# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_3-2_1007
_database_code_depnum_ccdc_archive 'CCDC 2041079'
loop_
_audit_author_name
_audit_author_address
'Juanping  Zhuge'
;South China University of Technology
China
;
_audit_update_record             
;
2020-10-28 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_audit_creation_date             2020-10-07
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 Cl N4 O2'
_chemical_formula_sum            'C20 H17 Cl N4 O2'
_chemical_formula_weight         380.83
_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/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                   14.3648(11)
_cell_length_b                   14.4679(12)
_cell_length_c                   8.6646(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.100(8)
_cell_angle_gamma                90
_cell_volume                     1767.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3871
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      29.2220
_cell_measurement_theta_min      2.9040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37248
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7572
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.017
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  15.00   1.00    3.00    --  -11.27  57.00-150.00   51
  2  ω     36.00  62.00   1.00    3.00    --  -11.27  57.00-150.00   26
  3  ω     -6.00  30.00   1.00    3.00    --  -11.27 -99.00-180.00   36
  4  ω    -86.00  -2.00   1.00    3.00    --  -11.27 -37.00  60.00   84
;
_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      -0.0183205000
_diffrn_orient_matrix_UB_12      -0.0442651000
_diffrn_orient_matrix_UB_13      -0.0244797000
_diffrn_orient_matrix_UB_21      -0.0427528000
_diffrn_orient_matrix_UB_22      0.0207874000
_diffrn_orient_matrix_UB_23      -0.0394063000
_diffrn_orient_matrix_UB_31      0.0191831000
_diffrn_orient_matrix_UB_32      0.0039087000
_diffrn_orient_matrix_UB_33      -0.0692652000
_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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2672
_reflns_number_total             3103
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.068
_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)+(0.0393P)²+0.4067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C15(H15), C16(H16),
 C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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
Cl1 Cl 0.50932(3) 0.73937(3) 0.94742(6) 0.03309(15) Uani 1 1 d . . . . .
O1 O 0.23077(8) 0.46971(9) 0.99269(14) 0.0320(3) Uani 1 1 d . . . . .
O2 O 0.01647(8) 0.40287(10) 0.22448(14) 0.0339(3) Uani 1 1 d . . . . .
N1 N 0.35036(9) 0.57401(10) 0.96739(15) 0.0202(3) Uani 1 1 d . . . . .
N2 N 0.34035(9) 0.44174(10) 0.83188(15) 0.0203(3) Uani 1 1 d . . . . .
N3 N 0.47218(10) 0.46450(11) 0.70185(15) 0.0256(3) Uani 1 1 d . . . . .
N4 N 0.55332(10) 0.60936(11) 0.76446(16) 0.0273(4) Uani 1 1 d . . . . .
C1 C 0.26587(11) 0.72312(12) 0.98281(18) 0.0215(4) Uani 1 1 d . . . . .
C2 C 0.28596(13) 0.81464(13) 1.0239(2) 0.0301(4) Uani 1 1 d . . . . .
H2 H 0.338395 0.828461 1.101523 0.036 Uiso 1 1 calc R U . . .
C3 C 0.22948(13) 0.88576(13) 0.9516(2) 0.0324(4) Uani 1 1 d . . . . .
H3 H 0.243478 0.946681 0.981620 0.039 Uiso 1 1 calc R U . . .
C4 C 0.15221(13) 0.86599(13) 0.8345(2) 0.0301(4) Uani 1 1 d . . . . .
H4 H 0.114299 0.913527 0.784780 0.036 Uiso 1 1 calc R U . . .
C5 C 0.13165(12) 0.77544(14) 0.7919(2) 0.0304(4) Uani 1 1 d . . . . .
H5 H 0.079695 0.762024 0.713019 0.036 Uiso 1 1 calc R U . . .
C6 C 0.18776(11) 0.70414(13) 0.86549(19) 0.0259(4) Uani 1 1 d . . . . .
H6 H 0.172992 0.643255 0.836132 0.031 Uiso 1 1 calc R U . . .
C7 C 0.32425(12) 0.64614(13) 1.07014(19) 0.0247(4) Uani 1 1 d . . . . .
H7A H 0.381727 0.672205 1.132017 0.030 Uiso 1 1 calc R U . . .
H7B H 0.288710 0.618081 1.142436 0.030 Uiso 1 1 calc R U . . .
C8 C 0.42159(11) 0.57401(12) 0.88104(17) 0.0180(4) Uani 1 1 d . . . . .
