# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_ME
_database_code_depnum_ccdc_archive 'CCDC 1880719'
loop_
_audit_author_name
_audit_author_address
NA
;Central University of Tamil Nadu
India
;
_audit_update_record             
;
2018-11-22 deposited with the CCDC.	2022-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H19 F3 N2 O3'
_chemical_formula_sum            'C27 H19 F3 N2 O3'
_chemical_formula_weight         476.44

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   12.0771(4)
_cell_length_b                   19.0403(7)
_cell_length_c                   20.1521(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4634.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8424
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      21.68

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.106
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6676
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69301
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.139
_diffrn_reflns_theta_max         25.672
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4398
_reflns_number_gt                2399
_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       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'



_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)+(0.0521P)²+1.8133P] 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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4398
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1421
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_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 0.1483(2) 0.82257(14) 0.09372(13) 0.0415(7) Uani 1 1 d . . . . .
C2 C 0.0782(2) 0.79172(15) 0.04767(16) 0.0567(8) Uani 1 1 d . . . . .
H2 H 0.0035 0.7849 0.0569 0.068 Uiso 1 1 calc R U . . .
C3 C 0.1228(3) 0.77157(18) -0.01222(17) 0.0714(10) Uani 1 1 d . . . . .
H3 H 0.0774 0.7511 -0.0441 0.086 Uiso 1 1 calc R U . . .
C4 C 0.2335(3) 0.78120(18) -0.02580(17) 0.0710(10) Uani 1 1 d . . . . .
H4 H 0.2612 0.7681 -0.0671 0.085 Uiso 1 1 calc R U . . .
C5 C 0.3035(3) 0.80962(16) 0.02026(16) 0.0609(9) Uani 1 1 d . . . . .
H5 H 0.3785 0.8150 0.0112 0.073 Uiso 1 1 calc R U . . .
C6 C 0.2600(2) 0.83025(14) 0.08086(13) 0.0430(7) Uani 1 1 d . . . . .
C7 C 0.3161(2) 0.85958(14) 0.13913(13) 0.0408(7) Uani 1 1 d . . . . .
C8 C 0.22805(19) 0.88246(13) 0.18952(12) 0.0333(6) Uani 1 1 d . . . . .
C9 C 0.1217(2) 0.85176(14) 0.15944(13) 0.0386(6) Uani 1 1 d . . . . .
C10 C 0.2469(2) 0.85913(12) 0.26218(12) 0.0346(6) Uani 1 1 d . . . . .
H10 H 0.3231 0.8714 0.2742 0.041 Uiso 1 1 calc R U . . .
C11 C 0.1692(2) 0.90908(12) 0.30002(12) 0.0351(6) Uani 1 1 d . . . . .
H11 H 0.0955 0.8877 0.3022 0.042 Uiso 1 1 calc R U . . .
C12 C 0.21806(18) 0.96444(13) 0.19763(12) 0.0337(6) Uani 1 1 d . . . . .
C13 C 0.2076(2) 0.92463(15) 0.36926(14) 0.0464(7) Uani 1 1 d . . . . .
C14 C 0.2322(2) 0.78123(13) 0.27457(13) 0.0399(7) Uani 1 1 d . . . . .
C15 C 0.3210(3) 0.73737(15) 0.26465(17) 0.0606(9) Uani 1 1 d . . . . .
H15 H 0.3883 0.7561 0.2510 0.073 Uiso 1 1 calc R U . . .
C16 C 0.3118(3) 0.66583(17) 0.27463(19) 0.0775(11) Uani 1 1 d . . . . .
H16 H 0.3724 0.6370 0.2665 0.093 Uiso 1 1 calc R U . . .
C17 C 0.2147(3) 0.63687(17) 0.29630(18) 0.0680(10) Uani 1 1 d . . . . .
H17 H 0.2093 0.5888 0.3038 0.082 Uiso 1 1 calc R U . . .
C18 C 0.1258(3) 0.67993(16) 0.30668(16) 0.0626(9) Uani 1 1 d . . . . .
H18 H 0.0592 0.6609 0.3212 0.075 Uiso 1 1 calc R U . . .
C19 C 0.1339(2) 0.75158(15) 0.29583(14) 0.0488(7) Uani 1 1 d . . . . .
H19 H 0.0725 0.7801 0.3029 0.059 Uiso 1 1 calc R U . . .
C20 C 0.1650(2) 1.00479(14) 0.14202(13) 0.0397(6) Uani 1 1 d . . . . .
C21 C 0.0570(2) 1.00739(15) 0.12072(14) 0.0489(7) Uani 1 1 d . . . . .
