# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_KA1169_0m
_database_code_depnum_ccdc_archive 'CCDC 2360628'
loop_
_audit_author_name
_audit_author_address
'Dr. B. Sridhar'
;Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H17 F6 N O2'
_chemical_formula_sum            'C23 H17 F6 N O2'
_chemical_formula_weight         453.38

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'
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'
F F 0.0171 0.0103 '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 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4138(11)
_cell_length_b                   11.2940(11)
_cell_length_c                   15.5406(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.968(3)
_cell_angle_gamma                90
_cell_volume                     1984.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    7202
_cell_measurement_theta_min      2.379
_cell_measurement_theta_max      28.199

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.135
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7016
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21908
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.237
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4904
_reflns_number_gt                2823
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+0.8584P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0091(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4904
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1442
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1925(2) 0.5923(2) 0.62330(16) 0.0607(7) Uani 1 1 d . . . . .
H1 H 0.213123 0.609778 0.681909 0.073 Uiso 1 1 calc R U . . .
C2 C 0.1385(3) 0.6759(2) 0.56812(19) 0.0673(7) Uani 1 1 d . . . . .
H2 H 0.122667 0.750086 0.589800 0.081 Uiso 1 1 calc R U . . .
C3 C 0.1073(2) 0.6529(2) 0.48129(17) 0.0598(7) Uani 1 1 d . . . . .
H3 H 0.071281 0.711080 0.444356 0.072 Uiso 1 1 calc R U . . .
C4 C 0.1296(2) 0.54334(19) 0.44961(15) 0.0481(5) Uani 1 1 d . . . . .
H4 H 0.107716 0.527733 0.390814 0.058 Uiso 1 1 calc R U . . .
C5 C 0.18431(18) 0.45431(18) 0.50328(13) 0.0387(5) Uani 1 1 d . . . . .
C6 C 0.21693(19) 0.47930(19) 0.59160(13) 0.0441(5) Uani 1 1 d . . . . .
C7 C 0.29194(19) 0.2792(2) 0.61956(13) 0.0462(5) Uani 1 1 d . . . . .
C8 C 0.25853(17) 0.25326(18) 0.52812(12) 0.0370(5) Uani 1 1 d . . . . .
C9 C 0.20766(17) 0.33702(17) 0.47187(12) 0.0348(4) Uani 1 1 d . . . . .
C10 C 0.3149(3) 0.4209(3) 0.73817(15) 0.0718(8) Uani 1 1 d . . . . .
H10A H 0.366283 0.488476 0.741113 0.108 Uiso 1 1 calc R U . . .
H10B H 0.357448 0.354323 0.765303 0.108 Uiso 1 1 calc R U . . .
H10C H 0.248486 0.438134 0.767802 0.108 Uiso 1 1 calc R U . . .
C11 C 0.17290(18) 0.30569(17) 0.38075(12) 0.0368(5) Uani 1 1 d . . . . .
H11 H 0.121427 0.355454 0.345989 0.044 Uiso 1 1 calc R U . . .
C12 C 0.21235(17) 0.20817(17) 0.34551(12) 0.0348(4) Uani 1 1 d . . . . .
C13 C 0.30118(18) 0.12979(17) 0.40076(12) 0.0366(5) Uani 1 1 d . . . . .
H13 H 0.293049 0.048977 0.377734 0.044 Uiso 1 1 calc R U . . .
C14 C 0.27693(18) 0.12753(17) 0.49596(13) 0.0393(5) Uani 1 1 d . . . . .
C15 C 0.1658(2) 0.0536(2) 0.50305(16) 0.0537(6) Uani 1 1 d . . . . .
C16 C 0.17044(17) 0.17652(17) 0.25359(13) 0.0378(5) Uani 1 1 d . . . . .
C17 C 0.1582(2) 0.2629(2) 0.18979(14) 0.0504(6) Uani 1 1 d . . . . .
