# 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_20210731
_database_code_depnum_ccdc_archive 'CCDC 2100010'
loop_
_audit_author_name
_audit_author_address
'Bo Lin'
;Fuzhou University
China
;
_audit_update_record             
;
2021-07-31 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;
_audit_creation_date             2021-07-31
_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         '0.5(C15 H10 F3 N2 O), 0.5(C15 H11 F3 N2 O)'
_chemical_formula_sum            'C15 H10.50 F3 N2 O'
_chemical_formula_weight         291.75
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4756(6)
_cell_length_b                   9.5676(6)
_cell_length_c                   15.3387(10)
_cell_angle_alpha                77.061(2)
_cell_angle_beta                 76.393(2)
_cell_angle_gamma                87.670(2)
_cell_volume                     1317.13(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.671
_cell_measurement_theta_min      2.212
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.7035
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0819 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.9432.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44764
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.619
_diffrn_reflns_theta_min         2.184
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5049
_reflns_number_total             7412
_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         0.703
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.002
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1568
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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 0.90054(12) 0.26281(10) 0.90599(7) 0.0396(3) Uani 1 1 d . . . . .
F002 F 0.74020(10) 0.58439(12) 0.59755(7) 0.0423(3) Uani 1 1 d . . . . .
F003 F 1.01498(12) 0.42434(12) 0.79408(7) 0.0445(3) Uani 1 1 d . . . . .
F004 F 0.78521(12) 0.39560(12) 0.81512(8) 0.0464(3) Uani 1 1 d . . . . .
O005 O 1.00680(12) 1.02155(12) 0.28509(7) 0.0287(3) Uani 1 1 d . . . . .
O006 O 0.45667(12) -0.00584(12) 1.20551(8) 0.0289(3) Uani 1 1 d . . . . .
F007 F 0.63403(13) 0.72279(14) 0.68307(9) 0.0530(3) Uani 1 1 d . . . . .
F008 F 0.57967(12) 0.49858(15) 0.71962(8) 0.0609(4) Uani 1 1 d . . . . .
N009 N 0.77834(14) 0.48239(14) 1.00332(9) 0.0233(3) Uani 1 1 d . . . . .
N00A N 0.51457(13) 0.72160(14) 0.51116(9) 0.0234(3) Uani 1 1 d . . . . .
N00B N 0.36583(14) 0.57892(14) 0.63250(9) 0.0269(3) Uani 1 1 d . . . . .
N00C N 0.92439(14) 0.63371(14) 0.88527(9) 0.0261(3) Uani 1 1 d . . . . .
C00D C 0.88497(16) 0.95488(16) 0.34356(10) 0.0226(3) Uani 1 1 d . . . . .
C00E C 0.64128(16) 0.80194(16) 0.45371(10) 0.0224(3) Uani 1 1 d . . . . .
C00F C 0.77919(16) 0.61204(17) 1.03002(11) 0.0241(3) Uani 1 1 d . . . . .
C00G C 0.52882(16) 0.11597(16) 1.15338(10) 0.0230(3) Uani 1 1 d . . . . .
C00H C 0.29117(17) 0.63001(16) 0.56390(11) 0.0235(3) Uani 1 1 d . . . . .
C00I C 0.69206(16) 0.35728(16) 1.05537(10) 0.0234(3) Uani 1 1 d . . . . .
C00J C 0.86940(16) 0.70459(17) 0.95583(11) 0.0242(3) Uani 1 1 d . . . . .
C00K C 0.38126(16) 0.71796(16) 0.48800(11) 0.0233(3) Uani 1 1 d . . . . .
C00L C 0.86736(16) 0.50500(17) 0.91636(10) 0.0241(3) Uani 1 1 d . . . . .
C00M C 0.49782(17) 0.19317(17) 1.07189(11) 0.0256(3) Uani 1 1 d . . . . .
C00N C 0.83286(17) 0.84065(17) 0.31775(11) 0.0249(3) Uani 1 1 d . . . . .
C00O C 0.72235(17) 0.28200(17) 1.13741(11) 0.0253(3) Uani 1 1 d . . . . .
C00P C 0.49539(17) 0.63610(17) 0.59772(11) 0.0252(3) Uani 1 1 d . . . . .
C00Q C 0.71145(17) 0.76372(17) 0.37243(11) 0.0247(3) Uani 1 1 d . . . . .
C00R C 0.33522(18) 0.78572(18) 0.40980(11) 0.0269(3) Uani 1 1 d . . . . .
C00S C 0.69050(18) 0.91756(18) 0.47896(11) 0.0274(4) Uani 1 1 d . . . . .
C00T C 0.81290(17) 0.99461(17) 0.42491(11) 0.0261(3) Uani 1 1 d . . . . .
