# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_exp_2928_auto
_database_code_depnum_ccdc_archive 'CCDC 2248675'
loop_
_audit_author_name
_audit_author_address
'Ding Du'
;China Pharmaceutical University
China
;
_audit_update_record             
;
2023-03-14 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_date             2022-12-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        liangzheng
_chemical_formula_moiety         'C18 H11 F3 O3'
_chemical_formula_sum            'C18 H11 F3 O3'
_chemical_formula_weight         332.27
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H F O'
_chemical_oxdiff_usercomment     2212078131
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.89960(10)
_cell_length_b                   12.1983(2)
_cell_length_c                   17.4971(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1472.62(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12217
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.5680
_cell_measurement_theta_min      2.5770
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13664
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.740
_diffrn_reflns_theta_min         4.419
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -52.00   0.50    0.05    --  -47.98-158.00-153.00  134
  2  ω   -171.00-100.00   0.50    0.05    --  -99.00 -77.00  90.00  142
  3  ω   -119.00 -35.00   0.50    0.05    --  -47.98 -52.00  69.00  168
  4  ω    -57.00  24.00   0.50    0.05    --  -47.98  52.00-144.00  162
  5  ω   -103.00 -27.00   0.50    0.05    --  -99.00  77.00 120.00  152
  6  ω   -171.00 -88.00   0.50    0.05    --  -99.00 -45.00  30.00  166
  7  ω    -25.00  28.00   0.50    0.05    --   47.98 -19.00  90.00  106
  8  ω     33.00  61.00   0.50    0.05    --  104.70 -52.00  69.00   56
  9  ω    -24.00  45.00   0.50    0.05    --   47.98 -38.00 -30.00  138
 10  ω     33.00  89.00   0.50    0.05    --  104.70 -70.00-118.00  112
 11  ω     36.00 111.00   0.50    0.05    --  104.70-125.00-150.00  150
 12  ω     33.00 105.00   0.50    0.05    --  104.70 -95.00   0.00  144
 13  ω     33.00 105.00   0.50    0.05    --  104.70 -95.00  30.00  144
 14  ω     92.00 176.00   0.50    0.05    --  104.70  52.00-144.00  168
 15  ω     94.00 176.00   0.50    0.05    --  104.70  45.00 -90.00  164
 16  ω     26.00 120.00   0.50    0.05    --   47.98  77.00-180.00  188
 17  ω     26.00 120.00   0.50    0.05    --   47.98  77.00 -60.00  188
 18  ω     82.00 173.00   0.50    0.05    --  104.70 119.00  85.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1110854000
_diffrn_orient_matrix_UB_12      0.0921337000
_diffrn_orient_matrix_UB_13      -0.0413943000
_diffrn_orient_matrix_UB_21      -0.0864094000
_diffrn_orient_matrix_UB_22      0.0846807000
_diffrn_orient_matrix_UB_23      0.0556532000
_diffrn_orient_matrix_UB_31      0.1733836000
_diffrn_orient_matrix_UB_32      -0.0169547000
_diffrn_orient_matrix_UB_33      0.0542309000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.946
_reflns_number_gt                2931
_reflns_number_total             2997
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1189 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.079
_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)+(0.0413P)²+0.3140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0708
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00J(H00J)
2.b Secondary CH2 refined with riding coordinates:
 C00K(H00B,H00D)
2.c Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00F(H00F), C00G(H00G), C00I(H00I), C00L(H00L),
 C00M(H00M), C00N(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 0.58461(16) 0.53498(9) 0.48818(6) 0.0222(2) Uani 1 1 d . . . . .
F002 F 0.33355(17) 0.62757(9) 0.20196(6) 0.0222(2) Uani 1 1 d . . . . .
F003 F 0.30839(15) 0.45909(8) 0.24064(6) 0.0214(2) Uani 1 1 d . . . . .
O004 O 0.70296(18) 0.58561(11) 0.23084(7) 0.0186(3) Uani 1 1 d . . . . .
O005 O 0.9173(2) 0.48491(12) 0.16565(8) 0.0241(3) Uani 1 1 d . . . . .
O006 O 0.06822(19) 0.58122(12) 0.34252(8) 0.0260(3) Uani 1 1 d . . . . .
