# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_20200658
_database_code_depnum_ccdc_archive 'CCDC 2131172'
loop_
_audit_author_name
_audit_author_address
'Min Liu'
;Chengdu Institute of Organic Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-03-09 deposited with the CCDC.	2022-04-19 downloaded from the CCDC.
;
_audit_creation_date             2020-06-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H16 N2 O'
_chemical_formula_sum            'C19 H16 N2 O'
_chemical_formula_weight         288.34
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C14H15N2O4
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.4363(4)
_cell_length_b                   14.1125(9)
_cell_length_c                   14.2240(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1492.72(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1796
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4240
_cell_measurement_theta_min      4.3910
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6222
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.085
_diffrn_reflns_theta_min         4.413
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00 -38.00   1.00    1.10    --  -33.50 -57.00  30.00   26
  2  ω    -71.00   2.00   1.00    1.10    --  -33.50  19.00 150.00   73
  3  ω    -14.00  21.00   1.00    1.10    --  -33.50  37.00-150.00   35
  4  ω     43.00  77.00   1.00    1.10    --   36.47 -99.00 -60.00   34
  5  ω     24.00  50.00   1.00    1.10    --   36.47 -57.00 -60.00   26
  6  ω    -31.00  -5.00   1.00    1.10    --   36.47 -57.00 -60.00   26
  7  ω    108.00 145.00   1.00    7.00    --  108.00 111.00  30.00   37
  8  ω    148.00 177.00   1.00    7.00    --  108.00  15.00-150.00   29
  9  ω     89.00 160.00   1.00    7.00    --  108.00  45.00   0.00   71
 10  ω     75.00 101.00   1.00    7.00    --  108.00  15.00-150.00   26
 11  ω    138.00 176.00   1.00    7.00    --  108.00 111.00 120.00   38
 12  ω    102.00 127.00   1.00    7.00    --  108.00 111.00 120.00   25
 13  ω     47.00 109.00   1.00    7.00    --  108.00 -94.00 -90.00   62
 14  ω    100.00 170.00   1.00    7.00    --  108.00 111.00-120.00   70
 15  ω    -57.00 -29.00   1.00    4.00    --  -33.50  77.00  60.00   28
 16  ω    -67.00 -41.00   1.00    4.00    --  -33.50 178.00   0.00   26
 17  ω    -93.00 -68.00   1.00    4.00    --  -33.50 -57.00-150.00   25
 18  ω     57.00  82.00   1.00    4.00    --   36.47 178.00-120.00   25
 19  ω     14.00  41.00   1.00    4.00    --   36.47 -37.00 -60.00   27
 20  ω     85.00 124.00   1.00    5.00    --  108.00 -30.00 -60.00   39
 21  ω     38.00  68.00   1.00    5.00    --  108.00 -30.00 -60.00   30
 22  ω     60.00  86.00   1.00    5.00    --  108.00 -94.00  60.00   26
 23  ω    108.00 135.00   1.00    5.00    --  108.00 111.00   0.00   27
 24  ω    111.00 177.00   1.00    5.00    --  108.00 111.00 150.00   66
 25  ω     11.00  36.00   1.00    4.00    --  -33.50  77.00-180.00   25
 26  ω     11.00  36.00   1.00    4.00    --  -33.50  77.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0284934000
_diffrn_orient_matrix_UB_12      0.1048715000
_diffrn_orient_matrix_UB_13      0.0261786000
_diffrn_orient_matrix_UB_21      0.0242195000
_diffrn_orient_matrix_UB_22      -0.0280847000
_diffrn_orient_matrix_UB_23      0.1038668000
_diffrn_orient_matrix_UB_31      0.2038412000
_diffrn_orient_matrix_UB_32      -0.0112127000
_diffrn_orient_matrix_UB_33      -0.0158923000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.706
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                2346
_reflns_number_total             2815
_reflns_odcompleteness_completeness 99.87
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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         0.146
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 804 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.021
_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)+(0.0666P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1301
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C2(H2A), C1(H1), C4(H4), C13(H13), C14(H14), C15(H15), C16(H16)
2.c Fitted hexagon refined as free rotating group:
 C3(C2,C1,C6,C5,C4)
2.d 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 1.0810(3) 0.3329(3) 0.2013(2) 0.0745(9) Uani 1 1 d . . . . .
