# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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. 
# 
#######################################################################

data_exp_13844
_database_code_depnum_ccdc_archive 'CCDC 2378860'
loop_
_audit_author_name
_audit_author_address
YZ
;Huaqiao University
China
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;
_audit_creation_date             2023-12-14
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22 Cl N3 O'
_chemical_formula_sum            'C26 H22 Cl N3 O'
_chemical_formula_weight         427.91
_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'
O O 0.0106 0.0060 '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                   9.4744(9)
_cell_length_b                   16.0747(14)
_cell_length_c                   14.7594(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.735(9)
_cell_angle_gamma                90
_cell_volume                     2215.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2742
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.3990
_cell_measurement_theta_min      2.8910
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.99a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11487
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.311
_diffrn_reflns_theta_min         2.384
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0606
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  74.00   1.00    4.00    --   16.96  19.00 150.00   75
  2  ω     27.00  77.00   1.00    4.00    --   16.96  37.00  60.00   50
  3  ω    -46.00  16.00   1.00    4.00    --  -17.43  77.00 -60.00   62
  4  ω    -20.00  10.00   1.00    4.00    --  -17.43 -77.00-180.00   30
  5  ω    -26.00   9.00   1.00    4.00    --  -17.43 -77.00  90.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0316993000
_diffrn_orient_matrix_UB_12      0.0394563000
_diffrn_orient_matrix_UB_13      0.0040630000
_diffrn_orient_matrix_UB_21      0.0558456000
_diffrn_orient_matrix_UB_22      0.0191352000
_diffrn_orient_matrix_UB_23      -0.0190207000
_diffrn_orient_matrix_UB_31      -0.0406975000
_diffrn_orient_matrix_UB_32      -0.0045706000
_diffrn_orient_matrix_UB_33      -0.0447138000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3530
_reflns_number_total             5140
_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 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.035
_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     283
_refine_ls_number_reflns         5140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+0.5179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1247
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 O1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C21(H21), C22(H22), C24(H24)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.62617(7) 0.60806(4) 0.64895(4) 0.0696(2) Uani 1 1 d . . . . .
O1 O 0.67148(15) 0.19880(8) 0.36701(9) 0.0554(4) Uani 1 1 d . . . . .
H1 H 0.716869 0.237623 0.393654 0.083 Uiso 1 1 d R U . . .
N1 N 0.78321(16) 0.34847(10) 0.40506(10) 0.0429(4) Uani 1 1 d . . . . .
N2 N 0.37765(18) 0.24686(11) 0.19511(11) 0.0510(4) Uani 1 1 d . . . . .
N3 N 0.44389(17) 0.20978(10) 0.27537(10) 0.0452(4) Uani 1 1 d . . . . .
C1 C 0.8537(2) 0.35345(12) 0.25456(13) 0.0450(5) Uani 1 1 d . . . . .
C2 C 0.9859(2) 0.37238(15) 0.22880(17) 0.0627(6) Uani 1 1 d . . . . .
H2 H 1.049821 0.407275 0.265606 0.075 Uiso 1 1 calc R U . . .
C3 C 1.0220(3) 0.33975(17) 0.14944(19) 0.0736(7) Uani 1 1 d . . . . .
H3 H 1.111281 0.351211 0.134081 0.088 Uiso 1 1 calc R U . . .
C4 C 0.9267(3) 0.29036(16) 0.09297(18) 0.0681(7) Uani 1 1 d . . . . .
H4 H 0.950055 0.269778 0.038490 0.082 Uiso 1 1 calc R U . . .
C5 C 0.7963(2) 0.27146(13) 0.11744(15) 0.0565(6) Uani 1 1 d . . . . .
H5 H 0.732148 0.238385 0.078493 0.068 Uiso 1 1 calc R U . . .
C6 C 0.7579(2) 0.30050(12) 0.19890(13) 0.0432(4) Uani 1 1 d . . . . .
C7 C 0.6163(2) 0.27484(11) 0.21969(12) 0.0421(4) Uani 1 1 d . . . . .
