# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

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

data_A6-iPr_Form-I_RT
_database_code_depnum_ccdc_archive 'CCDC 2522427'
loop_
_audit_author_name
_audit_author_address
"simone d'agostino"
;university of bologna
Italy
;
_audit_update_record             
;
2026-01-13 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-10-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H66 S6'
_chemical_formula_sum            'C60 H66 S6'
_chemical_formula_weight         979.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   22.7937(8)
_cell_length_b                   22.7937(8)
_cell_length_c                   9.0138(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4055.7(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    3559
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.2330
_cell_measurement_theta_min      2.4710
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.100a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1566
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11135
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.310
_diffrn_reflns_theta_min         2.484
_diffrn_ambient_temperature      273(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1385
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  27.00   1.00   35.00    --  -16.68  77.00 -30.00   72
  2  ω    -26.00  11.00   1.00   35.00    --  -16.68 -77.00-150.00   37
  3  ω      2.00  38.00   1.00   35.00    --   17.30  77.00-180.00   36
  4  ω      5.00  39.00   1.00   35.00    --   17.30  77.00  60.00   34
  5  ω    -51.00  34.00   1.00   35.00    --   17.30 -57.00  90.00   85
  6  ω    -21.00  86.00   1.00   35.00    --   17.30  19.00 -90.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0155207000
_diffrn_orient_matrix_UB_12      -0.0151384000
_diffrn_orient_matrix_UB_13      -0.0410685000
_diffrn_orient_matrix_UB_21      0.0301025000
_diffrn_orient_matrix_UB_22      0.0318922000
_diffrn_orient_matrix_UB_23      -0.0053255000
_diffrn_orient_matrix_UB_31      0.0119478000
_diffrn_orient_matrix_UB_32      -0.0067069000
_diffrn_orient_matrix_UB_33      0.0669352000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1490
_reflns_number_total             2222
_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 1.171.44.100a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.100a 64-bit (release 20-03-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.100a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2222
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.027
_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)+(0.0759P)²+5.4746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1711
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C3, C1, S001, C2, C4, H3, C5, H4, C7, H5, C6, H7, C8, H8, C9, C10, H9A, H9B,
 H9C, H10A, H10B, H10C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C8(H8)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_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
C1 C 0.40268(12) 0.71523(12) 0.1682(3) 0.0459(6) Uani 1 1 d . . . . .
S001 S 0.49043(3) 0.77527(3) 0.17492(8) 0.0553(3) Uani 1 1 d . . . . .
C2 C 0.49853(13) 0.82275(13) 0.3363(3) 0.0512(6) Uani 1 1 d . . . . .
C3 C 0.45662(16) 0.79892(17) 0.4574(3) 0.0681(8) Uani 1 1 d . . . . .
H3 H 0.418616 0.755814 0.455868 0.082 Uiso 1 1 calc R U . . .
C4 C 0.55515(16) 0.88712(14) 0.3436(4) 0.0669(8) Uani 1 1 d . . . . .
H4 H 0.583456 0.904434 0.261491 0.080 Uiso 1 1 calc R U . . .
C5 C 0.47143(17) 0.84000(18) 0.5837(3) 0.0742(9) Uani 1 1 d . . . . .
H5 H 0.442026 0.824251 0.664268 0.089 Uiso 1 1 calc R U . . .
C6 C 0.52900(15) 0.90359(15) 0.5909(3) 0.0632(7) Uani 1 1 d . . . . .
C7 C 0.57007(17) 0.92574(16) 0.4704(4) 0.0739(9) Uani 1 1 d . . . . .
H7 H 0.609226 0.967974 0.473381 0.089 Uiso 1 1 calc R U . . .
C8 C 0.54567(18) 0.94729(18) 0.7304(4) 0.0761(9) Uani 1 1 d . . . . .
H8 H 0.592784 0.983840 0.720632 0.091 Uiso 1 1 calc R U . . .
C9 C 0.5026(2) 0.9804(2) 0.7389(5) 0.0966(12) Uani 1 1 d . . . . .
H9A H 0.455636 0.946075 0.740438 0.145 Uiso 1 1 calc R U . . .
H9B H 0.511404 1.009033 0.654034 0.145 Uiso 1 1 calc R U . . .
H9C H 0.513492 1.007070 0.827727 0.145 Uiso 1 1 calc R U . . .
C10 C 0.5416(2) 0.9097(2) 0.8699(4) 0.0939(12) Uani 1 1 d . . . . .
H10A H 0.495680 0.874354 0.885647 0.141 Uiso 1 1 calc R U . . .
H10B H 0.556292 0.940405 0.952417 0.141 Uiso 1 1 calc R U . . .
H10C H 0.570274 0.890159 0.860979 0.141 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
C1 C1 1.405(2) 14_455 ?
C1 C1 1.405(2) 15 ?
C1 S001 1.772(2) . ?
S001 C2 1.767(3) . ?
C2 C3 1.371(4) . ?
C2 C4 1.389(4) . ?
C3 H3 0.9300 . ?
C3 C5 1.404(4) . ?
C4 H4 0.9300 . ?
C4 C7 1.377(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(5) . ?
C6 C7 1.356(4) . ?
C6 C8 1.529(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9800 . ?
C8 C9 1.509(5) . ?
C8 C10 1.499(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 C1 C1 119.962(15) 14_455 15 ?
C1 C1 S001 121.03(19) 15 . ?
C1 C1 S001 119.01(18) 14_455 . ?
C2 S001 C1 103.49(12) . . ?
C3 C2 S001 125.0(2) . . ?
C3 C2 C4 118.4(3) . . ?
C4 C2 S001 116.3(2) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C5 119.6(3) . . ?
C5 C3 H3 120.2 . . ?
C2 C4 H4 119.5 . . ?
C7 C4 C2 121.1(3) . . ?
C7 C4 H4 119.5 . . ?
C3 C5 H5 119.3 . . ?
C6 C5 C3 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C8 121.1(3) . . ?
C7 C6 C5 117.9(3) . . ?
C7 C6 C8 121.1(3) . . ?
C4 C7 H7 119.2 . . ?
C6 C7 C4 121.5(3) . . ?
C6 C7 H7 119.2 . . ?
C6 C8 H8 106.8 . . ?
C9 C8 C6 110.8(3) . . ?
C9 C8 H8 106.8 . . ?
C10 C8 C6 113.1(3) . . ?
C10 C8 H8 106.8 . . ?
C10 C8 C9 111.9(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
C1 C1 S001 C2 -123.1(3) 14_455 . . . ?
C1 C1 S001 C2 57.1(3) 15 . . . ?
C1 S001 C2 C3 27.5(3) . . . . ?
