# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_yi5f
_database_code_depnum_ccdc_archive 'CCDC 2207069'
loop_
_audit_author_name
_audit_author_address
'Sergey Lindeman'
;Marquette University
United States of America
;
_audit_update_record             
;
2022-09-13 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_audit_creation_date             2020-09-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/1
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H14 F N O2'
_chemical_formula_sum            'C17 H14 F N O2'
_chemical_formula_weight         283.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H14 F N O2'
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           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                   26.2945(5)
_cell_length_b                   3.86139(6)
_cell_length_c                   25.3106(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.4637(17)
_cell_angle_gamma                90
_cell_volume                     2562.08(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5693
_cell_measurement_temperature    99.95(10)
_cell_measurement_theta_max      70.2600
_cell_measurement_theta_min      4.6230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 0 -12 0.0112
-13 0 12 0.0152
3 2 -2 0.2056
-3 -2 2 0.2056
14 0 8 0.0928
-14 0 -8 0.0928

_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.026
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
12.9954 0.0004 -11.9998 -0.8689 0.5268 -0.0241
-12.9954 -0.0004 11.9998 0.8689 -0.5268 0.0241
2.9946 2.0004 -2.0042 0.1065 0.5941 0.5615
-2.9946 -2.0004 2.0042 -0.1065 -0.5941 -0.5615
14.0063 0.0010 7.9940 0.1674 0.7262 -0.6499
-14.0063 -0.0010 -7.9940 -0.1674 -0.7262 0.6499

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12360
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        70.411
_diffrn_reflns_theta_max         70.411
_diffrn_reflns_theta_min         3.503
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  32.00   1.00    5.00    --  -42.46  37.00  60.00   99
  2  ω   -131.00  46.00   1.00    5.00    --  -42.46   0.00-180.00  177
  3  ω     71.00 172.00   1.00   20.00    --  100.00  61.00 -30.00  101
  4  ω     27.00 126.00   1.00   20.00    --  100.00 -45.00-180.00   99
  5  ω     72.00 176.00   1.00   20.00    --  100.00  30.00  60.00  104
  6  ω     94.00 173.00   1.00   20.00    --  100.00 125.00  90.00   79
  7  ω     94.00 173.00   1.00   20.00    --  100.00 125.00-150.00   79
  8  ω     27.00 118.00   1.00   20.00    --  100.00-125.00 150.00   91
  9  ω   -119.00 -10.00   1.00    5.00    --  -42.46 -77.00  90.00  109
 10  ω     10.00 119.00   1.00    5.00    --   42.46  77.00 -30.00  109
 11  ω     71.00 172.00   1.00   20.00    --  100.00  61.00 150.00  101
 12  ω     67.00 176.00   1.00   20.00    --  100.00  77.00-180.00  109
 13  ω     17.00 110.00   1.00   20.00    --  100.00 -94.00-180.00   93
 14  ω     71.00 172.00   1.00   20.00    --  100.00  61.00 -90.00  101
 15  ω   -115.00 -14.00   1.00    5.00    --  -42.46 -57.00-180.00  101
 16  ω     23.00  98.00   1.00    5.00    --   42.46-125.00-150.00   75
 17  ω     71.00 118.00   1.00   20.00    --  100.00  61.00  90.00   47
;
_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      -0.0181606000
_diffrn_orient_matrix_UB_12      0.1332812000
_diffrn_orient_matrix_UB_13      0.0527450000
_diffrn_orient_matrix_UB_21      0.0475181000
_diffrn_orient_matrix_UB_22      0.2334195000
_diffrn_orient_matrix_UB_23      0.0075634000
_diffrn_orient_matrix_UB_31      -0.0293994000
_diffrn_orient_matrix_UB_32      0.2948258000
_diffrn_orient_matrix_UB_33      -0.0298248000
_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                2207
_reflns_number_total             2437
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.036
_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)+(0.0509P)²+1.9539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0912
_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:
 C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_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
F1 F 0.50682(3) -0.1773(2) 0.33562(3) 0.02419(19) Uani 1 1 d . . . . .
O1 O 0.76457(3) 0.8562(2) 0.63176(3) 0.0193(2) Uani 1 1 d . . . . .
O2 O 0.62258(3) 0.7473(2) 0.73600(3) 0.0191(2) Uani 1 1 d . . . . .
