# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_ag252_3_150k
_database_code_depnum_ccdc_archive 'CCDC 2267417'
loop_
_audit_author_name
_audit_author_address
'Alexandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2023-06-04 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
_audit_creation_date             2020-10-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
a.gallegogonzalez@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 O2 S2'
_chemical_formula_sum            'C28 H24 O2 S2'
_chemical_formula_weight         456.59
_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 0.0148 0.0070 '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 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4248 '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                   10.9064(5)
_cell_length_b                   18.3923(11)
_cell_length_c                   10.9552(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.901(4)
_cell_angle_gamma                90
_cell_volume                     2197.27(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    78527
_cell_measurement_temperature    150
_cell_measurement_theta_max      59.29
_cell_measurement_theta_min      3.51
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.768
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  0.4775
_exptl_absorpt_correction_T_min  0.037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 4 6 0.7847
17 -20 -30 0.7340
9 30 4 0.6240
-10 -30 -3 0.6288
30 1 0 0.4039
-30 -1 1 0.3898

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            35054
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         59.431
_diffrn_reflns_theta_min         4.087
_diffrn_ambient_temperature      150
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2869
_reflns_number_total             4619
_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       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)'
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
X-Area X-Red32 1.65.0.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0813
_refine_ls_restrained_S_all      1.030
_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)+(0.1791P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2333
_refine_ls_wR_factor_ref         0.2574
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C19(H19A,H19B), C20(H20A,H20B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C17(H17), C5(H5), C2(H2), C10(H10), C21(H21), C23(H23), C18(H18),
 C9(H9), C24(H24)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C26(H26A,H26B,H26C)
;
_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 0.36043(7) 0.47071(4) 0.25070(9) 0.0672(3) Uani 1 1 d . . . . .
S2 S 0.64081(7) 1.02858(4) 0.25169(9) 0.0688(3) Uani 1 1 d . . . . .
O2 O 0.4222(2) 0.98175(14) 0.1795(3) 0.0865(8) Uani 1 1 d . . . . .
O1 O 0.5762(2) 0.51865(14) 0.1789(3) 0.0834(8) Uani 1 1 d . . . . .
C4 C 0.3759(2) 0.75396(16) 0.2661(3) 0.0546(7) Uani 1 1 d . . . . .
C15 C 0.6351(2) 0.81344(15) 0.3380(3) 0.0537(7) Uani 1 1 d . . . . .
C8 C 0.3670(2) 0.68608(15) 0.4608(3) 0.0548(7) Uani 1 1 d . . . . .
C6 C 0.3519(2) 0.81603(16) 0.4586(3) 0.0574(8) Uani 1 1 d . . . . .
H6 H 0.334561 0.860098 0.500102 0.069 Uiso 1 1 calc R U . . .
C3 C 0.3677(2) 0.68627(15) 0.3309(3) 0.0544(7) Uani 1 1 d . . . . .
C13 C 0.6264(2) 0.74705(16) 0.5334(3) 0.0566(7) Uani 1 1 d . . . . .
C17 C 0.6494(2) 0.68323(16) 0.3426(3) 0.0592(8) Uani 1 1 d . . . . .
H17 H 0.665027 0.638588 0.302111 0.071 Uiso 1 1 calc R U . . .
C14 C 0.6341(2) 0.81427(15) 0.4661(3) 0.0543(7) Uani 1 1 d . . . . .
C16 C 0.6283(2) 0.74510(16) 0.2731(3) 0.0552(7) Uani 1 1 d . . . . .
C5 C 0.3540(2) 0.81616(16) 0.3320(3) 0.0595(8) Uani 1 1 d . . . . .
H5 H 0.339883 0.860507 0.289634 0.071 Uiso 1 1 calc R U . . .
C7 C 0.3744(2) 0.75358(16) 0.5266(3) 0.0575(8) Uani 1 1 d . . . . .
C2 C 0.3669(2) 0.61924(17) 0.2675(3) 0.0550(7) Uani 1 1 d . . . . .
H2 H 0.366627 0.618742 0.180774 0.066 Uiso 1 1 calc R U . . .
C10 C 0.3664(3) 0.55356(17) 0.4585(3) 0.0615(8) Uani 1 1 d . . . . .
H10 H 0.365521 0.508561 0.501070 0.074 Uiso 1 1 calc R U . . .
