# 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. 
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data_1
_audit_block_doi                 10.5517/ccdc.csd.cc2bpzjk
_database_code_depnum_ccdc_archive 'CCDC 2166079'
loop_
_audit_author_name
_audit_author_address
'six-membered heterocycle'
;Minjiang University
China
;
_audit_update_record             
;
2022-04-12 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_audit_creation_date             2022-01-10
_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         'C15 H9 F3 N2 O'
_chemical_formula_sum            'C15 H9 F3 N2 O'
_chemical_formula_weight         290.24
_chemical_absolute_configuration ?
_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 0.0033 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'
F F 0.0171 0.0103 '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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   5.323(3)
_cell_length_b                   41.690(16)
_cell_length_c                   11.890(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.93
_cell_angle_gamma                90
_cell_volume                     2571(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    810
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.988
_cell_measurement_theta_min      3.517
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1543 before and 0.0895 after correction.
The Ratio of minimum to maximum transmission is 0.5998.
The λ/2 correction factor is Not present.
;
_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    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.2187
_diffrn_reflns_Laue_measured_fraction_full 0.802
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4638
_diffrn_reflns_point_group_measured_fraction_full 0.626
_diffrn_reflns_point_group_measured_fraction_max 0.626
_diffrn_reflns_theta_full        24.989
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_min         2.011
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.802
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.554
_reflns_Friedel_fraction_full    0.449
_reflns_Friedel_fraction_max     0.449
_reflns_number_gt                1303
_reflns_number_total             2839
_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       lb20201022
_computing_data_collection       ?
_computing_data_reduction        lb20201022
_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         0.245
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 349 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.4(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.781
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         2839
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      0.780
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1316
_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:
 C00H(H00H), C00I(H00I), C00L(H00L), C00Q(H00Q), C00R(H00R), C00T(H00T),
 C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016)
;
_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
F001 F 0.0763(12) 0.43077(16) 0.5783(5) 0.0432(18) Uani 1 1 d . . . . .
F002 F 0.5373(13) 0.32538(18) 0.1607(6) 0.055(2) Uani 1 1 d . . . . .
F003 F 0.2477(14) 0.38462(19) 0.6149(6) 0.0528(19) Uani 1 1 d . . . . .
F004 F 0.3276(13) 0.41253(19) 0.4741(5) 0.055(2) Uani 1 1 d . . . . .
F005 F 0.3647(16) 0.3701(2) 0.1907(6) 0.069(2) Uani 1 1 d . . . . .
F006 F 0.1797(13) 0.33870(19) 0.0538(5) 0.063(2) Uani 1 1 d . . . . .
N007 N 0.0207(17) 0.2747(2) 0.3109(7) 0.030(2) Uani 1 1 d . . . . .
O008 O 0.2244(16) 0.2720(2) 0.1598(7) 0.050(2) Uani 1 1 d . . . . .
N009 N 0.6820(19) 0.4102(2) 0.7304(8) 0.035(2) Uani 1 1 d . . . . .
O00A O 0.4207(17) 0.48100(18) 0.5761(7) 0.043(2) Uani 1 1 d . . . . .
N00B N 0.0715(18) 0.3405(2) 0.3081(8) 0.035(2) Uani 1 1 d . . . . .
N00C N 0.7645(16) 0.4768(2) 0.7314(8) 0.029(2) Uani 1 1 d . . . . .
C00D C 0.898(2) 0.4234(3) 0.8001(10) 0.035(3) Uani 1 1 d . . . . .
C00E C -0.089(2) 0.2923(3) 0.3865(9) 0.034(3) Uani 1 1 d . . . . .
C00F C 0.798(2) 0.5112(3) 0.7321(9) 0.027(3) Uani 1 1 d . . . . .
C00G C 0.142(2) 0.2876(3) 0.2328(10) 0.035(3) Uani 1 1 d . . . . .
C00H C -0.220(2) 0.2795(3) 0.4644(9) 0.032(3) Uani 1 1 d . . . . .
H00H H -0.227432 0.257366 0.472162 0.039 Uiso 1 1 calc R . . . .
C00I C -0.223(2) 0.2243(3) 0.2447(10) 0.047(4) Uani 1 1 d . . . . .
H00I H -0.355529 0.236497 0.200591 0.057 Uiso 1 1 calc R . . . .
C00J C -0.060(2) 0.3267(3) 0.3815(10) 0.034(3) Uani 1 1 d . . . . .
