# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

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

data_240702_2p-cn_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2m06f9
_database_code_depnum_ccdc_archive 'CCDC 2413270'
loop_
_audit_author_name
_audit_author_address
'Hiroshi Nishimoto'
;The Institute for Solid State Physics, The University of Tokyo
Japan
;
_audit_update_record             
;
2024-12-27 deposited with the CCDC.	2025-07-04 downloaded from the CCDC.
;
_audit_creation_date             2024-07-05
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            2P-2DCN
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H20 N4 O4 S2'
_chemical_formula_sum            'C24 H20 N4 O4 S2'
_chemical_formula_weight         492.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H20N4O4S2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   10.1260(10)
_cell_length_b                   6.4978(6)
_cell_length_c                   17.491(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.052(11)
_cell_angle_gamma                90
_cell_volume                     1139.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    956
_cell_measurement_temperature    300
_cell_measurement_theta_max      23.1440
_cell_measurement_theta_min      2.4050
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.74a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark purple'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.1468
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8867
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.438
_diffrn_reflns_theta_min         2.352
_diffrn_ambient_temperature      300
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Rigaku HyPix-6000'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00 -50.00   0.50  367.00    --  -12.30  45.00   0.00   66
  2  ω    -43.00  68.00   0.50  367.00    --  -12.30  45.00   0.00  222
  3  ω    -49.00 -24.00   0.50  367.00    --  -12.30  45.00  30.00   50
  4  ω   -101.00  68.00   0.50  367.00    --  -12.30  45.00 120.00  338
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0181617000
_diffrn_orient_matrix_UB_12      0.0127800000
_diffrn_orient_matrix_UB_13      -0.0403233000
_diffrn_orient_matrix_UB_21      -0.0672994000
_diffrn_orient_matrix_UB_22      0.0162069000
_diffrn_orient_matrix_UB_23      0.0056276000
_diffrn_orient_matrix_UB_31      0.0123890000
_diffrn_orient_matrix_UB_32      0.1072123000
_diffrn_orient_matrix_UB_33      0.0040343000
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              ultrax
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1295
_reflns_number_total             2772
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2772
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1727
_refine_ls_R_factor_gt           0.0694
_refine_ls_restrained_S_all      0.950
_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)+(0.0866P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1896
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C)
;
_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 0.38593(9) 0.25026(14) 0.54634(6) 0.0395(3) Uani 1 1 d . . . . .
O2 O 0.7485(2) 0.0408(4) 0.55210(15) 0.0414(7) Uani 1 1 d . . . . .
O1 O 0.7384(2) 0.4287(4) 0.64372(16) 0.0434(7) Uani 1 1 d . . . . .
C2 C 0.6390(3) 0.1529(6) 0.5616(2) 0.0353(9) Uani 1 1 d . . . . .
C3 C 0.6340(3) 0.3285(6) 0.6040(2) 0.0349(9) Uani 1 1 d . . . . .
C4 C 0.5023(4) 0.4062(5) 0.6025(2) 0.0360(9) Uani 1 1 d . . . . .
C1 C 0.5119(4) 0.0855(5) 0.5228(2) 0.0347(9) Uani 1 1 d . . . . .
N1 N 0.2171(4) 0.6923(6) 0.6226(2) 0.0642(11) Uani 1 1 d . . . . .
C5 C 0.4627(4) 0.5829(5) 0.6367(2) 0.0385(9) Uani 1 1 d . . . . .
N2 N 0.6193(4) 0.8323(7) 0.7202(3) 0.0730(13) Uani 1 1 d . . . . .
C10 C 0.9421(3) 0.2349(5) 0.6209(2) 0.0373(9) Uani 1 1 d . . . . .
C8 C 0.8538(3) 0.0441(5) 0.6184(2) 0.0407(10) Uani 1 1 d . . . . .
H8A H 0.908967 -0.077455 0.616809 0.049 Uiso 1 1 calc R U . . .
