# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2172709'
loop_
_audit_author_name
_audit_author_address
'wei wang'
;Wuhan Institute of Technology
China
;
_audit_update_record             
;
2022-05-14 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H22 F3 N3 O2'
_chemical_formula_weight         417.42

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   8.6009(12)
_cell_length_b                   21.017(3)
_cell_length_c                   11.5416(15)
_cell_angle_alpha                90
_cell_angle_beta                 94.661(3)
_cell_angle_gamma                90
_cell_volume                     2079.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6535
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      22.57

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.105
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20545
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.566
_diffrn_reflns_theta_max         25.263
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             3589
_reflns_number_gt                2521
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_max     0.906
_reflns_Friedel_fraction_full    0.909

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+1.2413P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 981 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.6(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3589
_refine_ls_number_parameters     275
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1244
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.2952(6) 0.3847(2) 0.7786(4) 0.0529(13) Uani 1 1 d . . . . .
C2 C 0.2713(9) 0.4153(3) 0.6594(6) 0.085(2) Uani 1 1 d . . . . .
H2A H 0.3704 0.4204 0.6278 0.128 Uiso 1 1 calc R U . . .
H2B H 0.2229 0.4561 0.6660 0.128 Uiso 1 1 calc R U . . .
H2C H 0.2055 0.3886 0.6088 0.128 Uiso 1 1 calc R U . . .
C3 C 0.1413(9) 0.3815(3) 0.8347(7) 0.089(2) Uani 1 1 d . . . . .
H3A H 0.0615 0.3652 0.7796 0.134 Uiso 1 1 calc R U . . .
H3B H 0.1128 0.4234 0.8588 0.134 Uiso 1 1 calc R U . . .
H3C H 0.1524 0.3539 0.9012 0.134 Uiso 1 1 calc R U . . .
C4 C 0.4142(8) 0.4224(3) 0.8555(7) 0.095(2) Uani 1 1 d . . . . .
H4A H 0.4289 0.4026 0.9305 0.142 Uiso 1 1 calc R U . . .
H4B H 0.3772 0.4651 0.8641 0.142 Uiso 1 1 calc R U . . .
H4C H 0.5117 0.4233 0.8204 0.142 Uiso 1 1 calc R U . . .
C5 C 0.2899(6) 0.2697(2) 0.7169(4) 0.0481(13) Uani 1 1 d . . . . .
C6 C 0.3826(5) 0.2088(2) 0.7309(4) 0.0460(13) Uani 1 1 d . . . . .
C7 C 0.4632(7) 0.1948(3) 0.8375(5) 0.0575(15) Uani 1 1 d . . . . .
H7 H 0.4599 0.2234 0.8988 0.069 Uiso 1 1 calc R U . . .
C8 C 0.5480(8) 0.1392(3) 0.8538(5) 0.0701(17) Uani 1 1 d . . . . .
H8 H 0.6010 0.1304 0.9255 0.084 Uiso 1 1 calc R U . . .
C9 C 0.5533(7) 0.0971(3) 0.7634(6) 0.0707(17) Uani 1 1 d . . . . .
H9 H 0.6111 0.0598 0.7737 0.085 Uiso 1 1 calc R U . . .
C10 C 0.4739(7) 0.1095(2) 0.6581(5) 0.0587(15) Uani 1 1 d . . . . .
H10 H 0.4784 0.0804 0.5978 0.070 Uiso 1 1 calc R U . . .
C11 C 0.3862(6) 0.1651(2) 0.6395(4) 0.0468(13) Uani 1 1 d . . . . .
C12 C 0.3035(6) 0.1751(2) 0.5207(4) 0.0533(14) Uani 1 1 d . . . . .
H12A H 0.3105 0.1361 0.4764 0.064 Uiso 1 1 calc R U . . .
H12B H 0.1940 0.1829 0.5297 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3649(5) 0.2285(2) 0.4525(4) 0.0421(12) Uani 1 1 d . . . . .
C14 C 0.3108(5) 0.2316(2) 0.3287(4) 0.0413(12) Uani 1 1 d . . . . .
C15 C 0.4664(5) 0.3260(2) 0.3183(4) 0.0382(11) Uani 1 1 d . . . . .
C16 C 0.5130(5) 0.3194(2) 0.4365(4) 0.0388(11) Uani 1 1 d . . . . .
C17 C 0.6108(5) 0.3645(2) 0.4931(4) 0.0435(12) Uani 1 1 d . . . . .
H17 H 0.6414 0.3599 0.5718 0.052 Uiso 1 1 calc R U . . .
C18 C 0.6622(6) 0.4159(2) 0.4329(4) 0.0430(12) Uani 1 1 d . . . . .
C19 C 0.6176(6) 0.4215(2) 0.3146(5) 0.0512(13) Uani 1 1 d . . . . .
H19 H 0.6540 0.4556 0.2732 0.061 Uiso 1 1 calc R U . . .
C20 C 0.5210(6) 0.3775(2) 0.2581(4) 0.0516(14) Uani 1 1 d . . . . .
H20 H 0.4918 0.3822 0.1791 0.062 Uiso 1 1 calc R U . . .
C21 C 0.7577(7) 0.4649(3) 0.4960(5) 0.0568(14) Uani 1 1 d . . . . .
C22 C 0.3160(7) 0.2842(3) 0.1412(4) 0.0598(15) Uani 1 1 d . . . . .
H22A H 0.2442 0.2503 0.1205 0.090 Uiso 1 1 calc R U . . .
H22B H 0.4056 0.2804 0.0972 0.090 Uiso 1 1 calc R U . . .
H22C H 0.2660 0.3244 0.1246 0.090 Uiso 1 1 calc R U . . .
F1 F 0.6720(5) 0.5062(2) 0.5496(4) 0.1014(13) Uani 1 1 d . . . . .
F2 F 0.8603(6) 0.4431(2) 0.5735(5) 0.130(2) Uani 1 1 d . . . . .
F3 F 0.8351(6) 0.5014(2) 0.4271(4) 0.1240(18) Uani 1 1 d . . . . .
N1 N 0.3618(5) 0.32019(19) 0.7696(4) 0.0516(11) Uani 1 1 d . . . . .
H1 H 0.4549 0.3143 0.8009 0.062 Uiso 1 1 calc R U . . .
N2 N 0.4613(5) 0.26910(18) 0.5032(3) 0.0444(10) Uani 1 1 d . . . . .
N3 N 0.3655(4) 0.28038(19) 0.2660(3) 0.0416(10) Uani 1 1 d . . . . .
O1 O 0.1593(4) 0.27108(18) 0.6665(4) 0.0670(11) Uani 1 1 d . . . . .
O2 O 0.2186(4) 0.19126(17) 0.2841(3) 0.0561(10) Uani 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
C1 N1 1.479(6) . ?
C1 C2 1.517(8) . ?
C1 C4 1.522(8) . ?
C1 C3 1.522(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 O1 1.223(6) . ?
C5 N1 1.347(6) . ?
C5 C6 1.510(8) . ?
C6 C7 1.394(7) . ?
C6 C11 1.401(7) . ?
C7 C8 1.382(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.372(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.370(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.397(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.507(7) . ?
C12 C13 1.492(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.296(6) . ?
C13 C14 1.467(7) . ?
C14 O2 1.244(5) . ?
C14 N3 1.361(6) . ?
C15 C20 1.389(7) . ?
C15 N3 1.397(6) . ?
C15 C16 1.398(6) . ?
C16 C17 1.395(6) . ?
C16 N2 1.401(6) . ?
C17 C18 1.376(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(7) . ?
C18 C21 1.472(7) . ?
C19 C20 1.372(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 F2 1.289(7) . ?
C21 F3 1.322(7) . ?
C21 F1 1.323(7) . ?
C22 N3 1.471(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N1 H1 0.8600 . ?

