# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_exp_3536
_database_code_depnum_ccdc_archive 'CCDC 2114332'
loop_
_audit_author_name
_audit_author_address
'Deqiang Liang'
;Kunming University
China
;
_audit_update_record             
;
2021-10-07 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2019-09-11
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
5-acetyl-2-methyl-6-oxo-N,1-diphenyl-1,6-dihydropyridine-3-carboxamide
_chemical_formula_moiety         'C21 H18 N2 O3'
_chemical_formula_sum            'C21 H18 N2 O3'
_chemical_formula_weight         346.37
_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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.1439(10)
_cell_length_b                   9.6588(8)
_cell_length_c                   11.5840(13)
_cell_angle_alpha                92.542(8)
_cell_angle_beta                 98.729(10)
_cell_angle_gamma                97.055(9)
_cell_volume                     891.98(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2034
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5730
_cell_measurement_theta_min      3.8780
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85441
_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_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5461
_diffrn_reflns_theta_full        67.06
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         3.87
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9925
_diffrn_measured_fraction_theta_max 0.9731
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -43.00   1.00    1.00    --    0.00 -57.00 -90.00   26
  2  ω    -30.00  -4.00   1.00    1.00    --    0.00 -57.00 -90.00   26
  3  ω     -8.00  21.00   1.00    1.00    --    0.00  57.00  30.00   29
  4  ω     39.00  66.00   1.00    1.00    --    0.00  57.00  30.00   27
  5  ω    -16.00  11.00   1.00    1.00    --   54.00 -19.00 -60.00   27
  6  ω      1.00  74.00   1.00    1.00    --   54.00 -57.00 -60.00   73
  7  ω     30.00 126.00   1.00    1.00    --   54.00  37.00 120.00   96
  8  ω     41.00 106.00   1.00    1.00    --   54.00-125.00 150.00   65
  9  ω     16.00  67.00   1.00    1.00    --   54.00 -19.00 -60.00   51
 10  ω     -5.00  39.00   1.00    1.00    --   54.00 -57.00 150.00   44
 11  ω    -10.00  71.00   1.00    1.00    --   54.00 -57.00-150.00   81
 12  ω     66.00 105.00   1.00    1.00    --  108.00-111.00-120.00   39
 13  ω     86.00 175.00   1.00    1.00    --  108.00  37.00   0.00   89
 14  ω    103.00 174.00   1.00    1.00    --  108.00 111.00-180.00   71
 15  ω     65.00 100.00   1.00    1.00    --  108.00 -25.00  90.00   35
 16  ω     73.00 103.00   1.00    1.00    --  108.00-111.00 -30.00   30
 17  ω     88.00 168.00   1.00    1.00    --  108.00  50.00-120.00   80
 18  ω    142.00 172.00   1.00    1.00    --  108.00  50.00 -90.00   30
 19  ω     90.00 124.00   1.00    1.00    --  108.00  50.00 -90.00   34
 20  ω     40.00 126.00   1.00    1.00    --  108.00 -63.00-150.00   86
 21  ω     92.00 173.00   1.00    1.00    --  108.00  50.00 -60.00   81
 22  ω     44.00 108.00   1.00    1.00    --  108.00-111.00  30.00   64
 23  ω     65.00 112.00   1.00    1.00    --  108.00-111.00 120.00   47
 24  ω     37.00  63.00   1.00    1.00    --  108.00-111.00 120.00   26
 25  ω     71.00 116.00   1.00    1.00    --  108.00 178.00 120.00   45
 26  ω     40.00 130.00   1.00    1.00    --  108.00 -63.00  90.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0993267000
_diffrn_orient_matrix_UB_12      0.1158295000
_diffrn_orient_matrix_UB_13      0.0880988000
_diffrn_orient_matrix_UB_21      0.1406800000
_diffrn_orient_matrix_UB_22      0.0159053000
_diffrn_orient_matrix_UB_23      -0.0754755000
_diffrn_orient_matrix_UB_31      -0.0872524000
_diffrn_orient_matrix_UB_32      0.1107549000
_diffrn_orient_matrix_UB_33      -0.0687062000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2613
_reflns_number_total             3166
_reflns_odcompleteness_completeness 99.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(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    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0069(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0427
_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     
'calc w=1/[σ²(Fo²)+(0.0635P)²+0.1338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1247
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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 Riding coordinates:
 C14(H1A)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0591(2) 0.11040(17) -0.19108(15) 0.0548(4) Uani 1 1 d . . .
H1 H -0.0223 0.1344 -0.1484 0.066 Uiso 1 1 calc R . .
C2 C 0.0178(3) 0.0115(2) -0.28517(18) 0.0684(5) Uani 1 1 d . . .
H2 H -0.0922 -0.0312 -0.3056 0.082 Uiso 1 1 calc R . .
C3 C 0.1377(3) -0.0233(2) -0.34790(18) 0.0754(6) Uani 1 1 d . . .
H3 H 0.1091 -0.0894 -0.4109 0.091 Uiso 1 1 calc R . .
