# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_2402-w6
_database_code_depnum_ccdc_archive 'CCDC 2405539'
_audit_update_record             
;
2024-11-26 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2024-07-31
_audit_creation_method           
;
Olex2 1.5-ac6-012
(compiled 2023.08.24 svn.re1ec1418 for Rigaku Oxford Diffraction, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H19 N3 O2'
_chemical_formula_sum            'C18 H19 N3 O2'
_chemical_formula_weight         309.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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                   10.3021(4)
_cell_length_b                   15.5649(4)
_cell_length_c                   10.7040(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.829(4)
_cell_angle_gamma                90
_cell_volume                     1531.64(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9397
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.3750
_cell_measurement_theta_min      4.7220
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20849
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.421
_diffrn_reflns_theta_min         4.810
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     54.00  80.00   0.50    0.11    --   61.90  15.00  90.00   52
  2  ω     85.00 111.00   0.50    0.11    --   75.66  19.00  52.18   52
  3  ω     56.00  82.00   0.50    0.11    --   61.90  15.00 -60.00   52
  4  ω     61.00  90.00   0.50    0.11    --   61.90  15.00-120.00   58
  5  ω     67.00  99.00   0.50    0.11    --   61.90  15.00-150.00   64
  6  ω     59.00  92.00   0.50    0.11    --   61.90  15.00-180.00   66
  7  ω     74.00 108.00   0.50    0.11    --   71.27  15.00 -90.00   68
  8  ω     72.00  98.00   0.50    0.11    --   71.27  15.00 -30.00   52
  9  ω     57.00  84.00   0.50    0.11    --   61.90  15.00 -30.00   54
 10  ω     67.00 112.00   0.50    0.11    --   74.14  15.00  30.00   90
 11  ω     65.00 101.00   0.50    0.11    --   61.90  15.00  60.00   72
 12  ω     72.00  98.00   0.50    0.11    --   74.14  15.00  90.00   52
 13  ω     60.00 102.00   0.50    0.11    --   61.90  15.00 120.00   84
 14  ω     70.00  97.00   0.50    0.11    --   74.14  15.00 150.00   54
 15  ω     70.00 100.00   0.50    0.11    --   74.14  15.00 120.00   60
 16  ω     67.00  92.00   0.50    0.11    --   74.14  15.00   0.00   50
 17  ω     60.00 102.00   0.50    0.11    --   61.90  15.00   0.00   84
 18  ω     75.00 114.00   0.50    0.11    --   74.14  15.00 -60.00   78
 19  ω     74.00 114.00   0.50    0.11    --   74.14  15.00-180.00   80
 20  ω     67.00  95.00   0.50    0.11    --   74.14  15.00-120.00   56
 21  ω     42.00  90.00   0.50    0.11    --   74.14-125.00 120.00   96
 22  ω     55.00  80.00   0.50    0.11    --   61.90-138.00  80.00   50
 23  ω     65.00  92.00   0.50    0.11    --   71.27-138.00  80.00   54
 24  ω     73.00  98.00   0.50    0.11    --   74.14-138.00  80.00   50
 25  ω     38.00  75.00   0.50    0.11    --   61.90-125.00  90.00   74
 26  ω     25.00  74.00   0.50    0.11    --   61.90-125.00 120.00   98
 27  ω     25.00  77.00   0.50    0.11    --   61.90-125.00  30.00  104
 28  ω     26.00  60.00   0.50    0.11    --   61.90-125.00 -60.00   68
 29  ω     34.00  61.00   0.50    0.11    --   71.27-132.00-102.00   54
 30  ω     26.00  77.00   0.50    0.11    --   61.90-125.00-180.00  102
 31  ω     47.00  72.00   0.50    0.11    --   74.14-132.00-102.00   50
 32  ω     36.00  86.00   0.50    0.11    --   71.27-125.00-150.00  100
 33  ω     26.00  82.00   0.50    0.11    --   61.90-132.00-102.00  112
 34  ω     56.00  81.00   0.50    0.11    --   71.27-125.00-180.00   50
 35  ω     60.00  86.00   0.50    0.11    --   71.27-125.00 -90.00   52