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
N1 C1 C2 110.4(4) . . ?
N1 C1 C4 105.8(4) . . ?
C2 C1 C4 110.1(6) . . ?
N1 C1 C3 110.1(4) . . ?
C2 C1 C3 110.3(5) . . ?
C4 C1 C3 110.0(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C5 N1 124.5(5) . . ?
O1 C5 C6 121.8(5) . . ?
N1 C5 C6 113.6(4) . . ?
C7 C6 C11 119.1(5) . . ?
C7 C6 C5 119.6(5) . . ?
C11 C6 C5 121.3(4) . . ?
C8 C7 C6 121.1(5) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 120.4(6) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.3(6) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C6 118.5(5) . . ?
C10 C11 C12 117.7(5) . . ?
C6 C11 C12 123.8(5) . . ?
C13 C12 C11 115.1(4) . . ?
C13 C12 H12A 108.5 . . ?
C11 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
N2 C13 C14 123.4(4) . . ?
N2 C13 C12 119.9(4) . . ?
C14 C13 C12 116.7(4) . . ?
O2 C14 N3 121.9(4) . . ?
O2 C14 C13 120.9(4) . . ?
N3 C14 C13 117.1(4) . . ?
C20 C15 N3 122.8(4) . . ?
C20 C15 C16 119.0(4) . . ?
N3 C15 C16 118.2(4) . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 N2 117.5(4) . . ?
C15 C16 N2 122.2(4) . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.1(4) . . ?
C17 C18 C21 119.3(5) . . ?
C19 C18 C21 121.6(5) . . ?
C20 C19 C18 121.2(5) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C15 120.2(5) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
F2 C21 F3 105.9(5) . . ?
F2 C21 F1 106.5(5) . . ?
F3 C21 F1 103.2(5) . . ?
F2 C21 C18 114.6(5) . . ?
F3 C21 C18 113.3(5) . . ?
F1 C21 C18 112.3(5) . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C5 N1 C1 126.0(4) . . ?
C5 N1 H1 117.0 . . ?
C1 N1 H1 117.0 . . ?
C13 N2 C16 117.9(4) . . ?
C14 N3 C15 121.1(4) . . ?
C14 N3 C22 118.5(4) . . ?
C15 N3 C22 120.4(4) . . ?