C00K C 0.283(3) 0.4139(3) 0.5817(11) 0.047(4) Uani 1 1 d . . . . .
C00L C -0.339(2) 0.2988(3) 0.5304(10) 0.042(3) Uani 1 1 d . . . . .
H00L H -0.430301 0.289760 0.580632 0.051 Uiso 1 1 calc R . . . .
C00M C 0.317(3) 0.3385(4) 0.1654(11) 0.052(4) Uani 1 1 d . . . . .
C00N C -0.007(2) 0.2399(3) 0.3094(9) 0.030(3) Uani 1 1 d . . . . .
C00O C 0.559(2) 0.4630(3) 0.6494(10) 0.038(3) Uani 1 1 d . . . . .
C00P C 0.173(2) 0.3231(3) 0.2423(9) 0.033(3) Uani 1 1 d . . . . .
C00Q C -0.187(2) 0.3454(3) 0.4480(9) 0.036(3) Uani 1 1 d . . . . .
H00Q H -0.180617 0.367643 0.442193 0.043 Uiso 1 1 calc R . . . .
C00R C 0.960(2) 0.5243(3) 0.6687(9) 0.035(3) Uani 1 1 d . . . . .
H00R H 1.044211 0.511038 0.625885 0.042 Uiso 1 1 calc R . . . .
C00S C 0.941(2) 0.4558(3) 0.8055(9) 0.030(3) Uani 1 1 d . . . . .
C00T C -0.246(3) 0.1919(3) 0.2442(11) 0.045(4) Uani 1 1 d . . . . .
H00T H -0.396239 0.182261 0.202893 0.054 Uiso 1 1 calc R . . . .
C00U C 1.081(2) 0.4025(3) 0.8685(9) 0.036(3) Uani 1 1 d . . . . .
H00U H 1.054602 0.380416 0.866616 0.043 Uiso 1 1 calc R . . . .
C00V C -0.321(3) 0.3321(4) 0.5212(11) 0.051(4) Uani 1 1 d . . . . .
H00V H -0.401533 0.345274 0.565557 0.061 Uiso 1 1 calc R . . . .
C00W C 0.527(2) 0.4297(3) 0.6620(10) 0.029(3) Uani 1 1 d . . . . .
C00X C 1.298(3) 0.4156(3) 0.9376(10) 0.038(3) Uani 1 1 d . . . . .
H00X H 1.422340 0.401966 0.979660 0.045 Uiso 1 1 calc R . . . .
C00Y C -0.045(3) 0.1729(3) 0.3057(10) 0.043(3) Uani 1 1 d . . . . .
H00Y H -0.053152 0.150637 0.301654 0.052 Uiso 1 1 calc R . . . .
C00Z C 1.160(2) 0.4692(3) 0.8803(10) 0.035(3) Uani 1 1 d . . . . .
H00Z H 1.186089 0.491219 0.885264 0.042 Uiso 1 1 calc R . . . .
C010 C 0.163(3) 0.1881(3) 0.3718(11) 0.049(4) Uani 1 1 d . . . . .
H010 H 0.293251 0.175814 0.417096 0.058 Uiso 1 1 calc R . . . .
C011 C 0.189(3) 0.2209(3) 0.3740(10) 0.049(4) Uani 1 1 d . . . . .
H011 H 0.336770 0.230371 0.418281 0.058 Uiso 1 1 calc R . . . .
C012 C 1.338(3) 0.4477(4) 0.9469(9) 0.044(3) Uani 1 1 d . . . . .
H012 H 1.484260 0.455671 0.997488 0.053 Uiso 1 1 calc R . . . .
C013 C 0.700(3) 0.5631(3) 0.7960(10) 0.051(4) Uani 1 1 d . . . . .
H013 H 0.615182 0.576454 0.838091 0.061 Uiso 1 1 calc R . . . .
C014 C 0.667(2) 0.5297(4) 0.7969(10) 0.047(4) Uani 1 1 d . . . . .
H014 H 0.560188 0.520234 0.839633 0.056 Uiso 1 1 calc R . . . .
C015 C 0.998(3) 0.5576(3) 0.6692(11) 0.049(4) Uani 1 1 d . . . . .
H015 H 1.110252 0.567032 0.629359 0.059 Uiso 1 1 calc R . . . .
C016 C 0.860(2) 0.5755(3) 0.7315(9) 0.043(3) Uani 1 1 d . . . . .
H016 H 0.877134 0.597636 0.729705 0.052 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
F001 C00K 1.299(14) . ?
