# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_SPA556
_database_code_depnum_ccdc_archive 'CCDC 2108696'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H19 N3, 2(F3 H C2 O2)'
_chemical_formula_sum            'C30 H21 F6 N3 O4'
_chemical_formula_weight         601.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0021 0.0012 '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 0.0044 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0047 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0134 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   48.835(10)
_cell_length_b                   6.9410(14)
_cell_length_c                   15.982(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.68(3)
_cell_angle_gamma                90
_cell_volume                     5380.6(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    74974
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      33.548

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             2464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   0.994
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.630
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25561
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.489
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7185
_reflns_number_gt                4610
_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       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_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)+(0.0853P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7185
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1525
_refine_ls_wR_factor_gt          0.1410
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_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
N1 N 0.57404(3) 0.6895(2) 0.49701(8) 0.0330(3) Uani 1 1 d . . . . .
N2 N 0.71819(3) 0.5826(3) 0.48819(10) 0.0523(5) Uani 1 1 d . . . . .
N3 N 0.77993(3) 0.6684(2) 0.81894(9) 0.0352(3) Uani 1 1 d . . . . .
C1 C 0.56712(3) 0.5612(3) 0.42761(9) 0.0319(4) Uani 1 1 d . . . . .
C2 C 0.57732(4) 0.3751(3) 0.42986(11) 0.0375(4) Uani 1 1 d . . . . .
H2 H 0.589128 0.332230 0.476824 0.045 Uiso 1 1 calc R U . . .
C3 C 0.57003(4) 0.2515(3) 0.36227(12) 0.0454(5) Uani 1 1 d . . . . .
H3A H 0.577128 0.125551 0.363351 0.055 Uiso 1 1 calc R U . . .
C4 C 0.55246(4) 0.3131(4) 0.29392(12) 0.0498(6) Uani 1 1 d . . . . .
H4 H 0.547451 0.228904 0.248655 0.060 Uiso 1 1 calc R U . . .
C5 C 0.54226(4) 0.4976(4) 0.29183(11) 0.0493(6) Uani 1 1 d . . . . .
H5 H 0.530233 0.538761 0.245052 0.059 Uiso 1 1 calc R U . . .
C6 C 0.54953(4) 0.6242(3) 0.35822(10) 0.0395(4) Uani 1 1 d . . . . .
H6 H 0.542638 0.750771 0.356222 0.047 Uiso 1 1 calc R U . . .
C7 C 0.55200(3) 0.7732(3) 0.53548(9) 0.0307(4) Uani 1 1 d . . . . .
C8 C 0.52910(3) 0.6640(3) 0.54881(10) 0.0371(4) Uani 1 1 d . . . . .
H8 H 0.528122 0.533818 0.532459 0.045 Uiso 1 1 calc R U . . .
C9 C 0.50770(4) 0.7460(3) 0.58611(11) 0.0449(5) Uani 1 1 d . . . . .
H9 H 0.492164 0.671577 0.594465 0.054 Uiso 1 1 calc R U . . .
C10 C 0.50906(4) 0.9357(3) 0.61099(12) 0.0487(5) Uani 1 1 d . . . . .
H10 H 0.494542 0.991019 0.636533 0.058 Uiso 1 1 calc R U . . .
C11 C 0.53181(4) 1.0443(3) 0.59824(12) 0.0467(5) Uani 1 1 d . . . . .
H11 H 0.532861 1.173487 0.615962 0.056 Uiso 1 1 calc R U . . .
C12 C 0.55320(4) 0.9652(3) 0.55957(11) 0.0385(4) Uani 1 1 d . . . . .
H12 H 0.568417 1.041401 0.549744 0.046 Uiso 1 1 calc R U . . .
C13 C 0.60132(3) 0.7016(2) 0.53532(10) 0.0292(3) Uani 1 1 d . . . . .
C14 C 0.62335(3) 0.6720(3) 0.48838(10) 0.0341(4) Uani 1 1 d . . . . .
H14 H 0.619803 0.649516 0.430127 0.041 Uiso 1 1 calc R U . . .
C15 C 0.65025(3) 0.6752(3) 0.52610(10) 0.0328(4) Uani 1 1 d . . . . .
H15 H 0.664726 0.654363 0.493213 0.039 Uiso 1 1 calc R U . . .
