# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_zw
_database_code_depnum_ccdc_archive 'CCDC 2142278'
loop_
_audit_author_name
_audit_author_address
'He Zhao'
;South China University of Technology
China
;
_audit_update_record             
;
2022-01-15 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
_audit_creation_date             2021-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H16 Cl N3'
_chemical_formula_sum            'C17 H16 Cl N3'
_chemical_formula_weight         297.78
_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 0.0181 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      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                   6.7166(12)
_cell_length_b                   9.3699(17)
_cell_length_c                   12.656(2)
_cell_angle_alpha                68.667(17)
_cell_angle_beta                 79.026(15)
_cell_angle_gamma                72.896(16)
_cell_volume                     706.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      70.9910
_cell_measurement_theta_min      3.7240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4355
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.881
_diffrn_reflns_theta_min         3.766
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00  80.00   1.00    1.00    --   40.73-128.00 153.00   39
  2  ω     41.00 122.00   1.00    1.50    --  107.58-125.00  60.00   81
  3  ω     67.00 107.00   1.00    1.50    --  107.58 -95.00 150.00   40
  4  ω     46.00 136.00   1.00    1.50    --  107.58 -61.00  30.00   90
  5  ω     84.00 174.00   1.00    1.50    --  107.58  30.00 -90.00   90
  6  ω    105.00 150.00   1.00    1.50    --  107.58 125.00 -60.00   45
  7  ω     97.00 132.00   1.00    1.50    --  107.58 143.00  37.00   35
  8  ω    145.00 175.00   1.00    1.50    --  107.58  61.00  90.00   30
  9  ω     94.00 126.00   1.00    1.50    --  107.58 125.00 -90.00   32
 10  ω     95.00 138.00   1.00    1.50    --  107.58 125.00-180.00   43
 11  ω     82.00 169.00   1.00    1.50    --  107.58  45.00   0.00   87
 12  ω     81.00 106.00   1.00    1.50    --  107.58  61.00  90.00   25
 13  ω     33.00 133.00   1.00    1.50    --  107.58 -77.00-150.00  100
 14  ω     47.00  94.00   1.00    1.00    --   40.73-125.00 -30.00   47
 15  ω     24.00  61.00   1.00    1.00    --   40.73-125.00-120.00   37
 16  ω   -109.00 -80.00   1.00    1.00    --  -40.73-143.00 -16.00   29
 17  ω   -115.00 -37.00   1.00    1.00    --  -40.73 -38.00 -90.00   78
 18  ω   -117.00   0.00   1.00    1.00    --  -40.73 -19.00 -30.00  117
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0161092000
_diffrn_orient_matrix_UB_12      0.0509991000
_diffrn_orient_matrix_UB_13      -0.1289569000
_diffrn_orient_matrix_UB_21      0.1540507000
_diffrn_orient_matrix_UB_22      0.1038549000
_diffrn_orient_matrix_UB_23      -0.0230672000
_diffrn_orient_matrix_UB_31      0.1846850000
_diffrn_orient_matrix_UB_32      -0.1406204000
_diffrn_orient_matrix_UB_33      -0.0080496000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1977
_reflns_number_total             2737
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2737
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.058
_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)+(0.0884P)²+0.1724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1991
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C13-H13A = C13-H13B
 0.86 with sigma of 0.02
 C1-H1
 0.86 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C10(H10), C11(H11)
;
_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 0.80651(13) -0.35426(11) 0.90929(8) 0.0514(3) Uani 1 1 d . . . . .
N4 N 0.2035(4) 0.5863(4) 0.2815(3) 0.0478(7) Uani 1 1 d . . . . .
N2 N 0.4927(4) 0.1265(3) 0.5854(2) 0.0381(6) Uani 1 1 d . . . . .
N3 N 0.1227(4) 0.0207(3) 0.6191(3) 0.0415(7) Uani 1 1 d . . . . .
C1 C 0.3452(5) 0.3574(4) 0.4381(3) 0.0397(7) Uani 1 1 d D . . . .
C2 C 0.1864(5) 0.4504(4) 0.3677(3) 0.0400(7) Uani 1 1 d . . . . .
C3 C 0.0006(5) 0.3913(4) 0.3888(3) 0.0429(8) Uani 1 1 d . . . . .
H3 H -0.110246 0.451631 0.344841 0.051 Uiso 1 1 calc R U . . .
