# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_20200428-pym-mzy-claaa
_database_code_depnum_ccdc_archive 'CCDC 1999778'
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-05-01 downloaded from the CCDC.
;
_audit_creation_date             2020-04-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H10 Cl F12 N O3'
_chemical_formula_sum            'C16 H10 Cl F12 N O3'
_chemical_formula_weight         527.70
_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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   7.7099(6)
_cell_length_b                   16.5285(15)
_cell_length_c                   15.8165(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.189(7)
_cell_angle_gamma                90.00
_cell_volume                     2010.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4429
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3160
_cell_measurement_theta_min      3.6010
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11847
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.56
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  60.00   1.00   15.00    --   17.93 -99.00   0.00   80
  2  ω    -55.00  91.00   1.00   15.00    --   17.93   0.00-180.00  146
  3  ω    -96.00 -35.00   1.00   15.00    --  -19.72-178.00 150.00   61
  4  ω    -92.00 -44.00   1.00   15.00    --  -19.72 -38.00-120.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0814085000
_diffrn_orient_matrix_UB_12      -0.0149628000
_diffrn_orient_matrix_UB_13      0.0113607000
_diffrn_orient_matrix_UB_21      0.0382585000
_diffrn_orient_matrix_UB_22      -0.0105171000
_diffrn_orient_matrix_UB_23      0.0406806000
_diffrn_orient_matrix_UB_31      -0.0209997000
_diffrn_orient_matrix_UB_32      0.0387889000
_diffrn_orient_matrix_UB_33      0.0153525000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2975
_reflns_number_total             3944
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0730P)²+1.0065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1560
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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 Ternary CH refined with riding coordinates:
 C14(H14), C2(H2), C1(H1), C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C4(H4)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.41206(12) 0.35690(5) 0.05211(6) 0.0759(3) Uani 1 1 d . . .
O1 O -0.0771(2) 0.65292(11) 0.15374(10) 0.0494(4) Uani 1 1 d . . .
N1 N 0.1241(3) 0.64013(12) -0.00814(12) 0.0452(5) Uani 1 1 d . . .
O2 O 0.2413(2) 0.76335(11) 0.04384(11) 0.0546(5) Uani 1 1 d . . .
O3 O 0.0375(3) 0.71496(13) -0.12102(11) 0.0669(6) Uani 1 1 d . . .
C7 C 0.2636(3) 0.50122(15) 0.01708(16) 0.0501(6) Uani 1 1 d . . .
H7 H 0.2624 0.4864 -0.0397 0.060 Uiso 1 1 calc R . .
C9 C 0.0911(3) 0.64962(17) -0.09444(15) 0.0493(6) Uani 1 1 d . . .
C14 C -0.1473(3) 0.69067(15) 0.22294(15) 0.0464(6) Uani 1 1 d . . .
H14 H -0.0620 0.7290 0.2487 0.056 Uiso 1 1 calc R . .
C8 C 0.1971(3) 0.57514(14) 0.04113(14) 0.0415(5) Uani 1 1 d . . .
C2 C 0.0996(3) 0.67264(15) 0.13604(14) 0.0441(5) Uani 1 1 d . . .
H2 H 0.1565 0.7082 0.1792 0.053 Uiso 1 1 calc R . .
C6 C 0.3321(3) 0.45023(16) 0.08113(17) 0.0526(6) Uani 1 1 d . . .
C3 C 0.1963(3) 0.59494(15) 0.12699(14) 0.0426(5) Uani 1 1 d . . .
C5 C 0.3389(4) 0.47035(17) 0.16584(18) 0.0570(7) Uani 1 1 d . . .
H5 H 0.3886 0.4353 0.2067 0.068 Uiso 1 1 calc R . .
C1 C 0.0970(3) 0.70929(15) 0.04651(15) 0.0449(6) Uani 1 1 d . . .
H1 H -0.0135 0.7366 0.0307 0.054 Uiso 1 1 calc R . .
F4 F -0.0351(3) 0.59051(15) 0.31452(14) 0.1028(8) Uani 1 1 d . . .
