# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_sunzh_0202
_database_code_depnum_ccdc_archive 'CCDC 1832855'
_audit_update_record             
;
2018-03-27 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;
_audit_creation_date             2018-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H10 Cl F2 N O2'
_chemical_formula_sum            'C17 H10 Cl F2 N O2'
_chemical_formula_weight         333.71
_chemical_absolute_configuration AD
_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 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
N N 0.0311 0.0180 '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      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+1/4'
'-x, -y, z+1/2'
'y, -x, z+3/4'

_cell_length_a                   8.1375(4)
_cell_length_b                   8.1375(4)
_cell_length_c                   22.6700(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1501.17(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1138
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.0530
_cell_measurement_theta_min      3.8850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            2616
_diffrn_reflns_point_group_measured_fraction_full 0.706
_diffrn_reflns_point_group_measured_fraction_max 0.706
_diffrn_reflns_theta_full        66.583
_diffrn_reflns_theta_max         66.583
_diffrn_reflns_theta_min         5.436
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -74.00  -46.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  178.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
  2 omega  -82.00  -37.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  178.0000    0.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega   30.00   58.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega  141.00  173.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
  6 omega   34.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
  7 omega   62.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega   44.00  122.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000 -180.0000 78
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1097913000
_diffrn_orient_matrix_UB_12      -0.1408674000
_diffrn_orient_matrix_UB_13      -0.0226197000
_diffrn_orient_matrix_UB_21      -0.1157126000
_diffrn_orient_matrix_UB_22      0.1262249000
_diffrn_orient_matrix_UB_23      -0.0290809000
_diffrn_orient_matrix_UB_31      0.1022053000
_diffrn_orient_matrix_UB_32      -0.0084790000
_diffrn_orient_matrix_UB_33      -0.0570397000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.423
_reflns_Friedel_fraction_full    0.431
_reflns_Friedel_fraction_max     0.431
_reflns_number_gt                1739
_reflns_number_total             1878
_reflns_odcompleteness_completeness 96.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.103
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details 
;
 Flack x determined using 474 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1878
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.050
_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)+(0.0486P)²+0.0735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0986
_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 Ternary CH refined with riding coordinates:
 C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C14(H14)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cl1 Cl 0.61621(13) 0.12962(16) 0.16619(6) 0.0858(4) Uani 1 1 d . . . . .
F1 F 0.3596(6) -0.2566(6) -0.18037(15) 0.1515(17) Uani 1 1 d . . . . .
F2 F 0.3946(5) 0.1325(4) -0.02851(16) 0.1037(10) Uani 1 1 d . . . . .
O1 O 0.2955(3) -0.1614(4) 0.09083(12) 0.0646(7) Uani 1 1 d . . . . .
O2 O 0.7031(4) -0.3494(5) 0.10109(15) 0.0867(9) Uani 1 1 d . . . . .
N1 N 0.6065(5) -0.3839(5) 0.00653(18) 0.0745(10) Uani 1 1 d . . . . .
C1 C 0.4452(4) -0.0822(4) 0.09477(17) 0.0572(8) Uani 1 1 d . . . . .
C2 C 0.4524(4) 0.0108(5) 0.14367(17) 0.0594(9) Uani 1 1 d . . . . .
C3 C 0.2988(5) -0.0086(4) 0.17459(17) 0.0564(8) Uani 1 1 d . . . . .
C4 C 0.2317(6) 0.0515(5) 0.22666(19) 0.0704(11) Uani 1 1 d . . . . .
H4 H 0.2912 0.1212 0.2512 0.084 Uiso 1 1 calc R . . . .
C5 C 0.0751(6) 0.0047(7) 0.2406(2) 0.0783(13) Uani 1 1 d . . . . .
H5 H 0.0282 0.0425 0.2755 0.094 Uiso 1 1 calc R . . . .
C6 C -0.0168(6) -0.0985(6) 0.2038(2) 0.0735(11) Uani 1 1 d . . . . .
H6 H -0.1238 -0.1256 0.2143 0.088 Uiso 1 1 calc R . . . .
C7 C 0.0482(5) -0.1604(6) 0.15256(19) 0.0697(10) Uani 1 1 d . . . . .
H7 H -0.0113 -0.2302 0.1281 0.084 Uiso 1 1 calc R . . . .
C8 C 0.2068(5) -0.1130(5) 0.13937(15) 0.0570(8) Uani 1 1 d . . . . .