H17 H 0.178547 0.340719 0.204509 0.060 Uiso 1 1 calc R U . . .
C18 C 0.1161(2) 0.2350(3) 0.10462(15) 0.0639(7) Uani 1 1 d . . . . .
H18 H 0.109318 0.293939 0.062391 0.077 Uiso 1 1 calc R U . . .
C19 C 0.0846(2) 0.1218(3) 0.08215(16) 0.0689(8) Uani 1 1 d . . . . .
H19 H 0.055939 0.103277 0.024773 0.083 Uiso 1 1 calc R U . . .
C20 C 0.0952(2) 0.0353(2) 0.14447(17) 0.0673(8) Uani 1 1 d . . . . .
H20 H 0.072658 -0.041805 0.129185 0.081 Uiso 1 1 calc R U . . .
C21 C 0.1391(2) 0.0612(2) 0.22997(15) 0.0502(6) Uani 1 1 d . . . . .
H21 H 0.147523 0.001396 0.271479 0.060 Uiso 1 1 calc R U . . .
C22 C 0.42938(18) 0.17026(19) 0.39939(13) 0.0427(5) Uani 1 1 d . . . . .
H22A H 0.435962 0.251562 0.419605 0.051 Uiso 1 1 calc R U . . .
H22B H 0.480196 0.122654 0.441075 0.051 Uiso 1 1 calc R U . . .
C23 C 0.4759(2) 0.1642(2) 0.31586(16) 0.0571(6) Uani 1 1 d . . . . .
N1 N 0.27277(16) 0.39277(17) 0.64669(11) 0.0480(5) Uani 1 1 d . . . . .
O1 O 0.33672(16) 0.20365(16) 0.67267(10) 0.0637(5) Uani 1 1 d . . . . .
O2 O 0.37095(15) 0.06716(15) 0.54534(11) 0.0547(4) Uani 1 1 d . . . . .
H2O H 0.375(3) 0.092(3) 0.600(2) 0.106(12) Uiso 1 1 d . . . . .
F1 F 0.14484(15) 0.04469(17) 0.58457(10) 0.0883(6) Uani 1 1 d . . . . .
F2 F 0.06723(12) 0.09722(13) 0.45887(10) 0.0683(4) Uani 1 1 d . . . . .
F3 F 0.17528(16) -0.05582(13) 0.47343(13) 0.0924(6) Uani 1 1 d . . . . .
F4 F 0.42510(14) 0.24085(18) 0.25592(10) 0.0898(6) Uani 1 1 d . . . . .
F5 F 0.59081(13) 0.19010(18) 0.32475(11) 0.0906(6) Uani 1 1 d . . . . .
F6 F 0.46418(17) 0.05779(17) 0.27919(11) 0.0965(6) 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
C1 C2 1.364(4) . ?
C1 C6 1.409(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(3) . ?
C5 C9 1.449(3) . ?
C6 N1 1.394(3) . ?
C7 O1 1.246(3) . ?
C7 N1 1.377(3) . ?
C7 C8 1.449(3) . ?
C8 C9 1.362(3) . ?
C8 C14 1.529(3) . ?
C9 C11 1.460(3) . ?
C10 N1 1.471(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.336(3) . ?
C11 H11 0.9300 . ?
C12 C16 1.486(3) . ?
C12 C13 1.519(3) . ?
C13 C22 1.536(3) . ?
C13 C14 1.543(3) . ?
C13 H13 0.9800 . ?
C14 O2 1.406(2) . ?
C14 C15 1.536(3) . ?
C15 F1 1.325(3) . ?
C15 F2 1.328(3) . ?
C15 F3 1.328(3) . ?
C16 C17 1.384(3) . ?
C16 C21 1.386(3) . ?
C17 C18 1.380(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.361(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.470(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 F6 1.329(3) . ?
C23 F5 1.333(3) . ?
C23 F4 1.342(3) . ?