C00U C 0.64054(18) 0.16196(18) 1.18619(11) 0.0267(3) Uani 1 1 d . . . . .
C00V C 0.57940(17) 0.31503(17) 1.02347(11) 0.0258(3) Uani 1 1 d . . . . .
C00W C 0.14601(17) 0.60605(17) 0.56351(11) 0.0269(3) Uani 1 1 d . . . . .
C00X C 0.88924(18) 0.84677(18) 0.95866(12) 0.0293(4) Uani 1 1 d . . . . .
C00Y C 0.70713(18) 0.65551(19) 1.10955(11) 0.0281(4) Uani 1 1 d . . . . .
C00Z C 0.89213(18) 0.39594(18) 0.85837(11) 0.0294(4) Uani 1 1 d . . . . .
C010 C 0.19138(18) 0.76164(18) 0.41094(12) 0.0303(4) Uani 1 1 d . . . . .
C011 C 0.81556(18) 0.89133(19) 1.03650(13) 0.0312(4) Uani 1 1 d . . . . .
C012 C 0.09806(18) 0.67376(18) 0.48690(12) 0.0301(4) Uani 1 1 d . . . . .
C013 C 0.72645(18) 0.79708(19) 1.11125(12) 0.0312(4) Uani 1 1 d . . . . .
C014 C 0.61299(18) 0.6100(2) 0.64963(12) 0.0318(4) Uani 1 1 d . . . . .
C015 C 0.3612(2) -0.0712(2) 1.16617(13) 0.0332(4) Uani 1 1 d . . . . .
C016 C 1.0710(2) 1.1326(2) 0.31239(13) 0.0342(4) Uani 1 1 d . . . . .
H00V H 0.5609(19) 0.3648(19) 0.9693(13) 0.028(5) Uiso 1 1 d . . . . .
H00O H 0.8023(19) 0.3139(19) 1.1614(12) 0.029(5) Uiso 1 1 d . . . . .
H00Y H 0.6530(19) 0.5917(19) 1.1613(12) 0.027(5) Uiso 1 1 d . . . . .
H00X H 0.959(2) 0.911(2) 0.9032(12) 0.038(5) Uiso 1 1 d . . . . .
H00T H 0.8540(19) 1.0676(19) 0.4469(12) 0.029(5) Uiso 1 1 d . . . . .
H00Q H 0.671(2) 0.682(2) 0.3568(13) 0.037(5) Uiso 1 1 d . . . . .
H00N H 0.888(2) 0.819(2) 0.2617(14) 0.048(6) Uiso 1 1 d . . . . .
H00U H 0.6608(19) 0.1072(19) 1.2410(12) 0.032(5) Uiso 1 1 d . . . . .
H011 H 0.826(2) 0.989(2) 1.0391(12) 0.034(5) Uiso 1 1 d . . . . .
H01A H 1.161(2) 1.1636(19) 0.2656(13) 0.032(5) Uiso 1 1 d . . . . .
H012 H -0.0066(19) 0.6611(19) 0.4864(12) 0.029(5) Uiso 1 1 d . . . . .
H00S H 0.642(2) 0.946(2) 0.5337(13) 0.042(5) Uiso 1 1 d . . . . .
H00W H 0.079(2) 0.546(2) 0.6143(13) 0.036(5) Uiso 1 1 d . . . . .
H00R H 0.396(2) 0.8477(19) 0.3607(13) 0.031(5) Uiso 1 1 d . . . . .
H01D H 0.417(2) -0.085(2) 1.1041(14) 0.044(6) Uiso 1 1 d . . . . .
H01B H 1.093(2) 1.091(2) 0.3746(13) 0.034(5) Uiso 1 1 d . . . . .
H010 H 0.149(2) 0.808(2) 0.3575(14) 0.047(6) Uiso 1 1 d . . . . .
H00M H 0.414(2) 0.173(2) 1.0481(13) 0.041(5) Uiso 1 1 d . . . . .
H01C H 1.0107(19) 1.211(2) 0.3146(12) 0.025(5) Uiso 1 1 d . . . . .
H01E H 0.332(2) -0.161(2) 1.2081(14) 0.041(5) Uiso 1 1 d . . . . .
H01F H 0.272(2) -0.017(2) 1.1630(15) 0.053(6) Uiso 1 1 d . . . . .


_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 C00Z 1.3285(19) . ?
F002 C014 1.3273(19) . ?
F003 C00Z 1.3293(19) . ?
F004 C00Z 1.3357(19) . ?
O005 C00D 1.3640(17) . ?
O005 C016 1.431(2) . ?
O006 C00G 1.3621(18) . ?
O006 C015 1.430(2) . ?
F007 C014 1.335(2) . ?
F008 C014 1.320(2) . ?
N009 C00F 1.391(2) . ?
