# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2061450'
loop_
_audit_author_name
_audit_author_address
'Xuesen Fan'
;Henan Normal University
China
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_audit_creation_date             2021-01-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H18 N2 O2'
_chemical_formula_sum            'C21 H18 N2 O2'
_chemical_formula_weight         330.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   9.0718(2)
_cell_length_b                   9.9479(2)
_cell_length_c                   18.1789(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.428(2)
_cell_angle_gamma                90
_cell_volume                     1618.40(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4480
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.3890
_cell_measurement_theta_min      4.9280
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7072
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.513
_diffrn_reflns_theta_min         4.932
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  26.00   1.00    1.00    --  -35.62  -4.00  69.00   34
  2  ω    -29.00  59.00   1.00    1.00    --   35.62   4.00-113.00   88
  3  ω     63.00 105.00   1.00    1.00    --   35.62   4.00-113.00   42
  4  ω     11.00  36.00   1.00    1.00    --   35.62  -4.00  69.00   25
  5  ω     83.00 108.00   1.00    1.00    --  107.12  -4.00  69.00   25
  6  ω     46.00 160.00   1.00    1.00    --  107.12   4.00-113.00  114
  7  ω    -97.00 -72.00   1.00    1.00    --  -35.62-178.00-180.00   25
  8  ω   -102.00  -9.00   1.00    1.00    --  -35.62 -77.00 -90.00   93
  9  ω    -60.00 -35.00   1.00    1.00    --  -35.62   4.00-113.00   25
 10  ω      2.00  66.00   1.00    1.00    --   35.62 -99.00  30.00   64
 11  ω     61.00  86.00   1.00    1.00    --   35.62 178.00  30.00   25
 12  ω     38.00 129.00   1.00    1.00    --  107.12 -30.00 -30.00   91
 13  ω    108.00 174.00   1.00    1.00    --  107.12  61.00 120.00   66
 14  ω     57.00 112.00   1.00    1.00    --  107.12-111.00 150.00   55
 15  ω     88.00 113.00   1.00    1.00    --  107.12-111.00-150.00   25
 16  ω     96.00 122.00   1.00    1.00    --  107.12  77.00  90.00   26
 17  ω    137.00 172.00   1.00    1.00    --  107.12  77.00  90.00   35
 18  ω     50.00  76.00   1.00    1.00    --  107.12 -95.00-180.00   26
 19  ω     38.00  64.00   1.00    1.00    --  107.12-111.00-150.00   26
 20  ω     40.00 133.00   1.00    1.00    --  107.12 -77.00-180.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0247056000
_diffrn_orient_matrix_UB_12      -0.0055188000
_diffrn_orient_matrix_UB_13      -0.0817918000
_diffrn_orient_matrix_UB_21      0.1703686000
_diffrn_orient_matrix_UB_22      0.0022650000
_diffrn_orient_matrix_UB_23      0.0260670000
_diffrn_orient_matrix_UB_31      0.0015927000
_diffrn_orient_matrix_UB_32      -0.1547361000
_diffrn_orient_matrix_UB_33      0.0032676000
_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                2777
_reflns_number_total             3076
_reflns_odcompleteness_completeness 99.71
_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 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3076
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.098
_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)+(0.0695P)²+0.3977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1286
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C13(H13),
 C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 0.31085(11) 0.45669(10) 0.51969(5) 0.0309(3) Uani 1 1 d . . . . .
O2 O 0.12612(13) 0.03532(11) 0.58412(6) 0.0402(3) Uani 1 1 d . . . . .
N1 N 0.12728(15) 0.15125(13) 0.47625(7) 0.0334(3) Uani 1 1 d . . . . .
H1 H 0.083677 0.090400 0.446830 0.040 Uiso 1 1 calc R U . . .
N2 N 0.16802(14) 0.27910(12) 0.45035(7) 0.0286(3) Uani 1 1 d . . . . .
C1 C 0.20916(15) 0.62880(14) 0.33878(8) 0.0273(3) Uani 1 1 d . . . . .
C2 C 0.18022(17) 0.60360(16) 0.26099(8) 0.0322(3) Uani 1 1 d . . . . .
H2 H 0.197256 0.518247 0.243281 0.039 Uiso 1 1 calc R U . . .
C3 C 0.12766(18) 0.70289(17) 0.21166(9) 0.0378(4) Uani 1 1 d . . . . .
H3 H 0.108401 0.683996 0.160891 0.045 Uiso 1 1 calc R U . . .
C4 C 0.10234(19) 0.83321(17) 0.23672(10) 0.0404(4) Uani 1 1 d . . . . .
H4 H 0.067731 0.900277 0.202588 0.049 Uiso 1 1 calc R U . . .
C5 C 0.12862(19) 0.86117(16) 0.31119(9) 0.0379(4) Uani 1 1 d . . . . .
H5 H 0.112508 0.947835 0.327344 0.045 Uiso 1 1 calc R U . . .
C6 C 0.18008(16) 0.76038(15) 0.36437(8) 0.0304(3) Uani 1 1 d . . . . .
