# 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_1357
_database_code_depnum_ccdc_archive 'CCDC 2194562'
loop_
_audit_author_name
_audit_author_address
'Shuowen Wang'
;Qinhu Apartment, Xiangtan University, Xiangtan City, Hunan Province
China
;
_audit_update_record             
;
2022-08-03 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;
_audit_creation_date             2022-03-30
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H15 N O3'
_chemical_formula_sum            'C21 H15 N O3'
_chemical_formula_weight         329.34
_chemical_absolute_configuration ?
_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'
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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   15.55070(17)
_cell_length_b                   14.54247(18)
_cell_length_c                   7.17802(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1623.28(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4537
_cell_measurement_temperature    219.99(10)
_cell_measurement_theta_max      70.8860
_cell_measurement_theta_min      4.1520
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7012
_diffrn_reflns_point_group_measured_fraction_full 0.669
_diffrn_reflns_point_group_measured_fraction_max 0.568
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         86.363
_diffrn_reflns_theta_min         3.039
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      219.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  83.00   0.50    0.50    --   42.30 -82.00 -30.00  228
  2  ω     21.00  54.00   0.50    0.50    --   42.30  57.00-180.00   66
  3  ω     18.00  45.00   0.50    0.50    --   42.30 -38.00 -30.00   54
  4  ω    104.00 130.00   0.50    0.50    --  101.60 -63.00 -60.00   52
  5  ω     23.00 111.00   0.50    0.50    --  101.60 -50.00 -60.00  176
  6  ω     60.00 120.00   0.50    0.50    --  101.60 -63.00 120.00  120
  7  ω     13.00 101.00   0.50    0.50    --  101.60 -63.00-150.00  176
  8  ω     12.00  96.00   0.50    0.50    --  101.60 -63.00 -60.00  168
  9  ω     16.00  42.00   0.50    0.50    --   42.30 -82.00-180.00   52
 10  ω    108.00 133.00   0.50    0.50    --  101.60 -50.00  30.00   50
 11  ω     64.00  90.00   0.50    0.50    --  101.60 -50.00  30.00   52
 12  ω    103.00 129.00   0.50    0.50    --   42.30  77.00 -60.00   52
 13  ω     85.00 132.00   0.50    0.50    --   42.30  77.00  30.00   94
 14  ω     87.00 130.00   0.50    0.50    --   42.30  77.00  60.00   86
 15  ω     26.00  52.00   0.50    0.50    --  101.60 -50.00  90.00   52
 16  ω    142.00 168.00   0.50    0.50    --  101.60  77.00  60.00   52
 17  ω    104.00 137.00   0.50    0.50    --  101.60  77.00  60.00   66
 18  ω     75.00 109.00   0.50    0.50    --  101.60 -50.00 150.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0707244000
_diffrn_orient_matrix_UB_12      0.0620762000
_diffrn_orient_matrix_UB_13      -0.0821061000
_diffrn_orient_matrix_UB_21      -0.0673323000
_diffrn_orient_matrix_UB_22      0.0753725000
_diffrn_orient_matrix_UB_23      -0.0382396000
_diffrn_orient_matrix_UB_31      0.0166181000
_diffrn_orient_matrix_UB_32      0.0410248000
_diffrn_orient_matrix_UB_33      0.1946549000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.237
_reflns_Friedel_fraction_full    0.299
_reflns_Friedel_fraction_max     0.237
_reflns_number_gt                2023
_reflns_number_total             2091
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 384 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.22(14)
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2091
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.209
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²+0.2167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0858
_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, All O(H) groups
2. Restrained distances
 C1-C7
 1.3 with sigma of 0.01
3. Rigid bond restraints
 C1, C7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C1 \\sim C7: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C6(H6), C8(H8), C17(H17), C18(H18), C19(H19),
  C20(H20), C21(H21)
5.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
5.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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
O1 O 0.48916(9) 0.51963(9) 0.4841(3) 0.0438(4) Uani 1 1 d . . . . .