N1 N 0.60961(4) 0.3567(2) 0.55475(4) 0.0156(2) Uani 1 1 d . . . . .
C2 C 0.63121(4) 0.3188(3) 0.50943(4) 0.0157(2) Uani 1 1 d . . . . .
C3 C 0.68252(4) 0.4152(3) 0.50349(4) 0.0170(2) Uani 1 1 d . . . . .
H3 H 0.696933 0.382172 0.470586 0.020 Uiso 1 1 calc R U . . .
C4 C 0.71096(4) 0.5560(3) 0.54553(5) 0.0174(2) Uani 1 1 d . . . . .
H4 H 0.745419 0.620561 0.542155 0.021 Uiso 1 1 calc R U . . .
C5 C 0.68899(4) 0.6048(3) 0.59380(4) 0.0158(2) Uani 1 1 d . . . . .
C6 C 0.71550(4) 0.7598(3) 0.63911(5) 0.0163(2) Uani 1 1 d . . . . .
C7 C 0.69217(4) 0.8022(3) 0.68501(4) 0.0171(2) Uani 1 1 d . . . . .
H7 H 0.710034 0.906327 0.714982 0.020 Uiso 1 1 calc R U . . .
C8 C 0.64089(4) 0.6892(3) 0.68764(4) 0.0162(2) Uani 1 1 d . . . . .
C9 C 0.61382(4) 0.5404(3) 0.64511(4) 0.0167(2) Uani 1 1 d . . . . .
H9 H 0.579646 0.466423 0.647704 0.020 Uiso 1 1 calc R U . . .
C10 C 0.63770(4) 0.4986(3) 0.59703(4) 0.0159(2) Uani 1 1 d . . . . .
C11 C 0.59889(4) 0.1792(3) 0.46353(4) 0.0155(2) Uani 1 1 d . . . . .
C12 C 0.54573(4) 0.1955(3) 0.46351(4) 0.0174(2) Uani 1 1 d . . . . .
H12 H 0.530901 0.290245 0.493358 0.021 Uiso 1 1 calc R U . . .
C13 C 0.51421(4) 0.0763(3) 0.42087(5) 0.0191(3) Uani 1 1 d . . . . .
H13 H 0.478133 0.087624 0.421102 0.023 Uiso 1 1 calc R U . . .
C14 C 0.53691(5) -0.0588(3) 0.37819(4) 0.0180(3) Uani 1 1 d . . . . .
C15 C 0.58916(4) -0.0823(3) 0.37623(4) 0.0184(3) Uani 1 1 d . . . . .
H15 H 0.603551 -0.177330 0.346149 0.022 Uiso 1 1 calc R U . . .
C16 C 0.62003(4) 0.0366(3) 0.41938(4) 0.0173(2) Uani 1 1 d . . . . .
H16 H 0.656055 0.021014 0.418947 0.021 Uiso 1 1 calc R U . . .
C17 C 0.79298(4) 1.0164(3) 0.67561(5) 0.0201(3) Uani 1 1 d . . . . .
H17A H 0.826222 1.091275 0.664741 0.030 Uiso 1 1 calc R U . . .
H17B H 0.798034 0.850058 0.704784 0.030 Uiso 1 1 calc R U . . .
H17C H 0.774174 1.217757 0.687354 0.030 Uiso 1 1 calc R U . . .
C18 C 0.57262(4) 0.6161(3) 0.74310(5) 0.0199(3) Uani 1 1 d . . . . .
H18A H 0.547753 0.728287 0.717795 0.030 Uiso 1 1 calc R U . . .
H18B H 0.563890 0.664811 0.779304 0.030 Uiso 1 1 calc R U . . .
H18C H 0.572032 0.365363 0.737072 0.030 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 C14 1.3650(13) . ?
O1 C6 1.3696(14) . ?
O1 C17 1.4296(14) . ?
O2 C8 1.3682(14) . ?
O2 C18 1.4324(14) . ?
N1 C2 1.3271(15) . ?
N1 C10 1.3666(15) . ?
C2 C3 1.4189(16) . ?
C2 C11 1.4863(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3650(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.4041(16) . ?
C5 C6 1.4264(16) . ?
C5 C10 1.4181(16) . ?
C6 C7 1.3651(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.4239(16) . ?
C8 C9 1.3697(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.4214(16) . ?
C11 C12 1.3991(16) . ?
C11 C16 1.3991(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.3873(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.3769(17) . ?