F11 F 0.3647(4) 0.81083(15) -0.10735(16) 0.1117(9) Uani 1 1 d . . .
F10 F 0.3368(3) 0.93389(13) -0.07835(15) 0.1072(8) Uani 1 1 d . . .
F5 F -0.2886(3) 0.56871(13) 0.25564(15) 0.1021(7) Uani 1 1 d . . .
C4 C 0.2699(3) 0.54409(17) 0.18894(16) 0.0523(6) Uani 1 1 d . . .
H4 H 0.2732 0.5591 0.2457 0.063 Uiso 1 1 calc R . .
C11 C 0.2077(4) 0.84056(15) 0.00972(17) 0.0534(6) Uani 1 1 d . . .
H11 H 0.0990 0.8395 -0.0265 0.064 Uiso 1 1 calc R . .
F6 F -0.2511(3) 0.65542(15) 0.35500(13) 0.1018(7) Uani 1 1 d . . .
F12 F 0.5099(3) 0.86085(19) -0.00092(17) 0.1223(10) Uani 1 1 d . . .
F7 F 0.0582(4) 0.87852(18) 0.12489(17) 0.1310(11) Uani 1 1 d . . .
F9 F 0.3281(4) 0.90193(18) 0.13636(17) 0.1371(11) Uani 1 1 d . . .
F8 F 0.1649(5) 0.97447(14) 0.0544(2) 0.1437(12) Uani 1 1 d . . .
C10 C 0.1229(5) 0.58103(19) -0.15209(16) 0.0658(8) Uani 1 1 d . . .
H10A H 0.2459 0.5727 -0.1537 0.099 Uiso 1 1 calc R . .
H10B H 0.0732 0.5932 -0.2081 0.099 Uiso 1 1 calc R . .
H10C H 0.0703 0.5329 -0.1317 0.099 Uiso 1 1 calc R . .
F2 F -0.2709(4) 0.79041(18) 0.1355(2) 0.1322(11) Uani 1 1 d . . .
C15 C -0.1829(4) 0.6260(2) 0.28704(19) 0.0645(8) Uani 1 1 d . . .
C13 C 0.1913(6) 0.9004(2) 0.0813(2) 0.0839(10) Uani 1 1 d . . .
C16 C -0.3098(4) 0.7366(2) 0.1911(2) 0.0724(9) Uani 1 1 d . . .
F3 F -0.3833(4) 0.77345(18) 0.25307(17) 0.1275(10) Uani 1 1 d . . .
C12 C 0.3584(5) 0.86182(19) -0.0437(2) 0.0696(8) Uani 1 1 d . . .
F1 F -0.4298(3) 0.69082(17) 0.15250(17) 0.1124(8) 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
Cl1 C6 1.735(3) . ?
O1 C14 1.402(3) . ?
O1 C2 1.448(3) . ?
N1 C9 1.379(3) . ?
N1 C8 1.419(3) . ?
N1 C1 1.457(3) . ?
O2 C1 1.430(3) . ?
O2 C11 1.402(3) . ?
O3 C9 1.220(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.389(4) . ?
C7 C6 1.392(4) . ?
C9 C10 1.487(4) . ?
C14 H14 0.9800 . ?
C14 C15 1.512(4) . ?
C14 C16 1.519(4) . ?
C8 C3 1.397(3) . ?
C2 H2 0.9800 . ?
C2 C3 1.497(4) . ?
C2 C1 1.539(3) . ?
C6 C5 1.378(4) . ?
C3 C4 1.381(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.389(4) . ?
C1 H1 0.9800 . ?
F4 C15 1.326(4) . ?
F11 C12 1.317(4) . ?
F10 C12 1.317(4) . ?
F5 C15 1.322(4) . ?
C4 H4 0.9300 . ?
C11 H11 0.9800 . ?
C11 C13 1.515(4) . ?
C11 C12 1.526(4) . ?
F6 C15 1.323(3) . ?
F12 C12 1.306(4) . ?
