# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_202009192_tw
_database_code_depnum_ccdc_archive 'CCDC 2088153'
loop_
_audit_author_name
_audit_author_address
cc
;cc
China
;
_audit_update_record             
;
2021-06-05 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2020-09-25
_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         'C17 H18 N2 O3'
_chemical_formula_sum            'C17 H18 N2 O3'
_chemical_formula_weight         298.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H30O2N2
_chemical_oxdiff_usercomment     r
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                   12.8383(5)
_cell_length_b                   13.0290(5)
_cell_length_c                   9.3932(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.569(4)
_cell_angle_gamma                90
_cell_volume                     1520.69(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2668
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6140
_cell_measurement_theta_min      4.9030
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90725
_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            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            2716
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.557
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00 -51.00   0.50    2.00    --  -33.50 -19.00 -30.00   52
  2  ω    -26.00  -1.00   0.50    2.00    --  -33.50 -19.00 -30.00   50
  3  ω    -78.00 -33.00   0.50    2.00    --  -33.50 178.00 120.00   90
  4  ω    -91.00 -65.00   0.50    2.00    --  -33.50 178.00  60.00   52
  5  ω    -60.00 -32.00   0.50    2.00    --  -33.50 178.00  60.00   56
  6  ω     42.00  74.00   0.50    2.00    --   36.47 -99.00   0.00   64
  7  ω     63.00 110.00   0.50    2.00    --   36.47 178.00-150.00   94
  8  ω    -20.00  54.00   0.50    2.00    --   36.47 -57.00-120.00  148
  9  ω    -25.00  59.00   0.50    2.00    --   36.47 -37.00 -90.00  168
 10  ω     57.00  92.00   0.50    2.00    --   36.47 178.00 -30.00   70
 11  ω    -26.00  54.00   0.50    2.00    --   36.47 -57.00   0.00  160
 12  ω     58.00 106.00   0.50    9.00    --  108.00 -94.00   0.00   96
 13  ω     40.00 134.00   0.50    9.00    --  108.00 -30.00 150.00  188
 14  ω    101.00 127.00   0.50    9.00    --  108.00 111.00-120.00   52
 15  ω     57.00 125.00   0.50    9.00    --  108.00 -45.00   0.00  136
 16  ω     61.00 131.00   0.50    9.00    --  108.00 -77.00  30.00  140
 17  ω     88.00 176.00   0.50    9.00    --  108.00  45.00 -30.00  176
 18  ω     38.00 112.00   0.50    9.00    --  108.00 -45.00 -60.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1218566000
_diffrn_orient_matrix_UB_12      0.0079373000
_diffrn_orient_matrix_UB_13      -0.0138790000
_diffrn_orient_matrix_UB_21      0.0223186000
_diffrn_orient_matrix_UB_22      0.0202558000
_diffrn_orient_matrix_UB_23      0.1665445000
_diffrn_orient_matrix_UB_31      0.0044160000
_diffrn_orient_matrix_UB_32      0.1162520000
_diffrn_orient_matrix_UB_33      -0.0279682000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2329
_reflns_number_total             2716
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 _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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2716
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0738
_refine_ls_restrained_S_all      1.099
_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)+(0.1024P)²+1.3533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2262
_refine_ls_wR_factor_ref         0.2327
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.767(8)
 0.233(8)
2. 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
3. Restrained distances
 H1-N1
 0.87 with sigma of 0.02
4.a Ternary CH refined with riding coordinates:
 C3(H3)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.7301(2) 0.2272(3) 0.6840(3) 0.0738(9) Uani 1 1 d . . . . .
O2 O 0.90746(18) 0.4321(2) 0.6770(3) 0.0656(8) Uani 1 1 d . . . . .
O3 O 0.9904(3) 0.5812(2) 0.7223(4) 0.0905(11) Uani 1 1 d . . . . .
N1 N 0.6672(2) 0.3133(2) 0.4710(3) 0.0481(7) Uani 1 1 d D . . . .
H1 H 0.684(3) 0.342(3) 0.398(3) 0.058(11) Uiso 1 1 d D . . . .
N2 N 0.5519(2) 0.4536(2) 0.2907(3) 0.0521(7) Uani 1 1 d . . . . .
C1 C 0.7454(3) 0.2691(2) 0.5749(4) 0.0471(8) Uani 1 1 d . . . . .
C2 C 0.8567(2) 0.2730(3) 0.5486(4) 0.0498(8) Uani 1 1 d . . . . .
H2A H 0.8547 0.3120 0.4600 0.060 Uiso 1 1 calc R . . . .
H2B H 0.8808 0.2040 0.5350 0.060 Uiso 1 1 calc R . . . .