C9 C 0.5659(5) -0.1231(5) 0.04792(18) 0.0642(10) Uani 1 1 d . . . . .
H9 H 0.6561 -0.0432 0.0490 0.077 Uiso 1 1 calc R . . . .
C10 C 0.6364(5) -0.2978(6) 0.0564(2) 0.0686(10) Uani 1 1 d . . . . .
C11 C 0.5268(6) -0.2895(6) -0.0359(2) 0.0710(11) Uani 1 1 d . . . . .
C12 C 0.4790(7) -0.3348(7) -0.0921(2) 0.0896(15) Uani 1 1 d . . . . .
H12 H 0.4960 -0.4402 -0.1067 0.107 Uiso 1 1 calc R . . . .
C13 C 0.4049(8) -0.2143(9) -0.1248(2) 0.0999(18) Uani 1 1 d . . . . .
C14 C 0.3754(8) -0.0584(9) -0.1060(2) 0.0999(18) Uani 1 1 d . . . . .
H14 H 0.3250 0.0190 -0.1301 0.120 Uiso 1 1 calc R . . . .
C15 C 0.4242(7) -0.0210(6) -0.0489(2) 0.0821(13) Uani 1 1 d . . . . .
C16 C 0.4990(5) -0.1320(5) -0.01322(18) 0.0661(10) Uani 1 1 d . . . . .
C17 C 0.6558(8) -0.5563(7) -0.0009(3) 0.0998(18) Uani 1 1 d . . . . .
H17A H 0.5604 -0.6222 -0.0086 0.150 Uiso 1 1 calc GR . . . .
H17B H 0.7086 -0.5942 0.0344 0.150 Uiso 1 1 calc GR . . . .
H17C H 0.7308 -0.5651 -0.0334 0.150 Uiso 1 1 calc GR . . . .


_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 C2 1.724(4) . ?
F1 C13 1.358(6) . ?
F2 C15 1.353(6) . ?
O1 C1 1.381(4) . ?
O1 C8 1.374(5) . ?
O2 C10 1.224(5) . ?
N1 C10 1.352(6) . ?
N1 C11 1.391(6) . ?
N1 C17 1.469(6) . ?
C1 C2 1.344(5) . ?
C1 C9 1.484(5) . ?
C2 C3 1.441(5) . ?
C3 C4 1.390(6) . ?
C3 C8 1.385(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.373(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(6) . ?
C9 H9 0.9800 . ?
C9 C10 1.545(6) . ?
C9 C16 1.491(6) . ?
C11 C12 1.383(7) . ?
C11 C16 1.399(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(8) . ?
C13 C14 1.360(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(7) . ?
C15 C16 1.357(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
C8 O1 C1 106.1(3) . . ?
C10 N1 C11 112.0(4) . . ?
C10 N1 C17 122.8(4) . . ?
C11 N1 C17 125.2(4) . . ?
O1 C1 C9 115.7(3) . . ?
C2 C1 O1 110.8(3) . . ?
C2 C1 C9 133.5(3) . . ?
C1 C2 Cl1 126.4(3) . . ?
C1 C2 C3 107.6(3) . . ?
C3 C2 Cl1 126.0(3) . . ?
C4 C3 C2 135.6(4) . . ?
C8 C3 C2 104.8(3) . . ?
C8 C3 C4 119.5(4) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 C3 117.7(4) . . ?
C5 C4 H4 121.2 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(4) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 121.9 . . ?
C6 C7 C8 116.2(4) . . ?
C8 C7 H7 121.9 . . ?
O1 C8 C3 110.7(3) . . ?
O1 C8 C7 125.8(4) . . ?
C7 C8 C3 123.5(4) . . ?
C1 C9 H9 109.2 . . ?
C1 C9 C10 111.3(3) . . ?
C1 C9 C16 115.7(3) . . ?
C10 C9 H9 109.2 . . ?
C16 C9 H9 109.2 . . ?
C16 C9 C10 101.9(4) . . ?
O2 C10 N1 126.4(4) . . ?
O2 C10 C9 125.7(4) . . ?
N1 C10 C9 107.8(4) . . ?
N1 C11 C16 109.1(4) . . ?
C12 C11 N1 128.4(5) . . ?
C12 C11 C16 122.5(5) . . ?
C11 C12 H12 122.2 . . ?
C13 C12 C11 115.6(5) . . ?
C13 C12 H12 122.2 . . ?
