# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_anna_kur182_3
_database_code_depnum_ccdc_archive 'CCDC 2099762'
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
_audit_creation_date             2021-07-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
mrubin@ku.edu
''
naksenov@ncfu.ru
''
''
''
''
''
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H10 F N O2'
_chemical_formula_sum            'C16 H10 F N O2'
_chemical_formula_weight         267.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         C16H10FNO2
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'
F F 0.0727 0.0534 '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           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                   5.77617(12)
_cell_length_b                   28.7775(6)
_cell_length_c                   7.41435(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.1230(19)
_cell_angle_gamma                90
_cell_volume                     1227.52(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7990
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.8930
_cell_measurement_theta_min      4.5550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 10 4 0.2472
1 18 0 0.1122
-4 2 0 0.1293
0 0 5 0.2660
0 1 -5 0.2869
4 5 0 0.1615
0 19 0 0.0860
3 -4 -3 0.2297
4 2 0 0.1444
-2 -2 4 0.2318
3 11 -1 0.1551
4 -6 0 0.1558
-4 6 0 0.1599
2 10 -4 0.2246
0 -19 0 0.0305
-1 18 0 0.1066

_exptl_crystal_preparation       
'Crystallized by slow evaporation of saturated solution in EtOAc.'
_exptl_crystal_recrystallization_method 
'Prepared by cycloaddition reaction in PPA.'
_exptl_crystal_size_max          0.576
_exptl_crystal_size_mid          0.289
_exptl_crystal_size_min          0.124
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
-1.6924 10.3934 3.5408 -0.6601 0.2347 0.7136
1.2418 17.6230 -0.1785 -0.2843 0.9569 -0.0599
-3.7176 2.3524 0.2555 -0.8778 -0.4778 0.0350
-0.2883 -0.3616 4.8109 -0.0069 0.0063 1.0000
0.2733 0.7036 -4.8081 -0.0071 0.0063 -1.0000
3.5741 5.3572 0.0427 0.6079 0.7939 0.0144
0.1025 18.6264 -0.3491 -0.5645 0.8192 -0.1013
2.9031 -4.4507 -3.1450 0.7402 0.2186 -0.6358
3.7268 1.5312 -0.0777 0.7598 0.6502 -0.0041
-1.6732 -1.8645 4.4542 -0.2635 -0.2812 0.9227
3.0801 10.6250 -0.5233 0.3305 0.9370 -0.1135
3.5345 -6.1681 -0.1564 0.9585 0.2849 -0.0092
-3.5044 6.1975 -0.2172 -0.9563 -0.2841 -0.0684
1.6246 9.7126 -3.7125 0.0140 0.6244 -0.7810
-0.0957 -18.6588 0.2050 0.5656 -0.8216 0.0714
-1.0635 17.8851 -0.1464 -0.7923 0.6069 -0.0625

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            12715
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.239
_diffrn_reflns_theta_min         6.151
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -121.00   0.00   1.00    1.00    --  -41.35 -19.00 -60.00  121
  2  ω      6.00  82.00   1.00    1.00    --   41.35 -99.00-180.00   76
  3  ω     27.00  97.00   1.00    1.00    --   41.35-125.00   0.00   70
  4  ω     36.00 140.00   1.00    1.00    --  112.00 -30.00-120.00  104
  5  ω     30.00 106.00   1.00    1.00    --  112.00 -95.00  60.00   76
  6  ω     36.00 109.00   1.00    1.00    --  112.00-111.00 150.00   73
  7  ω     61.00 146.00   1.00    1.00    --  112.00 178.00 -60.00   85
  8  ω     36.00 109.00   1.00    1.00    --  112.00-111.00  60.00   73
  9  ω     36.00 109.00   1.00    1.00    --  112.00-111.00  30.00   73
 10  ω     36.00 109.00   1.00    1.00    --  112.00-111.00-150.00   73
 11  ω     36.00 109.00   1.00    1.00    --  112.00-111.00 120.00   73
 12  ω     39.00 138.00   1.00    1.00    --  112.00 -45.00  30.00   99
 13  ω     36.00 109.00   1.00    1.00    --  112.00-111.00-180.00   73
 14  ω     59.00 178.00   1.00    1.00    --  112.00  15.00 -30.00  119
 15  ω     83.00 178.00   1.00    1.00    --  112.00  61.00-150.00   95
 16  ω     36.00 145.00   1.00    1.00    --  112.00 -77.00-150.00  109
 17  ω     84.00 178.00   1.00    1.00    --  112.00  30.00-120.00   94
 18  ω    104.00 178.00   1.00    1.00    --  112.00 111.00 150.00   74
 19  ω     69.00 138.00   1.00    1.00    --  112.00 178.00-150.00   69
 20  ω    107.00 172.00   1.00    1.00    --  112.00 111.00  30.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.2169299000
_diffrn_orient_matrix_UB_12      -0.0313253000
_diffrn_orient_matrix_UB_13      0.0092151000
_diffrn_orient_matrix_UB_21      0.1569269000
_diffrn_orient_matrix_UB_22      0.0433797000
_diffrn_orient_matrix_UB_23      0.0139656000
_diffrn_orient_matrix_UB_31      0.0038736000
_diffrn_orient_matrix_UB_32      -0.0015630000
_diffrn_orient_matrix_UB_33      0.2079661000
_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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2438
_reflns_number_total             2566
_reflns_odcompleteness_completeness 98.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.17
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2566
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.072
_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)+(0.0730P)²+0.8486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1374
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C16(H16), C15(H15), C14(H14), C13(H13), C12(H12), C10(H10), C9(H9),
 C7(H7), C6(H6)
2.b Fitted hexagon refined as free rotating group:
 C11(C16,C15,C14,C13,C12)
;
_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
F1 F 1.45768(19) 0.31894(4) 0.53795(14) 0.0286(3) Uani 1 1 d . . . . .
