# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p20210516d
_database_code_depnum_ccdc_archive 'CCDC 2086556'
loop_
_audit_author_name
_audit_author_address
'Hua Rong'
;Nankai University
China
;
_audit_update_record             
;
2021-05-28 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_audit_creation_date             2021-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H14 F3 N O2'
_chemical_formula_sum            'C21 H14 F3 N O2'
_chemical_formula_weight         369.33
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.41501(4)
_cell_length_b                   11.47864(6)
_cell_length_c                   16.21315(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1752.179(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16271
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      78.5980
_cell_measurement_theta_min      4.7030
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21558
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.072
_diffrn_reflns_theta_min         4.720
_diffrn_ambient_temperature      293.15
_diffrn_detector                 pilatus
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  94.00   0.50    0.50    --    5.00  27.00 145.00  258
  2  ω    -89.00  41.00   0.50    0.50    --  -48.80  27.00 145.00  260
  3  ω   -138.00  -8.00   0.50    0.50    --  -48.80 -27.00 -16.00  260
  4  ω   -137.00-111.00   0.50    1.50    -- -110.00  57.00 -60.00   52
  5  ω   -199.00 -70.00   0.50    1.50    -- -110.00 -27.00 -16.00  258
  6  ω    -82.00  41.00   0.50    0.50    --  -48.80  38.00 -60.00  246
  7  ω    -83.00  41.00   0.50    0.50    --  -48.80  72.00-180.00  248
  8  ω   -144.00 -21.00   0.50    1.50    -- -110.00  72.00 -30.00  246
  9  ω   -199.00 -77.00   0.50    1.50    -- -110.00 -38.00 150.00  244
 10  ω   -144.00 -21.00   0.50    1.50    -- -110.00  72.00 120.00  246
 11  ω   -140.00 -21.00   0.50    1.50    -- -110.00  57.00 120.00  238
 12  ω   -199.00 -80.00   0.50    1.50    -- -110.00 -57.00   0.00  238
 13  ω   -137.00 -28.00   0.50    1.50    -- -110.00  57.00 -60.00  218
 14  ω    -71.00 -28.00   0.50    1.50    -- -110.00  57.00 -60.00   86
 15  ω   -144.00 -21.00   0.50    1.50    -- -110.00  72.00 -60.00  246
 16  ω   -140.00 -21.00   0.50    1.50    -- -110.00  57.00 -30.00  238
 17  ω   -191.00-165.00   0.50    1.50    -- -110.00 -57.00 -60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1612764000
_diffrn_orient_matrix_UB_12      -0.0218498000
_diffrn_orient_matrix_UB_13      -0.0048729000
_diffrn_orient_matrix_UB_21      -0.0164190000
_diffrn_orient_matrix_UB_22      -0.0419338000
_diffrn_orient_matrix_UB_23      -0.0897774000
_diffrn_orient_matrix_UB_31      0.0224518000
_diffrn_orient_matrix_UB_32      0.1255480000
_diffrn_orient_matrix_UB_33      -0.0308061000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   Rotating-anode
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                3672
_reflns_number_total             3730
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.100
_refine_diff_density_rms         0.022
_refine_ls_abs_structure_details 
;
 Flack x determined using 1536 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_coef       0.0073(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.064
_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)+(0.0395P)²+0.1177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0742
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21)
;
_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 0.2564(2) 1.00966(15) 0.49821(12) 0.1201(6) Uani 1 1 d . . . . .
F2 F 0.63418(10) 0.72985(11) 0.25592(8) 0.0741(3) Uani 1 1 d . . . . .
F3 F 0.58338(11) 0.55868(10) 0.20651(8) 0.0728(3) Uani 1 1 d . . . . .
O1 O 0.20489(11) 0.73382(9) 0.28540(6) 0.0476(2) Uani 1 1 d . . . . .
O2 O 0.44445(15) 0.81887(11) 0.16580(9) 0.0684(4) Uani 1 1 d . . . . .
N1 N 0.36455(14) 0.52555(11) 0.32236(10) 0.0553(3) Uani 1 1 d . . . . .
H1 H 0.402446 0.457377 0.322420 0.066 Uiso 1 1 calc R . . . .
C1 C 0.3074(3) 0.91583(19) 0.45736(13) 0.0742(5) Uani 1 1 d . . . . .
C2 C 0.4339(3) 0.8674(2) 0.48194(12) 0.0742(6) Uani 1 1 d . . . . .
H2 H 0.484520 0.898066 0.526160 0.089 Uiso 1 1 calc R . . . .
C3 C 0.4836(2) 0.77228(18) 0.43931(11) 0.0625(4) Uani 1 1 d . . . . .
H3 H 0.569433 0.738645 0.454854 0.075 Uiso 1 1 calc R . . . .
C4 C 0.40841(16) 0.72521(14) 0.37339(9) 0.0480(3) Uani 1 1 d . . . . .
C5 C 0.46206(15) 0.62165(13) 0.32564(10) 0.0495(3) Uani 1 1 d . . . . .
