# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_3aa
_database_code_depnum_ccdc_archive 'CCDC 2270666'
loop_
_audit_author_name
_audit_author_address
'Xuesen Fan'
;Henan Normal University
China
;
_audit_update_record             
;
2023-06-19 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2023-04-21
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H13 N O3'
_chemical_formula_sum            'C19 H13 N O3'
_chemical_formula_weight         303.30
_chemical_absolute_configuration ?
_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           9
_space_group_name_H-M_alt        'I 1 a 1'
_space_group_name_Hall           'I -2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'

_cell_length_a                   8.4176(2)
_cell_length_b                   11.4940(3)
_cell_length_c                   15.1975(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.974(2)
_cell_angle_gamma                90
_cell_volume                     1464.85(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4121
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.4520
_cell_measurement_theta_min      4.7970
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6526
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.520
_diffrn_reflns_theta_min         4.831
_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 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -39.00   1.00    1.62    --  -35.62-178.00 -30.00   69
  2  ω   -108.00 -39.00   1.00    1.62    --  -35.62-178.00 -90.00   69
  3  ω   -103.00 -19.00   1.00    1.62    --  -35.62 -57.00-120.00   84
  4  ω    -52.00  32.00   1.00    1.62    --  -35.62  57.00  30.00   84
  5  ω   -103.00 -19.00   1.00    1.62    --  -35.62 -57.00 -90.00   84
  6  ω      6.00  74.00   1.00    1.62    --   35.62 -99.00  30.00   68
  7  ω     32.00  72.00   1.00    1.62    --   35.62 -99.00-120.00   40
  8  ω    -34.00  65.00   1.00    1.62    --   35.62 -19.00  90.00   99
  9  ω     71.00 108.00   1.00    1.62    --   35.62-178.00-150.00   37
 10  ω     14.00  43.00   1.00    1.62    --   35.62 -99.00-150.00   29
 11  ω     40.00 119.00   1.00    6.47    --  107.12 -45.00 -60.00   79
 12  ω     64.00  94.00   1.00    6.47    --  107.12 -95.00 -30.00   30
 13  ω     77.00 109.00   1.00    6.47    --  107.12-111.00 -90.00   32
 14  ω     96.00 123.00   1.00    6.47    --  107.12 -61.00-150.00   27
 15  ω    104.00 143.00   1.00    6.47    --  107.12  77.00 -90.00   39
 16  ω     96.00 165.00   1.00    6.47    --  107.12  61.00 150.00   69
 17  ω     69.00 106.00   1.00    6.47    --  107.12-111.00-180.00   37
 18  ω     90.00 118.00   1.00    6.47    --  107.12  45.00  60.00   28
 19  ω    106.00 139.00   1.00    6.47    --  107.12 111.00  90.00   33
 20  ω     69.00  98.00   1.00    6.47    --  107.12 -95.00  90.00   29
 21  ω    149.00 175.00   1.00    6.47    --  107.12  45.00  60.00   26
 22  ω     40.00  66.00   1.00    6.47    --  107.12 -61.00-150.00   26
 23  ω     36.00 132.00   1.00    6.47    --  107.12 -15.00 120.00   96
 24  ω     38.00  65.00   1.00    6.47    --  107.12 -95.00 -60.00   27
 25  ω     40.00 109.00   1.00    6.47    --  107.12 -45.00  60.00   69
 26  ω     56.00 109.00   1.00    6.47    --  107.12-111.00  60.00   53
 27  ω    111.00 166.00   1.00    6.47    --  107.12 111.00-150.00   55
 28  ω     40.00 125.00   1.00    6.47    --  107.12 -61.00 150.00   85
 29  ω    -85.00 -60.00   1.00    1.62    --  -35.87 -38.00  65.00   25
