# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2312909'
loop_
_audit_author_name
_audit_author_address
'Wuding Sun'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-12-08 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2023-12-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C19 H15 F3 O)'
_chemical_formula_sum            'C38 H30 F6 O2'
_chemical_formula_weight         632.62
_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'
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                   9.7113(5)
_cell_length_b                   10.1498(5)
_cell_length_c                   16.7290(8)
_cell_angle_alpha                93.8210(10)
_cell_angle_beta                 93.5110(10)
_cell_angle_gamma                114.6770(10)
_cell_volume                     1487.79(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5679
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1435 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.7612.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.2
_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  0.0554
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32540
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.319
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3913
_reflns_number_total             5076
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5076
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.030
_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)+(0.0603P)²+0.8854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1303
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00H(H00H), C00I(H00I), C00K(H00K), C00M(H00M),
 C00O(H00O), C00P(H00P), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C014(H014)
1.b Idealised Me refined as rotating group:
 C016(H01G,H01H,H01I), C017(H01A,H01B,H01C), C018(H01J,H01K,H01L), C01A(H01D,
 H01E,H01F)
;
_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 0.71960(16) 0.25571(14) 0.85658(8) 0.0433(3) Uani 1 1 d . . . . .
F002 F 0.60459(17) 0.36298(15) 0.91861(8) 0.0479(4) Uani 1 1 d . . . . .
F003 F 0.50656(15) 0.24027(15) 0.80373(8) 0.0488(4) Uani 1 1 d . . . . .
O004 O 0.18022(16) 0.79226(15) 0.39566(8) 0.0307(3) Uani 1 1 d . . . . .
O005 O 0.69532(17) 0.79436(15) 0.39805(8) 0.0328(4) Uani 1 1 d . . . . .
F006 F 0.22198(18) 0.24602(16) 0.84880(11) 0.0625(5) Uani 1 1 d . . . . .
F007 F 0.01056(18) 0.23078(17) 0.79573(10) 0.0704(5) Uani 1 1 d . . . . .
F008 F 0.1069(2) 0.35156(17) 0.90968(9) 0.0652(5) Uani 1 1 d . . . . .
C009 C 0.8956(2) 0.6792(2) 0.76549(11) 0.0209(4) Uani 1 1 d . . . . .
C00A C 0.3956(2) 0.6727(2) 0.75925(11) 0.0210(4) Uani 1 1 d . . . . .
C00B C 0.2570(2) 0.6700(2) 0.62142(11) 0.0203(4) Uani 1 1 d . . . . .
C00C C 0.8004(2) 0.8240(2) 0.61655(11) 0.0233(4) Uani 1 1 d . . . . .
H00C H 0.841725 0.894959 0.661832 0.028 Uiso 1 1 calc R U . . .
C00D C 0.0915(2) 0.6932(2) 0.51441(11) 0.0244(4) Uani 1 1 d . . . . .
H00D H -0.007660 0.678274 0.493499 0.029 Uiso 1 1 calc R U . . .
C00E C 0.2741(2) 0.6120(2) 0.69787(11) 0.0213(4) Uani 1 1 d . . . . .
C00F C 0.7567(2) 0.6777(2) 0.62757(11) 0.0211(4) Uani 1 1 d . . . . .
C00G C 0.7715(2) 0.6223(2) 0.70557(11) 0.0209(4) Uani 1 1 d . . . . .
C00H C 0.3592(2) 0.7827(2) 0.50161(11) 0.0230(4) Uani 1 1 d . . . . .
H00H H 0.444458 0.829847 0.472465 0.028 Uiso 1 1 calc R U . . .
C00I C 1.0314(2) 0.8019(2) 0.76292(11) 0.0244(4) Uani 1 1 d . . . . .
H00I H 1.037318 0.851457 0.716140 0.029 Uiso 1 1 calc R U . . .
C00J C 0.8610(2) 0.5778(2) 0.82868(11) 0.0222(4) Uani 1 1 d . . . . .
C00K C 0.5193(2) 0.8082(2) 0.76326(11) 0.0237(4) Uani 1 1 d . . . . .
H00K H 0.516875 0.865202 0.720863 0.028 Uiso 1 1 calc R U . . .
C00L C 0.3629(2) 0.5706(2) 0.82198(11) 0.0223(4) Uani 1 1 d . . . . .
C00M C 0.1129(2) 0.6502(2) 0.58843(11) 0.0233(4) Uani 1 1 d . . . . .
H00M H 0.027618 0.605849 0.618067 0.028 Uiso 1 1 calc R U . . .
C00N C 0.7174(2) 0.4638(2) 0.80265(11) 0.0237(4) Uani 1 1 d . . . . .
C00O C 0.6642(2) 0.4910(2) 0.72936(11) 0.0237(4) Uani 1 1 d . . . . .
H00O H 0.569483 0.429988 0.699733 0.028 Uiso 1 1 calc R U . . .