C1 S001 C2 C4 -158.0(2) . . . . ?
S001 C2 C3 C5 175.1(2) . . . . ?
S001 C2 C4 C7 -173.4(3) . . . . ?
C2 C3 C5 C6 -2.2(5) . . . . ?
C2 C4 C7 C6 -2.4(5) . . . . ?
C3 C2 C4 C7 1.6(5) . . . . ?
C3 C5 C6 C7 1.4(5) . . . . ?
C3 C5 C6 C8 -178.5(3) . . . . ?
C4 C2 C3 C5 0.7(5) . . . . ?
C5 C6 C7 C4 0.8(5) . . . . ?
C5 C6 C8 C9 -77.7(4) . . . . ?
C5 C6 C8 C10 49.0(4) . . . . ?
C7 C6 C8 C9 102.4(4) . . . . ?
C7 C6 C8 C10 -130.9(4) . . . . ?
C8 C6 C7 C4 -179.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.258
_oxdiff_exptl_absorpt_empirical_full_min 0.885
####################################################################### 
# 
# 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_A6-iPr-Form-II_100K
_database_code_depnum_ccdc_archive 'CCDC 2522430'
loop_
_audit_author_name
_audit_author_address
"simone d'agostino"
;university of bologna
Italy
;
_audit_update_record             
;
2026-01-13 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-11-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H66 S6'
_chemical_formula_sum            'C60 H66 S6'
_chemical_formula_weight         979.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.6009(15)
_cell_length_b                   6.3115(4)
_cell_length_c                   22.5230(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.967(7)
_cell_angle_gamma                90
_cell_volume                     2595.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1346
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.9020
_cell_measurement_theta_min      2.2380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.100a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1186
_diffrn_reflns_av_unetI/netI     0.2939
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11936
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.353
_diffrn_reflns_theta_min         2.231
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1385
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  10.00   1.00  250.00    --  -16.68 -77.00  30.00   49
  2  ω    -51.00  54.00   1.00  250.00    --  -16.68  19.00 120.00  105
  3  ω    -20.00  57.00   1.00  250.00    --   17.30 -99.00 -90.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0286967000
_diffrn_orient_matrix_UB_12      0.0521102000
_diffrn_orient_matrix_UB_13      -0.0199119000
_diffrn_orient_matrix_UB_21      -0.0142221000
_diffrn_orient_matrix_UB_22      -0.0995255000
_diffrn_orient_matrix_UB_23      -0.0112815000
_diffrn_orient_matrix_UB_31      -0.0219677000
_diffrn_orient_matrix_UB_32      -0.0037359000
_diffrn_orient_matrix_UB_33      0.0224812000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1940
_reflns_number_total             5893
_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 1.171.44.100a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.100a 64-bit (release 20-03-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.100a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5893
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.2876
_refine_ls_R_factor_gt           0.0953
_refine_ls_restrained_S_all      0.916
_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)+(0.1078P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2916
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C1, H19, S1, C2, S2, C3, H27, S3, C4, H23, C5, H5, H10, C6, H6, C7, C8, H8,
 C9, H9, C10, C11, H11A, H11B, H11C, C12, H12A, H12B, H12C, C13, C14, H14, C15,
 H15, C16, C17, H17, C18, H18, C19, C20, H20A, H20B, H20C, C21, H21A, H21B,
 H21C, C22, C23, C24, H24, C25, C26, H26, C27, C28, H28, C29, H29A, H29B, H29C,
 C30, H30A, H30B, H30C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C10(H10), C19(H19), C28(H28)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C14(H14), C15(H15), C17(H17), C18(H18),
 C23(H23), C24(H24), C26(H26), C27(H27)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_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
C1 C 0.4454(4) 0.6248(11) 0.4636(3) 0.0402(18) Uani 1 1 d . . . . .
S1 S 0.38626(12) 0.8012(3) 0.41642(8) 0.0473(6) Uani 1 1 d . . . . .
C2 C 0.4721(4) 0.6793(11) 0.5249(3) 0.0401(18) Uani 1 1 d . . . . .
S2 S 0.44349(13) 0.9152(3) 0.55595(8) 0.0484(6) Uani 1 1 d . . . . .
C3 C 0.5252(4) 0.5545(11) 0.5609(3) 0.0387(18) Uani 1 1 d . . . . .
S3 S 0.55746(12) 0.6229(3) 0.63833(8) 0.0457(6) Uani 1 1 d . . . . .
C4 C 0.3008(4) 0.6739(12) 0.4028(3) 0.0431(18) Uani 1 1 d . . . . .
C5 C 0.2857(4) 0.4675(12) 0.4171(3) 0.0443(18) Uani 1 1 d . . . . .
H5 H 0.324124 0.376898 0.435993 0.053 Uiso 1 1 calc R U . . .
C6 C 0.2149(4) 0.3943(12) 0.4039(3) 0.0461(19) Uani 1 1 d . . . . .
H6 H 0.205869 0.252800 0.414882 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1559(5) 0.5148(15) 0.3756(4) 0.057(2) Uani 1 1 d . . . . .
C8 C 0.1718(5) 0.7221(14) 0.3630(4) 0.064(2) Uani 1 1 d . . . . .
H8 H 0.133097 0.813634 0.345302 0.076 Uiso 1 1 calc R U . . .
C9 C 0.2420(5) 0.7992(14) 0.3755(4) 0.059(2) Uani 1 1 d . . . . .
H9 H 0.250802 0.941647 0.365251 0.070 Uiso 1 1 calc R U . . .
C10 C 0.0793(5) 0.4235(16) 0.3613(5) 0.077(3) Uani 1 1 d . . . . .
H10 H 0.074254 0.322815 0.394540 0.092 Uiso 1 1 calc R U . . .
C11 C 0.0177(5) 0.5848(18) 0.3564(6) 0.112(4) Uani 1 1 d . . . . .
H11A H 0.021874 0.661357 0.394726 0.168 Uiso 1 1 calc R U . . .
H11B H -0.029580 0.511494 0.347340 0.168 Uiso 1 1 calc R U . . .
H11C H 0.021075 0.685370 0.323869 0.168 Uiso 1 1 calc R U . . .
C12 C 0.0687(5) 0.2997(19) 0.3037(5) 0.103(4) Uani 1 1 d . . . . .
H12A H 0.074503 0.393855 0.270336 0.155 Uiso 1 1 calc R U . . .
H12B H 0.019441 0.238162 0.295627 0.155 Uiso 1 1 calc R U . . .
H12C H 0.105185 0.186100 0.307412 0.155 Uiso 1 1 calc R U . . .
C13 C 0.3488(4) 0.8854(11) 0.5504(3) 0.0397(17) Uani 1 1 d . . . . .
