# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_202105129
_database_code_depnum_ccdc_archive 'CCDC 2088504'
loop_
_audit_author_name
_audit_author_address
'Jinwei Yuan'
;School of Chemistry and Chemical Engineering, Henan University of Technology
China
;
_audit_update_record             
;
2021-06-07 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_audit_creation_date             2021-05-17
_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         'C16 H14 N2 O Se'
_chemical_formula_sum            'C16 H14 N2 O Se'
_chemical_formula_weight         329.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         C16H14N2O1Se1
_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'
Se Se -0.7943 1.1372 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.7522(6)
_cell_length_b                   22.4728(12)
_cell_length_c                   8.7952(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.858(8)
_cell_angle_gamma                90
_cell_volume                     1422.11(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1320
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4550
_cell_measurement_theta_min      5.7410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.543
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 -4 0.0881
0 -7 4 0.1051
4 7 -4 0.0637
-2 5 -3 0.0717
-5 -2 4 0.0610
-1 14 1 0.0322
-2 -13 2 0.0383
0 -15 0 0.0415
-4 0 5 0.0674
2 -14 -1 0.0633
3 -7 -4 0.0904
4 -8 -4 0.0829
1 15 0 0.0338

_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.082
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.3775 0.1259 -3.6672 0.0715 0.2993 -0.9515
0.4223 -7.1122 4.4279 0.5104 -0.1221 0.8512
4.0082 6.8109 -3.7344 -0.9718 0.2332 0.0344
-2.1820 5.2157 -3.4618 -0.1693 0.0402 -0.9847
-4.5331 -2.1409 4.0796 0.8408 -0.5152 -0.1661
-0.9943 14.0037 0.9964 -0.4620 -0.8189 -0.2987
-2.0058 -12.9974 2.0021 0.9254 0.3292 0.1855
-0.0063 -15.0018 0.0034 0.6766 0.7196 0.2864
-4.0005 0.0107 4.9980 0.7318 -0.6974 0.0193
1.9947 -14.0035 -0.9962 0.3463 0.8577 0.4747
2.9974 -7.0094 -3.9968 -0.2466 0.8860 0.0830
3.9974 -8.0093 -3.9964 -0.3172 0.9728 0.2781
1.0067 15.0021 -0.0033 -0.7923 -0.6809 -0.1104

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5344
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.069
_diffrn_reflns_theta_max         67.069
_diffrn_reflns_theta_min         5.767
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -77.00   1.00    2.25    --  -33.50 178.00-150.00   27
  2  ω     67.00 102.00   1.00    2.25    --   36.54 178.00-180.00   35
  3  ω     10.00  37.00   1.00    2.25    --   36.54 -99.00  30.00   27
  4  ω     13.00  55.00   1.00    2.25    --   36.54 -57.00  90.00   42
  5  ω    -31.00  -6.00   1.00    2.25    --   36.54 -57.00 150.00   25
  6  ω      8.00 106.00   1.00    2.25    --   36.54  77.00 -90.00   98
  7  ω     27.00  54.00   1.00    2.25    --   36.54 -57.00 150.00   27
  8  ω     26.00 103.00   1.00    2.25    --   36.54  77.00   0.00   77
  9  ω    149.00 177.00   1.00   12.50    --  108.00  30.00-180.00   28
 10  ω     99.00 130.00   1.00   12.50    --  108.00  30.00-150.00   31
 11  ω     94.00 121.00   1.00   12.50    --  108.00  30.00-180.00   27
 12  ω    146.00 171.00   1.00   12.50    --  108.00  30.00-150.00   25
 13  ω    101.00 178.00   1.00   12.50    --  108.00 111.00  90.00   77
 14  ω     79.00 106.00   1.00   12.50    --  108.00 -94.00 -60.00   27
 15  ω    117.00 176.00   1.00   12.50    --  108.00  61.00 -90.00   59
 16  ω    101.00 136.00   1.00   12.50    --  108.00 -77.00-180.00   35
 17  ω     38.00 110.00   1.00   12.50    --  108.00 -94.00-180.00   72
 18  ω     38.00 106.00   1.00   12.50    --  108.00-111.00  90.00   68
 19  ω     79.00 174.00   1.00   12.50    --  108.00  77.00-120.00   95
;
_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      -0.1156608000
_diffrn_orient_matrix_UB_12      -0.0450396000
_diffrn_orient_matrix_UB_13      0.0539469000
_diffrn_orient_matrix_UB_21      0.0387777000
_diffrn_orient_matrix_UB_22      -0.0480114000
_diffrn_orient_matrix_UB_23      -0.1083977000
_diffrn_orient_matrix_UB_31      0.1759396000
_diffrn_orient_matrix_UB_32      -0.0191326000
_diffrn_orient_matrix_UB_33      0.1447353000
_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                2064
_reflns_number_total             2534
_reflns_odcompleteness_completeness 99.81
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2534
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0825
_refine_ls_restrained_S_all      1.266
_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)+(0.0466P)²+3.8288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2008
_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(H1), C3(H3), C4(H4), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Se1 Se -0.19860(13) 0.36797(4) 0.08063(11) 0.0741(4) Uani 1 1 d . . . . .