C16 C 0.65629(3) 0.7091(2) 0.61302(10) 0.0300(4) Uani 1 1 d . . . . .
C17 C 0.63385(3) 0.7453(3) 0.65837(10) 0.0327(4) Uani 1 1 d . . . . .
H17 H 0.637327 0.772778 0.716219 0.039 Uiso 1 1 calc R U . . .
C18 C 0.60701(3) 0.7421(3) 0.62137(10) 0.0316(4) Uani 1 1 d . . . . .
H18 H 0.592521 0.767020 0.653748 0.038 Uiso 1 1 calc R U . . .
C19 C 0.68322(3) 0.7028(2) 0.66107(9) 0.0303(4) Uani 1 1 d . . . . .
H19 H 0.683039 0.732117 0.718425 0.036 Uiso 1 1 calc R U . . .
C20 C 0.70866(3) 0.6631(2) 0.63998(9) 0.0289(3) Uani 1 1 d . . . . .
C21 C 0.71354(3) 0.6197(3) 0.55461(10) 0.0347(4) Uani 1 1 d . . . . .
C22 C 0.73338(3) 0.6616(2) 0.70269(9) 0.0277(3) Uani 1 1 d . . . . .
C23 C 0.75981(3) 0.6619(3) 0.67736(10) 0.0348(4) Uani 1 1 d . . . . .
H23 H 0.761992 0.658582 0.619709 0.042 Uiso 1 1 calc R U . . .
C24 C 0.78258(4) 0.6671(3) 0.73626(12) 0.0396(4) Uani 1 1 d . . . . .
H24 H 0.800269 0.669757 0.718527 0.048 Uiso 1 1 calc R U . . .
C25 C 0.75501(4) 0.6622(3) 0.84587(11) 0.0384(4) Uani 1 1 d . . . . .
H25 H 0.753568 0.659845 0.904005 0.046 Uiso 1 1 calc R U . . .
C26 C 0.73154(4) 0.6594(3) 0.78969(10) 0.0365(4) Uani 1 1 d . . . . .
H26 H 0.714157 0.655952 0.809506 0.044 Uiso 1 1 calc R U . . .
O1 O 0.79140(3) 0.5978(3) 1.03134(9) 0.0608(4) Uani 1 1 d . . . . .
O2 O 0.82206(2) 0.6785(2) 0.94419(7) 0.0406(3) Uani 1 1 d . . . . .
H2A H 0.808534 0.678214 0.907557 0.061 Uiso 1 1 calc R U . . .
F1 F 0.83438(3) 0.5367(2) 1.14985(8) 0.0796(5) Uani 1 1 d . . . . .
F2 F 0.83493(3) 0.8359(2) 1.12630(8) 0.0735(4) Uani 1 1 d . . . . .
F3 F 0.86208(2) 0.6496(2) 1.06972(7) 0.0719(5) Uani 1 1 d . . . . .
C27 C 0.81421(4) 0.6418(3) 1.01524(10) 0.0360(4) Uani 1 1 d . . . . .
C28 C 0.83679(4) 0.6630(3) 1.09031(10) 0.0413(4) Uani 1 1 d . . . . .
O3 O 0.84430(3) 0.7783(2) 0.77506(8) 0.0526(4) Uani 1 1 d . . . . .
O4 O 0.87001(2) 0.7252(2) 0.89882(7) 0.0409(3) Uani 1 1 d . . . . .
H4A H 0.855019 0.707602 0.917323 0.061 Uiso 1 1 calc R U . . .
F4 F 0.91438(2) 0.82355(19) 0.83561(7) 0.0532(3) Uani 1 1 d . . . . .
F5 F 0.89086(2) 0.92174(19) 0.72258(6) 0.0513(3) Uani 1 1 d . . . . .
F6 F 0.89839(3) 0.6196(2) 0.74174(9) 0.0701(4) Uani 1 1 d . . . . .
C29 C 0.86575(3) 0.7625(3) 0.81890(10) 0.0339(4) Uani 1 1 d . . . . .
C30 C 0.89290(4) 0.7828(3) 0.77969(11) 0.0398(4) 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
N1 C13 1.402(2) . ?
N1 C7 1.424(2) . ?