C00P C 0.3786(2) 0.7376(2) 0.57635(11) 0.0224(4) Uani 1 1 d . . . . .
H00P H 0.478002 0.753309 0.597331 0.027 Uiso 1 1 calc R U . . .
C00Q C 0.2146(2) 0.7586(2) 0.46984(11) 0.0221(4) Uani 1 1 d . . . . .
C00R C 0.6963(2) 0.5777(2) 0.55921(11) 0.0235(4) Uani 1 1 d . . . . .
H00R H 0.665931 0.477130 0.564657 0.028 Uiso 1 1 calc R U . . .
C00S C 0.7226(2) 0.7659(2) 0.47475(11) 0.0236(4) Uani 1 1 d . . . . .
C00T C 0.9500(2) 0.5925(2) 0.89948(12) 0.0286(5) Uani 1 1 d . . . . .
H00T H 0.906948 0.517760 0.933824 0.034 Uiso 1 1 calc R U . . .
C00U C 0.1690(2) 0.4795(2) 0.72074(12) 0.0250(4) Uani 1 1 d . . . . .
H00U H 0.076213 0.416457 0.690050 0.030 Uiso 1 1 calc R U . . .
C00V C 0.4528(2) 0.5851(2) 0.89222(12) 0.0277(5) Uani 1 1 d . . . . .
H00V H 0.411216 0.509465 0.926158 0.033 Uiso 1 1 calc R U . . .
C00W C 0.6791(2) 0.6200(2) 0.48434(11) 0.0251(5) Uani 1 1 d . . . . .
H00W H 0.637390 0.549011 0.439083 0.030 Uiso 1 1 calc R U . . .
C00X C 0.6846(2) 0.8218(2) 0.88870(11) 0.0251(4) Uani 1 1 d . . . . .
C00Y C 0.7854(2) 0.8691(2) 0.54123(12) 0.0247(4) Uani 1 1 d . . . . .
H00Y H 0.817737 0.969766 0.535168 0.030 Uiso 1 1 calc R U . . .
C00Z C 1.1590(2) 0.8628(2) 0.81800(12) 0.0283(5) Uani 1 1 d . . . . .
H00Z H 1.239403 0.947130 0.802770 0.034 Uiso 1 1 calc R U . . .
C010 C 0.2205(2) 0.4538(2) 0.79502(12) 0.0258(5) Uani 1 1 d . . . . .
C011 C 0.6453(2) 0.8728(2) 0.81932(12) 0.0264(5) Uani 1 1 d . . . . .
H011 H 0.716412 0.966782 0.808994 0.032 Uiso 1 1 calc R U . . .
C012 C 0.5954(2) 0.6942(2) 0.92059(12) 0.0300(5) Uani 1 1 d . . . . .
H012 H 0.638459 0.678792 0.969629 0.036 Uiso 1 1 calc R U . . .
C013 C 1.1887(2) 0.8203(2) 0.89237(12) 0.0266(5) Uani 1 1 d . . . . .
C014 C 1.0928(2) 0.7001(2) 0.92774(12) 0.0308(5) Uani 1 1 d . . . . .
H014 H 1.130784 0.689729 0.979502 0.037 Uiso 1 1 calc R U . . .
C015 C 0.6376(2) 0.3337(2) 0.84428(12) 0.0296(5) Uani 1 1 d . . . . .
C016 C 0.8383(2) 0.9159(2) 0.93331(13) 0.0334(5) Uani 1 1 d . . . . .
H01G H 0.917481 0.899803 0.906287 0.050 Uiso 1 1 calc R U . . .
H01H H 0.840042 0.890395 0.988721 0.050 Uiso 1 1 calc R U . . .
H01I H 0.857212 1.018702 0.933911 0.050 Uiso 1 1 calc R U . . .
C017 C 1.3416(2) 0.9135(3) 0.93782(13) 0.0347(5) Uani 1 1 d . . . . .
H01A H 1.420492 0.893121 0.913163 0.052 Uiso 1 1 calc R U . . .
H01B H 1.340003 0.891465 0.993990 0.052 Uiso 1 1 calc R U . . .
H01C H 1.363661 1.016657 0.935867 0.052 Uiso 1 1 calc R U . . .
C018 C 0.3032(3) 0.8546(3) 0.34789(13) 0.0371(5) Uani 1 1 d . . . . .
H01J H 0.264254 0.867999 0.295057 0.056 Uiso 1 1 calc R U . . .
H01K H 0.353963 0.789631 0.341023 0.056 Uiso 1 1 calc R U . . .
H01L H 0.376070 0.949266 0.374650 0.056 Uiso 1 1 calc R U . . .
C019 C 0.1410(3) 0.3224(2) 0.83589(13) 0.0340(5) Uani 1 1 d . . . . .
C01A C 0.7567(3) 0.9408(3) 0.38124(14) 0.0448(6) Uani 1 1 d . . . . .
