 d . . . . .
H26 H 0.344088 0.773516 0.543653 0.025 Uiso 1 1 calc R U . . .
C22 C 0.47553(14) 0.76722(13) 0.84307(13) 0.0221(3) Uani 1 1 d . . . . .
H22 H 0.540209 0.728993 0.899505 0.026 Uiso 1 1 calc R U . . .
C9 C 1.14080(14) 0.63654(13) 0.95548(13) 0.0230(3) Uani 1 1 d . . . . .
H9A H 1.190042 0.668167 1.050012 0.034 Uiso 1 1 calc R U . . .
H9B H 1.186853 0.679469 0.916305 0.034 Uiso 1 1 calc R U . . .
H9C H 1.141866 0.546044 0.926652 0.034 Uiso 1 1 calc R U . . .
C15 C 0.76009(14) 0.15258(12) 0.69876(13) 0.0213(3) Uani 1 1 d . . . . .
C8 C 0.88003(13) 0.61898(11) 0.74218(12) 0.0175(3) Uani 1 1 d . . . . .
C2 C 0.75336(15) 0.54561(14) 0.31140(14) 0.0253(3) Uani 1 1 d . . . . .
H2 H 0.727598 0.468280 0.244163 0.030 Uiso 1 1 calc R U . . .
C21 C 0.45664(13) 0.73777(12) 0.71384(13) 0.0185(3) Uani 1 1 d . . . . .
C14 C 0.87255(14) 0.22315(12) 0.70134(13) 0.0217(3) Uani 1 1 d . . . . .
H14 H 0.953301 0.186776 0.704534 0.026 Uiso 1 1 calc R U . . .
C1 C 0.82178(14) 0.54998(13) 0.44068(13) 0.0222(3) Uani 1 1 d . . . . .
H1 H 0.841034 0.474496 0.462515 0.027 Uiso 1 1 calc R U . . .
C25 C 0.28387(14) 0.87768(12) 0.67746(14) 0.0225(3) Uani 1 1 d . . . . .
H25 H 0.217457 0.915026 0.621371 0.027 Uiso 1 1 calc R U . . .
C23 C 0.40170(14) 0.85089(13) 0.88976(13) 0.0227(3) Uani 1 1 d . . . . .
H23 H 0.414947 0.870511 0.977596 0.027 Uiso 1 1 calc R U . . .
C5 C 0.83567(16) 0.77562(14) 0.50541(15) 0.0285(3) Uani 1 1 d . . . . .
H5 H 0.867462 0.854074 0.571426 0.034 Uiso 1 1 calc R U . . .
C3 C 0.72385(15) 0.65727(15) 0.28348(14) 0.0273(3) Uani 1 1 d . . . . .
C10 C 0.98219(15) 0.83012(13) 0.96807(14) 0.0256(3) Uani 1 1 d . . . . .
H10A H 0.890149 0.853340 0.955119 0.038 Uiso 1 1 calc R U . . .
H10B H 1.020974 0.870300 0.921842 0.038 Uiso 1 1 calc R U . . .
H10C H 1.043724 0.858114 1.060703 0.038 Uiso 1 1 calc R U . . .
C4 C 0.76375(17) 0.77217(15) 0.37796(15) 0.0322(3) Uani 1 1 d . . . . .
H4 H 0.742155 0.847104 0.355670 0.039 Uiso 1 1 calc R U . . .
C18 C 0.66609(18) -0.04306(14) 0.70156(17) 0.0341(3) Uani 1 1 d . . . . .
H18A H 0.583213 -0.052062 0.621635 0.051 Uiso 1 1 calc R U . . .
H18B H 0.646600 -0.003317 0.776417 0.051 Uiso 1 1 calc R U . . .
H18C H 0.691389 -0.126091 0.704997 0.051 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
S1 O4 1.4501(10) . ?
S1 C9 1.7651(13) . ?
S1 C8 1.7151(13) . ?
S1 C10 1.7679(14) . ?
O3 C7 1.2600(16) . ?
O5 C15 1.3702(16) . ?
O5 C18 1.4236(18) . ?
O7 N2 1.2315(17) . ?
O6 N2 1.2257(17) . ?
