# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_xxx
_database_code_depnum_ccdc_archive 'CCDC 2024815'
loop_
_audit_author_name
_audit_author_address
'Dr. Ruchir Kant'
;CSIR CDRI, Lucknow
India
;
_audit_update_record             
;
2020-08-23 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H15 F N2 O2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C18 H15 F N2 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         310.32
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   7.912(2)
_cell_length_b                   13.614(3)
_cell_length_c                   14.075(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.443(8)
_cell_angle_gamma                90
_cell_volume                     1485.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      28.30
_cell_special_details            
;
;

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ' SADABS-2016/2'
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_T_max  0.989

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?


_diffrn_reflns_number            22134
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         28.32
_reflns_number_total             3677
_reflns_number_gt                3093
_reflns_threshold_expression     >2sigma(I)

_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'


#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0264P)²+1.2216P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    Constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3677
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.051

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
F1 F Uani 0.80464(12) 0.76442(7) 0.76116(6) 1.000 0.0228(3) . .
O1 O Uani 0.85271(13) 0.85298(7) 0.56009(7) 1.000 0.0185(3) . .
O2 O Uani 0.46305(14) 0.77009(8) 0.50546(8) 1.000 0.0219(3) . .
N1 N Uani 0.85394(15) 0.68689(9) 0.56793(8) 1.000 0.0154(3) . .
N2 N Uani 0.76202(18) 0.25263(9) 0.79004(10) 1.000 0.0239(4) . .
C1 C Uani 0.66651(19) 0.94090(11) 0.75369(10) 1.000 0.0174(4) . .
C2 C Uani 0.5966(2) 1.03423(11) 0.76014(11) 1.000 0.0196(4) . .
C3 C Uani 0.46482(19) 1.06716(11) 0.68740(11) 1.000 0.0194(4) . .
C4 C Uani 0.39983(19) 1.00609(10) 0.60974(11) 1.000 0.0173(4) . .
C5 C Uani 0.46912(18) 0.91248(10) 0.60215(10) 1.000 0.0150(3) . .
C6 C Uani 0.60680(18) 0.87983(10) 0.67480(10) 1.000 0.0150(3) . .
C7 C Uani 0.39389(18) 0.84827(10) 0.51859(10) 1.000 0.0160(3) . .
C8 C Uani 0.23022(19) 0.88014(11) 0.45158(11) 1.000 0.0206(4) . .
C9 C Uani 0.69248(18) 0.78059(10) 0.67126(10) 1.000 0.0156(3) . .
C10 C Uani 0.80661(17) 0.77713(10) 0.59430(10) 1.000 0.0151(3) . .
C11 C Uani 0.96481(19) 0.68194(11) 0.49586(11) 1.000 0.0203(4) . .
C12 C Uani 0.83010(17) 0.59624(10) 0.61603(10) 1.000 0.0149(4) . .
C13 C Uani 0.71975(18) 0.52533(10) 0.56623(10) 1.000 0.0175(4) . .
C14 C Uani 0.70296(18) 0.43487(10) 0.60914(11) 1.000 0.0181(4) . .
C15 C Uani 0.79755(18) 0.41640(10) 0.70228(11) 1.000 0.0162(4) . .
C16 C Uani 0.90992(18) 0.48665(10) 0.75170(11) 1.000 0.0174(4) . .
C17 C Uani 0.92723(18) 0.57660(10) 0.70778(10) 1.000 0.0168(4) . .
C18 C Uani 0.77744(18) 0.32437(10) 0.74992(11) 1.000 0.0181(4) . .
H1 H Uiso 0.75470 0.91910 0.80300 1.000 0.0210 calc R
H2 H Uiso 0.63860 1.07420 0.81320 1.000 0.0240 calc R
H3 H Uiso 0.41990 1.12990 0.69050 1.000 0.0230 calc R
H4 H Uiso 0.30880 1.02770 0.56200 1.000 0.0210 calc R
H8A H Uiso 0.19930 0.83260 0.40070 1.000 0.0310 calc R
H8B H Uiso 0.24790 0.94290 0.42400 1.000 0.0310 calc R
H8C H Uiso 0.13920 0.88520 0.48740 1.000 0.0310 calc R
H9 H Uiso 0.60500 0.72870 0.65880 1.000 0.0190 calc R
H11A H Uiso 0.92790 0.73020 0.44630 1.000 0.0300 calc R
H11B H Uiso 0.95690 0.61770 0.46720 1.000 0.0300 calc R
H11C H Uiso 1.08210 0.69470 0.52690 1.000 0.0300 calc R
H13 H Uiso 0.65740 0.53860 0.50430 1.000 0.0210 calc R
H14 H Uiso 0.62970 0.38720 0.57630 1.000 0.0220 calc R
H16 H Uiso 0.97280 0.47350 0.81350 1.000 0.0210 calc R
H17 H Uiso 1.00350 0.62350 0.73960 1.000 0.0200 calc R


