# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_akp-a-6171_auto
_database_code_depnum_ccdc_archive 'CCDC 2343787'
loop_
_audit_author_name
_audit_author_address
'Aditi Arora'
;University of Delhi
India
;
_audit_update_record             
;
2024-03-27 deposited with the CCDC.	2024-05-17 downloaded from the CCDC.
;
_audit_creation_date             2023-12-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
4-(azidomethyl)-N9-phenyl-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one
_chemical_formula_moiety         'C18 H14 N4 O3'
_chemical_formula_sum            'C18 H14 N4 O3'
_chemical_formula_weight         334.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O H'
_chemical_oxdiff_usercomment     02.12.2022
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'

_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                   13.1867(6)
_cell_length_b                   14.9870(6)
_cell_length_c                   8.0323(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.777(4)
_cell_angle_gamma                90
_cell_volume                     1568.83(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8289
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3060
_cell_measurement_theta_min      3.2960
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.69a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_preparation       
'Slow evaporation in methaol and chloroform mixture'
_exptl_crystal_recrystallization_method Evaporation
_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  0.0372
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18230
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.046
_diffrn_reflns_theta_min         3.136
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  27.00   0.50   10.47    --   -5.68 -99.00   0.00  100
  2  ω    -23.00  27.00   0.50   10.47    --   -5.68 -99.00 -30.00  100
  3  ω    -28.00  67.00   0.50   10.47    --   -5.68  77.00 -30.00  190
  4  ω    -23.00  38.00   0.50   10.47    --    5.83 -99.00-180.00  122
  5  ω    -81.00  -5.00   0.50   10.47    --   -5.68 -19.00-120.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0421740000
_diffrn_orient_matrix_UB_12      0.0228589000
_diffrn_orient_matrix_UB_13      -0.0466832000
_diffrn_orient_matrix_UB_21      -0.0297594000
_diffrn_orient_matrix_UB_22      -0.0395313000
_diffrn_orient_matrix_UB_23      -0.0030844000
_diffrn_orient_matrix_UB_31      -0.0172858000
_diffrn_orient_matrix_UB_32      0.0124049000
_diffrn_orient_matrix_UB_33      0.0761358000
_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              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2829
_reflns_number_total             4134
_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 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.073
_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)+(0.0573P)²+0.1447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1229
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C16(H16), C6(H6), C12(H12), C15(H15), C14(H14), C13(H13)
;
_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
O1 O 0.61286(7) 0.63871(6) 0.10589(11) 0.0389(2) Uani 1 1 d . . . . .
O2 O 0.55975(8) 0.75268(6) -0.05758(14) 0.0517(3) Uani 1 1 d . . . . .
O3 O 0.74320(8) 0.39976(6) 0.46516(13) 0.0483(3) Uani 1 1 d . . . . .
N1 N 0.85452(8) 0.52367(7) 0.43490(14) 0.0404(3) Uani 1 1 d . . . . .
C4 C 0.49333(10) 0.53567(8) 0.20292(15) 0.0361(3) Uani 1 1 d . . . . .
C9 C 0.59334(10) 0.56449(8) 0.19725(15) 0.0347(3) Uani 1 1 d . . . . .
N2 N 0.22371(10) 0.61503(11) 0.02841(19) 0.0639(4) Uani 1 1 d . . . . .
C17 C 0.85128(9) 0.56869(8) 0.59098(16) 0.0367(3) Uani 1 1 d . . . . .
C7 C 0.66378(11) 0.44544(8) 0.37307(16) 0.0391(3) Uani 1 1 d . . . . .
C2 C 0.43077(10) 0.66168(9) 0.03067(17) 0.0415(3) Uani 1 1 d . . . . .
H2 H 0.376539 0.695765 -0.023151 0.050 Uiso 1 1 calc R U . . .
C1 C 0.53460(10) 0.68919(8) 0.01979(17) 0.0396(3) Uani 1 1 d . . . . .
C3 C 0.41002(10) 0.58838(9) 0.11611(16) 0.0387(3) Uani 1 1 d . . . . .
C8 C 0.67965(10) 0.52187(8) 0.28230(16) 0.0368(3) Uani 1 1 d . . . . .
C5 C 0.48189(11) 0.45798(9) 0.29609(17) 0.0416(3) Uani 1 1 d . . . . .
H5 H 0.416356 0.436248 0.301005 0.050 Uiso 1 1 calc R U . . .
N3 N 0.17872(12) 0.66565(11) 0.1103(2) 0.0709(4) Uani 1 1 d . . . . .
C16 C 0.77788(10) 0.63299(9) 0.61139(18) 0.0414(3) Uani 1 1 d . . . . .
H16 H 0.726305 0.646479 0.522518 0.050 Uiso 1 1 calc R U . . .
