# Supplementary Information (SI) for CrystEngComm.
# 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_2EAC
_database_code_depnum_ccdc_archive 'CCDC 2386826'
loop_
_audit_author_name
_audit_author_address
'Shohei Tashiro'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2024-09-25 deposited with the CCDC.	2024-12-27 downloaded from the CCDC.
;
_audit_creation_date             2024-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, C8 H12 N'
_chemical_formula_sum            'C8 H12 Cl N'
_chemical_formula_weight         157.64
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNClO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           145
_space_group_name_H-M_alt        'P 32'
_space_group_name_Hall           'P 32'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   21.7201(11)
_cell_length_b                   21.7201(11)
_cell_length_c                   4.8629(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1986.8(2)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    2483
_cell_measurement_temperature    93
_cell_measurement_theta_max      72.1780
_cell_measurement_theta_min      4.0760
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    3.234
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.111a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            10699
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        66.549
_diffrn_reflns_theta_max         66.549
_diffrn_reflns_theta_min         2.349
_diffrn_ambient_temperature      93
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  11.00   0.50   31.92    --   47.04 -30.00  59.00   66
  2  ω     15.00  84.00   0.50   31.92    --   47.04 -30.00  59.00  138
  3  ω     14.00 135.00   0.50   47.00    --  103.80 -59.00  74.00  242
  4  ω     16.00 135.00   0.50   47.00    --  103.80 -76.00 -92.00  238
  5  ω     77.00 134.00   0.50   31.92    --   47.04  77.00  60.00  114
  6  ω     86.00 136.00   0.50   31.92    --   47.04  82.00-180.00  100
  7  ω     82.00 126.00   0.50   31.92    --   47.04  82.00   0.00   88
  8  ω     69.00 152.00   0.50   47.00    --  103.80  30.00   0.00  166
  9  ω    163.00 189.00   0.50   47.00    --  103.80  82.00 -90.00   52
 10  ω    100.00 145.00   0.50   47.00    --  103.80  82.00 -90.00   90
 11  ω    163.00 192.00   0.50   47.00    --  103.80  30.00   0.00   58
 12  ω     27.00 185.00   0.50   47.00    --  103.80   7.00-168.00  316
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0611591000
_diffrn_orient_matrix_UB_12      -0.0017189000
_diffrn_orient_matrix_UB_13      -0.1666366000
_diffrn_orient_matrix_UB_21      0.0405855000
_diffrn_orient_matrix_UB_22      0.0069568000
_diffrn_orient_matrix_UB_23      -0.2687799000
_diffrn_orient_matrix_UB_31      -0.0362729000
_diffrn_orient_matrix_UB_32      -0.0815570000
_diffrn_orient_matrix_UB_33      -0.0193043000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.971
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                3842
_reflns_number_total             4608
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.111a 64-bit (release 27-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 1407 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4608
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      0.978
_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)+(0.0554P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1310
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.620(3)
 0.380(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C7(H7A,H7B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C18(H18), C10(H10), C21(H21), C2(H2), C4(H4), C3(H3), C19(H19),
 C5(H5), C11(H11), C20(H20), C12(H12)
3.c Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N2(H2A,H2B,H2C), N1(H1A,H1B,H1C), C24(H24A,H24B,H24C),
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C)
;
_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
Cl2 Cl 0.94035(13) 1.07280(12) 0.2054(4) 0.0356(6) Uani 1 1 d . . . . .
Cl1 Cl 0.59277(15) 0.39162(15) 1.1695(5) 0.0337(6) Uani 1 1 d . . . . .
Cl3 Cl 0.28759(11) 0.53697(12) -0.1760(4) 0.0295(5) Uani 1 1 d . . . . .
N3 N 0.3919(4) 0.5923(4) 0.3106(16) 0.0265(16) Uani 1 1 d . . . . .
H3A H 0.355995 0.577543 0.185942 0.032 Uiso 1 1 calc R U . . .
H3B H 0.410968 0.639698 0.341469 0.032 Uiso 1 1 calc R U . . .
H3C H 0.374530 0.568158 0.471075 0.032 Uiso 1 1 calc R U . . .