F002 C00M 1.306(15) . ?
F003 C00K 1.307(13) . ?
F004 C00K 1.354(13) . ?
F005 C00M 1.364(15) . ?
F006 C00M 1.364(13) . ?
N007 C00E 1.389(13) . ?
N007 C00G 1.354(13) . ?
N007 C00N 1.457(14) . ?
O008 C00G 1.240(12) . ?
N009 C00D 1.373(15) . ?
N009 C00W 1.305(14) . ?
O00A C00O 1.257(15) . ?
N00B C00J 1.361(14) . ?
N00B C00P 1.273(15) . ?
N00C C00F 1.449(12) . ?
N00C C00O 1.415(14) . ?
N00C C00S 1.430(14) . ?
C00D C00S 1.372(15) . ?
C00D C00U 1.419(16) . ?
C00E C00H 1.385(15) . ?
C00E C00J 1.442(14) . ?
C00F C00R 1.377(14) . ?
C00F C014 1.383(14) . ?
C00G C00P 1.492(16) . ?
C00H H00H 0.9300 . ?
C00H C00L 1.372(15) . ?
C00I H00I 0.9300 . ?
C00I C00N 1.393(17) . ?
C00I C00T 1.357(14) . ?
C00J C00Q 1.391(16) . ?
C00K C00W 1.576(17) . ?
C00L H00L 0.9300 . ?
C00L C00V 1.398(17) . ?
C00M C00P 1.465(17) . ?
C00N C011 1.396(16) . ?
C00O C00W 1.409(15) . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.362(16) . ?
C00R H00R 0.9300 . ?
C00R C015 1.403(15) . ?
C00S C00Z 1.414(17) . ?
C00T H00T 0.9300 . ?
C00T C00Y 1.399(18) . ?
C00U H00U 0.9300 . ?
C00U C00X 1.372(16) . ?
C00V H00V 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C012 1.357(16) . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.364(18) . ?
C00Z H00Z 0.9300 . ?
C00Z C012 1.410(17) . ?
C010 H010 0.9300 . ?
C010 C011 1.372(16) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C014 1.405(16) . ?
C013 C016 1.370(16) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C016 1.373(16) . ?
C016 H016 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
C00E N007 C00N 118.7(9) . . ?
C00G N007 C00E 124.6(10) . . ?
C00G N007 C00N 116.7(9) . . ?
C00W N009 C00D 116.9(11) . . ?
C00P N00B C00J 120.3(12) . . ?
C00O N00C C00F 118.9(10) . . ?
C00O N00C C00S 118.4(11) . . ?
C00S N00C C00F 122.6(10) . . ?
N009 C00D C00U 118.4(12) . . ?
C00S C00D N009 122.0(11) . . ?
C00S C00D C00U 119.6(12) . . ?
N007 C00E C00J 115.8(10) . . ?
C00H C00E N007 125.2(12) . . ?
C00H C00E C00J 119.1(11) . . ?
C00R C00F N00C 118.7(10) . . ?
C00R C00F C014 122.8(12) . . ?
C014 C00F N00C 118.5(11) . . ?
N007 C00G C00P 113.9(10) . . ?
O008 C00G N007 124.7(12) . . ?
O008 C00G C00P 121.4(11) . . ?
C00E C00H H00H 119.3 . . ?
C00L C00H C00E 121.5(13) . . ?
C00L C00H H00H 119.3 . . ?
C00N C00I H00I 119.0 . . ?
C00T C00I H00I 119.0 . . ?
C00T C00I C00N 122.0(13) . . ?
N00B C00J C00E 121.4(11) . . ?
N00B C00J C00Q 120.8(12) . . ?
C00Q C00J C00E 117.6(11) . . ?
F001 C00K F003 109.8(11) . . ?
F001 C00K F004 108.6(11) . . ?
F001 C00K C00W 111.7(11) . . ?
F003 C00K F004 108.3(10) . . ?
F003 C00K C00W 111.2(11) . . ?
F004 C00K C00W 107.1(10) . . ?
C00H C00L H00L 120.4 . . ?
C00H C00L C00V 119.2(13) . . ?
C00V C00L H00L 120.4 . . ?
F002 C00M F005 106.7(12) . . ?
F002 C00M F006 104.6(11) . . ?
F002 C00M C00P 116.3(13) . . ?
F005 C00M C00P 112.5(12) . . ?
F006 C00M F005 103.9(11) . . ?
F006 C00M C00P 111.7(11) . . ?