N1 N 0.8076(4) 0.4059(2) 0.2228(2) 0.0492(7) Uani 1 1 d . . . . .
N2 N 0.3731(4) 0.3433(2) 0.3337(2) 0.0457(6) Uani 1 1 d . . . . .
H2 H 0.2963 0.3206 0.2946 0.055 Uiso 1 1 calc R . . . .
C3 C 0.5286(3) 0.14901(18) 0.0803(2) 0.0727(12) Uani 1 1 d . . . . .
H3 H 0.4374 0.1107 0.0566 0.087 Uiso 1 1 calc R . . . .
C2 C 0.7074(4) 0.12278(15) 0.0688(2) 0.0742(12) Uani 1 1 d G . . . .
H2A H 0.7359 0.0669 0.0375 0.089 Uiso 1 1 calc R . . . .
C1 C 0.8436(3) 0.18008(18) 0.10405(19) 0.0642(10) Uani 1 1 d G . . . .
H1 H 0.9633 0.1625 0.0964 0.077 Uiso 1 1 calc R . . . .
C6 C 0.8011(2) 0.26360(16) 0.15082(16) 0.0482(8) Uani 1 1 d G . . . .
C5 C 0.6222(3) 0.28983(14) 0.16230(15) 0.0463(7) Uani 1 1 d G . . . .
C4 C 0.4860(2) 0.23253(18) 0.12702(19) 0.0600(9) Uani 1 1 d G . . . .
H4 H 0.3663 0.2501 0.1347 0.072 Uiso 1 1 calc R . . . .
C7 C 0.9168(5) 0.3348(3) 0.1931(2) 0.0540(9) Uani 1 1 d . . . . .
C8 C 0.6129(4) 0.3839(2) 0.2126(2) 0.0444(7) Uani 1 1 d . . . . .
C9 C 0.5395(4) 0.3794(2) 0.3114(2) 0.0426(7) Uani 1 1 d . . . . .
C10 C 0.6255(4) 0.4098(2) 0.3899(2) 0.0434(7) Uani 1 1 d . . . . .
C11 C 0.5071(5) 0.3921(2) 0.4672(2) 0.0447(7) Uani 1 1 d . . . . .
C12 C 0.3510(5) 0.3500(2) 0.4293(2) 0.0454(7) Uani 1 1 d . . . . .
C13 C 0.2070(5) 0.3207(3) 0.4856(3) 0.0530(8) Uani 1 1 d . . . . .
H13 H 0.1049 0.2932 0.4595 0.064 Uiso 1 1 calc R . . . .
C14 C 0.2228(6) 0.3341(3) 0.5811(3) 0.0613(10) Uani 1 1 d . . . . .
H14 H 0.1297 0.3148 0.6204 0.074 Uiso 1 1 calc R . . . .
C15 C 0.3751(6) 0.3759(3) 0.6201(3) 0.0657(10) Uani 1 1 d . . . . .
H15 H 0.3811 0.3843 0.6849 0.079 Uiso 1 1 calc R . . . .
C16 C 0.5182(6) 0.4054(3) 0.5645(3) 0.0573(9) Uani 1 1 d . . . . .
H16 H 0.6190 0.4335 0.5914 0.069 Uiso 1 1 calc R . . . .
C17 C 0.8117(5) 0.4497(3) 0.3896(3) 0.0542(9) Uani 1 1 d . . . . .
H17A H 0.8954 0.4028 0.4135 0.065 Uiso 1 1 calc R . . . .