O1 O 0.5314(10) 0.5608(3) 0.8169(8) 0.101(2) Uani 1 1 d . . . . .
N1 N 0.3462(9) 0.4243(3) 0.6283(8) 0.0652(17) Uani 1 1 d . . . . .
N2 N 0.3189(9) 0.5467(3) 0.5573(8) 0.0597(15) Uani 1 1 d . . . . .
C1 C 0.1027(10) 0.4054(3) 0.3704(8) 0.0566(17) Uani 1 1 d . . . . .
H1 H 0.1144 0.3651 0.3960 0.068 Uiso 1 1 calc R . . . .
C2 C -0.0297(11) 0.4239(3) 0.2248(8) 0.0573(17) Uani 1 1 d . . . . .
C3 C -0.0429(11) 0.4836(4) 0.1860(9) 0.066(2) Uani 1 1 d . . . . .
H3 H -0.1298 0.4963 0.0863 0.079 Uiso 1 1 calc R . . . .
C4 C 0.0722(12) 0.5250(3) 0.2941(9) 0.069(2) Uani 1 1 d . . . . .
H4 H 0.0617 0.5651 0.2666 0.082 Uiso 1 1 calc R . . . .
C5 C 0.2032(11) 0.5064(3) 0.4435(8) 0.0556(17) Uani 1 1 d . . . . .
C6 C 0.2189(10) 0.4458(3) 0.4794(8) 0.0565(17) Uani 1 1 d . . . . .
C7 C 0.4423(11) 0.4630(4) 0.7322(10) 0.075(2) Uani 1 1 d . . . . .
H7 H 0.5234 0.4488 0.8327 0.090 Uiso 1 1 calc R . . . .
C8 C 0.4366(11) 0.5273(4) 0.7080(10) 0.070(2) Uani 1 1 d . . . . .
C9 C 0.3140(16) 0.6105(4) 0.5237(14) 0.092(3) Uani 1 1 d . . . . .
H9A H 0.1946 0.6262 0.5124 0.137 Uiso 1 1 calc GR . . . .
H9B H 0.3349 0.6171 0.4241 0.137 Uiso 1 1 calc GR . . . .
H9C H 0.4091 0.6302 0.6126 0.137 Uiso 1 1 calc GR . . . .
C10 C -0.0522(12) 0.3373(3) -0.0340(8) 0.063(2) Uani 1 1 d . . . . .
C11 C 0.1251(11) 0.3564(3) -0.0055(9) 0.0604(18) Uani 1 1 d . . . . .
H11 H 0.1773 0.3855 0.0736 0.073 Uiso 1 1 calc R . . . .
C12 C 0.2311(10) 0.3333(4) -0.0928(10) 0.067(2) Uani 1 1 d . . . . .
H12 H 0.3497 0.3476 -0.0748 0.080 Uiso 1 1 calc R . . . .
C13 C 0.1513(17) 0.2883(5) -0.2071(12) 0.097(3) Uani 1 1 d . . . . .
H13 H 0.2179 0.2710 -0.2643 0.116 Uiso 1 1 calc R . . . .
C14 C -0.0270(17) 0.2700(5) -0.2341(12) 0.095(3) Uani 1 1 d . . . . .
H14 H -0.0791 0.2405 -0.3119 0.115 Uiso 1 1 calc R . . . .
C15 C -0.1326(14) 0.2931(4) -0.1515(10) 0.079(3) Uani 1 1 d . . . . .
C16 C -0.3313(16) 0.2726(5) -0.1857(13) 0.107(4) Uani 1 1 d . . . . .
H16A H -0.3382 0.2555 -0.0883 0.160 Uiso 1 1 calc GR . . . .
H16B H -0.3667 0.2435 -0.2716 0.160 Uiso 1 1 calc GR . . . .
H16C H -0.4138 0.3061 -0.2189 0.160 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
Se1 C2 1.915(7) . ?
Se1 C10 1.906(9) . ?
O1 C8 1.225(10) . ?