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C9 1.4112(17) . . yes
O1 C10 1.2251(17) . . yes
O2 C7 1.2274(18) . . yes
N1 C10 1.3574(19) . . yes
N1 C11 1.468(2) . . yes
N1 C12 1.4379(19) . . yes
N2 C18 1.1467(19) . . yes
C1 C2 1.396(2) . . no
C1 C6 1.393(2) . . no
C2 C3 1.383(2) . . no
C3 C4 1.388(2) . . no
C4 C5 1.400(2) . . no
C5 C6 1.410(2) . . no
C5 C7 1.491(2) . . no
C6 C9 1.517(2) . . no
C7 C8 1.507(2) . . no
C9 C10 1.542(2) . . no
C12 C13 1.394(2) . . no
C12 C17 1.391(2) . . no
C13 C14 1.390(2) . . no
C14 C15 1.397(2) . . no
C15 C16 1.394(2) . . no
C15 C18 1.445(2) . . no
C16 C17 1.391(2) . . no
C1 H1 0.9300 . . no
C2 H2 0.9300 . . no
C3 H3 0.9300 . . no
C4 H4 0.9300 . . no
C8 H8A 0.9600 . . no
C8 H8B 0.9600 . . no
C8 H8C 0.9600 . . no
C9 H9 0.9800 . . no
C11 H11A 0.9600 . . no
C11 H11B 0.9600 . . no
C11 H11C 0.9600 . . no
C13 H13 0.9300 . . no
C14 H14 0.9300 . . no
C16 H16 0.9300 . . no
C17 H17 0.9300 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 N1 C11 117.74(12) . . . yes
C10 N1 C12 125.38(12) . . . yes
C11 N1 C12 115.98(11) . . . yes
C2 C1 C6 121.28(13) . . . no
C1 C2 C3 119.81(14) . . . no
C2 C3 C4 119.72(14) . . . no
C3 C4 C5 121.05(14) . . . no
C4 C5 C6 119.32(13) . . . no
C4 C5 C7 119.52(13) . . . no
C6 C5 C7 121.15(12) . . . no
C1 C6 C5 118.76(13) . . . no
C1 C6 C9 118.35(13) . . . no
C5 C6 C9 122.89(12) . . . no
O2 C7 C5 120.46(13) . . . yes
O2 C7 C8 120.59(13) . . . yes
C5 C7 C8 118.94(12) . . . no
F1 C9 C6 108.37(11) . . . yes
F1 C9 C10 105.86(11) . . . yes
C6 C9 C10 112.21(11) . . . no
O1 C10 N1 122.39(13) . . . yes
O1 C10 C9 120.78(12) . . . yes
N1 C10 C9 116.83(12) . . . yes
N1 C12 C13 119.03(12) . . . yes
N1 C12 C17 120.13(12) . . . yes
C13 C12 C17 120.61(13) . . . no
C12 C13 C14 119.98(13) . . . no
C13 C14 C15 119.19(13) . . . no
C14 C15 C16 120.96(13) . . . no
C14 C15 C18 120.25(13) . . . no
C16 C15 C18 118.78(13) . . . no
C15 C16 C17 119.44(14) . . . no
C12 C17 C16 119.79(13) . . . no
N2 C18 C15 178.18(16) . . . yes
C2 C1 H1 119.00 . . . no
C6 C1 H1 119.00 . . . no
C1 C2 H2 120.00 . . . no
C3 C2 H2 120.00 . . . no
C2 C3 H3 120.00 . . . no
C4 C3 H3 120.00 . . . no
C3 C4 H4 119.00 . . . no
C5 C4 H4 119.00 . . . no
C7 C8 H8A 109.00 . . . no
C7 C8 H8B 109.00 . . . no
C7 C8 H8C 109.00 . . . no
H8A C8 H8B 110.00 . . . no
H8A C8 H8C 109.00 . . . no
H8B C8 H8C 109.00 . . . no
F1 C9 H9 110.00 . . . no
C6 C9 H9 110.00 . . . no
C10 C9 H9 110.00 . . . no
N1 C11 H11A 109.00 . . . no
N1 C11 H11B 110.00 . . . no
N1 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 110.00 . . . no
H11B C11 H11C 109.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
C13 C14 H14 120.00 . . . no
C15 C14 H14 120.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 120.00 . . . no
C12 C17 H17 120.00 . . . no
C16 C17 H17 120.00 . . . no

