# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_3ab
_database_code_depnum_ccdc_archive 'CCDC 1969283'
loop_
_audit_author_name
_audit_author_address
'Bin Li'
;Henan Normal University
China
;
_audit_update_record             
;
2019-12-02 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;
_audit_creation_date             2019-11-30
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H18 N2 O3'
_chemical_formula_sum            'C21 H18 N2 O3'
_chemical_formula_weight         346.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 Cl1 N1'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6413(5)
_cell_length_b                   10.5539(7)
_cell_length_c                   10.6245(6)
_cell_angle_alpha                67.884(6)
_cell_angle_beta                 75.244(5)
_cell_angle_gamma                71.552(6)
_cell_volume                     841.33(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2927
_cell_measurement_temperature    297.9(4)
_cell_measurement_theta_max      72.3440
_cell_measurement_theta_min      4.5380
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6666
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.580
_diffrn_reflns_theta_min         4.547
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00 -39.00   1.00    1.00    --  -40.64 114.00   9.00   25
  2  ω   -125.00 -39.00   1.00    1.00    --  -40.64-173.00 139.00   86
  3  ω     90.00 115.00   1.00    1.00    --   40.64-173.00 139.00   25
  4  ω     28.00  53.00   1.00    1.00    --   40.64-114.00 -80.00   25
  5  ω     82.00 108.00   1.00    1.00    --  103.55 173.00 150.00   26
  6  ω     33.00 111.00   1.00    1.00    --  103.55-114.00 -80.00   78
  7  ω    115.00 140.00   1.00    1.00    --  103.55 114.00   9.00   25
  8  ω    116.00 142.00   1.00    1.00    --  103.55-173.00 139.00   26
  9  ω    -69.00  32.00   1.00    1.00    --  -40.64  57.00 120.00  101
 10  ω     18.00 110.00   1.00    1.00    --   40.64  57.00-150.00   92
 11  ω     19.00 100.00   1.00    1.00    --   40.64  38.00   0.00   81
 12  ω    100.00 168.00   1.00    1.00    --  103.55 111.00-120.00   68
 13  ω     42.00 129.00   1.00    1.00    --  103.55 -45.00 -90.00   87
 14  ω     34.00 105.00   1.00    1.00    --  103.55-111.00-180.00   71
 15  ω    101.00 170.00   1.00    1.00    --  103.55 111.00  60.00   69
 16  ω     72.00 141.00   1.00    1.00    --  103.55  77.00-150.00   69
 17  ω    152.00 177.00   1.00    1.00    --  103.55 111.00  90.00   25
 18  ω    101.00 156.00   1.00    1.00    --  103.55  77.00 -30.00   55
 19  ω    104.00 162.00   1.00    1.00    --  103.55 111.00 -30.00   58
 20  ω     39.00 104.00   1.00    1.00    --  103.55-111.00  90.00   65
 21  ω    108.00 152.00   1.00    1.00    --  103.55 111.00-150.00   44
 22  ω    153.00 178.00   1.00    1.00    --  103.55 111.00 -60.00   25
 23  ω    113.00 159.00   1.00    1.00    --  103.55  45.00 -60.00   46
 24  ω     79.00 107.00   1.00    1.00    --  103.55  45.00 -60.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0629196000
_diffrn_orient_matrix_UB_12      -0.1172932000
_diffrn_orient_matrix_UB_13      0.1285813000
_diffrn_orient_matrix_UB_21      0.0980076000
_diffrn_orient_matrix_UB_22      -0.0950066000
_diffrn_orient_matrix_UB_23      -0.0884898000
_diffrn_orient_matrix_UB_31      0.1503890000
_diffrn_orient_matrix_UB_32      0.0603678000
_diffrn_orient_matrix_UB_33      -0.0270348000
_diffrn_oxdiff_digest_frames     
;
0129aaddfcf194f3bb71f628c955a29e2d0002782c5
;
_diffrn_oxdiff_digest_hkl        
;
01093bf4ca775a244859eefae99ff57a1219c4
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2604
_reflns_number_total             3217
_reflns_odcompleteness_completeness 99.53
_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 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (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         0.233
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.055
_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)+(0.0690P)²+0.1670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1319
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_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
C1 C 0.6203(2) 0.75623(16) 0.57067(17) 0.0431(4) Uani 1 1 d . . . . .