N1 C6 1.400(9) . ?
N1 C7 1.281(10) . ?
N2 C5 1.399(9) . ?
N2 C8 1.371(10) . ?
N2 C9 1.463(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(10) . ?
C1 C6 1.382(10) . ?
C2 C3 1.378(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(10) . ?
C5 C6 1.394(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.458(12) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.372(11) . ?
C10 C15 1.401(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.416(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.398(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(15) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(14) . ?
C15 C16 1.526(14) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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 Se1 C2 101.1(3) . . ?
C7 N1 C6 116.9(7) . . ?
C5 N2 C9 121.9(7) . . ?
C8 N2 C5 120.3(7) . . ?
C8 N2 C9 117.7(7) . . ?
C2 C1 H1 119.4 . . ?
C2 C1 C6 121.1(7) . . ?
C6 C1 H1 119.4 . . ?
C1 C2 Se1 120.6(5) . . ?
C1 C2 C3 119.0(7) . . ?
C3 C2 Se1 120.4(6) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(7) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(7) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 N2 122.0(7) . . ?
C4 C5 C6 118.6(7) . . ?
C6 C5 N2 119.5(7) . . ?
C1 C6 N1 118.2(7) . . ?
C1 C6 C5 120.3(6) . . ?
C5 C6 N1 121.4(7) . . ?
N1 C7 H7 116.9 . . ?
N1 C7 C8 126.3(7) . . ?
C8 C7 H7 116.9 . . ?
O1 C8 N2 123.4(9) . . ?
O1 C8 C7 121.2(9) . . ?
N2 C8 C7 115.4(7) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Se1 122.9(6) . . ?
C11 C10 C15 119.8(9) . . ?
C15 C10 Se1 117.3(7) . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.0(7) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 121.2 . . ?
C13 C12 C11 117.7(8) . . ?
C13 C12 H12 121.2 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(10) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 118.3 . . ?
C13 C14 C15 123.4(9) . . ?
C15 C14 H14 118.3 . . ?
C10 C15 C16 119.9(9) . . ?
C14 C15 C10 117.8(9) . . ?
C14 C15 C16 122.3(8) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Se1 C2 C3 C4 176.3(7) . . . . ?
Se1 C10 C11 C12 -179.5(6) . . . . ?
Se1 C10 C15 C14 -179.2(7) . . . . ?
Se1 C10 C15 C16 1.4(11) . . . . ?
N1 C7 C8 O1 178.3(9) . . . . ?
N1 C7 C8 N2 -1.4(14) . . . . ?
N2 C5 C6 N1 1.0(12) . . . . ?
N2 C5 C6 C1 178.4(7) . . . . ?
C1 C2 C3 C4 -1.8(13) . . . . ?
C2 C1 C6 N1 177.7(7) . . . . ?
C2 C1 C6 C5 0.2(13) . . . . ?
C2 C3 C4 C5 0.2(14) . . . . ?
C3 C4 C5 N2 -178.6(8) . . . . ?
C3 C4 C5 C6 1.6(13) . . . . ?
C4 C5 C6 N1 -179.2(8) . . . . ?
C4 C5 C6 C1 -1.8(12) . . . . ?
C5 N2 C8 O1 -174.6(8) . . . . ?
C5 N2 C8 C7 5.2(11) . . . . ?
C6 N1 C7 C8 -2.4(14) . . . . ?
C6 C1 C2 Se1 -176.5(6) . . . . ?
C6 C1 C2 C3 1.6(13) . . . . ?
C7 N1 C6 C1 -174.8(8) . . . . ?
C7 N1 C6 C5 2.6(12) . . . . ?
C8 N2 C5 C4 175.2(8) . . . . ?
C8 N2 C5 C6 -5.1(11) . . . . ?
C9 N2 C5 C4 -2.2(12) . . . . ?
C9 N2 C5 C6 177.5(8) . . . . ?
C9 N2 C8 O1 3.0(13) . . . . ?
C9 N2 C8 C7 -177.3(8) . . . . ?
C10 C11 C12 C13 -2.0(12) . . . . ?
C11 C10 C15 C14 0.7(13) . . . . ?
C11 C10 C15 C16 -178.7(8) . . . . ?
C11 C12 C13 C14 2.3(15) . . . . ?
C12 C13 C14 C15 -1.1(18) . . . . ?
C13 C14 C15 C10 -0.4(17) . . . . ?
C13 C14 C15 C16 179.0(11) . . . . ?
C15 C10 C11 C12 0.6(11) . . . . ?

_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 1.412
_oxdiff_exptl_absorpt_empirical_full_min 0.818