C21 C 0.6359(2) 0.88037(17) 0.2720(3) 0.0557(7) Uani 1 1 d . . . . .
H21 H 0.637157 0.880034 0.185339 0.067 Uiso 1 1 calc R U . . .
C23 C 0.6339(3) 0.94645(17) 0.4613(3) 0.0613(8) Uani 1 1 d . . . . .
H23 H 0.633750 0.991696 0.503115 0.074 Uiso 1 1 calc R U . . .
C22 C 0.6350(3) 0.94556(16) 0.3344(3) 0.0601(8) Uani 1 1 d . . . . .
C1 C 0.3666(3) 0.55407(16) 0.3319(3) 0.0599(8) Uani 1 1 d . . . . .
C18 C 0.6485(3) 0.68421(16) 0.4698(3) 0.0587(8) Uani 1 1 d . . . . .
H18 H 0.663624 0.640409 0.513481 0.070 Uiso 1 1 calc R U . . .
C9 C 0.3675(2) 0.61816(16) 0.5232(3) 0.0574(7) Uani 1 1 d . . . . .
H9 H 0.368479 0.617197 0.609931 0.069 Uiso 1 1 calc R U . . .
C11 C 0.4283(3) 0.75852(18) 0.6538(3) 0.0633(8) Uani 1 1 d . . . . .
H11A H 0.386564 0.723039 0.706905 0.076 Uiso 1 1 calc R U . . .
H11B H 0.412991 0.807743 0.686811 0.076 Uiso 1 1 calc R U . . .
C19 C 0.5723(3) 0.73995(17) 0.1459(3) 0.0615(8) Uani 1 1 d . . . . .
H19A H 0.584058 0.689998 0.114581 0.074 Uiso 1 1 calc R U . . .
H19B H 0.616206 0.773652 0.091353 0.074 Uiso 1 1 calc R U . . .
C24 C 0.6330(2) 0.88259(16) 0.5273(3) 0.0572(7) Uani 1 1 d . . . . .
H24 H 0.631771 0.884184 0.613967 0.069 Uiso 1 1 calc R U . . .
C20 C 0.4333(3) 0.75851(17) 0.1415(3) 0.0611(8) Uani 1 1 d . . . . .
H20A H 0.422102 0.808261 0.108648 0.073 Uiso 1 1 calc R U . . .
H20B H 0.390630 0.724344 0.085341 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5697(3) 0.74316(18) 0.6576(3) 0.0612(8) Uani 1 1 d . . . . .
H12A H 0.610315 0.779065 0.712060 0.073 Uiso 1 1 calc R U . . .
H12B H 0.584290 0.694213 0.692525 0.073 Uiso 1 1 calc R U . . .
C25 C 0.5033(3) 0.46934(18) 0.1740(3) 0.0649(8) Uani 1 1 d . . . . .
C27 C 0.4957(3) 1.03010(17) 0.1745(3) 0.0655(8) Uani 1 1 d . . . . .
C28 C 0.4778(4) 1.0967(2) 0.0981(3) 0.0759(9) Uani 1 1 d . . . . .
H28A H 0.542200 1.132142 0.118007 0.114 Uiso 1 1 calc R U . . .
H28B H 0.397402 1.118008 0.114535 0.114 Uiso 1 1 calc R U . . .
H28C H 0.482184 1.083652 0.011507 0.114 Uiso 1 1 calc R U . . .
C26 C 0.5198(4) 0.4027(2) 0.0978(3) 0.0767(10) Uani 1 1 d . . . . .
H26A H 0.460036 0.365746 0.121690 0.115 Uiso 1 1 calc R U . . .
H26B H 0.602992 0.383671 0.110369 0.115 Uiso 1 1 calc R U . . .
H26C H 0.507183 0.414970 0.011491 0.115 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 C1 1.773(3) . ?
S1 C25 1.783(4) . ?
S2 C22 1.777(3) . ?
S2 C27 1.783(4) . ?
O2 C27 1.199(4) . ?
O1 C25 1.206(4) . ?
C4 C3 1.436(4) . ?
C4 C5 1.376(4) . ?
C4 C20 1.514(5) . ?
C15 C14 1.404(4) . ?
C15 C16 1.445(4) . ?
C15 C21 1.427(4) . ?
C8 C3 1.423(5) . ?
C8 C7 1.437(4) . ?