O2 O 0.7051(2) 0.44710(4) 0.13422(16) 0.0230(3) Uani 1 1 d . . . . .
O1 O 1.1058(2) 0.57648(4) 0.26466(16) 0.0209(3) Uani 1 1 d . . . . .
N1 N 1.1294(3) 0.52889(5) 0.29876(19) 0.0216(3) Uani 1 1 d . . . . .
C4 C 0.8893(3) 0.45878(5) 0.2164(2) 0.0166(3) Uani 1 1 d . . . . .
C8 C 1.3225(3) 0.35350(6) 0.4622(2) 0.0204(3) Uani 1 1 d . . . . .
C2 C 0.7877(3) 0.54355(5) 0.1330(2) 0.0172(3) Uani 1 1 d . . . . .
H2 H 0.644004 0.538607 0.068825 0.021 Uiso 1 1 calc R U . . .
C3 C 0.9396(3) 0.50997(5) 0.21949(19) 0.0163(3) Uani 1 1 d . . . . .
C11 C 0.84821(17) 0.63290(2) 0.11546(13) 0.0167(3) Uani 1 1 d G . . . .
C16 C 1.01543(14) 0.66729(3) 0.14925(13) 0.0196(3) Uani 1 1 d G . . . .
H16 H 1.160273 0.659805 0.206840 0.023 Uiso 1 1 calc R U . . .
C15 C 0.96615(16) 0.71287(3) 0.09698(14) 0.0215(3) Uani 1 1 d G . . . .
H15 H 1.078028 0.735882 0.119586 0.026 Uiso 1 1 calc R U . . .
C14 C 0.74966(18) 0.72406(2) 0.01091(14) 0.0214(4) Uani 1 1 d G . . . .
H14 H 0.716690 0.754553 -0.024069 0.026 Uiso 1 1 calc R U . . .
C13 C 0.58244(14) 0.68966(3) -0.02289(14) 0.0216(3) Uani 1 1 d G . . . .
H13 H 0.437594 0.697148 -0.080473 0.026 Uiso 1 1 calc R U . . .
C12 C 0.63171(15) 0.64408(3) 0.02939(14) 0.0193(3) Uani 1 1 d G . . . .
H12 H 0.519835 0.621071 0.006780 0.023 Uiso 1 1 calc R U . . .
C10 C 1.2707(3) 0.43331(5) 0.3866(2) 0.0181(3) Uani 1 1 d . . . . .
H10 H 1.326484 0.463627 0.387007 0.022 Uiso 1 1 calc R U . . .
C1 C 0.8998(3) 0.58440(5) 0.16536(19) 0.0163(3) Uani 1 1 d . . . . .
C9 C 1.4093(3) 0.39796(6) 0.4662(2) 0.0207(3) Uani 1 1 d . . . . .
H9 H 1.557231 0.404314 0.520683 0.025 Uiso 1 1 calc R U . . .
C7 C 1.1029(3) 0.34207(5) 0.3839(2) 0.0203(3) Uani 1 1 d . . . . .
H7 H 1.049001 0.311620 0.384140 0.024 Uiso 1 1 calc R U . . .
C5 C 1.0482(3) 0.42342(5) 0.30618(19) 0.0163(3) Uani 1 1 d . . . . .
C6 C 0.9665(3) 0.37744(5) 0.3054(2) 0.0188(3) Uani 1 1 d . . . . .