C4 C -0.0190(5) 0.2534(4) 0.4690(3) 0.0434(8) Uani 1 1 d . . . . .
H4 H -0.141423 0.221029 0.478571 0.052 Uiso 1 1 calc R U . . .
C5 C 0.1448(5) 0.1565(4) 0.5395(3) 0.0371(7) Uani 1 1 d . . . . .
C6 C 0.3307(5) 0.2128(4) 0.5213(3) 0.0350(7) Uani 1 1 d . . . . .
C7 C 0.4706(5) -0.0110(4) 0.6648(3) 0.0358(7) Uani 1 1 d . . . . .
C8 C 0.6360(5) -0.1053(4) 0.7356(3) 0.0391(7) Uani 1 1 d . . . . .
H8 H 0.759373 -0.073707 0.725089 0.047 Uiso 1 1 calc R U . . .
C9 C 0.6106(5) -0.2411(4) 0.8183(3) 0.0383(7) Uani 1 1 d . . . . .
C10 C 0.4301(5) -0.2970(4) 0.8359(3) 0.0435(8) Uani 1 1 d . . . . .
H10 H 0.418738 -0.391592 0.892895 0.052 Uiso 1 1 calc R U . . .
C11 C 0.2720(5) -0.2099(4) 0.7679(3) 0.0452(8) Uani 1 1 d . . . . .
H11 H 0.153380 -0.247110 0.777995 0.054 Uiso 1 1 calc R U . . .
C12 C 0.2845(5) -0.0643(4) 0.6824(3) 0.0373(7) Uani 1 1 d . . . . .
C13 C 0.3562(6) 0.6705(5) 0.2815(4) 0.0619(11) Uani 1 1 d D . . . .
H13A H 0.471992 0.595095 0.322860 0.074 Uiso 1 1 calc DR U . . .
H13B H 0.290737 0.745772 0.321547 0.074 Uiso 1 1 calc DR U . . .
C14 C 0.4391(6) 0.7560(5) 0.1649(4) 0.0585(10) Uani 1 1 d . . . . .
H14A H 0.520855 0.680019 0.128040 0.070 Uiso 1 1 calc R U . . .
H14B H 0.530715 0.815526 0.170431 0.070 Uiso 1 1 calc R U . . .
C15 C 0.2649(8) 0.8670(5) 0.0939(4) 0.0677(12) Uani 1 1 d . . . . .
H15A H 0.321428 0.913086 0.016276 0.081 Uiso 1 1 calc R U . . .
H15B H 0.194203 0.951908 0.124489 0.081 Uiso 1 1 calc R U . . .
C16 C 0.1112(8) 0.7760(5) 0.0949(4) 0.0667(12) Uani 1 1 d . . . . .
H16A H -0.006023 0.848963 0.053665 0.080 Uiso 1 1 calc R U . . .
H16B H 0.179180 0.700290 0.055507 0.080 Uiso 1 1 calc R U . . .
C17 C 0.0309(6) 0.6900(4) 0.2128(3) 0.0499(9) Uani 1 1 d . . . . .
H17A H -0.053332 0.765988 0.249170 0.060 Uiso 1 1 calc R U . . .
H17B H -0.057702 0.627372 0.208634 0.060 Uiso 1 1 calc R U . . .
H1 H 0.458(5) 0.390(5) 0.430(4) 0.074(14) Uiso 1 1 d 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
Cl1 C9 1.746(3) . ?
N4 C2 1.361(4) . ?
N4 C13 1.466(5) . ?
N4 C17 1.466(4) . ?
N2 C6 1.355(4) . ?
N2 C7 1.344(4) . ?
N3 C5 1.333(4) . ?
N3 C12 1.348(4) . ?
C1 C2 1.393(5) . ?
C1 C6 1.398(5) . ?
C1 H1 0.873(19) . ?
C2 C3 1.452(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.346(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.424(5) . ?
C5 C6 1.443(4) . ?
C7 C8 1.430(4) . ?
C7 C12 1.428(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.355(5) . ?
C9 C10 1.407(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.365(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.413(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.490(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.505(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.515(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.497(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 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
C2 N4 C13 120.3(3) . . ?
C2 N4 C17 122.9(3) . . ?
C13 N4 C17 112.4(3) . . ?
C7 N2 C6 117.1(3) . . ?
C5 N3 C12 116.8(3) . . ?
