# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_20220608d_auto
_database_code_depnum_ccdc_archive 'CCDC 2243486'
loop_
_audit_author_name
_audit_author_address
'Guohua Hou'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-02-21 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
_audit_creation_date             2022-06-08
_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 H20 N3 O'
_chemical_formula_sum            'C19 H20 N3 O'
_chemical_formula_weight         306.38
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         N1O1C1H1
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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.34260(10)
_cell_length_b                   12.1336(2)
_cell_length_c                   20.3228(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1564.01(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7933
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.2240
_cell_measurement_theta_min      4.2400
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8762
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.988
_diffrn_reflns_theta_min         4.244
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  68.00   0.50    0.05    --   46.91 -74.00 129.00  116
  2  ω     36.00  61.00   0.50    0.05    --  104.75 -77.00  90.00   50
  3  ω     70.00 100.00   0.50    0.05    --  104.75 -77.00  90.00   60
  4  ω     39.00  69.00   0.50    0.05    --  104.75 -61.00 150.00   60
  5  ω     40.00 118.00   0.50    0.05    --   46.91  47.00  71.00  156
  6  ω     76.00 149.00   0.50    0.05    --  104.75 125.00  90.00  146
  7  ω   -157.00-123.00   0.50    0.05    -- -102.00 -15.00 150.00   68
  8  ω   -114.00 -86.00   0.50    0.05    --  -46.91-125.00 -30.00   56
  9  ω   -112.00 -72.00   0.50    0.05    --  -46.91-125.00 -90.00   80
 10  ω   -173.00 -89.00   0.50    0.05    -- -102.00 -45.00-120.00  168
 11  ω   -142.00 -94.00   0.50    0.05    -- -102.00 -47.00 -77.00   96
 12  ω    -63.00 -32.00   0.50    0.05    -- -102.00  61.00 150.00   62
 13  ω    -57.00 -30.00   0.50    0.05    -- -102.00  74.00-102.00   54
 14  ω    -69.00 -39.00   0.50    0.05    -- -102.00  61.00-150.00   60
 15  ω    -68.00 -33.00   0.50    0.05    -- -102.00  61.00-180.00   70
 16  ω    -66.00 -31.00   0.50    0.05    -- -102.00  61.00   0.00   70
 17  ω     32.00 105.00   0.50    0.05    --  104.75-118.00  54.00  146
 18  ω     66.00 109.00   0.50    0.05    --  104.75 -94.00 -60.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1422868000
_diffrn_orient_matrix_UB_12      0.0168940000
_diffrn_orient_matrix_UB_13      0.0606175000
_diffrn_orient_matrix_UB_21      0.0078727000
_diffrn_orient_matrix_UB_22      -0.1246623000
_diffrn_orient_matrix_UB_23      0.0141758000
_diffrn_orient_matrix_UB_31      0.1966688000
_diffrn_orient_matrix_UB_32      0.0171425000
_diffrn_orient_matrix_UB_33      0.0432680000
_diffrn_oxdiff_digest_frames     
;
0124e006863e34c5965a5aba5b0dad77dd016048b6b
;
_diffrn_oxdiff_digest_hkl        
;
0191f0365c2835e34be73a37a1a17d89afa569
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.692
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                3044
_reflns_number_total             3124
_reflns_odcompleteness_completeness 99.82
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 1222 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.076
_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)+(0.0529P)²+0.3120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0894
_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 Ternary CH refined with riding coordinates:
 C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), C2(H2), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.5053(3) 0.02971(11) 0.68699(7) 0.0268(3) Uani 1 1 d . . . . .
N1 N 0.2901(2) 0.31247(12) 0.60278(7) 0.0160(3) Uani 1 1 d . . . . .
H1 H 0.1547 0.3283 0.6028 0.019 Uiso 1 1 calc R . . . .
N2 N 0.4447(2) 0.35527(12) 0.56324(7) 0.0147(3) Uani 1 1 d . . . . .
N3 N 0.8118(3) 0.34391(14) 0.54106(8) 0.0198(4) Uani 1 1 d . . . . .
H3 H 0.9329 0.3096 0.5462 0.024 Uiso 1 1 calc R . . . .
C1 C 0.3927(3) 0.24101(14) 0.64144(8) 0.0156(4) Uani 1 1 d . . . . .
C2 C 0.6105(3) 0.23765(15) 0.62730(9) 0.0172(4) Uani 1 1 d . . . . .
H2 H 0.7153 0.1936 0.6479 0.021 Uiso 1 1 calc R . . . .
C3 C 0.6375(3) 0.31322(15) 0.57653(9) 0.0157(4) Uani 1 1 d . . . . .