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
C11 N1 C12 C17 98.64(15) . . . . no
C11 N1 C10 O1 0.2(2) . . . . no
C12 N1 C10 O1 168.82(13) . . . . no
C11 N1 C10 C9 -179.08(12) . . . . no
C12 N1 C10 C9 -10.43(19) . . . . no
C10 N1 C12 C13 115.25(16) . . . . no
C11 N1 C12 C13 -75.92(16) . . . . no
C10 N1 C12 C17 -70.19(19) . . . . no
C2 C1 C6 C5 -2.2(2) . . . . no
C2 C1 C6 C9 178.22(14) . . . . no
C6 C1 C2 C3 0.4(2) . . . . no
C1 C2 C3 C4 1.7(2) . . . . no
C2 C3 C4 C5 -2.0(2) . . . . no
C3 C4 C5 C7 178.93(14) . . . . no
C3 C4 C5 C6 0.2(2) . . . . no
C4 C5 C6 C1 1.9(2) . . . . no
C4 C5 C6 C9 -178.51(13) . . . . no
C7 C5 C6 C1 -176.86(13) . . . . no
C7 C5 C6 C9 2.8(2) . . . . no
C4 C5 C7 O2 172.86(14) . . . . no
C4 C5 C7 C8 -8.1(2) . . . . no
C6 C5 C7 O2 -8.4(2) . . . . no
C6 C5 C7 C8 170.61(13) . . . . no
C1 C6 C9 C10 -107.53(15) . . . . no
C5 C6 C9 F1 -170.62(13) . . . . no
C5 C6 C9 C10 72.85(17) . . . . no
C1 C6 C9 F1 9.00(18) . . . . no
F1 C9 C10 O1 -101.22(14) . . . . no
C6 C9 C10 O1 16.81(18) . . . . no
C6 C9 C10 N1 -163.94(12) . . . . no
F1 C9 C10 N1 78.04(14) . . . . no
N1 C12 C13 C14 176.05(13) . . . . no
C17 C12 C13 C14 1.5(2) . . . . no
N1 C12 C17 C16 -176.65(13) . . . . no
C13 C12 C17 C16 -2.2(2) . . . . no
C12 C13 C14 C15 0.1(2) . . . . no
C13 C14 C15 C16 -1.0(2) . . . . no
C13 C14 C15 C18 177.65(13) . . . . no
C14 C15 C16 C17 0.4(2) . . . . no
C18 C15 C16 C17 -178.32(13) . . . . no
C15 C16 C17 C12 1.2(2) . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
F1 O1 3.1677(16) . . no
F1 N1 3.0140(17) . . no
F1 C12 3.1014(19) . . no
F1 C17 2.8866(19) . . no
F1 H1 2.2400 . . no
F1 H17 2.5400 . . no
F1 H3 2.7300 . 2_646 no
F1 H11A 2.6000 . 4_565 no
O1 F1 3.1677(16) . . no
O1 O2 3.2294(18) . . no
O1 C5 3.306(2) . . no
O1 C4 3.390(2) . 3_676 no
O2 O1 3.2294(18) . . no
O2 C9 2.6609(19) . . no
O2 C10 2.7592(19) . . no
O2 N1 3.2469(19) . . no
O2 C14 3.357(2) . 3_666 no
O1 H8B 2.9100 . 3_676 no
O1 H8C 2.7000 . 1_655 no
O1 H11A 2.4700 . . no
O1 H11C 2.9100 . . no
O1 H16 2.6100 . 2_756 no
O1 H4 2.5200 . 3_676 no
O2 H9 2.3000 . . no
O2 H14 2.4700 . 3_666 no
N1 F1 3.0140(17) . . no
N1 O2 3.2469(19) . . no
N2 C2 3.242(2) . 1_545 no
N2 C17 3.429(2) . 2_746 no
N2 C5 3.389(2) . 2_646 no
N2 C7 3.434(2) . 2_646 no
N2 H2 2.6600 . 1_545 no
N2 H11C 2.7400 . 2_746 no
N2 H17 2.6500 . 2_746 no
C1 C16 3.424(2) . 2_756 no
C2 N2 3.242(2) . 1_565 no
C2 C14 3.544(2) . 2_656 no
C3 C7 3.503(2) . 3_676 no
C3 C15 3.495(2) . 2_656 no
C3 C16 3.426(2) . 2_656 no
C3 C8 3.469(2) . 3_676 no
C4 C8 3.566(2) . 3_676 no
C4 C7 3.321(2) . 3_676 no
C4 C16 3.432(2) . 2_656 no
C4 O1 3.390(2) . 3_676 no
C4 C15 3.545(2) . 2_656 no
C4 C5 3.525(2) . 3_676 no