N009 C00I 1.4433(18) . ?
N009 C00L 1.3762(19) . ?
N00A C00E 1.4432(18) . ?
N00A C00K 1.3941(19) . ?
N00A C00P 1.370(2) . ?
N00B C00H 1.392(2) . ?
N00B C00P 1.306(2) . ?
N00C C00J 1.392(2) . ?
N00C C00L 1.306(2) . ?
C00D C00N 1.387(2) . ?
C00D C00T 1.399(2) . ?
C00E C00Q 1.387(2) . ?
C00E C00S 1.382(2) . ?
C00F C00J 1.401(2) . ?
C00F C00Y 1.393(2) . ?
C00G C00M 1.391(2) . ?
C00G C00U 1.398(2) . ?
C00H C00K 1.394(2) . ?
C00H C00W 1.405(2) . ?
C00I C00O 1.390(2) . ?
C00I C00V 1.383(2) . ?
C00J C00X 1.392(2) . ?
C00K C00R 1.387(2) . ?
C00L C00Z 1.494(2) . ?
C00M C00V 1.387(2) . ?
C00M H00M 0.99(2) . ?
C00N C00Q 1.381(2) . ?
C00N H00N 0.96(2) . ?
C00O C00U 1.376(2) . ?
C00O H00O 1.002(18) . ?
C00P C014 1.498(2) . ?
C00Q H00Q 0.982(19) . ?
C00R C010 1.387(2) . ?
C00R H00R 0.935(18) . ?
C00S C00T 1.385(2) . ?
C00S H00S 0.95(2) . ?
C00T H00T 0.971(17) . ?
C00U H00U 0.943(18) . ?
C00V H00V 0.912(19) . ?
C00W C012 1.376(2) . ?
C00W H00W 0.964(18) . ?
C00X C011 1.381(3) . ?
C00X H00X 1.038(18) . ?
C00Y C013 1.381(2) . ?
C00Y H00Y 0.940(17) . ?
C010 C012 1.408(2) . ?
C010 H010 1.00(2) . ?
C011 C013 1.409(2) . ?
C011 H011 0.956(19) . ?
C012 H012 1.006(18) . ?
C015 H01D 1.01(2) . ?
C015 H01E 0.96(2) . ?
C015 H01F 0.98(2) . ?
C016 H01A 0.983(18) . ?
C016 H01B 1.01(2) . ?
C016 H01C 0.922(19) . ?

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
C00D O005 C016 117.53(13) . . ?
C00G O006 C015 117.44(13) . . ?
C00F N009 C00I 125.68(13) . . ?
C00L N009 C00F 105.15(12) . . ?
C00L N009 C00I 129.02(13) . . ?
C00K N00A C00E 125.36(13) . . ?
C00P N00A C00E 129.59(13) . . ?
C00P N00A C00K 105.05(12) . . ?
C00P N00B C00H 103.79(12) . . ?
C00L N00C C00J 104.28(13) . . ?
O005 C00D C00N 115.56(13) . . ?
O005 C00D C00T 124.46(14) . . ?
C00N C00D C00T 119.97(13) . . ?
C00Q C00E N00A 119.51(13) . . ?
C00S C00E N00A 120.05(13) . . ?
C00S C00E C00Q 120.43(14) . . ?
N009 C00F C00J 105.72(13) . . ?
N009 C00F C00Y 131.70(14) . . ?
C00Y C00F C00J 122.55(15) . . ?
O006 C00G C00M 124.08(14) . . ?
O006 C00G C00U 115.87(14) . . ?
C00M C00G C00U 120.06(14) . . ?
N00B C00H C00K 110.57(13) . . ?
N00B C00H C00W 129.38(14) . . ?
C00K C00H C00W 120.04(15) . . ?
C00O C00I N009 119.50(13) . . ?
C00V C00I N009 119.54(14) . . ?
C00V C00I C00O 120.95(14) . . ?
N00C C00J C00F 110.18(14) . . ?
N00C C00J C00X 129.27(15) . . ?
C00X C00J C00F 120.51(15) . . ?
N00A C00K C00H 105.56(13) . . ?
C00R C00K N00A 131.16(14) . . ?
C00R C00K C00H 123.26(14) . . ?
N009 C00L C00Z 123.78(14) . . ?
N00C C00L N009 114.67(14) . . ?
N00C C00L C00Z 121.46(14) . . ?
C00G C00M H00M 124.4(11) . . ?
C00V C00M C00G 119.38(14) . . ?
C00V C00M H00M 115.9(11) . . ?
C00D C00N H00N 115.6(12) . . ?
C00Q C00N C00D 120.63(15) . . ?
C00Q C00N H00N 123.8(12) . . ?
C00I C00O H00O 121.1(10) . . ?
