# Supplementary Information (SI) for RSC Mechanochemistry.
# 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_exp_1182_auto
_database_code_depnum_ccdc_archive 'CCDC 2505397'
loop_
_audit_author_name
_audit_author_address
'Alejandro Corona Diaz'
;Universidad de Guanajuato
Mexico
;
_audit_update_record             
;
2025-11-26 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;
_audit_creation_date             2025-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
N-((2-chloroquinolin-3-yl)(1-cyclohexyl-1H-tetrazol-5-yl)methyl)prop-2-yn-1-amine
_chemical_formula_moiety         'C20 H23 Cl N6'
_chemical_formula_sum            'C20 H23 Cl N6'
_chemical_formula_weight         382.89
_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'
Cl Cl 0.1484 0.1585 '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'

_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                   11.0249(5)
_cell_length_b                   9.7931(5)
_cell_length_c                   19.2452(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.597(5)
_cell_angle_gamma                90
_cell_volume                     2010.80(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6756
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.3110
_cell_measurement_theta_min      3.8920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             808
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22233
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.538
_diffrn_reflns_theta_min         3.264
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0945
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#-------------------------------------
  1  ω    -34.00  50.00   1.00   14.30    -------------------------------------  -17.53  57.00-120.00   84
  2  ω    -42.00   9.00   1.00   14.30    -------------------------------------  -17.53 -77.00   0.00   51
  3  ω    -37.00  52.00   1.00   14.30    -------------------------------------  -17.53  37.00 150.00   89
  4  ω    -42.00   9.00   1.00   14.30    -------------------------------------  -17.53 -77.00 150.00   51
  5  ω    -85.00  -1.00   1.00   14.30    -------------------------------------  -17.53 -57.00  90.00   84
  6  ω    -42.00   9.00   1.00   14.30    -------------------------------------  -17.53 -77.00 -60.00   51
  7  ω    -42.00   9.00   1.00   14.30    -------------------------------------  -17.53 -77.00-150.00   51
  8  ω    -90.00 -39.00   1.00   14.30    -------------------------------------  -17.53-178.00 -90.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0104595000
_diffrn_orient_matrix_UB_12      0.0358679000
_diffrn_orient_matrix_UB_13      0.0299699000
_diffrn_orient_matrix_UB_21      0.0054479000
_diffrn_orient_matrix_UB_22      -0.0619888000
_diffrn_orient_matrix_UB_23      0.0196239000
_diffrn_orient_matrix_UB_31      0.0654342000
_diffrn_orient_matrix_UB_32      0.0108446000
_diffrn_orient_matrix_UB_33      0.0129271000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3238
_reflns_number_total             4930
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4930
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.036
_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)+(0.0910P)²+0.7868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.2026
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Cl14 Cl 0.10134(7) 0.64812(9) 0.08906(4) 0.0856(3) Uani 1 1 d . . . . .
N7 N 0.24760(19) 0.5687(2) 0.20779(11) 0.0594(5) Uani 1 1 d . . . . .
N12 N 0.2592(2) 0.2988(2) -0.00576(10) 0.0566(5) Uani 1 1 d . . . . .
N15 N 0.40098(19) 0.6152(2) 0.02604(11) 0.0582(5) Uani 1 1 d . . . . .
N16 N 0.4358(2) 0.6937(2) -0.02381(11) 0.0625(5) Uani 1 1 d . . . . .
N17 N 0.3698(2) 0.6649(2) -0.08720(11) 0.0593(5) Uani 1 1 d . . . . .
N18 N 0.28964(18) 0.5656(2) -0.08005(9) 0.0516(5) Uani 1 1 d . . . . .
C1 C 0.5073(3) 0.3252(3) 0.26877(15) 0.0720(8) Uani 1 1 d . . . . .
C2 C 0.5362(4) 0.3499(4) 0.34027(16) 0.0828(10) Uani 1 1 d . . . . .
C3 C 0.4696(4) 0.4449(4) 0.36871(16) 0.0856(10) Uani 1 1 d . . . . .
C4 C 0.3749(3) 0.5168(3) 0.32552(15) 0.0758(8) Uani 1 1 d . . . . .
C5 C 0.3423(2) 0.4941(2) 0.25086(12) 0.0525(5) Uani 1 1 d . . . . .
C6 C 0.4086(2) 0.3968(2) 0.22171(12) 0.0507(5) Uani 1 1 d . . . . .