C14 C15 1.3815(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.3874(16) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
C6 O1 C17 116.95(9) . . ?
C8 O2 C18 116.38(9) . . ?
C2 N1 C10 118.65(10) . . ?
N1 C2 C3 122.49(10) . . ?
N1 C2 C11 117.29(10) . . ?
C3 C2 C11 120.19(10) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.31(10) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.62(10) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 123.19(10) . . ?
C4 C5 C10 117.96(10) . . ?
C10 C5 C6 118.84(10) . . ?
O1 C6 C5 114.30(10) . . ?
C7 C6 O1 124.99(10) . . ?
C7 C6 C5 120.71(10) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.53(10) . . ?
C8 C7 H7 120.2 . . ?
O2 C8 C7 113.08(10) . . ?
O2 C8 C9 125.05(10) . . ?
C9 C8 C7 121.87(10) . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 118.90(10) . . ?
C10 C9 H9 120.5 . . ?
N1 C10 C5 121.96(10) . . ?
N1 C10 C9 117.91(10) . . ?
C5 C10 C9 120.13(10) . . ?
C12 C11 C2 119.63(10) . . ?
C16 C11 C2 121.90(10) . . ?
C16 C11 C12 118.46(10) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.45(11) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 121.1 . . ?
C14 C13 C12 117.82(11) . . ?
C14 C13 H13 121.1 . . ?
F1 C14 C13 119.09(10) . . ?
F1 C14 C15 117.81(10) . . ?
C13 C14 C15 123.10(11) . . ?
C14 C15 H15 120.9 . . ?
C14 C15 C16 118.21(10) . . ?
C16 C15 H15 120.9 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 120.95(10) . . ?
C15 C16 H16 119.5 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
F1 C14 C15 C16 -179.82(10) . . . . ?
O1 C6 C7 C8 -179.73(10) . . . . ?
O2 C8 C9 C10 179.51(10) . . . . ?
N1 C2 C3 C4 -0.71(17) . . . . ?
N1 C2 C11 C12 19.94(16) . . . . ?
N1 C2 C11 C16 -161.35(11) . . . . ?
C2 N1 C10 C5 -0.14(16) . . . . ?
C2 N1 C10 C9 179.40(10) . . . . ?
C2 C3 C4 C5 -0.34(17) . . . . ?
C2 C11 C12 C13 178.32(11) . . . . ?
C2 C11 C16 C15 -177.96(11) . . . . ?
C3 C2 C11 C12 -158.23(11) . . . . ?
C3 C2 C11 C16 20.49(17) . . . . ?
C3 C4 C5 C6 -177.99(11) . . . . ?
C3 C4 C5 C10 1.07(17) . . . . ?
C4 C5 C6 O1 -0.33(16) . . . . ?
C4 C5 C6 C7 179.72(11) . . . . ?
C4 C5 C10 N1 -0.86(17) . . . . ?
C4 C5 C10 C9 179.61(10) . . . . ?
C5 C6 C7 C8 0.22(17) . . . . ?
C6 C5 C10 N1 178.24(10) . . . . ?
C6 C5 C10 C9 -1.28(16) . . . . ?
C6 C7 C8 O2 179.83(10) . . . . ?
C6 C7 C8 C9 -0.51(18) . . . . ?
C7 C8 C9 C10 -0.10(17) . . . . ?
C8 C9 C10 N1 -178.54(10) . . . . ?
C8 C9 C10 C5 1.00(17) . . . . ?
C10 N1 C2 C3 0.93(17) . . . . ?
C10 N1 C2 C11 -177.19(10) . . . . ?
C10 C5 C6 O1 -179.38(10) . . . . ?
C10 C5 C6 C7 0.67(17) . . . . ?
C11 C2 C3 C4 177.36(10) . . . . ?
C11 C12 C13 C14 -0.13(18) . . . . ?
C12 C11 C16 C15 0.78(17) . . . . ?
C12 C13 C14 F1 -179.86(10) . . . . ?
C12 C13 C14 C15 0.40(18) . . . . ?
C13 C14 C15 C16 -0.08(18) . . . . ?
C14 C15 C16 C11 -0.52(17) . . . . ?
C16 C11 C12 C13 -0.44(17) . . . . ?
C17 O1 C6 C5 179.38(10) . . . . ?
C17 O1 C6 C7 -0.68(16) . . . . ?
