# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1940141'
loop_
_audit_author_name
_audit_author_address
'Dr. Ruchir Kant'
;CSIR CDRI, Lucknow
India
;
_audit_update_record             
;
2019-07-12 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H12 Br F N2 O3'
# 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            'C15 H12 Br F N2 O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         367.17
_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'
Br Br -0.2901 2.4595 '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                   15.548(5)
_cell_length_b                   24.427(7)
_cell_length_c                   8.266(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.708(5)
_cell_angle_gamma                90
_cell_volume                     3138.0(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2784
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      25.4
_cell_special_details            
;
;

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.100
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    2.643
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_T_max  0.778

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      293(2)
_diffrn_source_power             0.0
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   MicroMax003_Mo
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Fiber
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'


_diffrn_reflns_number            20516
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         25.36
_reflns_number_total             5599
_reflns_number_gt                2836
_reflns_threshold_expression     >2sigma(I)

_diffrn_reflns_theta_full        25.36
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'




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

# 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)+(0.0541P)²+1.1531P] 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         5599
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1405
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.055

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

# 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
Br1 Br Uani 0.73215(6) 0.49110(3) 0.52094(9) 1.000 0.1325(4) . .
F3 F Uani 0.53992(18) 0.42013(9) -0.1132(3) 1.000 0.0688(10) . .
O1 O Uani 0.5044(2) 0.31002(16) -0.3556(4) 1.000 0.0885(17) . .
O2 O Uani 0.4561(3) 0.39144(16) -0.3635(5) 1.000 0.0905(17) . .
O3 O Uani 0.4021(2) 0.31689(16) -0.0725(4) 1.000 0.0934(16) . .
N1 N Uani 0.4945(3) 0.35474(18) -0.2986(5) 1.000 0.0580(17) . .
N2 N Uani 0.4663(2) 0.35721(15) 0.1425(4) 1.000 0.0570(14) . .
C1 C Uani 0.6238(4) 0.2853(2) -0.0423(6) 1.000 0.069(2) . .
C2 C Uani 0.7036(5) 0.2594(3) -0.0358(8) 1.000 0.097(3) . .
C3 C Uani 0.7731(5) 0.2856(4) -0.0955(11) 1.000 0.115(4) . .
C4 C Uani 0.7664(4) 0.3362(4) -0.1617(9) 1.000 0.109(4) . .
C5 C Uani 0.6879(3) 0.3621(2) -0.1669(6) 1.000 0.074(2) . .
C6 C Uani 0.6166(3) 0.33674(18) -0.1084(5) 1.000 0.0490(17) . .
C7 C Uani 0.5322(3) 0.36464(16) -0.1231(5) 1.000 0.0473(17) . .
C8 C Uani 0.4596(3) 0.34437(19) -0.0130(6) 1.000 0.0580(17) . .
C9 C Uani 0.3993(3) 0.3364(3) 0.2490(6) 1.000 0.096(3) . .
C10 C Uani 0.5331(3) 0.38947(19) 0.2232(5) 1.000 0.0497(17) . .
C11 C Uani 0.5212(4) 0.4446(2) 0.2442(6) 1.000 0.073(2) . .
C12 C Uani 0.5808(4) 0.4746(2) 0.3314(7) 1.000 0.085(3) . .
C13 C Uani 0.6508(4) 0.4496(2) 0.3974(6) 1.000 0.071(2) . .
C14 C Uani 0.6644(3) 0.3949(2) 0.3771(6) 1.000 0.0665(19) . .
C15 C Uani 0.6039(3) 0.36493(19) 0.2896(6) 1.000 0.0575(17) . .
Br2 Br Uani 0.27933(5) 0.02519(3) 0.46960(9) 1.000 0.1076(3) . .
F4 F Uani 0.0536(2) 0.07012(10) 1.0670(3) 1.000 0.0767(11) . .
O4 O Uani -0.0070(2) 0.18196(19) 1.2758(5) 1.000 0.0911(17) . .
O5 O Uani -0.0309(3) 0.09665(19) 1.3057(5) 1.000 0.1018(19) . .
O6 O Uani -0.1129(2) 0.15150(18) 0.9923(4) 1.000 0.0933(16) . .