N1 C1 1.432(2) . ?
N2 C21 1.140(2) . ?
N3 C25 1.338(2) . ?
N3 C24 1.343(2) . ?
C1 C2 1.383(3) . ?
C1 C6 1.392(2) . ?
C2 C3 1.393(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.376(3) . ?
C3 H3A 0.9400 . ?
C4 C5 1.373(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C12 1.387(3) . ?
C7 C8 1.388(2) . ?
C8 C9 1.385(3) . ?
C8 H8 0.9400 . ?
C9 C10 1.375(3) . ?
C9 H9 0.9400 . ?
C10 C11 1.377(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.387(3) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C14 1.397(2) . ?
C13 C18 1.400(2) . ?
C14 C15 1.380(2) . ?
C14 H14 0.9400 . ?
C15 C16 1.406(2) . ?
C15 H15 0.9400 . ?
C16 C17 1.405(2) . ?
C16 C19 1.444(2) . ?
C17 C18 1.374(2) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.353(2) . ?
C19 H19 0.9400 . ?
C20 C21 1.444(2) . ?
C20 C22 1.477(2) . ?
C22 C23 1.397(2) . ?
C22 C26 1.404(2) . ?
C23 C24 1.371(2) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 C26 1.371(2) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
O1 C27 1.211(2) . ?
O2 C27 1.266(2) . ?
O2 H2A 0.8300 . ?
F1 C28 1.309(2) . ?
F2 C28 1.339(2) . ?
F3 C28 1.318(2) . ?
C27 C28 1.539(2) . ?
O3 C29 1.195(2) . ?
O4 C29 1.296(2) . ?
O4 H4A 0.8300 . ?
F4 C30 1.327(2) . ?
F5 C30 1.324(2) . ?
F6 C30 1.327(2) . ?
C29 C30 1.537(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
C13 N1 C7 120.96(13) . . ?
C13 N1 C1 120.14(14) . . ?
C7 N1 C1 117.76(12) . . ?
C25 N3 C24 120.78(14) . . ?
C2 C1 C6 120.08(16) . . ?
C2 C1 N1 120.57(14) . . ?
C6 C1 N1 119.34(17) . . ?
C1 C2 C3 119.73(17) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C5 C4 C3 120.00(18) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.73(18) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.21(19) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
C12 C7 C8 119.42(16) . . ?
C12 C7 N1 120.14(15) . . ?
C8 C7 N1 120.43(16) . . ?
C9 C8 C7 120.24(19) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.32(18) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.59(18) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.8(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 119.62(18) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C18 118.68(14) . . ?
C14 C13 N1 120.58(14) . . ?
C18 C13 N1 120.74(15) . . ?
C15 C14 C13 121.10(14) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 120.93(16) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 116.91(14) . . ?
C17 C16 C19 116.61(14) . . ?
C15 C16 C19 126.43(16) . . ?
C18 C17 C16 122.51(14) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C13 119.78(15) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C20 C19 C16 132.79(15) . . ?
C20 C19 H19 113.6 . . ?
C16 C19 H19 113.6 . . ?
C19 C20 C21 122.37(14) . . ?
C19 C20 C22 122.29(14) . . ?
C21 C20 C22 115.34(14) . . ?
N2 C21 C20 177.77(19) . . ?
C23 C22 C26 117.07(14) . . ?
C23 C22 C20 120.88(14) . . ?
C26 C22 C20 122.05(15) . . ?
C24 C23 C22 120.26(16) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
N3 C24 C23 120.82(16) . . ?
N3 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
N3 C25 C26 120.81(16) . . ?
N3 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C22 120.21(16) . . ?
C25 C26 H26 119.9 . . ?
C22 C26 H26 119.9 . . ?
C27 O2 H2A 109.5 . . ?
O1 C27 O2 128.54(16) . . ?
O1 C27 C28 116.84(15) . . ?
O2 C27 C28 114.58(15) . . ?
F1 C28 F3 107.48(17) . . ?
F1 C28 F2 105.77(16) . . ?
F3 C28 F2 106.42(17) . . ?
F1 C28 C27 112.70(16) . . ?
F3 C28 C27 113.93(14) . . ?
F2 C28 C27 110.03(16) . . ?
C29 O4 H4A 109.5 . . ?