H8B H 0.813280 0.037971 0.665433 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3264(4) 0.6429(6) 0.6292(2) 0.0459(11) Uani 1 1 d . . . . .
C6 C 0.5551(4) 0.7157(6) 0.6831(3) 0.0495(11) Uani 1 1 d . . . . .
C9 C 0.8570(3) 0.4279(5) 0.6065(2) 0.0430(10) Uani 1 1 d . . . . .
H9A H 0.911062 0.546283 0.624362 0.052 Uiso 1 1 calc R U . . .
H9B H 0.830797 0.443291 0.551310 0.052 Uiso 1 1 calc R U . . .
C12 C 1.0268(4) 0.2405(6) 0.7002(2) 0.0536(11) Uani 1 1 d . . . . .
H12A H 0.969564 0.246233 0.739513 0.080 Uiso 1 1 calc R U . . .
H12B H 1.083106 0.359989 0.703873 0.080 Uiso 1 1 calc R U . . .
H12C H 1.080986 0.118924 0.707111 0.080 Uiso 1 1 calc R U . . .
C11 C 1.0317(4) 0.2282(6) 0.5578(3) 0.0559(12) Uani 1 1 d . . . . .
H11A H 1.092866 0.115174 0.567175 0.084 Uiso 1 1 calc R U . . .
H11B H 1.080718 0.354688 0.557971 0.084 Uiso 1 1 calc R U . . .
H11C H 0.977886 0.210535 0.508513 0.084 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 C4 1.748(4) . ?
S1 C1 1.757(4) . ?
O2 C2 1.357(4) . ?
O2 C8 1.461(4) . ?
O1 C3 1.349(4) . ?
O1 C9 1.444(4) . ?
C2 C3 1.366(5) . ?
C2 C1 1.436(5) . ?
C3 C4 1.422(5) . ?
C4 C5 1.380(5) . ?
C1 C1 1.370(7) 3_656 ?
N1 C7 1.142(5) . ?
C5 C7 1.423(6) . ?
C5 C6 1.437(5) . ?
N2 C6 1.140(5) . ?
C10 C8 1.526(5) . ?
C10 C9 1.522(5) . ?
C10 C12 1.525(5) . ?
C10 C11 1.524(6) . ?

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
C4 S1 C1 91.75(17) . . ?
C2 O2 C8 114.4(3) . . ?
C3 O1 C9 114.0(3) . . ?
O2 C2 C3 127.4(3) . . ?
O2 C2 C1 118.2(3) . . ?
C3 C2 C1 114.3(3) . . ?
O1 C3 C2 126.7(3) . . ?
O1 C3 C4 120.2(3) . . ?
C2 C3 C4 113.1(3) . . ?
C3 C4 S1 111.1(3) . . ?
C5 C4 S1 120.8(3) . . ?
C5 C4 C3 128.0(3) . . ?
C2 C1 S1 109.6(3) . . ?
C1 C1 S1 123.8(4) 3_656 . ?
C1 C1 C2 126.5(4) 3_656 . ?
C4 C5 C7 121.7(3) . . ?
C4 C5 C6 122.6(3) . . ?
C7 C5 C6 115.7(3) . . ?
C9 C10 C8 110.4(3) . . ?
C9 C10 C12 111.3(3) . . ?
C9 C10 C11 106.5(3) . . ?
C12 C10 C8 107.4(3) . . ?
C11 C10 C8 111.2(3) . . ?
C11 C10 C12 110.1(3) . . ?
O2 C8 C10 113.2(3) . . ?
N1 C7 C5 179.3(5) . . ?
N2 C6 C5 174.1(4) . . ?
O1 C9 C10 114.6(3) . . ?