C14 C 0.7523(5) 0.8895(5) 0.554(2) 0.032(2) Uani 1 1 d . . . . .
C13 C 0.6787(5) 0.8475(6) 0.540(2) 0.039(2) Uani 1 1 d . . . . .
H13 H 0.650293 0.858094 0.657121 0.046 Uiso 1 1 calc R U . . .
N2 N 0.8690(4) 0.9128(4) 0.3766(17) 0.0292(18) Uani 1 1 d . . . . .
H2A H 0.885986 0.897896 0.235864 0.035 Uiso 1 1 calc R U . . .
H2B H 0.886113 0.906666 0.538963 0.035 Uiso 1 1 calc R U . . .
H2C H 0.883302 0.959630 0.353779 0.035 Uiso 1 1 calc R U . . .
N1 N 0.6944(4) 0.4617(4) 0.6744(15) 0.0290(17) Uani 1 1 d . . . . .
H1A H 0.662800 0.441460 0.534223 0.035 Uiso 1 1 calc R U . . .
H1B H 0.672423 0.442559 0.837078 0.035 Uiso 1 1 calc R U . . .
H1C H 0.731160 0.453297 0.650428 0.035 Uiso 1 1 calc R U . . .
C18 C 0.4918(5) 0.6247(5) 0.0009(18) 0.031(2) Uani 1 1 d . . . . .
H18 H 0.487279 0.664185 -0.054036 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7587(5) 0.8134(5) 0.197(2) 0.032(2) Uani 1 1 d . . . . .
H10 H 0.786808 0.801881 0.081642 0.039 Uiso 1 1 calc R U . . .
C15 C 0.7857(6) 0.9525(6) 0.746(2) 0.041(3) Uani 1 1 d . . . . .
H15A H 0.836671 0.967833 0.770174 0.050 Uiso 1 1 calc R U . . .
H15B H 0.762558 0.937827 0.928700 0.050 Uiso 1 1 calc R U . . .
C1 C 0.7220(5) 0.5393(5) 0.6769(19) 0.029(2) Uani 1 1 d . . . . .
C21 C 0.5056(5) 0.5109(5) 0.180(2) 0.035(2) Uani 1 1 d . . . . .
H21 H 0.511209 0.472432 0.241246 0.042 Uiso 1 1 calc R U . . .
C9 C 0.7908(5) 0.8710(5) 0.3787(18) 0.028(2) Uani 1 1 d . . . . .
C2 C 0.6891(5) 0.5642(5) 0.501(2) 0.032(2) Uani 1 1 d . . . . .
H2 H 0.650385 0.531981 0.389656 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7690(6) 0.6818(5) 0.658(2) 0.045(3) Uani 1 1 d . . . . .
H4 H 0.786278 0.731483 0.651538 0.054 Uiso 1 1 calc R U . . .
C22 C 0.4523(5) 0.5211(5) 0.2971(17) 0.0244(19) Uani 1 1 d . . . . .
C17 C 0.4477(4) 0.5783(5) 0.2016(16) 0.0239(18) Uani 1 1 d . . . . .
C7 C 0.8137(5) 0.5575(7) 1.041(2) 0.048(3) Uani 1 1 d . . . . .
H7A H 0.818501 0.579846 1.222892 0.057 Uiso 1 1 calc R U . . .
H7B H 0.782972 0.505486 1.064170 0.057 Uiso 1 1 calc R U . . .
C3 C 0.7135(5) 0.6377(5) 0.490(2) 0.038(2) Uani 1 1 d . . . . .
H3 H 0.692178 0.656138 0.370326 0.046 Uiso 1 1 calc R U . . .
C23 C 0.4019(5) 0.4689(5) 0.5043(19) 0.031(2) Uani 1 1 d . . . . .
H23A H 0.391109 0.494629 0.646969 0.038 Uiso 1 1 calc R U . . .
H23B H 0.424663 0.444606 0.595397 0.038 Uiso 1 1 calc R U . . .
C19 C 0.5431(5) 0.6124(5) -0.1192(19) 0.031(2) Uani 1 1 d . . . . .