O2 O 0.79132(10) 0.46502(10) 0.3601(3) 0.0467(5) Uani 1 1 d . . . . .
O3 O 0.87382(9) 0.63442(9) 0.4390(3) 0.0387(4) Uani 1 1 d . . . . .
H3 H 0.879250 0.579702 0.414043 0.058 Uiso 1 1 calc R U . . .
N1 N 0.63421(11) 0.47130(10) 0.4105(3) 0.0350(4) Uani 1 1 d . . . . .
C1 C 0.49811(13) 0.73280(11) 0.5093(3) 0.0314(4) Uani 1 1 d D U . . .
C2 C 0.42988(14) 0.70172(13) 0.3908(4) 0.0370(5) Uani 1 1 d . . . . .
H2 H 0.442810 0.655828 0.305018 0.044 Uiso 1 1 calc R U . . .
C3 C 0.34230(14) 0.73603(14) 0.3937(4) 0.0439(6) Uani 1 1 d . . . . .
H3A H 0.301846 0.713398 0.310005 0.053 Uiso 1 1 calc R U . . .
C4 C 0.32016(15) 0.80062(14) 0.5180(5) 0.0479(7) Uani 1 1 d . . . . .
H4 H 0.264617 0.824119 0.524507 0.057 Uiso 1 1 calc R U . . .
C5 C 0.38639(16) 0.83099(14) 0.6389(4) 0.0453(6) Uani 1 1 d . . . . .
H5 H 0.372451 0.875192 0.727482 0.054 Uiso 1 1 calc R U . . .
C6 C 0.47469(15) 0.79787(14) 0.6341(4) 0.0368(5) Uani 1 1 d . . . . .
H6 H 0.515050 0.821482 0.716851 0.044 Uiso 1 1 calc R U . . .
C7 C 0.59360(13) 0.70198(12) 0.4971(3) 0.0304(4) Uani 1 1 d D U . . .
C8 C 0.66629(13) 0.76223(12) 0.5055(3) 0.0308(4) Uani 1 1 d . . . . .
H8 H 0.652772 0.823569 0.527537 0.037 Uiso 1 1 calc R U . . .
C9 C 0.75907(13) 0.74339(11) 0.4851(3) 0.0297(4) Uani 1 1 d . . . . .
C10 C 0.78453(13) 0.65614(13) 0.4562(3) 0.0308(5) Uani 1 1 d . . . . .
C11 C 0.71393(12) 0.59704(12) 0.4447(3) 0.0308(5) Uani 1 1 d . . . . .
C12 C 0.62164(13) 0.61735(12) 0.4672(3) 0.0302(4) Uani 1 1 d . . . . .
C13 C 0.56912(13) 0.53389(12) 0.4566(3) 0.0327(5) Uani 1 1 d . . . . .
C14 C 0.72215(13) 0.50434(12) 0.4008(3) 0.0336(5) Uani 1 1 d . . . . .
C15 C 0.61222(15) 0.38156(13) 0.3766(4) 0.0449(6) Uani 1 1 d . . . . .
H15A H 0.640612 0.342362 0.464895 0.067 Uiso 1 1 calc R U . . .
H15B H 0.629572 0.364980 0.252701 0.067 Uiso 1 1 calc R U . . .
H15C H 0.551089 0.374479 0.388416 0.067 Uiso 1 1 calc R U . . .
C16 C 0.82764(13) 0.81481(12) 0.4907(3) 0.0320(5) Uani 1 1 d . . . . .
C17 C 0.91135(15) 0.80653(14) 0.5817(3) 0.0361(5) Uani 1 1 d . . . . .
H17 H 0.925092 0.750165 0.635162 0.043 Uiso 1 1 calc R U . . .
C18 C 0.97152(17) 0.87590(15) 0.5943(4) 0.0451(6) Uani 1 1 d . . . . .