C8 C 0.2205(2) 0.5450(2) 0.13948(13) 0.0535(5) Uani 1 1 d . . . . .
C9 C 0.2779(2) 0.4486(2) 0.10383(11) 0.0465(5) Uani 1 1 d . . . . .
C10 C 0.3724(2) 0.3751(3) 0.14704(12) 0.0524(5) Uani 1 1 d . . . . .
C11 C 0.2411(2) 0.4313(2) 0.02209(11) 0.0511(5) Uani 1 1 d . . . . .
C13 C 0.3102(2) 0.5367(2) -0.01010(11) 0.0484(5) Uani 1 1 d . . . . .
C19 C 0.2044(2) 0.5054(3) -0.14434(12) 0.0577(6) Uani 1 1 d . . . . .
C20 C 0.1860(3) 0.1895(3) 0.01567(17) 0.0713(7) Uani 1 1 d . . . . .
C21 C 0.1812(4) 0.0678(4) -0.0304(2) 0.0933(11) Uani 1 1 d . . . . .
C22 C 0.1923(5) -0.0541(5) -0.0132(4) 0.1207(15) Uani 1 1 d . . . . .
C23 C 0.2781(3) 0.4317(4) -0.18836(18) 0.0805(10) Uani 1 1 d . . . . .
C24 C 0.1938(4) 0.3740(4) -0.25724(18) 0.1049(12) Uani 1 1 d . . . . .
H24A H 0.245403 0.334962 -0.286197 0.126 Uiso 1 1 calc R U . . .
H24B H 0.142694 0.301436 -0.245273 0.126 Uiso 1 1 calc R U . . .
C25 C 0.1109(3) 0.4797(4) -0.29964(14) 0.0874(10) Uani 1 1 d . . . . .
H25A H 0.161442 0.546194 -0.317070 0.105 Uiso 1 1 calc R U . . .
H25B H 0.054536 0.437357 -0.340926 0.105 Uiso 1 1 calc R U . . .
C26 C 0.0370(3) 0.5497(5) -0.25606(18) 0.1087(14) Uani 1 1 d . . . . .
H26A H -0.019773 0.484636 -0.242939 0.130 Uiso 1 1 calc R U . . .
H26B H -0.013076 0.620845 -0.284657 0.130 Uiso 1 1 calc R U . . .
C27 C 0.1197(3) 0.6127(4) -0.18806(16) 0.0914(11) Uani 1 1 d . . . . .
H27A H 0.170247 0.684945 -0.200857 0.110 Uiso 1 1 calc R U . . .
H27B H 0.067532 0.652365 -0.159621 0.110 Uiso 1 1 calc R U . . .
H12 H 0.341(2) 0.273(3) 0.0021(13) 0.061(7) Uiso 1 1 d . . . . .
H11 H 0.149(2) 0.451(2) 0.0077(13) 0.057(7) Uiso 1 1 d . . . . .
H10 H 0.415(2) 0.317(3) 0.1291(14) 0.064(8) Uiso 1 1 d . . . . .
H1 H 0.554(4) 0.265(4) 0.255(2) 0.118(14) Uiso 1 1 d . . . . .
H2 H 0.597(3) 0.311(3) 0.3655(18) 0.083(10) Uiso 1 1 d . . . . .
H4 H 0.335(3) 0.579(3) 0.3431(17) 0.082(10) Uiso 1 1 d . . . . .
H23A H 0.327(4) 0.369(4) -0.166(2) 0.107(12) Uiso 1 1 d . . . . .
H23B H 0.331(3) 0.499(3) -0.1978(15) 0.063(9) Uiso 1 1 d . . . . .
H3 H 0.488(3) 0.464(3) 0.4167(18) 0.089(10) Uiso 1 1 d . . . . .
H19 H 0.153(3) 0.444(3) -0.1263(16) 0.086(9) Uiso 1 1 d . . . . .
H20A H 0.102(3) 0.220(3) 0.0136(14) 0.071(8) Uiso 1 1 d . . . . .
H20B H 0.220(3) 0.167(3) 0.0704(18) 0.087(9) Uiso 1 1 d . . . . .
H22A H 0.185(5) -0.130(6) -0.050(3) 0.166(19) Uiso 1 1 d . . . . .
H21 H 0.188(4) 0.072(5) -0.077(3) 0.140(17) Uiso 1 1 d . . . . .