N3 N Uani -0.0052(2) 0.1355(2) 1.2318(5) 1.000 0.0667(19) . .
N4 N Uani -0.0367(3) 0.11734(19) 0.7892(5) 1.000 0.0746(19) . .
C16 C Uani 0.0978(3) 0.21043(19) 0.9659(6) 1.000 0.065(2) . .
C17 C Uani 0.1665(5) 0.2431(2) 0.9428(8) 1.000 0.096(3) . .
C18 C Uani 0.2449(5) 0.2269(4) 0.9967(10) 1.000 0.112(4) . .
C19 C Uani 0.2577(4) 0.1778(4) 1.0735(8) 1.000 0.102(3) . .
C20 C Uani 0.1870(3) 0.1432(2) 1.0944(6) 1.000 0.071(2) . .
C21 C Uani 0.1070(3) 0.15970(17) 1.0387(5) 1.000 0.0459(17) . .
C22 C Uani 0.0307(3) 0.12443(18) 1.0616(5) 1.000 0.0516(17) . .
C23 C Uani -0.0474(3) 0.1322(2) 0.9417(6) 1.000 0.0620(17) . .
C24 C Uani -0.1113(4) 0.1245(4) 0.6755(8) 1.000 0.156(4) . .
C25 C Uani 0.0405(3) 0.0952(2) 0.7207(5) 1.000 0.0591(19) . .
C26 C Uani 0.0966(3) 0.1300(2) 0.6476(6) 1.000 0.0633(19) . .
C27 C Uani 0.1684(3) 0.1095(2) 0.5721(6) 1.000 0.0634(19) . .
C28 C Uani 0.1813(3) 0.0544(2) 0.5720(6) 1.000 0.0659(19) . .
C29 C Uani 0.1261(4) 0.0193(2) 0.6437(7) 1.000 0.080(2) . .
C30 C Uani 0.0550(4) 0.0402(2) 0.7168(6) 1.000 0.078(2) . .
H1 H Uiso 0.57570 0.26780 -0.00230 1.000 0.0830 calc R
H2 H Uiso 0.70930 0.22470 0.00890 1.000 0.1160 calc R
H3 H Uiso 0.82640 0.26830 -0.09070 1.000 0.1370 calc R
H4 H Uiso 0.81440 0.35320 -0.20330 1.000 0.1310 calc R
H5 H Uiso 0.68320 0.39710 -0.21050 1.000 0.0880 calc R
H9A H Uiso 0.34870 0.32720 0.18510 1.000 0.1430 calc R
H9B H Uiso 0.38530 0.36410 0.32640 1.000 0.1430 calc R
H9C H Uiso 0.42010 0.30440 0.30490 1.000 0.1430 calc R
H11 H Uiso 0.47260 0.46160 0.19920 1.000 0.0880 calc R
H12 H Uiso 0.57310 0.51210 0.34510 1.000 0.1020 calc R
H14 H Uiso 0.71340 0.37820 0.42130 1.000 0.0800 calc R
H15 H Uiso 0.61180 0.32750 0.27600 1.000 0.0690 calc R
H16 H Uiso 0.04330 0.22230 0.93210 1.000 0.0780 calc R
H17 H Uiso 0.15970 0.27650 0.89000 1.000 0.1150 calc R
H18 H Uiso 0.29180 0.24970 0.98140 1.000 0.1350 calc R
H19 H Uiso 0.31230 0.16750 1.11110 1.000 0.1230 calc R
H20 H Uiso 0.19410 0.10950 1.14540 1.000 0.0850 calc R
H24A H Uiso -0.14310 0.09090 0.66780 1.000 0.2350 calc R
H24B H Uiso -0.09130 0.13430 0.57060 1.000 0.2350 calc R
H24C H Uiso -0.14790 0.15300 0.71440 1.000 0.2350 calc R
H26 H Uiso 0.08640 0.16750 0.64850 1.000 0.0760 calc R
H27 H Uiso 0.20680 0.13290 0.52270 1.000 0.0760 calc R
H29 H Uiso 0.13640 -0.01820 0.64330 1.000 0.0960 calc R
H30 H Uiso 0.01630 0.01650 0.76430 1.000 0.0930 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
Br1 C13 1.896(6) . . yes
Br2 C28 1.904(5) . . yes
F3 C7 1.363(5) . . yes
F4 C22 1.374(5) . . yes