H21 H 0.0027 0.9800 0.1408 0.059 Uiso 1 1 calc R U . . .
C22 C 0.0310(3) 1.05208(18) 0.06843(16) 0.0638(9) Uani 1 1 d . . . . .
H22 H -0.0416 1.0547 0.0533 0.077 Uiso 1 1 calc R U . . .
C23 C 0.1109(3) 1.09209(19) 0.03918(17) 0.0764(11) Uani 1 1 d . . . . .
H23 H 0.0919 1.1205 0.0034 0.092 Uiso 1 1 calc R U . . .
C24 C 0.2191(3) 1.09168(18) 0.06124(17) 0.0708(10) Uani 1 1 d . . . . .
H24 H 0.2730 1.1198 0.0417 0.085 Uiso 1 1 calc R U . . .
C25 C 0.2436(2) 1.04799(15) 0.11332(14) 0.0483(7) Uani 1 1 d . . . . .
C26 C 0.3362(2) 0.99713(13) 0.19929(14) 0.0394(6) Uani 1 1 d . . . . .
C27 C 0.4418(3) 1.08428(18) 0.1329(2) 0.0806(11) Uani 1 1 d . . . . .
H27A H 0.4261 1.1321 0.1447 0.121 Uiso 1 1 calc R U . . .
H27B H 0.4599 1.0817 0.0865 0.121 Uiso 1 1 calc R U . . .
H27C H 0.5032 1.0675 0.1586 0.121 Uiso 1 1 calc R U . . .
N1 N 0.34501(17) 1.04100(12) 0.14613(12) 0.0504(6) Uani 1 1 d . . . . .
N2 N 0.16206(18) 0.97389(11) 0.26137(10) 0.0366(5) Uani 1 1 d . . . . .
O1 O 0.41500(15) 0.86327(11) 0.14618(10) 0.0600(6) Uani 1 1 d . . . . .
O2 O 0.03162(14) 0.85229(10) 0.18556(9) 0.0503(5) Uani 1 1 d . . . . .
O3 O 0.40821(14) 0.98650(9) 0.24005(9) 0.0478(5) Uani 1 1 d . . . . .
F1 F 0.30460(14) 0.95553(11) 0.37336(9) 0.0756(6) Uani 1 1 d . . . . .
F2 F 0.13764(16) 0.96610(11) 0.40143(9) 0.0811(6) Uani 1 1 d . . . . .
F3 F 0.21393(19) 0.86636(10) 0.40546(9) 0.0889(7) Uani 1 1 d . . . . .
H2A H 0.089(2) 0.9836(13) 0.2540(13) 0.051(8) Uiso 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 C6 1.382(4) . ?
C1 C2 1.387(4) . ?
C1 C9 1.472(4) . ?
C2 C3 1.376(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.466(4) . ?
C7 O1 1.204(3) . ?
C7 C8 1.534(4) . ?
C8 C9 1.536(3) . ?
C8 C10 1.547(3) . ?
C8 C12 1.574(3) . ?
C9 O2 1.209(3) . ?
C10 C14 1.514(3) . ?
C10 C11 1.538(3) . ?
C10 H10 0.9800 . ?
C11 N2 1.462(3) . ?
C11 C13 1.500(4) . ?
C11 H11 0.9800 . ?
C12 N2 1.463(3) . ?
C12 C20 1.502(3) . ?
C12 C26 1.557(3) . ?
C13 F1 1.314(3) . ?
C13 F2 1.325(3) . ?
C13 F3 1.330(3) . ?
C14 C15 1.374(4) . ?
C14 C19 1.382(4) . ?
C15 C16 1.381(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.367(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.375(3) . ?
C20 C25 1.383(4) . ?
C21 C22 1.390(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.363(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(4) . ?
C24 H24 0.9300 . ?
C25 N1 1.398(3) . ?
C26 O3 1.214(3) . ?
C26 N1 1.363(3) . ?
C27 N1 1.455(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N2 H2A 0.92(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
C6 C1 C2 121.0(3) . . ?
C6 C1 C9 110.0(2) . . ?
C2 C1 C9 129.0(3) . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C1 C6 C5 120.3(3) . . ?
C1 C6 C7 110.0(2) . . ?
C5 C6 C7 129.7(3) . . ?
O1 C7 C6 125.1(3) . . ?
O1 C7 C8 126.4(2) . . ?
C6 C7 C8 108.5(2) . . ?
C7 C8 C9 102.2(2) . . ?
C7 C8 C10 116.3(2) . . ?
C9 C8 C10 112.8(2) . . ?