C007 C 0.4769(3) 0.44814(14) 0.46377(10) 0.0170(4) Uani 1 1 d . . . . .
C008 C 0.5024(2) 0.41242(14) 0.38913(10) 0.0155(3) Uani 1 1 d . . . . .
C009 C 0.8037(3) 0.49034(15) 0.21712(10) 0.0188(4) Uani 1 1 d . . . . .
C00A C 0.6972(3) 0.74381(15) 0.36423(11) 0.0198(4) Uani 1 1 d . . . . .
H00A H 0.826670 0.734214 0.346991 0.024 Uiso 1 1 calc R U . . .
C00B C 0.3608(3) 0.68807(14) 0.36667(10) 0.0173(3) Uani 1 1 d . . . . .
C00C C 0.3505(3) 0.40110(15) 0.51543(10) 0.0201(4) Uani 1 1 d . . . . .
H00C H 0.339247 0.428485 0.566069 0.024 Uiso 1 1 calc R U . . .
C00D C 0.5520(3) 0.67300(14) 0.34153(10) 0.0166(3) Uani 1 1 d . . . . .
C00E C 0.3595(3) 0.56041(14) 0.26399(10) 0.0175(4) Uani 1 1 d . . . . .
C00F C 0.4581(3) 0.84430(16) 0.43895(11) 0.0239(4) Uani 1 1 d . . . . .
H00F H 0.429091 0.903219 0.472559 0.029 Uiso 1 1 calc R U . . .
C00G C 0.2399(3) 0.31225(15) 0.49097(11) 0.0222(4) Uani 1 1 d . . . . .
H00G H 0.150213 0.278735 0.524882 0.027 Uiso 1 1 calc R U . . .
C00H C 0.2338(3) 0.60717(15) 0.32940(10) 0.0181(4) Uani 1 1 d . . . . .
C00I C 0.3910(3) 0.32159(14) 0.36702(10) 0.0177(4) Uani 1 1 d . . . . .
H00I H 0.404853 0.293028 0.316802 0.021 Uiso 1 1 calc R U . . .
C00J C 0.6476(2) 0.46986(14) 0.33792(10) 0.0156(3) Uani 1 1 d . . . . .
H00J H 0.754286 0.496866 0.371716 0.019 Uiso 1 1 calc R U . . .
C00K C 0.7433(3) 0.40385(15) 0.27388(10) 0.0197(4) Uani 1 1 d . . . . .
H00B H 0.856924 0.362726 0.293119 0.024 Uiso 1 1 calc R U . . .
H00D H 0.650395 0.351655 0.250706 0.024 Uiso 1 1 calc R U . . .
C00L C 0.2609(3) 0.27258(15) 0.41693(11) 0.0218(4) Uani 1 1 d . . . . .
H00L H 0.185855 0.211702 0.400452 0.026 Uiso 1 1 calc R U . . .
C00M C 0.3118(3) 0.77385(15) 0.41606(10) 0.0220(4) Uani 1 1 d . . . . .
H00M H 0.182426 0.783478 0.433334 0.026 Uiso 1 1 calc R U . . .
C00N C 0.6487(3) 0.82956(15) 0.41301(11) 0.0231(4) Uani 1 1 d . . . . .
H00N H 0.746675 0.879169 0.429090 0.028 Uiso 1 1 calc R U . . .
C00O C 0.5698(3) 0.57150(14) 0.29295(10) 0.0153(3) Uani 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 C007 1.363(2) . ?
F002 C00E 1.372(2) . ?
F003 C00E 1.349(2) . ?
O004 C009 1.375(2) . ?
O004 C00O 1.434(2) . ?
O005 C009 1.196(2) . ?
O006 C00H 1.207(2) . ?
C007 C008 1.388(2) . ?
C007 C00C 1.381(3) . ?
C008 C00I 1.403(2) . ?
C008 C00J 1.516(2) . ?
C009 C00K 1.508(3) . ?
C00A H00A 0.9500 . ?
C00A C00D 1.381(3) . ?
C00A C00N 1.391(3) . ?
C00B C00D 1.403(3) . ?
C00B C00H 1.472(2) . ?
C00B C00M 1.398(3) . ?
C00C H00C 0.9500 . ?