O3 C29 O4 128.70(17) . . ?
O3 C29 C30 119.41(16) . . ?
O4 C29 C30 111.88(15) . . ?
F5 C30 F4 107.41(16) . . ?
F5 C30 F6 108.05(15) . . ?
F4 C30 F6 107.69(16) . . ?
F5 C30 C29 110.40(15) . . ?
F4 C30 C29 113.37(14) . . ?
F6 C30 C29 109.74(16) . . ?

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
C13 N1 C1 C2 44.4(2) . . . . ?
C7 N1 C1 C2 -123.51(17) . . . . ?
C13 N1 C1 C6 -136.84(17) . . . . ?
C7 N1 C1 C6 55.2(2) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
N1 C1 C2 C3 179.06(16) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C1 -0.7(3) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
N1 C1 C6 C5 -178.33(15) . . . . ?
C13 N1 C7 C12 53.2(2) . . . . ?
C1 N1 C7 C12 -138.99(16) . . . . ?
C13 N1 C7 C8 -127.14(17) . . . . ?
C1 N1 C7 C8 40.7(2) . . . . ?
C12 C7 C8 C9 -0.2(2) . . . . ?
N1 C7 C8 C9 -179.89(15) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C8 C7 C12 C11 1.4(2) . . . . ?
N1 C7 C12 C11 -178.94(15) . . . . ?
C10 C11 C12 C7 -1.7(3) . . . . ?
C7 N1 C13 C14 -161.10(16) . . . . ?
C1 N1 C13 C14 31.4(2) . . . . ?
C7 N1 C13 C18 19.4(3) . . . . ?
C1 N1 C13 C18 -148.17(16) . . . . ?
C18 C13 C14 C15 2.4(3) . . . . ?
N1 C13 C14 C15 -177.14(16) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C14 C15 C16 C17 -2.0(3) . . . . ?
C14 C15 C16 C19 175.35(17) . . . . ?
C15 C16 C17 C18 2.1(3) . . . . ?
C19 C16 C17 C18 -175.47(17) . . . . ?
C16 C17 C18 C13 0.0(3) . . . . ?
C14 C13 C18 C17 -2.3(3) . . . . ?
N1 C13 C18 C17 177.28(16) . . . . ?
C17 C16 C19 C20 176.21(18) . . . . ?
C15 C16 C19 C20 -1.1(3) . . . . ?
C16 C19 C20 C21 1.7(3) . . . . ?
C16 C19 C20 C22 -178.38(18) . . . . ?
C19 C20 C22 C23 -165.97(17) . . . . ?
C21 C20 C22 C23 13.9(2) . . . . ?
C19 C20 C22 C26 14.1(3) . . . . ?
C21 C20 C22 C26 -165.97(17) . . . . ?
C26 C22 C23 C24 -2.3(3) . . . . ?
C20 C22 C23 C24 177.77(16) . . . . ?
C25 N3 C24 C23 0.8(3) . . . . ?
C22 C23 C24 N3 1.2(3) . . . . ?
C24 N3 C25 C26 -1.7(3) . . . . ?
N3 C25 C26 C22 0.4(3) . . . . ?
C23 C22 C26 C25 1.5(3) . . . . ?
C20 C22 C26 C25 -178.57(16) . . . . ?
O1 C27 C28 F1 36.7(3) . . . . ?
O2 C27 C28 F1 -145.16(18) . . . . ?
O1 C27 C28 F3 159.5(2) . . . . ?
O2 C27 C28 F3 -22.4(3) . . . . ?
O1 C27 C28 F2 -81.1(2) . . . . ?
O2 C27 C28 F2 97.1(2) . . . . ?
O3 C29 C30 F5 39.2(2) . . . . ?
O4 C29 C30 F5 -142.04(16) . . . . ?
O3 C29 C30 F4 159.75(18) . . . . ?
O4 C29 C30 F4 -21.5(2) . . . . ?
O3 C29 C30 F6 -79.8(2) . . . . ?
O4 C29 C30 F6 98.97(18) . . . . ?

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 H2A N3 0.83 1.87 2.6991(19) 175.3 . yes
O4 H4A O2 0.83 1.73 2.5517(18) 173.3 . yes

_refine_diff_density_max         0.652
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.054