C7 C 0.19822(18) 0.78571(15) 0.44213(9) 0.0344(4) Uani 1 1 d . . . . .
H7 H 0.183587 0.872237 0.458919 0.041 Uiso 1 1 calc R U . . .
C8 C 0.23680(17) 0.68514(16) 0.49272(8) 0.0336(3) Uani 1 1 d . . . . .
H8 H 0.244050 0.701785 0.543529 0.040 Uiso 1 1 calc R U . . .
C9 C 0.26532(16) 0.55646(14) 0.46699(8) 0.0284(3) Uani 1 1 d . . . . .
C10 C 0.26030(16) 0.52667(14) 0.39273(8) 0.0274(3) Uani 1 1 d . . . . .
C11 C 0.32136(16) 0.39570(15) 0.37319(8) 0.0277(3) Uani 1 1 d . . . . .
C12 C 0.43134(17) 0.39315(17) 0.32760(8) 0.0340(4) Uani 1 1 d . . . . .
H12 H 0.458701 0.473140 0.307038 0.041 Uiso 1 1 calc R U . . .
C13 C 0.50032(19) 0.27539(18) 0.31229(9) 0.0414(4) Uani 1 1 d . . . . .
H13 H 0.572845 0.275902 0.281576 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4606(2) 0.15681(18) 0.34302(10) 0.0462(4) Uani 1 1 d . . . . .
H14 H 0.506201 0.076862 0.332685 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3531(2) 0.15557(16) 0.38924(9) 0.0392(4) Uani 1 1 d . . . . .
H15 H 0.327009 0.074906 0.409556 0.047 Uiso 1 1 calc R U . . .
C16 C 0.28417(16) 0.27443(15) 0.40532(8) 0.0292(3) Uani 1 1 d . . . . .
C17 C 0.20216(16) 0.35762(14) 0.52173(8) 0.0277(3) Uani 1 1 d . . . . .
H17 H 0.110117 0.400706 0.531449 0.033 Uiso 1 1 calc R U . . .
C18 C 0.25287(16) 0.25521(15) 0.58346(8) 0.0301(3) Uani 1 1 d . . . . .
C19 C 0.16264(16) 0.13338(15) 0.55066(8) 0.0307(3) Uani 1 1 d . . . . .
C20 C 0.41981(18) 0.22160(18) 0.59142(10) 0.0411(4) Uani 1 1 d . . . . .
H20A H 0.441925 0.190422 0.544449 0.062 Uiso 1 1 calc R U . . .
H20B H 0.444307 0.152684 0.628363 0.062 Uiso 1 1 calc R U . . .
H20C H 0.477654 0.300678 0.606421 0.062 Uiso 1 1 calc R U . . .
C21 C 0.2116(2) 0.30025(18) 0.65772(9) 0.0405(4) Uani 1 1 d . . . . .
H21A H 0.269866 0.377653 0.675578 0.061 Uiso 1 1 calc R U . . .
H21B H 0.231613 0.228708 0.693396 0.061 Uiso 1 1 calc R U . . .
H21C H 0.107323 0.322717 0.650889 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
O1 C9 1.3942(17) . ?
O1 C17 1.3989(17) . ?
O2 C19 1.2236(18) . ?
N1 H1 0.8600 . ?
N1 N2 1.4258(16) . ?
N1 C19 1.3498(19) . ?
N2 C16 1.4371(19) . ?
N2 C17 1.5027(17) . ?
C1 C2 1.418(2) . ?
C1 C6 1.428(2) . ?
C1 C10 1.435(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.405(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.418(2) . ?
C6 C7 1.419(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.365(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.401(2) . ?
C9 C10 1.376(2) . ?
C10 C11 1.4815(19) . ?
C11 C12 1.398(2) . ?
C11 C16 1.405(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(2) . ?
C17 H17 0.9800 . ?
C17 C18 1.5295(19) . ?
C18 C19 1.528(2) . ?
C18 C20 1.534(2) . ?
C18 C21 1.526(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
C9 O1 C17 112.89(11) . . ?
N2 N1 H1 122.7 . . ?
C19 N1 H1 122.7 . . ?
C19 N1 N2 114.61(12) . . ?
N1 N2 C16 114.40(12) . . ?
N1 N2 C17 101.92(10) . . ?
C16 N2 C17 116.24(11) . . ?
C2 C1 C6 118.23(13) . . ?
C2 C1 C10 122.88(13) . . ?
C6 C1 C10 118.84(13) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.97(14) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.80(15) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.90(15) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.13(15) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 118.94(14) . . ?
C5 C6 C7 121.69(14) . . ?
C7 C6 C1 119.33(13) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.08(14) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.05(14) . . ?
C9 C8 H8 120.5 . . ?
O1 C9 C8 118.10(12) . . ?
C10 C9 O1 118.65(13) . . ?
C10 C9 C8 123.10(13) . . ?
C1 C10 C11 123.38(12) . . ?
C9 C10 C1 118.24(13) . . ?
C9 C10 C11 118.11(13) . . ?