F7 C13 1.327(5) . ?
F9 C13 1.318(5) . ?
F8 C13 1.308(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
F2 C16 1.301(4) . ?
C16 F3 1.316(4) . ?
C16 F1 1.311(4) . ?

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
C14 O1 C2 118.24(18) . . ?
C9 N1 C8 131.8(2) . . ?
C9 N1 C1 118.3(2) . . ?
C8 N1 C1 109.66(18) . . ?
C11 O2 C1 117.2(2) . . ?
C8 C7 H7 121.3 . . ?
C8 C7 C6 117.5(2) . . ?
C6 C7 H7 121.3 . . ?
N1 C9 C10 119.6(2) . . ?
O3 C9 N1 118.4(2) . . ?
O3 C9 C10 122.1(2) . . ?
O1 C14 H14 109.1 . . ?
O1 C14 C15 107.9(2) . . ?
O1 C14 C16 108.6(2) . . ?
C15 C14 H14 109.1 . . ?
C15 C14 C16 113.0(2) . . ?
C16 C14 H14 109.1 . . ?
C7 C8 N1 130.9(2) . . ?
C7 C8 C3 120.0(2) . . ?
C3 C8 N1 109.1(2) . . ?
O1 C2 H2 112.3 . . ?
O1 C2 C3 107.93(19) . . ?
O1 C2 C1 108.50(19) . . ?
C3 C2 H2 112.3 . . ?
C3 C2 C1 102.88(19) . . ?
C1 C2 H2 112.3 . . ?
C7 C6 Cl1 118.0(2) . . ?
C5 C6 Cl1 118.9(2) . . ?
C5 C6 C7 123.2(2) . . ?
C8 C3 C2 109.3(2) . . ?
C4 C3 C8 121.1(2) . . ?
C4 C3 C2 129.5(2) . . ?
C6 C5 H5 120.7 . . ?
C6 C5 C4 118.7(2) . . ?
C4 C5 H5 120.7 . . ?
N1 C1 C2 104.13(19) . . ?
N1 C1 H1 111.7 . . ?
O2 C1 N1 109.1(2) . . ?
O2 C1 C2 108.37(18) . . ?
O2 C1 H1 111.7 . . ?
C2 C1 H1 111.7 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
O2 C11 H11 109.5 . . ?
O2 C11 C13 109.2(2) . . ?
O2 C11 C12 107.2(2) . . ?
C13 C11 H11 109.5 . . ?
C13 C11 C12 111.8(3) . . ?
C12 C11 H11 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F4 C15 C14 109.8(2) . . ?
F5 C15 C14 113.0(3) . . ?
F5 C15 F4 107.3(3) . . ?
F5 C15 F6 107.3(3) . . ?
F6 C15 C14 112.8(3) . . ?
F6 C15 F4 106.2(3) . . ?
F7 C13 C11 108.7(3) . . ?
F9 C13 C11 113.6(3) . . ?
F9 C13 F7 105.9(3) . . ?
F8 C13 C11 112.8(3) . . ?
F8 C13 F7 108.5(4) . . ?
F8 C13 F9 107.2(4) . . ?
F2 C16 C14 109.9(3) . . ?
F2 C16 F3 108.7(3) . . ?
F2 C16 F1 105.6(3) . . ?
F3 C16 C14 111.9(3) . . ?
F1 C16 C14 113.7(3) . . ?
F1 C16 F3 106.6(3) . . ?
F11 C12 C11 110.3(3) . . ?
F10 C12 F11 105.7(3) . . ?
F10 C12 C11 111.1(3) . . ?
F12 C12 F11 107.9(3) . . ?
F12 C12 F10 107.9(3) . . ?
F12 C12 C11 113.5(3) . . ?

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
Cl1 C6 C5 C4 -178.1(2) . . . . ?
O1 C14 C15 F4 62.2(3) . . . . ?
O1 C14 C15 F5 -57.5(3) . . . . ?
O1 C14 C15 F6 -179.5(2) . . . . ?
