# 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_202109257
_database_code_depnum_ccdc_archive 'CCDC 2156275'
loop_
_audit_author_name
_audit_author_address
Lihua
;Lihua
China
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-30
_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         'C20 H17 N3 O2'
_chemical_formula_sum            'C20 H17 N3 O2'
_chemical_formula_weight         331.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3N1O4
_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                   9.5434(4)
_cell_length_b                   10.6963(4)
_cell_length_c                   16.8676(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.643(4)
_cell_angle_gamma                90
_cell_volume                     1686.40(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1711
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5510
_cell_measurement_theta_min      4.1270
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93022
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.22
_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  0.0277
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6134
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         4.731
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -32.00   1.00    1.00    --  -33.50 178.00 150.00   76
  2  ω   -102.00  -3.00   1.00    1.00    --  -33.50 -19.00 -60.00   99
  3  ω   -102.00 -76.00   1.00    1.00    --  -33.50 -57.00 -60.00   26
  4  ω    -19.00  34.00   1.00    1.00    --  -33.50  57.00  90.00   53
  5  ω     31.00  77.00   1.00    1.00    --   36.47 -99.00   0.00   46
  6  ω     69.00 101.00   1.00    1.00    --   36.47  57.00-150.00   32
  7  ω    -32.00   5.00   1.00    1.00    --   36.47 -57.00 -90.00   37
  8  ω     58.00  83.00   1.00    1.00    --   36.47 178.00 -90.00   25
  9  ω     11.00  54.00   1.00    1.00    --   36.47 -57.00 -90.00   43
 10  ω     42.00 124.00   1.00    5.00    --  108.00 -45.00 -90.00   82
 11  ω     41.00  67.00   1.00    5.00    --  108.00 -77.00  90.00   26
 12  ω     75.00 103.00   1.00    5.00    --  108.00 -94.00   0.00   28
 13  ω     90.00 164.00   1.00    5.00    --  108.00  45.00-150.00   74
 14  ω     71.00 123.00   1.00    5.00    --  108.00 -30.00 150.00   52
 15  ω     48.00 137.00   1.00    5.00    --  108.00 -77.00 -60.00   89
 16  ω     66.00 178.00   1.00    5.00    --  108.00  15.00 150.00  112
;
_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      0.1135138000
_diffrn_orient_matrix_UB_12      0.0268868000
_diffrn_orient_matrix_UB_13      0.0769393000
_diffrn_orient_matrix_UB_21      0.1189200000
_diffrn_orient_matrix_UB_22      -0.0112219000
_diffrn_orient_matrix_UB_23      -0.0492237000
_diffrn_orient_matrix_UB_31      -0.0122140000
_diffrn_orient_matrix_UB_32      0.1411000000
_diffrn_orient_matrix_UB_33      -0.0185755000
_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                2275
_reflns_number_total             3002
_reflns_odcompleteness_completeness 99.87
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3002
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.031
_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)+(0.0733P)²+0.0270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1358
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
  C16(H16)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.18339(19) 0.54241(15) 0.56009(10) 0.0698(5) Uani 1 1 d . . . . .
O2 O -0.10674(14) 1.06028(12) 0.64881(7) 0.0471(3) Uani 1 1 d . . . . .
N1 N 0.20070(18) 0.72592(16) 0.49456(10) 0.0508(4) Uani 1 1 d . . . . .
H1 H 0.233(2) 0.759(2) 0.4563(13) 0.052(6) Uiso 1 1 d . . . . .
N2 N 0.33668(17) 0.61252(16) 0.39136(10) 0.0512(4) Uani 1 1 d . . . . .
N3 N -0.3346(3) 0.8744(2) 0.72487(15) 0.0858(7) Uani 1 1 d . . . . .
C1 C 0.3294(2) 0.9572(2) 0.55908(13) 0.0582(5) Uani 1 1 d . . . . .
H1A H 0.3830 0.9028 0.5341 0.070 Uiso 1 1 calc R . . . .
C2 C 0.3861(2) 1.0697(3) 0.58634(14) 0.0677(6) Uani 1 1 d . . . . .
H2 H 0.4778 1.0908 0.5802 0.081 Uiso 1 1 calc R . . . .
C3 C 0.3075(3) 1.1536(2) 0.62350(14) 0.0673(6) Uani 1 1 d . . . . .
H3 H 0.3466 1.2307 0.6412 0.081 Uiso 1 1 calc R . . . .