C12 C11 C10 119.30(13) . . ?
C12 C11 C16 118.30(14) . . ?
C16 C11 C10 122.05(12) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.81(15) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.21(15) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.64(15) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.29(15) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 N2 117.21(12) . . ?
C15 C16 N2 122.96(14) . . ?
C15 C16 C11 119.72(14) . . ?
O1 C17 N2 112.94(11) . . ?
O1 C17 H17 108.8 . . ?
O1 C17 C18 111.11(11) . . ?
N2 C17 H17 108.8 . . ?
N2 C17 C18 106.38(11) . . ?
C18 C17 H17 108.8 . . ?
C17 C18 C20 112.82(12) . . ?
C19 C18 C17 99.47(11) . . ?
C19 C18 C20 108.74(13) . . ?
C21 C18 C17 111.44(13) . . ?
C21 C18 C19 112.62(12) . . ?
C21 C18 C20 111.22(13) . . ?
O2 C19 N1 124.32(14) . . ?
O2 C19 C18 127.57(14) . . ?
N1 C19 C18 108.11(12) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
O1 C9 C10 C1 178.23(12) . . . . ?
O1 C9 C10 C11 -7.45(19) . . . . ?
O1 C17 C18 C19 -153.58(11) . . . . ?
O1 C17 C18 C20 -38.51(17) . . . . ?
O1 C17 C18 C21 87.44(15) . . . . ?
N1 N2 C16 C11 175.13(12) . . . . ?
N1 N2 C16 C15 -1.0(2) . . . . ?
N1 N2 C17 O1 149.79(12) . . . . ?
N1 N2 C17 C18 27.66(13) . . . . ?
N2 N1 C19 O2 173.74(14) . . . . ?
N2 N1 C19 C18 -5.98(17) . . . . ?
N2 C17 C18 C19 -30.29(13) . . . . ?
N2 C17 C18 C20 84.77(15) . . . . ?
N2 C17 C18 C21 -149.27(12) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C1 C6 C7 C8 -2.8(2) . . . . ?
C1 C10 C11 C12 48.8(2) . . . . ?
C1 C10 C11 C16 -138.11(15) . . . . ?
C2 C1 C6 C5 -2.1(2) . . . . ?
C2 C1 C6 C7 175.66(13) . . . . ?
C2 C1 C10 C9 -171.17(13) . . . . ?
C2 C1 C10 C11 14.8(2) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C3 C4 C5 C6 -0.6(2) . . . . ?
C4 C5 C6 C1 2.1(2) . . . . ?
C4 C5 C6 C7 -175.68(15) . . . . ?
C5 C6 C7 C8 174.92(15) . . . . ?
C6 C1 C2 C3 0.8(2) . . . . ?
C6 C1 C10 C9 6.2(2) . . . . ?
C6 C1 C10 C11 -167.82(13) . . . . ?
C6 C7 C8 C9 2.9(2) . . . . ?
C7 C8 C9 O1 177.26(13) . . . . ?
C7 C8 C9 C10 1.8(2) . . . . ?
C8 C9 C10 C1 -6.3(2) . . . . ?
C8 C9 C10 C11 167.98(13) . . . . ?
C9 O1 C17 N2 64.08(15) . . . . ?
C9 O1 C17 C18 -176.48(11) . . . . ?
C9 C10 C11 C12 -125.18(15) . . . . ?
C9 C10 C11 C16 47.89(19) . . . . ?
C10 C1 C2 C3 178.16(14) . . . . ?
C10 C1 C6 C5 -179.59(13) . . . . ?
C10 C1 C6 C7 -1.8(2) . . . . ?
C10 C11 C12 C13 174.93(14) . . . . ?
C10 C11 C16 N2 8.5(2) . . . . ?
C10 C11 C16 C15 -175.25(14) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C12 C11 C16 N2 -178.40(13) . . . . ?
C12 C11 C16 C15 -2.1(2) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C14 C15 C16 N2 177.49(15) . . . . ?
C14 C15 C16 C11 1.4(2) . . . . ?
C16 N2 C17 O1 24.70(17) . . . . ?
C16 N2 C17 C18 -97.43(13) . . . . ?
C16 C11 C12 C13 1.6(2) . . . . ?
C17 O1 C9 C8 110.30(14) . . . . ?
C17 O1 C9 C10 -74.04(16) . . . . ?
C17 N2 C16 C11 -66.42(17) . . . . ?
C17 N2 C16 C15 117.43(16) . . . . ?
C17 C18 C19 O2 -157.43(15) . . . . ?
C17 C18 C19 N1 22.28(15) . . . . ?
C19 N1 N2 C16 112.62(14) . . . . ?
C19 N1 N2 C17 -13.67(16) . . . . ?
C20 C18 C19 O2 84.41(19) . . . . ?
C20 C18 C19 N1 -95.88(14) . . . . ?
C21 C18 C19 O2 -39.3(2) . . . . ?
C21 C18 C19 N1 140.37(14) . . . . ?

_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 1.990
_oxdiff_exptl_absorpt_empirical_full_min 0.770