C7 C8 C12 113.8(2) . . ?
C9 C8 C12 110.75(19) . . ?
C10 C8 C12 101.40(19) . . ?
O2 C9 C1 126.3(2) . . ?
O2 C9 C8 125.3(2) . . ?
C1 C9 C8 108.5(2) . . ?
C14 C10 C11 116.9(2) . . ?
C14 C10 C8 114.8(2) . . ?
C11 C10 C8 101.66(18) . . ?
C14 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C8 C10 H10 107.6 . . ?
N2 C11 C13 110.3(2) . . ?
N2 C11 C10 107.09(19) . . ?
C13 C11 C10 113.3(2) . . ?
N2 C11 H11 108.7 . . ?
C13 C11 H11 108.7 . . ?
C10 C11 H11 108.7 . . ?
N2 C12 C20 113.27(19) . . ?
N2 C12 C26 110.8(2) . . ?
C20 C12 C26 101.7(2) . . ?
N2 C12 C8 104.39(19) . . ?
C20 C12 C8 117.6(2) . . ?
C26 C12 C8 109.18(19) . . ?
F1 C13 F2 105.7(2) . . ?
F1 C13 F3 106.7(2) . . ?
F2 C13 F3 105.4(2) . . ?
F1 C13 C11 115.0(2) . . ?
F2 C13 C11 112.1(2) . . ?
F3 C13 C11 111.3(2) . . ?
C15 C14 C19 117.8(3) . . ?
C15 C14 C10 118.7(2) . . ?
C19 C14 C10 123.5(2) . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 118.7(3) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 120.8(3) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C25 120.0(3) . . ?
C21 C20 C12 131.0(2) . . ?
C25 C20 C12 108.9(2) . . ?
C20 C21 C22 118.2(3) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 121.8(3) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 117.0(3) . . ?
C25 C24 H24 121.5 . . ?
C23 C24 H24 121.5 . . ?
C24 C25 C20 122.2(3) . . ?
C24 C25 N1 127.5(3) . . ?
C20 C25 N1 110.3(2) . . ?
O3 C26 N1 125.3(2) . . ?
O3 C26 C12 127.2(2) . . ?
N1 C26 C12 107.5(2) . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 N1 C25 111.2(2) . . ?
C26 N1 C27 123.7(2) . . ?
C25 N1 C27 124.2(2) . . ?
C11 N2 C12 109.67(19) . . ?
C11 N2 H2A 108.3(16) . . ?
C12 N2 H2A 109.2(17) . . ?

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 -2.5(4) . . . . ?
C9 C1 C2 C3 176.7(3) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C3 C4 C5 1.5(6) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C2 C1 C6 C5 2.5(4) . . . . ?
C9 C1 C6 C5 -176.8(3) . . . . ?
C2 C1 C6 C7 -176.0(2) . . . . ?
C9 C1 C6 C7 4.7(3) . . . . ?
C4 C5 C6 C1 -0.5(5) . . . . ?
C4 C5 C6 C7 177.7(3) . . . . ?
C1 C6 C7 O1 169.3(3) . . . . ?
C5 C6 C7 O1 -9.0(5) . . . . ?
C1 C6 C7 C8 -9.1(3) . . . . ?
C5 C6 C7 C8 172.5(3) . . . . ?
O1 C7 C8 C9 -169.1(3) . . . . ?
C6 C7 C8 C9 9.4(3) . . . . ?
O1 C7 C8 C10 -45.8(4) . . . . ?
C6 C7 C8 C10 132.7(2) . . . . ?
O1 C7 C8 C12 71.5(3) . . . . ?
C6 C7 C8 C12 -110.0(2) . . . . ?
C6 C1 C9 O2 -178.9(3) . . . . ?
C2 C1 C9 O2 1.8(5) . . . . ?
C6 C1 C9 C8 1.6(3) . . . . ?
C2 C1 C9 C8 -177.7(3) . . . . ?
C7 C8 C9 O2 173.8(3) . . . . ?
C10 C8 C9 O2 48.2(3) . . . . ?
C12 C8 C9 O2 -64.6(3) . . . . ?
C7 C8 C9 C1 -6.7(3) . . . . ?
C10 C8 C9 C1 -132.3(2) . . . . ?
C12 C8 C9 C1 114.8(2) . . . . ?
C7 C8 C10 C14 -70.3(3) . . . . ?
C9 C8 C10 C14 47.2(3) . . . . ?
C12 C8 C10 C14 165.7(2) . . . . ?
C7 C8 C10 C11 162.5(2) . . . . ?
C9 C8 C10 C11 -80.0(2) . . . . ?