H01D H 0.737203 0.945202 0.323523 0.067 Uiso 1 1 calc R U . . .
H01E H 0.866725 0.985947 0.396693 0.067 Uiso 1 1 calc R U . . .
H01F H 0.708829 0.993292 0.411798 0.067 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
F001 C015 1.353(2) . ?
F002 C015 1.348(2) . ?
F003 C015 1.334(3) . ?
O004 C00Q 1.367(2) . ?
O004 C018 1.420(3) . ?
O005 C00S 1.368(2) . ?
O005 C01A 1.407(3) . ?
F006 C019 1.333(3) . ?
F007 C019 1.323(3) . ?
F008 C019 1.343(3) . ?
C009 C00G 1.408(3) . ?
C009 C00I 1.391(3) . ?
C009 C00J 1.479(3) . ?
C00A C00E 1.409(3) . ?
C00A C00K 1.392(3) . ?
C00A C00L 1.479(3) . ?
C00B C00E 1.472(3) . ?
C00B C00M 1.400(3) . ?
C00B C00P 1.391(3) . ?
C00C H00C 0.9500 . ?
C00C C00F 1.392(3) . ?
C00C C00Y 1.389(3) . ?
C00D H00D 0.9500 . ?
C00D C00M 1.372(3) . ?
C00D C00Q 1.392(3) . ?
C00E C00U 1.403(3) . ?
C00F C00G 1.477(3) . ?
C00F C00R 1.396(3) . ?
C00G C00O 1.408(3) . ?
C00H H00H 0.9500 . ?
C00H C00P 1.389(3) . ?
C00H C00Q 1.385(3) . ?
C00I H00I 0.9500 . ?
C00I C00Z 1.383(3) . ?
C00J C00N 1.409(3) . ?
C00J C00T 1.384(3) . ?
C00K H00K 0.9500 . ?
C00K C011 1.384(3) . ?
C00L C00V 1.382(3) . ?
C00L C010 1.415(3) . ?
C00M H00M 0.9500 . ?
C00N C00O 1.390(3) . ?
C00N C015 1.470(3) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00W 1.373(3) . ?
C00S C00W 1.384(3) . ?
C00S C00Y 1.391(3) . ?
C00T H00T 0.9500 . ?
C00T C014 1.388(3) . ?
C00U H00U 0.9500 . ?
C00U C010 1.392(3) . ?
C00V H00V 0.9500 . ?
C00V C012 1.392(3) . ?
C00W H00W 0.9500 . ?
C00X C011 1.397(3) . ?
C00X C012 1.387(3) . ?
C00X C016 1.509(3) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C013 1.396(3) . ?
C010 C019 1.473(3) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 C014 1.387(3) . ?
C013 C017 1.507(3) . ?
C014 H014 0.9500 . ?
C016 H01G 0.9800 . ?
C016 H01H 0.9800 . ?
C016 H01I 0.9800 . ?
C017 H01A 0.9800 . ?
C017 H01B 0.9800 . ?
C017 H01C 0.9800 . ?
C018 H01J 0.9800 . ?
C018 H01K 0.9800 . ?
C018 H01L 0.9800 . ?
C01A H01D 0.9800 . ?
C01A H01E 0.9800 . ?
C01A H01F 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
C00Q O004 C018 116.69(16) . . ?
C00S O005 C01A 117.85(16) . . ?
C00G C009 C00J 107.62(17) . . ?
C00I C009 C00G 126.32(18) . . ?
C00I C009 C00J 125.87(17) . . ?
C00E C00A C00L 107.53(17) . . ?
C00K C00A C00E 126.64(18) . . ?
C00K C00A C00L 125.71(17) . . ?
C00M C00B C00E 120.29(17) . . ?
C00P C00B C00E 122.57(17) . . ?
C00P C00B C00M 117.02(17) . . ?
C00F C00C H00C 119.1 . . ?
C00Y C00C H00C 119.1 . . ?
C00Y C00C C00F 121.88(18) . . ?
C00M C00D H00D 119.9 . . ?
C00M C00D C00Q 120.25(18) . . ?
C00Q C00D H00D 119.9 . . ?
C00A C00E C00B 128.03(18) . . ?
C00U C00E C00A 107.76(17) . . ?
C00U C00E C00B 124.19(17) . . ?
C00C C00F C00G 124.76(17) . . ?
C00C C00F C00R 116.84(17) . . ?
C00R C00F C00G 118.40(17) . . ?
C009 C00G C00F 128.22(18) . . ?
C009 C00G C00O 107.48(17) . . ?
C00O C00G C00F 124.06(17) . . ?
C00P C00H H00H 120.2 . . ?
C00Q C00H H00H 120.2 . . ?
C00Q C00H C00P 119.57(18) . . ?
C009 C00I H00I 115.0 . . ?
C00Z C00I C009 129.91(19) . . ?
C00Z C00I H00I 115.0 . . ?