C8 C 0.4819(2) 0.28519(12) 0.16257(12) 0.0460(5) Uani 1 1 d . . . . .
C9 C 0.4481(3) 0.33293(16) 0.07465(14) 0.0678(7) Uani 1 1 d . . . . .
H9A H 0.498969 0.384811 0.080792 0.102 Uiso 1 1 calc R U . . .
H9B H 0.346978 0.343506 0.060987 0.102 Uiso 1 1 calc R U . . .
H9C H 0.476514 0.301117 0.025714 0.102 Uiso 1 1 calc R U . . .
C10 C 0.5868(2) 0.22681(11) 0.29122(13) 0.0431(4) Uani 1 1 d . . . . .
C11 C 0.3587(2) 0.16155(13) 0.32612(13) 0.0509(5) Uani 1 1 d . . . . .
C12 C 0.4147(3) 0.09301(14) 0.37556(16) 0.0664(6) Uani 1 1 d . . . . .
H12 H 0.510323 0.078431 0.378353 0.080 Uiso 1 1 calc R U . . .
C13 C 0.3253(4) 0.04602(17) 0.4212(2) 0.0871(9) Uani 1 1 d . . . . .
H13 H 0.361717 -0.000481 0.454794 0.104 Uiso 1 1 calc R U . . .
C14 C 0.1846(4) 0.06732(19) 0.4175(2) 0.0902(10) Uani 1 1 d . . . . .
H14 H 0.126252 0.035544 0.448712 0.108 Uiso 1 1 calc R U . . .
C15 C 0.1294(3) 0.13528(19) 0.36777(18) 0.0782(8) Uani 1 1 d . . . . .
H15 H 0.033424 0.149280 0.364694 0.094 Uiso 1 1 calc R U . . .
C16 C 0.2162(3) 0.18293(15) 0.32232(15) 0.0610(6) Uani 1 1 d . . . . .
H16 H 0.179099 0.229444 0.289085 0.073 Uiso 1 1 calc R U . . .
C17 C 0.6832(2) 0.51922(14) 0.27044(14) 0.0585(6) Uani 1 1 d . . . . .
H17A H 0.718939 0.514361 0.213560 0.088 Uiso 1 1 calc R U . . .
H17B H 0.663929 0.576611 0.281574 0.088 Uiso 1 1 calc R U . . .
H17C H 0.596535 0.487549 0.266844 0.088 Uiso 1 1 calc R U . . .
C18 C 0.79568(19) 0.48581(12) 0.34946(13) 0.0421(4) Uani 1 1 d . . . . .
C19 C 0.81500(19) 0.39215(12) 0.33774(13) 0.0412(4) Uani 1 1 d . . . . .
C20 C 0.74045(18) 0.40397(11) 0.47031(12) 0.0382(4) Uani 1 1 d . . . . .
C21 C 0.7006(2) 0.38379(12) 0.55337(13) 0.0451(5) Uani 1 1 d . . . . .
H21 H 0.697785 0.328666 0.572113 0.054 Uiso 1 1 calc R U . . .
C22 C 0.6653(2) 0.44760(13) 0.60771(13) 0.0469(5) Uani 1 1 d . . . . .
H22 H 0.638958 0.435901 0.664271 0.056 Uiso 1 1 calc R U . . .
C23 C 0.6689(2) 0.52863(13) 0.57819(13) 0.0460(5) Uani 1 1 d . . . . .
C24 C 0.7075(2) 0.54937(12) 0.49490(14) 0.0466(5) Uani 1 1 d . . . . .
H24 H 0.708387 0.604508 0.475921 0.056 Uiso 1 1 calc R U . . .
C25 C 0.74461(19) 0.48569(11) 0.44065(12) 0.0390(4) Uani 1 1 d . . . . .
C26 C 0.9359(2) 0.53609(14) 0.35548(16) 0.0583(6) Uani 1 1 d . . . . .