H18 H 1.023855 0.868458 0.655229 0.054 Uiso 1 1 calc R U . . .
C19 C 0.94893(17) 0.95380(14) 0.5131(4) 0.0525(7) Uani 1 1 d . . . . .
H19 H 0.985969 1.003962 0.517253 0.063 Uiso 1 1 calc R U . . .
C20 C 0.86753(17) 0.96203(15) 0.4180(5) 0.0507(7) Uani 1 1 d . . . . .
H20 H 0.855506 1.017709 0.359817 0.061 Uiso 1 1 calc R U . . .
C21 C 0.80603(15) 0.89360(13) 0.4066(4) 0.0392(5) Uani 1 1 d . . . . .
H21 H 0.753855 0.901685 0.345421 0.047 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
O1 C13 1.276(2) . ?
O2 C14 1.253(3) . ?
O3 H3 0.8200 . ?
O3 C10 1.429(2) . ?
N1 C13 1.401(3) . ?
N1 C14 1.451(3) . ?
N1 C15 1.371(2) . ?
C1 C2 1.433(3) . ?
C1 C6 1.353(3) . ?
C1 C7 1.554(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.451(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.340(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.417(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.456(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.431(3) . ?
C7 C12 1.323(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.476(3) . ?
C9 C10 1.345(2) . ?
C9 C16 1.489(3) . ?
C10 C11 1.397(3) . ?
C11 C12 1.474(3) . ?
C11 C14 1.390(3) . ?
C12 C13 1.465(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.462(3) . ?
C16 C21 1.338(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.322(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.443(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(3) . ?
C21 H21 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
C10 O3 H3 109.5 . . ?
C13 N1 C14 118.49(15) . . ?
C15 N1 C13 118.70(17) . . ?
C15 N1 C14 122.81(17) . . ?
C2 C1 C7 125.65(19) . . ?
C6 C1 C2 114.47(19) . . ?
C6 C1 C7 119.8(2) . . ?
C1 C2 H2 117.3 . . ?
C1 C2 C3 125.3(2) . . ?
C3 C2 H2 117.3 . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 H4 122.0 . . ?
C3 C4 C5 116.0(2) . . ?
C5 C4 H4 122.0 . . ?
C4 C5 H5 117.7 . . ?
C4 C5 C6 124.6(2) . . ?
C6 C5 H5 117.7 . . ?
C1 C6 C5 120.1(2) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C1 125.15(16) . . ?
C12 C7 C1 126.34(18) . . ?
C12 C7 C8 108.42(18) . . ?
C7 C8 H8 114.6 . . ?
C7 C8 C9 130.86(16) . . ?
C9 C8 H8 114.6 . . ?
C8 C9 C16 124.61(16) . . ?
C10 C9 C8 118.56(17) . . ?
C10 C9 C16 116.82(18) . . ?
C9 C10 O3 120.51(17) . . ?
C9 C10 C11 110.99(18) . . ?
C11 C10 O3 128.50(17) . . ?
C10 C11 C12 129.45(17) . . ?
C14 C11 C10 122.53(18) . . ?
C14 C11 C12 107.98(16) . . ?
C7 C12 C11 121.67(17) . . ?
C7 C12 C13 126.54(19) . . ?
C13 C12 C11 111.78(15) . . ?
O1 C13 N1 129.43(17) . . ?
O1 C13 C12 132.06(18) . . ?
N1 C13 C12 98.50(15) . . ?
O2 C14 N1 131.99(17) . . ?
O2 C14 C11 125.07(18) . . ?
C11 C14 N1 102.92(16) . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C9 126.33(18) . . ?
C21 C16 C9 113.91(19) . . ?
C21 C16 C17 119.73(18) . . ?
C16 C17 H17 117.5 . . ?
C18 C17 C16 125.0(2) . . ?
C18 C17 H17 117.5 . . ?
C17 C18 H18 122.7 . . ?