_olex2_submission_original_sample_id 240702_2P-CN
_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 1.484
_oxdiff_exptl_absorpt_empirical_full_min 0.779
####################################################################### 
# 
# 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_241031nishimoto_2phex-cn_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2m06gb
_database_code_depnum_ccdc_archive 'CCDC 2413271'
loop_
_audit_author_name
_audit_author_address
'Hiroshi Nishimoto'
;The Institute for Solid State Physics, The University of Tokyo
Japan
;
_audit_update_record             
;
2024-12-27 deposited with the CCDC.	2025-07-04 downloaded from the CCDC.
;
_audit_creation_date             2024-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014-3
_chemical_name_common            2PHex-2DCN
_chemical_formula_moiety         'C44 H60 N4 O4 S2'
_chemical_formula_sum            'C44 H60 N4 O4 S2'
_chemical_formula_weight         773.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         C44H60S2N4O4
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   5.7516(5)
_cell_length_b                   11.9089(9)
_cell_length_c                   17.9175(15)
_cell_angle_alpha                105.893(7)
_cell_angle_beta                 97.758(7)
_cell_angle_gamma                102.381(7)
_cell_volume                     1128.12(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4142
_cell_measurement_temperature    300
_cell_measurement_theta_max      24.8980
_cell_measurement_theta_min      2.4460
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.74a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark purple'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21576
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.416
_diffrn_ambient_temperature      300
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00  74.00   0.50  240.00    --  -12.30  45.00   0.00  350
  2  ω   -101.00  74.00   0.50  240.00    --  -12.30  45.00 150.00  350
  3  ω   -101.00  74.00   0.50  240.00    --  -12.30  45.00  30.00  350
  4  ω   -101.00  74.00   0.50  240.00    --  -12.30  45.00  90.00  350
  5  ω   -101.00  74.00   0.50  240.00    --  -12.30  45.00  45.00  350
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0482635000
_diffrn_orient_matrix_UB_12      -0.0624236000
_diffrn_orient_matrix_UB_13      -0.0213466000
_diffrn_orient_matrix_UB_21      0.0037145000
_diffrn_orient_matrix_UB_22      -0.0135236000
_diffrn_orient_matrix_UB_23      0.0362432000
_diffrn_orient_matrix_UB_31      -0.1196067000
_diffrn_orient_matrix_UB_32      0.0064995000
_diffrn_orient_matrix_UB_33      0.0003826000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3025
_reflns_number_total             4117
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.043
_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     275
_refine_ls_number_reflns         4117
_refine_ls_number_restraints     215
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.025
_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)+(0.0792P)²+0.2765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1560
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-C23 \\sim C19-C20
 with sigma of 0.02
 C23-C24 \\sim C20-C21
 with sigma of 0.02
 C24-C25 \\sim C21-C22
 with sigma of 0.02
 C19-C24 \\sim C19-C21
 with sigma of 0.04
 C23-C25 \\sim C20-C22
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H19C)=Sof(H19D)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=1-FVAR(1)
 Sof(H19A)=Sof(H19B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C8(H8A,H8B), C9(H9A,H9B), C17(H17A,H17B), C12(H12A,H12B),
 C18(H18A,H18B), C13(H13A,H13B), C19(H19A,H19B), C19(H19C,H19D), C14(H14A,H14B),
  C23(H23A,H23B), C15(H15A,H15B), C24(H24A,H24B), C20(H20A,H20B), C21(H21A,H21B)
5.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C22(H22A,H22B,H22C)
;
_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 0.22958(10) -0.01775(5) 0.41066(4) 0.0527(2) Uani 1 1 d . U . . .
O002 O 0.1655(3) 0.20234(14) 0.60653(10) 0.0604(5) Uani 1 1 d . U . . .
O003 O 0.6097(3) 0.30523(14) 0.54323(10) 0.0602(5) Uani 1 1 d . U . . .
C2 C 0.2375(4) 0.1548(2) 0.53973(14) 0.0483(5) Uani 1 1 d . U . . .
C1 C 0.1009(4) 0.03383(19) 0.49226(14) 0.0470(5) Uani 1 1 d . U . . .