C00C C00G 1.393(3) . ?
C00D C00O 1.507(2) . ?
C00E C00H 1.545(3) . ?
C00E C00O 1.543(2) . ?
C00F H00F 0.9500 . ?
C00F C00M 1.385(3) . ?
C00F C00N 1.403(3) . ?
C00G H00G 0.9500 . ?
C00G C00L 1.391(3) . ?
C00I H00I 0.9500 . ?
C00I C00L 1.388(3) . ?
C00J H00J 1.0000 . ?
C00J C00K 1.530(2) . ?
C00J C00O 1.563(2) . ?
C00K H00B 0.9900 . ?
C00K H00D 0.9900 . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C009 O004 C00O 110.79(13) . . ?
F001 C007 C008 118.01(15) . . ?
F001 C007 C00C 117.54(16) . . ?
C00C C007 C008 124.44(17) . . ?
C007 C008 C00I 115.97(16) . . ?
C007 C008 C00J 119.67(15) . . ?
C00I C008 C00J 124.35(16) . . ?
O004 C009 C00K 109.67(14) . . ?
O005 C009 O004 120.64(17) . . ?
O005 C009 C00K 129.69(17) . . ?
C00D C00A H00A 120.9 . . ?
C00D C00A C00N 118.18(18) . . ?
C00N C00A H00A 120.9 . . ?
C00D C00B C00H 109.45(15) . . ?
C00M C00B C00D 121.28(17) . . ?
C00M C00B C00H 129.14(17) . . ?
C007 C00C H00C 121.0 . . ?
C007 C00C C00G 117.91(17) . . ?
C00G C00C H00C 121.0 . . ?
C00A C00D C00B 120.66(16) . . ?
C00A C00D C00O 128.10(17) . . ?
C00B C00D C00O 111.18(16) . . ?
F002 C00E C00H 107.01(14) . . ?
F002 C00E C00O 109.27(14) . . ?
F003 C00E F002 105.88(13) . . ?
F003 C00E C00H 114.59(14) . . ?
F003 C00E C00O 115.19(14) . . ?
C00O C00E C00H 104.60(14) . . ?
C00M C00F H00F 119.7 . . ?
C00M C00F C00N 120.67(17) . . ?
C00N C00F H00F 119.7 . . ?
C00C C00G H00G 120.0 . . ?
C00L C00G C00C 120.02(17) . . ?
C00L C00G H00G 120.0 . . ?
O006 C00H C00B 130.91(18) . . ?
O006 C00H C00E 125.09(17) . . ?
C00B C00H C00E 103.98(14) . . ?
C008 C00I H00I 119.3 . . ?
C00L C00I C008 121.41(17) . . ?
C00L C00I H00I 119.3 . . ?
C008 C00J H00J 106.8 . . ?
C008 C00J C00K 118.35(15) . . ?
C008 C00J C00O 115.91(14) . . ?
C00K C00J H00J 106.8 . . ?
C00K C00J C00O 101.37(13) . . ?
C00O C00J H00J 106.8 . . ?
C009 C00K C00J 103.50(14) . . ?
C009 C00K H00B 111.1 . . ?
C009 C00K H00D 111.1 . . ?
C00J C00K H00B 111.1 . . ?
C00J C00K H00D 111.1 . . ?
H00B C00K H00D 109.0 . . ?
C00G C00L H00L 119.9 . . ?
C00I C00L C00G 120.24(17) . . ?
C00I C00L H00L 119.9 . . ?
C00B C00M H00M 121.1 . . ?
C00F C00M C00B 117.83(18) . . ?
C00F C00M H00M 121.1 . . ?
C00A C00N C00F 121.37(18) . . ?
C00A C00N H00N 119.3 . . ?
C00F C00N H00N 119.3 . . ?
O004 C00O C00D 112.41(14) . . ?
O004 C00O C00E 111.37(13) . . ?
O004 C00O C00J 104.86(13) . . ?
C00D C00O C00E 100.41(14) . . ?
C00D C00O C00J 113.31(14) . . ?
C00E C00O C00J 114.75(14) . . ?

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 C007 C008 C00I 178.88(15) . . . . ?
F001 C007 C008 C00J 0.2(2) . . . . ?