O1 N1 1.2247(19) . ?
N2 C24 1.4621(17) . ?
O2 N1 1.2342(19) . ?
N1 C3 1.4683(19) . ?
C12 C17 1.3885(18) . ?
C12 C13 1.4000(18) . ?
C12 C11 1.5295(17) . ?
C19 C20 1.3286(18) . ?
C19 C11 1.5103(17) . ?
C17 C16 1.3956(19) . ?
C13 C14 1.3835(18) . ?
C7 C6 1.5051(18) . ?
C7 C8 1.3992(18) . ?
C20 C21 1.4715(18) . ?
C24 C25 1.379(2) . ?
C24 C23 1.385(2) . ?
C16 C15 1.394(2) . ?
C11 C8 1.5253(17) . ?
C6 C1 1.3937(19) . ?
C6 C5 1.4023(19) . ?
C26 C21 1.3996(18) . ?
C26 C25 1.3862(19) . ?
C22 C21 1.3992(19) . ?
C22 C23 1.379(2) . ?
C15 C14 1.3936(19) . ?
C2 C1 1.391(2) . ?
C2 C3 1.386(2) . ?
C5 C4 1.379(2) . ?
C3 C4 1.381(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 S1 C9 110.62(6) . . ?
O4 S1 C8 111.81(6) . . ?
O4 S1 C10 109.61(6) . . ?
C9 S1 C10 104.22(7) . . ?
C8 S1 C9 110.91(6) . . ?
C8 S1 C10 109.39(6) . . ?
C15 O5 C18 117.37(11) . . ?
O7 N2 C24 117.93(12) . . ?
O6 N2 O7 123.44(12) . . ?
O6 N2 C24 118.63(12) . . ?
O1 N1 O2 124.43(14) . . ?
O1 N1 C3 118.44(14) . . ?
O2 N1 C3 117.13(14) . . ?
C17 C12 C13 117.94(11) . . ?
C17 C12 C11 121.17(11) . . ?
C13 C12 C11 120.78(11) . . ?
C20 C19 C11 123.55(12) . . ?
C12 C17 C16 121.77(12) . . ?
C14 C13 C12 121.22(12) . . ?
O3 C7 C6 116.43(11) . . ?
O3 C7 C8 123.20(12) . . ?
C8 C7 C6 120.25(11) . . ?
C19 C20 C21 125.56(12) . . ?
C25 C24 N2 119.16(12) . . ?
C25 C24 C23 122.24(12) . . ?
C23 C24 N2 118.58(12) . . ?
C15 C16 C17 119.21(12) . . ?
C19 C11 C12 113.70(10) . . ?
C19 C11 C8 110.63(10) . . ?
C8 C11 C12 114.05(10) . . ?
C1 C6 C7 124.61(12) . . ?
C1 C6 C5 119.48(13) . . ?
C5 C6 C7 115.88(12) . . ?
C25 C26 C21 121.16(13) . . ?
C23 C22 C21 121.01(12) . . ?
O5 C15 C16 124.95(12) . . ?
O5 C15 C14 115.21(12) . . ?
C14 C15 C16 119.82(12) . . ?
C7 C8 S1 114.13(9) . . ?
C7 C8 C11 127.97(11) . . ?
C11 C8 S1 117.15(9) . . ?
C3 C2 C1 118.11(13) . . ?
C26 C21 C20 119.33(12) . . ?
C22 C21 C20 122.13(12) . . ?
C22 C21 C26 118.47(12) . . ?
C13 C14 C15 120.06(12) . . ?
C2 C1 C6 120.48(13) . . ?
C24 C25 C26 118.36(12) . . ?
C22 C23 C24 118.73(13) . . ?
C4 C5 C6 120.57(14) . . ?
C2 C3 N1 119.43(14) . . ?
C4 C3 N1 117.79(13) . . ?
C4 C3 C2 122.77(13) . . ?
C5 C4 C3 118.48(14) . . ?

_olex2_date_sample_data_collection 2024-10-23
_olex2_date_sample_submission    2024-10-21
_olex2_submission_original_sample_id MH-ilideo
_olex2_submission_special_instructions 'No special instructions were received'