C4 C 0.3000(3) 0.0391(2) -0.31793(19) 0.0810(7) Uani 1 1 d . . .
H4 H 0.3813 0.0150 -0.3606 0.097 Uiso 1 1 calc R . .
C5 C 0.3435(2) 0.1382(2) -0.22428(17) 0.0660(5) Uani 1 1 d . . .
H5 H 0.4535 0.1810 -0.2040 0.079 Uiso 1 1 calc R . .
C6 C 0.2221(2) 0.17201(15) -0.16218(13) 0.0453(4) Uani 1 1 d . . .
C7 C 0.3263(3) 0.08571(17) 0.06218(16) 0.0651(5) Uani 1 1 d . . .
H7A H 0.2155 0.0371 0.0595 0.098 Uiso 1 1 calc R . .
H7B H 0.3928 0.0744 0.1362 0.098 Uiso 1 1 calc R . .
H7C H 0.3769 0.0480 0.0002 0.098 Uiso 1 1 calc R . .
C8 C 0.31648(19) 0.23779(15) 0.04766(13) 0.0441(4) Uani 1 1 d . . .
C9 C 0.35636(19) 0.33930(16) 0.13842(13) 0.0439(4) Uani 1 1 d . . .
C10 C 0.33396(19) 0.47762(16) 0.11479(13) 0.0439(4) Uani 1 1 d . . .
H10 H 0.3589 0.5458 0.1763 0.053 Uiso 1 1 calc R . .
C11 C 0.27712(19) 0.51673(15) 0.00538(13) 0.0426(4) Uani 1 1 d . . .
C12 C 0.25396(18) 0.41617(15) -0.09282(13) 0.0424(4) Uani 1 1 d . . .
C13 C 0.2390(2) 0.66294(16) -0.00792(15) 0.0507(4) Uani 1 1 d . . .
C14 C 0.1414(3) 0.7030(2) -0.11855(19) 0.0767(6) Uani 1 1 d . . .
H14A H 0.1093 0.7942 -0.1062 0.115 Uiso 1 1 calc R . .
H14B H 0.0428 0.6363 -0.1410 0.115 Uiso 1 1 calc R . .
H14C H 0.2094 0.7042 -0.1794 0.115 Uiso 1 1 calc R . .
H1A H 0.5939 0.4629 0.2750 0.092 Uiso 1 1 d R . .
C15 C 0.4118(2) 0.30203(17) 0.26157(14) 0.0489(4) Uani 1 1 d . . .
C16 C 0.6279(2) 0.38277(19) 0.43565(13) 0.0506(4) Uani 1 1 d . . .
C17 C 0.6027(3) 0.2697(2) 0.50285(15) 0.0633(5) Uani 1 1 d . . .
H17 H 0.5196 0.1954 0.4762 0.076 Uiso 1 1 calc R . .
C18 C 0.7034(3) 0.2688(3) 0.61073(16) 0.0751(6) Uani 1 1 d . . .
H18 H 0.6877 0.1924 0.6559 0.090 Uiso 1 1 calc R . .
C19 C 0.8243(3) 0.3767(3) 0.65204(16) 0.0790(7) Uani 1 1 d . . .
H19 H 0.8924 0.3731 0.7237 0.095 Uiso 1 1 calc R . .
C20 C 0.8448(3) 0.4912(3) 0.58678(18) 0.0804(7) Uani 1 1 d . . .
H20 H 0.9249 0.5668 0.6155 0.097 Uiso 1 1 calc R . .
C21 C 0.7469(2) 0.4947(2) 0.47841(16) 0.0675(5) Uani 1 1 d . . .
H21 H 0.7614 0.5723 0.4346 0.081 Uiso 1 1 calc R . .
N1 N 0.54109(18) 0.39051(14) 0.32028(11) 0.0517(4) Uani 1 1 d . . .
N2 N 0.26563(16) 0.27608(12) -0.06358(10) 0.0421(3) Uani 1 1 d . . .
O1 O 0.34416(18) 0.19999(14) 0.30272(11) 0.0736(4) Uani 1 1 d . . .
O2 O 0.22626(16) 0.43930(11) -0.19683(9) 0.0557(3) Uani 1 1 d . . .
O3 O 0.2809(2) 0.74853(13) 0.07472(12) 0.0800(5) Uani 1 1 d . . .


_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
C1 H1 0.9300 . ?
C1 C2 1.389(2) . ?
C1 C6 1.371(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(3) . ?
C6 N2 1.4589(19) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C8 1.496(2) . ?
C8 C9 1.378(2) . ?
C8 N2 1.3735(19) . ?
C9 C10 1.404(2) . ?
C9 C15 1.503(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(2) . ?
C11 C12 1.437(2) . ?
C11 C13 1.492(2) . ?
C12 N2 1.4203(19) . ?
C12 O2 1.2273(18) . ?
C13 C14 1.495(2) . ?
C13 O3 1.216(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N1 1.346(2) . ?