C8 C9 1.424(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.387(5) . ?
C6 C7 1.389(4) . ?
C3 C2 1.415(4) . ?
C13 C14 1.443(4) . ?
C13 C18 1.373(4) . ?
C13 C12 1.505(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.386(4) . ?
C17 C18 1.394(5) . ?
C14 C24 1.424(4) . ?
C16 C19 1.516(5) . ?
C5 H5 0.9500 . ?
C7 C11 1.507(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.391(4) . ?
C10 H10 0.9500 . ?
C10 C1 1.387(5) . ?
C10 C9 1.383(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.391(5) . ?
C23 C24 1.380(4) . ?
C18 H18 0.9500 . ?
C9 H9 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.567(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.554(4) . ?
C24 H24 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C25 C26 1.495(5) . ?
C27 C28 1.495(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
C1 S1 C25 102.84(15) . . ?
C22 S2 C27 102.50(15) . . ?
C3 C4 C20 121.6(3) . . ?
C5 C4 C3 116.7(3) . . ?
C5 C4 C20 120.3(3) . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 C21 119.8(3) . . ?
C21 C15 C16 120.2(3) . . ?
C3 C8 C7 119.9(3) . . ?
C3 C8 C9 118.8(3) . . ?
C9 C8 C7 121.2(3) . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.1(3) . . ?
C7 C6 H6 118.9 . . ?
C8 C3 C4 119.8(3) . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 C8 119.2(3) . . ?
C14 C13 C12 122.1(3) . . ?
C18 C13 C14 116.7(3) . . ?
C18 C13 C12 119.8(3) . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.3(3) . . ?
C18 C17 H17 118.8 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 C24 118.7(3) . . ?
C24 C14 C13 121.0(3) . . ?
C15 C16 C19 121.5(3) . . ?
C17 C16 C15 115.9(3) . . ?
C17 C16 C19 121.0(3) . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C8 C7 C11 122.2(3) . . ?
C6 C7 C8 116.0(3) . . ?
C6 C7 C11 120.6(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 H2 119.9 . . ?
C1 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C1 120.4(3) . . ?
C15 C21 H21 120.0 . . ?
C22 C21 C15 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C24 C23 C22 121.0(3) . . ?
C21 C22 S2 119.6(3) . . ?
C21 C22 C23 120.3(3) . . ?
C23 C22 S2 120.0(2) . . ?
C2 C1 S1 119.4(3) . . ?
C10 C1 S1 119.7(2) . . ?
C10 C1 C2 120.9(3) . . ?
C13 C18 C17 121.5(3) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C7 C11 H11A 109.1 . . ?
C7 C11 H11B 109.1 . . ?
C7 C11 C12 112.5(3) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C16 C19 H19A 108.9 . . ?
C16 C19 H19B 108.9 . . ?
C16 C19 C20 113.2(3) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C14 C24 H24 119.9 . . ?
C23 C24 C14 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
C4 C20 C19 112.1(3) . . ?
C4 C20 H20A 109.2 . . ?
C4 C20 H20B 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C13 C12 C11 112.7(3) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
O1 C25 S1 123.3(3) . . ?
O1 C25 C26 123.8(3) . . ?
C26 C25 S1 112.8(2) . . ?
O2 C27 S2 123.8(3) . . ?
O2 C27 C28 123.5(3) . . ?
C28 C27 S2 112.7(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C4 C3 C2 C1 176.0(2) . . . . ?
C15 C14 C24 C23 -0.4(4) . . . . ?
C15 C16 C19 C20 -64.3(4) . . . . ?
C15 C21 C22 S2 178.1(2) . . . . ?
C15 C21 C22 C23 0.4(4) . . . . ?
C8 C3 C2 C1 -0.6(4) . . . . ?
C8 C7 C11 C12 67.4(4) . . . . ?
C6 C7 C11 C12 -99.7(3) . . . . ?
C3 C4 C5 C6 14.4(4) . . . . ?
C3 C4 C20 C19 -64.9(4) . . . . ?
C3 C8 C7 C6 15.1(4) . . . . ?
C3 C8 C7 C11 -152.6(3) . . . . ?
C3 C8 C9 C10 -1.1(4) . . . . ?
C3 C2 C1 S1 177.9(2) . . . . ?
C3 C2 C1 C10 0.3(4) . . . . ?
C13 C14 C24 C23 -176.6(3) . . . . ?