 36  ω     55.00  87.00   0.50    0.11    --   71.27-125.00-120.00   64
 37  ω     48.00  77.00   0.50    0.11    --   61.90-125.00 -30.00   58
 38  ω     57.00  83.00   0.50    0.11    --   71.27-125.00   0.00   52
 39  ω     25.00  60.00   0.50    0.11    --   61.90-125.00   0.00   70
 40  ω     44.00  90.00   0.50    0.11    --   74.14-125.00  30.00   92
 41  ω     52.00  86.00   0.50    0.11    --   71.27-125.00  90.00   68
 42  ω     46.00  71.00   0.50    0.11    --   74.14-125.00  90.00   50
 43  ω     54.00  89.00   0.50    0.11    --   74.14-125.00 -30.00   70
 44  ω     37.00  90.00   0.50    0.11    --   74.14-125.00 -60.00  106
 45  ω     53.00  90.00   0.50    0.11    --   74.14-125.00-120.00   74
 46  ω     64.00  89.00   0.50    0.11    --   74.14-125.00-180.00   50
 47  ω     65.00  90.00   0.50    0.11    --   74.14-125.00-150.00   50
 48  ω     53.00  90.00   0.50    0.11    --   74.14-125.00 -90.00   74
 49  ω     41.00  90.00   0.50    0.11    --   74.14-125.00   0.00   98
 50  ω     38.00  63.00   0.50    0.11    --   74.14-125.00  60.00   50
 51  ω     40.00  90.00   0.50    0.11    --   74.14-125.00 150.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0678780000
_diffrn_orient_matrix_UB_12      -0.0364747000
_diffrn_orient_matrix_UB_13      -0.0908361000
_diffrn_orient_matrix_UB_21      0.0226543000
_diffrn_orient_matrix_UB_22      0.0919965000
_diffrn_orient_matrix_UB_23      -0.0397815000
_diffrn_orient_matrix_UB_31      0.1514732000
_diffrn_orient_matrix_UB_32      0.0025362000
_diffrn_orient_matrix_UB_33      0.1272773000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2431
_reflns_number_total             2917
_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 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.121a 64-bit (release 24-04-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-012 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-012 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2917
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.061
_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)+(0.0953P)²+0.4043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1501
_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:
 C8(H8A,H8B), C11(H11A,H11B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C18(H18), C7(H7), C14(H14), C5(H5), C3(H3A), C15(H15), C4(H4),
 C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_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 0.81967(13) 0.65523(8) 1.01572(12) 0.0331(3) Uani 1 1 d . . . . .
O2 O 0.67119(13) 0.47661(9) 0.18122(12) 0.0371(3) Uani 1 1 d . . . . .
N3 N 0.62719(15) 0.53551(9) 0.35463(15) 0.0272(3) Uani 1 1 d . . . . .
N004 N 0.66830(15) 0.60028(9) 0.73395(14) 0.0275(3) Uani 1 1 d . . . . .
N1 N 0.62496(15) 0.59971(9) 0.59133(14) 0.0277(3) Uani 1 1 d . . . . .
C6 C 0.45231(18) 0.63957(10) 0.35429(17) 0.0268(4) Uani 1 1 d . . . . .
C1 C 0.50678(18) 0.58867(10) 0.27835(17) 0.0262(4) Uani 1 1 d . . . . .
C13 C 0.82487(18) 0.43444(10) 0.41536(17) 0.0270(4) Uani 1 1 d . . . . .
C2 C 0.43853(18) 0.59256(10) 0.13235(17) 0.0283(4) Uani 1 1 d . . . . .
H2 H 0.474467 0.558748 0.080832 0.034 Uiso 1 1 calc R U . . .
C12 C 0.70069(18) 0.48379(11) 0.30544(17) 0.0280(4) Uani 1 1 d . . . . .
C8 C 0.60463(18) 0.66461(11) 0.79004(17) 0.0290(4) Uani 1 1 d . . . . .
H8A H 0.497452 0.658487 0.744525 0.035 Uiso 1 1 calc R U . . .
H8B H 0.628523 0.723029 0.770126 0.035 Uiso 1 1 calc R U . . .
C18 C 0.92901(18) 0.40131(10) 0.37896(18) 0.0302(4) Uani 1 1 d . . . . .
H18 H 0.918761 0.410077 0.287120 0.036 Uiso 1 1 calc R U . . .
C7 C 0.51037(18) 0.64136(10) 0.50710(17) 0.0276(4) Uani 1 1 d . . . . .