C15 O1 1.221(2) . ?
C16 C17 1.382(3) . ?
C16 C21 1.379(3) . ?
C16 N1 1.4235(19) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.358(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(3) . ?
C21 H21 0.9300 . ?
N1 H1A 0.9880 . ?

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
C2 C1 H1 120.6 . . ?
C6 C1 H1 120.6 . . ?
C6 C1 C2 118.86(18) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.47(18) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.97(18) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.99(18) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 N2 118.95(15) . . ?
C5 C6 C1 121.33(15) . . ?
C5 C6 N2 119.72(14) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
C9 C8 C7 123.84(14) . . ?
N2 C8 C7 116.96(14) . . ?
N2 C8 C9 119.19(13) . . ?
C8 C9 C10 118.53(13) . . ?
C8 C9 C15 120.98(13) . . ?
C10 C9 C15 120.37(14) . . ?
C9 C10 H10 118.5 . . ?
C11 C10 C9 123.01(14) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C12 119.37(13) . . ?
C10 C11 C13 118.65(14) . . ?
C12 C11 C13 121.97(13) . . ?
N2 C12 C11 115.03(13) . . ?
O2 C12 C11 126.96(14) . . ?
O2 C12 N2 118.01(13) . . ?
C11 C13 C14 120.96(15) . . ?
O3 C13 C11 119.21(15) . . ?
O3 C13 C14 119.73(16) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C9 113.89(13) . . ?
O1 C15 C9 122.03(14) . . ?
O1 C15 N1 124.07(15) . . ?
C17 C16 N1 123.84(16) . . ?
C21 C16 C17 119.86(16) . . ?
C21 C16 N1 116.27(16) . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.89(19) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(2) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.26(18) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 119.9(2) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C15 N1 H1A 116.6 . . ?
C15 N1 C16 128.38(14) . . ?
C16 N1 H1A 114.4 . . ?
C8 N2 C6 121.00(12) . . ?
C8 N2 C12 124.05(12) . . ?
C12 N2 C6 114.94(12) . . ?

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
C1 C2 C3 C4 0.1(3) . . . . ?
C1 C6 N2 C8 90.50(19) . . . . ?
C1 C6 N2 C12 -90.61(17) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
C2 C1 C6 N2 179.86(15) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C4 C5 C6 N2 -179.92(18) . . . . ?
C5 C6 N2 C8 -89.8(2) . . . . ?
C5 C6 N2 C12 89.06(19) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C7 C8 C9 C10 -176.81(16) . . . . ?
C7 C8 C9 C15 -0.8(2) . . . . ?
C7 C8 N2 C6 0.5(2) . . . . ?
C7 C8 N2 C12 -178.25(15) . . . . ?
C8 C9 C10 C11 -1.2(2) . . . . ?
C8 C9 C15 N1 137.76(16) . . . . ?
C8 C9 C15 O1 -42.0(2) . . . . ?
C9 C8 N2 C6 -179.94(14) . . . . ?
C9 C8 N2 C12 1.3(2) . . . . ?
C9 C10 C11 C12 -6.2(2) . . . . ?
C9 C10 C11 C13 173.04(14) . . . . ?
C9 C15 N1 C16 -177.24(15) . . . . ?
C10 C9 C15 N1 -46.3(2) . . . . ?
C10 C9 C15 O1 133.89(19) . . . . ?
C10 C11 C12 N2 10.4(2) . . . . ?
C10 C11 C12 O2 -169.35(16) . . . . ?
C10 C11 C13 C14 -166.07(18) . . . . ?
C10 C11 C13 O3 10.2(3) . . . . ?
C11 C12 N2 C6 172.87(13) . . . . ?
C11 C12 N2 C8 -8.3(2) . . . . ?
C12 C11 C13 C14 13.2(3) . . . . ?
C12 C11 C13 O3 -170.57(16) . . . . ?
C13 C11 C12 N2 -168.82(13) . . . . ?
C13 C11 C12 O2 11.4(3) . . . . ?
C15 C9 C10 C11 -177.21(14) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C17 C16 C21 C20 2.3(3) . . . . ?
C17 C16 N1 C15 7.7(3) . . . . ?
C17 C18 C19 C20 1.6(3) . . . . ?
C18 C19 C20 C21 -2.0(3) . . . . ?
C19 C20 C21 C16 0.1(3) . . . . ?
C21 C16 C17 C18 -2.7(3) . . . . ?
C21 C16 N1 C15 -174.46(18) . . . . ?
N1 C16 C17 C18 175.10(17) . . . . ?
N1 C16 C21 C20 -175.65(17) . . . . ?
N2 C8 C9 C10 3.7(2) . . . . ?
N2 C8 C9 C15 179.72(14) . . . . ?
O1 C15 N1 C16 2.6(3) . . . . ?
O2 C12 N2 C6 -7.3(2) . . . . ?
O2 C12 N2 C8 171.52(14) . . . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.400
_oxdiff_exptl_absorpt_empirical_full_min 0.791