O1 N1 1.201(6) . . yes
O2 N1 1.195(6) . . yes
O3 C8 1.211(6) . . yes
O4 N3 1.192(7) . . yes
O5 N3 1.203(6) . . yes
O6 C23 1.208(6) . . yes
N1 C7 1.567(6) . . yes
N2 C10 1.450(6) . . yes
N2 C8 1.324(6) . . yes
N2 C9 1.474(6) . . yes
N3 C22 1.553(6) . . yes
N4 C24 1.481(8) . . yes
N4 C25 1.447(7) . . yes
N4 C23 1.327(6) . . yes
C1 C2 1.392(10) . . no
C1 C6 1.373(7) . . no
C2 C3 1.361(11) . . no
C3 C4 1.355(13) . . no
C4 C5 1.374(9) . . no
C5 C6 1.371(7) . . no
C6 C7 1.480(6) . . no
C7 C8 1.552(7) . . no
C10 C11 1.371(7) . . no
C10 C15 1.355(7) . . no
C11 C12 1.370(8) . . no
C12 C13 1.349(8) . . no
C13 C14 1.364(7) . . no
C14 C15 1.380(7) . . no
C1 H1 0.9300 . . no
C2 H2 0.9300 . . no
C3 H3 0.9300 . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . no
C9 H9C 0.9600 . . no
C9 H9B 0.9600 . . no
C9 H9A 0.9600 . . no
C11 H11 0.9300 . . no
C12 H12 0.9300 . . no
C14 H14 0.9300 . . no
C15 H15 0.9300 . . no
C16 C17 1.351(8) . . no
C16 C21 1.383(6) . . no
C17 C18 1.345(11) . . no
C18 C19 1.369(13) . . no
C19 C20 1.401(9) . . no
C20 C21 1.374(7) . . no
C21 C22 1.483(6) . . no
C22 C23 1.556(7) . . no
C25 C26 1.371(7) . . no
C25 C30 1.363(7) . . no
C26 C27 1.389(7) . . no
C27 C28 1.361(7) . . no
C28 C29 1.361(7) . . no
C29 C30 1.374(8) . . no
C16 H16 0.9300 . . no
C17 H17 0.9300 . . no
C18 H18 0.9300 . . no
C19 H19 0.9300 . . no
C20 H20 0.9300 . . no
C24 H24A 0.9600 . . no
C24 H24B 0.9600 . . no
C24 H24C 0.9600 . . no
C26 H26 0.9300 . . no
C27 H27 0.9300 . . no
C29 H29 0.9300 . . no
C30 H30 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
O1 N1 O2 125.0(4) . . . yes
O1 N1 C7 117.0(4) . . . yes
O2 N1 C7 117.9(4) . . . yes
C8 N2 C9 117.5(4) . . . yes
C8 N2 C10 127.6(4) . . . yes
C9 N2 C10 115.0(3) . . . yes
O5 N3 C22 117.2(4) . . . yes
O4 N3 O5 125.8(4) . . . yes
O4 N3 C22 117.0(4) . . . yes
C23 N4 C24 116.9(5) . . . yes
C23 N4 C25 127.1(4) . . . yes
C24 N4 C25 116.0(4) . . . yes
C2 C1 C6 119.5(5) . . . no
C1 C2 C3 119.2(7) . . . no
C2 C3 C4 121.6(7) . . . no
C3 C4 C5 119.4(7) . . . no
C4 C5 C6 120.5(5) . . . no
C1 C6 C7 121.0(4) . . . no
C5 C6 C7 119.2(4) . . . no
C1 C6 C5 119.8(5) . . . no
N1 C7 C6 108.1(3) . . . yes
N1 C7 C8 103.6(4) . . . yes
F3 C7 N1 103.8(3) . . . yes
F3 C7 C6 112.1(4) . . . yes
F3 C7 C8 110.3(3) . . . yes
C6 C7 C8 117.6(4) . . . no
O3 C8 C7 118.7(4) . . . yes
O3 C8 N2 124.2(4) . . . yes
N2 C8 C7 117.1(4) . . . yes
C11 C10 C15 119.6(5) . . . no
N2 C10 C11 119.6(4) . . . yes
N2 C10 C15 120.5(4) . . . yes
C10 C11 C12 120.0(5) . . . no
C11 C12 C13 119.7(5) . . . no
