# 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_qd-20200612
_database_code_depnum_ccdc_archive 'CCDC 2093224'
loop_
_audit_author_name
_audit_author_address
'compound a'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2021-06-30 deposited with the CCDC.	2021-09-23 downloaded from the CCDC.
;
_audit_creation_date             2020-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 N'
_chemical_formula_sum            'C23 H19 N'
_chemical_formula_weight         309.39
_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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.6891(3)
_cell_length_b                   9.2638(3)
_cell_length_c                   16.4313(7)
_cell_angle_alpha                80.323(3)
_cell_angle_beta                 86.098(4)
_cell_angle_gamma                86.590(4)
_cell_volume                     850.66(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4080
_cell_measurement_temperature    295.39(10)
_cell_measurement_theta_max      71.1070
_cell_measurement_theta_min      4.8500
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59102
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_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 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8306
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.555
_diffrn_reflns_theta_min         4.848
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.39(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00  -4.00   1.00    1.00    --  -35.62 128.00 -26.00   87
  2  ω    -99.00 -11.00   1.00    1.00    --  -35.62 142.00 144.00   88
  3  ω     26.00  91.00   1.00    1.00    --   35.62-128.00-100.00   65
  4  ω     93.00 176.00   1.00    1.57    --  107.12 128.00 -26.00   83
  5  ω     39.00 130.00   1.00    1.57    --  107.12-142.00  88.00   91
  6  ω     84.00 175.00   1.00    1.57    --  107.12 142.00 144.00   91
  7  ω     38.00 120.00   1.00    1.57    --  107.12-128.00-100.00   82
  8  ω   -103.00 -19.00   1.00    1.00    --  -35.62 -57.00  60.00   84
  9  ω   -107.00  -6.00   1.00    1.00    --  -35.62 -19.00  60.00  101
 10  ω   -108.00 -35.00   1.00    1.00    --  -35.62-178.00  60.00   73
 11  ω   -108.00 -35.00   1.00    1.00    --  -35.62-178.00 -60.00   73
 12  ω     19.00 103.00   1.00    1.00    --   35.62  57.00 -60.00   84
 13  ω     33.00  99.00   1.00    1.00    --   35.62-142.00  88.00   66
 14  ω      9.00 103.00   1.00    1.00    --   35.62  77.00   0.00   94
 15  ω     38.00 110.00   1.00    1.57    --  107.12 -95.00  90.00   72
 16  ω     90.00 176.00   1.00    1.57    --  107.12  45.00 -60.00   86
 17  ω     40.00 125.00   1.00    1.57    --  107.12 -61.00 -60.00   85
 18  ω     39.00 125.00   1.00    1.57    --  107.12 -45.00 150.00   86
 19  ω     69.00 178.00   1.00    1.57    --  107.12  15.00 120.00  109
 20  ω     40.00 134.00   1.00    1.57    --  107.12 -77.00-120.00   94
 21  ω     37.00 129.00   1.00    1.57    --  107.12 -30.00  60.00   92
 22  ω    140.00 167.00   1.00    1.57    --  107.12  77.00-150.00   27
 23  ω     58.00 124.00   1.00    1.57    --  107.12 -61.00-150.00   66
 24  ω     84.00 132.00   1.00    1.57    --  107.12  77.00-150.00   48
 25  ω     37.00  75.00   1.00    1.57    --  107.12-111.00   0.00   38
 26  ω     91.00 146.00   1.00    1.57    --  107.12  45.00   0.00   55
 27  ω     40.00 118.00   1.00    1.57    --  107.12 -61.00  60.00   78
 28  ω    104.00 130.00   1.00    1.57    --  107.12 111.00  30.00   26
;