C3 C 0.9343(3) 0.3229(3) 0.6786(4) 0.0507(8) Uani 1 1 d . . . . .
H3 H 0.9264 0.2916 0.7701 0.061 Uiso 1 1 calc R . . . .
C4 C 1.0510(3) 0.3233(3) 0.6764(5) 0.0570(9) Uani 1 1 d . . . . .
H4A H 1.0589 0.3257 0.5764 0.068 Uiso 1 1 calc R . . . .
H4B H 1.0880 0.2632 0.7253 0.068 Uiso 1 1 calc R . . . .
C5 C 1.0940(3) 0.4212(3) 0.7602(4) 0.0532(9) Uani 1 1 d . . . . .
C6 C 0.9962(3) 0.4895(3) 0.7176(4) 0.0536(8) Uani 1 1 d . . . . .
C7 C 1.1213(4) 0.4078(4) 0.9263(5) 0.0885(15) Uani 1 1 d . . . . .
H7A H 1.0625 0.3746 0.9537 0.133 Uiso 1 1 calc GR . . . .
H7B H 1.1337 0.4739 0.9728 0.133 Uiso 1 1 calc GR . . . .
H7C H 1.1849 0.3666 0.9571 0.133 Uiso 1 1 calc GR . . . .
C8 C 1.1897(3) 0.4668(4) 0.7144(6) 0.0820(14) Uani 1 1 d . . . . .
H8A H 1.2496 0.4204 0.7405 0.123 Uiso 1 1 calc GR . . . .
H8B H 1.2091 0.5312 0.7638 0.123 Uiso 1 1 calc GR . . . .
H8C H 1.1709 0.4777 0.6099 0.123 Uiso 1 1 calc GR . . . .
C9 C 0.5564(2) 0.3204(3) 0.4665(3) 0.0456(7) Uani 1 1 d . . . . .
C10 C 0.5054(3) 0.2591(3) 0.5466(4) 0.0635(10) Uani 1 1 d . . . . .
H10 H 0.5440 0.2097 0.6099 0.076 Uiso 1 1 calc R . . . .
C11 C 0.3940(3) 0.2713(4) 0.5324(5) 0.0793(13) Uani 1 1 d . . . . .
H11 H 0.3599 0.2294 0.5870 0.095 Uiso 1 1 calc R . . . .
C12 C 0.3355(3) 0.3427(4) 0.4411(5) 0.0708(12) Uani 1 1 d . . . . .
H12 H 0.2622 0.3495 0.4338 0.085 Uiso 1 1 calc R . . . .
C13 C 0.3861(3) 0.4070(3) 0.3566(4) 0.0540(9) Uani 1 1 d . . . . .
C14 C 0.4978(2) 0.3954(2) 0.3690(3) 0.0435(7) Uani 1 1 d . . . . .
C15 C 0.3315(3) 0.4832(3) 0.2602(5) 0.0707(12) Uani 1 1 d . . . . .
H15 H 0.2582 0.4937 0.2491 0.085 Uiso 1 1 calc R . . . .
C16 C 0.3855(4) 0.5407(3) 0.1845(6) 0.0827(14) Uani 1 1 d . . . . .
H16 H 0.3503 0.5916 0.1210 0.099 Uiso 1 1 calc R . . . .
C17 C 0.4967(3) 0.5228(3) 0.2024(5) 0.0704(11) Uani 1 1 d . . . . .
H17 H 0.5327 0.5627 0.1480 0.084 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 C1 1.220(4) . ?
O2 C3 1.464(4) . ?
O2 C6 1.336(4) . ?
O3 C6 1.198(4) . ?
N1 H1 0.855(19) . ?
N1 C1 1.341(4) . ?
N1 C9 1.416(4) . ?
N2 C14 1.362(4) . ?
N2 C17 1.306(5) . ?
C1 C2 1.510(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.514(5) . ?
C3 H3 0.9800 . ?
C3 C4 1.504(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.527(5) . ?
C5 C6 1.508(5) . ?
C5 C7 1.520(6) . ?
C5 C8 1.522(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.371(5) . ?
C9 C14 1.418(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.412(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.357(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.419(6) . ?
C13 C14 1.418(4) . ?
C13 C15 1.406(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.339(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.415(6) . ?
C17 H17 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
C6 O2 C3 111.1(3) . . ?
C1 N1 H1 119(3) . . ?
C1 N1 C9 127.8(3) . . ?
C9 N1 H1 113(3) . . ?
C17 N2 C14 117.3(3) . . ?
O1 C1 N1 123.6(3) . . ?
O1 C1 C2 120.8(3) . . ?
N1 C1 C2 115.6(3) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C1 C2 C3 109.9(3) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
O2 C3 C2 107.7(3) . . ?
