# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_8629-2
_database_code_depnum_ccdc_archive 'CCDC 2133077'
loop_
_audit_author_name
_audit_author_address
'yi xia'
;Xiangtan University
China
;
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-09-09 downloaded from the CCDC.
;
_audit_creation_date             2021-10-13
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H21 N3'
_chemical_formula_sum            'C22 H21 N3'
_chemical_formula_weight         327.42
_chemical_melting_point          ?
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.0170(4)
_cell_length_b                   11.8451(7)
_cell_length_c                   18.3346(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.131(5)
_cell_angle_gamma                90
_cell_volume                     1719.03(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2609
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.6270
_cell_measurement_theta_min      2.4040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.12
_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  0.0524
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6433
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.715
_diffrn_reflns_theta_min         4.461
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  32.00   1.00    1.00    --   40.73 -99.00   0.00   31
  2  ω     39.00 133.00   1.00    1.00    --  107.58 -61.00  60.00   94
  3  ω    148.00 175.00   1.00    1.00    --  107.58  45.00 -60.00   27
  4  ω    108.00 166.00   1.00    1.00    --  107.58  85.00-178.00   58
  5  ω     87.00 127.00   1.00    1.00    --  107.58  45.00 -60.00   40
  6  ω     75.00 170.00   1.00    1.00    --  107.58  77.00-150.00   95
  7  ω    145.00 178.00   1.00    1.00    --  107.58 125.00  90.00   33
  8  ω    101.00 178.00   1.00    1.00    --  107.58  61.00 120.00   77
  9  ω    -96.00 -13.00   1.00    1.00    --  -40.73 125.00-180.00   83
 10  ω   -115.00 -88.00   1.00    1.00    --  -40.73 -38.00 120.00   27
 11  ω   -113.00 -17.00   1.00    1.00    --  -40.73 -38.00  30.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1249453000
_diffrn_orient_matrix_UB_12      -0.0603917000
_diffrn_orient_matrix_UB_13      -0.0425985000
_diffrn_orient_matrix_UB_21      0.1263382000
_diffrn_orient_matrix_UB_22      0.0978036000
_diffrn_orient_matrix_UB_23      0.0179737000
_diffrn_orient_matrix_UB_31      0.0795427000
_diffrn_orient_matrix_UB_32      -0.0608456000
_diffrn_orient_matrix_UB_33      0.0714245000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                2689
_reflns_number_total             3356
_reflns_odcompleteness_completeness 99.81
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.075
_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)+(0.1055P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1881
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_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
N1 N 1.1940(2) 0.43509(15) 0.58701(10) 0.0351(4) Uani 1 1 d . . . . .
N2 N 0.68586(19) 0.25975(14) 0.60575(9) 0.0311(4) Uani 1 1 d . . . . .
N3 N 0.62809(19) 0.27650(14) 0.72472(9) 0.0314(4) Uani 1 1 d . . . . .
C1 C 0.9758(2) 0.32802(16) 0.53215(11) 0.0310(4) Uani 1 1 d . . . . .
C2 C 0.8856(3) 0.26649(17) 0.47409(11) 0.0339(5) Uani 1 1 d . . . . .
H2 H 0.786087 0.229526 0.479666 0.041 Uiso 1 1 calc R U . . .
C3 C 0.9481(3) 0.26178(18) 0.40770(12) 0.0412(5) Uani 1 1 d . . . . .
H3 H 0.889310 0.220826 0.368575 0.049 Uiso 1 1 calc R U . . .
C4 C 1.0976(3) 0.3172(2) 0.39824(12) 0.0443(5) Uani 1 1 d . . . . .
H4 H 1.134998 0.313389 0.352817 0.053 Uiso 1 1 calc R U . . .
C5 C 1.1901(3) 0.37730(19) 0.45511(13) 0.0405(5) Uani 1 1 d . . . . .
H5 H 1.290218 0.413357 0.449323 0.049 Uiso 1 1 calc R U . . .
C6 C 1.1271(2) 0.38172(16) 0.52181(11) 0.0325(4) Uani 1 1 d . . . . .
C7 C 1.0896(2) 0.41675(17) 0.63731(11) 0.0333(4) Uani 1 1 d . . . . .
H7 H 1.108039 0.444004 0.685492 0.040 Uiso 1 1 calc R U . . .
C8 C 0.9525(2) 0.35219(16) 0.60728(10) 0.0299(4) Uani 1 1 d . . . . .
C9 C 0.8127(2) 0.31601(16) 0.64194(10) 0.0284(4) Uani 1 1 d . . . . .
C10 C 0.7898(2) 0.33373(17) 0.72134(10) 0.0299(4) Uani 1 1 d . . . . .
C11 C 0.9313(2) 0.28431(17) 0.78040(11) 0.0339(5) Uani 1 1 d . . . . .
H11A H 0.906842 0.206397 0.791123 0.041 Uiso 1 1 calc R U . . .