C5 O1 3.306(2) . . no
C5 N2 3.389(2) . 2_656 no
C5 C4 3.525(2) . 3_676 no
C5 C18 3.345(2) . 2_656 no
C6 C18 3.495(2) . 2_656 no
C7 C10 3.370(2) . . no
C7 C4 3.321(2) . 3_676 no
C7 N2 3.434(2) . 2_656 no
C7 C3 3.503(2) . 3_676 no
C8 C3 3.469(2) . 3_676 no
C8 C4 3.566(2) . 3_676 no
C8 C11 3.549(2) . 1_455 no
C9 C17 3.324(2) . . no
C9 O2 2.6609(19) . . no
C10 C7 3.370(2) . . no
C10 O2 2.7592(19) . . no
C11 C8 3.549(2) . 1_655 no
C12 F1 3.1014(19) . . no
C14 C2 3.544(2) . 2_646 no
C14 O2 3.357(2) . 3_666 no
C15 C4 3.545(2) . 2_646 no
C15 C3 3.495(2) . 2_646 no
C16 C4 3.432(2) . 2_646 no
C16 C1 3.424(2) . 2_746 no
C16 C3 3.426(2) . 2_646 no
C17 C9 3.324(2) . . no
C17 F1 2.8866(19) . . no
C17 N2 3.429(2) . 2_756 no
C18 C5 3.345(2) . 2_646 no
C18 C6 3.495(2) . 2_646 no
C2 H8B 3.1000 . 3_676 no
C3 H8B 3.0100 . 3_676 no
C4 H8B 3.0000 . 3_676 no
C4 H8B 2.7900 . . no
C4 H8C 2.9200 . . no
C5 H8B 3.0600 . 3_676 no
C7 H9 2.8300 . . no
C8 H11C 3.0600 . 1_455 no
C8 H4 2.5400 . . no
C9 H3 3.0800 . 2_646 no
C12 H9 2.6900 . . no
C13 H13 3.0800 . 3_666 no
C13 H11B 2.8400 . . no
C14 H13 3.0000 . 3_666 no
C16 H1 3.0500 . 2_746 no
C18 H8A 3.0400 . 3_666 no
H1 F1 2.2400 . . no
H1 C16 3.0500 . 2_756 no
H1 H11B 2.5900 . 4_565 no
H2 N2 2.6600 . 1_565 no
H3 F1 2.7300 . 2_656 no
H3 C9 3.0800 . 2_656 no
H3 H9 2.5500 . 2_656 no
H4 C8 2.5400 . . no
H4 H8B 2.2300 . . no
H4 H8C 2.4700 . . no
H4 O1 2.5200 . 3_676 no
H8A C18 3.0400 . 3_666 no
H8A H17 2.5500 . 4_464 no
H8B C4 2.7900 . . no
H8B H4 2.2300 . . no
H8B O1 2.9100 . 3_676 no
H8B C2 3.1000 . 3_676 no
H8B C3 3.0100 . 3_676 no
H8B C4 3.0000 . 3_676 no
H8B C5 3.0600 . 3_676 no
H8C O1 2.7000 . 1_455 no
H8C C4 2.9200 . . no
H8C H4 2.4700 . . no
H9 O2 2.3000 . . no
H9 C7 2.8300 . . no
H9 C12 2.6900 . . no
H9 H3 2.5500 . 2_646 no
H11A O1 2.4700 . . no
H11A F1 2.6000 . 4_564 no
H11B C13 2.8400 . . no
H11B H1 2.5900 . 4_564 no
H11C O1 2.9100 . . no
H11C C8 3.0600 . 1_655 no
H11C N2 2.7400 . 2_756 no
H13 C13 3.0800 . 3_666 no
H13 C14 3.0000 . 3_666 no
H13 H14 2.5400 . 3_666 no
H14 O2 2.4700 . 3_666 no
H14 H13 2.5400 . 3_666 no
H16 O1 2.6100 . 2_746 no
H17 F1 2.5400 . . no
H17 N2 2.6500 . 2_756 no
H17 H8A 2.5500 . 4_665 no

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
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C1 H1 F1 0.9300 2.2400 2.6329(19) 104.00 . yes
C4 H4 O1 0.9300 2.5200 3.390(2) 156.00 3_676 yes
C9 H9 O2 0.9800 2.3000 2.6609(19) 101.00 . yes
C14 H14 O2 0.9300 2.4700 3.357(2) 159.00 3_666 yes
C17 H17 F1 0.9300 2.5400 2.8866(19) 103.00 . yes



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#                         END of data
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