C4 C 0.7915(3) 0.43519(16) 0.49442(9) 0.0181(4) Uani 1 1 d . . . . .
H4A H 0.9023 0.4293 0.4603 0.022 Uiso 1 1 calc R . . . .
H4B H 0.8105 0.5061 0.5178 0.022 Uiso 1 1 calc R . . . .
C5 C 0.5742(3) 0.43223(15) 0.46206(9) 0.0178(4) Uani 1 1 d . . . . .
H5A H 0.5602 0.3636 0.4361 0.021 Uiso 1 1 calc R . . . .
H5B H 0.5608 0.4953 0.4314 0.021 Uiso 1 1 calc R . . . .
C6 C 0.3964(3) 0.43756(14) 0.51331(9) 0.0157(4) Uani 1 1 d . . . . .
H6 H 0.2606 0.4171 0.4914 0.019 Uiso 1 1 calc R . . . .
C7 C 0.2724(3) 0.18128(16) 0.69251(9) 0.0173(4) Uani 1 1 d . . . . .
C8 C 0.0944(3) 0.22997(18) 0.71971(9) 0.0220(4) Uani 1 1 d . . . . .
H8 H 0.0522 0.3008 0.7047 0.026 Uiso 1 1 calc R . . . .
C9 C -0.0241(3) 0.1780(2) 0.76840(10) 0.0301(5) Uani 1 1 d . . . . .
H9 H -0.1452 0.2131 0.7863 0.036 Uiso 1 1 calc R . . . .
C10 C 0.0363(3) 0.0751(2) 0.79041(10) 0.0308(5) Uani 1 1 d . . . . .
H10 H -0.0429 0.0395 0.8239 0.037 Uiso 1 1 calc R . . . .
C11 C 0.2120(3) 0.02327(18) 0.76388(10) 0.0262(5) Uani 1 1 d . . . . .
H11 H 0.2513 -0.0481 0.7787 0.031 Uiso 1 1 calc R . . . .
C12 C 0.3309(3) 0.07603(16) 0.71540(9) 0.0206(4) Uani 1 1 d . . . . .
C13 C 0.5966(4) -0.06323(18) 0.71953(11) 0.0320(5) Uani 1 1 d . . . . .
H13A H 0.7299 -0.0826 0.6981 0.048 Uiso 1 1 calc GR . . . .
H13B H 0.4995 -0.1259 0.7170 0.048 Uiso 1 1 calc GR . . . .
H13C H 0.6230 -0.0449 0.7658 0.048 Uiso 1 1 calc GR . . . .
C14 C 0.3729(3) 0.55159(15) 0.54340(9) 0.0159(4) Uani 1 1 d . . . . .
C15 C 0.2385(3) 0.62792(16) 0.51433(10) 0.0197(4) Uani 1 1 d . . . . .
H15 H 0.1551 0.6071 0.4775 0.024 Uiso 1 1 calc R . . . .
C16 C 0.2257(3) 0.73524(16) 0.53907(10) 0.0220(4) Uani 1 1 d . . . . .
H16 H 0.1330 0.7870 0.5192 0.026 Uiso 1 1 calc R . . . .
C17 C 0.3480(3) 0.76647(16) 0.59260(9) 0.0217(4) Uani 1 1 d . . . . .
H17 H 0.3402 0.8396 0.6091 0.026 Uiso 1 1 calc R . . . .
C18 C 0.4817(3) 0.69018(16) 0.62187(9) 0.0225(4) Uani 1 1 d . . . . .
H18 H 0.5659 0.7111 0.6584 0.027 Uiso 1 1 calc R . . . .
C19 C 0.4924(3) 0.58326(15) 0.59766(9) 0.0193(4) Uani 1 1 d . . . . .
H19 H 0.5823 0.5311 0.6184 0.023 Uiso 1 1 calc R . . . .


_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 C12 1.368(2) . ?
O1 C13 1.430(2) . ?
N1 H1 0.8800 . ?
N1 N2 1.370(2) . ?
N1 C1 1.339(2) . ?
N2 C3 1.352(2) . ?
N2 C6 1.456(2) . ?
N3 H3 0.8800 . ?
N3 C3 1.371(2) . ?
N3 C4 1.463(2) . ?
C1 C2 1.411(3) . ?
C1 C7 1.478(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.527(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.537(2) . ?
C6 H6 1.0000 . ?
C6 C14 1.520(2) . ?
C7 C8 1.389(3) . ?
C7 C12 1.409(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.390(3) . ?
C14 C19 1.392(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(3) . ?
C19 H19 0.9500 . ?

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
C12 O1 C13 117.15(17) . . ?
N2 N1 H1 128.0 . . ?