C00U C00O C00I 119.17(14) . . ?
C00U C00O H00O 119.8(10) . . ?
N00A C00P C014 123.00(14) . . ?
N00B C00P N00A 115.02(14) . . ?
N00B C00P C014 121.98(14) . . ?
C00E C00Q H00Q 117.2(11) . . ?
C00N C00Q C00E 119.34(14) . . ?
C00N C00Q H00Q 123.4(11) . . ?
C00K C00R H00R 122.0(11) . . ?
C010 C00R C00K 115.88(15) . . ?
C010 C00R H00R 122.0(11) . . ?
C00E C00S C00T 120.61(15) . . ?
C00E C00S H00S 121.0(11) . . ?
C00T C00S H00S 118.4(11) . . ?
C00D C00T H00T 120.6(10) . . ?
C00S C00T C00D 118.99(14) . . ?
C00S C00T H00T 120.0(10) . . ?
C00G C00U H00U 118.7(10) . . ?
C00O C00U C00G 120.40(15) . . ?
C00O C00U H00U 120.9(10) . . ?
C00I C00V C00M 120.01(15) . . ?
C00I C00V H00V 120.2(11) . . ?
C00M C00V H00V 119.7(11) . . ?
C00H C00W H00W 123.3(12) . . ?
C012 C00W C00H 117.47(14) . . ?
C012 C00W H00W 119.3(12) . . ?
C00J C00X H00X 118.2(11) . . ?
C011 C00X C00J 117.19(15) . . ?
C011 C00X H00X 124.6(11) . . ?
C00F C00Y H00Y 122.6(11) . . ?
C013 C00Y C00F 116.44(15) . . ?
C013 C00Y H00Y 120.8(11) . . ?
F001 C00Z F003 107.32(14) . . ?
F001 C00Z F004 106.59(14) . . ?
F001 C00Z C00L 113.43(13) . . ?
F003 C00Z F004 107.15(14) . . ?
F003 C00Z C00L 110.59(13) . . ?
F004 C00Z C00L 111.45(14) . . ?
C00R C010 C012 121.95(16) . . ?
C00R C010 H010 121.0(11) . . ?
C012 C010 H010 117.1(11) . . ?
C00X C011 C013 121.91(16) . . ?
C00X C011 H011 118.3(11) . . ?
C013 C011 H011 119.7(11) . . ?
C00W C012 C010 121.40(15) . . ?
C00W C012 H012 118.6(10) . . ?
C010 C012 H012 119.9(10) . . ?
C00Y C013 C011 121.37(16) . . ?
F002 C014 F007 106.26(13) . . ?
F002 C014 C00P 112.54(14) . . ?
F007 C014 C00P 111.83(15) . . ?
F008 C014 F002 107.62(15) . . ?
F008 C014 F007 107.71(15) . . ?
F008 C014 C00P 110.61(14) . . ?
O006 C015 H01D 108.2(12) . . ?
O006 C015 H01E 105.6(12) . . ?
O006 C015 H01F 112.6(13) . . ?
H01D C015 H01E 111.8(17) . . ?
H01D C015 H01F 112.6(18) . . ?
H01E C015 H01F 105.9(17) . . ?
O005 C016 H01A 107.2(11) . . ?
O005 C016 H01B 107.8(10) . . ?
O005 C016 H01C 111.3(11) . . ?
H01A C016 H01B 110.8(15) . . ?
H01A C016 H01C 108.3(15) . . ?
H01B C016 H01C 111.4(15) . . ?

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
O005 C00D C00N C00Q 178.98(14) . . . . ?
O005 C00D C00T C00S -179.53(15) . . . . ?
O006 C00G C00M C00V -179.17(15) . . . . ?
O006 C00G C00U C00O 178.45(14) . . . . ?
N009 C00F C00J N00C -0.63(17) . . . . ?
N009 C00F C00J C00X 177.36(14) . . . . ?
N009 C00F C00Y C013 -176.23(16) . . . . ?
N009 C00I C00O C00U -179.35(14) . . . . ?
N009 C00I C00V C00M 178.59(14) . . . . ?
N009 C00L C00Z F001 -38.3(2) . . . . ?
N009 C00L C00Z F003 -158.93(14) . . . . ?
N009 C00L C00Z F004 81.99(19) . . . . ?
N00A C00E C00Q C00N -179.85(14) . . . . ?
N00A C00E C00S C00T 179.31(15) . . . . ?
N00A C00K C00R C010 -177.85(16) . . . . ?
N00A C00P C014 F002 -44.0(2) . . . . ?
N00A C00P C014 F007 75.54(19) . . . . ?
N00A C00P C014 F008 -164.42(15) . . . . ?
N00B C00H C00K N00A -0.45(17) . . . . ?