C4 C 0.4568(4) 0.11818(19) 0.43996(13) 0.0465(5) Uani 1 1 d . U . . .
C3 C 0.4327(4) 0.2007(2) 0.51107(13) 0.0492(5) Uani 1 1 d . U . . .
C10 C 0.4500(4) 0.4122(2) 0.65768(14) 0.0522(6) Uani 1 1 d . U . . .
C5 C 0.6341(4) 0.1346(2) 0.39736(14) 0.0511(6) Uani 1 1 d . U . . .
C11 C 0.6164(4) 0.3716(2) 0.71344(15) 0.0585(6) Uani 1 1 d . U . . .
H11A H 0.6249 0.2909 0.6853 0.070 Uiso 1 1 calc R U . . .
H11B H 0.7788 0.4250 0.7252 0.070 Uiso 1 1 calc R U . . .
N2 N 0.9829(4) 0.3261(2) 0.42580(15) 0.0817(7) Uani 1 1 d . U . . .
C8 C 0.1902(4) 0.3313(2) 0.63513(16) 0.0598(6) Uani 1 1 d . U . . .
H8A H 0.1166 0.3481 0.6812 0.072 Uiso 1 1 calc R U . . .
H8B H 0.0984 0.3534 0.5944 0.072 Uiso 1 1 calc R U . . .
C6 C 0.8254(4) 0.2428(2) 0.41513(14) 0.0566(6) Uani 1 1 d . U . . .
C7 C 0.6351(5) 0.0376(3) 0.32972(17) 0.0642(7) Uani 1 1 d . U . . .
C9 C 0.5462(5) 0.4138(2) 0.58330(15) 0.0617(7) Uani 1 1 d . U . . .
H9A H 0.4241 0.4279 0.5465 0.074 Uiso 1 1 calc R U . . .
H9B H 0.6892 0.4817 0.5971 0.074 Uiso 1 1 calc R U . . .
C17 C 0.4278(5) 0.5416(2) 0.69696(17) 0.0651(7) Uani 1 1 d . U . . .
H17A H 0.3283 0.5636 0.6579 0.078 Uiso 1 1 calc R U . . .
H17B H 0.3412 0.5394 0.7396 0.078 Uiso 1 1 calc R U . . .
N1 N 0.6295(6) -0.0422(3) 0.27660(18) 0.0994(9) Uani 1 1 d . U . . .
C12 C 0.5434(6) 0.3693(3) 0.79102(17) 0.0815(8) Uani 1 1 d . U . . .
H12A H 0.5208 0.4478 0.8174 0.098 Uiso 1 1 calc R U . . .
H12B H 0.3881 0.3100 0.7798 0.098 Uiso 1 1 calc R U . . .
C18 C 0.6631(6) 0.6412(3) 0.7305(2) 0.0954(11) Uani 1 1 d . U . . .
H18A H 0.7680 0.6172 0.7668 0.114 Uiso 1 1 calc R U . . .
H18B H 0.7443 0.6484 0.6873 0.114 Uiso 1 1 calc R U . . .
C13 C 0.7226(8) 0.3401(3) 0.8465(2) 0.1106(12) Uani 1 1 d . U . . .
H13A H 0.8795 0.3980 0.8573 0.133 Uiso 1 1 calc R U . . .
H13B H 0.7416 0.2602 0.8215 0.133 Uiso 1 1 calc R U . . .
C19 C 0.6358(8) 0.7611(3) 0.7723(2) 0.1049(12) Uani 1 1 d D U . . .
H19A H 0.5807 0.7521 0.8197 0.126 Uiso 0.281(11) 1 calc R U P A 1
H19B H 0.4986 0.7710 0.7392 0.126 Uiso 0.281(11) 1 calc R U P A 1
H19C H 0.5513 0.7551 0.8150 0.126 Uiso 0.719(11) 1 calc R U P A 2
H19D H 0.5386 0.7885 0.7359 0.126 Uiso 0.719(11) 1 calc R U P A 2
C14 C 0.6381(11) 0.3432(5) 0.9269(3) 0.158(2) Uani 1 1 d . U . . .