 30  ω     50.00  87.00   1.00    1.62    --   35.87-125.00-120.00   37
 31  ω     99.00 127.00   1.00    6.47    --  107.12 -15.00-120.00   28
 32  ω     43.00  73.00   1.00    6.47    --  107.12 -15.00-120.00   30
 33  ω     38.00  70.00   1.00    6.47    --  107.12 -95.00  90.00   32
 34  ω     74.00 100.00   1.00    6.47    --  107.12 -95.00  90.00   26
 35  ω     65.00 106.00   1.00    6.47    --  107.12 -95.00 -90.00   41
 36  ω    108.00 134.00   1.00    6.47    --  107.12  61.00 -90.00   26
 37  ω   -105.00 -17.00   1.00    1.62    --  -35.87 -38.00   0.00   88
 38  ω    -53.00  31.00   1.00    1.62    --  -35.87  57.00 -60.00   84
 39  ω   -103.00 -34.00   1.00    1.62    --  -35.87 -57.00-180.00   69
 40  ω   -103.00 -19.00   1.00    1.62    --  -35.87 -57.00 120.00   84
;
_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      0.1564511000
_diffrn_orient_matrix_UB_12      -0.0519209000
_diffrn_orient_matrix_UB_13      -0.0282366000
_diffrn_orient_matrix_UB_21      0.0865498000
_diffrn_orient_matrix_UB_22      0.0364782000
_diffrn_orient_matrix_UB_23      0.0892254000
_diffrn_orient_matrix_UB_31      -0.0422208000
_diffrn_orient_matrix_UB_32      -0.1180408000
_diffrn_orient_matrix_UB_33      0.0399632000
_diffrn_oxdiff_digest_frames     
;
01798d5a0953e35e302b3a7e8175674e3101567536f
;
_diffrn_oxdiff_digest_hkl        
;
0107109314fb86694eac3b360edc33286cf26a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.828
_reflns_Friedel_fraction_full    0.866
_reflns_Friedel_fraction_max     0.826
_reflns_number_gt                2487
_reflns_number_total             2600
_reflns_odcompleteness_completeness 100.00
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.127
_refine_diff_density_min         -0.120
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details 
;
 Flack x determined using 1037 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2600
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.093
_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)+(0.0365P)²+0.3297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0846
_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
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
 C16(H16)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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 0.5418(4) 0.6593(3) 0.76034(16) 0.0898(9) Uani 1 1 d . . . . .
N1 N 0.3231(3) 0.5805(2) 0.33858(14) 0.0426(5) Uani 1 1 d . . . . .
C1 C 0.5654(3) 0.68994(19) 0.52591(16) 0.0345(5) Uani 1 1 d . . . . .
O2 O 0.4931(3) 0.48040(17) 0.43213(15) 0.0604(6) Uani 1 1 d . . . . .
C2 C 0.6709(3) 0.7264(2) 0.46609(19) 0.0453(6) Uani 1 1 d . . . . .
H2 H 0.6377 0.7304 0.4062 0.054 Uiso 1 1 calc R . . . .
O3 O 0.1640(3) 0.6836(2) 0.24072(14) 0.0695(7) Uani 1 1 d . . . . .
C3 C 0.8250(4) 0.7567(3) 0.4956(3) 0.0598(8) Uani 1 1 d . . . . .
H3 H 0.8958 0.7788 0.4550 0.072 Uiso 1 1 calc R . . . .
C4 C 0.8755(4) 0.7545(3) 0.5845(3) 0.0628(9) Uani 1 1 d . . . . .
H4 H 0.9794 0.7756 0.6037 0.075 Uiso 1 1 calc R . . . .
C5 C 0.7716(4) 0.7211(3) 0.6438(2) 0.0533(7) Uani 1 1 d . . . . .
H5 H 0.8051 0.7203 0.7037 0.064 Uiso 1 1 calc R . . . .
C6 C 0.6157(3) 0.6880(2) 0.61582(17) 0.0393(5) Uani 1 1 d . . . . .
C7 C 0.5083(4) 0.6482(3) 0.68113(18) 0.0513(7) Uani 1 1 d . . . . .
C8 C 0.3588(4) 0.5939(2) 0.64694(19) 0.0508(7) Uani 1 1 d . . . . .
H8 H 0.2970 0.5568 0.6863 0.061 Uiso 1 1 calc R . . . .