C14 C 0.3168(5) 0.6952(12) 0.5629(3) 0.0454(18) Uani 1 1 d . . . . .
H14 H 0.346684 0.573164 0.572266 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2429(5) 0.6804(13) 0.5620(3) 0.053(2) Uani 1 1 d . . . . .
H15 H 0.222374 0.547031 0.568903 0.063 Uiso 1 1 calc R U . . .
C16 C 0.1980(5) 0.8560(15) 0.5511(3) 0.060(2) Uani 1 1 d . . . . .
C17 C 0.2306(5) 1.0459(14) 0.5394(4) 0.064(2) Uani 1 1 d . . . . .
H17 H 0.201083 1.169361 0.531495 0.077 Uiso 1 1 calc R U . . .
C18 C 0.3045(5) 1.0605(13) 0.5388(3) 0.056(2) Uani 1 1 d . . . . .
H18 H 0.324806 1.192652 0.530313 0.067 Uiso 1 1 calc R U . . .
C19 C 0.1166(6) 0.8479(19) 0.5508(5) 0.087(3) Uani 1 1 d . . . . .
H19 H 0.095109 0.952361 0.518931 0.104 Uiso 1 1 calc R U . . .
C20 C 0.0992(5) 0.9422(16) 0.6099(4) 0.088(3) Uani 1 1 d . . . . .
H20A H 0.122747 0.856040 0.644378 0.132 Uiso 1 1 calc R U . . .
H20B H 0.046109 0.942549 0.607843 0.132 Uiso 1 1 calc R U . . .
H20C H 0.117795 1.087649 0.614963 0.132 Uiso 1 1 calc R U . . .
C21 C 0.0809(9) 0.661(4) 0.5322(9) 0.272(14) Uani 1 1 d . . . . .
H21A H 0.069641 0.655743 0.487915 0.408 Uiso 1 1 calc R U . . .
H21B H 0.035332 0.652743 0.547901 0.408 Uiso 1 1 calc R U . . .
H21C H 0.112445 0.540713 0.547604 0.408 Uiso 1 1 calc R U . . .
C22 C 0.4802(4) 0.5454(11) 0.6688(3) 0.0367(17) Uani 1 1 d . . . . .
C23 C 0.4525(4) 0.6806(11) 0.7075(3) 0.0382(18) Uani 1 1 d . . . . .
H23 H 0.472771 0.818108 0.715696 0.046 Uiso 1 1 calc R U . . .
C24 C 0.3952(4) 0.6137(11) 0.7339(3) 0.0397(18) Uani 1 1 d . . . . .
H24 H 0.378497 0.704666 0.762042 0.048 Uiso 1 1 calc R U . . .
C25 C 0.3610(4) 0.4186(11) 0.7210(3) 0.0369(17) Uani 1 1 d . . . . .
C26 C 0.3894(4) 0.2854(11) 0.6814(3) 0.0394(18) Uani 1 1 d . . . . .
H26 H 0.367486 0.150932 0.671421 0.047 Uiso 1 1 calc R U . . .
C27 C 0.4489(4) 0.3460(11) 0.6565(3) 0.0397(18) Uani 1 1 d . . . . .
H27 H 0.468406 0.251003 0.630886 0.048 Uiso 1 1 calc R U . . .
C28 C 0.2961(4) 0.3587(11) 0.7478(3) 0.0423(18) Uani 1 1 d . . . . .
H28 H 0.308548 0.391758 0.791951 0.051 Uiso 1 1 calc R U . . .
C29 C 0.2294(4) 0.4972(13) 0.7204(3) 0.054(2) Uani 1 1 d . . . . .
H29A H 0.243069 0.647168 0.724689 0.081 Uiso 1 1 calc R U . . .
H29B H 0.189093 0.469313 0.741694 0.081 Uiso 1 1 calc R U . . .
H29C H 0.213798 0.462939 0.677427 0.081 Uiso 1 1 calc R U . . .
C30 C 0.2736(4) 0.1259(12) 0.7418(3) 0.054(2) Uani 1 1 d . . . . .
H30A H 0.256687 0.091023 0.699072 0.080 Uiso 1 1 calc R U . . .
H30B H 0.233976 0.100414 0.764079 0.080 Uiso 1 1 calc R U . . .
H30C H 0.315740 0.036772 0.758600 0.080 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
C1 S1 1.771(8) . ?
C1 C2 1.417(9) . ?
C1 C3 1.413(9) 3_666 ?
S1 C4 1.755(8) . ?
C2 S2 1.770(7) . ?
C2 C3 1.396(10) . ?
S2 C13 1.751(8) . ?
C3 S3 1.787(7) . ?
S3 C22 1.775(7) . ?
C4 C5 1.383(10) . ?
C4 C9 1.395(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(10) . ?
C7 C8 1.383(11) . ?
C7 C10 1.513(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(11) . ?
C9 H9 0.9500 . ?
C10 H10 1.0000 . ?
C10 C11 1.522(12) . ?
C10 C12 1.494(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.393(10) . ?
C13 C18 1.374(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.373(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(11) . ?
C16 C17 1.392(11) . ?
C16 C19 1.514(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(11) . ?
C18 H18 0.9500 . ?
C19 H19 1.0000 . ?
C19 C20 1.548(12) . ?
C19 C21 1.380(17) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.386(9) . ?
C22 C27 1.393(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(9) . ?
C25 C26 1.400(8) . ?
C25 C28 1.498(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(9) . ?
C27 H27 0.9500 . ?
C28 H28 1.0000 . ?
C28 C29 1.546(10) . ?
C28 C30 1.526(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C2 C1 S1 119.6(5) . . ?
C3 C1 S1 120.7(5) 3_666 . ?
C3 C1 C2 119.0(7) 3_666 . ?
C4 S1 C1 104.8(4) . . ?
C1 C2 S2 120.9(6) . . ?
C3 C2 C1 120.4(6) . . ?
C3 C2 S2 118.6(5) . . ?
C13 S2 C2 104.8(3) . . ?
C1 C3 S3 119.5(6) 3_666 . ?
C2 C3 C1 120.5(6) . 3_666 ?
C2 C3 S3 120.0(5) . . ?
C22 S3 C3 99.5(3) . . ?
C5 C4 S1 127.4(7) . . ?
C5 C4 C9 117.4(8) . . ?
C9 C4 S1 115.2(6) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.7(8) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 118.1 . . ?
C5 C6 C7 123.9(8) . . ?
C7 C6 H6 118.1 . . ?
C6 C7 C10 121.3(8) . . ?
C8 C7 C6 115.6(9) . . ?
C8 C7 C10 123.1(9) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(9) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 H9 119.1 . . ?