C00N C00J C009 105.88(16) . . ?
C00T C00J C009 127.26(19) . . ?
C00T C00J C00N 126.85(19) . . ?
C00A C00K H00K 114.9 . . ?
C011 C00K C00A 130.12(19) . . ?
C011 C00K H00K 114.9 . . ?
C00V C00L C00A 127.28(19) . . ?
C00V C00L C010 126.89(19) . . ?
C010 C00L C00A 105.83(17) . . ?
C00B C00M H00M 119.1 . . ?
C00D C00M C00B 121.71(18) . . ?
C00D C00M H00M 119.1 . . ?
C00J C00N C015 125.95(18) . . ?
C00O C00N C00J 109.11(18) . . ?
C00O C00N C015 124.91(19) . . ?
C00G C00O H00O 125.1 . . ?
C00N C00O C00G 109.90(18) . . ?
C00N C00O H00O 125.1 . . ?
C00B C00P H00P 119.0 . . ?
C00H C00P C00B 122.00(18) . . ?
C00H C00P H00P 119.0 . . ?
O004 C00Q C00D 115.61(17) . . ?
O004 C00Q C00H 124.95(18) . . ?
C00H C00Q C00D 119.43(17) . . ?
C00F C00R H00R 118.9 . . ?
C00W C00R C00F 122.18(18) . . ?
C00W C00R H00R 118.9 . . ?
O005 C00S C00W 114.81(17) . . ?
O005 C00S C00Y 125.69(18) . . ?
C00W C00S C00Y 119.48(18) . . ?
C00J C00T H00T 115.2 . . ?
C00J C00T C014 129.6(2) . . ?
C014 C00T H00T 115.2 . . ?
C00E C00U H00U 125.0 . . ?
C010 C00U C00E 110.01(18) . . ?
C010 C00U H00U 125.0 . . ?
C00L C00V H00V 115.2 . . ?
C00L C00V C012 129.6(2) . . ?
C012 C00V H00V 115.2 . . ?
C00R C00W C00S 120.06(18) . . ?
C00R C00W H00W 120.0 . . ?
C00S C00W H00W 120.0 . . ?
C011 C00X C016 116.48(19) . . ?
C012 C00X C011 126.27(19) . . ?
C012 C00X C016 117.25(18) . . ?
C00C C00Y C00S 119.55(18) . . ?
C00C C00Y H00Y 120.2 . . ?
C00S C00Y H00Y 120.2 . . ?
C00I C00Z H00Z 114.8 . . ?
C00I C00Z C013 130.4(2) . . ?
C013 C00Z H00Z 114.8 . . ?
C00L C010 C019 126.45(19) . . ?
C00U C010 C00L 108.86(18) . . ?
C00U C010 C019 124.63(19) . . ?
C00K C011 C00X 130.2(2) . . ?
C00K C011 H011 114.9 . . ?
C00X C011 H011 114.9 . . ?
C00V C012 H012 114.8 . . ?
C00X C012 C00V 130.33(19) . . ?
C00X C012 H012 114.8 . . ?
C00Z C013 C017 116.45(19) . . ?
C014 C013 C00Z 126.52(19) . . ?
C014 C013 C017 117.02(18) . . ?
C00T C014 H014 114.9 . . ?
C013 C014 C00T 130.20(19) . . ?
C013 C014 H014 114.9 . . ?
F001 C015 C00N 113.22(17) . . ?
F002 C015 F001 103.78(16) . . ?
F002 C015 C00N 114.14(17) . . ?
F003 C015 F001 105.44(17) . . ?
F003 C015 F002 106.49(17) . . ?
F003 C015 C00N 112.92(17) . . ?
C00X C016 H01G 109.5 . . ?
C00X C016 H01H 109.5 . . ?
C00X C016 H01I 109.5 . . ?
H01G C016 H01H 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
C013 C017 H01A 109.5 . . ?
C013 C017 H01B 109.5 . . ?
C013 C017 H01C 109.5 . . ?
H01A C017 H01B 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
O004 C018 H01J 109.5 . . ?
O004 C018 H01K 109.5 . . ?
O004 C018 H01L 109.5 . . ?
H01J C018 H01K 109.5 . . ?
H01J C018 H01L 109.5 . . ?
H01K C018 H01L 109.5 . . ?
F006 C019 F008 103.68(18) . . ?
F006 C019 C010 113.88(18) . . ?
F007 C019 F006 106.4(2) . . ?
F007 C019 F008 105.82(19) . . ?
F007 C019 C010 112.89(18) . . ?
F008 C019 C010 113.36(19) . . ?
O005 C01A H01D 109.5 . . ?
O005 C01A H01E 109.5 . . ?
O005 C01A H01F 109.5 . . ?
H01D C01A H01E 109.5 . . ?
H01D C01A H01F 109.5 . . ?
H01E C01A H01F 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
O005 C00S C00W C00R -177.83(17) . . . . ?