F1 C13 C12 116.1(6) . . ?
F1 C13 C14 118.6(6) . . ?
C14 C13 C12 125.2(5) . . ?
C13 C14 H14 121.7 . . ?
C13 C14 C15 116.5(6) . . ?
C15 C14 H14 121.7 . . ?
F2 C15 C14 118.1(5) . . ?
F2 C15 C16 119.4(5) . . ?
C16 C15 C14 122.6(5) . . ?
C11 C16 C9 109.1(4) . . ?
C15 C16 C9 133.3(4) . . ?
C15 C16 C11 117.6(4) . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Cl1 C2 C3 C4 0.2(7) . . . . ?
Cl1 C2 C3 C8 179.4(3) . . . . ?
F1 C13 C14 C15 -179.9(5) . . . . ?
F2 C15 C16 C9 -2.0(8) . . . . ?
F2 C15 C16 C11 179.7(4) . . . . ?
O1 C1 C2 Cl1 179.7(3) . . . . ?
O1 C1 C2 C3 0.6(5) . . . . ?
O1 C1 C9 C10 -72.6(4) . . . . ?
O1 C1 C9 C16 43.1(5) . . . . ?
N1 C11 C12 C13 -178.8(5) . . . . ?
N1 C11 C16 C9 0.3(5) . . . . ?
N1 C11 C16 C15 179.0(4) . . . . ?
C1 O1 C8 C3 -1.6(4) . . . . ?
C1 O1 C8 C7 178.7(4) . . . . ?
C1 C2 C3 C4 179.3(4) . . . . ?
C1 C2 C3 C8 -1.5(4) . . . . ?
C1 C9 C10 O2 -55.1(5) . . . . ?
C1 C9 C10 N1 123.1(4) . . . . ?
C1 C9 C16 C11 -120.6(4) . . . . ?
C1 C9 C16 C15 61.1(6) . . . . ?
C2 C1 C9 C10 102.8(5) . . . . ?
C2 C1 C9 C16 -141.5(5) . . . . ?
C2 C3 C4 C5 178.7(4) . . . . ?
C2 C3 C8 O1 1.9(4) . . . . ?
C2 C3 C8 C7 -178.4(4) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C4 C3 C8 O1 -178.7(3) . . . . ?
C4 C3 C8 C7 1.0(6) . . . . ?
C4 C5 C6 C7 1.5(7) . . . . ?
C5 C6 C7 C8 -0.9(7) . . . . ?
C6 C7 C8 O1 179.4(4) . . . . ?
C6 C7 C8 C3 -0.3(6) . . . . ?
C8 O1 C1 C2 0.6(5) . . . . ?
C8 O1 C1 C9 177.0(3) . . . . ?
C8 C3 C4 C5 -0.4(6) . . . . ?
C9 C1 C2 Cl1 4.1(7) . . . . ?
C9 C1 C2 C3 -175.0(4) . . . . ?
C10 N1 C11 C12 179.0(5) . . . . ?
C10 N1 C11 C16 -1.0(5) . . . . ?
C10 C9 C16 C11 0.3(4) . . . . ?
C10 C9 C16 C15 -178.0(5) . . . . ?
C11 N1 C10 O2 179.3(4) . . . . ?
C11 N1 C10 C9 1.1(5) . . . . ?
C11 C12 C13 F1 179.1(5) . . . . ?
C11 C12 C13 C14 -0.4(9) . . . . ?
C12 C11 C16 C9 -179.6(4) . . . . ?
C12 C11 C16 C15 -1.0(7) . . . . ?
C12 C13 C14 C15 -0.4(10) . . . . ?
C13 C14 C15 F2 -179.1(5) . . . . ?
C13 C14 C15 C16 0.5(9) . . . . ?
C14 C15 C16 C9 178.3(5) . . . . ?
C14 C15 C16 C11 0.1(7) . . . . ?
C16 C9 C10 O2 -179.0(4) . . . . ?
C16 C9 C10 N1 -0.9(4) . . . . ?
C16 C11 C12 C13 1.1(7) . . . . ?
C17 N1 C10 O2 -1.5(7) . . . . ?
C17 N1 C10 C9 -179.6(4) . . . . ?
C17 N1 C11 C12 -0.3(8) . . . . ?
C17 N1 C11 C16 179.8(4) . . . . ?

_olex2_date_sample_data_collection 2018-02-02
_olex2_submission_special_instructions 'No special instructions were received'