O1 C14 C16 F2 -59.4(3) . . . . ?
O1 C14 C16 F3 179.7(3) . . . . ?
O1 C14 C16 F1 58.8(3) . . . . ?
O1 C2 C3 C8 96.7(2) . . . . ?
O1 C2 C3 C4 -80.1(3) . . . . ?
O1 C2 C1 N1 -92.4(2) . . . . ?
O1 C2 C1 O2 151.58(19) . . . . ?
N1 C8 C3 C2 6.8(3) . . . . ?
N1 C8 C3 C4 -176.1(2) . . . . ?
O2 C11 C13 F7 -61.6(4) . . . . ?
O2 C11 C13 F9 55.9(4) . . . . ?
O2 C11 C13 F8 178.1(3) . . . . ?
O2 C11 C12 F11 63.0(3) . . . . ?
O2 C11 C12 F10 179.9(3) . . . . ?
O2 C11 C12 F12 -58.2(3) . . . . ?
C7 C8 C3 C2 -173.3(2) . . . . ?
C7 C8 C3 C4 3.7(4) . . . . ?
C7 C6 C5 C4 1.8(4) . . . . ?
C9 N1 C8 C7 2.4(4) . . . . ?
C9 N1 C8 C3 -177.8(2) . . . . ?
C9 N1 C1 O2 -78.4(3) . . . . ?
C9 N1 C1 C2 166.1(2) . . . . ?
C14 O1 C2 C3 129.6(2) . . . . ?
C14 O1 C2 C1 -119.6(2) . . . . ?
C8 N1 C9 O3 -175.0(2) . . . . ?
C8 N1 C9 C10 4.5(4) . . . . ?
C8 N1 C1 O2 96.5(2) . . . . ?
C8 N1 C1 C2 -19.0(2) . . . . ?
C8 C7 C6 Cl1 178.85(19) . . . . ?
C8 C7 C6 C5 -1.0(4) . . . . ?
C8 C3 C4 C5 -2.9(4) . . . . ?
C2 O1 C14 C15 -115.6(2) . . . . ?
C2 O1 C14 C16 121.6(2) . . . . ?
C2 C3 C4 C5 173.5(2) . . . . ?
C6 C7 C8 N1 178.0(2) . . . . ?
C6 C7 C8 C3 -1.7(4) . . . . ?
C6 C5 C4 C3 0.2(4) . . . . ?
C3 C2 C1 N1 21.8(2) . . . . ?
C3 C2 C1 O2 -94.2(2) . . . . ?
C1 N1 C9 O3 -1.4(4) . . . . ?
C1 N1 C9 C10 178.0(2) . . . . ?
C1 N1 C8 C7 -171.6(2) . . . . ?
C1 N1 C8 C3 8.2(3) . . . . ?
C1 O2 C11 C13 98.7(3) . . . . ?
C1 O2 C11 C12 -140.0(2) . . . . ?
C1 C2 C3 C8 -17.9(3) . . . . ?
C1 C2 C3 C4 165.3(2) . . . . ?
C11 O2 C1 N1 115.9(2) . . . . ?
C11 O2 C1 C2 -131.4(2) . . . . ?
C15 C14 C16 F2 -179.1(3) . . . . ?
C15 C14 C16 F3 60.0(4) . . . . ?
C15 C14 C16 F1 -60.9(3) . . . . ?
C13 C11 C12 F11 -177.3(3) . . . . ?
C13 C11 C12 F10 -60.4(4) . . . . ?
C13 C11 C12 F12 61.5(4) . . . . ?
C16 C14 C15 F4 -177.6(3) . . . . ?
C16 C14 C15 F5 62.6(3) . . . . ?
C16 C14 C15 F6 -59.3(3) . . . . ?
C12 C11 C13 F7 179.9(3) . . . . ?
C12 C11 C13 F9 -62.5(4) . . . . ?
C12 C11 C13 F8 59.6(5) . . . . ?

_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 1.714
_oxdiff_exptl_absorpt_empirical_full_min 0.589