N00B C00H C00K C00R -178.98(14) . . . . ?
N00B C00H C00W C012 178.08(15) . . . . ?
N00B C00P C014 F002 136.40(16) . . . . ?
N00B C00P C014 F007 -104.07(18) . . . . ?
N00B C00P C014 F008 16.0(2) . . . . ?
N00C C00J C00X C011 176.90(16) . . . . ?
N00C C00L C00Z F001 145.29(15) . . . . ?
N00C C00L C00Z F003 24.7(2) . . . . ?
N00C C00L C00Z F004 -94.41(18) . . . . ?
C00D C00N C00Q C00E 0.2(2) . . . . ?
C00E N00A C00K C00H -178.88(13) . . . . ?
C00E N00A C00K C00R -0.5(3) . . . . ?
C00E N00A C00P N00B 179.01(14) . . . . ?
C00E N00A C00P C014 -0.6(3) . . . . ?
C00E C00S C00T C00D 0.9(3) . . . . ?
C00F N009 C00I C00O -68.2(2) . . . . ?
C00F N009 C00I C00V 111.03(18) . . . . ?
C00F N009 C00L N00C 0.13(18) . . . . ?
C00F N009 C00L C00Z -176.49(14) . . . . ?
C00F C00J C00X C011 -0.7(2) . . . . ?
C00F C00Y C013 C011 -0.5(2) . . . . ?
C00G C00M C00V C00I 1.2(2) . . . . ?
C00H N00B C00P N00A -0.07(18) . . . . ?
C00H N00B C00P C014 179.56(15) . . . . ?
C00H C00K C00R C010 0.3(2) . . . . ?
C00H C00W C012 C010 1.2(2) . . . . ?
C00I N009 C00F C00J -175.56(14) . . . . ?
C00I N009 C00F C00Y 2.3(3) . . . . ?
C00I N009 C00L N00C 175.81(14) . . . . ?
C00I N009 C00L C00Z -0.8(2) . . . . ?
C00I C00O C00U C00G 0.3(3) . . . . ?
C00J N00C C00L N009 -0.51(18) . . . . ?
C00J N00C C00L C00Z 176.20(14) . . . . ?
C00J C00F C00Y C013 1.3(2) . . . . ?
C00J C00X C011 C013 1.5(3) . . . . ?
C00K N00A C00E C00Q -66.9(2) . . . . ?
C00K N00A C00E C00S 112.00(18) . . . . ?
C00K N00A C00P N00B -0.21(19) . . . . ?
C00K N00A C00P C014 -179.83(15) . . . . ?
C00K C00H C00W C012 -0.9(2) . . . . ?
C00K C00R C010 C012 0.0(2) . . . . ?
C00L N009 C00F C00J 0.31(16) . . . . ?
C00L N009 C00F C00Y 178.19(17) . . . . ?
C00L N009 C00I C00O 116.92(18) . . . . ?
C00L N009 C00I C00V -63.8(2) . . . . ?
C00L N00C C00J C00F 0.69(17) . . . . ?
C00L N00C C00J C00X -177.07(16) . . . . ?
C00M C00G C00U C00O -1.3(3) . . . . ?
C00N C00D C00T C00S 0.6(2) . . . . ?
C00O C00I C00V C00M -2.2(2) . . . . ?
C00P N00A C00E C00Q 114.04(18) . . . . ?
C00P N00A C00E C00S -67.1(2) . . . . ?
C00P N00A C00K C00H 0.38(16) . . . . ?
C00P N00A C00K C00R 178.75(16) . . . . ?
C00P N00B C00H C00K 0.32(17) . . . . ?
C00P N00B C00H C00W -178.73(17) . . . . ?
C00Q C00E C00S C00T -1.8(3) . . . . ?
C00R C010 C012 C00W -0.8(3) . . . . ?
C00S C00E C00Q C00N 1.3(2) . . . . ?
C00T C00D C00N C00Q -1.1(2) . . . . ?
C00U C00G C00M C00V 0.5(2) . . . . ?
C00V C00I C00O C00U 1.4(2) . . . . ?
C00W C00H C00K N00A 178.71(14) . . . . ?
C00W C00H C00K C00R 0.2(2) . . . . ?
C00X C011 C013 C00Y -0.9(3) . . . . ?
C00Y C00F C00J N00C -178.75(14) . . . . ?
C00Y C00F C00J C00X -0.8(2) . . . . ?
C015 O006 C00G C00M 11.2(2) . . . . ?
C015 O006 C00G C00U -168.48(15) . . . . ?
C016 O005 C00D C00N -175.23(15) . . . . ?