H14A H 0.6216 0.4239 0.9508 0.190 Uiso 1 1 calc R U . . .
H14B H 0.4771 0.2880 0.9142 0.190 Uiso 1 1 calc R U . . .
C23 C 0.819(4) 0.8826(13) 0.7995(16) 0.137(9) Uani 0.281(11) 1 d D U P A 1
H23A H 0.9076 0.8930 0.7585 0.164 Uiso 0.281(11) 1 calc R U P A 1
H23B H 0.7394 0.9474 0.8130 0.164 Uiso 0.281(11) 1 calc R U P A 1
C15 C 0.7825(15) 0.3144(7) 0.9844(4) 0.221(3) Uani 1 1 d . U . . .
H15A H 0.9459 0.3671 0.9966 0.265 Uiso 1 1 calc R U . . .
H15B H 0.7923 0.2319 0.9625 0.265 Uiso 1 1 calc R U . . .
C16 C 0.6915(17) 0.3258(7) 1.0589(4) 0.250(4) Uani 1 1 d . U . . .
H16A H 0.5320 0.2719 1.0477 0.375 Uiso 1 1 calc R U . . .
H16B H 0.6839 0.4076 1.0815 0.375 Uiso 1 1 calc R U . . .
H16C H 0.7997 0.3054 1.0956 0.375 Uiso 1 1 calc R U . . .
C24 C 0.982(4) 0.882(2) 0.8696(16) 0.195(11) Uani 0.281(11) 1 d D U P A 1
H24A H 0.8873 0.8767 0.9099 0.234 Uiso 0.281(11) 1 calc R U P A 1
H24B H 1.0353 0.8083 0.8552 0.234 Uiso 0.281(11) 1 calc R U P A 1
C25 C 1.193(4) 0.980(2) 0.9049(15) 0.178(11) Uani 0.281(11) 1 d D U P A 1
H25A H 1.2500 1.0115 0.8648 0.267 Uiso 0.281(11) 1 calc R U P A 1
H25B H 1.3178 0.9526 0.9301 0.267 Uiso 0.281(11) 1 calc R U P A 1
H25C H 1.1537 1.0427 0.9438 0.267 Uiso 0.281(11) 1 calc R U P A 1
C20 C 0.8882(16) 0.8547(6) 0.8070(6) 0.126(3) Uani 0.719(11) 1 d D U P A 2
H20A H 0.9903 0.8215 0.8379 0.151 Uiso 0.719(11) 1 calc R U P A 2
H20B H 0.9638 0.8654 0.7633 0.151 Uiso 0.719(11) 1 calc R U P A 2
C21 C 0.8825(15) 0.9754(6) 0.8577(5) 0.172(4) Uani 0.719(11) 1 d D U P A 2
H21A H 0.7941 1.0117 0.8251 0.206 Uiso 0.719(11) 1 calc R U P A 2
H21B H 0.7909 0.9635 0.8979 0.206 Uiso 0.719(11) 1 calc R U P A 2
C22 C 1.112(2) 1.0593(10) 0.8967(8) 0.227(6) Uani 0.719(11) 1 d D U P A 2
H22A H 1.2025 1.0755 0.8578 0.340 Uiso 0.719(11) 1 calc R U P A 2
H22B H 1.2012 1.0257 0.9302 0.340 Uiso 0.719(11) 1 calc R U P A 2
H22C H 1.0868 1.1334 0.9283 0.340 Uiso 0.719(11) 1 calc R U P A 2


_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 1.749(2) . ?
S1 C4 1.745(2) . ?
O002 C2 1.337(3) . ?
O002 C8 1.449(3) . ?
O003 C3 1.350(3) . ?
O003 C9 1.445(3) . ?
C2 C1 1.442(3) . ?
C2 C3 1.367(3) . ?