O2 H2O 0.89(3) . ?

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
C2 C1 C6 120.1(2) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C1 C2 C3 121.3(2) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 121.7(2) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 118.43(19) . . ?
C4 C5 C9 123.00(18) . . ?
C6 C5 C9 118.56(19) . . ?
N1 C6 C5 119.84(19) . . ?
N1 C6 C1 121.1(2) . . ?
C5 C6 C1 119.1(2) . . ?
O1 C7 N1 120.18(19) . . ?
O1 C7 C8 122.6(2) . . ?
N1 C7 C8 117.19(19) . . ?
C9 C8 C7 121.32(19) . . ?
C9 C8 C14 120.05(17) . . ?
C7 C8 C14 118.59(18) . . ?
C8 C9 C5 120.04(18) . . ?
C8 C9 C11 119.24(18) . . ?
C5 C9 C11 120.67(17) . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 122.39(18) . . ?
C12 C11 H11 118.8 . . ?
C9 C11 H11 118.8 . . ?
C11 C12 C16 120.71(18) . . ?
C11 C12 C13 119.03(17) . . ?
C16 C12 C13 120.26(16) . . ?
C12 C13 C22 112.41(16) . . ?
C12 C13 C14 110.93(16) . . ?
C22 C13 C14 108.43(16) . . ?
C12 C13 H13 108.3 . . ?
C22 C13 H13 108.3 . . ?
C14 C13 H13 108.3 . . ?
O2 C14 C8 113.63(17) . . ?
O2 C14 C15 105.84(16) . . ?
C8 C14 C15 109.22(17) . . ?
O2 C14 C13 107.85(17) . . ?
C8 C14 C13 110.43(15) . . ?
C15 C14 C13 109.73(17) . . ?
F1 C15 F2 105.7(2) . . ?
F1 C15 F3 107.1(2) . . ?
F2 C15 F3 105.7(2) . . ?
F1 C15 C14 111.7(2) . . ?
F2 C15 C14 114.21(18) . . ?
F3 C15 C14 111.9(2) . . ?
C17 C16 C21 118.38(19) . . ?
C17 C16 C12 120.43(18) . . ?
C21 C16 C12 121.16(18) . . ?
C18 C17 C16 120.9(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.6(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 120.9(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 119.9(2) . . ?
C20 C21 H21 120.1 . . ?
C16 C21 H21 120.1 . . ?
C23 C22 C13 117.35(18) . . ?
C23 C22 H22A 108.0 . . ?
C13 C22 H22A 108.0 . . ?
C23 C22 H22B 108.0 . . ?
C13 C22 H22B 108.0 . . ?
H22A C22 H22B 107.2 . . ?
F6 C23 F5 106.4(2) . . ?
F6 C23 F4 106.1(2) . . ?
F5 C23 F4 104.8(2) . . ?
F6 C23 C22 113.2(2) . . ?
F5 C23 C22 111.6(2) . . ?
F4 C23 C22 114.1(2) . . ?
C7 N1 C6 122.92(17) . . ?
C7 N1 C10 116.9(2) . . ?
C6 N1 C10 120.2(2) . . ?
C14 O2 H2O 108(2) . . ?

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
C6 C1 C2 C3 -0.2(4) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C3 C4 C5 C9 179.1(2) . . . . ?
C4 C5 C6 N1 -179.36(19) . . . . ?
C9 C5 C6 N1 1.3(3) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C9 C5 C6 C1 -178.7(2) . . . . ?
C2 C1 C6 N1 179.5(2) . . . . ?
C2 C1 C6 C5 -0.5(4) . . . . ?
O1 C7 C8 C9 178.7(2) . . . . ?
N1 C7 C8 C9 -1.6(3) . . . . ?
O1 C7 C8 C14 1.2(3) . . . . ?
N1 C7 C8 C14 -179.14(18) . . . . ?