Br1 C13 C12 119.6(4) . . . yes
C12 C13 C14 121.3(5) . . . no
Br1 C13 C14 119.1(4) . . . yes
C13 C14 C15 118.6(5) . . . no
C10 C15 C14 120.7(4) . . . no
C6 C1 H1 120.00 . . . no
C2 C1 H1 120.00 . . . no
C1 C2 H2 120.00 . . . no
C3 C2 H2 120.00 . . . no
C2 C3 H3 119.00 . . . no
C4 C3 H3 119.00 . . . no
C5 C4 H4 120.00 . . . no
C3 C4 H4 120.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
H9B C9 H9C 109.00 . . . no
N2 C9 H9B 109.00 . . . no
N2 C9 H9A 110.00 . . . no
H9A C9 H9C 109.00 . . . no
N2 C9 H9C 110.00 . . . no
H9A C9 H9B 109.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C13 C12 H12 120.00 . . . no
C11 C12 H12 120.00 . . . no
C13 C14 H14 121.00 . . . no
C15 C14 H14 121.00 . . . no
C14 C15 H15 120.00 . . . no
C10 C15 H15 120.00 . . . no
C17 C16 C21 121.2(5) . . . no
C16 C17 C18 119.5(6) . . . no
C17 C18 C19 122.0(7) . . . no
C18 C19 C20 118.8(6) . . . no
C19 C20 C21 119.2(5) . . . no
C16 C21 C20 119.3(4) . . . no
C16 C21 C22 120.2(4) . . . no
C20 C21 C22 120.4(4) . . . no
F4 C22 N3 103.8(3) . . . yes
F4 C22 C21 111.0(4) . . . yes
F4 C22 C23 109.6(4) . . . yes
N3 C22 C21 109.0(3) . . . yes
N3 C22 C23 105.1(3) . . . yes
C21 C22 C23 117.4(4) . . . no
O6 C23 N4 124.5(5) . . . yes
O6 C23 C22 118.5(4) . . . yes
N4 C23 C22 117.0(4) . . . yes
N4 C25 C26 119.1(4) . . . yes
N4 C25 C30 121.2(5) . . . yes
C26 C25 C30 119.5(5) . . . no
C25 C26 C27 120.3(5) . . . no
C26 C27 C28 118.5(4) . . . no
Br2 C28 C27 119.4(4) . . . yes
Br2 C28 C29 118.8(4) . . . yes
C27 C28 C29 121.9(5) . . . no
C28 C29 C30 118.9(5) . . . no
C25 C30 C29 120.8(5) . . . no
C17 C16 H16 119.00 . . . no
C21 C16 H16 119.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C17 C18 H18 119.00 . . . no
C19 C18 H18 119.00 . . . no
C18 C19 H19 121.00 . . . no
C20 C19 H19 120.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
N4 C24 H24A 109.00 . . . no
N4 C24 H24B 110.00 . . . no
N4 C24 H24C 109.00 . . . no
H24A C24 H24B 109.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
C25 C26 H26 120.00 . . . no
C27 C26 H26 120.00 . . . no
C26 C27 H27 121.00 . . . no
C28 C27 H27 121.00 . . . no
C28 C29 H29 121.00 . . . no
C30 C29 H29 121.00 . . . no
C25 C30 H30 120.00 . . . no
C29 C30 H30 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
O2 N1 C7 F3 -23.2(6) . . . . no
O1 N1 C7 C6 39.7(5) . . . . no
O2 N1 C7 C6 -142.5(5) . . . . no
O1 N1 C7 C8 -85.8(5) . . . . no
O2 N1 C7 C8 92.0(5) . . . . no
O1 N1 C7 F3 158.9(4) . . . . no
C10 N2 C8 O3 179.6(4) . . . . no
C9 N2 C8 C7 -177.8(4) . . . . no
C9 N2 C10 C11 -86.7(5) . . . . no