N1 N 0.54094(17) 0.81224(14) 0.46220(15) 0.0466(3) Uani 1 1 d . . . . .
O1 O 0.8170(2) 0.35141(14) 0.15049(13) 0.0709(4) Uani 1 1 d . . . . .
C2 C 0.6257(2) 0.81664(18) 0.66696(19) 0.0502(4) Uani 1 1 d . . . . .
H2 H 0.5691 0.9096 0.6593 0.060 Uiso 1 1 calc R . . . .
N2 N 0.71133(16) 0.61770(13) 0.58529(13) 0.0399(3) Uani 1 1 d . . . . .
O2 O 0.97501(18) -0.21674(13) 0.33535(15) 0.0652(4) Uani 1 1 d . . . . .
C3 C 0.7145(2) 0.7374(2) 0.77081(19) 0.0540(4) Uani 1 1 d . . . . .
H3 H 0.7176 0.7766 0.8349 0.065 Uiso 1 1 calc R . . . .
O3 O 0.86105(19) -0.09858(14) 0.14545(14) 0.0670(4) Uani 1 1 d . . . . .
C4 C 0.8028(2) 0.5961(2) 0.78360(19) 0.0545(4) Uani 1 1 d . . . . .
H4 H 0.8619 0.5431 0.8563 0.065 Uiso 1 1 calc R . . . .
C5 C 0.8012(2) 0.53802(18) 0.69030(17) 0.0480(4) Uani 1 1 d . . . . .
H5 H 0.8600 0.4457 0.6973 0.058 Uiso 1 1 calc R . . . .
C6 C 0.68681(19) 0.58581(16) 0.47760(16) 0.0387(3) Uani 1 1 d . . . . .
C7 C 0.58208(19) 0.70698(15) 0.40522(16) 0.0403(4) Uani 1 1 d . . . . .
C8 C 0.53043(19) 0.70907(16) 0.28724(17) 0.0422(4) Uani 1 1 d . . . . .
C9 C 0.59501(19) 0.58689(16) 0.24454(16) 0.0403(4) Uani 1 1 d . . . . .
C10 C 0.5364(2) 0.59049(19) 0.12996(18) 0.0506(4) Uani 1 1 d . . . . .
H10 H 0.5737 0.5122 0.1000 0.061 Uiso 1 1 calc R . . . .
C11 C 0.4262(2) 0.7064(2) 0.0625(2) 0.0595(5) Uani 1 1 d . . . . .
H11 H 0.3893 0.7051 -0.0118 0.071 Uiso 1 1 calc R . . . .
C12 C 0.3683(3) 0.8265(2) 0.1031(2) 0.0649(5) Uani 1 1 d . . . . .
H12 H 0.2956 0.9055 0.0547 0.078 Uiso 1 1 calc R . . . .
C13 C 0.4188(2) 0.82734(19) 0.2140(2) 0.0567(5) Uani 1 1 d . . . . .
H13 H 0.3790 0.9070 0.2417 0.068 Uiso 1 1 calc R . . . .
C14 C 0.7524(2) 0.46523(15) 0.43778(16) 0.0404(4) Uani 1 1 d . . . . .
H14 H 0.8223 0.3863 0.4893 0.049 Uiso 1 1 calc R . . . .
C15 C 0.7113(2) 0.46558(15) 0.32050(16) 0.0400(4) Uani 1 1 d . . . . .
C16 C 0.7991(2) 0.34241(16) 0.27069(17) 0.0448(4) Uani 1 1 d . . . . .
C17 C 0.8761(2) 0.20539(16) 0.37289(18) 0.0489(4) Uani 1 1 d . . . . .