C8 C9 C4 121.7(8) . . ?
C8 C9 H9 119.1 . . ?
C7 C10 H10 107.6 . . ?
C7 C10 C11 115.2(9) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 C7 110.3(7) . . ?
C12 C10 H10 107.6 . . ?
C12 C10 C11 108.2(9) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 S2 122.8(6) . . ?
C18 C13 S2 119.1(6) . . ?
C18 C13 C14 117.8(8) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(8) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(8) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 117.0(8) . . ?
C15 C16 C19 123.0(9) . . ?
C17 C16 C19 120.0(9) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(8) . . ?
C18 C17 H17 119.0 . . ?
C13 C18 C17 120.5(8) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C16 C19 H19 104.1 . . ?
C16 C19 C20 110.8(8) . . ?
C20 C19 H19 104.1 . . ?
C21 C19 C16 116.9(11) . . ?
C21 C19 H19 104.1 . . ?
C21 C19 C20 115.0(10) . . ?
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 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 S3 119.9(5) . . ?
C23 C22 C27 119.4(6) . . ?
C27 C22 S3 120.7(5) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.5(6) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 118.7 . . ?
C23 C24 C25 122.6(6) . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C26 116.9(6) . . ?
C24 C25 C28 120.7(6) . . ?
C26 C25 C28 122.4(6) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.3(7) . . ?
C27 C26 H26 119.4 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.3(6) . . ?
C26 C27 H27 119.9 . . ?
C25 C28 H28 107.2 . . ?
C25 C28 C29 110.1(6) . . ?
C25 C28 C30 115.9(6) . . ?
C29 C28 H28 107.2 . . ?
C30 C28 H28 107.2 . . ?
C30 C28 C29 108.9(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C1 S1 C4 C5 -9.8(7) . . . . ?
C1 S1 C4 C9 168.9(5) . . . . ?
C1 C2 S2 C13 62.2(6) . . . . ?
C1 C2 C3 C1 1.6(12) . . . 3_666 ?
C1 C2 C3 S3 -179.2(5) . . . . ?
C1 C3 S3 C22 -107.0(6) 3_666 . . . ?
S1 C1 C2 S2 3.2(9) . . . . ?
S1 C1 C2 C3 -172.6(5) . . . . ?
S1 C4 C5 C6 179.0(5) . . . . ?
S1 C4 C9 C8 -178.9(6) . . . . ?
C2 C1 S1 C4 -110.3(6) . . . . ?
C2 S2 C13 C14 41.3(6) . . . . ?
C2 S2 C13 C18 -145.0(5) . . . . ?
C2 C3 S3 C22 73.8(6) . . . . ?
S2 C2 C3 C1 -174.2(5) . . . 3_666 ?
S2 C2 C3 S3 5.0(8) . . . . ?
S2 C13 C14 C15 175.7(5) . . . . ?
S2 C13 C18 C17 -174.3(6) . . . . ?
C3 C1 S1 C4 78.8(6) 3_666 . . . ?
C3 C1 C2 S2 174.2(5) 3_666 . . . ?
C3 C1 C2 C3 -1.6(11) 3_666 . . . ?
C3 C2 S2 C13 -122.0(6) . . . . ?
C3 S3 C22 C23 -133.1(6) . . . . ?
C3 S3 C22 C27 49.8(6) . . . . ?
S3 C22 C23 C24 -176.0(5) . . . . ?
S3 C22 C27 C26 178.8(5) . . . . ?
C4 C5 C6 C7 1.1(11) . . . . ?
C5 C4 C9 C8 -0.1(11) . . . . ?
C5 C6 C7 C8 -2.7(11) . . . . ?
C5 C6 C7 C10 178.9(7) . . . . ?
C6 C7 C8 C9 2.8(12) . . . . ?
C6 C7 C10 C11 154.6(8) . . . . ?
C6 C7 C10 C12 -82.5(11) . . . . ?
C7 C8 C9 C4 -1.6(12) . . . . ?
C8 C7 C10 C11 -23.7(13) . . . . ?
C8 C7 C10 C12 99.2(10) . . . . ?
C9 C4 C5 C6 0.3(10) . . . . ?
C10 C7 C8 C9 -178.8(8) . . . . ?
C13 C14 C15 C16 -2.8(11) . . . . ?
C14 C13 C18 C17 -0.3(11) . . . . ?
C14 C15 C16 C17 1.9(11) . . . . ?
C14 C15 C16 C19 -178.8(7) . . . . ?
C15 C16 C17 C18 -0.3(12) . . . . ?
C15 C16 C19 C20 103.3(10) . . . . ?
C15 C16 C19 C21 -31.2(17) . . . . ?
C16 C17 C18 C13 -0.5(12) . . . . ?
C17 C16 C19 C20 -77.5(11) . . . . ?
C17 C16 C19 C21 148.1(14) . . . . ?
C18 C13 C14 C15 1.9(10) . . . . ?
C19 C16 C17 C18 -179.6(8) . . . . ?
C22 C23 C24 C25 -3.5(10) . . . . ?
C23 C22 C27 C26 1.7(10) . . . . ?
C23 C24 C25 C26 2.8(10) . . . . ?
C23 C24 C25 C28 -176.1(6) . . . . ?
C24 C25 C26 C27 0.1(10) . . . . ?
C24 C25 C28 C29 68.7(9) . . . . ?
C24 C25 C28 C30 -167.1(7) . . . . ?
C25 C26 C27 C22 -2.3(10) . . . . ?
C26 C25 C28 C29 -110.1(7) . . . . ?
C26 C25 C28 C30 14.0(10) . . . . ?
C27 C22 C23 C24 1.1(10) . . . . ?
C28 C25 C26 C27 179.0(6) . . . . ?