C9 C 0.3081(3) 0.5956(2) 0.56249(18) 0.0433(6) Uani 1 1 d . . . . .
H9 H 0.2128 0.5580 0.5449 0.052 Uiso 1 1 calc R . . . .
C10 C 0.4098(3) 0.5650(2) 0.41842(17) 0.0391(5) Uani 1 1 d . . . . .
C11 C 0.3965(3) 0.6553(2) 0.49244(16) 0.0347(5) Uani 1 1 d . . . . .
C12 C 0.3008(3) 0.7633(2) 0.46350(16) 0.0366(5) Uani 1 1 d . . . . .
C13 C 0.2854(4) 0.8533(2) 0.52290(19) 0.0495(7) Uani 1 1 d . . . . .
H13 H 0.3352 0.8479 0.5798 0.059 Uiso 1 1 calc R . . . .
C14 C 0.1968(4) 0.9508(3) 0.4982(2) 0.0589(8) Uani 1 1 d . . . . .
H14 H 0.1865 1.0103 0.5388 0.071 Uiso 1 1 calc R . . . .
C15 C 0.1234(4) 0.9608(3) 0.4140(2) 0.0593(8) Uani 1 1 d . . . . .
H15 H 0.0653 1.0272 0.3973 0.071 Uiso 1 1 calc R . . . .
C16 C 0.1366(3) 0.8724(3) 0.3551(2) 0.0511(7) Uani 1 1 d . . . . .
H16 H 0.0865 0.8786 0.2983 0.061 Uiso 1 1 calc R . . . .
C17 C 0.2247(3) 0.7725(2) 0.37929(17) 0.0388(5) Uani 1 1 d . . . . .
C18 C 0.2327(3) 0.6780(3) 0.31392(17) 0.0440(6) Uani 1 1 d . . . . .
C19 C 0.3268(5) 0.4852(3) 0.2735(2) 0.0673(9) Uani 1 1 d . . . . .
H19A H 0.4071 0.5012 0.2340 0.101 Uiso 1 1 calc GR . . . .
H19B H 0.2247 0.4794 0.2403 0.101 Uiso 1 1 calc GR . . . .
H19C H 0.3509 0.4132 0.3038 0.101 Uiso 1 1 calc GR . . . .


_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 C7 1.219(3) . ?
N1 C10 1.372(3) . ?
N1 C18 1.388(4) . ?
N1 C19 1.478(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.395(3) . ?
C1 C11 1.522(3) . ?
O2 C10 1.206(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(4) . ?
O3 C18 1.210(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.365(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(4) . ?
C6 C7 1.472(4) . ?
C7 C8 1.459(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.317(4) . ?
C9 H9 0.9300 . ?
C9 C11 1.515(4) . ?
C10 C11 1.541(3) . ?
C11 C12 1.525(3) . ?
C12 C13 1.386(4) . ?
C12 C17 1.384(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.365(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.399(4) . ?
C17 C18 1.477(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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 N1 C18 125.5(2) . . ?
C10 N1 C19 117.1(2) . . ?
C18 N1 C19 117.4(2) . . ?
C2 C1 C6 119.3(2) . . ?
C2 C1 C11 119.5(2) . . ?
C6 C1 C11 121.2(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 119.4(3) . . ?
C1 C6 C7 120.9(2) . . ?
C5 C6 C7 119.7(2) . . ?
O1 C7 C6 122.1(3) . . ?
O1 C7 C8 121.0(3) . . ?
C8 C7 C6 117.0(2) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 C7 122.5(3) . . ?
C9 C8 H8 118.7 . . ?
C8 C9 H9 118.2 . . ?
C8 C9 C11 123.6(2) . . ?
C11 C9 H9 118.2 . . ?
N1 C10 C11 119.4(2) . . ?
O2 C10 N1 120.9(2) . . ?
O2 C10 C11 119.6(2) . . ?
C1 C11 C10 107.16(19) . . ?
C1 C11 C12 109.77(19) . . ?
C9 C11 C1 112.7(2) . . ?
C9 C11 C10 106.2(2) . . ?
C9 C11 C12 107.00(19) . . ?