H22B H 0.230(6) -0.065(7) 0.035(3) 0.19(3) 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
Cl14 C8 1.745(2) . ?
N7 C5 1.369(3) . ?
N7 C8 1.294(3) . ?
N12 C11 1.437(3) . ?
N12 C20 1.461(3) . ?
N12 H12 0.92(3) . ?
N15 N16 1.358(3) . ?
N15 C13 1.314(3) . ?
N16 N17 1.285(3) . ?
N17 N18 1.344(3) . ?
N18 C13 1.338(3) . ?
N18 C19 1.475(3) . ?
C1 C2 1.354(4) . ?
C1 C6 1.414(4) . ?
C1 H1 0.87(4) . ?
C2 C3 1.381(5) . ?
C2 H2 0.82(3) . ?
C3 C4 1.356(5) . ?
C3 H3 0.91(3) . ?
C4 C5 1.408(3) . ?
C4 H4 0.87(3) . ?
C5 C6 1.401(3) . ?
C6 C10 1.407(3) . ?
C8 C9 1.407(3) . ?
C9 C10 1.363(3) . ?
C9 C11 1.532(3) . ?
C10 H10 0.86(3) . ?
C11 C13 1.506(3) . ?
C11 H11 1.01(2) . ?
C19 C23 1.499(4) . ?
C19 C27 1.512(4) . ?
C19 H19 0.95(3) . ?
C20 C21 1.478(5) . ?
C20 H20A 0.97(3) . ?
C20 H20B 1.05(3) . ?
C21 C22 1.237(6) . ?
C21 H21 0.93(5) . ?
C22 H22A 1.02(6) . ?
C22 H22B 0.92(6) . ?
C23 C24 1.523(4) . ?
C23 H23A 0.86(4) . ?
C23 H23B 0.93(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.481(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.477(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.524(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?

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
C8 N7 C5 117.7(2) . . ?
C11 N12 C20 114.7(2) . . ?
C11 N12 H12 114.4(17) . . ?
C20 N12 H12 110.1(17) . . ?
C13 N15 N16 105.71(19) . . ?
N17 N16 N15 110.67(19) . . ?
N16 N17 N18 106.96(18) . . ?
N17 N18 C19 119.99(18) . . ?
C13 N18 N17 107.88(18) . . ?
C13 N18 C19 132.1(2) . . ?
C2 C1 C6 120.5(3) . . ?
C2 C1 H1 116(3) . . ?
C6 C1 H1 124(3) . . ?
C1 C2 C3 120.7(3) . . ?
C1 C2 H2 118(2) . . ?
C3 C2 H2 121(2) . . ?
C2 C3 H3 122(2) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 117(2) . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 121(2) . . ?
C5 C4 H4 119(2) . . ?
N7 C5 C4 119.6(2) . . ?
N7 C5 C6 121.0(2) . . ?
C6 C5 C4 119.4(2) . . ?
C5 C6 C1 118.4(2) . . ?
C5 C6 C10 118.0(2) . . ?
C10 C6 C1 123.6(2) . . ?
N7 C8 Cl14 114.19(18) . . ?
N7 C8 C9 126.8(2) . . ?
C9 C8 Cl14 119.02(18) . . ?
C8 C9 C11 122.7(2) . . ?
C10 C9 C8 115.1(2) . . ?
C10 C9 C11 122.1(2) . . ?
C6 C10 H10 117.7(18) . . ?
C9 C10 C6 121.3(2) . . ?
C9 C10 H10 120.9(18) . . ?
N12 C11 C9 117.22(19) . . ?
N12 C11 C13 109.48(19) . . ?
N12 C11 H11 107.5(14) . . ?
C9 C11 H11 104.4(14) . . ?
C13 C11 C9 108.41(18) . . ?
C13 C11 H11 109.6(14) . . ?
N15 C13 N18 108.8(2) . . ?
N15 C13 C11 125.48(19) . . ?
N18 C13 C11 125.74(19) . . ?
N18 C19 C23 110.2(2) . . ?
N18 C19 C27 111.3(2) . . ?
N18 C19 H19 105.1(18) . . ?
C23 C19 C27 111.5(2) . . ?
C23 C19 H19 110.8(18) . . ?
C27 C19 H19 107.8(18) . . ?
N12 C20 C21 111.1(3) . . ?
N12 C20 H20A 110.7(17) . . ?
N12 C20 H20B 110.8(17) . . ?
C21 C20 H20A 109.7(17) . . ?