C1 C1 1.372(4) 2_556 ?
C4 C3 1.424(3) . ?
C4 C5 1.366(3) . ?
C10 C11 1.534(3) . ?
C10 C8 1.527(3) . ?
C10 C9 1.514(3) . ?
C10 C17 1.550(3) . ?
C5 C6 1.430(3) . ?
C5 C7 1.428(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.511(4) . ?
N2 C6 1.143(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 N1 1.137(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.517(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.496(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.472(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.576(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 C23 1.504(15) . ?
C19 C20 1.555(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.397(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.466(17) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.481(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.420(17) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.485(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.425(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
C4 S1 C1 91.17(10) . . ?
C2 O002 C8 119.92(18) . . ?
C3 O003 C9 119.07(18) . . ?
O002 C2 C1 116.40(18) . . ?
O002 C2 C3 129.7(2) . . ?
C3 C2 C1 113.8(2) . . ?
C2 C1 S1 110.49(15) . . ?
C1 C1 S1 123.6(2) 2_556 . ?
C1 C1 C2 125.9(3) 2_556 . ?
C3 C4 S1 111.97(15) . . ?
C5 C4 S1 120.55(18) . . ?
C5 C4 C3 127.5(2) . . ?
O003 C3 C2 129.8(2) . . ?
O003 C3 C4 117.39(18) . . ?
C2 C3 C4 112.6(2) . . ?
C11 C10 C17 112.1(2) . . ?
C8 C10 C11 111.59(19) . . ?
C8 C10 C17 105.20(19) . . ?
C9 C10 C11 111.3(2) . . ?
C9 C10 C8 109.6(2) . . ?
C9 C10 C17 106.8(2) . . ?
C4 C5 C6 125.1(2) . . ?
C4 C5 C7 119.1(2) . . ?
C7 C5 C6 115.8(2) . . ?
C10 C11 H11A 108.2 . . ?
C10 C11 H11B 108.2 . . ?
H11A C11 H11B 107.3 . . ?
C12 C11 C10 116.4(2) . . ?
C12 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
O002 C8 C10 115.75(19) . . ?
O002 C8 H8A 108.3 . . ?
O002 C8 H8B 108.3 . . ?
C10 C8 H8A 108.3 . . ?
C10 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
N2 C6 C5 176.2(3) . . ?
N1 C7 C5 177.6(3) . . ?
O003 C9 C10 115.4(2) . . ?
O003 C9 H9A 108.4 . . ?
O003 C9 H9B 108.4 . . ?
C10 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C10 C17 H17A 108.1 . . ?
C10 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 C10 116.9(2) . . ?
C18 C17 H17A 108.1 . . ?
C18 C17 H17B 108.1 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C11 114.5(3) . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C17 C18 H18A 108.4 . . ?
C17 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 C17 115.3(3) . . ?
C19 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C12 C13 C14 111.5(4) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C18 C19 H19A 104.9 . . ?
C18 C19 H19B 104.9 . . ?
C18 C19 H19C 109.5 . . ?
C18 C19 H19D 109.5 . . ?
C18 C19 C23 129.5(11) . . ?
C18 C19 C20 110.9(5) . . ?
H19A C19 H19B 105.8 . . ?
H19C C19 H19D 108.0 . . ?
C23 C19 H19A 104.9 . . ?
C23 C19 H19B 104.9 . . ?
C20 C19 H19C 109.5 . . ?
C20 C19 H19D 109.5 . . ?
C13 C14 H14A 107.7 . . ?
C13 C14 H14B 107.7 . . ?
H14A C14 H14B 107.1 . . ?
C15 C14 C13 118.6(6) . . ?
C15 C14 H14A 107.7 . . ?
C15 C14 H14B 107.7 . . ?
C19 C23 H23A 110.8 . . ?
C19 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
C24 C23 C19 104.8(14) . . ?
C24 C23 H23A 110.8 . . ?