C19 C18 C17 114.7(2) . . ?
C19 C18 H18 122.7 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.9(2) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 117.5 . . ?
C21 C20 C19 125.1(2) . . ?
C21 C20 H20 117.5 . . ?
C16 C21 C20 114.6(2) . . ?
C16 C21 H21 122.7 . . ?
C20 C21 H21 122.7 . . ?

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
O3 C10 C11 C12 178.1(2) . . . . ?
O3 C10 C11 C14 -4.3(3) . . . . ?
C1 C2 C3 C4 -1.6(4) . . . . ?
C1 C7 C8 C9 -176.0(2) . . . . ?
C1 C7 C12 C11 175.5(2) . . . . ?
C1 C7 C12 C13 -6.0(4) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
C2 C1 C7 C8 134.7(2) . . . . ?
C2 C1 C7 C12 -41.4(4) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
C6 C1 C2 C3 1.6(3) . . . . ?
C6 C1 C7 C8 -41.7(3) . . . . ?
C6 C1 C7 C12 142.2(2) . . . . ?
C7 C1 C2 C3 -175.0(2) . . . . ?
C7 C1 C6 C5 176.37(19) . . . . ?
C7 C8 C9 C10 -1.2(4) . . . . ?
C7 C8 C9 C16 177.6(2) . . . . ?
C7 C12 C13 O1 -5.4(4) . . . . ?
C7 C12 C13 N1 176.0(2) . . . . ?
C8 C7 C12 C11 -1.1(3) . . . . ?
C8 C7 C12 C13 177.3(2) . . . . ?
C8 C9 C10 O3 -178.87(18) . . . . ?
C8 C9 C10 C11 1.9(3) . . . . ?
C8 C9 C16 C17 139.6(2) . . . . ?
C8 C9 C16 C21 -38.4(3) . . . . ?
C9 C10 C11 C12 -2.8(3) . . . . ?
C9 C10 C11 C14 174.8(2) . . . . ?
C9 C16 C17 C18 -175.8(2) . . . . ?
C9 C16 C21 C20 177.2(2) . . . . ?
C10 C9 C16 C17 -41.5(3) . . . . ?
C10 C9 C16 C21 140.5(2) . . . . ?
C10 C11 C12 C7 2.6(4) . . . . ?
C10 C11 C12 C13 -176.1(2) . . . . ?
C10 C11 C14 O2 -3.1(4) . . . . ?
C10 C11 C14 N1 178.4(2) . . . . ?
C11 C12 C13 O1 173.2(2) . . . . ?
C11 C12 C13 N1 -5.4(2) . . . . ?
C12 C7 C8 C9 0.6(3) . . . . ?
C12 C11 C14 O2 175.0(2) . . . . ?
C12 C11 C14 N1 -3.5(2) . . . . ?
C13 N1 C14 O2 -178.3(2) . . . . ?
C13 N1 C14 C11 0.0(3) . . . . ?
C14 N1 C13 O1 -175.3(2) . . . . ?
C14 N1 C13 C12 3.4(3) . . . . ?
C14 C11 C12 C7 -175.3(2) . . . . ?
C14 C11 C12 C13 6.0(3) . . . . ?
C15 N1 C13 O1 4.7(4) . . . . ?
C15 N1 C13 C12 -176.7(2) . . . . ?
C15 N1 C14 O2 1.7(4) . . . . ?
C15 N1 C14 C11 -179.9(2) . . . . ?
C16 C9 C10 O3 2.2(3) . . . . ?
C16 C9 C10 C11 -176.97(18) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
C17 C16 C21 C20 -1.0(4) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C18 C19 C20 C21 1.9(5) . . . . ?
C19 C20 C21 C16 -0.9(4) . . . . ?
C21 C16 C17 C18 2.1(4) . . . . ?

_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 1.442
_oxdiff_exptl_absorpt_empirical_full_min 0.750
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
