# 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_202121343
_database_code_depnum_ccdc_archive 'CCDC 2127377'
loop_
_audit_author_name
_audit_author_address
'zhang zhipeng'
;zzu
China
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;
_audit_creation_date             2021-12-04
_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         'C18 H15 N O2'
_chemical_formula_sum            'C18 H15 N O2'
_chemical_formula_weight         277.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O3N2Cl1
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.2600(5)
_cell_length_b                   5.69779(8)
_cell_length_c                   18.9861(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.276(2)
_cell_angle_gamma                90
_cell_volume                     2815.92(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3218
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.0040
_cell_measurement_theta_min      4.8620
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95388
_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    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9601
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.811
_diffrn_reflns_theta_min         3.396
_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 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  35.00   0.50    2.00    --  -33.50  57.00 -30.00  174
  2  ω    -52.00  35.00   0.50    2.00    --  -33.50  57.00-180.00  174
  3  ω     -4.00  77.00   0.50    2.00    --   36.47 -99.00-150.00  162
  4  ω     11.00  51.00   0.50    2.00    --   36.47  77.00  60.00   80
  5  ω     58.00 102.00   0.50    2.00    --   36.47 178.00  90.00   88
  6  ω     31.00  69.00   0.50    2.00    --   36.47  77.00  90.00   76
  7  ω     32.00 108.00   0.50    2.00    --   36.47   0.00  30.00  152
  8  ω     18.00 105.00   0.50    2.00    --   36.47  57.00-180.00  174
  9  ω     32.00  69.00   0.50    2.00    --   36.47 -99.00  30.00   74
 10  ω     80.00 109.00   0.50    2.00    --   36.47 178.00  60.00   58
 11  ω     80.00 105.00   0.50    2.00    --   36.47  77.00  60.00   50
 12  ω     63.00  95.00   0.50    2.00    --   36.47  77.00-180.00   64
 13  ω    -29.00  -3.00   0.50    2.00    --   36.47   0.00  30.00   52
 14  ω     29.00  59.00   0.50    2.00    --   36.47  77.00-180.00   60
 15  ω     19.00  49.00   0.50    2.00    --   36.47  57.00 -90.00   60
 16  ω     76.00 102.00   0.50    6.00    --  108.00 -61.00  90.00   52
 17  ω     63.00 128.00   0.50    6.00    --  108.00 -45.00  30.00  130
 18  ω     40.00  86.00   0.50    6.00    --  108.00 -45.00 -30.00   92
 19  ω     52.00 107.00   0.50    6.00    --  108.00 -94.00 150.00  110
 20  ω     89.00 175.00   0.50    6.00    --  108.00  61.00  30.00  172
 21  ω    101.00 166.00   0.50    6.00    --  108.00 103.00  84.00  130
 22  ω     90.00 149.00   0.50    6.00    --  108.00  77.00 -60.00  118
 23  ω     83.00 175.00   0.50    6.00    --  108.00  77.00 120.00  184
 24  ω     38.00 112.00   0.50    6.00    --  108.00-111.00 -60.00  148
 25  ω     94.00 120.00   0.50    6.00    --  108.00 -45.00 -30.00   52
 26  ω     91.00 166.00   0.50    6.00    --  108.00  45.00-180.00  150
 27  ω     98.00 174.00   0.50    6.00    --  108.00  61.00-150.00  152
 28  ω     61.00 109.00   0.50    6.00    --  108.00 -94.00 -30.00   96
 29  ω     40.00  83.00   0.50    6.00    --  108.00 -30.00 150.00   86
 30  ω     46.00 110.00   0.50    6.00    --  108.00 -94.00  60.00  128
;
_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      0.0352967000
_diffrn_orient_matrix_UB_12      -0.2170144000
_diffrn_orient_matrix_UB_13      0.0133241000
_diffrn_orient_matrix_UB_21      -0.0427993000
_diffrn_orient_matrix_UB_22      -0.1420919000
_diffrn_orient_matrix_UB_23      -0.0546022000
_diffrn_orient_matrix_UB_31      0.0206269000
_diffrn_orient_matrix_UB_32      0.0763798000
_diffrn_orient_matrix_UB_33      -0.0637127000
_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                2241
_reflns_number_total             2674
_reflns_odcompleteness_completeness 99.93
_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         0.180
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.023
_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)+(0.0546P)²+1.3799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1160
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18)
2.c X=CH2 refined with riding coordinates:
 C12(H12A,H12B)
;
_atom_sites_solution_hydrogens   geom
_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 0.39437(5) 0.5789(2) 0.44030(6) 0.0597(3) Uani 1 1 d . . . . .
O2 O 0.29100(4) 0.5091(2) 0.33305(7) 0.0551(3) Uani 1 1 d . . . . .
N1 N 0.41186(5) 0.6323(2) 0.32930(7) 0.0434(3) Uani 1 1 d . . . . .