O2 C3 H3 109.7 . . ?
O2 C3 C4 103.2(3) . . ?
C2 C3 H3 109.7 . . ?
C4 C3 C2 116.5(3) . . ?
C4 C3 H3 109.7 . . ?
C3 C4 H4A 111.1 . . ?
C3 C4 H4B 111.1 . . ?
C3 C4 C5 103.2(3) . . ?
H4A C4 H4B 109.1 . . ?
C5 C4 H4A 111.1 . . ?
C5 C4 H4B 111.1 . . ?
C6 C5 C4 100.8(3) . . ?
C6 C5 C7 107.6(3) . . ?
C6 C5 C8 111.8(3) . . ?
C7 C5 C4 113.2(3) . . ?
C7 C5 C8 109.9(4) . . ?
C8 C5 C4 113.1(3) . . ?
O2 C6 C5 109.8(3) . . ?
O3 C6 O2 120.8(3) . . ?
O3 C6 C5 129.3(3) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C14 115.5(3) . . ?
C10 C9 N1 124.1(3) . . ?
C10 C9 C14 120.5(3) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.5(4) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 119.1(3) . . ?
C15 C13 C12 123.5(4) . . ?
C15 C13 C14 117.3(4) . . ?
N2 C14 C9 118.2(3) . . ?
N2 C14 C13 122.6(3) . . ?
C13 C14 C9 119.2(3) . . ?
C13 C15 H15 120.2 . . ?
C16 C15 C13 119.7(4) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.1(4) . . ?
C17 C16 H16 120.4 . . ?
N2 C17 C16 124.0(4) . . ?
N2 C17 H17 118.0 . . ?
C16 C17 H17 118.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1 0.855(19) 2.41(3) 3.048(4) 132(3) 4_565

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 C1 C2 C3 -56.4(4) . . . . ?
O2 C3 C4 C5 31.8(4) . . . . ?
N1 C1 C2 C3 124.1(3) . . . . ?
N1 C9 C10 C11 -179.0(4) . . . . ?
N1 C9 C14 N2 -0.6(4) . . . . ?
N1 C9 C14 C13 179.4(3) . . . . ?
C1 N1 C9 C10 -19.0(5) . . . . ?
C1 N1 C9 C14 162.5(3) . . . . ?
C1 C2 C3 O2 -70.5(3) . . . . ?
C1 C2 C3 C4 174.2(3) . . . . ?
C2 C3 C4 C5 149.6(3) . . . . ?
C3 O2 C6 O3 179.6(4) . . . . ?
C3 O2 C6 C5 -3.4(4) . . . . ?
C3 C4 C5 C6 -33.0(4) . . . . ?
C3 C4 C5 C7 81.6(4) . . . . ?
C3 C4 C5 C8 -152.5(3) . . . . ?
C4 C5 C6 O2 23.2(4) . . . . ?
C4 C5 C6 O3 -160.2(5) . . . . ?
C6 O2 C3 C2 -142.1(3) . . . . ?
C6 O2 C3 C4 -18.3(4) . . . . ?
C7 C5 C6 O2 -95.5(4) . . . . ?
C7 C5 C6 O3 81.1(6) . . . . ?
C8 C5 C6 O2 143.7(4) . . . . ?
C8 C5 C6 O3 -39.7(6) . . . . ?
C9 N1 C1 O1 0.0(6) . . . . ?
C9 N1 C1 C2 179.6(3) . . . . ?
C9 C10 C11 C12 -0.1(7) . . . . ?
C10 C9 C14 N2 -179.3(3) . . . . ?
C10 C9 C14 C13 0.8(5) . . . . ?
C10 C11 C12 C13 0.2(7) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C11 C12 C13 C15 -179.6(4) . . . . ?
C12 C13 C14 N2 179.5(3) . . . . ?
C12 C13 C14 C9 -0.6(5) . . . . ?
C12 C13 C15 C16 180.0(4) . . . . ?
C13 C15 C16 C17 0.5(7) . . . . ?
C14 N2 C17 C16 0.4(6) . . . . ?
C14 C9 C10 C11 -0.5(6) . . . . ?
C14 C13 C15 C16 0.3(6) . . . . ?
C15 C13 C14 N2 -0.8(5) . . . . ?
C15 C13 C14 C9 179.1(3) . . . . ?
C15 C16 C17 N2 -0.9(8) . . . . ?
C17 N2 C14 C9 -179.5(3) . . . . ?
C17 N2 C14 C13 0.5(5) . . . . ?


_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 1.152
_oxdiff_exptl_absorpt_empirical_full_min 0.919
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.767(8)
2 0.233(8)