H26A H 1.007909 0.512287 0.401782 0.088 Uiso 1 1 calc R U . . .
H26B H 0.918973 0.592743 0.371221 0.088 Uiso 1 1 calc R U . . .
H26C H 0.967865 0.534487 0.297160 0.088 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
Cl1 C23 1.740(2) . ?
O1 H1 0.8196 . ?
O1 C10 1.340(2) . ?
N1 C19 1.293(2) . ?
N1 C20 1.421(2) . ?
N2 N3 1.379(2) . ?
N2 C8 1.322(2) . ?
N3 C10 1.362(2) . ?
N3 C11 1.420(2) . ?
C1 C2 1.402(3) . ?
C1 C6 1.404(3) . ?
C1 C19 1.477(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(3) . ?
C6 C7 1.485(3) . ?
C7 C8 1.413(3) . ?
C7 C10 1.374(3) . ?
C8 C9 1.495(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C12 1.377(3) . ?
C11 C16 1.385(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.369(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(3) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C18 1.538(3) . ?
C18 C19 1.530(3) . ?
C18 C25 1.505(3) . ?
C18 C26 1.544(3) . ?
C20 C21 1.381(3) . ?
C20 C25 1.387(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(3) . ?
C23 C24 1.381(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
C10 O1 H1 109.7 . . ?
C19 N1 C20 108.06(16) . . ?
C8 N2 N3 104.72(16) . . ?
N2 N3 C11 118.19(16) . . ?
C10 N3 N2 110.82(15) . . ?
C10 N3 C11 130.98(17) . . ?
C2 C1 C6 119.44(19) . . ?
C2 C1 C19 119.53(19) . . ?
C6 C1 C19 120.98(17) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(2) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.9(2) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C7 124.40(17) . . ?
C5 C6 C1 118.06(19) . . ?
C5 C6 C7 117.52(18) . . ?
C8 C7 C6 126.77(17) . . ?
C10 C7 C6 128.57(18) . . ?
C10 C7 C8 104.15(17) . . ?
N2 C8 C7 112.44(17) . . ?
N2 C8 C9 119.39(19) . . ?
C7 C8 C9 128.16(19) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 N3 120.91(17) . . ?
O1 C10 C7 131.23(19) . . ?
N3 C10 C7 107.85(17) . . ?
C12 C11 N3 120.9(2) . . ?
C12 C11 C16 120.3(2) . . ?
C16 C11 N3 118.7(2) . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.7(3) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C17 C18 C26 109.86(17) . . ?
C19 C18 C17 109.80(16) . . ?
C19 C18 C26 113.78(16) . . ?
C25 C18 C17 113.10(16) . . ?
C25 C18 C19 99.36(14) . . ?
C25 C18 C26 110.65(16) . . ?
N1 C19 C1 122.21(18) . . ?
N1 C19 C18 113.55(17) . . ?
C1 C19 C18 124.04(17) . . ?
C21 C20 N1 127.31(17) . . ?
C21 C20 C25 121.95(18) . . ?
C25 C20 N1 110.73(16) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 C20 118.14(18) . . ?
C22 C21 H21 120.9 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.93(18) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 Cl1 118.94(16) . . ?
C22 C23 C24 122.34(19) . . ?
C24 C23 Cl1 118.71(16) . . ?
C23 C24 H24 121.0 . . ?
C23 C24 C25 117.95(18) . . ?
C25 C24 H24 121.0 . . ?
C20 C25 C18 108.29(16) . . ?
C24 C25 C18 132.01(17) . . ?
C24 C25 C20 119.68(17) . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
C18 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
Cl1 C23 C24 C25 178.38(14) . . . . ?
N1 C20 C21 C22 178.78(17) . . . . ?
N1 C20 C25 C18 -0.81(19) . . . . ?
N1 C20 C25 C24 -179.63(15) . . . . ?
N2 N3 C10 O1 178.13(16) . . . . ?
N2 N3 C10 C7 -0.9(2) . . . . ?