H19 H 0.572528 0.642055 -0.263351 0.038 Uiso 1 1 calc R U . . .
C5 C 0.8005(6) 0.6561(5) 0.835(2) 0.039(3) Uani 1 1 d . . . . .
H5 H 0.838468 0.687904 0.950216 0.047 Uiso 1 1 calc R U . . .
C11 C 0.6859(5) 0.7740(6) 0.188(2) 0.037(2) Uani 1 1 d . . . . .
H11 H 0.663357 0.735299 0.062693 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5505(5) 0.5559(5) -0.024(2) 0.036(2) Uani 1 1 d . . . . .
H20 H 0.586396 0.548023 -0.098288 0.043 Uiso 1 1 calc R U . . .
C12 C 0.6451(5) 0.7900(6) 0.358(2) 0.044(3) Uani 1 1 d . . . . .
H12 H 0.594651 0.762279 0.352471 0.053 Uiso 1 1 calc R U . . .
C24 C 0.3327(5) 0.4135(5) 0.368(2) 0.040(2) Uani 1 1 d . . . . .
H24A H 0.342896 0.385654 0.235883 0.060 Uiso 1 1 calc R U . . .
H24B H 0.311037 0.437578 0.271411 0.060 Uiso 1 1 calc R U . . .
H24C H 0.299851 0.381820 0.508527 0.060 Uiso 1 1 calc R U . . .
C8 C 0.8829(7) 0.5722(8) 0.951(3) 0.071(4) Uani 1 1 d . . . . .
H8A H 0.878280 0.547139 0.777526 0.107 Uiso 1 1 calc R U . . .
H8B H 0.903979 0.555929 1.090720 0.107 Uiso 1 1 calc R U . . .
H8C H 0.913429 0.623443 0.922458 0.107 Uiso 1 1 calc R U . . .
C6 C 0.7769(6) 0.5840(6) 0.845(2) 0.035(2) Uani 1 1 d . . . . .
C16 C 0.7791(7) 1.0144(6) 0.642(3) 0.054(3) Uani 1 1 d . . . . .
H16A H 0.791850 1.022158 0.446715 0.081 Uiso 1 1 calc R U . . .
H16B H 0.811099 1.057281 0.746358 0.081 Uiso 1 1 calc R U . . .
H16C H 0.729965 1.004008 0.665196 0.081 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
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N3 C17 1.487(11) . ?
C14 C13 1.391(14) . ?
C14 C15 1.511(15) . ?
C14 C9 1.386(14) . ?
C13 H13 0.9500 . ?
C13 C12 1.400(15) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N2 C9 1.473(11) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C1 1.481(11) . ?
C18 H18 0.9500 . ?
C18 C17 1.386(12) . ?
C18 C19 1.397(13) . ?
C10 H10 0.9500 . ?
C10 C9 1.400(13) . ?
C10 C11 1.372(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.511(17) . ?
C1 C2 1.384(13) . ?
C1 C6 1.368(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.405(13) . ?
C21 C20 1.390(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.410(13) . ?
C4 H4 0.9500 . ?
C4 C3 1.370(14) . ?
C4 C5 1.380(16) . ?
C22 C17 1.376(12) . ?
C22 C23 1.503(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.440(16) . ?
C7 C6 1.528(14) . ?
C3 H3 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.529(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(15) . ?
C20 H20 0.9500 . ?
C12 H12 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C17 N3 H3A 109.5 . . ?
C17 N3 H3B 109.5 . . ?
C17 N3 H3C 109.5 . . ?
C13 C14 C15 119.9(10) . . ?
C9 C14 C13 116.2(10) . . ?
C9 C14 C15 123.9(9) . . ?
C14 C13 H13 118.9 . . ?
C14 C13 C12 122.2(10) . . ?
C12 C13 H13 118.9 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C9 N2 H2A 109.5 . . ?
C9 N2 H2B 109.5 . . ?
C9 N2 H2C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 118.9(10) . . ?