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
O1 C5 C6 C7 -136.6(5) . . . . ?
N1 C5 C6 C7 40.4(6) . . . . ?
O1 C5 C6 C11 41.8(7) . . . . ?
N1 C5 C6 C11 -141.2(5) . . . . ?
C11 C6 C7 C8 0.9(7) . . . . ?
C5 C6 C7 C8 179.4(5) . . . . ?
C6 C7 C8 C9 0.2(8) . . . . ?
C7 C8 C9 C10 -0.8(9) . . . . ?
C8 C9 C10 C11 0.2(8) . . . . ?
C9 C10 C11 C6 0.9(7) . . . . ?
C9 C10 C11 C12 179.6(5) . . . . ?
C7 C6 C11 C10 -1.4(7) . . . . ?
C5 C6 C11 C10 -179.8(5) . . . . ?
C7 C6 C11 C12 179.9(5) . . . . ?
C5 C6 C11 C12 1.5(7) . . . . ?
C10 C11 C12 C13 -112.2(5) . . . . ?
C6 C11 C12 C13 66.4(7) . . . . ?
C11 C12 C13 N2 -12.3(7) . . . . ?
C11 C12 C13 C14 167.6(4) . . . . ?
N2 C13 C14 O2 179.7(4) . . . . ?
C12 C13 C14 O2 -0.1(7) . . . . ?
N2 C13 C14 N3 -0.6(7) . . . . ?
C12 C13 C14 N3 179.6(4) . . . . ?
C20 C15 C16 C17 0.9(7) . . . . ?
N3 C15 C16 C17 -178.5(4) . . . . ?
C20 C15 C16 N2 179.2(5) . . . . ?
N3 C15 C16 N2 -0.2(6) . . . . ?
C15 C16 C17 C18 0.0(7) . . . . ?
N2 C16 C17 C18 -178.3(4) . . . . ?
C16 C17 C18 C19 -1.2(7) . . . . ?
C16 C17 C18 C21 176.4(4) . . . . ?
C17 C18 C19 C20 1.5(7) . . . . ?
C21 C18 C19 C20 -176.1(5) . . . . ?
C18 C19 C20 C15 -0.5(8) . . . . ?
N3 C15 C20 C19 178.7(4) . . . . ?
C16 C15 C20 C19 -0.7(7) . . . . ?
C17 C18 C21 F2 40.4(7) . . . . ?
C19 C18 C21 F2 -142.0(6) . . . . ?
C17 C18 C21 F3 162.2(5) . . . . ?
C19 C18 C21 F3 -20.3(8) . . . . ?
C17 C18 C21 F1 -81.4(6) . . . . ?
C19 C18 C21 F1 96.2(6) . . . . ?
O1 C5 N1 C1 1.8(8) . . . . ?
C6 C5 N1 C1 -175.1(4) . . . . ?
C2 C1 N1 C5 -66.3(6) . . . . ?
C4 C1 N1 C5 174.6(5) . . . . ?
C3 C1 N1 C5 55.7(7) . . . . ?
C14 C13 N2 C16 1.7(7) . . . . ?
C12 C13 N2 C16 -178.5(5) . . . . ?
C17 C16 N2 C13 177.0(4) . . . . ?
C15 C16 N2 C13 -1.3(7) . . . . ?
O2 C14 N3 C15 178.7(4) . . . . ?
C13 C14 N3 C15 -1.1(6) . . . . ?
O2 C14 N3 C22 -1.4(6) . . . . ?
C13 C14 N3 C22 178.8(4) . . . . ?
C20 C15 N3 C14 -178.0(4) . . . . ?
C16 C15 N3 C14 1.4(6) . . . . ?
C20 C15 N3 C22 2.1(7) . . . . ?
C16 C15 N3 C22 -178.5(5) . . . . ?

_refine_diff_density_max         0.210
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.042


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