N2 N3 C11 C12 147.38(19) . . . . ?
N2 N3 C11 C16 -30.3(2) . . . . ?
N3 N2 C8 C7 -0.3(2) . . . . ?
N3 N2 C8 C9 -179.86(18) . . . . ?
N3 C11 C12 C13 -177.6(2) . . . . ?
N3 C11 C16 C15 177.34(18) . . . . ?
C1 C2 C3 C4 2.1(4) . . . . ?
C1 C6 C7 C8 123.8(2) . . . . ?
C1 C6 C7 C10 -65.7(3) . . . . ?
C2 C1 C6 C5 -2.7(3) . . . . ?
C2 C1 C6 C7 178.93(19) . . . . ?
C2 C1 C19 N1 -122.7(2) . . . . ?
C2 C1 C19 C18 62.8(3) . . . . ?
C2 C3 C4 C5 -2.0(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C5 C6 C1 2.9(3) . . . . ?
C4 C5 C6 C7 -178.61(19) . . . . ?
C5 C6 C7 C8 -54.6(3) . . . . ?
C5 C6 C7 C10 115.9(2) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C6 C1 C19 N1 59.7(3) . . . . ?
C6 C1 C19 C18 -114.7(2) . . . . ?
C6 C7 C8 N2 172.13(17) . . . . ?
C6 C7 C8 C9 -8.4(3) . . . . ?
C6 C7 C10 O1 9.6(3) . . . . ?
C6 C7 C10 N3 -171.48(17) . . . . ?
C8 N2 N3 C10 0.8(2) . . . . ?
C8 N2 N3 C11 -178.66(16) . . . . ?
C8 C7 C10 O1 -178.24(19) . . . . ?
C8 C7 C10 N3 0.7(2) . . . . ?
C10 N3 C11 C12 -31.9(3) . . . . ?
C10 N3 C11 C16 150.4(2) . . . . ?
C10 C7 C8 N2 -0.2(2) . . . . ?
C10 C7 C8 C9 179.3(2) . . . . ?
C11 N3 C10 O1 -2.5(3) . . . . ?
C11 N3 C10 C7 178.39(18) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C11 C16 C15 -0.3(3) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C15 C16 C11 0.7(3) . . . . ?
C16 C11 C12 C13 0.0(3) . . . . ?
C17 C18 C19 N1 -118.81(18) . . . . ?
C17 C18 C19 C1 56.1(2) . . . . ?
C17 C18 C25 C20 116.81(18) . . . . ?
C17 C18 C25 C24 -64.6(3) . . . . ?
C19 N1 C20 C21 -178.46(17) . . . . ?
C19 N1 C20 C25 0.8(2) . . . . ?
C19 C1 C2 C3 -177.3(2) . . . . ?
C19 C1 C6 C5 174.86(18) . . . . ?
C19 C1 C6 C7 -3.5(3) . . . . ?
C19 C18 C25 C20 0.48(18) . . . . ?
C19 C18 C25 C24 179.10(18) . . . . ?
C20 N1 C19 C1 -175.45(16) . . . . ?
C20 N1 C19 C18 -0.5(2) . . . . ?
C20 C21 C22 C23 0.6(3) . . . . ?
C21 C20 C25 C18 178.51(16) . . . . ?
C21 C20 C25 C24 -0.3(3) . . . . ?
C21 C22 C23 Cl1 -179.11(14) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C23 C24 C25 C18 -177.68(18) . . . . ?
C23 C24 C25 C20 0.8(3) . . . . ?
C25 C18 C19 N1 0.01(19) . . . . ?
C25 C18 C19 C1 174.87(16) . . . . ?
C25 C20 C21 C22 -0.4(3) . . . . ?
C26 C18 C19 N1 117.60(18) . . . . ?
C26 C18 C19 C1 -67.5(2) . . . . ?
C26 C18 C25 C20 -119.44(17) . . . . ?
C26 C18 C25 C24 59.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.121
_oxdiff_exptl_absorpt_empirical_full_min 0.889