C9 C 0.41489(11) 0.49054(12) 0.79671(17) 0.0197(4) Uani 1 1 d . . . . .
C10 C 0.53976(12) 0.52747(14) 0.6934(2) 0.0291(4) Uani 1 1 d . . . . .
H10 H 0.582607 0.511871 0.629731 0.035 Uiso 1 1 calc R U . . .
C11 C 0.49321(11) 0.63229(12) 0.85845(18) 0.0214(4) Uani 1 1 d . . . . .
C12 C 0.29864(12) 0.49249(12) 0.93748(18) 0.0230(4) Uani 1 1 d . . . . .
C13 C 0.30287(12) 0.35257(12) 0.7661(2) 0.0264(4) Uani 1 1 d . . . . .
H13A H 0.275908 0.319474 0.844386 0.032 Uiso 1 1 calc R U . . .
H13B H 0.354602 0.315746 0.741747 0.032 Uiso 1 1 calc R U . . .
C14 C 0.22777(12) 0.36385(11) 0.61875(19) 0.0223(4) Uani 1 1 d . . . . .
C15 C 0.25036(12) 0.35816(12) 0.4716(2) 0.0241(4) Uani 1 1 d . . . . .
H15 H 0.312785 0.346101 0.463248 0.029 Uiso 1 1 calc R U . . .
C16 C 0.18238(12) 0.36994(12) 0.3351(2) 0.0239(4) Uani 1 1 d . . . . .
H16 H 0.198999 0.365797 0.236767 0.029 Uiso 1 1 calc R U . . .
C17 C 0.08954(12) 0.38796(12) 0.3483(2) 0.0246(4) Uani 1 1 d . . . . .
C18 C 0.06574(12) 0.39341(14) 0.4961(2) 0.0311(4) Uani 1 1 d . . . . .
H18 H 0.003360 0.405240 0.505055 0.037 Uiso 1 1 calc R U . . .
C19 C 0.13416(13) 0.38137(14) 0.6291(2) 0.0309(4) Uani 1 1 d . . . . .
H19 H 0.117514 0.385004 0.727459 0.037 Uiso 1 1 calc R U . . .
C20 C 0.03327(14) 0.38322(16) 0.0707(2) 0.0405(5) Uani 1 1 d . . . . .
H20A H -0.024626 0.390697 -0.004773 0.061 Uiso 1 1 calc R U . . .
H20B H 0.055407 0.320786 0.067199 0.061 Uiso 1 1 calc R U . . .
H20C H 0.080331 0.424957 0.046252 0.061 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 C11 1.7260(18) . ?
O1 C12 1.211(2) . ?
O2 C17 1.366(2) . ?
O2 C20 1.428(2) . ?
N1 C7 1.467(2) . ?
N1 C8 1.379(2) . ?
N1 C12 1.391(2) . ?
N2 C9 1.365(2) . ?
N2 C12 1.395(2) . ?
N2 C13 1.470(2) . ?
N3 C9 1.325(2) . ?
N3 C10 1.344(2) . ?
N4 C10 1.332(2) . ?
N4 C11 1.338(2) . ?
C1 C2 1.387(3) . ?
C1 C6 1.389(2) . ?
C1 C7 1.507(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.405(2) . ?
C8 C11 1.373(2) . ?
C10 H10 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.513(2) . ?
C14 C15 1.377(2) . ?
C14 C19 1.388(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(2) . ?
C17 C18 1.390(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(3) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C17 O2 C20 117.33(14) . . ?
C8 N1 C7 129.24(14) . . ?
C8 N1 C12 108.92(13) . . ?
C12 N1 C7 121.76(14) . . ?
C9 N2 C12 109.18(14) . . ?
C9 N2 C13 127.72(14) . . ?
C12 N2 C13 123.02(14) . . ?
C9 N3 C10 112.49(15) . . ?
C10 N4 C11 116.60(15) . . ?
C2 C1 C6 118.39(16) . . ?
C2 C1 C7 120.56(15) . . ?
C6 C1 C7 120.96(16) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.27(16) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.78(18) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.62(17) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.55(17) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.39(17) . . ?
C5 C6 H6 119.8 . . ?
N1 C7 C1 113.80(13) . . ?
N1 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C1 C7 H7A 108.8 . . ?
C1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N1 C8 C9 107.37(14) . . ?
C11 C8 N1 137.05(16) . . ?
C11 C8 C9 115.58(15) . . ?
N2 C9 C8 107.85(14) . . ?