_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 1.153
_oxdiff_exptl_absorpt_empirical_full_min 0.883
# end
####################################################################### 
# 
# 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_A6-iPr_Form-I_100K
_database_code_depnum_ccdc_archive 'CCDC 2522428'
loop_
_audit_author_name
_audit_author_address
"simone d'agostino"
;university of bologna
Italy
;
_audit_update_record             
;
2026-01-13 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-11-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H66 S6'
_chemical_formula_sum            'C60 H66 S6'
_chemical_formula_weight         979.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   22.3260(6)
_cell_length_b                   22.3260(6)
_cell_length_c                   8.9976(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3884.0(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    4423
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.9020
_cell_measurement_theta_min      2.4950
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.100a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1566
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10277
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.469
_diffrn_reflns_theta_min         2.497
_diffrn_ambient_temperature      273(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1385
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  14.00   1.00   25.00    --   17.30  77.00-120.00   25
  2  ω     -7.00  26.00   1.00   25.00    --   17.30  77.00  90.00   33
  3  ω    -50.00  38.00   1.00   25.00    --   17.30 -38.00-180.00   88
  4  ω     20.00  81.00   1.00   25.00    --   17.30  57.00   0.00   61
  5  ω    -29.00  44.00   1.00   25.00    --   17.30 -77.00 120.00   73
  6  ω    -17.00  11.00   1.00   25.00    --   17.30 -99.00  90.00   28
  7  ω      0.00  53.00   1.00   25.00    --   17.30  57.00 -30.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0083772000
_diffrn_orient_matrix_UB_12      -0.0336436000
_diffrn_orient_matrix_UB_13      0.0234144000
_diffrn_orient_matrix_UB_21      -0.0083623000
_diffrn_orient_matrix_UB_22      0.0068779000
_diffrn_orient_matrix_UB_23      0.0717118000
_diffrn_orient_matrix_UB_31      -0.0347165000
_diffrn_orient_matrix_UB_32      -0.0129221000
_diffrn_orient_matrix_UB_33      -0.0228970000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1864
_reflns_number_total             2142
_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 1.171.44.100a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.100a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.100a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2142
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.061
_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)+(0.0586P)²+5.7664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1160
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C2, C1, S1, C3, C7, H3, C4, C6, H7, H4, C5, H6, C8, H8, C9, C10, H9A, H9B,
 H9C, H10A, H10B, H10C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C8(H8)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_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
C1 C 0.71515(9) 0.40467(8) 0.83159(19) 0.0143(4) Uani 1 1 d . . . . .
S1 S 0.77496(2) 0.49463(2) 0.82681(5) 0.01654(15) Uani 1 1 d . . . . .
C2 C 0.82403(9) 0.50342(9) 0.6652(2) 0.0157(4) Uani 1 1 d . . . . .
C3 C 0.89041(9) 0.56075(9) 0.6588(2) 0.0200(4) Uani 1 1 d . . . . .
H3 H 0.908614 0.589698 0.740809 0.024 Uiso 1 1 calc R U . . .
C4 C 0.92934(9) 0.57463(9) 0.5300(2) 0.0202(4) Uani 1 1 d . . . . .
H4 H 0.973118 0.613710 0.526280 0.024 Uiso 1 1 calc R U . . .
C5 C 0.90468(9) 0.53170(9) 0.4065(2) 0.0178(4) Uani 1 1 d . . . . .
C6 C 0.83862(10) 0.47384(9) 0.4163(2) 0.0210(4) Uani 1 1 d . . . . .
H6 H 0.821182 0.443731 0.335904 0.025 Uiso 1 1 calc R U . . .
C7 C 0.79829(9) 0.46003(9) 0.5427(2) 0.0204(4) Uani 1 1 d . . . . .
H7 H 0.753986 0.421702 0.545421 0.025 Uiso 1 1 calc R U . . .
C8 C 0.94858(10) 0.54686(9) 0.2680(2) 0.0206(4) Uani 1 1 d . . . . .
H8 H 0.986365 0.594894 0.274573 0.025 Uiso 1 1 calc R U . . .
C9 C 0.98087(11) 0.50087(11) 0.2605(3) 0.0293(5) Uani 1 1 d . . . . .
H9A H 1.009395 0.508832 0.346415 0.044 Uiso 1 1 calc R U . . .
H9B H 1.008604 0.511551 0.172362 0.044 Uiso 1 1 calc R U . . .
H9C H 0.944958 0.453240 0.257986 0.044 Uiso 1 1 calc R U . . .
C10 C 0.90793(11) 0.54012(11) 0.1263(2) 0.0280(5) Uani 1 1 d . . . . .
H10A H 0.873184 0.492586 0.111916 0.042 Uiso 1 1 calc R U . . .
H10B H 0.938854 0.555771 0.042841 0.042 Uiso 1 1 calc R U . . .
H10C H 0.886221 0.567772 0.135172 0.042 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
C1 C1 1.4089(16) 18_546 ?
C1 C1 1.4092(16) 17_556 ?
C1 S1 1.7711(17) . ?
S1 C2 1.7716(18) . ?
C2 C3 1.393(2) . ?
C2 C7 1.388(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(3) . ?
C5 C6 1.395(3) . ?
C5 C8 1.515(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(3) . ?
C7 H7 0.9300 . ?
C8 H8 0.9800 . ?
C8 C9 1.523(3) . ?
C8 C10 1.528(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 C1 C1 119.945(12) 18_546 17_556 ?
C1 C1 S1 119.10(13) 18_546 . ?
C1 C1 S1 120.95(13) 17_556 . ?
C1 S1 C2 102.68(8) . . ?
C3 C2 S1 116.78(14) . . ?
C7 C2 S1 123.86(14) . . ?
C7 C2 C3 119.17(17) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.97(17) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.76(17) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 117.32(17) . . ?
C4 C5 C8 120.99(16) . . ?
C6 C5 C8 121.69(17) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.76(17) . . ?
C7 C6 H6 119.1 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.00(17) . . ?
C6 C7 H7 120.0 . . ?
C5 C8 H8 107.6 . . ?
C5 C8 C9 110.94(16) . . ?
C5 C8 C10 112.21(16) . . ?
C9 C8 H8 107.6 . . ?
C9 C8 C10 110.77(17) . . ?
C10 C8 H8 107.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
C1 C1 S1 C2 -123.94(19) 18_546 . . . ?
C1 C1 S1 C2 57.4(2) 17_556 . . . ?
C1 S1 C2 C3 -156.13(14) . . . . ?
C1 S1 C2 C7 28.98(18) . . . . ?
S1 C2 C3 C4 -173.85(14) . . . . ?
S1 C2 C7 C6 175.04(14) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C2 C7 C6 0.3(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C3 C4 C5 C8 -178.65(17) . . . . ?
C4 C5 C6 C7 1.2(3) . . . . ?
C4 C5 C8 C9 101.4(2) . . . . ?
C4 C5 C8 C10 -134.07(18) . . . . ?
C5 C6 C7 C2 -1.6(3) . . . . ?
C6 C5 C8 C9 -77.5(2) . . . . ?
C6 C5 C8 C10 47.0(2) . . . . ?
C7 C2 C3 C4 1.3(3) . . . . ?
C8 C5 C6 C7 -179.76(17) . . . . ?