H6 H 0.818786 0.370687 0.251362 0.023 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
F1 C8 1.3548(18) . ?
O2 C4 1.225(2) . ?
O1 N1 1.3970(17) . ?
O1 C1 1.3615(19) . ?
N1 C3 1.315(2) . ?
C4 C3 1.501(2) . ?
C4 C5 1.487(2) . ?
C8 C9 1.374(2) . ?
C8 C7 1.387(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.419(2) . ?
C2 C1 1.353(2) . ?
C11 C16 1.3900 . ?
C11 C12 1.3900 . ?
C11 C1 1.4674(17) . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.393(2) . ?
C10 C5 1.397(2) . ?
C9 H9 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.383(2) . ?
C5 C6 1.405(2) . ?
C6 H6 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
C1 O1 N1 109.17(12) . . ?
C3 N1 O1 105.15(12) . . ?
O2 C4 C3 115.81(14) . . ?
O2 C4 C5 120.59(14) . . ?
C5 C4 C3 123.60(14) . . ?
F1 C8 C9 118.64(15) . . ?
F1 C8 C7 118.11(15) . . ?
C9 C8 C7 123.25(15) . . ?
C3 C2 H2 127.9 . . ?
C1 C2 H2 127.9 . . ?
C1 C2 C3 104.16(14) . . ?
N1 C3 C4 124.47(14) . . ?
N1 C3 C2 112.15(14) . . ?
C2 C3 C4 123.37(14) . . ?
C16 C11 C12 120.0 . . ?
C16 C11 C1 120.64(9) . . ?
C12 C11 C1 119.34(9) . . ?
C11 C16 H16 120.0 . . ?
C11 C16 C15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C5 120.29(15) . . ?
C5 C10 H10 119.9 . . ?
O1 C1 C11 116.33(12) . . ?
C2 C1 O1 109.37(13) . . ?
C2 C1 C11 134.30(14) . . ?
C8 C9 C10 118.45(16) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C8 C7 H7 121.1 . . ?
C6 C7 C8 117.85(15) . . ?
C6 C7 H7 121.1 . . ?
C10 C5 C4 124.01(14) . . ?
C10 C5 C6 119.33(14) . . ?
C6 C5 C4 116.65(14) . . ?
C7 C6 C5 120.84(15) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?

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
F1 C8 C9 C10 179.37(13) . . . . ?
F1 C8 C7 C6 -179.43(13) . . . . ?
O2 C4 C3 N1 -179.10(15) . . . . ?
O2 C4 C3 C2 -0.4(2) . . . . ?
O2 C4 C5 C10 173.32(14) . . . . ?
O2 C4 C5 C6 -5.6(2) . . . . ?
O1 N1 C3 C4 178.64(13) . . . . ?
O1 N1 C3 C2 -0.19(17) . . . . ?
N1 O1 C1 C2 -0.09(17) . . . . ?
N1 O1 C1 C11 -179.31(11) . . . . ?
C4 C5 C6 C7 179.33(13) . . . . ?
C8 C7 C6 C5 -0.3(2) . . . . ?
C3 C4 C5 C10 -6.9(2) . . . . ?
C3 C4 C5 C6 174.22(13) . . . . ?
C3 C2 C1 O1 -0.02(17) . . . . ?
C3 C2 C1 C11 179.00(15) . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C16 C11 C1 O1 7.84(16) . . . . ?
C16 C11 C1 C2 -171.14(15) . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C11 C1 O1 -173.83(9) . . . . ?
C12 C11 C1 C2 7.2(2) . . . . ?
C10 C5 C6 C7 0.4(2) . . . . ?
C1 O1 N1 C3 0.17(16) . . . . ?
C1 C2 C3 N1 0.14(18) . . . . ?
C1 C2 C3 C4 -178.71(13) . . . . ?
C1 C11 C16 C15 178.32(11) . . . . ?
C1 C11 C12 C13 -178.34(10) . . . . ?
C9 C8 C7 C6 0.4(2) . . . . ?
C9 C10 C5 C4 -179.30(14) . . . . ?
C9 C10 C5 C6 -0.4(2) . . . . ?
C7 C8 C9 C10 -0.4(2) . . . . ?
C5 C4 C3 N1 1.1(2) . . . . ?
C5 C4 C3 C2 179.77(14) . . . . ?
C5 C10 C9 C8 0.4(2) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-07-03
_olex2_exptl_crystal_mounting_method 
'Mounted on the glass stick by acrylic glue.'
_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 1.761
_oxdiff_exptl_absorpt_empirical_full_min 0.537