O005 C00S C00Y C00C 177.09(18) . . . . ?
C009 C00G C00O C00N 0.0(2) . . . . ?
C009 C00I C00Z C013 -0.7(4) . . . . ?
C009 C00J C00N C00O -0.6(2) . . . . ?
C009 C00J C00N C015 177.52(18) . . . . ?
C009 C00J C00T C014 -2.3(3) . . . . ?
C00A C00E C00U C010 -0.2(2) . . . . ?
C00A C00K C011 C00X -0.7(4) . . . . ?
C00A C00L C00V C012 -1.9(3) . . . . ?
C00A C00L C010 C00U 0.8(2) . . . . ?
C00A C00L C010 C019 178.21(19) . . . . ?
C00B C00E C00U C010 178.15(17) . . . . ?
C00C C00F C00G C009 -43.3(3) . . . . ?
C00C C00F C00G C00O 142.92(19) . . . . ?
C00C C00F C00R C00W -0.4(3) . . . . ?
C00E C00A C00K C011 -177.11(19) . . . . ?
C00E C00A C00L C00V 178.62(18) . . . . ?
C00E C00A C00L C010 -0.9(2) . . . . ?
C00E C00B C00M C00D -175.00(17) . . . . ?
C00E C00B C00P C00H 175.39(17) . . . . ?
C00E C00U C010 C00L -0.4(2) . . . . ?
C00E C00U C010 C019 -177.86(19) . . . . ?
C00F C00C C00Y C00S 1.1(3) . . . . ?
C00F C00G C00O C00N 174.91(16) . . . . ?
C00F C00R C00W C00S 0.1(3) . . . . ?
C00G C009 C00I C00Z -178.5(2) . . . . ?
C00G C009 C00J C00N 0.6(2) . . . . ?
C00G C009 C00J C00T -178.59(18) . . . . ?
C00G C00F C00R C00W -179.74(17) . . . . ?
C00I C009 C00G C00F 0.3(3) . . . . ?
C00I C009 C00G C00O 174.88(18) . . . . ?
C00I C009 C00J C00N -174.70(17) . . . . ?
C00I C009 C00J C00T 6.1(3) . . . . ?
C00I C00Z C013 C014 1.6(4) . . . . ?
C00I C00Z C013 C017 -179.5(2) . . . . ?
C00J C009 C00G C00F -174.98(17) . . . . ?
C00J C009 C00G C00O -0.4(2) . . . . ?
C00J C009 C00I C00Z -4.1(3) . . . . ?
C00J C00N C00O C00G 0.3(2) . . . . ?
C00J C00N C015 F001 -57.2(3) . . . . ?
C00J C00N C015 F002 61.3(3) . . . . ?
C00J C00N C015 F003 -176.89(18) . . . . ?
C00J C00T C014 C013 -2.3(4) . . . . ?
C00K C00A C00E C00B 6.2(3) . . . . ?
C00K C00A C00E C00U -175.49(18) . . . . ?
C00K C00A C00L C00V -5.1(3) . . . . ?
C00K C00A C00L C010 175.33(18) . . . . ?
C00L C00A C00E C00B -177.59(17) . . . . ?
C00L C00A C00E C00U 0.7(2) . . . . ?
C00L C00A C00K C011 7.4(3) . . . . ?
C00L C00V C012 C00X 3.2(4) . . . . ?
C00L C010 C019 F006 -57.6(3) . . . . ?
C00L C010 C019 F007 -179.1(2) . . . . ?
C00L C010 C019 F008 60.6(3) . . . . ?
C00M C00B C00E C00A -145.44(19) . . . . ?
C00M C00B C00E C00U 36.5(3) . . . . ?
C00M C00B C00P C00H -0.5(3) . . . . ?
C00M C00D C00Q O004 177.63(17) . . . . ?
C00M C00D C00Q C00H -1.4(3) . . . . ?
C00N C00J C00T C014 178.7(2) . . . . ?
C00O C00N C015 F001 120.6(2) . . . . ?
C00O C00N C015 F002 -120.9(2) . . . . ?
C00O C00N C015 F003 0.9(3) . . . . ?
C00P C00B C00E C00A 38.8(3) . . . . ?
C00P C00B C00E C00U -139.3(2) . . . . ?
C00P C00B C00M C00D 1.0(3) . . . . ?
C00P C00H C00Q O004 -177.06(17) . . . . ?
C00P C00H C00Q C00D 1.9(3) . . . . ?
C00Q C00D C00M C00B -0.1(3) . . . . ?
C00Q C00H C00P C00B -0.9(3) . . . . ?
C00R C00F C00G C009 136.0(2) . . . . ?
C00R C00F C00G C00O -37.8(3) . . . . ?
C00T C00J C00N C00O 178.61(18) . . . . ?
C00T C00J C00N C015 -3.3(3) . . . . ?
C00U C010 C019 F006 119.4(2) . . . . ?