C00I C00N N007 122.6(12) . . ?
C00I C00N C011 117.6(13) . . ?
C011 C00N N007 119.8(11) . . ?
O00A C00O N00C 118.5(12) . . ?
O00A C00O C00W 126.7(11) . . ?
C00W C00O N00C 114.8(12) . . ?
N00B C00P C00G 123.7(11) . . ?
N00B C00P C00M 119.2(13) . . ?
C00M C00P C00G 116.9(12) . . ?
C00J C00Q H00Q 119.2 . . ?
C00V C00Q C00J 121.7(13) . . ?
C00V C00Q H00Q 119.2 . . ?
C00F C00R H00R 120.2 . . ?
C00F C00R C015 119.6(10) . . ?
C015 C00R H00R 120.2 . . ?
C00D C00S N00C 119.6(11) . . ?
C00D C00S C00Z 121.4(11) . . ?
C00Z C00S N00C 118.9(11) . . ?
C00I C00T H00T 119.9 . . ?
C00I C00T C00Y 120.2(13) . . ?
C00Y C00T H00T 119.9 . . ?
C00D C00U H00U 120.8 . . ?
C00X C00U C00D 118.4(13) . . ?
C00X C00U H00U 120.8 . . ?
C00L C00V H00V 119.7 . . ?
C00Q C00V C00L 120.7(14) . . ?
C00Q C00V H00V 119.7 . . ?
N009 C00W C00K 115.9(12) . . ?
N009 C00W C00O 127.3(11) . . ?
C00O C00W C00K 116.8(11) . . ?
C00U C00X H00X 118.7 . . ?
C012 C00X C00U 122.7(14) . . ?
C012 C00X H00X 118.7 . . ?
C00T C00Y H00Y 121.1 . . ?
C010 C00Y C00T 117.8(13) . . ?
C010 C00Y H00Y 121.1 . . ?
C00S C00Z H00Z 121.2 . . ?
C012 C00Z C00S 117.5(12) . . ?
C012 C00Z H00Z 121.2 . . ?
C00Y C010 H010 118.7 . . ?
C00Y C010 C011 122.6(14) . . ?
C011 C010 H010 118.7 . . ?
C00N C011 H011 120.2 . . ?
C010 C011 C00N 119.6(13) . . ?
C010 C011 H011 120.2 . . ?
C00X C012 C00Z 120.3(14) . . ?
C00X C012 H012 119.9 . . ?
C00Z C012 H012 119.9 . . ?
C014 C013 H013 120.9 . . ?
C016 C013 H013 120.9 . . ?
C016 C013 C014 118.2(12) . . ?
C00F C014 C013 117.9(12) . . ?
C00F C014 H014 121.1 . . ?
C013 C014 H014 121.1 . . ?
C00R C015 H015 121.7 . . ?
C016 C015 C00R 116.6(12) . . ?
C016 C015 H015 121.7 . . ?
C013 C016 C015 124.9(14) . . ?
C013 C016 H016 117.5 . . ?
C015 C016 H016 117.5 . . ?

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
F001 C00K C00W N009 136.7(11) . . . . ?
F001 C00K C00W C00O -45.3(15) . . . . ?
F002 C00M C00P N00B 135.4(13) . . . . ?
F002 C00M C00P C00G -48.3(16) . . . . ?
F003 C00K C00W N009 13.7(15) . . . . ?
F003 C00K C00W C00O -168.4(10) . . . . ?
F004 C00K C00W N009 -104.5(12) . . . . ?
F004 C00K C00W C00O 73.4(13) . . . . ?
F005 C00M C00P N00B 11.9(17) . . . . ?
F005 C00M C00P C00G -171.9(10) . . . . ?
F006 C00M C00P N00B -104.6(14) . . . . ?
F006 C00M C00P C00G 71.7(16) . . . . ?
N007 C00E C00H C00L -175.3(10) . . . . ?
N007 C00E C00J N00B -0.9(16) . . . . ?
N007 C00E C00J C00Q 174.1(9) . . . . ?
N007 C00G C00P N00B -7.6(17) . . . . ?
N007 C00G C00P C00M 176.3(10) . . . . ?
N007 C00N C011 C010 -179.5(10) . . . . ?
O008 C00G C00P N00B 173.1(11) . . . . ?
O008 C00G C00P C00M -3.0(17) . . . . ?
N009 C00D C00S N00C -4.1(15) . . . . ?