_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 1.128
_oxdiff_exptl_absorpt_empirical_full_min 0.937
####################################################################### 
# 
# 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_A6-iPr_Form-II_RT
_database_code_depnum_ccdc_archive 'CCDC 2522429'
loop_
_audit_author_name
_audit_author_address
"simone d'agostino"
;university of bologna
Italy
;
_audit_update_record             
;
2026-01-13 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H66 S6'
_chemical_formula_sum            'C60 H66 S6'
_chemical_formula_weight         979.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.861(13)
_cell_length_b                   6.3789(12)
_cell_length_c                   23.076(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.795(6)
_cell_angle_gamma                90
_cell_volume                     2727(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    638
_cell_measurement_temperature    298
_cell_measurement_theta_max      21.8690
_cell_measurement_theta_min      3.3680
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.2429
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20474
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.501
_diffrn_reflns_theta_min         3.299
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  46.00   1.00   65.00    --   17.77 -77.00  90.00   83
  2  ω    -10.00  36.00   1.00   65.00    --   17.77  77.00-150.00   46
  3  ω     24.00  56.00   1.00   65.00    --   17.77 -99.00   0.00   32
  4  ω    -11.00  16.00   1.00   65.00    --   17.77  77.00 -60.00   27
  5  ω    -16.00  90.00   1.00   65.00    --   17.77  19.00  30.00  106
  6  ω    -51.00  36.00   1.00   65.00    --   17.77 -57.00-150.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0182132000
_diffrn_orient_matrix_UB_12      0.0262074000
_diffrn_orient_matrix_UB_13      -0.0232450000
_diffrn_orient_matrix_UB_21      -0.0330755000
_diffrn_orient_matrix_UB_22      -0.0066541000
_diffrn_orient_matrix_UB_23      -0.0205327000
_diffrn_orient_matrix_UB_31      -0.0064593000
_diffrn_orient_matrix_UB_32      0.1079774000
_diffrn_orient_matrix_UB_33      0.0043780000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1741
_reflns_number_total             6514
_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 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 41.123a (release 20-01-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.44.85 (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 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.691
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6514
_refine_ls_number_restraints     247
_refine_ls_R_factor_all          0.2258
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      0.688
_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)+(0.0586P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1304
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C21-C19
 1.45 with sigma of 0.02
2. Rigid body (RIGU) restrains
 S002, S001, C1, C22, C2, C23, C27, S003, C3, C24, H23, H27, C26, C13, H24,
 C25, H26, C14, C18, C5, C28, H14, C15, C17, H18, C4, C6, H28, C29, C30, C16,
 H15, H17, C9, H4, H6, C7, H29A, H29B, H29C, H30A, H30B, H30C, C19, C8, H9, H7,
 H19, C20, C21, C10, H20A, H20B, H20C, H10, C11, C12, H11A, H11B, H11C, H12A,
 H12B, H12C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C10(H10), C19(H19), C28(H28)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C14(H14), C24(H24), C27(H27), C17(H17), C26(H26)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C20(H20A,H20B,H20C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_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
S001 S 0.38925(5) 0.80116(13) 0.41879(5) 0.0743(3) Uani 1 1 d . . . . .
S002 S 0.55548(5) 0.61677(14) 0.63533(4) 0.0751(3) Uani 1 1 d . . . . .
S003 S 0.44341(5) 0.90733(13) 0.55558(5) 0.0771(3) Uani 1 1 d . . . . .
C5 C 0.48033(17) 0.5379(5) 0.66595(15) 0.0581(9) Uani 1 1 d . . . . .
C8 C 0.36457(18) 0.4067(5) 0.71753(16) 0.0633(9) Uani 1 1 d . . . . .
C9 C 0.3910(2) 0.2812(6) 0.67801(17) 0.0700(11) Uani 1 1 d . . . . .
C2 C 0.47138(18) 0.6739(4) 0.52393(17) 0.0561(9) Uani 1 1 d . . . . .
C1 C 0.44721(16) 0.6228(5) 0.46447(16) 0.0561(9) Uani 1 1 d . . . . .
C3 C 0.52437(18) 0.5524(5) 0.55978(14) 0.0567(9) Uani 1 1 d . . . . .
C13 C 0.34873(18) 0.8817(5) 0.54886(15) 0.0621(9) Uani 1 1 d . . . . .
C4 C 0.4487(2) 0.3429(6) 0.65334(18) 0.0712(11) Uani 1 1 d . . . . .
C6 C 0.45469(19) 0.6637(5) 0.70554(16) 0.0673(10) Uani 1 1 d . . . . .
H6 H 0.475223 0.794749 0.714962 0.081 Uiso 1 1 calc R U . . .
C7 C 0.3989(2) 0.5968(6) 0.73127(18) 0.0722(11) Uani 1 1 d . . . . .
C22 C 0.30476(19) 0.6782(5) 0.40242(16) 0.0658(10) Uani 1 1 d . . . . .
C10 C 0.3003(2) 0.3470(6) 0.74409(18) 0.0799(11) Uani 1 1 d . . . . .
H10 H 0.311589 0.385958 0.785883 0.096 Uiso 1 1 calc R U . . .
C23 C 0.2887(2) 0.4759(6) 0.41654(19) 0.0797(12) Uani 1 1 d . . . . .
C14 C 0.3169(2) 0.7013(5) 0.56202(17) 0.0773(11) Uani 1 1 d . . . . .
H14 H 0.344296 0.580829 0.571763 0.093 Uiso 1 1 calc R U . . .
C11 C 0.2824(2) 0.1145(6) 0.74138(19) 0.1057(14) Uani 1 1 d . . . . .
H11A H 0.267979 0.072416 0.700942 0.159 Uiso 1 1 calc R U . . .
H11B H 0.243680 0.088341 0.762146 0.159 Uiso 1 1 calc R U . . .
H11C H 0.324172 0.035965 0.759326 0.159 Uiso 1 1 calc R U . . .
C24 C 0.2183(2) 0.4004(6) 0.39990(19) 0.0904(12) Uani 1 1 d . . . . .
H24 H 0.208710 0.263301 0.409752 0.109 Uiso 1 1 calc R U . . .
C25 C 0.1636(2) 0.5167(8) 0.3702(2) 0.0944(13) Uani 1 1 d . . . . .
C15 C 0.2441(3) 0.6985(8) 0.5608(2) 0.0962(15) Uani 1 1 d . . . . .
C27 C 0.2498(3) 0.7972(6) 0.3724(2) 0.0964(14) Uani 1 1 d . . . . .
H27 H 0.259078 0.934608 0.362587 0.116 Uiso 1 1 calc R U . . .
C16 C 0.2008(2) 0.8683(8) 0.5486(2) 0.0951(13) Uani 1 1 d . . . . .
C17 C 0.2342(3) 1.0490(7) 0.5362(2) 0.1084(15) Uani 1 1 d . . . . .
H17 H 0.206656 1.169928 0.527644 0.130 Uiso 1 1 calc R U . . .