H17B H 0.8169 0.5048 0.4303 0.065 Uiso 1 1 calc R . . . .
C18 C 0.8648(5) 0.4777(3) 0.2902(3) 0.0598(9) Uani 1 1 d . . . . .
H18A H 0.8097 0.5380 0.2744 0.072 Uiso 1 1 calc R . . . .
H18B H 0.9943 0.4853 0.2867 0.072 Uiso 1 1 calc R . . . .
C19 C 0.5149(6) 0.4582(3) 0.1540(3) 0.0595(9) Uani 1 1 d . . . . .
H19A H 0.5244 0.5188 0.1842 0.089 Uiso 1 1 calc GR . . . .
H19B H 0.3904 0.4410 0.1484 0.089 Uiso 1 1 calc GR . . . .
H19C H 0.5681 0.4614 0.0926 0.089 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 1.227(4) . ?
N1 C7 1.359(5) . ?
N1 C8 1.488(4) . ?
N1 C18 1.458(5) . ?
N2 H2 0.8600 . ?
N2 C9 1.375(4) . ?
N2 C12 1.373(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C3 C4 1.3900 . ?
C2 H2A 0.9300 . ?
C2 C1 1.3900 . ?
C1 H1 0.9300 . ?
C1 C6 1.3900 . ?
C6 C5 1.3900 . ?
C6 C7 1.453(4) . ?
C5 C4 1.3900 . ?
C5 C8 1.510(4) . ?
C4 H4 0.9300 . ?
C8 C9 1.509(5) . ?
C8 C19 1.524(5) . ?
C9 C10 1.356(5) . ?
C10 C11 1.431(5) . ?
C10 C17 1.495(5) . ?
C11 C12 1.411(5) . ?
C11 C16 1.400(5) . ?
C12 C13 1.399(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(6) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.521(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
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
C7 N1 C8 113.4(3) . . ?
C7 N1 C18 122.9(3) . . ?
C18 N1 C8 119.6(3) . . ?
C9 N2 H2 125.9 . . ?
C12 N2 H2 125.9 . . ?
C12 N2 C9 108.1(3) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C3 C2 C1 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C1 H1 120.0 . . ?
C2 C1 C6 120.0 . . ?
C6 C1 H1 120.0 . . ?
C1 C6 C7 130.5(2) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 109.5(2) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 109.51(18) . . ?
C4 C5 C8 130.46(18) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
O1 C7 N1 125.5(4) . . ?
O1 C7 C6 127.9(4) . . ?
N1 C7 C6 106.6(3) . . ?
N1 C8 C5 100.7(2) . . ?
N1 C8 C9 105.6(3) . . ?
N1 C8 C19 112.0(3) . . ?
C5 C8 C19 111.6(3) . . ?
C9 C8 C5 114.9(3) . . ?
C9 C8 C19 111.4(3) . . ?
N2 C9 C8 123.8(3) . . ?
C10 C9 N2 110.6(3) . . ?
C10 C9 C8 125.7(3) . . ?
C9 C10 C11 106.7(3) . . ?
C9 C10 C17 123.6(3) . . ?
C11 C10 C17 129.6(3) . . ?
C12 C11 C10 106.6(3) . . ?
C16 C11 C10 134.5(3) . . ?
C16 C11 C12 118.9(3) . . ?
N2 C12 C11 108.0(3) . . ?
N2 C12 C13 129.7(3) . . ?
C13 C12 C11 122.4(3) . . ?
C12 C13 H13 121.3 . . ?
C14 C13 C12 117.3(4) . . ?
C14 C13 H13 121.3 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(4) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.6(4) . . ?
C16 C15 H15 119.2 . . ?
C11 C16 H16 120.8 . . ?
C15 C16 C11 118.5(4) . . ?
C15 C16 H16 120.8 . . ?
C10 C17 H17A 109.7 . . ?
C10 C17 H17B 109.7 . . ?