_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      0.2328640000
_diffrn_orient_matrix_UB_12      0.0084844000
_diffrn_orient_matrix_UB_13      0.0412579000
_diffrn_orient_matrix_UB_21      0.1323445000
_diffrn_orient_matrix_UB_22      0.0259219000
_diffrn_orient_matrix_UB_23      -0.0857540000
_diffrn_orient_matrix_UB_31      -0.0458868000
_diffrn_orient_matrix_UB_32      0.1666851000
_diffrn_orient_matrix_UB_33      -0.0046665000
_diffrn_oxdiff_digest_frames     
;
01c0ff392802b6d5be405b614e855456cb00052bf35
;
_diffrn_oxdiff_digest_hkl        
;
015bdda06e223c746379c1cf42bfb994e4296d
;
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2665
_reflns_number_total             3235
_reflns_odcompleteness_completeness 99.74
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.135
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.0125(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3235
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.048
_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)+(0.0859P)²+0.0687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1552
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N1-C11 \\sim N1A-C11
 with sigma of 0.02
 N1-C14 \\sim N1A-C14A
 with sigma of 0.02
 C13-C14 \\sim C13-C14A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15
 with sigma of 0.02
 N1-C13 \\sim N1A-C13
 with sigma of 0.04
 N1-C15 \\sim N1A-C15
 with sigma of 0.04
 C11-C14 \\sim C11-C14A
 with sigma of 0.04
 C18-C17 \\sim C18-C17A
 with sigma of 0.02
 C17-C16 \\sim C17A-C16A
 with sigma of 0.02
 C16-C15 \\sim C16A-C15A
 with sigma of 0.02
 C14-C15 \\sim C14-C15A
 with sigma of 0.02
 C15-C14A \\sim C15A-C14A
 with sigma of 0.02
 C18-C16 \\sim C18-C16A
 with sigma of 0.04
 C17-C15 \\sim C17A-C15A
 with sigma of 0.04
 C16-C14 \\sim C16A-C14
 with sigma of 0.04
 C16-C14A \\sim C16A-C14A
 with sigma of 0.04
3. Others
 Sof(N1A)=Sof(C14A)=Sof(H14A)=1-FVAR(1)
 Sof(N1)=Sof(C14)=Sof(H14)=FVAR(1)
 Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(C17A)=1-FVAR(2)
 Sof(C17)=Sof(C16)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C14(H14), C14A(H14A)
4.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C15(H15A,H15B), C15A(H15C,H15D)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C19(H19), C20(H20), C4(H4), C23(H23), C9(H9), C6(H6), C8(H8),
 C5(H5), C21(H21), C22(H22)
;
_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
C2 C 0.8600(2) 0.77756(14) 0.13165(9) 0.0486(3) Uani 1 1 d . . . . .
C1 C 0.6978(2) 0.74504(14) 0.20011(9) 0.0520(3) Uani 1 1 d . . . . .
H1 H 0.577010 0.683227 0.196912 0.062 Uiso 1 1 calc R . . . .
C10 C 0.7130(2) 0.80189(14) 0.27127(9) 0.0520(3) Uani 1 1 d . . . . .
C3 C 0.8440(3) 0.72365(16) 0.05653(9) 0.0577(4) Uani 1 1 d . . . . .
H3 H 0.718676 0.666779 0.050831 0.069 Uiso 1 1 calc R . . . .
C7 C 1.0498(2) 0.86736(14) 0.13768(9) 0.0512(3) Uani 1 1 d . . . . .
C18 C -0.1911(3) 0.70895(15) 0.71165(9) 0.0570(4) Uani 1 1 d D . . . .
C19 C -0.1300(3) 0.59225(16) 0.77267(11) 0.0630(4) Uani 1 1 d . . . . .
H19 H 0.013826 0.540522 0.767234 0.076 Uiso 1 1 calc R . . . .
C20 C -0.2797(3) 0.55259(17) 0.84086(11) 0.0662(4) Uani 1 1 d . . . . .
H20 H -0.236831 0.473980 0.881046 0.079 Uiso 1 1 calc R . . . .
N1 N 0.5557(8) 0.8245(5) 0.4089(2) 0.0643(9) Uani 0.669(9) 1 d D . P A 1
C4 C 1.0079(3) 0.75336(18) -0.00731(10) 0.0646(4) Uani 1 1 d . . . . .
H4 H 0.993075 0.717437 -0.056171 0.078 Uiso 1 1 calc R . . . .
C23 C -0.4079(3) 0.78389(17) 0.72227(11) 0.0660(4) Uani 1 1 d . . . . .