C2 C1 C6 122.3(3) . . ?
C2 C1 H1 119(3) . . ?
C6 C1 H1 118(3) . . ?
N4 C2 C1 123.0(3) . . ?
N4 C2 C3 121.0(3) . . ?
C1 C2 C3 116.0(3) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 C2 123.2(3) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
N3 C5 C4 120.3(3) . . ?
N3 C5 C6 122.5(3) . . ?
C4 C5 C6 117.1(3) . . ?
N2 C6 C1 119.3(3) . . ?
N2 C6 C5 120.2(3) . . ?
C1 C6 C5 120.4(3) . . ?
N2 C7 C8 119.1(3) . . ?
N2 C7 C12 122.0(3) . . ?
C12 C7 C8 118.9(3) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 Cl1 119.9(2) . . ?
C8 C9 C10 122.9(3) . . ?
C10 C9 Cl1 117.2(3) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.4(3) . . ?
C12 C11 H11 119.3 . . ?
N3 C12 C7 121.4(3) . . ?
N3 C12 C11 119.8(3) . . ?
C11 C12 C7 118.8(3) . . ?
N4 C13 H13A 108.9 . . ?
N4 C13 H13B 108.9 . . ?
N4 C13 C14 113.3(3) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C13 C14 C15 111.4(3) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
C14 C15 C16 109.1(4) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 C15 112.9(3) . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
N4 C17 C16 111.1(3) . . ?
N4 C17 H17A 109.4 . . ?
N4 C17 H17B 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?

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 C9 C10 C11 178.7(3) . . . . ?
N4 C2 C3 C4 176.4(3) . . . . ?
N4 C13 C14 C15 54.7(5) . . . . ?
N2 C7 C8 C9 177.7(3) . . . . ?
N2 C7 C12 N3 0.7(5) . . . . ?
N2 C7 C12 C11 -179.7(3) . . . . ?
N3 C5 C6 N2 0.6(5) . . . . ?
N3 C5 C6 C1 -178.9(3) . . . . ?
C1 C2 C3 C4 -1.6(5) . . . . ?
C2 N4 C13 C14 148.9(4) . . . . ?
C2 N4 C17 C16 -150.7(4) . . . . ?
C2 C1 C6 N2 178.7(3) . . . . ?
C2 C1 C6 C5 -1.9(5) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 N3 179.6(3) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C5 C6 N2 180.0(3) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C5 N3 C12 C7 -0.1(5) . . . . ?
C5 N3 C12 C11 -179.7(3) . . . . ?
C6 N2 C7 C8 -179.1(3) . . . . ?
C6 N2 C7 C12 -0.7(5) . . . . ?
C6 C1 C2 N4 -175.6(3) . . . . ?
C6 C1 C2 C3 2.3(5) . . . . ?
C7 N2 C6 C1 179.5(3) . . . . ?
C7 N2 C6 C5 0.0(4) . . . . ?
C7 C8 C9 Cl1 -177.6(2) . . . . ?
C7 C8 C9 C10 1.9(5) . . . . ?
C8 C7 C12 N3 179.2(3) . . . . ?
C8 C7 C12 C11 -1.2(5) . . . . ?
C8 C9 C10 C11 -0.9(5) . . . . ?
C9 C10 C11 C12 -1.3(5) . . . . ?
C10 C11 C12 N3 -178.1(3) . . . . ?
C10 C11 C12 C7 2.3(5) . . . . ?
C12 N3 C5 C4 -179.9(3) . . . . ?
C12 N3 C5 C6 -0.6(5) . . . . ?
C12 C7 C8 C9 -0.8(5) . . . . ?
C13 N4 C2 C1 -20.9(6) . . . . ?
C13 N4 C2 C3 161.2(4) . . . . ?
C13 N4 C17 C16 53.0(5) . . . . ?
C13 C14 C15 C16 -53.7(5) . . . . ?
C14 C15 C16 C17 54.7(5) . . . . ?
C15 C16 C17 N4 -54.6(5) . . . . ?
C17 N4 C2 C1 -175.5(3) . . . . ?
C17 N4 C2 C3 6.7(5) . . . . ?
C17 N4 C13 C14 -54.1(5) . . . . ?

_olex2_date_sample_data_collection 2021-12-09
_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 1.993
_oxdiff_exptl_absorpt_empirical_full_min 0.516