C016 O005 C00D C00T 4.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2123484'
loop_
_audit_author_name
_audit_author_address
'Bo Lin'
;Fuzhou University
China
;
_audit_update_record             
;
2021-11-22 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;
_audit_creation_date             2021-11-22
_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 H15 F3 N2 O2'
_chemical_formula_sum            'C21 H15 F3 N2 O2'
_chemical_formula_weight         384.35
_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           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                   9.4739(4)
_cell_length_b                   18.8989(10)
_cell_length_c                   10.5248(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.063(2)
_cell_angle_gamma                90
_cell_volume                     1801.48(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5739
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.361
_cell_measurement_theta_min      2.293
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7018
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0933 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.9418.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26463
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.077
_diffrn_reflns_theta_max         25.077
_diffrn_reflns_theta_min         2.155
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2344
_reflns_number_total             3206
_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         0.174
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.039
_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)+(0.0440P)²+0.4531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0962
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N005(H005), N006(H006), C00C(H00C), C00E(H00E), C00F(H00F), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S)
;
_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 0.22431(13) 0.61893(6) -0.19610(12) 0.0479(3) Uani 1 1 d . . . . .
O002 O 0.63703(13) 0.84895(6) 0.59226(13) 0.0323(3) Uani 1 1 d . . . . .
O003 O 0.35846(14) 0.44881(6) -0.09566(12) 0.0326(3) Uani 1 1 d . . . . .
F004 F 0.40512(14) 0.56831(7) -0.23701(14) 0.0652(4) Uani 1 1 d . . . . .
N005 N 0.25172(15) 0.53162(7) 0.00480(14) 0.0229(3) Uani 1 1 d . . . . .
H005 H 0.221225 0.574691 -0.000779 0.027 Uiso 1 1 calc R . . . .
N006 N 0.42780(15) 0.56958(7) 0.25499(14) 0.0248(4) Uani 1 1 d . . . . .
H006 H 0.474323 0.570664 0.196069 0.030 Uiso 1 1 calc R . . . .
F007 F 0.18865(19) 0.52742(7) -0.31802(13) 0.0835(5) Uani 1 1 d . . . . .
C008 C 0.46018(17) 0.62328(9) 0.34688(17) 0.0216(4) Uani 1 1 d . . . . .
C009 C 0.53750(18) 0.73575(9) 0.52917(17) 0.0212(4) Uani 1 1 d . . . . .
C00A C 0.32868(17) 0.51313(9) 0.24460(17) 0.0212(4) Uani 1 1 d . . . . .
C00B C 0.24655(18) 0.49096(9) 0.11790(17) 0.0209(4) Uani 1 1 d . . . . .
C00C C 0.38481(18) 0.63415(9) 0.44089(17) 0.0227(4) Uani 1 1 d . . . . .
H00C H 0.307348 0.604349 0.442842 0.027 Uiso 1 1 calc R . . . .
C00D C 0.30100(18) 0.50652(9) -0.09205(18) 0.0244(4) Uani 1 1 d . . . . .
C00E C 0.42459(17) 0.68876(9) 0.53073(17) 0.0227(4) Uani 1 1 d . . . . .
H00E H 0.374841 0.694488 0.594202 0.027 Uiso 1 1 calc R . . . .
C00F C 0.60969(18) 0.72594(9) 0.43201(17) 0.0240(4) Uani 1 1 d . . . . .
H00F H 0.683331 0.757456 0.427151 0.029 Uiso 1 1 calc R . . . .
C00G C 0.57811(18) 0.79561(9) 0.62131(17) 0.0240(4) Uani 1 1 d . . . . .
C00H C 0.54775(18) 0.79323(9) 0.75292(18) 0.0250(4) Uani 1 1 d . . . . .
C00I C 0.57386(18) 0.67072(9) 0.34381(17) 0.0239(4) Uani 1 1 d . . . . .
H00I H 0.624996 0.664548 0.281490 0.029 Uiso 1 1 calc R . . . .
C00J C 0.31450(18) 0.47507(9) 0.35338(18) 0.0250(4) Uani 1 1 d . . . . .
H00J H 0.366834 0.489144 0.438906 0.030 Uiso 1 1 calc R . . . .
C00K C 0.15650(18) 0.43221(9) 0.10054(18) 0.0274(4) Uani 1 1 d . . . . .
H00K H 0.103555 0.417989 0.015280 0.033 Uiso 1 1 calc R . . . .
C00L C 0.22322(19) 0.41647(10) 0.33542(19) 0.0282(4) Uani 1 1 d . . . . .
H00L H 0.214638 0.391629 0.409076 0.034 Uiso 1 1 calc R . . . .
C00M C 0.56813(19) 0.73168(10) 0.82836(18) 0.0284(4) Uani 1 1 d . . . . .
H00M H 0.592720 0.689780 0.793638 0.034 Uiso 1 1 calc R . . . .
C00N C 0.14464(19) 0.39440(10) 0.20931(19) 0.0303(5) Uani 1 1 d . . . . .