C18 O2 C8 C7 -175.25(10) . . . . ?
C18 O2 C8 C9 5.11(16) . . . . ?

_olex2_date_sample_data_collection 2020-09-01
_olex2_date_sample_submission    2020-08-31
_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 1.447
_oxdiff_exptl_absorpt_empirical_full_min 0.822
####################################################################### 
# 
# 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_yi5n
_database_code_depnum_ccdc_archive 'CCDC 2207070'
loop_
_audit_author_name
_audit_author_address
'Sergey Lindeman'
;Marquette University
United States of America
;
_audit_update_record             
;
2022-09-13 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_audit_creation_date             2022-09-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/1
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H15 N O3'
_chemical_formula_sum            'C17 H15 N O3'
_chemical_formula_weight         281.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H15 N O3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   14.9864(5)
_cell_length_b                   4.87230(14)
_cell_length_c                   18.6483(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.739(3)
_cell_angle_gamma                90
_cell_volume                     1328.16(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5600
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.4870
_cell_measurement_theta_min      3.8790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 1 26 0.0481
6 0 -26 0.0514
21 0 -1 0.0992
-21 0 1 0.0992
0 -7 -3 0.3453
0 7 3 0.3756
-20 2 1 0.1426
18 3 1 0.2070

_exptl_crystal_size_max          0.762
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.153
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
-5.0000 1.0000 26.0000 0.2635 -0.9355 0.2361
6.0000 0.0000 -26.0000 -0.2648 0.9520 -0.0836
21.0000 -0.0000 -0.9999 0.8901 0.3835 0.2876
-21.0000 0.0000 0.9999 -0.8901 -0.3835 -0.2876
-0.0000 -7.0000 -3.0001 0.2523 0.1000 -0.9888
0.0000 7.0000 3.0001 -0.2523 -0.1000 0.9888
-20.0000 2.0000 0.9999 -0.9362 -0.3673 0.0033
18.0000 3.0000 1.0001 0.6664 0.2672 0.6740

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15671
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         29.706
_diffrn_reflns_theta_min         3.342
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  30.00   1.00   13.56    --  -10.77 -99.00-120.00   50
  2  ω    -52.00  69.00   1.00   13.56    --  -10.77  19.00-180.00  121
  3  ω    -83.00  17.00   1.00   13.56    --  -10.77 -57.00   0.00  100
  4  ω    -14.00  83.00   1.00   13.56    --   10.69  37.00-150.00   97
  5  ω    -20.00  52.00   1.00   13.56    --   10.69 -99.00  30.00   72
;
_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      0.0433478000
_diffrn_orient_matrix_UB_12      -0.0446969000
_diffrn_orient_matrix_UB_13      0.0201889000
_diffrn_orient_matrix_UB_21      0.0167041000
_diffrn_orient_matrix_UB_22      -0.0002524000
_diffrn_orient_matrix_UB_23      -0.0327591000
_diffrn_orient_matrix_UB_31      0.0140042000
_diffrn_orient_matrix_UB_32      0.1384894000
_diffrn_orient_matrix_UB_33      0.0064480000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2761
_reflns_number_total             3460
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.033
_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)+(0.0526P)²+0.7209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1255
_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:
 C2(H2), C3(H3A), C6(H6), C8(H8), C14(H14), C15(H15), C16(H16), C17(H17)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_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
O1 O 0.43752(6) 0.5097(2) 0.70681(5) 0.0231(2) Uani 1 1 d . . . . .
O2 O 0.12215(6) 0.7358(2) 0.63988(5) 0.0221(2) Uani 1 1 d . . . . .
O3 O 0.13168(6) -0.2356(2) 0.41413(5) 0.0218(2) Uani 1 1 d . . . . .
H3 H 0.1586(16) -0.105(5) 0.4532(13) 0.069(7) Uiso 1 1 d . . . . .
N1 N 0.24414(7) 0.0291(2) 0.51002(6) 0.0170(2) Uani 1 1 d . . . . .
C1 C 0.31482(9) -0.1163(3) 0.49809(7) 0.0172(3) Uani 1 1 d . . . . .
C2 C 0.40404(9) -0.0750(3) 0.54215(7) 0.0195(3) Uani 1 1 d . . . . .
H2 H 0.454108 -0.179597 0.533494 0.023 Uiso 1 1 calc R U . . .