H23 H -0.453701 0.862310 0.682434 0.079 Uiso 1 1 calc R . . . .
C9 C 0.8964(3) 0.89799(16) 0.27473(10) 0.0606(4) Uani 1 1 d . . . . .
H9 H 0.904925 0.941135 0.321559 0.073 Uiso 1 1 calc R . . . .
C6 C 1.2187(3) 0.89373(17) 0.07054(10) 0.0611(4) Uani 1 1 d . . . . .
H6 H 1.345605 0.950403 0.074634 0.073 Uiso 1 1 calc R . . . .
C8 C 1.0590(3) 0.92764(17) 0.21081(10) 0.0614(4) Uani 1 1 d . . . . .
H8 H 1.179386 0.989073 0.215165 0.074 Uiso 1 1 calc R . . . .
C11 C 0.5487(3) 0.76256(16) 0.34343(10) 0.0622(4) Uani 1 1 d D . . . .
C5 C 1.1995(3) 0.83798(18) 0.00014(11) 0.0658(4) Uani 1 1 d . . . . .
H5 H 1.313328 0.855869 -0.043209 0.079 Uiso 1 1 calc R . . . .
C21 C -0.4912(3) 0.62776(17) 0.85011(11) 0.0702(5) Uani 1 1 d . . . . .
H21 H -0.591696 0.600597 0.896504 0.084 Uiso 1 1 calc R . . . .
C22 C -0.5543(3) 0.74274(18) 0.79108(12) 0.0736(5) Uani 1 1 d . . . . .
H22 H -0.698165 0.793867 0.797547 0.088 Uiso 1 1 calc R . . . .
C17 C -0.0483(14) 0.7626(10) 0.6374(5) 0.0604(16) Uani 0.671(10) 1 d D . P A 1
C12 C 0.3925(4) 0.63371(18) 0.35347(12) 0.0795(6) Uani 1 1 d . . . . .
H12A H 0.485404 0.542073 0.355513 0.095 Uiso 1 1 calc R . . . .
H12B H 0.286895 0.643490 0.308717 0.095 Uiso 1 1 calc R . . . .
C13 C 0.2572(4) 0.6420(2) 0.43520(13) 0.0824(6) Uani 1 1 d D . . . .
C16 C 0.0714(9) 0.8068(5) 0.5778(3) 0.0660(10) Uani 0.671(10) 1 d D . P A 1
C14 C 0.3943(8) 0.7523(4) 0.4748(2) 0.0636(10) Uani 0.669(9) 1 d D . P A 1
H14 H 0.484916 0.698540 0.519925 0.076 Uiso 0.669(9) 1 calc R . P A 1
C15 C 0.2265(10) 0.8668(4) 0.5075(3) 0.0745(13) Uani 0.671(10) 1 d D . P A 1
H15A H 0.318581 0.940965 0.523661 0.089 Uiso 0.671(10) 1 calc R . P A 1
H15B H 0.130487 0.914434 0.463126 0.089 Uiso 0.671(10) 1 calc R . P A 1
N1A N 0.4726(16) 0.8578(8) 0.3896(5) 0.0607(17) Uani 0.331(9) 1 d D . P A 2
C14A C 0.2811(16) 0.8032(8) 0.4480(4) 0.062(2) Uani 0.331(9) 1 d D . P A 2
H14A H 0.134273 0.861491 0.436146 0.075 Uiso 0.331(9) 1 calc R . P A 2
C15A C 0.3461(17) 0.8053(12) 0.5356(5) 0.073(3) Uani 0.329(10) 1 d D . P A 2
H15C H 0.481717 0.738455 0.547563 0.088 Uiso 0.329(10) 1 calc R . P A 2
H15D H 0.391539 0.903060 0.539586 0.088 Uiso 0.329(10) 1 calc R . P A 2
C16A C 0.1531(17) 0.7638(12) 0.5983(5) 0.066(2) Uani 0.329(10) 1 d D . P A 2
C17A C 0.001(3) 0.731(2) 0.6485(11) 0.064(4) Uani 0.329(10) 1 d D . P A 2
H13A H 0.258(4) 0.553(3) 0.4765(14) 0.106(7) Uiso 1 1 d . . . . .