C21 C20 H20B 112.3(17) . . ?
H20A C20 H20B 102(2) . . ?
C20 C21 H21 123(3) . . ?
C22 C21 C20 129.2(5) . . ?
C22 C21 H21 106(3) . . ?
C21 C22 H22A 122(3) . . ?
C21 C22 H22B 111(4) . . ?
H22A C22 H22B 124(5) . . ?
C19 C23 C24 111.8(3) . . ?
C19 C23 H23A 115(3) . . ?
C19 C23 H23B 103.3(18) . . ?
C24 C23 H23A 110(3) . . ?
C24 C23 H23B 111.7(18) . . ?
H23A C23 H23B 105(3) . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 C23 112.1(3) . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C24 111.3(3) . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C25 C26 C27 112.3(3) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C19 C27 C26 110.4(3) . . ?
C19 C27 H27A 109.6 . . ?
C19 C27 H27B 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?

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
Cl14 C8 C9 C10 178.20(17) . . . . ?
Cl14 C8 C9 C11 0.7(3) . . . . ?
N7 C5 C6 C1 178.6(2) . . . . ?
N7 C5 C6 C10 -1.9(3) . . . . ?
N7 C8 C9 C10 -0.7(4) . . . . ?
N7 C8 C9 C11 -178.2(2) . . . . ?
N12 C11 C13 N15 -119.1(2) . . . . ?
N12 C11 C13 N18 60.7(3) . . . . ?
N12 C20 C21 C22 137.3(5) . . . . ?
N15 N16 N17 N18 -0.1(3) . . . . ?
N16 N15 C13 N18 0.1(3) . . . . ?
N16 N15 C13 C11 179.9(2) . . . . ?
N16 N17 N18 C13 0.1(3) . . . . ?
N16 N17 N18 C19 -177.1(2) . . . . ?
N17 N18 C13 N15 -0.1(3) . . . . ?
N17 N18 C13 C11 -180.0(2) . . . . ?
N17 N18 C19 C23 64.8(3) . . . . ?
N17 N18 C19 C27 -59.4(3) . . . . ?
N18 C19 C23 C24 -177.1(3) . . . . ?
N18 C19 C27 C26 177.2(3) . . . . ?
C1 C2 C3 C4 -0.9(6) . . . . ?
C1 C6 C10 C9 -178.9(2) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
C2 C1 C6 C10 -179.1(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C4 C5 N7 -179.1(3) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C4 C5 C6 C10 179.0(2) . . . . ?
C5 N7 C8 Cl14 -178.47(17) . . . . ?
C5 N7 C8 C9 0.5(4) . . . . ?
C5 C6 C10 C9 1.7(3) . . . . ?
C6 C1 C2 C3 0.3(5) . . . . ?
C8 N7 C5 C4 179.9(2) . . . . ?
C8 N7 C5 C6 0.9(3) . . . . ?
C8 C9 C10 C6 -0.4(3) . . . . ?
C8 C9 C11 N12 -152.2(2) . . . . ?
C8 C9 C11 C13 83.3(3) . . . . ?
C9 C11 C13 N15 9.9(3) . . . . ?
C9 C11 C13 N18 -170.3(2) . . . . ?
C10 C9 C11 N12 30.4(3) . . . . ?
C10 C9 C11 C13 -94.1(3) . . . . ?
C11 N12 C20 C21 163.8(3) . . . . ?
C11 C9 C10 C6 177.1(2) . . . . ?
C13 N15 N16 N17 0.0(3) . . . . ?
C13 N18 C19 C23 -111.7(3) . . . . ?
C13 N18 C19 C27 124.1(3) . . . . ?
C19 N18 C13 N15 176.7(2) . . . . ?
C19 N18 C13 C11 -3.2(4) . . . . ?
C19 C23 C24 C25 53.5(5) . . . . ?
C20 N12 C11 C9 62.1(3) . . . . ?
C20 N12 C11 C13 -173.9(2) . . . . ?
C23 C19 C27 C26 53.8(4) . . . . ?
C23 C24 C25 C26 -54.6(5) . . . . ?
C24 C25 C26 C27 56.2(5) . . . . ?
C25 C26 C27 C19 -55.6(5) . . . . ?
C27 C19 C23 C24 -53.1(4) . . . . ?

_olex2_submission_original_sample_id exp_1182
_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 1.727
_oxdiff_exptl_absorpt_empirical_full_min 0.517