C6 C 0.56490(11) 0.41366(9) 0.37964(17) 0.0431(3) Uani 1 1 d . . . . .
H6 H 0.555597 0.362402 0.440800 0.052 Uiso 1 1 calc R U . . .
C10 C 0.78717(10) 0.55776(9) 0.28687(17) 0.0412(3) Uani 1 1 d . . . . .
H10A H 0.813465 0.539925 0.185493 0.049 Uiso 1 1 calc R U . . .
H10B H 0.785878 0.622441 0.290550 0.049 Uiso 1 1 calc R U . . .
C12 C 0.92673(11) 0.54918(10) 0.72735(18) 0.0460(3) Uani 1 1 d . . . . .
H12 H 0.975477 0.505556 0.716667 0.055 Uiso 1 1 calc R U . . .
C15 C 0.78172(12) 0.67683(9) 0.7640(2) 0.0494(4) Uani 1 1 d . . . . .
H15 H 0.732300 0.719544 0.776674 0.059 Uiso 1 1 calc R U . . .
C11 C 0.84536(11) 0.42860(10) 0.43935(19) 0.0470(3) Uani 1 1 d . . . . .
H11A H 0.895639 0.405244 0.529598 0.056 Uiso 1 1 calc R U . . .
H11B H 0.860426 0.404007 0.334129 0.056 Uiso 1 1 calc R U . . .
C18 C 0.30206(11) 0.55925(11) 0.12838(19) 0.0488(4) Uani 1 1 d . . . . .
H18A H 0.293090 0.497935 0.090299 0.059 Uiso 1 1 calc R U . . .
H18B H 0.292041 0.561125 0.245477 0.059 Uiso 1 1 calc R U . . .
C14 C 0.85736(14) 0.65826(11) 0.8972(2) 0.0562(4) Uani 1 1 d . . . . .
H14 H 0.859748 0.688551 0.998798 0.067 Uiso 1 1 calc R U . . .
C13 C 0.92973(13) 0.59399(11) 0.8780(2) 0.0552(4) Uani 1 1 d . . . . .
H13 H 0.981008 0.580796 0.967478 0.066 Uiso 1 1 calc R U . . .
N4 N 0.1299(2) 0.71308(15) 0.1726(4) 0.1236(8) 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
O1 C9 1.3783(14) . ?
O1 C1 1.3776(16) . ?
O2 C1 1.2102(15) . ?
O3 C7 1.3697(17) . ?
O3 C11 1.4595(17) . ?
N1 C17 1.4300(17) . ?
N1 C10 1.4634(17) . ?
N1 C11 1.4307(18) . ?
C4 C9 1.3951(18) . ?
C4 C3 1.4434(19) . ?
C4 C5 1.4045(18) . ?
C9 C8 1.3903(19) . ?
N2 N3 1.216(2) . ?
N2 C18 1.469(2) . ?
C17 C16 1.3931(18) . ?
C17 C12 1.394(2) . ?
C7 C8 1.3906(18) . ?
C7 C6 1.3967(19) . ?
C2 H2 0.9300 . ?
C2 C1 1.4452(19) . ?
C2 C3 1.3454(19) . ?
C3 C18 1.5066(19) . ?
C8 C10 1.5118(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.366(2) . ?
N3 N4 1.126(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.385(2) . ?
C6 H6 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.379(2) . ?
C15 H15 0.9300 . ?
C15 C14 1.375(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C13 1.381(2) . ?
C13 H13 0.9300 . ?

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
C1 O1 C9 121.60(10) . . ?
C7 O3 C11 114.93(10) . . ?
C17 N1 C10 116.87(11) . . ?
C17 N1 C11 115.72(11) . . ?
C11 N1 C10 108.96(11) . . ?
C9 C4 C3 117.93(11) . . ?
C9 C4 C5 116.94(12) . . ?
C5 C4 C3 125.13(12) . . ?
O1 C9 C4 121.44(12) . . ?
O1 C9 C8 115.28(11) . . ?
C8 C9 C4 123.28(11) . . ?
N3 N2 C18 114.81(15) . . ?
C16 C17 N1 122.94(12) . . ?
C16 C17 C12 118.56(13) . . ?
C12 C17 N1 118.47(11) . . ?
O3 C7 C8 122.07(12) . . ?
O3 C7 C6 116.77(11) . . ?
C8 C7 C6 121.11(13) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C3 C2 C1 122.14(13) . . ?
O1 C1 C2 117.20(11) . . ?
O2 C1 O1 116.53(12) . . ?
O2 C1 C2 126.27(13) . . ?
C4 C3 C18 117.84(12) . . ?
C2 C3 C4 119.62(12) . . ?
C2 C3 C18 122.53(13) . . ?
C9 C8 C7 117.30(12) . . ?
C9 C8 C10 122.88(11) . . ?
C7 C8 C10 119.74(12) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.45(12) . . ?