C3 C 0.41732(9) 0.1162(3) 0.59702(7) 0.0190(3) Uani 1 1 d . . . . .
H3A H 0.476856 0.144701 0.626599 0.023 Uiso 1 1 calc R U . . .
C4 C 0.34317(9) 0.2713(3) 0.60996(7) 0.0171(3) Uani 1 1 d . . . . .
C5 C 0.35116(9) 0.4754(3) 0.66592(7) 0.0184(3) Uani 1 1 d . . . . .
C6 C 0.27622(9) 0.6209(3) 0.67471(7) 0.0191(3) Uani 1 1 d . . . . .
H6 H 0.281738 0.754484 0.712550 0.023 Uiso 1 1 calc R U . . .
C7 C 0.19020(9) 0.5705(3) 0.62678(7) 0.0182(3) Uani 1 1 d . . . . .
C8 C 0.17888(8) 0.3742(3) 0.57311(7) 0.0177(3) Uani 1 1 d . . . . .
H8 H 0.120349 0.340873 0.542368 0.021 Uiso 1 1 calc R U . . .
C9 C 0.25581(9) 0.2222(3) 0.56431(7) 0.0162(3) Uani 1 1 d . . . . .
C10 C 0.44995(10) 0.7142(3) 0.76351(8) 0.0248(3) Uani 1 1 d . . . . .
H10A H 0.432961 0.894545 0.741410 0.037 Uiso 1 1 calc R U . . .
H10B H 0.514201 0.717132 0.789874 0.037 Uiso 1 1 calc R U . . .
H10C H 0.411169 0.670644 0.797969 0.037 Uiso 1 1 calc R U . . .
C11 C 0.03620(9) 0.7220(3) 0.58823(8) 0.0244(3) Uani 1 1 d . . . . .
H11A H 0.045495 0.756648 0.538628 0.037 Uiso 1 1 calc R U . . .
H11B H -0.005306 0.860747 0.600612 0.037 Uiso 1 1 calc R U . . .
H11C H 0.009503 0.539241 0.590060 0.037 Uiso 1 1 calc R U . . .
C12 C 0.29486(9) -0.3203(3) 0.43808(7) 0.0182(3) Uani 1 1 d . . . . .
C13 C 0.20435(9) -0.3737(3) 0.39963(7) 0.0185(3) Uani 1 1 d . . . . .
C14 C 0.18700(10) -0.5756(3) 0.34509(7) 0.0225(3) Uani 1 1 d . . . . .
H14 H 0.125737 -0.614083 0.320519 0.027 Uiso 1 1 calc R U . . .
C15 C 0.25790(10) -0.7198(3) 0.32655(8) 0.0247(3) Uani 1 1 d . . . . .
H15 H 0.245266 -0.857425 0.289617 0.030 Uiso 1 1 calc R U . . .
C16 C 0.34782(10) -0.6637(3) 0.36186(8) 0.0262(3) Uani 1 1 d . . . . .
H16 H 0.396857 -0.758807 0.348194 0.031 Uiso 1 1 calc R U . . .
C17 C 0.36535(10) -0.4690(3) 0.41688(8) 0.0228(3) Uani 1 1 d . . . . .
H17 H 0.426947 -0.434116 0.441241 0.027 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
O1 C5 1.3598(15) . ?
O1 C10 1.4348(17) . ?
O2 C7 1.3633(16) . ?
O2 C11 1.4297(16) . ?
O3 H3 0.98(3) . ?
O3 C13 1.3570(16) . ?
N1 C1 1.3333(17) . ?
N1 C9 1.3645(17) . ?
C1 C2 1.4209(17) . ?
C1 C12 1.4770(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.3654(19) . ?
C3 H3A 0.9500 . ?
C3 C4 1.4080(18) . ?
C4 C5 1.4273(19) . ?
C4 C9 1.4157(17) . ?
C5 C6 1.3682(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.4189(18) . ?
C7 C8 1.3677(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.4100(18) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.4117(18) . ?
C12 C17 1.4075(19) . ?
C13 C14 1.3978(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(2) . ?
C17 H17 0.9500 . ?

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
C5 O1 C10 116.84(11) . . ?
C7 O2 C11 116.74(10) . . ?
C13 O3 H3 104.6(14) . . ?
C1 N1 C9 120.90(11) . . ?
N1 C1 C2 120.60(12) . . ?