H00N H 0.084512 0.354587 0.197791 0.036 Uiso 1 1 calc R . . . .
C00O C 0.2794(2) 0.55600(10) -0.21141(19) 0.0314(5) Uani 1 1 d . . . . .
C00P C 0.51045(19) 0.85547(10) 0.80607(19) 0.0306(5) Uani 1 1 d . . . . .
H00P H 0.497802 0.897115 0.756942 0.037 Uiso 1 1 calc R . . . .
C00Q C 0.5520(2) 0.73237(11) 0.95496(19) 0.0350(5) Uani 1 1 d . . . . .
H00Q H 0.567097 0.691194 1.005552 0.042 Uiso 1 1 calc R . . . .
C00R C 0.4922(2) 0.85559(11) 0.9315(2) 0.0381(5) Uani 1 1 d . . . . .
H00R H 0.465329 0.897082 0.965930 0.046 Uiso 1 1 calc R . . . .
C00S C 0.5136(2) 0.79426(12) 1.0058(2) 0.0394(5) Uani 1 1 d . . . . .
H00S H 0.502111 0.794657 1.090580 0.047 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 C00O 1.327(2) . ?
O002 C00G 1.233(2) . ?
O003 C00D 1.225(2) . ?
F004 C00O 1.317(2) . ?
N005 H005 0.8600 . ?
N005 C00B 1.430(2) . ?
N005 C00D 1.327(2) . ?
N006 H006 0.8600 . ?
N006 C008 1.373(2) . ?
N006 C00A 1.404(2) . ?
F007 C00O 1.313(2) . ?
C008 C00C 1.395(2) . ?
C008 C00I 1.409(2) . ?
C009 C00E 1.394(2) . ?
C009 C00F 1.399(2) . ?
C009 C00G 1.466(2) . ?
C00A C00B 1.396(2) . ?
C00A C00J 1.392(2) . ?
C00B C00K 1.379(2) . ?
C00C H00C 0.9300 . ?
C00C C00E 1.376(2) . ?
C00D C00O 1.531(3) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00F C00I 1.372(2) . ?
C00G C00H 1.496(3) . ?
C00H C00M 1.389(2) . ?
C00H C00P 1.392(2) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00L 1.384(2) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.382(3) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.382(3) . ?
C00M H00M 0.9300 . ?
C00M C00Q 1.385(3) . ?
C00N H00N 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00R 1.381(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.379(3) . ?
C00R H00R 0.9300 . ?
C00R C00S 1.380(3) . ?
C00S H00S 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
C00B N005 H005 118.2 . . ?
C00D N005 H005 118.2 . . ?
C00D N005 C00B 123.59(15) . . ?
C008 N006 H006 115.8 . . ?
C008 N006 C00A 128.50(14) . . ?
C00A N006 H006 115.8 . . ?
N006 C008 C00C 123.60(15) . . ?
N006 C008 C00I 117.94(15) . . ?
C00C C008 C00I 118.45(16) . . ?
C00E C009 C00F 117.75(16) . . ?
C00E C009 C00G 122.49(16) . . ?
C00F C009 C00G 119.73(15) . . ?
C00B C00A N006 118.35(15) . . ?
C00J C00A N006 123.54(15) . . ?
C00J C00A C00B 117.98(15) . . ?
C00A C00B N005 119.22(15) . . ?
C00K C00B N005 119.55(15) . . ?
C00K C00B C00A 121.18(16) . . ?
C008 C00C H00C 119.9 . . ?
C00E C00C C008 120.27(16) . . ?
C00E C00C H00C 119.9 . . ?
O003 C00D N005 127.01(17) . . ?
O003 C00D C00O 118.18(16) . . ?
N005 C00D C00O 114.80(15) . . ?
C009 C00E H00E 119.1 . . ?
C00C C00E C009 121.75(16) . . ?
C00C C00E H00E 119.1 . . ?
C009 C00F H00F 119.4 . . ?
C00I C00F C009 121.22(16) . . ?
C00I C00F H00F 119.4 . . ?
O002 C00G C009 121.11(17) . . ?
O002 C00G C00H 118.56(16) . . ?
C009 C00G C00H 120.32(15) . . ?
C00M C00H C00G 121.48(16) . . ?
C00M C00H C00P 119.13(18) . . ?
C00P C00H C00G 119.16(16) . . ?
C008 C00I H00I 119.7 . . ?
C00F C00I C008 120.51(16) . . ?
C00F C00I H00I 119.7 . . ?
C00A C00J H00J 119.7 . . ?
C00L C00J C00A 120.58(16) . . ?
C00L C00J H00J 119.7 . . ?
C00B C00K H00K 119.9 . . ?
C00B C00K C00N 120.26(17) . . ?