H7 H 0.460919 0.675036 0.546251 0.033 Uiso 1 1 calc R U . . .
C14 C 0.83992(19) 0.41947(11) 0.54999(17) 0.0290(4) Uani 1 1 d . . . . .
H14 H 0.768525 0.440486 0.575399 0.035 Uiso 1 1 calc R U . . .
C5 C 0.33210(18) 0.69223(11) 0.27928(17) 0.0295(4) Uani 1 1 d . . . . .
H5 H 0.295243 0.726676 0.329345 0.035 Uiso 1 1 calc R U . . .
C11 C 0.82697(18) 0.59537(11) 0.81071(17) 0.0309(4) Uani 1 1 d . . . . .
H11A H 0.870382 0.648025 0.793504 0.037 Uiso 1 1 calc R U . . .
H11B H 0.862132 0.545496 0.777166 0.037 Uiso 1 1 calc R U . . .
C3 C 0.31900(19) 0.64517(11) 0.06179(17) 0.0297(4) Uani 1 1 d . . . . .
H3A H 0.273456 0.646538 -0.037635 0.036 Uiso 1 1 calc R U . . .
C15 C 0.95849(19) 0.37413(11) 0.64653(18) 0.0319(4) Uani 1 1 d . . . . .
H15 H 0.968441 0.364418 0.738055 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6645(2) 0.65224(12) 0.94697(18) 0.0320(4) Uani 1 1 d . . . . .
C4 C 0.26474(19) 0.69592(11) 0.13409(17) 0.0307(4) Uani 1 1 d . . . . .
H4 H 0.183330 0.732364 0.085314 0.037 Uiso 1 1 calc R U . . .
C16 C 1.06250(19) 0.34294(11) 0.60996(19) 0.0330(4) Uani 1 1 d . . . . .
H16 H 1.144522 0.312708 0.676939 0.040 Uiso 1 1 calc R U . . .
C17 C 1.04726(19) 0.35572(11) 0.47556(19) 0.0323(4) Uani 1 1 d . . . . .
H17 H 1.117679 0.333282 0.449982 0.039 Uiso 1 1 calc R U . . .
C10 C 0.8739(2) 0.58609(12) 0.96634(18) 0.0330(4) Uani 1 1 d . . . . .
H10A H 0.836905 0.531074 0.984145 0.040 Uiso 1 1 calc R U . . .
H10B H 0.981393 0.585096 1.017792 0.040 Uiso 1 1 calc R U . . .
H9A H 0.630(2) 0.5961(13) 0.968(2) 0.034(5) Uiso 1 1 d . . . . .
H9B H 0.632(2) 0.7004(13) 0.986(2) 0.035(5) Uiso 1 1 d . . . . .
H3 H 0.665(2) 0.5406(14) 0.444(3) 0.046(6) Uiso 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 1.427(2) . ?
O1 C10 1.420(2) . ?
O2 C12 1.2280(19) . ?
N3 C1 1.406(2) . ?
N3 C12 1.363(2) . ?
N3 H3 0.86(2) . ?
N004 N1 1.3837(18) . ?
N004 C8 1.466(2) . ?
N004 C11 1.463(2) . ?
N1 C7 1.291(2) . ?
C6 C1 1.419(2) . ?
C6 C7 1.467(2) . ?
C6 C5 1.397(2) . ?
C1 C2 1.396(2) . ?
C13 C12 1.501(2) . ?
C13 C18 1.395(2) . ?
C13 C14 1.398(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.518(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.386(2) . ?
C7 H7 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.385(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.388(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.518(2) . ?
C3 H3A 0.9500 . ?
C3 C4 1.388(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(2) . ?
C9 H9A 1.01(2) . ?
C9 H9B 0.99(2) . ?
C4 H4 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.389(2) . ?
C17 H17 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?

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 O1 C9 108.69(13) . . ?
C1 N3 H3 115.2(15) . . ?
C12 N3 C1 128.43(14) . . ?
C12 N3 H3 116.0(15) . . ?
N1 N004 C8 118.37(13) . . ?
N1 N004 C11 109.98(12) . . ?
C11 N004 C8 113.50(13) . . ?
C7 N1 N004 120.35(13) . . ?
C1 C6 C7 125.57(15) . . ?