F001 C007 C00C C00G -179.94(16) . . . . ?
F002 C00E C00H O006 91.1(2) . . . . ?
F002 C00E C00H C00B -87.35(16) . . . . ?
F002 C00E C00O O004 -36.31(19) . . . . ?
F002 C00E C00O C00D 82.91(15) . . . . ?
F002 C00E C00O C00J -155.24(14) . . . . ?
F003 C00E C00H O006 -25.9(2) . . . . ?
F003 C00E C00H C00B 155.60(14) . . . . ?
F003 C00E C00O O004 82.69(18) . . . . ?
F003 C00E C00O C00D -158.10(14) . . . . ?
F003 C00E C00O C00J -36.2(2) . . . . ?
O004 C009 C00K C00J -18.30(19) . . . . ?
O005 C009 C00K C00J 162.77(18) . . . . ?
C007 C008 C00I C00L 1.2(3) . . . . ?
C007 C008 C00J C00K 151.86(16) . . . . ?
C007 C008 C00J C00O -87.4(2) . . . . ?
C007 C00C C00G C00L 0.9(3) . . . . ?
C008 C007 C00C C00G -0.5(3) . . . . ?
C008 C00I C00L C00G -0.8(3) . . . . ?
C008 C00J C00K C009 156.51(15) . . . . ?
C008 C00J C00O O004 -159.67(14) . . . . ?
C008 C00J C00O C00D 77.39(19) . . . . ?
C008 C00J C00O C00E -37.2(2) . . . . ?
C009 O004 C00O C00D 143.93(15) . . . . ?
C009 O004 C00O C00E -104.27(16) . . . . ?
C009 O004 C00O C00J 20.41(17) . . . . ?
C00A C00D C00O O004 -40.0(2) . . . . ?
C00A C00D C00O C00E -158.46(18) . . . . ?
C00A C00D C00O C00J 78.7(2) . . . . ?
C00B C00D C00O O004 142.85(15) . . . . ?
C00B C00D C00O C00E 24.40(18) . . . . ?
C00B C00D C00O C00J -98.47(17) . . . . ?
C00C C007 C008 C00I -0.6(3) . . . . ?
C00C C007 C008 C00J -179.23(17) . . . . ?
C00C C00G C00L C00I -0.4(3) . . . . ?
C00D C00A C00N C00F 0.2(3) . . . . ?
C00D C00B C00H O006 167.94(19) . . . . ?
C00D C00B C00H C00E -13.70(18) . . . . ?
C00D C00B C00M C00F 0.5(3) . . . . ?
C00H C00B C00D C00A 175.53(16) . . . . ?
C00H C00B C00D C00O -7.1(2) . . . . ?
C00H C00B C00M C00F -175.09(18) . . . . ?
C00H C00E C00O O004 -150.60(13) . . . . ?
C00H C00E C00O C00D -31.38(16) . . . . ?
C00H C00E C00O C00J 90.47(16) . . . . ?
C00I C008 C00J C00K -26.7(3) . . . . ?
C00I C008 C00J C00O 94.1(2) . . . . ?
C00J C008 C00I C00L 179.77(17) . . . . ?
C00K C00J C00O O004 -30.17(16) . . . . ?
C00K C00J C00O C00D -153.11(15) . . . . ?
C00K C00J C00O C00E 92.35(16) . . . . ?
C00M C00B C00D C00A -0.9(3) . . . . ?
C00M C00B C00D C00O 176.51(16) . . . . ?
C00M C00B C00H O006 -16.0(3) . . . . ?
C00M C00B C00H C00E 162.34(17) . . . . ?
C00M C00F C00N C00A -0.5(3) . . . . ?
C00N C00A C00D C00B 0.5(3) . . . . ?
C00N C00A C00D C00O -176.39(17) . . . . ?
C00N C00F C00M C00B 0.1(3) . . . . ?
C00O O004 C009 O005 177.50(16) . . . . ?
C00O O004 C009 C00K -1.55(19) . . . . ?
C00O C00E C00H O006 -152.99(18) . . . . ?
C00O C00E C00H C00B 28.52(17) . . . . ?
C00O C00J C00K C009 28.56(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.426
_oxdiff_exptl_absorpt_empirical_full_min 0.711