C7 C8 C9 C5 -0.9(3) . . . . ?
C14 C8 C9 C5 176.62(17) . . . . ?
C7 C8 C9 C11 -178.48(18) . . . . ?
C14 C8 C9 C11 -1.0(3) . . . . ?
C4 C5 C9 C8 -178.3(2) . . . . ?
C6 C5 C9 C8 1.0(3) . . . . ?
C4 C5 C9 C11 -0.7(3) . . . . ?
C6 C5 C9 C11 178.60(18) . . . . ?
C8 C9 C11 C12 -15.8(3) . . . . ?
C5 C9 C11 C12 166.68(19) . . . . ?
C9 C11 C12 C16 177.10(18) . . . . ?
C9 C11 C12 C13 -3.0(3) . . . . ?
C11 C12 C13 C22 -86.5(2) . . . . ?
C16 C12 C13 C22 93.3(2) . . . . ?
C11 C12 C13 C14 35.1(2) . . . . ?
C16 C12 C13 C14 -145.07(18) . . . . ?
C9 C8 C14 O2 153.79(18) . . . . ?
C7 C8 C14 O2 -28.6(3) . . . . ?
C9 C8 C14 C15 -88.3(2) . . . . ?
C7 C8 C14 C15 89.3(2) . . . . ?
C9 C8 C14 C13 32.5(3) . . . . ?
C7 C8 C14 C13 -149.96(18) . . . . ?
C12 C13 C14 O2 -172.13(16) . . . . ?
C22 C13 C14 O2 -48.2(2) . . . . ?
C12 C13 C14 C8 -47.4(2) . . . . ?
C22 C13 C14 C8 76.5(2) . . . . ?
C12 C13 C14 C15 73.0(2) . . . . ?
C22 C13 C14 C15 -163.08(17) . . . . ?
O2 C14 C15 F1 60.9(2) . . . . ?
C8 C14 C15 F1 -61.8(2) . . . . ?
C13 C14 C15 F1 177.03(18) . . . . ?
O2 C14 C15 F2 -179.20(19) . . . . ?
C8 C14 C15 F2 58.1(2) . . . . ?
C13 C14 C15 F2 -63.1(2) . . . . ?
O2 C14 C15 F3 -59.2(2) . . . . ?
C8 C14 C15 F3 178.08(18) . . . . ?
C13 C14 C15 F3 56.9(2) . . . . ?
C11 C12 C16 C17 41.8(3) . . . . ?
C13 C12 C16 C17 -138.0(2) . . . . ?
C11 C12 C16 C21 -136.0(2) . . . . ?
C13 C12 C16 C21 44.1(3) . . . . ?
C21 C16 C17 C18 -0.2(3) . . . . ?
C12 C16 C17 C18 -178.1(2) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C19 C20 C21 C16 1.4(4) . . . . ?
C17 C16 C21 C20 -0.9(3) . . . . ?
C12 C16 C21 C20 177.0(2) . . . . ?
C12 C13 C22 C23 -64.5(3) . . . . ?
C14 C13 C22 C23 172.45(19) . . . . ?
C13 C22 C23 F6 -53.7(3) . . . . ?
C13 C22 C23 F5 -173.7(2) . . . . ?
C13 C22 C23 F4 67.8(3) . . . . ?
O1 C7 N1 C6 -176.2(2) . . . . ?
C8 C7 N1 C6 4.1(3) . . . . ?
O1 C7 N1 C10 4.1(3) . . . . ?
C8 C7 N1 C10 -175.6(2) . . . . ?
C5 C6 N1 C7 -4.0(3) . . . . ?
C1 C6 N1 C7 176.0(2) . . . . ?
C5 C6 N1 C10 175.7(2) . . . . ?
C1 C6 N1 C10 -4.4(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2O O1 0.89(3) 1.79(3) 2.580(2) 148(3) . yes

_refine_diff_density_max         0.243
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.050