C4 C 0.1738(2) 1.1230(2) 0.63388(12) 0.0550(5) Uani 1 1 d . . . . .
H4 H 0.1226 1.1795 0.6588 0.066 Uiso 1 1 calc R . . . .
C5 C 0.11212(19) 1.00677(17) 0.60735(10) 0.0435(4) Uani 1 1 d . . . . .
C6 C 0.19031(19) 0.92116(18) 0.56795(10) 0.0450(4) Uani 1 1 d . . . . .
C7 C 0.1260(2) 0.80602(18) 0.53897(10) 0.0447(4) Uani 1 1 d . . . . .
C8 C -0.0062(2) 0.77453(18) 0.55134(11) 0.0464(4) Uani 1 1 d . . . . .
H8 H -0.0458 0.6976 0.5335 0.056 Uiso 1 1 calc R . . . .
C9 C -0.08337(19) 0.85790(18) 0.59108(11) 0.0457(4) Uani 1 1 d . . . . .
H9 H -0.1735 0.8356 0.5994 0.055 Uiso 1 1 calc R . . . .
C10 C -0.02684(18) 0.97087(17) 0.61735(10) 0.0417(4) Uani 1 1 d . . . . .
C11 C 0.22194(19) 0.60192(18) 0.50701(11) 0.0466(4) Uani 1 1 d . . . . .
C12 C 0.30196(18) 0.54057(18) 0.44923(11) 0.0433(4) Uani 1 1 d . . . . .
C13 C 0.33556(19) 0.41550(19) 0.45837(13) 0.0515(5) Uani 1 1 d . . . . .
H13 H 0.3108 0.3690 0.5001 0.062 Uiso 1 1 calc R . . . .
C14 C 0.4075(2) 0.3609(2) 0.40354(14) 0.0615(6) Uani 1 1 d . . . . .
H14 H 0.4323 0.2768 0.4080 0.074 Uiso 1 1 calc R . . . .
C15 C 0.4416(2) 0.4323(2) 0.34287(15) 0.0649(6) Uani 1 1 d . . . . .
H15 H 0.4882 0.3974 0.3048 0.078 Uiso 1 1 calc R . . . .
C16 C 0.4051(2) 0.5571(2) 0.33948(13) 0.0623(6) Uani 1 1 d . . . . .
H16 H 0.4298 0.6054 0.2986 0.075 Uiso 1 1 calc R . . . .
C17 C -0.13366(19) 1.04286(18) 0.72934(10) 0.0445(4) Uani 1 1 d . . . . .
C18 C -0.2452(2) 0.9456(2) 0.72609(12) 0.0547(5) Uani 1 1 d . . . . .
C19 C -0.0002(2) 1.0071(3) 0.79055(13) 0.0697(7) Uani 1 1 d . . . . .
H19A H 0.0708 1.0713 0.7926 0.105 Uiso 1 1 calc GR . . . .
H19B H 0.0367 0.9295 0.7747 0.105 Uiso 1 1 calc GR . . . .
H19C H -0.0235 0.9979 0.8430 0.105 Uiso 1 1 calc GR . . . .
C20 C -0.1973(3) 1.16507(19) 0.75047(13) 0.0595(5) Uani 1 1 d . . . . .
H20A H -0.2809 1.1842 0.7102 0.089 Uiso 1 1 calc GR . . . .
H20B H -0.1282 1.2308 0.7522 0.089 Uiso 1 1 calc GR . . . .
H20C H -0.2231 1.1577 0.8024 0.089 Uiso 1 1 calc GR . . . .


_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 C11 1.215(2) . ?
O2 C10 1.393(2) . ?
O2 C17 1.445(2) . ?
N1 H1 0.85(2) . ?
N1 C7 1.421(2) . ?
N1 C11 1.352(3) . ?
N2 C12 1.336(2) . ?
N2 C16 1.332(3) . ?
N3 C18 1.141(3) . ?
C1 H1A 0.9300 . ?
C1 C2 1.360(3) . ?
C1 C6 1.419(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.362(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.409(3) . ?
C5 C6 1.427(3) . ?
C5 C10 1.423(2) . ?
C6 C7 1.418(3) . ?
C7 C8 1.362(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.409(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.361(3) . ?
C11 C12 1.505(2) . ?
C12 C13 1.377(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.481(3) . ?
C17 C19 1.518(3) . ?
C17 C20 1.514(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C10 O2 C17 118.98(13) . . ?