C00U C010 C019 F007 -2.0(3) . . . . ?
C00U C010 C019 F008 -122.3(2) . . . . ?
C00V C00L C010 C00U -178.76(19) . . . . ?
C00V C00L C010 C019 -1.3(3) . . . . ?
C00W C00S C00Y C00C -1.4(3) . . . . ?
C00Y C00C C00F C00G 179.08(18) . . . . ?
C00Y C00C C00F C00R -0.2(3) . . . . ?
C00Y C00S C00W C00R 0.8(3) . . . . ?
C00Z C013 C014 C00T 1.8(4) . . . . ?
C010 C00L C00V C012 177.5(2) . . . . ?
C011 C00X C012 C00V 2.7(4) . . . . ?
C012 C00X C011 C00K -5.5(3) . . . . ?
C015 C00N C00O C00G -177.76(18) . . . . ?
C016 C00X C011 C00K 175.1(2) . . . . ?
C016 C00X C012 C00V -177.9(2) . . . . ?
C017 C013 C014 C00T -177.1(2) . . . . ?
C018 O004 C00Q C00D -177.96(17) . . . . ?
C018 O004 C00Q C00H 1.0(3) . . . . ?
C01A O005 C00S C00W -170.76(19) . . . . ?
C01A O005 C00S C00Y 10.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2312912'
loop_
_audit_author_name
_audit_author_address
'Wuding Sun'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-12-08 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2023-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H15 F3 O'
_chemical_formula_sum            'C19 H15 F3 O'
_chemical_formula_weight         316.31
_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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   13.7928(15)
_cell_length_b                   7.1656(8)
_cell_length_c                   31.318(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3095.2(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8670
_cell_measurement_temperature    299.00
_cell_measurement_theta_max      24.39
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6093
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1383 before and 0.0554 after correction.
The Ratio of minimum to maximum transmission is 0.8175.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.15
_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  0.0711
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            43344
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.968
_diffrn_ambient_temperature      299.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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                   ?
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1846
_reflns_number_total             2928
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.144
_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)+(0.0490P)²+1.0777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1401
_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:
 C007(H007), C00B(H00B), C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G),
 C00J(H00J), C00K(H00K), C00L(H00L)
2.b Idealised Me refined as rotating group:
 C00M(H00A,H00E,H00H), C00N(H00I,H00M,H00N)
;
_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 0.52802(14) 0.3946(3) 0.46220(5) 0.0960(6) Uani 1 1 d . . . . .
F002 F 0.53323(15) 0.1004(3) 0.45474(6) 0.1014(7) Uani 1 1 d . . . . .
F003 F 0.61098(12) 0.2754(3) 0.41285(6) 0.1131(8) Uani 1 1 d . . . . .
O004 O 0.37878(14) 0.3710(3) 0.15623(6) 0.0821(7) Uani 1 1 d . . . . .
C005 C 0.30129(16) 0.2776(3) 0.36473(7) 0.0412(6) Uani 1 1 d . . . . .
C006 C 0.37885(16) 0.2912(3) 0.33543(7) 0.0419(6) Uani 1 1 d . . . . .
C007 C 0.46392(17) 0.2877(3) 0.35910(8) 0.0466(6) Uani 1 1 d . . . . .
H007 H 0.525753 0.296445 0.347420 0.056 Uiso 1 1 calc R U . . .
C008 C 0.37441(16) 0.3084(3) 0.28853(7) 0.0413(6) Uani 1 1 d . . . . .
C009 C 0.34281(17) 0.2618(3) 0.40857(7) 0.0446(6) Uani 1 1 d . . . . .
C00A C 0.44491(17) 0.2695(3) 0.40241(7) 0.0455(6) Uani 1 1 d . . . . .
C00B C 0.43412(17) 0.4351(4) 0.26758(8) 0.0520(7) Uani 1 1 d . . . . .
H00B H 0.474856 0.511402 0.283554 0.062 Uiso 1 1 calc R U . . .
C00C C 0.20468(18) 0.2919(3) 0.35225(8) 0.0515(6) Uani 1 1 d . . . . .
H00C H 0.195088 0.310452 0.323164 0.062 Uiso 1 1 calc R U . . .
C00D C 0.31599(17) 0.1972(3) 0.26296(8) 0.0494(6) Uani 1 1 d . . . . .
H00D H 0.276267 0.108682 0.275843 0.059 Uiso 1 1 calc R U . . .
C00E C 0.37423(18) 0.3402(4) 0.19943(8) 0.0536(7) Uani 1 1 d . . . . .
C00F C 0.31483(18) 0.2134(4) 0.21912(8) 0.0537(7) Uani 1 1 d . . . . .
H00F H 0.273845 0.138427 0.202932 0.064 Uiso 1 1 calc R U . . .
C00G C 0.43438(19) 0.4501(4) 0.22406(8) 0.0598(7) Uani 1 1 d . . . . .