C12 C 0.2345(2) 0.4738(7) 0.7160(2) 0.1253(17) Uani 1 1 d . . . . .
H12A H 0.246753 0.620032 0.717124 0.188 Uiso 1 1 calc R U . . .
H12B H 0.196228 0.451075 0.737466 0.188 Uiso 1 1 calc R U . . .
H12C H 0.219126 0.430368 0.675822 0.188 Uiso 1 1 calc R U . . .
C18 C 0.3069(3) 1.0578(6) 0.53594(19) 0.0891(13) Uani 1 1 d . . . . .
C26 C 0.1807(2) 0.7183(8) 0.3562(2) 0.1149(16) Uani 1 1 d . . . . .
H26 H 0.144721 0.803395 0.335222 0.138 Uiso 1 1 calc R U . . .
C19 C 0.1209(3) 0.8675(10) 0.5499(3) 0.155(2) Uani 1 1 d D . . . .
H19 H 0.104810 0.980310 0.521626 0.187 Uiso 1 1 calc R U . . .
C28 C 0.0878(3) 0.4248(10) 0.3528(3) 0.161(2) Uani 1 1 d . . . . .
H28 H 0.083356 0.316961 0.382160 0.193 Uiso 1 1 calc R U . . .
C20 C 0.1031(3) 0.9588(11) 0.6022(4) 0.233(4) Uani 1 1 d . . . . .
H20A H 0.126995 0.882582 0.636135 0.349 Uiso 1 1 calc R U . . .
H20B H 0.051832 0.952400 0.600112 0.349 Uiso 1 1 calc R U . . .
H20C H 0.118559 1.102392 0.605225 0.349 Uiso 1 1 calc R U . . .
C29 C 0.0779(3) 0.3242(15) 0.2987(4) 0.324(7) Uani 1 1 d . . . . .
H29A H 0.066167 0.425693 0.267703 0.486 Uiso 1 1 calc R U . . .
H29B H 0.039292 0.224749 0.296210 0.486 Uiso 1 1 calc R U . . .
H29C H 0.121541 0.252521 0.294813 0.486 Uiso 1 1 calc R U . . .
C30 C 0.0301(3) 0.5769(13) 0.3547(4) 0.276(5) Uani 1 1 d . . . . .
H30A H 0.035628 0.634808 0.393725 0.415 Uiso 1 1 calc R U . . .
H30B H -0.015848 0.508366 0.344790 0.415 Uiso 1 1 calc R U . . .
H30C H 0.032843 0.687367 0.326973 0.415 Uiso 1 1 calc R U . . .
C21 C 0.0834(3) 0.7111(17) 0.5228(5) 0.383(9) Uani 1 1 d D . . . .
H21A H 0.079548 0.726671 0.480928 0.575 Uiso 1 1 calc R U . . .
H21B H 0.036028 0.710828 0.532362 0.575 Uiso 1 1 calc R U . . .
H21C H 0.107235 0.581288 0.535225 0.575 Uiso 1 1 calc R U . . .
H7 H 0.3794(12) 0.678(3) 0.7580(12) 0.037(8) Uiso 1 1 d . . . . .
H9 H 0.3674(15) 0.154(4) 0.6688(13) 0.066(10) Uiso 1 1 d . . . . .
H4 H 0.4744(18) 0.252(5) 0.6335(17) 0.096(13) Uiso 1 1 d . . . . .
H18 H 0.3306(14) 1.183(4) 0.5292(12) 0.055(9) Uiso 1 1 d . . . . .
H15 H 0.2281(15) 0.586(4) 0.5696(13) 0.052(11) Uiso 1 1 d . . . . .
H23 H 0.3244(14) 0.379(4) 0.4331(12) 0.051(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C1 1.780(3) . ?
S001 C22 1.753(4) . ?
S002 C5 1.771(3) . ?
S002 C3 1.780(3) . ?
S003 C2 1.781(3) . ?
S003 C13 1.771(4) . ?
C5 C4 1.387(4) . ?
C5 C6 1.370(4) . ?
C8 C9 1.375(4) . ?
C8 C7 1.384(4) . ?
C8 C10 1.506(5) . ?
C9 C4 1.377(5) . ?
C9 H9 0.93(3) . ?
C2 C1 1.401(5) . ?
C2 C3 1.405(4) . ?
C1 C3 1.401(4) 3_666 ?
C13 C14 1.359(4) . ?
C13 C18 1.373(5) . ?
C4 H4 0.93(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.370(5) . ?
C7 H7 0.93(2) . ?
C22 C23 1.379(5) . ?
C22 C27 1.364(5) . ?
C10 H10 0.9800 . ?
C10 C11 1.520(5) . ?
C10 C12 1.520(5) . ?
C23 C24 1.396(5) . ?
C23 H23 0.94(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C25 1.349(5) . ?
C25 C26 1.379(5) . ?
C25 C28 1.528(6) . ?
C15 C16 1.354(5) . ?
C15 H15 0.82(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.382(5) . ?
C16 C17 1.368(5) . ?
C16 C19 1.513(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C18 H18 0.94(3) . ?
C26 H26 0.9300 . ?
C19 H19 0.9800 . ?
C19 C20 1.435(7) . ?
C19 C21 1.312(7) . ?
C28 H28 0.9800 . ?
C28 C29 1.384(8) . ?
C28 C30 1.464(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 S001 C1 105.93(16) . . ?
C5 S002 C3 100.58(15) . . ?
C13 S003 C2 104.96(16) . . ?
C4 C5 S002 121.1(3) . . ?
C6 C5 S002 120.6(3) . . ?
C6 C5 C4 118.2(3) . . ?
C9 C8 C7 116.8(4) . . ?
C9 C8 C10 122.8(3) . . ?
C7 C8 C10 120.4(3) . . ?
C8 C9 C4 121.4(4) . . ?
C8 C9 H9 116.2(19) . . ?
C4 C9 H9 122.4(18) . . ?
C1 C2 S003 121.9(3) . . ?
C1 C2 C3 120.9(3) . . ?
C3 C2 S003 116.9(3) . . ?
C2 C1 S001 118.8(3) . . ?
C2 C1 C3 119.9(3) . 3_666 ?
C3 C1 S001 120.8(3) 3_666 . ?
C2 C3 S002 121.1(3) . . ?
C1 C3 S002 119.6(3) 3_666 . ?
C1 C3 C2 119.2(3) 3_666 . ?
C14 C13 S003 122.7(3) . . ?
C14 C13 C18 118.8(4) . . ?
C18 C13 S003 118.2(3) . . ?
C5 C4 H4 115(2) . . ?
C9 C4 C5 120.8(4) . . ?
C9 C4 H4 124(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C8 C7 H7 114.4(15) . . ?