C6 C5 H5 119.3 . . ?
N4 N3 N2 173.2(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.01(14) . . ?
C15 C16 H16 120.0 . . ?
C7 C6 H6 120.1 . . ?
C5 C6 C7 119.89(12) . . ?
C5 C6 H6 120.1 . . ?
N1 C10 C8 110.25(10) . . ?
N1 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
C8 C10 H10A 109.6 . . ?
C8 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C17 C12 H12 119.7 . . ?
C13 C12 C17 120.59(13) . . ?
C13 C12 H12 119.7 . . ?
C16 C15 H15 119.4 . . ?
C14 C15 C16 121.11(14) . . ?
C14 C15 H15 119.4 . . ?
O3 C11 H11A 109.1 . . ?
O3 C11 H11B 109.1 . . ?
N1 C11 O3 112.44(11) . . ?
N1 C11 H11A 109.1 . . ?
N1 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N2 C18 C3 113.09(13) . . ?
N2 C18 H18A 109.0 . . ?
N2 C18 H18B 109.0 . . ?
C3 C18 H18A 109.0 . . ?
C3 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C15 C14 H14 120.5 . . ?
C15 C14 C13 119.05(14) . . ?
C13 C14 H14 120.5 . . ?
C12 C13 C14 120.67(15) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?

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 C8 C7 -178.57(10) . . . . ?
O1 C9 C8 C10 4.74(18) . . . . ?
O3 C7 C8 C9 -178.14(11) . . . . ?
O3 C7 C8 C10 -1.34(19) . . . . ?
O3 C7 C6 C5 177.49(11) . . . . ?
N1 C17 C16 C15 -177.23(12) . . . . ?
N1 C17 C12 C13 176.84(13) . . . . ?
C4 C9 C8 C7 1.77(19) . . . . ?
C4 C9 C8 C10 -174.92(11) . . . . ?
C4 C3 C18 N2 -177.09(12) . . . . ?
C4 C5 C6 C7 -0.1(2) . . . . ?
C9 O1 C1 O2 -179.51(11) . . . . ?
C9 O1 C1 C2 0.68(17) . . . . ?
C9 C4 C3 C2 1.31(18) . . . . ?
C9 C4 C3 C18 -177.52(11) . . . . ?
C9 C4 C5 C6 1.11(19) . . . . ?
C9 C8 C10 N1 156.33(12) . . . . ?
C17 N1 C10 C8 -81.71(14) . . . . ?
C17 N1 C11 O3 68.72(15) . . . . ?
C17 C16 C15 C14 0.2(2) . . . . ?
C17 C12 C13 C14 0.8(2) . . . . ?
C7 O3 C11 N1 43.14(16) . . . . ?
C7 C8 C10 N1 -20.28(17) . . . . ?
C2 C3 C18 N2 4.1(2) . . . . ?
C1 O1 C9 C4 1.78(17) . . . . ?
C1 O1 C9 C8 -177.88(11) . . . . ?
C1 C2 C3 C4 1.14(19) . . . . ?
C1 C2 C3 C18 179.91(12) . . . . ?
C3 C4 C9 O1 -2.77(17) . . . . ?
C3 C4 C9 C8 176.86(11) . . . . ?
C3 C4 C5 C6 -177.63(12) . . . . ?
C3 C2 C1 O1 -2.15(19) . . . . ?
C3 C2 C1 O2 178.06(13) . . . . ?
C8 C7 C6 C5 -0.1(2) . . . . ?
C5 C4 C9 O1 178.39(11) . . . . ?
C5 C4 C9 C8 -1.97(19) . . . . ?
C5 C4 C3 C2 -179.96(12) . . . . ?
C5 C4 C3 C18 1.21(19) . . . . ?
N3 N2 C18 C3 -106.26(16) . . . . ?
C16 C17 C12 C13 -1.3(2) . . . . ?
C16 C15 C14 C13 -0.7(2) . . . . ?
C6 C7 C8 C9 -0.70(19) . . . . ?
C6 C7 C8 C10 176.11(12) . . . . ?
C10 N1 C17 C16 9.62(17) . . . . ?
C10 N1 C17 C12 -168.47(12) . . . . ?
C10 N1 C11 O3 -65.38(14) . . . . ?
C12 C17 C16 C15 0.86(19) . . . . ?
C15 C14 C13 C12 0.3(2) . . . . ?
C11 O3 C7 C8 -9.33(18) . . . . ?
C11 O3 C7 C6 173.13(11) . . . . ?
C11 N1 C17 C16 -120.79(14) . . . . ?
C11 N1 C17 C12 61.12(16) . . . . ?
C11 N1 C10 C8 51.80(14) . . . . ?

_olex2_submission_original_sample_id AKP-A-6171
_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 1.652
_oxdiff_exptl_absorpt_empirical_full_min 0.597