N3 C9 N2 126.80(16) . . ?
N3 C9 C8 125.35(15) . . ?
N3 C10 H10 115.8 . . ?
N4 C10 N3 128.37(16) . . ?
N4 C10 H10 115.8 . . ?
N4 C11 Cl1 116.59(12) . . ?
N4 C11 C8 121.58(16) . . ?
C8 C11 Cl1 121.82(13) . . ?
O1 C12 N1 126.76(16) . . ?
O1 C12 N2 126.56(16) . . ?
N1 C12 N2 106.68(14) . . ?
N2 C13 H13A 109.1 . . ?
N2 C13 H13B 109.1 . . ?
N2 C13 C14 112.40(14) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C15 C14 C13 121.18(15) . . ?
C15 C14 C19 118.32(15) . . ?
C19 C14 C13 120.49(16) . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.84(16) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.83(16) . . ?
C17 C16 H16 120.6 . . ?
O2 C17 C16 124.86(15) . . ?
O2 C17 C18 115.25(15) . . ?
C16 C17 C18 119.88(15) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.15(16) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 120.97(16) . . ?
C18 C19 H19 119.5 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
O2 C17 C18 C19 -178.73(17) . . . . ?
N1 C8 C9 N2 0.28(17) . . . . ?
N1 C8 C9 N3 -178.97(14) . . . . ?
N1 C8 C11 Cl1 -2.1(3) . . . . ?
N1 C8 C11 N4 178.81(16) . . . . ?
N2 C13 C14 C15 95.83(19) . . . . ?
N2 C13 C14 C19 -83.4(2) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C2 C1 C6 C5 0.0(2) . . . . ?
C2 C1 C7 N1 -135.81(16) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C6 C1 C2 C3 0.6(3) . . . . ?
C6 C1 C7 N1 47.7(2) . . . . ?
C7 N1 C8 C9 -177.48(14) . . . . ?
C7 N1 C8 C11 2.4(3) . . . . ?
C7 N1 C12 O1 -2.4(2) . . . . ?
C7 N1 C12 N2 177.82(13) . . . . ?
C7 C1 C2 C3 -175.91(16) . . . . ?
C7 C1 C6 C5 176.53(15) . . . . ?
C8 N1 C7 C1 79.6(2) . . . . ?
C8 N1 C12 O1 -179.60(15) . . . . ?
C8 N1 C12 N2 0.63(17) . . . . ?
C9 N2 C12 O1 179.78(16) . . . . ?
C9 N2 C12 N1 -0.46(17) . . . . ?
C9 N2 C13 C14 -88.85(19) . . . . ?
C9 N3 C10 N4 -1.2(2) . . . . ?
C9 C8 C11 Cl1 177.77(11) . . . . ?
C9 C8 C11 N4 -1.3(2) . . . . ?
C10 N3 C9 N2 -179.08(15) . . . . ?
C10 N3 C9 C8 0.0(2) . . . . ?
C10 N4 C11 Cl1 -178.75(12) . . . . ?
C10 N4 C11 C8 0.4(2) . . . . ?
C11 N4 C10 N3 1.0(3) . . . . ?
C11 C8 C9 N2 -179.63(13) . . . . ?
C11 C8 C9 N3 1.1(2) . . . . ?
C12 N1 C7 C1 -97.01(18) . . . . ?
C12 N1 C8 C9 -0.57(17) . . . . ?
C12 N1 C8 C11 179.31(18) . . . . ?
C12 N2 C9 N3 179.35(14) . . . . ?
C12 N2 C9 C8 0.11(17) . . . . ?
C12 N2 C13 C14 87.22(19) . . . . ?
C13 N2 C9 N3 -4.1(3) . . . . ?
C13 N2 C9 C8 176.62(14) . . . . ?
C13 N2 C12 O1 3.1(3) . . . . ?
C13 N2 C12 N1 -177.17(13) . . . . ?
C13 C14 C15 C16 -178.88(16) . . . . ?
C13 C14 C19 C18 178.79(17) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C14 C19 C18 -0.5(3) . . . . ?
C15 C16 C17 O2 178.53(16) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C17 C18 C19 C14 0.1(3) . . . . ?
C19 C14 C15 C16 0.4(3) . . . . ?
C20 O2 C17 C16 11.1(3) . . . . ?
C20 O2 C17 C18 -169.95(17) . . . . ?

_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 1.942
_oxdiff_exptl_absorpt_empirical_full_min 0.449