C12 C11 C10 114.1(2) . . ?
C13 C12 C11 119.8(2) . . ?
C17 C12 C11 121.3(2) . . ?
C17 C12 C13 118.9(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 119.8(3) . . ?
C12 C17 C18 121.4(2) . . ?
C16 C17 C18 118.7(2) . . ?
N1 C18 C17 117.9(2) . . ?
O3 C18 N1 119.9(3) . . ?
O3 C18 C17 122.2(3) . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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 C7 C8 C9 169.9(3) . . . . ?
N1 C10 C11 C1 -129.3(2) . . . . ?
N1 C10 C11 C9 110.1(2) . . . . ?
N1 C10 C11 C12 -7.5(3) . . . . ?
C1 C2 C3 C4 -1.8(4) . . . . ?
C1 C6 C7 O1 -170.6(3) . . . . ?
C1 C6 C7 C8 9.6(4) . . . . ?
C1 C11 C12 C13 -57.1(3) . . . . ?
C1 C11 C12 C17 124.7(2) . . . . ?
O2 C10 C11 C1 52.6(3) . . . . ?
O2 C10 C11 C9 -68.1(3) . . . . ?
O2 C10 C11 C12 174.3(2) . . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
C2 C1 C6 C7 -179.0(2) . . . . ?
C2 C1 C11 C9 168.6(2) . . . . ?
C2 C1 C11 C10 52.1(3) . . . . ?
C2 C1 C11 C12 -72.3(3) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C4 C5 C6 C7 177.7(3) . . . . ?
C5 C6 C7 O1 11.3(4) . . . . ?
C5 C6 C7 C8 -168.4(3) . . . . ?
C6 C1 C2 C3 2.1(4) . . . . ?
C6 C1 C11 C9 -12.7(3) . . . . ?
C6 C1 C11 C10 -129.2(2) . . . . ?
C6 C1 C11 C12 106.4(2) . . . . ?
C6 C7 C8 C9 -10.4(4) . . . . ?
C7 C8 C9 C11 -1.2(4) . . . . ?
C8 C9 C11 C1 12.5(3) . . . . ?
C8 C9 C11 C10 129.5(3) . . . . ?
C8 C9 C11 C12 -108.3(3) . . . . ?
C9 C11 C12 C13 65.5(3) . . . . ?
C9 C11 C12 C17 -112.8(2) . . . . ?
C10 N1 C18 O3 178.1(3) . . . . ?
C10 N1 C18 C17 -1.6(4) . . . . ?
C10 C11 C12 C13 -177.3(2) . . . . ?
C10 C11 C12 C17 4.4(3) . . . . ?
C11 C1 C2 C3 -179.2(3) . . . . ?
C11 C1 C6 C5 -179.7(2) . . . . ?
C11 C1 C6 C7 2.2(3) . . . . ?
C11 C12 C13 C14 -178.8(3) . . . . ?
C11 C12 C17 C16 179.4(2) . . . . ?
C11 C12 C17 C18 0.1(3) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C12 C17 C18 N1 -1.9(4) . . . . ?
C12 C17 C18 O3 178.3(3) . . . . ?
C13 C12 C17 C16 1.1(3) . . . . ?
C13 C12 C17 C18 -178.2(3) . . . . ?
C13 C14 C15 C16 1.1(5) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C15 C16 C17 C12 -0.6(4) . . . . ?
C15 C16 C17 C18 178.7(3) . . . . ?
C16 C17 C18 N1 178.8(2) . . . . ?
C16 C17 C18 O3 -1.0(4) . . . . ?
C17 C12 C13 C14 -0.5(4) . . . . ?
C18 N1 C10 O2 -175.3(3) . . . . ?
C18 N1 C10 C11 6.5(4) . . . . ?
C19 N1 C10 O2 4.6(4) . . . . ?
C19 N1 C10 C11 -173.5(3) . . . . ?
C19 N1 C18 O3 -1.8(4) . . . . ?
C19 N1 C18 C17 178.4(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 1.447
_oxdiff_exptl_absorpt_empirical_full_min 0.543