C10 C17 C18 109.9(3) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
N1 C18 C17 110.8(3) . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C8 C19 H19A 109.5 . . ?
C8 C19 H19B 109.5 . . ?
C8 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O1 0.86 2.09 2.879(4) 152.9 1_455

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
N1 C8 C9 N2 -167.2(3) . . . . ?
N1 C8 C9 C10 13.0(4) . . . . ?
N2 C9 C10 C11 0.1(4) . . . . ?
N2 C9 C10 C17 177.8(3) . . . . ?
N2 C12 C13 C14 178.3(4) . . . . ?
C3 C2 C1 C6 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C1 C6 C7 -179.6(3) . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C1 C6 C5 C8 -178.4(2) . . . . ?
C1 C6 C7 O1 -4.9(6) . . . . ?
C1 C6 C7 N1 175.1(2) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C6 C5 C8 N1 2.2(3) . . . . ?
C6 C5 C8 C9 -110.8(3) . . . . ?
C6 C5 C8 C19 121.1(3) . . . . ?
C5 C6 C7 O1 175.4(4) . . . . ?
C5 C6 C7 N1 -4.5(3) . . . . ?
C5 C8 C9 N2 -57.2(4) . . . . ?
C5 C8 C9 C10 123.0(3) . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C4 C5 C8 N1 -176.1(2) . . . . ?
C4 C5 C8 C9 71.0(3) . . . . ?
C4 C5 C8 C19 -57.1(4) . . . . ?
C7 N1 C8 C5 -5.2(3) . . . . ?
C7 N1 C8 C9 114.6(3) . . . . ?
C7 N1 C8 C19 -123.9(3) . . . . ?
C7 N1 C18 C17 -94.4(4) . . . . ?
C7 C6 C5 C4 179.7(2) . . . . ?
C7 C6 C5 C8 1.3(3) . . . . ?
C8 N1 C7 O1 -173.7(4) . . . . ?
C8 N1 C7 C6 6.2(4) . . . . ?
C8 N1 C18 C17 61.2(4) . . . . ?
C8 C5 C4 C3 178.1(3) . . . . ?
C8 C9 C10 C11 180.0(3) . . . . ?
C8 C9 C10 C17 -2.3(5) . . . . ?
C9 N2 C12 C11 0.5(4) . . . . ?
C9 N2 C12 C13 -178.1(3) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C9 C10 C11 C16 178.6(4) . . . . ?
C9 C10 C17 C18 16.7(5) . . . . ?
C10 C11 C12 N2 -0.4(4) . . . . ?
C10 C11 C12 C13 178.3(3) . . . . ?
C10 C11 C16 C15 -177.7(4) . . . . ?
C10 C17 C18 N1 -42.2(4) . . . . ?
C11 C10 C17 C18 -166.1(3) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C12 N2 C9 C8 179.8(3) . . . . ?
C12 N2 C9 C10 -0.4(4) . . . . ?
C12 C11 C16 C15 0.6(5) . . . . ?
C12 C13 C14 C15 0.5(6) . . . . ?
C13 C14 C15 C16 -0.4(7) . . . . ?
C14 C15 C16 C11 -0.2(6) . . . . ?
C16 C11 C12 N2 -179.1(3) . . . . ?
C16 C11 C12 C13 -0.4(5) . . . . ?
C17 C10 C11 C12 -177.3(3) . . . . ?
C17 C10 C11 C16 1.1(6) . . . . ?
C18 N1 C7 O1 -16.7(6) . . . . ?
C18 N1 C7 C6 163.2(3) . . . . ?
C18 N1 C8 C5 -163.1(3) . . . . ?
C18 N1 C8 C9 -43.2(4) . . . . ?
C18 N1 C8 C19 78.3(4) . . . . ?
C19 C8 C9 N2 71.0(4) . . . . ?
C19 C8 C9 C10 -108.9(4) . . . . ?

_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 1.094
_oxdiff_exptl_absorpt_empirical_full_min 0.911