C5 C6 C1 118.37(15) . . ?
C5 C6 C7 116.06(14) . . ?
N3 C1 C6 117.98(14) . . ?
C2 C1 N3 122.85(14) . . ?
C2 C1 C6 119.17(15) . . ?
C18 C13 C12 117.46(14) . . ?
C18 C13 C14 119.01(16) . . ?
C14 C13 C12 123.52(15) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.72(15) . . ?
C3 C2 H2 119.6 . . ?
O2 C12 N3 124.25(16) . . ?
O2 C12 C13 120.60(15) . . ?
N3 C12 C13 115.15(14) . . ?
N004 C8 H8A 109.8 . . ?
N004 C8 H8B 109.8 . . ?
N004 C8 C9 109.46(13) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.59(16) . . ?
C17 C18 H18 119.7 . . ?
N1 C7 C6 123.61(14) . . ?
N1 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.28(15) . . ?
C15 C14 H14 119.9 . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.22(15) . . ?
C4 C5 H5 118.9 . . ?
N004 C11 H11A 109.6 . . ?
N004 C11 H11B 109.6 . . ?
N004 C11 C10 110.05(14) . . ?
H11A C11 H11B 108.2 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C2 C3 H3A 119.5 . . ?
C2 C3 C4 121.01(15) . . ?
C4 C3 H3A 119.5 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.16(16) . . ?
C16 C15 H15 119.9 . . ?
O1 C9 C8 111.58(14) . . ?
O1 C9 H9A 109.9(11) . . ?
O1 C9 H9B 105.9(11) . . ?
C8 C9 H9A 110.6(11) . . ?
C8 C9 H9B 109.1(11) . . ?
H9A C9 H9B 109.7(16) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.50(15) . . ?
C3 C4 H4 120.8 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.17(16) . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 119.77(16) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
O1 C10 C11 110.66(14) . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?

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
N3 C1 C2 C3 179.18(15) . . . . ?
N004 N1 C7 C6 -176.05(14) . . . . ?
N004 C8 C9 O1 55.78(18) . . . . ?
N004 C11 C10 O1 -56.99(19) . . . . ?
N1 N004 C8 C9 178.69(13) . . . . ?
N1 N004 C11 C10 -173.80(13) . . . . ?
C6 C1 C2 C3 -0.1(2) . . . . ?
C6 C5 C4 C3 0.2(3) . . . . ?
C1 N3 C12 O2 0.7(3) . . . . ?
C1 N3 C12 C13 -179.60(14) . . . . ?
C1 C6 C7 N1 4.3(3) . . . . ?
C1 C6 C5 C4 0.3(2) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C13 C18 C17 C16 -0.1(3) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C12 N3 C1 C6 -177.50(15) . . . . ?
C12 N3 C1 C2 3.2(3) . . . . ?
C12 C13 C18 C17 179.44(15) . . . . ?
C12 C13 C14 C15 -179.27(15) . . . . ?
C8 N004 N1 C7 -14.7(2) . . . . ?
C8 N004 C11 C10 51.03(18) . . . . ?
C18 C13 C12 O2 18.3(2) . . . . ?
C18 C13 C12 N3 -161.44(15) . . . . ?
C18 C13 C14 C15 1.5(2) . . . . ?
C7 C6 C1 N3 -0.4(2) . . . . ?
C7 C6 C1 C2 178.88(15) . . . . ?
C7 C6 C5 C4 -179.01(15) . . . . ?
C14 C13 C12 O2 -160.93(16) . . . . ?
C14 C13 C12 N3 19.3(2) . . . . ?
C14 C13 C18 C17 -1.3(2) . . . . ?
C14 C15 C16 C17 -1.1(3) . . . . ?
C5 C6 C1 N3 -179.63(14) . . . . ?
C5 C6 C1 C2 -0.3(2) . . . . ?
C5 C6 C7 N1 -176.53(15) . . . . ?
C11 N004 N1 C7 -147.46(15) . . . . ?
C11 N004 C8 C9 -50.15(18) . . . . ?
C15 C16 C17 C18 1.3(3) . . . . ?
C9 O1 C10 C11 62.92(18) . . . . ?
C10 O1 C9 C8 -62.85(18) . . . . ?


_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 2.001
_oxdiff_exptl_absorpt_empirical_full_min 0.423