C19 C18 H18 120.5 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C11 C10 C9 118.8(9) . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C14 C15 C16 112.4(9) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C2 C1 N1 116.4(8) . . ?
C6 C1 N1 121.6(8) . . ?
C6 C1 C2 121.9(9) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(10) . . ?
C14 C9 N2 120.2(8) . . ?
C14 C9 C10 122.9(9) . . ?
C10 C9 N2 116.9(8) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(10) . . ?
C3 C2 H2 120.4 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 121.9(10) . . ?
C5 C4 H4 119.0 . . ?
C21 C22 C23 120.0(8) . . ?
C17 C22 C21 116.3(8) . . ?
C17 C22 C23 123.6(8) . . ?
C18 C17 N3 116.1(8) . . ?
C22 C17 N3 119.9(7) . . ?
C22 C17 C18 123.9(9) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C8 C7 C6 114.2(10) . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 118.1(10) . . ?
C4 C3 H3 121.0 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C22 C23 C24 111.2(7) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.8(9) . . ?
C20 C19 H19 120.6 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(10) . . ?
C6 C5 H5 119.9 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(10) . . ?
C12 C11 H11 119.7 . . ?
C21 C20 C19 120.5(9) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C13 C12 H12 120.3 . . ?
C11 C12 C13 119.3(9) . . ?
C11 C12 H12 120.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C6 C7 122.7(10) . . ?
C1 C6 C5 118.7(10) . . ?
C5 C6 C7 118.7(11) . . ?
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 . . ?

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
C14 C13 C12 C11 0.3(15) . . . . ?
C13 C14 C15 C16 -74.7(13) . . . . ?
C13 C14 C9 N2 179.4(8) . . . . ?
C13 C14 C9 C10 -0.1(14) . . . . ?
N1 C1 C2 C3 -178.9(8) . . . . ?
N1 C1 C6 C7 -0.1(15) . . . . ?
N1 C1 C6 C5 179.4(9) . . . . ?
C18 C19 C20 C21 2.5(13) . . . . ?
C10 C11 C12 C13 0.6(15) . . . . ?
C15 C14 C13 C12 177.9(10) . . . . ?
C15 C14 C9 N2 1.1(14) . . . . ?
C15 C14 C9 C10 -178.4(10) . . . . ?
C1 C2 C3 C4 -0.6(14) . . . . ?
C21 C22 C17 N3 178.9(7) . . . . ?
C21 C22 C17 C18 0.2(12) . . . . ?
C21 C22 C23 C24 -95.9(10) . . . . ?
C9 C14 C13 C12 -0.5(14) . . . . ?
C9 C14 C15 C16 103.6(12) . . . . ?
C9 C10 C11 C12 -1.1(15) . . . . ?
C2 C1 C6 C7 179.7(9) . . . . ?
C2 C1 C6 C5 -0.9(15) . . . . ?
C4 C5 C6 C1 -0.2(16) . . . . ?
C4 C5 C6 C7 179.2(10) . . . . ?
C22 C21 C20 C19 -0.5(14) . . . . ?
C17 C18 C19 C20 -3.1(12) . . . . ?
C17 C22 C23 C24 80.9(10) . . . . ?
C3 C4 C5 C6 0.9(16) . . . . ?
C23 C22 C17 N3 1.9(12) . . . . ?
C23 C22 C17 C18 -176.7(8) . . . . ?
C19 C18 C17 N3 -177.0(7) . . . . ?
C19 C18 C17 C22 1.8(12) . . . . ?
C5 C4 C3 C2 -0.4(15) . . . . ?
C11 C10 C9 C14 0.9(15) . . . . ?
C11 C10 C9 N2 -178.6(8) . . . . ?
C20 C21 C22 C17 -0.8(13) . . . . ?
C20 C21 C22 C23 176.2(8) . . . . ?
C8 C7 C6 C1 104.9(13) . . . . ?
C8 C7 C6 C5 -74.5(15) . . . . ?
C6 C1 C2 C3 1.3(14) . . . . ?

_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 2.006
_oxdiff_exptl_absorpt_empirical_full_min 0.386
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.620(3)
2 0.380(3)