H00G H 0.475554 0.535349 0.210923 0.072 Uiso 1 1 calc R U . . .
C00H C 0.2892(2) 0.2423(3) 0.44631(8) 0.0567(7) Uani 1 1 d . . . . .
C00I C 0.5264(2) 0.2598(4) 0.43282(9) 0.0633(8) Uani 1 1 d . . . . .
C00J C 0.12133(19) 0.2831(4) 0.37617(10) 0.0619(7) Uani 1 1 d . . . . .
H00J H 0.063042 0.297533 0.361609 0.074 Uiso 1 1 calc R U . . .
C00K C 0.1157(2) 0.2552(4) 0.41910(11) 0.0657(8) Uani 1 1 d . . . . .
H00K H 0.052891 0.246858 0.429746 0.079 Uiso 1 1 calc R U . . .
C00L C 0.1872(2) 0.2375(4) 0.44923(10) 0.0655(8) Uani 1 1 d . . . . .
H00L H 0.164051 0.218734 0.476798 0.079 Uiso 1 1 calc R U . . .
C00M C 0.3391(3) 0.2258(5) 0.48879(9) 0.0879(10) Uani 1 1 d . . . . .
H00A H 0.380358 0.117907 0.488735 0.132 Uiso 1 1 calc R U . . .
H00E H 0.291370 0.213381 0.510929 0.132 Uiso 1 1 calc R U . . .
H00H H 0.377339 0.335465 0.493843 0.132 Uiso 1 1 calc R U . . .
C00N C 0.3271(3) 0.2504(6) 0.12926(10) 0.1097(14) Uani 1 1 d . . . . .
H00I H 0.339166 0.283572 0.100043 0.165 Uiso 1 1 calc R U . . .
H00M H 0.259029 0.260801 0.135157 0.165 Uiso 1 1 calc R U . . .
H00N H 0.347809 0.124267 0.134141 0.165 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
F001 C00I 1.334(3) . ?
F002 C00I 1.336(3) . ?
F003 C00I 1.329(3) . ?
O004 C00E 1.372(3) . ?
O004 C00N 1.403(4) . ?
C005 C006 1.413(3) . ?
C005 C009 1.492(3) . ?
C005 C00C 1.392(3) . ?
C006 C007 1.388(3) . ?
C006 C008 1.475(3) . ?
C007 H007 0.9300 . ?
C007 C00A 1.388(3) . ?
C008 C00B 1.390(3) . ?
C008 C00D 1.388(3) . ?
C009 C00A 1.422(3) . ?
C009 C00H 1.401(3) . ?
C00A C00I 1.474(3) . ?
C00B H00B 0.9300 . ?
C00B C00G 1.367(3) . ?
C00C H00C 0.9300 . ?
C00C C00J 1.374(3) . ?
C00D H00D 0.9300 . ?
C00D C00F 1.378(3) . ?
C00E C00F 1.370(3) . ?
C00E C00G 1.380(3) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00H C00L 1.411(4) . ?
C00H C00M 1.502(4) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.361(4) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.371(4) . ?
C00L H00L 0.9300 . ?
C00M H00A 0.9600 . ?
C00M H00E 0.9600 . ?
C00M H00H 0.9600 . ?
C00N H00I 0.9600 . ?
C00N H00M 0.9600 . ?
C00N H00N 0.9600 . ?

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 O004 C00N 118.1(2) . . ?
C006 C005 C009 108.20(19) . . ?
C00C C005 C006 122.5(2) . . ?
C00C C005 C009 129.1(2) . . ?
C005 C006 C008 128.4(2) . . ?
C007 C006 C005 107.0(2) . . ?
C007 C006 C008 124.6(2) . . ?
C006 C007 H007 124.3 . . ?
C00A C007 C006 111.3(2) . . ?
C00A C007 H007 124.3 . . ?
C00B C008 C006 120.0(2) . . ?
C00D C008 C006 123.4(2) . . ?
C00D C008 C00B 116.5(2) . . ?
C00A C009 C005 104.60(19) . . ?
C00H C009 C005 125.5(2) . . ?
C00H C009 C00A 129.8(2) . . ?
C007 C00A C009 108.87(19) . . ?
C007 C00A C00I 119.5(2) . . ?
C009 C00A C00I 131.7(2) . . ?
C008 C00B H00B 119.2 . . ?
C00G C00B C008 121.6(2) . . ?
C00G C00B H00B 119.2 . . ?
C005 C00C H00C 114.9 . . ?
C00J C00C C005 130.1(3) . . ?
C00J C00C H00C 114.9 . . ?
C008 C00D H00D 118.9 . . ?
C00F C00D C008 122.2(2) . . ?
C00F C00D H00D 118.9 . . ?
O004 C00E C00G 115.6(2) . . ?
C00F C00E O004 125.3(2) . . ?
C00F C00E C00G 119.1(2) . . ?
C00D C00F H00F 120.1 . . ?