H11B H 1.039505 0.287338 0.763180 0.041 Uiso 1 1 calc R U . . .
C12 C 0.9338(3) 0.3584(2) 0.84970(11) 0.0423(5) Uani 1 1 d . . . . .
H12A H 0.917017 0.312565 0.891756 0.051 Uiso 1 1 calc R U . . .
H12B H 1.041054 0.397525 0.861475 0.051 Uiso 1 1 calc R U . . .
C13 C 0.7893(3) 0.44298(19) 0.83081(11) 0.0385(5) Uani 1 1 d . . . . .
H13A H 0.685299 0.413660 0.844235 0.046 Uiso 1 1 calc R U . . .
H13B H 0.816148 0.514257 0.855989 0.046 Uiso 1 1 calc R U . . .
C14 C 0.7741(2) 0.45702(17) 0.74744(11) 0.0341(5) Uani 1 1 d . . . . .
H14A H 0.864265 0.503862 0.734505 0.041 Uiso 1 1 calc R U . . .
H14B H 0.666052 0.489582 0.726530 0.041 Uiso 1 1 calc R U . . .
C15 C 0.5796(2) 0.23790(16) 0.65888(10) 0.0290(4) Uani 1 1 d . . . . .
C16 C 0.4238(2) 0.17256(16) 0.63660(10) 0.0308(4) Uani 1 1 d . . . . .
C17 C 0.3861(3) 0.12958(18) 0.56476(11) 0.0373(5) Uani 1 1 d . . . . .
H17 H 0.457095 0.145217 0.530566 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2435(3) 0.0639(2) 0.54443(12) 0.0436(5) Uani 1 1 d . . . . .
H18 H 0.219564 0.034852 0.496788 0.052 Uiso 1 1 calc R U . . .
C19 C 0.1367(3) 0.04134(19) 0.59478(13) 0.0429(5) Uani 1 1 d . . . . .
H19 H 0.040903 -0.002705 0.580972 0.052 Uiso 1 1 calc R U . . .
C20 C 0.1721(3) 0.0841(2) 0.66556(13) 0.0431(5) Uani 1 1 d . . . . .
H20 H 0.099027 0.069501 0.699093 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3150(2) 0.14828(19) 0.68691(12) 0.0378(5) Uani 1 1 d . . . . .
H21 H 0.339037 0.175514 0.735005 0.045 Uiso 1 1 calc R U . . .
C22 C 1.3510(2) 0.4985(2) 0.59876(14) 0.0454(6) Uani 1 1 d . . . . .
H22A H 1.367176 0.531360 0.647236 0.068 Uiso 1 1 calc R U . . .
H22B H 1.346184 0.557265 0.562421 0.068 Uiso 1 1 calc R U . . .
H22C H 1.443531 0.448818 0.594393 0.068 Uiso 1 1 calc R U . . .


_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
N1 C6 1.383(3) . ?
N1 C7 1.358(3) . ?
N1 C22 1.452(3) . ?
N2 C9 1.306(2) . ?
N2 C15 1.416(2) . ?
N3 C10 1.473(2) . ?
N3 C15 1.292(2) . ?
C1 C2 1.394(3) . ?
C1 C6 1.409(3) . ?
C1 C8 1.448(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(3) . ?
C8 C9 1.438(3) . ?
C9 C10 1.511(3) . ?
C10 C11 1.553(3) . ?
C10 C14 1.548(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.542(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.529(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.523(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.471(3) . ?
C16 C17 1.400(3) . ?
C16 C21 1.396(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(3) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
C6 N1 C22 124.94(18) . . ?
C7 N1 C6 108.53(16) . . ?
C7 N1 C22 126.53(19) . . ?
C9 N2 C15 104.42(16) . . ?
C15 N3 C10 105.08(15) . . ?
C2 C1 C6 119.13(18) . . ?
C2 C1 C8 134.44(18) . . ?
C6 C1 C8 106.43(17) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.34(19) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 121.4 . . ?
C4 C5 C6 117.1(2) . . ?
C6 C5 H5 121.4 . . ?
N1 C6 C1 108.31(17) . . ?
N1 C6 C5 129.02(19) . . ?
C5 C6 C1 122.67(19) . . ?
N1 C7 H7 124.6 . . ?
N1 C7 C8 110.82(18) . . ?
C8 C7 H7 124.6 . . ?
C7 C8 C1 105.91(17) . . ?
C7 C8 C9 128.01(18) . . ?
C9 C8 C1 126.08(17) . . ?
N2 C9 C8 121.74(17) . . ?
N2 C9 C10 110.87(16) . . ?
C8 C9 C10 127.38(16) . . ?
N3 C10 C9 102.68(14) . . ?
N3 C10 C11 110.33(15) . . ?
N3 C10 C14 107.83(15) . . ?
C9 C10 C11 115.60(16) . . ?
C9 C10 C14 117.21(16) . . ?