H17A H 0.7924 0.1794 0.4514 0.059 Uiso 1 1 calc R . . . .
H17B H 0.9617 0.2207 0.4054 0.059 Uiso 1 1 calc R . . . .
C18 C 0.9509(2) 0.08282(17) 0.31574(19) 0.0485(4) Uani 1 1 d . . . . .
H18A H 1.0178 0.1144 0.2271 0.058 Uiso 1 1 calc R . . . .
H18B H 1.0227 0.0081 0.3771 0.058 Uiso 1 1 calc R . . . .
C19 C 0.8216(2) 0.02469(19) 0.2992(3) 0.0632(5) Uani 1 1 d . . . . .
H19A H 0.7440 0.0070 0.3840 0.076 Uiso 1 1 calc R . . . .
H19B H 0.7610 0.0945 0.2269 0.076 Uiso 1 1 calc R . . . .
C20 C 0.8955(2) -0.10992(17) 0.2642(2) 0.0510(4) Uani 1 1 d . . . . .
C21 C 0.9235(3) -0.2221(2) 0.1028(2) 0.0725(6) Uani 1 1 d . . . . .
H21A H 0.8731 -0.2083 0.0264 0.109 Uiso 1 1 calc GR . . . .
H21B H 0.8981 -0.3024 0.1778 0.109 Uiso 1 1 calc GR . . . .
H21C H 1.0410 -0.2379 0.0759 0.109 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
C1 N1 1.334(2) . ?
C1 C2 1.411(2) . ?
C1 N2 1.3942(19) . ?
N1 C7 1.3689(19) . ?
O1 C16 1.217(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.355(3) . ?
N2 C5 1.370(2) . ?
N2 C6 1.3878(19) . ?
O2 C20 1.203(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.416(3) . ?
O3 C20 1.323(2) . ?
O3 C21 1.438(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.352(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(2) . ?
C6 C14 1.395(2) . ?
C7 C8 1.424(2) . ?
C8 C9 1.427(2) . ?
C8 C13 1.409(2) . ?
C9 C10 1.417(2) . ?
C9 C15 1.456(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.366(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.394(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.360(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.378(2) . ?
C15 C16 1.495(2) . ?
C16 C17 1.513(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.524(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.507(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.505(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
N1 C1 C2 129.81(15) . . ?
N1 C1 N2 112.35(14) . . ?
N2 C1 C2 117.83(15) . . ?
C1 N1 C7 104.37(13) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.11(16) . . ?
C3 C2 H2 120.4 . . ?
C5 N2 C1 122.85(14) . . ?
C5 N2 C6 131.11(13) . . ?
C6 N2 C1 106.03(13) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.31(16) . . ?
C4 C3 H3 119.3 . . ?
C20 O3 C21 116.79(15) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.08(17) . . ?
C5 C4 H4 120.0 . . ?
N2 C5 H5 120.6 . . ?
C4 C5 N2 118.79(15) . . ?
C4 C5 H5 120.6 . . ?
N2 C6 C7 105.16(13) . . ?
N2 C6 C14 131.26(14) . . ?
C7 C6 C14 123.52(14) . . ?
N1 C7 C6 112.09(14) . . ?
N1 C7 C8 128.34(14) . . ?
C6 C7 C8 119.56(14) . . ?
C7 C8 C9 118.04(14) . . ?
C13 C8 C7 121.63(15) . . ?
C13 C8 C9 120.33(15) . . ?
C8 C9 C15 119.87(14) . . ?
C10 C9 C8 116.57(14) . . ?
C10 C9 C15 123.54(15) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.48(17) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.16(17) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.59(17) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.83(17) . . ?
C12 C13 H13 119.6 . . ?
C6 C14 H14 120.7 . . ?
C15 C14 C6 118.58(14) . . ?
C15 C14 H14 120.7 . . ?
C9 C15 C16 122.19(14) . . ?
C14 C15 C9 120.28(14) . . ?
C14 C15 C16 117.39(14) . . ?