N1 C1 C12 116.64(11) . . ?
C2 C1 C12 122.76(12) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.55(12) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3A 119.9 . . ?
C2 C3 C4 120.29(12) . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 C5 123.85(12) . . ?
C3 C4 C9 117.80(12) . . ?
C9 C4 C5 118.35(12) . . ?
O1 C5 C4 114.31(12) . . ?
O1 C5 C6 125.03(12) . . ?
C6 C5 C4 120.66(11) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.37(12) . . ?
C7 C6 H6 120.3 . . ?
O2 C7 C6 113.35(12) . . ?
O2 C7 C8 124.56(11) . . ?
C8 C7 C6 122.08(12) . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.67(11) . . ?
C9 C8 H8 120.7 . . ?
N1 C9 C4 120.86(12) . . ?
N1 C9 C8 118.29(11) . . ?
C8 C9 C4 120.84(12) . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C1 121.35(12) . . ?
C17 C12 C1 121.33(12) . . ?
C17 C12 C13 117.32(12) . . ?
O3 C13 C12 122.07(12) . . ?
O3 C13 C14 117.73(12) . . ?
C14 C13 C12 120.20(12) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.71(13) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.05(13) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.55(13) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 H17 119.0 . . ?
C16 C17 C12 122.09(13) . . ?
C16 C17 H17 119.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 N1 0.98(3) 1.61(3) 2.5246(14) 152(2) . yes

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
O1 C5 C6 C7 178.11(12) . . . . ?
O2 C7 C8 C9 178.35(12) . . . . ?
O3 C13 C14 C15 178.66(12) . . . . ?
N1 C1 C2 C3 -0.20(19) . . . . ?
N1 C1 C12 C13 -5.14(18) . . . . ?
N1 C1 C12 C17 174.79(12) . . . . ?
C1 N1 C9 C4 -0.65(19) . . . . ?
C1 N1 C9 C8 178.46(12) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
C1 C12 C13 O3 2.03(19) . . . . ?
C1 C12 C13 C14 -177.39(12) . . . . ?
C1 C12 C17 C16 178.81(13) . . . . ?
C2 C1 C12 C13 174.28(12) . . . . ?
C2 C1 C12 C17 -5.8(2) . . . . ?
C2 C3 C4 C5 -179.81(12) . . . . ?
C2 C3 C4 C9 -0.19(19) . . . . ?
C3 C4 C5 O1 -0.07(19) . . . . ?
C3 C4 C5 C6 179.13(12) . . . . ?
C3 C4 C9 N1 0.49(19) . . . . ?
C3 C4 C9 C8 -178.60(12) . . . . ?
C4 C5 C6 C7 -1.0(2) . . . . ?
C5 C4 C9 N1 -179.88(11) . . . . ?
C5 C4 C9 C8 1.03(19) . . . . ?
C5 C6 C7 O2 -177.81(12) . . . . ?
C5 C6 C7 C8 2.0(2) . . . . ?
C6 C7 C8 C9 -1.5(2) . . . . ?
C7 C8 C9 N1 -179.17(12) . . . . ?
C7 C8 C9 C4 -0.06(19) . . . . ?
C9 N1 C1 C2 0.49(19) . . . . ?
C9 N1 C1 C12 179.92(11) . . . . ?
C9 C4 C5 O1 -179.68(11) . . . . ?
C9 C4 C5 C6 -0.48(19) . . . . ?
C10 O1 C5 C4 179.40(11) . . . . ?
C10 O1 C5 C6 0.24(19) . . . . ?
C11 O2 C7 C6 172.36(11) . . . . ?
C11 O2 C7 C8 -7.50(19) . . . . ?
C12 C1 C2 C3 -179.59(12) . . . . ?
C12 C13 C14 C15 -1.9(2) . . . . ?
C13 C12 C17 C16 -1.3(2) . . . . ?
C13 C14 C15 C16 -0.4(2) . . . . ?
C14 C15 C16 C17 1.9(2) . . . . ?
C15 C16 C17 C12 -1.0(2) . . . . ?
C17 C12 C13 O3 -177.90(12) . . . . ?
C17 C12 C13 C14 2.68(19) . . . . ?

_olex2_date_sample_data_collection 2021-01-12
_olex2_date_sample_submission    2021-01-11
_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 1.132
_oxdiff_exptl_absorpt_empirical_full_min 0.839