C12 C8 C10 C11 38.5(2) . . . . ?
C14 C10 C11 N2 -155.3(2) . . . . ?
C8 C10 C11 N2 -29.5(2) . . . . ?
C14 C10 C11 C13 82.8(3) . . . . ?
C8 C10 C11 C13 -151.4(2) . . . . ?
C7 C8 C12 N2 -160.7(2) . . . . ?
C9 C8 C12 N2 84.8(2) . . . . ?
C10 C8 C12 N2 -35.1(2) . . . . ?
C7 C8 C12 C20 72.8(3) . . . . ?
C9 C8 C12 C20 -41.6(3) . . . . ?
C10 C8 C12 C20 -161.5(2) . . . . ?
C7 C8 C12 C26 -42.2(3) . . . . ?
C9 C8 C12 C26 -156.6(2) . . . . ?
C10 C8 C12 C26 83.5(2) . . . . ?
N2 C11 C13 F1 -59.0(3) . . . . ?
C10 C11 C13 F1 61.1(3) . . . . ?
N2 C11 C13 F2 61.8(3) . . . . ?
C10 C11 C13 F2 -178.2(2) . . . . ?
N2 C11 C13 F3 179.6(2) . . . . ?
C10 C11 C13 F3 -60.4(3) . . . . ?
C11 C10 C14 C15 -154.6(3) . . . . ?
C8 C10 C14 C15 86.4(3) . . . . ?
C11 C10 C14 C19 25.0(4) . . . . ?
C8 C10 C14 C19 -94.0(3) . . . . ?
C19 C14 C15 C16 1.0(5) . . . . ?
C10 C14 C15 C16 -179.4(3) . . . . ?
C14 C15 C16 C17 -1.7(5) . . . . ?
C15 C16 C17 C18 1.3(5) . . . . ?
C16 C17 C18 C19 -0.3(5) . . . . ?
C15 C14 C19 C18 0.0(4) . . . . ?
C10 C14 C19 C18 -179.6(3) . . . . ?
C17 C18 C19 C14 -0.3(5) . . . . ?
N2 C12 C20 C21 -51.9(4) . . . . ?
C26 C12 C20 C21 -170.8(3) . . . . ?
C8 C12 C20 C21 70.1(4) . . . . ?
N2 C12 C20 C25 123.8(2) . . . . ?
C26 C12 C20 C25 4.9(3) . . . . ?
C8 C12 C20 C25 -114.2(3) . . . . ?
C25 C20 C21 C22 2.5(4) . . . . ?
C12 C20 C21 C22 177.8(3) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C21 C22 C23 C24 -2.0(6) . . . . ?
C22 C23 C24 C25 1.3(6) . . . . ?
C23 C24 C25 C20 1.4(5) . . . . ?
C23 C24 C25 N1 -176.6(3) . . . . ?
C21 C20 C25 C24 -3.4(5) . . . . ?
C12 C20 C25 C24 -179.6(3) . . . . ?
C21 C20 C25 N1 175.0(3) . . . . ?
C12 C20 C25 N1 -1.2(3) . . . . ?
N2 C12 C26 O3 52.1(3) . . . . ?
C20 C12 C26 O3 172.7(3) . . . . ?
C8 C12 C26 O3 -62.4(3) . . . . ?
N2 C12 C26 N1 -127.6(2) . . . . ?
C20 C12 C26 N1 -7.0(3) . . . . ?
C8 C12 C26 N1 117.9(2) . . . . ?
O3 C26 N1 C25 -173.0(3) . . . . ?
C12 C26 N1 C25 6.8(3) . . . . ?
O3 C26 N1 C27 -3.2(5) . . . . ?
C12 C26 N1 C27 176.5(3) . . . . ?
C24 C25 N1 C26 174.6(3) . . . . ?
C20 C25 N1 C26 -3.7(3) . . . . ?
C24 C25 N1 C27 4.9(5) . . . . ?
C20 C25 N1 C27 -173.4(3) . . . . ?
C13 C11 N2 C12 131.2(2) . . . . ?
C10 C11 N2 C12 7.5(3) . . . . ?
C20 C12 N2 C11 146.5(2) . . . . ?
C26 C12 N2 C11 -100.0(2) . . . . ?
C8 C12 N2 C11 17.5(2) . . . . ?

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
C10 H10 O3 0.98 2.52 3.143(3) 121.6 .
C11 H11 O1 0.98 2.46 3.371(3) 154.6 8_556
N2 H2A O3 0.92(3) 2.18(3) 3.075(3) 164(2) 8_556

_refine_diff_density_max         0.253
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.048