C1 C 0.31175(7) 0.3664(3) 0.18304(10) 0.0588(5) Uani 1 1 d . . . . .
H1 H 0.2818 0.2831 0.1797 0.071 Uiso 1 1 calc R . . . .
C2 C 0.32628(8) 0.4149(4) 0.12048(10) 0.0642(5) Uani 1 1 d . . . . .
H2 H 0.3056 0.3652 0.0746 0.077 Uiso 1 1 calc R . . . .
C3 C 0.37088(8) 0.5354(3) 0.12546(9) 0.0577(4) Uani 1 1 d . . . . .
H3 H 0.3802 0.5632 0.0829 0.069 Uiso 1 1 calc R . . . .
C4 C 0.40244(7) 0.6168(3) 0.19294(9) 0.0497(4) Uani 1 1 d . . . . .
H4 H 0.4326 0.6986 0.1963 0.060 Uiso 1 1 calc R . . . .
C5 C 0.38705(6) 0.5707(3) 0.25470(8) 0.0416(3) Uani 1 1 d . . . . .
C6 C 0.34264(6) 0.4444(3) 0.25012(9) 0.0453(4) Uani 1 1 d . . . . .
C7 C 0.33767(6) 0.4095(3) 0.32589(9) 0.0440(4) Uani 1 1 d . . . . .
C8 C 0.38425(6) 0.5474(3) 0.37456(8) 0.0440(4) Uani 1 1 d . . . . .
C9 C 0.33719(7) 0.1559(3) 0.35252(10) 0.0519(4) Uani 1 1 d . . . . .
H9A H 0.3185 0.0537 0.3127 0.062 Uiso 1 1 calc R . . . .
H9B H 0.3718 0.0960 0.3733 0.062 Uiso 1 1 calc R . . . .
C10 C 0.31007(7) 0.1791(3) 0.41044(10) 0.0527(4) Uani 1 1 d . . . . .
C11 C 0.27737(8) 0.3932(4) 0.39162(12) 0.0655(5) Uani 1 1 d . . . . .
H11A H 0.2413 0.3505 0.3758 0.079 Uiso 1 1 calc R . . . .
H11B H 0.2836 0.4955 0.4342 0.079 Uiso 1 1 calc R . . . .
C12 C 0.31546(8) 0.0437(4) 0.46858(11) 0.0687(5) Uani 1 1 d . . . . .
H12A H 0.2979 0.0789 0.5024 0.082 Uiso 1 1 calc R . . . .
H12B H 0.3368 -0.0869 0.4758 0.082 Uiso 1 1 calc R . . . .
C13 C 0.45559(6) 0.7827(3) 0.35459(8) 0.0415(3) Uani 1 1 d . . . . .
C14 C 0.49499(6) 0.7198(3) 0.41630(9) 0.0489(4) Uani 1 1 d . . . . .
H14 H 0.4938 0.5774 0.4397 0.059 Uiso 1 1 calc R . . . .
C15 C 0.53635(7) 0.8698(4) 0.44319(10) 0.0589(5) Uani 1 1 d . . . . .
H15 H 0.5627 0.8290 0.4852 0.071 Uiso 1 1 calc R . . . .
C16 C 0.53859(7) 1.0788(4) 0.40802(11) 0.0620(5) Uani 1 1 d . . . . .
H16 H 0.5664 1.1791 0.4262 0.074 Uiso 1 1 calc R . . . .
C17 C 0.49960(7) 1.1392(3) 0.34596(10) 0.0567(4) Uani 1 1 d . . . . .
H17 H 0.5015 1.2795 0.3218 0.068 Uiso 1 1 calc R . . . .
C18 C 0.45757(6) 0.9932(3) 0.31903(9) 0.0478(4) Uani 1 1 d . . . . .
H18 H 0.4310 1.0359 0.2776 0.057 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 C8 1.2090(19) . ?
O2 C7 1.4356(19) . ?
O2 C11 1.434(2) . ?
N1 C5 1.4205(19) . ?
N1 C8 1.3868(19) . ?
N1 C13 1.4302(19) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(3) . ?
C1 C6 1.375(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(2) . ?
C5 C6 1.389(2) . ?
C6 C7 1.498(2) . ?
C7 C8 1.545(2) . ?
C7 C9 1.533(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.502(2) . ?
C10 C11 1.490(3) . ?
C10 C12 1.319(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9300 . ?
C12 H12B 0.9300 . ?
C13 C14 1.381(2) . ?
C13 C18 1.385(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(2) . ?
C18 H18 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
C11 O2 C7 109.42(13) . . ?
C5 N1 C13 125.85(12) . . ?
C8 N1 C5 110.25(13) . . ?
C8 N1 C13 123.54(13) . . ?
C2 C1 H1 120.8 . . ?
C6 C1 H1 120.8 . . ?
C6 C1 C2 118.47(17) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.81(17) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.41(16) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 121.4 . . ?