H13B H 0.094(4) 0.663(3) 0.4295(14) 0.112(8) 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
C2 C1 1.4092(17) . ?
C2 C3 1.4175(19) . ?
C2 C7 1.4198(19) . ?
C1 C10 1.370(2) . ?
C10 C9 1.421(2) . ?
C10 C11 1.4686(19) . ?
C3 C4 1.3587(19) . ?
C7 C6 1.4120(19) . ?
C7 C8 1.413(2) . ?
C18 C19 1.390(2) . ?
C18 C23 1.394(2) . ?
C18 C17 1.451(5) . ?
C18 C17A 1.452(10) . ?
C19 C20 1.373(2) . ?
C20 C21 1.366(2) . ?
N1 C11 1.306(4) . ?
N1 C14 1.469(4) . ?
C4 C5 1.403(2) . ?
C23 C22 1.372(2) . ?
C9 C8 1.355(2) . ?
C6 C5 1.357(2) . ?
C11 C12 1.511(2) . ?
C11 N1A 1.295(7) . ?
C21 C22 1.363(3) . ?
C17 C16 1.183(5) . ?
C12 C13 1.513(2) . ?
C13 C14 1.569(4) . ?
C13 C14A 1.557(6) . ?
C16 C15 1.458(4) . ?
C14 C15 1.525(6) . ?
N1A C14A 1.457(8) . ?
C14A C15A 1.514(11) . ?
C15A C16A 1.476(8) . ?
C16A C17A 1.173(10) . ?

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 C2 C3 122.93(12) . . ?
C1 C2 C7 119.05(13) . . ?
C3 C2 C7 118.01(12) . . ?
C10 C1 C2 121.89(12) . . ?
C1 C10 C9 118.38(13) . . ?
C1 C10 C11 121.40(13) . . ?
C9 C10 C11 120.20(13) . . ?
C4 C3 C2 121.35(13) . . ?
C6 C7 C2 118.93(13) . . ?
C6 C7 C8 122.97(13) . . ?
C8 C7 C2 118.09(13) . . ?
C19 C18 C23 117.84(14) . . ?
C19 C18 C17 126.1(3) . . ?
C19 C18 C17A 109.5(6) . . ?
C23 C18 C17 116.1(3) . . ?
C23 C18 C17A 132.6(6) . . ?
C20 C19 C18 120.70(14) . . ?
C21 C20 C19 120.48(16) . . ?
C11 N1 C14 109.2(3) . . ?
C3 C4 C5 120.31(15) . . ?
C22 C23 C18 120.45(15) . . ?
C8 C9 C10 120.96(14) . . ?
C5 C6 C7 121.26(14) . . ?
C9 C8 C7 121.49(13) . . ?
C10 C11 C12 123.26(13) . . ?
N1 C11 C10 120.7(2) . . ?
N1 C11 C12 115.2(2) . . ?
N1A C11 C10 121.4(3) . . ?
N1A C11 C12 112.2(4) . . ?
C6 C5 C4 120.07(14) . . ?
C22 C21 C20 119.76(15) . . ?
C21 C22 C23 120.77(15) . . ?
C16 C17 C18 178.7(11) . . ?
C11 C12 C13 102.82(14) . . ?
C12 C13 C14 104.28(16) . . ?
C12 C13 C14A 103.9(2) . . ?
C17 C16 C15 176.4(7) . . ?
N1 C14 C13 106.4(2) . . ?
N1 C14 C15 109.7(3) . . ?
C15 C14 C13 111.4(4) . . ?
C16 C15 C14 113.8(3) . . ?
C11 N1A C14A 111.9(6) . . ?
N1A C14A C13 105.0(4) . . ?
N1A C14A C15A 110.0(5) . . ?
C15A C14A C13 109.7(7) . . ?
C16A C15A C14A 113.5(6) . . ?
C17A C16A C15A 179.6(14) . . ?
C16A C17A C18 173.0(19) . . ?

_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 1.602
_oxdiff_exptl_absorpt_empirical_full_min 0.523