C24 C23 H23B 110.8 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C14 C15 C16 113.9(7) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C23 C24 H24A 107.6 . . ?
C23 C24 H24B 107.6 . . ?
H24A C24 H24B 107.0 . . ?
C25 C24 C23 118.9(18) . . ?
C25 C24 H24A 107.6 . . ?
C25 C24 H24B 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 C19 115.2(8) . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C20 C21 H21A 108.2 . . ?
C20 C21 H21B 108.2 . . ?
H21A C21 H21B 107.3 . . ?
C22 C21 C20 116.6(8) . . ?
C22 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
S1 C4 C3 O003 174.64(16) . . . . ?
S1 C4 C3 C2 -0.2(3) . . . . ?
S1 C4 C5 C6 178.72(18) . . . . ?
S1 C4 C5 C7 -1.8(3) . . . . ?
O002 C2 C1 S1 -176.42(16) . . . . ?
O002 C2 C1 C1 3.1(4) . . . 2_556 ?
O002 C2 C3 O003 1.8(4) . . . . ?
O002 C2 C3 C4 175.9(2) . . . . ?
C2 O002 C8 C10 -62.9(3) . . . . ?
C1 S1 C4 C3 0.07(17) . . . . ?
C1 S1 C4 C5 178.41(19) . . . . ?
C1 C2 C3 O003 -173.8(2) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C4 S1 C1 C2 0.07(17) . . . . ?
C4 S1 C1 C1 -179.5(3) . . . 2_556 ?
C3 O003 C9 C10 64.9(3) . . . . ?
C3 C2 C1 S1 -0.2(3) . . . . ?
C3 C2 C1 C1 179.3(3) . . . 2_556 ?
C3 C4 C5 C6 -3.2(4) . . . . ?
C3 C4 C5 C7 176.3(2) . . . . ?
C10 C11 C12 C13 -174.7(2) . . . . ?
C10 C17 C18 C19 -175.8(3) . . . . ?
C5 C4 C3 O003 -3.5(4) . . . . ?
C5 C4 C3 C2 -178.4(2) . . . . ?
C11 C10 C8 O002 -50.3(3) . . . . ?
C11 C10 C9 O003 49.7(3) . . . . ?
C11 C10 C17 C18 54.7(3) . . . . ?
C11 C12 C13 C14 178.3(3) . . . . ?
C8 O002 C2 C1 -147.3(2) . . . . ?
C8 O002 C2 C3 37.2(4) . . . . ?
C8 C10 C11 C12 -58.8(3) . . . . ?
C8 C10 C9 O003 -74.2(3) . . . . ?
C8 C10 C17 C18 176.2(3) . . . . ?
C9 O003 C3 C2 -40.2(4) . . . . ?
C9 O003 C3 C4 146.0(2) . . . . ?
C9 C10 C11 C12 178.4(2) . . . . ?
C9 C10 C8 O002 73.4(3) . . . . ?
C9 C10 C17 C18 -67.4(3) . . . . ?
C17 C10 C11 C12 58.9(3) . . . . ?
C17 C10 C8 O002 -172.1(2) . . . . ?
C17 C10 C9 O003 172.3(2) . . . . ?
C17 C18 C19 C23 -167.8(13) . . . . ?
C17 C18 C19 C20 177.7(5) . . . . ?
C12 C13 C14 C15 178.2(5) . . . . ?
C18 C19 C23 C24 -75(3) . . . . ?
C18 C19 C20 C21 -173.8(8) . . . . ?
C13 C14 C15 C16 177.3(5) . . . . ?
C19 C23 C24 C25 173(2) . . . . ?
C19 C20 C21 C22 174.0(10) . . . . ?
C23 C19 C20 C21 37(3) . . . . ?
C20 C19 C23 C24 -37(3) . . . . ?


_olex2_submission_original_sample_id 241031nishimoto_2PHex-CN
_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 1.394
_oxdiff_exptl_absorpt_empirical_full_min 0.710