C00E C00F C00D 119.8(2) . . ?
C00E C00F H00F 120.1 . . ?
C00B C00G C00E 120.7(2) . . ?
C00B C00G H00G 119.6 . . ?
C00E C00G H00G 119.6 . . ?
C009 C00H C00L 125.7(3) . . ?
C009 C00H C00M 120.9(3) . . ?
C00L C00H C00M 113.4(3) . . ?
F001 C00I F002 105.3(2) . . ?
F001 C00I C00A 115.1(2) . . ?
F002 C00I C00A 115.2(2) . . ?
F003 C00I F001 104.4(2) . . ?
F003 C00I F002 104.6(2) . . ?
F003 C00I C00A 111.2(2) . . ?
C00C C00J H00J 116.8 . . ?
C00K C00J C00C 126.4(3) . . ?
C00K C00J H00J 116.8 . . ?
C00J C00K H00K 114.6 . . ?
C00J C00K C00L 130.7(3) . . ?
C00L C00K H00K 114.6 . . ?
C00H C00L H00L 113.9 . . ?
C00K C00L C00H 132.1(3) . . ?
C00K C00L H00L 113.9 . . ?
C00H C00M H00A 109.5 . . ?
C00H C00M H00E 109.5 . . ?
C00H C00M H00H 109.5 . . ?
H00A C00M H00E 109.5 . . ?
H00A C00M H00H 109.5 . . ?
H00E C00M H00H 109.5 . . ?
O004 C00N H00I 109.5 . . ?
O004 C00N H00M 109.5 . . ?
O004 C00N H00N 109.5 . . ?
H00I C00N H00M 109.5 . . ?
H00I C00N H00N 109.5 . . ?
H00M C00N H00N 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
O004 C00E C00F C00D -179.1(2) . . . . ?
O004 C00E C00G C00B 178.3(2) . . . . ?
C005 C006 C007 C00A 0.9(3) . . . . ?
C005 C006 C008 C00B 136.2(2) . . . . ?
C005 C006 C008 C00D -46.9(4) . . . . ?
C005 C009 C00A C007 -0.1(3) . . . . ?
C005 C009 C00A C00I -179.5(3) . . . . ?
C005 C009 C00H C00L -1.1(4) . . . . ?
C005 C009 C00H C00M 179.4(2) . . . . ?
C005 C00C C00J C00K -0.7(5) . . . . ?
C006 C005 C009 C00A 0.7(2) . . . . ?
C006 C005 C009 C00H -178.8(2) . . . . ?
C006 C005 C00C C00J -179.6(2) . . . . ?
C006 C007 C00A C009 -0.5(3) . . . . ?
C006 C007 C00A C00I 179.0(2) . . . . ?
C006 C008 C00B C00G 177.7(2) . . . . ?
C006 C008 C00D C00F -178.5(2) . . . . ?
C007 C006 C008 C00B -43.1(3) . . . . ?
C007 C006 C008 C00D 133.8(3) . . . . ?
C007 C00A C00I F001 120.0(3) . . . . ?
C007 C00A C00I F002 -117.2(3) . . . . ?
C007 C00A C00I F003 1.6(4) . . . . ?
C008 C006 C007 C00A -179.7(2) . . . . ?
C008 C00B C00G C00E 0.6(4) . . . . ?
C008 C00D C00F C00E 1.3(4) . . . . ?
C009 C005 C006 C007 -1.0(2) . . . . ?
C009 C005 C006 C008 179.7(2) . . . . ?
C009 C005 C00C C00J -4.9(4) . . . . ?
C009 C00A C00I F001 -60.7(4) . . . . ?
C009 C00A C00I F002 62.1(4) . . . . ?
C009 C00A C00I F003 -179.2(3) . . . . ?
C009 C00H C00L C00K -2.4(5) . . . . ?
C00A C009 C00H C00L 179.5(3) . . . . ?
C00A C009 C00H C00M 0.0(4) . . . . ?
C00B C008 C00D C00F -1.6(4) . . . . ?
C00C C005 C006 C007 174.7(2) . . . . ?
C00C C005 C006 C008 -4.7(4) . . . . ?
C00C C005 C009 C00A -174.6(2) . . . . ?
C00C C005 C009 C00H 5.9(4) . . . . ?
C00C C00J C00K C00L 3.1(5) . . . . ?
C00D C008 C00B C00G 0.6(4) . . . . ?
C00F C00E C00G C00B -0.9(4) . . . . ?
C00G C00E C00F C00D -0.1(4) . . . . ?
C00H C009 C00A C007 179.3(2) . . . . ?
C00H C009 C00A C00I 0.0(5) . . . . ?
C00J C00K C00L C00H 0.2(5) . . . . ?
C00M C00H C00L C00K 177.1(3) . . . . ?
C00N O004 C00E C00F -7.5(4) . . . . ?
C00N O004 C00E C00G 173.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