C6 C7 C8 122.6(4) . . ?
C6 C7 H7 123.0(15) . . ?
C23 C22 S001 126.8(3) . . ?
C27 C22 S001 115.7(3) . . ?
C27 C22 C23 117.4(4) . . ?
C8 C10 H10 107.1 . . ?
C8 C10 C11 114.8(3) . . ?
C8 C10 C12 110.3(3) . . ?
C11 C10 H10 107.1 . . ?
C11 C10 C12 110.1(3) . . ?
C12 C10 H10 107.1 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23 122.6(16) . . ?
C24 C23 H23 117.1(16) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C23 C24 H24 118.4 . . ?
C25 C24 C23 123.2(4) . . ?
C25 C24 H24 118.4 . . ?
C24 C25 C26 116.3(4) . . ?
C24 C25 C28 120.8(5) . . ?
C26 C25 C28 123.0(5) . . ?
C14 C15 H15 115(2) . . ?
C16 C15 C14 123.9(5) . . ?
C16 C15 H15 121(2) . . ?
C22 C27 H27 119.2 . . ?
C22 C27 C26 121.6(4) . . ?
C26 C27 H27 119.2 . . ?
C15 C16 C17 115.7(4) . . ?
C15 C16 C19 123.9(5) . . ?
C17 C16 C19 120.4(5) . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.2(4) . . ?
C18 C17 H17 118.9 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C18 C17 120.0(4) . . ?
C13 C18 H18 117.3(17) . . ?
C17 C18 H18 122.7(16) . . ?
C25 C26 C27 121.7(4) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C16 C19 H19 99.8 . . ?
C20 C19 C16 114.0(5) . . ?
C20 C19 H19 99.8 . . ?
C21 C19 C16 116.3(6) . . ?
C21 C19 H19 99.8 . . ?
C21 C19 C20 121.3(7) . . ?
C25 C28 H28 106.5 . . ?
C29 C28 C25 112.1(5) . . ?
C29 C28 H28 106.5 . . ?
C29 C28 C30 111.1(6) . . ?
C30 C28 C25 113.6(5) . . ?
C30 C28 H28 106.5 . . ?
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 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
S001 C22 C23 C24 -179.6(3) . . . . ?
S001 C22 C27 C26 179.3(4) . . . . ?
S002 C5 C4 C9 179.0(3) . . . . ?
S002 C5 C6 C7 -176.7(3) . . . . ?
S003 C2 C1 S001 2.2(4) . . . . ?
S003 C2 C1 C3 174.3(2) . . . 3_666 ?
S003 C2 C3 S002 5.8(3) . . . . ?
S003 C2 C3 C1 -174.6(2) . . . 3_666 ?
S003 C13 C14 C15 174.2(3) . . . . ?
S003 C13 C18 C17 -173.5(4) . . . . ?
C5 S002 C3 C2 73.6(3) . . . . ?
C5 S002 C3 C1 -106.1(3) . . . 3_666 ?
C5 C6 C7 C8 -2.3(6) . . . . ?
C8 C9 C4 C5 -2.5(6) . . . . ?
C9 C8 C7 C6 2.6(6) . . . . ?
C9 C8 C10 C11 19.9(5) . . . . ?
C9 C8 C10 C12 -105.2(4) . . . . ?
C2 S003 C13 C14 44.7(4) . . . . ?
C2 S003 C13 C18 -142.4(3) . . . . ?
C1 S001 C22 C23 -6.5(4) . . . . ?
C1 S001 C22 C27 173.7(3) . . . . ?
C1 C2 C3 S002 179.9(2) . . . . ?
C1 C2 C3 C1 -0.5(5) . . . 3_666 ?
C3 S002 C5 C4 48.6(3) . . . . ?
C3 S002 C5 C6 -135.3(3) . . . . ?
C3 C2 C1 S001 -171.6(2) . . . . ?
C3 C2 C1 C3 0.5(5) . . . 3_666 ?
C13 S003 C2 C1 62.3(3) . . . . ?
C13 S003 C2 C3 -123.7(2) . . . . ?
C13 C14 C15 C16 -1.8(7) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
C6 C5 C4 C9 2.8(6) . . . . ?
C7 C8 C9 C4 -0.2(6) . . . . ?
C7 C8 C10 C11 -161.8(4) . . . . ?
C7 C8 C10 C12 73.1(5) . . . . ?
C22 S001 C1 C2 -110.8(3) . . . . ?
C22 S001 C1 C3 77.2(3) . . . 3_666 ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C22 C27 C26 C25 0.9(7) . . . . ?
C10 C8 C9 C4 178.2(4) . . . . ?
C10 C8 C7 C6 -175.9(3) . . . . ?
C23 C22 C27 C26 -0.5(6) . . . . ?
C23 C24 C25 C26 0.6(6) . . . . ?
C23 C24 C25 C28 179.5(4) . . . . ?
C14 C13 C18 C17 -0.3(6) . . . . ?
C14 C15 C16 C17 0.9(7) . . . . ?
C14 C15 C16 C19 -177.2(5) . . . . ?
C24 C25 C26 C27 -0.9(7) . . . . ?
C24 C25 C28 C29 -87.9(8) . . . . ?
C24 C25 C28 C30 145.1(6) . . . . ?
C15 C16 C17 C18 0.2(7) . . . . ?
C15 C16 C19 C20 101.4(7) . . . . ?
C15 C16 C19 C21 -47.2(10) . . . . ?
C27 C22 C23 C24 0.2(6) . . . . ?
C16 C17 C18 C13 -0.5(7) . . . . ?
C17 C16 C19 C20 -76.6(8) . . . . ?
C17 C16 C19 C21 134.8(8) . . . . ?
C18 C13 C14 C15 1.4(6) . . . . ?
C26 C25 C28 C29 91.0(8) . . . . ?
C26 C25 C28 C30 -36.0(8) . . . . ?
C19 C16 C17 C18 178.4(5) . . . . ?
C28 C25 C26 C27 -179.8(5) . . . . ?

_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 1.048
_oxdiff_exptl_absorpt_empirical_full_min 0.941
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8783 16301 5400 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.1217 16189 5400 nmt -1.0031 -0.1631 -0.0150 -0.0195 0.9957 -0.0093 0.0246
-0.0838 -0.9952

_twin_special_details            
;
Component 2 rotated by -178.9079° 
around [-0.08 1.00 -0.04] (reciprocal) or [-0.01 1.00 -0.00] (direct)
;
# start Validation Reply Form
_vrf_PLAT026_A6-iPr_Form-II_RT   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 27% Check
RESPONSE: this is due to the twinning treatment, a considerable 
fraction of had to be discarded during modeling 
;