O1 C16 C15 122.11(15) . . ?
O1 C16 C17 119.67(15) . . ?
C15 C16 C17 118.12(14) . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
C16 C17 C18 114.35(14) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 C17 112.54(15) . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C18 112.26(15) . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
O2 C20 O3 123.12(16) . . ?
O2 C20 C19 124.81(18) . . ?
O3 C20 C19 112.06(16) . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

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 N1 C7 C6 -0.08(18) . . . . ?
C1 N1 C7 C8 179.46(16) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C1 N2 C5 C4 -0.4(3) . . . . ?
C1 N2 C6 C7 -0.21(17) . . . . ?
C1 N2 C6 C14 177.03(17) . . . . ?
N1 C1 C2 C3 179.24(17) . . . . ?
N1 C1 N2 C5 -179.11(14) . . . . ?
N1 C1 N2 C6 0.18(18) . . . . ?
N1 C7 C8 C9 177.85(15) . . . . ?
N1 C7 C8 C13 -2.3(3) . . . . ?
O1 C16 C17 C18 -8.2(3) . . . . ?
C2 C1 N1 C7 179.00(17) . . . . ?
C2 C1 N2 C5 1.7(2) . . . . ?
C2 C1 N2 C6 -179.01(14) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
N2 C1 N1 C7 -0.06(18) . . . . ?
N2 C1 C2 C3 -1.7(2) . . . . ?
N2 C6 C7 N1 0.19(18) . . . . ?
N2 C6 C7 C8 -179.40(14) . . . . ?
N2 C6 C14 C15 -176.90(16) . . . . ?
C3 C4 C5 N2 -0.9(3) . . . . ?
C5 N2 C6 C7 179.00(16) . . . . ?
C5 N2 C6 C14 -3.8(3) . . . . ?
C6 N2 C5 C4 -179.47(17) . . . . ?
C6 C7 C8 C9 -2.6(2) . . . . ?
C6 C7 C8 C13 177.25(16) . . . . ?
C6 C14 C15 C9 -3.2(2) . . . . ?
C6 C14 C15 C16 172.65(14) . . . . ?
C7 C6 C14 C15 -0.1(2) . . . . ?
C7 C8 C9 C10 177.72(15) . . . . ?
C7 C8 C9 C15 -0.5(2) . . . . ?
C7 C8 C13 C12 -178.70(18) . . . . ?
C8 C9 C10 C11 1.3(3) . . . . ?
C8 C9 C15 C14 3.5(2) . . . . ?
C8 C9 C15 C16 -172.12(15) . . . . ?
C9 C8 C13 C12 1.2(3) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C9 C15 C16 O1 21.5(3) . . . . ?
C9 C15 C16 C17 -162.14(15) . . . . ?
C10 C9 C15 C14 -174.62(15) . . . . ?
C10 C9 C15 C16 9.7(2) . . . . ?
C10 C11 C12 C13 -1.7(3) . . . . ?
C11 C12 C13 C8 0.8(3) . . . . ?
C13 C8 C9 C10 -2.2(2) . . . . ?
C13 C8 C9 C15 179.58(15) . . . . ?
C14 C6 C7 N1 -177.32(15) . . . . ?
C14 C6 C7 C8 3.1(2) . . . . ?
C14 C15 C16 O1 -154.23(17) . . . . ?
C14 C15 C16 C17 22.1(2) . . . . ?
C15 C9 C10 C11 179.47(17) . . . . ?
C15 C16 C17 C18 175.40(15) . . . . ?
C16 C17 C18 C19 -74.3(2) . . . . ?
C17 C18 C19 C20 -170.98(16) . . . . ?
C18 C19 C20 O2 60.3(3) . . . . ?
C18 C19 C20 O3 -120.54(19) . . . . ?
C21 O3 C20 O2 0.1(3) . . . . ?
C21 O3 C20 C19 -179.04(17) . . . . ?


_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 1.352
_oxdiff_exptl_absorpt_empirical_full_min 0.629