C14 C10 C11 103.06(15) . . ?
C10 C11 H11A 110.6 . . ?
C10 C11 H11B 110.6 . . ?
H11A C11 H11B 108.7 . . ?
C12 C11 C10 105.82(16) . . ?
C12 C11 H11A 110.6 . . ?
C12 C11 H11B 110.6 . . ?
C11 C12 H12A 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C13 C12 C11 106.00(16) . . ?
C13 C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
C12 C13 H13A 111.0 . . ?
C12 C13 H13B 111.0 . . ?
H13A C13 H13B 109.0 . . ?
C14 C13 C12 103.63(17) . . ?
C14 C13 H13A 111.0 . . ?
C14 C13 H13B 111.0 . . ?
C10 C14 H14A 111.3 . . ?
C10 C14 H14B 111.3 . . ?
C13 C14 C10 102.11(16) . . ?
C13 C14 H14A 111.3 . . ?
C13 C14 H14B 111.3 . . ?
H14A C14 H14B 109.2 . . ?
N2 C15 C16 118.83(16) . . ?
N3 C15 N2 116.95(16) . . ?
N3 C15 C16 124.22(17) . . ?
C17 C16 C15 119.98(18) . . ?
C21 C16 C15 121.11(18) . . ?
C21 C16 C17 118.86(18) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.09(19) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.3(2) . . ?
C20 C21 H21 119.9 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
N1 C7 C8 C1 0.6(2) . . . . ?
N1 C7 C8 C9 -178.93(18) . . . . ?
N2 C9 C10 N3 0.7(2) . . . . ?
N2 C9 C10 C11 120.83(18) . . . . ?
N2 C9 C10 C14 -117.28(18) . . . . ?
N2 C15 C16 C17 2.4(3) . . . . ?
N2 C15 C16 C21 179.72(17) . . . . ?
N3 C10 C11 C12 -91.87(18) . . . . ?
N3 C10 C14 C13 75.93(18) . . . . ?
N3 C15 C16 C17 -176.87(18) . . . . ?
N3 C15 C16 C21 0.5(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C1 C8 C9 N2 -3.1(3) . . . . ?
C1 C8 C9 C10 176.01(18) . . . . ?
C2 C1 C6 N1 -178.96(17) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
C2 C1 C8 C7 178.7(2) . . . . ?
C2 C1 C8 C9 -1.8(4) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C4 C5 C6 N1 179.77(19) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C6 N1 C7 C8 -0.3(2) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
C6 C1 C8 C7 -0.6(2) . . . . ?
C6 C1 C8 C9 178.87(18) . . . . ?
C7 N1 C6 C1 -0.2(2) . . . . ?
C7 N1 C6 C5 180.0(2) . . . . ?
C7 C8 C9 N2 176.30(19) . . . . ?
C7 C8 C9 C10 -4.6(3) . . . . ?
C8 C1 C2 C3 180.0(2) . . . . ?
C8 C1 C6 N1 0.5(2) . . . . ?
C8 C1 C6 C5 -179.65(18) . . . . ?
C8 C9 C10 N3 -178.53(17) . . . . ?
C8 C9 C10 C11 -58.4(3) . . . . ?
C8 C9 C10 C14 63.5(2) . . . . ?
C9 N2 C15 N3 0.7(2) . . . . ?
C9 N2 C15 C16 -178.66(16) . . . . ?
C9 C10 C11 C12 152.22(17) . . . . ?
C9 C10 C14 C13 -168.95(16) . . . . ?
C10 N3 C15 N2 -0.2(2) . . . . ?
C10 N3 C15 C16 179.04(17) . . . . ?
C10 C11 C12 C13 3.2(2) . . . . ?
C11 C10 C14 C13 -40.77(18) . . . . ?
C11 C12 C13 C14 -28.8(2) . . . . ?
C12 C13 C14 C10 43.19(19) . . . . ?
C14 C10 C11 C12 23.0(2) . . . . ?
C15 N2 C9 C8 178.47(16) . . . . ?
C15 N2 C9 C10 -0.8(2) . . . . ?
C15 N3 C10 C9 -0.23(19) . . . . ?
C15 N3 C10 C11 -123.98(17) . . . . ?
C15 N3 C10 C14 124.15(17) . . . . ?
C15 C16 C17 C18 177.17(19) . . . . ?
C15 C16 C21 C20 -178.09(19) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C17 C16 C21 C20 -0.7(3) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C19 C20 C21 C16 1.3(3) . . . . ?
C21 C16 C17 C18 -0.2(3) . . . . ?
C22 N1 C6 C1 179.12(18) . . . . ?
C22 N1 C6 C5 -0.7(3) . . . . ?
C22 N1 C7 C8 -179.53(19) . . . . ?

_olex2_date_sample_data_collection 2021-10-12
_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 2.094
_oxdiff_exptl_absorpt_empirical_full_min 0.436