C17 C16 C19 C20 100.8(3) . . . . ?
C14 C15 C16 C17 -14.3(4) . . . . ?
C14 C15 C16 C19 151.5(3) . . . . ?
C14 C15 C21 C22 -0.4(4) . . . . ?
C14 C13 C18 C17 -14.8(4) . . . . ?
C14 C13 C12 C11 66.8(4) . . . . ?
C16 C15 C14 C13 0.1(4) . . . . ?
C16 C15 C14 C24 -176.1(2) . . . . ?
C16 C15 C21 C22 176.1(2) . . . . ?
C16 C17 C18 C13 0.1(4) . . . . ?
C16 C19 C20 C4 -18.3(4) . . . . ?
C5 C4 C3 C8 -14.8(4) . . . . ?
C5 C4 C3 C2 168.7(2) . . . . ?
C5 C4 C20 C19 101.1(3) . . . . ?
C5 C6 C7 C8 -16.3(4) . . . . ?
C5 C6 C7 C11 151.6(3) . . . . ?
C7 C8 C3 C4 0.1(4) . . . . ?
C7 C8 C3 C2 176.7(2) . . . . ?
C7 C8 C9 C10 -176.8(3) . . . . ?
C7 C6 C5 C4 1.4(4) . . . . ?
C7 C11 C12 C13 15.6(4) . . . . ?
C21 C15 C14 C13 176.6(2) . . . . ?
C21 C15 C14 C24 0.4(4) . . . . ?
C21 C15 C16 C17 169.2(2) . . . . ?
C21 C15 C16 C19 -25.0(4) . . . . ?
C22 S2 C27 O2 -3.3(4) . . . . ?
C22 S2 C27 C28 179.4(3) . . . . ?
C22 C23 C24 C14 0.4(4) . . . . ?
C1 S1 C25 O1 -3.2(4) . . . . ?
C1 S1 C25 C26 180.0(3) . . . . ?
C1 C10 C9 C8 0.9(4) . . . . ?
C18 C13 C14 C15 14.5(4) . . . . ?
C18 C13 C14 C24 -169.4(2) . . . . ?
C18 C13 C12 C11 -99.2(3) . . . . ?
C18 C17 C16 C15 14.6(4) . . . . ?
C18 C17 C16 C19 -151.3(3) . . . . ?
C9 C8 C3 C4 -175.7(2) . . . . ?
C9 C8 C3 C2 0.9(4) . . . . ?
C9 C8 C7 C6 -169.2(2) . . . . ?
C9 C8 C7 C11 23.1(4) . . . . ?
C9 C10 C1 S1 -178.1(2) . . . . ?
C9 C10 C1 C2 -0.5(4) . . . . ?
C24 C23 C22 S2 -178.1(2) . . . . ?
C24 C23 C22 C21 -0.4(4) . . . . ?
C20 C4 C3 C8 151.7(3) . . . . ?
C20 C4 C3 C2 -24.9(4) . . . . ?
C20 C4 C5 C6 -152.3(3) . . . . ?
C12 C13 C14 C15 -151.9(3) . . . . ?
C12 C13 C14 C24 24.2(4) . . . . ?
C12 C13 C18 C17 151.9(3) . . . . ?
C25 S1 C1 C2 66.0(3) . . . . ?
C25 S1 C1 C10 -116.4(3) . . . . ?
C27 S2 C22 C21 68.3(3) . . . . ?
C27 S2 C22 C23 -114.0(3) . . . . ?

_olex2_date_sample_completion    2020-10-12
_olex2_date_sample_submission    2020-10-09
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id AG252_3_150K
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT112_ag252_3_150k        
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem c 100 %Fit
RESPONSE: Platon addsymm exact does NOT suggest a different spacegroup
moreover the suggested orthorhombic spacegroup would for an angle of 
90.9 to be 90.
the data processing software also suggsts a different C-centered
Orthorhombic cell but the processed data are considerably worse
than the monoclinic one.
;
_vrf_PLAT113_ag252_3_150k        
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space Group Pbcn Check 
RESPONSE: Platon addsymm exact does NOT suggest a different spacegroup
moreover the suggested orthorhombic spacegroup would for an angle of 
90.9 to be 90.
the data processing software also suggsts a different C-centered
Orthorhombic cell but the processed data are considerably worse
than the monoclinic one.
;