C5 C4 C3 117.17(16) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 N1 128.60(14) . . ?
C4 C5 C6 121.57(14) . . ?
C6 C5 N1 109.81(13) . . ?
C1 C6 C5 120.54(15) . . ?
C1 C6 C7 129.90(15) . . ?
C5 C6 C7 109.53(13) . . ?
O2 C7 C6 111.96(13) . . ?
O2 C7 C8 109.66(12) . . ?
O2 C7 C9 104.28(12) . . ?
C6 C7 C8 102.38(12) . . ?
C6 C7 C9 117.01(13) . . ?
C9 C7 C8 111.61(13) . . ?
O1 C8 N1 126.05(15) . . ?
O1 C8 C7 126.02(14) . . ?
N1 C8 C7 107.92(12) . . ?
C7 C9 H9A 111.3 . . ?
C7 C9 H9B 111.3 . . ?
H9A C9 H9B 109.2 . . ?
C10 C9 C7 102.29(13) . . ?
C10 C9 H9A 111.3 . . ?
C10 C9 H9B 111.3 . . ?
C11 C10 C9 106.62(14) . . ?
C12 C10 C9 127.20(18) . . ?
C12 C10 C11 126.12(17) . . ?
O2 C11 C10 106.77(14) . . ?
O2 C11 H11A 110.4 . . ?
O2 C11 H11B 110.4 . . ?
C10 C11 H11A 110.4 . . ?
C10 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
C10 C12 H12A 120.0 . . ?
C10 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C14 C13 N1 119.34(14) . . ?
C14 C13 C18 120.34(15) . . ?
C18 C13 N1 120.28(14) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.68(17) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.24(17) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.88(16) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.64(17) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 119.21(16) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?

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
O2 C7 C8 O1 56.8(2) . . . . ?
O2 C7 C8 N1 -122.14(14) . . . . ?
O2 C7 C9 C10 -32.43(16) . . . . ?
N1 C5 C6 C1 179.54(16) . . . . ?
N1 C5 C6 C7 -2.25(18) . . . . ?
N1 C13 C14 C15 -176.97(14) . . . . ?
N1 C13 C18 C17 178.00(14) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C1 C6 C7 O2 -61.4(2) . . . . ?
C1 C6 C7 C8 -178.78(18) . . . . ?
C1 C6 C7 C9 58.9(2) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
C2 C1 C6 C7 -177.19(18) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 N1 179.79(16) . . . . ?
C3 C4 C5 C6 1.3(2) . . . . ?
C4 C5 C6 C1 -1.7(3) . . . . ?
C4 C5 C6 C7 176.48(14) . . . . ?
C5 N1 C8 O1 -176.93(16) . . . . ?
C5 N1 C8 C7 1.99(17) . . . . ?
C5 N1 C13 C14 -136.74(16) . . . . ?
C5 N1 C13 C18 45.4(2) . . . . ?
C5 C6 C7 O2 120.61(15) . . . . ?
C5 C6 C7 C8 3.22(17) . . . . ?
C5 C6 C7 C9 -119.13(16) . . . . ?
C6 C1 C2 C3 0.8(3) . . . . ?
C6 C7 C8 O1 175.79(16) . . . . ?
C6 C7 C8 N1 -3.12(16) . . . . ?
C6 C7 C9 C10 -156.68(14) . . . . ?
C7 O2 C11 C10 -12.9(2) . . . . ?
C7 C9 C10 C11 24.97(18) . . . . ?
C7 C9 C10 C12 -152.4(2) . . . . ?
C8 N1 C5 C4 -178.51(16) . . . . ?
C8 N1 C5 C6 0.11(18) . . . . ?
C8 N1 C13 C14 50.9(2) . . . . ?
C8 N1 C13 C18 -126.93(16) . . . . ?
C8 C7 C9 C10 85.88(16) . . . . ?
C9 C7 C8 O1 -58.3(2) . . . . ?
C9 C7 C8 N1 122.83(14) . . . . ?
C9 C10 C11 O2 -8.7(2) . . . . ?
C11 O2 C7 C6 156.12(15) . . . . ?
C11 O2 C7 C8 -90.95(16) . . . . ?
C11 O2 C7 C9 28.69(18) . . . . ?
C12 C10 C11 O2 168.68(19) . . . . ?
C13 N1 C5 C4 8.3(3) . . . . ?
C13 N1 C5 C6 -173.11(14) . . . . ?
C13 N1 C8 O1 -3.5(3) . . . . ?
C13 N1 C8 C7 175.39(13) . . . . ?
C13 C14 C15 C16 -1.0(3) . . . . ?
C14 C13 C18 C17 0.2(2) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C15 C16 C17 C18 1.0(3) . . . . ?
C16 C17 C18 C13 -1.1(3) . . . . ?
C18 C13 C14 C15 0.9(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 1.134
_oxdiff_exptl_absorpt_empirical_full_min 0.922