N009 C00D C00S C00Z 178.1(10) . . . . ?
N009 C00D C00U C00X 179.5(9) . . . . ?
O00A C00O C00W N009 173.2(11) . . . . ?
O00A C00O C00W C00K -4.5(16) . . . . ?
N00B C00J C00Q C00V 179.4(10) . . . . ?
N00C C00F C00R C015 -179.3(10) . . . . ?
N00C C00F C014 C013 -179.5(11) . . . . ?
N00C C00O C00W N009 -9.0(16) . . . . ?
N00C C00O C00W C00K 173.4(9) . . . . ?
N00C C00S C00Z C012 -176.1(9) . . . . ?
C00D N009 C00W C00K 179.1(9) . . . . ?
C00D N009 C00W C00O 1.5(17) . . . . ?
C00D C00S C00Z C012 1.7(16) . . . . ?
C00D C00U C00X C012 3.1(16) . . . . ?
C00E N007 C00G O008 -174.7(11) . . . . ?
C00E N007 C00G C00P 6.0(16) . . . . ?
C00E N007 C00N C00I 84.6(13) . . . . ?
C00E N007 C00N C011 -95.9(12) . . . . ?
C00E C00H C00L C00V -1.9(18) . . . . ?
C00E C00J C00Q C00V 4.4(17) . . . . ?
C00F N00C C00O O00A 3.5(14) . . . . ?
C00F N00C C00O C00W -174.5(9) . . . . ?
C00F N00C C00S C00D -179.6(10) . . . . ?
C00F N00C C00S C00Z -1.8(14) . . . . ?
C00F C00R C015 C016 -2.1(18) . . . . ?
C00G N007 C00E C00H 178.1(11) . . . . ?
C00G N007 C00E C00J -2.3(16) . . . . ?
C00G N007 C00N C00I -92.0(13) . . . . ?
C00G N007 C00N C011 87.5(13) . . . . ?
C00H C00E C00J N00B 178.7(10) . . . . ?
C00H C00E C00J C00Q -6.2(17) . . . . ?
C00H C00L C00V C00Q -0.1(18) . . . . ?
C00I C00N C011 C010 0.0(17) . . . . ?
C00I C00T C00Y C010 4.7(19) . . . . ?
C00J N00B C00P C00G 5.0(17) . . . . ?
C00J N00B C00P C00M -179.0(10) . . . . ?
C00J C00E C00H C00L 5.1(18) . . . . ?
C00J C00Q C00V C00L -1.2(19) . . . . ?
C00N N007 C00E C00H 1.8(17) . . . . ?
C00N N007 C00E C00J -178.6(10) . . . . ?
C00N N007 C00G O008 1.7(17) . . . . ?
C00N N007 C00G C00P -177.6(9) . . . . ?
C00N C00I C00T C00Y -2.9(19) . . . . ?
C00O N00C C00F C00R -92.4(12) . . . . ?
C00O N00C C00F C014 87.8(12) . . . . ?
C00O N00C C00S C00D -3.8(13) . . . . ?
C00O N00C C00S C00Z 174.1(9) . . . . ?
C00P N00B C00J C00E -0.6(17) . . . . ?
C00P N00B C00J C00Q -175.4(11) . . . . ?
C00R C00F C014 C013 0.7(17) . . . . ?
C00R C015 C016 C013 3(2) . . . . ?
C00S N00C C00F C00R 83.4(12) . . . . ?
C00S N00C C00F C014 -96.4(12) . . . . ?
C00S N00C C00O O00A -172.4(9) . . . . ?
C00S N00C C00O C00W 9.5(12) . . . . ?
C00S C00D C00U C00X -0.8(15) . . . . ?
C00S C00Z C012 C00X 0.6(16) . . . . ?
C00T C00I C00N N007 -180.0(10) . . . . ?
C00T C00I C00N C011 0.5(18) . . . . ?
C00T C00Y C010 C011 -4(2) . . . . ?
C00U C00D C00S N00C 176.2(9) . . . . ?
C00U C00D C00S C00Z -1.6(15) . . . . ?
C00U C00X C012 C00Z -3.0(17) . . . . ?
C00W N009 C00D C00S 5.4(15) . . . . ?
C00W N009 C00D C00U -174.9(10) . . . . ?
C00Y C010 C011 C00N 2(2) . . . . ?
C014 C00F C00R C015 0.4(18) . . . . ?
C014 C013 C016 C015 -2(2) . . . . ?
C016 C013 C014 C00F -0.1(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