C7 N1 H1 116.8(15) . . ?
C11 N1 H1 117.3(15) . . ?
C11 N1 C7 125.82(15) . . ?
C16 N2 C12 116.75(19) . . ?
C2 C1 H1A 119.3 . . ?
C2 C1 C6 121.4(2) . . ?
C6 C1 H1A 119.3 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.47(19) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.9(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.31(17) . . ?
C4 C5 C10 122.69(17) . . ?
C10 C5 C6 118.00(17) . . ?
C1 C6 C5 117.58(19) . . ?
C7 C6 C1 123.27(17) . . ?
C7 C6 C5 119.15(16) . . ?
C6 C7 N1 118.50(16) . . ?
C8 C7 N1 120.70(18) . . ?
C8 C7 C6 120.78(16) . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.36(18) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.41(17) . . ?
C10 C9 H9 119.8 . . ?
O2 C10 C5 117.05(16) . . ?
C9 C10 O2 121.48(16) . . ?
C9 C10 C5 121.25(16) . . ?
O1 C11 N1 124.79(17) . . ?
O1 C11 C12 121.18(18) . . ?
N1 C11 C12 114.02(15) . . ?
N2 C12 C11 117.07(17) . . ?
N2 C12 C13 123.70(17) . . ?
C13 C12 C11 119.23(17) . . ?
C12 C13 H13 121.0 . . ?
C12 C13 C14 118.0(2) . . ?
C14 C13 H13 121.0 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.41(19) . . ?
C16 C15 H15 120.8 . . ?
N2 C16 C15 123.9(2) . . ?
N2 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
O2 C17 C18 108.58(15) . . ?
O2 C17 C19 112.82(15) . . ?
O2 C17 C20 105.42(15) . . ?
C18 C17 C19 110.28(18) . . ?
C18 C17 C20 107.19(16) . . ?
C20 C17 C19 112.27(18) . . ?
N3 C18 C17 177.1(2) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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 O2 0.85(2) 2.74(2) 3.318(2) 127.3(17) 3_576

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 C11 C12 N2 178.20(19) . . . . ?
O1 C11 C12 C13 -1.9(3) . . . . ?
N1 C7 C8 C9 -176.05(17) . . . . ?
N1 C11 C12 N2 -2.8(2) . . . . ?
N1 C11 C12 C13 177.09(17) . . . . ?
N2 C12 C13 C14 -1.1(3) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C1 C6 C7 N1 -3.9(3) . . . . ?
C1 C6 C7 C8 177.98(19) . . . . ?
C2 C1 C6 C5 -0.6(3) . . . . ?
C2 C1 C6 C7 178.7(2) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C3 C4 C5 C10 179.7(2) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
C4 C5 C6 C7 -177.96(16) . . . . ?
C4 C5 C10 O2 5.3(2) . . . . ?
C4 C5 C10 C9 -179.97(18) . . . . ?
C5 C6 C7 N1 175.34(16) . . . . ?
C5 C6 C7 C8 -2.7(3) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
C6 C5 C10 O2 -173.97(15) . . . . ?
C6 C5 C10 C9 0.7(3) . . . . ?
C6 C7 C8 C9 2.0(3) . . . . ?
C7 N1 C11 O1 -2.4(3) . . . . ?
C7 N1 C11 C12 178.58(17) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C8 C9 C10 O2 172.94(16) . . . . ?
C8 C9 C10 C5 -1.5(3) . . . . ?
C10 O2 C17 C18 -75.6(2) . . . . ?
C10 O2 C17 C19 46.9(2) . . . . ?
C10 O2 C17 C20 169.79(16) . . . . ?
C10 C5 C6 C1 -179.30(17) . . . . ?
C10 C5 C6 C7 1.4(2) . . . . ?
C11 N1 C7 C6 132.2(2) . . . . ?
C11 N1 C7 C8 -49.7(3) . . . . ?
C11 C12 C13 C14 179.06(17) . . . . ?
C12 N2 C16 C15 -0.3(3) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C13 C14 C15 C16 1.2(3) . . . . ?
C14 C15 C16 N2 -0.9(4) . . . . ?
C16 N2 C12 C11 -178.77(18) . . . . ?
C16 N2 C12 C13 1.4(3) . . . . ?
C17 O2 C10 C5 -110.50(18) . . . . ?
C17 O2 C10 C9 74.8(2) . . . . ?

_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 1.215
_oxdiff_exptl_absorpt_empirical_full_min 0.893