C1 N1 H1 128.0 . . ?
C1 N1 N2 103.98(14) . . ?
N1 N2 C6 121.20(14) . . ?
C3 N2 N1 112.77(14) . . ?
C3 N2 C6 126.03(15) . . ?
C3 N3 H3 120.8 . . ?
C3 N3 C4 118.36(16) . . ?
C4 N3 H3 120.8 . . ?
N1 C1 C2 112.03(16) . . ?
N1 C1 C7 118.57(16) . . ?
C2 C1 C7 129.37(17) . . ?
C1 C2 H2 127.7 . . ?
C3 C2 C1 104.63(16) . . ?
C3 C2 H2 127.7 . . ?
N2 C3 N3 121.44(16) . . ?
N2 C3 C2 106.59(15) . . ?
N3 C3 C2 131.94(17) . . ?
N3 C4 H4A 109.7 . . ?
N3 C4 H4B 109.7 . . ?
N3 C4 C5 109.91(15) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C4 C5 C6 111.69(14) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
N2 C6 C5 106.80(14) . . ?
N2 C6 H6 108.7 . . ?
N2 C6 C14 111.37(14) . . ?
C5 C6 H6 108.7 . . ?
C14 C6 C5 112.51(14) . . ?
C14 C6 H6 108.7 . . ?
C8 C7 C1 119.39(17) . . ?
C8 C7 C12 117.94(18) . . ?
C12 C7 C1 122.68(17) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 121.9(2) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.43(19) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
O1 C12 C7 116.50(17) . . ?
O1 C12 C11 123.09(18) . . ?
C11 C12 C7 120.40(19) . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C6 119.70(16) . . ?
C15 C14 C19 119.11(17) . . ?
C19 C14 C6 121.10(16) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.22(18) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.22(18) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.64(19) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.02(19) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.78(18) . . ?
C18 C19 H19 119.6 . . ?

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 N2 C3 N3 178.41(15) . . . . ?
N1 N2 C3 C2 0.5(2) . . . . ?
N1 N2 C6 C5 -157.65(15) . . . . ?
N1 N2 C6 C14 79.16(19) . . . . ?
N1 C1 C2 C3 0.2(2) . . . . ?
N1 C1 C7 C8 -28.6(2) . . . . ?
N1 C1 C7 C12 151.66(17) . . . . ?
N2 N1 C1 C2 0.12(19) . . . . ?
N2 N1 C1 C7 178.13(15) . . . . ?
N2 C6 C14 C15 -150.10(16) . . . . ?
N2 C6 C14 C19 33.4(2) . . . . ?
N3 C4 C5 C6 57.58(19) . . . . ?
C1 N1 N2 C3 -0.37(19) . . . . ?
C1 N1 N2 C6 179.93(15) . . . . ?
C1 C2 C3 N2 -0.4(2) . . . . ?
C1 C2 C3 N3 -178.00(19) . . . . ?
C1 C7 C8 C9 -179.41(18) . . . . ?
C1 C7 C12 O1 -1.1(3) . . . . ?
C1 C7 C12 C11 179.83(17) . . . . ?
C2 C1 C7 C8 149.02(19) . . . . ?
C2 C1 C7 C12 -30.7(3) . . . . ?
C3 N2 C6 C5 22.7(2) . . . . ?
C3 N2 C6 C14 -100.50(19) . . . . ?
C3 N3 C4 C5 -36.0(2) . . . . ?
C4 N3 C3 N2 8.6(3) . . . . ?
C4 N3 C3 C2 -174.01(19) . . . . ?
C4 C5 C6 N2 -49.26(19) . . . . ?
C4 C5 C6 C14 73.23(19) . . . . ?
C5 C6 C14 C15 90.0(2) . . . . ?
C5 C6 C14 C19 -86.4(2) . . . . ?
C6 N2 C3 N3 -1.9(3) . . . . ?
C6 N2 C3 C2 -179.85(16) . . . . ?
C6 C14 C15 C16 -175.94(17) . . . . ?
C6 C14 C19 C18 175.15(17) . . . . ?
C7 C1 C2 C3 -177.59(17) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C7 C12 O1 179.14(16) . . . . ?
C8 C7 C12 C11 0.1(3) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C10 C11 C12 O1 -179.77(18) . . . . ?
C10 C11 C12 C7 -0.8(3) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
C13 O1 C12 C7 165.43(17) . . . . ?
C13 O1 C12 C11 -15.5(3) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C15 C14 C19 C18 -1.3(3) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 C14 1.1(3) . . . . ?
C19 C14 C15 C16 0.6(3) . . . . ?

_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 1.588
_oxdiff_exptl_absorpt_empirical_full_min 0.581