C00N C00K H00K 119.9 . . ?
C00J C00L H00L 119.6 . . ?
C00N C00L C00J 120.78(17) . . ?
C00N C00L H00L 119.6 . . ?
C00H C00M H00M 119.8 . . ?
C00Q C00M C00H 120.39(18) . . ?
C00Q C00M H00M 119.8 . . ?
C00K C00N C00L 119.20(17) . . ?
C00K C00N H00N 120.4 . . ?
C00L C00N H00N 120.4 . . ?
F001 C00O C00D 114.23(15) . . ?
F004 C00O F001 106.15(15) . . ?
F004 C00O C00D 111.38(15) . . ?
F007 C00O F001 106.87(16) . . ?
F007 C00O F004 107.61(17) . . ?
F007 C00O C00D 110.26(15) . . ?
C00H C00P H00P 119.9 . . ?
C00R C00P C00H 120.23(18) . . ?
C00R C00P H00P 119.9 . . ?
C00M C00Q H00Q 120.1 . . ?
C00S C00Q C00M 119.84(19) . . ?
C00S C00Q H00Q 120.1 . . ?
C00P C00R H00R 119.9 . . ?
C00S C00R C00P 120.11(19) . . ?
C00S C00R H00R 119.9 . . ?
C00Q C00S C00R 120.29(19) . . ?
C00Q C00S H00S 119.9 . . ?
C00R C00S H00S 119.9 . . ?

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
O002 C00G C00H C00M -140.62(17) . . . . ?
O002 C00G C00H C00P 33.8(2) . . . . ?
O003 C00D C00O F001 -176.29(16) . . . . ?
O003 C00D C00O F004 -56.1(2) . . . . ?
O003 C00D C00O F007 63.3(2) . . . . ?
N005 C00B C00K C00N -176.78(15) . . . . ?
N005 C00D C00O F001 4.7(2) . . . . ?
N005 C00D C00O F004 124.96(17) . . . . ?
N005 C00D C00O F007 -115.64(18) . . . . ?
N006 C008 C00C C00E 179.36(15) . . . . ?
N006 C008 C00I C00F 179.11(15) . . . . ?
N006 C00A C00B N005 -7.9(2) . . . . ?
N006 C00A C00B C00K 174.58(15) . . . . ?
N006 C00A C00J C00L -174.82(15) . . . . ?
C008 N006 C00A C00B 142.37(17) . . . . ?
C008 N006 C00A C00J -41.9(2) . . . . ?
C008 C00C C00E C009 1.7(3) . . . . ?
C009 C00F C00I C008 1.6(3) . . . . ?
C009 C00G C00H C00M 39.7(2) . . . . ?
C009 C00G C00H C00P -145.83(16) . . . . ?
C00A N006 C008 C00C -6.8(3) . . . . ?
C00A N006 C008 C00I 174.53(15) . . . . ?
C00A C00B C00K C00N 0.7(3) . . . . ?
C00A C00J C00L C00N 0.2(3) . . . . ?
C00B N005 C00D O003 -5.9(3) . . . . ?
C00B N005 C00D C00O 172.93(15) . . . . ?
C00B C00A C00J C00L 1.0(2) . . . . ?
C00B C00K C00N C00L 0.4(3) . . . . ?
C00C C008 C00I C00F 0.4(2) . . . . ?
C00D N005 C00B C00A 118.56(18) . . . . ?
C00D N005 C00B C00K -63.9(2) . . . . ?
C00E C009 C00F C00I -2.0(2) . . . . ?
C00E C009 C00G O002 -154.28(16) . . . . ?
C00E C009 C00G C00H 25.4(2) . . . . ?
C00F C009 C00E C00C 0.3(2) . . . . ?
C00F C009 C00G O002 23.3(2) . . . . ?
C00F C009 C00G C00H -157.08(16) . . . . ?
C00G C009 C00E C00C 177.94(15) . . . . ?
C00G C009 C00F C00I -179.64(15) . . . . ?
C00G C00H C00M C00Q 174.21(16) . . . . ?
C00G C00H C00P C00R -175.41(16) . . . . ?
C00H C00M C00Q C00S 0.9(3) . . . . ?
C00H C00P C00R C00S 1.3(3) . . . . ?
C00I C008 C00C C00E -2.0(2) . . . . ?
C00J C00A C00B N005 176.10(14) . . . . ?
C00J C00A C00B C00K -1.4(2) . . . . ?
C00J C00L C00N C00K -0.9(3) . . . . ?
C00M C00H C00P C00R -0.8(3) . . . . ?
C00M C00Q C00S C00R -0.5(3) . . . . ?
C00P C00H C00M C00Q -0.2(3) . . . . ?
C00P C00R C00S C00Q -0.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