H5 H 0.543514 0.592811 0.357257 0.059 Uiso 1 1 calc R . . . .
C6 C 0.21776(16) 0.52808(13) 0.31910(9) 0.0468(3) Uani 1 1 d . . . . .
C7 C 0.1427(2) 0.42404(15) 0.33184(12) 0.0599(4) Uani 1 1 d . . . . .
H7 H 0.191826 0.356880 0.346522 0.072 Uiso 1 1 calc R . . . .
C8 C -0.0027(2) 0.41992(19) 0.32290(13) 0.0697(5) Uani 1 1 d . . . . .
H8 H -0.050147 0.349717 0.330664 0.084 Uiso 1 1 calc R . . . .
C9 C -0.07852(19) 0.5181(2) 0.30268(13) 0.0710(5) Uani 1 1 d . . . . .
H9 H -0.176484 0.514271 0.295836 0.085 Uiso 1 1 calc R . . . .
C10 C -0.00789(17) 0.62226(16) 0.29265(11) 0.0576(4) Uani 1 1 d . . . . .
H10 H -0.058566 0.689550 0.280223 0.069 Uiso 1 1 calc R . . . .
C11 C 0.13819(16) 0.62699(13) 0.30103(9) 0.0455(3) Uani 1 1 d . . . . .
C12 C 0.28035(16) 0.77717(13) 0.35209(9) 0.0457(3) Uani 1 1 d . . . . .
C13 C 0.2279(2) 0.87290(15) 0.39314(11) 0.0594(4) Uani 1 1 d . . . . .
H13 H 0.142164 0.907089 0.378031 0.071 Uiso 1 1 calc R . . . .
C14 C 0.52343(15) 0.65582(14) 0.24048(11) 0.0520(4) Uani 1 1 d . . . . .
C15 C 0.42937(16) 0.71544(13) 0.17445(10) 0.0489(3) Uani 1 1 d . . . . .
C16 C 0.32661(17) 0.64806(15) 0.12386(9) 0.0501(3) Uani 1 1 d . . . . .
C17 C 0.2402(2) 0.71239(19) 0.07157(12) 0.0689(5) Uani 1 1 d . . . . .
H17 H 0.252219 0.792588 0.067368 0.083 Uiso 1 1 calc R . . . .
C18 C 0.1363(3) 0.6571(3) 0.02571(15) 0.0940(8) Uani 1 1 d . . . . .
H18 H 0.078426 0.700633 -0.009106 0.113 Uiso 1 1 calc R . . . .
C19 C 0.1177(3) 0.5388(3) 0.03105(15) 0.0926(8) Uani 1 1 d . . . . .
H19 H 0.046459 0.502461 0.000811 0.111 Uiso 1 1 calc R . . . .
C20 C 0.2041(3) 0.4751(2) 0.08081(15) 0.0834(6) Uani 1 1 d . . . . .
H20 H 0.192702 0.394663 0.083449 0.100 Uiso 1 1 calc R . . . .
C21 C 0.3088(2) 0.52801(16) 0.12761(13) 0.0641(4) Uani 1 1 d . . . . .
H21 H 0.367042 0.483349 0.161463 0.077 Uiso 1 1 calc R . . . .


_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 C1 1.353(2) . ?
F2 C14 1.3682(18) . ?
F3 C14 1.3657(18) . ?
O1 C11 1.4008(18) . ?
O1 C12 1.3863(18) . ?
O2 C15 1.2039(19) . ?
N1 H1 0.8600 . ?
N1 C5 1.436(2) . ?
N1 C6 1.383(2) . ?
C1 C2 1.374(3) . ?
C1 C13 1.374(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(2) . ?
C4 C5 1.506(2) . ?
C4 C12 1.389(2) . ?
C5 H5 0.9800 . ?
C5 C14 1.547(2) . ?
C6 C7 1.403(2) . ?
C6 C11 1.391(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.377(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(2) . ?
C12 C13 1.376(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.549(2) . ?
C15 C16 1.485(2) . ?
C16 C17 1.388(3) . ?
C16 C21 1.390(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.359(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(3) . ?
C21 H21 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
C12 O1 C11 113.76(11) . . ?
C5 N1 H1 115.7 . . ?
C6 N1 H1 115.7 . . ?
C6 N1 C5 128.60(13) . . ?
F1 C1 C2 119.2(2) . . ?
F1 C1 C13 117.6(2) . . ?
C13 C1 C2 123.17(18) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.10(18) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.43(19) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 122.05(15) . . ?
C12 C4 C3 117.79(16) . . ?
C12 C4 C5 120.16(14) . . ?
N1 C5 C4 114.27(13) . . ?
N1 C5 H5 105.1 . . ?
N1 C5 C14 113.60(13) . . ?
C4 C5 H5 105.1 . . ?
C4 C5 C14 112.57(13) . . ?
C14 C5 H5 105.1 . . ?
N1 C6 C7 118.67(14) . . ?
N1 C6 C11 124.27(14) . . ?
C11 C6 C7 117.02(14) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.96(18) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.90(18) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.28(16) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.16(17) . . ?
C11 C10 H10 119.9 . . ?
C6 C11 O1 120.73(12) . . ?
C10 C11 O1 117.54(14) . . ?
C10 C11 C6 121.60(15) . . ?
O1 C12 C4 118.99(13) . . ?
C13 C12 O1 118.67(14) . . ?
C13 C12 C4 122.30(15) . . ?
C1 C13 C12 117.20(18) . . ?
C1 C13 H13 121.4 . . ?
C12 C13 H13 121.4 . . ?
F2 C14 C5 106.19(14) . . ?
F2 C14 C15 106.73(13) . . ?
F3 C14 F2 105.42(12) . . ?
F3 C14 C5 107.89(13) . . ?
F3 C14 C15 108.56(14) . . ?
C5 C14 C15 121.02(12) . . ?
O2 C15 C14 116.66(15) . . ?
O2 C15 C16 121.73(16) . . ?
C16 C15 C14 121.60(13) . . ?
C17 C16 C15 116.23(16) . . ?
C17 C16 C21 118.92(17) . . ?
C21 C16 C15 124.81(16) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(2) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(2) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 H21 120.1 . . ?
C20 C21 C16 119.8(2) . . ?
C20 C21 H21 120.1 . . ?

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 C1 C2 C3 -179.8(2) . . . . ?
F1 C1 C13 C12 -179.79(19) . . . . ?
F2 C14 C15 O2 -18.8(2) . . . . ?
F2 C14 C15 C16 160.70(13) . . . . ?
F3 C14 C15 O2 -131.98(15) . . . . ?
F3 C14 C15 C16 47.51(18) . . . . ?
O1 C12 C13 C1 -178.06(16) . . . . ?
O2 C15 C16 C17 -5.6(2) . . . . ?
O2 C15 C16 C21 176.61(17) . . . . ?
N1 C5 C14 F2 -167.57(12) . . . . ?
N1 C5 C14 F3 -54.95(15) . . . . ?
N1 C5 C14 C15 70.81(17) . . . . ?
N1 C6 C7 C8 -174.88(18) . . . . ?
N1 C6 C11 O1 -0.7(2) . . . . ?
N1 C6 C11 C10 175.12(16) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C1 C13 C12 -0.5(3) . . . . ?
C2 C3 C4 C5 179.49(17) . . . . ?
C2 C3 C4 C12 -0.3(3) . . . . ?
C3 C4 C5 N1 124.18(17) . . . . ?
C3 C4 C5 C14 -104.29(17) . . . . ?
C3 C4 C12 O1 178.44(14) . . . . ?
C3 C4 C12 C13 0.7(2) . . . . ?
C4 C5 C14 F2 60.57(15) . . . . ?
C4 C5 C14 F3 173.19(13) . . . . ?
C4 C5 C14 C15 -61.05(18) . . . . ?
C4 C12 C13 C1 -0.4(3) . . . . ?
C5 N1 C6 C7 -168.15(16) . . . . ?
C5 N1 C6 C11 14.2(3) . . . . ?
C5 C4 C12 O1 -1.4(2) . . . . ?
C5 C4 C12 C13 -179.10(15) . . . . ?
C5 C14 C15 O2 102.57(18) . . . . ?
C5 C14 C15 C16 -77.94(19) . . . . ?
C6 N1 C5 C4 34.3(2) . . . . ?
C6 N1 C5 C14 -96.73(19) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C7 C6 C11 O1 -178.38(14) . . . . ?
C7 C6 C11 C10 -2.5(2) . . . . ?
C7 C8 C9 C10 -1.1(3) . . . . ?
C8 C9 C10 C11 1.5(3) . . . . ?
C9 C10 C11 O1 176.35(15) . . . . ?
C9 C10 C11 C6 0.4(3) . . . . ?
C11 O1 C12 C4 73.53(16) . . . . ?
C11 O1 C12 C13 -108.68(15) . . . . ?
C11 C6 C7 C8 2.9(3) . . . . ?
C12 O1 C11 C6 -63.32(17) . . . . ?
C12 O1 C11 C10 120.68(15) . . . . ?
C12 C4 C5 N1 -56.0(2) . . . . ?
C12 C4 C5 C14 75.54(17) . . . . ?
C13 C1 C2 C3 0.8(3) . . . . ?
C14 C15 C16 C17 174.91(14) . . . . ?
C14 C15 C16 C21 -2.9(2) . . . . ?
C15 C16 C17 C18 -176.42(18) . . . . ?
C15 C16 C21 C20 176.40(17) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C17 C16 C21 C20 -1.3(3) . . . . ?
C17 C18 C19 C20 -1.2(4) . . . . ?
C18 C19 C20 C21 1.4(4) . . . . ?
C19 C20 C21 C16 -0.1(3) . . . . ?
C21 C16 C17 C18 1.5(3) . . . . ?

_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 1.229
_oxdiff_exptl_absorpt_empirical_full_min 0.787