C8 N2 C10 C15 -91.5(6) . . . . no
C9 N2 C10 C15 87.9(5) . . . . no
C9 N2 C8 O3 0.2(7) . . . . no
C10 N2 C8 C7 1.6(7) . . . . no
C8 N2 C10 C11 93.9(6) . . . . no
O4 N3 C22 F4 159.3(3) . . . . no
O4 N3 C22 C23 -85.6(4) . . . . no
O5 N3 C22 C21 -141.0(4) . . . . no
O5 N3 C22 C23 92.4(5) . . . . no
O4 N3 C22 C21 41.0(5) . . . . no
O5 N3 C22 F4 -22.7(5) . . . . no
C24 N4 C25 C26 84.9(7) . . . . no
C23 N4 C25 C26 -94.5(6) . . . . no
C24 N4 C25 C30 -90.1(6) . . . . no
C23 N4 C25 C30 90.5(6) . . . . no
C24 N4 C23 O6 -0.9(8) . . . . no
C25 N4 C23 O6 178.5(5) . . . . no
C24 N4 C23 C22 179.7(5) . . . . no
C25 N4 C23 C22 -0.9(7) . . . . no
C6 C1 C2 C3 -0.1(9) . . . . no
C2 C1 C6 C7 177.6(5) . . . . no
C2 C1 C6 C5 -0.1(7) . . . . no
C1 C2 C3 C4 -0.3(12) . . . . no
C2 C3 C4 C5 0.9(13) . . . . no
C3 C4 C5 C6 -1.1(10) . . . . no
C4 C5 C6 C1 0.8(8) . . . . no
C4 C5 C6 C7 -177.0(5) . . . . no
C1 C6 C7 C8 20.4(6) . . . . no
C1 C6 C7 F3 149.8(4) . . . . no
C1 C6 C7 N1 -96.4(5) . . . . no
C5 C6 C7 N1 81.4(5) . . . . no
C5 C6 C7 F3 -32.5(5) . . . . no
C5 C6 C7 C8 -161.9(4) . . . . no
F3 C7 C8 N2 -56.9(5) . . . . no
N1 C7 C8 O3 14.5(5) . . . . no
F3 C7 C8 O3 125.0(4) . . . . no
C6 C7 C8 N2 73.4(5) . . . . no
N1 C7 C8 N2 -167.5(4) . . . . no
C6 C7 C8 O3 -104.7(5) . . . . no
N2 C10 C15 C14 -175.0(4) . . . . no
C15 C10 C11 C12 0.2(8) . . . . no
N2 C10 C11 C12 174.8(5) . . . . no
C11 C10 C15 C14 -0.5(7) . . . . no
C10 C11 C12 C13 -0.5(8) . . . . no
C11 C12 C13 C14 1.0(9) . . . . no
C11 C12 C13 Br1 -179.0(4) . . . . no
Br1 C13 C14 C15 178.8(4) . . . . no
C12 C13 C14 C15 -1.3(8) . . . . no
C13 C14 C15 C10 1.0(7) . . . . no
C21 C16 C17 C18 -2.4(9) . . . . no
C17 C16 C21 C22 -179.6(5) . . . . no
C17 C16 C21 C20 2.7(7) . . . . no
C16 C17 C18 C19 0.6(11) . . . . no
C17 C18 C19 C20 0.9(12) . . . . no
C18 C19 C20 C21 -0.6(9) . . . . no
C19 C20 C21 C22 -178.9(5) . . . . no
C19 C20 C21 C16 -1.1(7) . . . . no
C20 C21 C22 C23 -155.7(4) . . . . no
C20 C21 C22 N3 85.0(5) . . . . no
C16 C21 C22 C23 26.5(6) . . . . no
C16 C21 C22 F4 153.6(4) . . . . no
C16 C21 C22 N3 -92.8(5) . . . . no
C20 C21 C22 F4 -28.7(5) . . . . no
F4 C22 C23 N4 -59.6(5) . . . . no
N3 C22 C23 O6 10.0(6) . . . . no
F4 C22 C23 O6 121.0(5) . . . . no
C21 C22 C23 O6 -111.3(5) . . . . no
C21 C22 C23 N4 68.1(6) . . . . no
N3 C22 C23 N4 -170.6(4) . . . . no
N4 C25 C26 C27 -176.0(4) . . . . no
C30 C25 C26 C27 -0.9(7) . . . . no
N4 C25 C30 C29 176.4(5) . . . . no
C26 C25 C30 C29 1.5(8) . . . . no
C25 C26 C27 C28 0.3(7) . . . . no
C26 C27 C28 Br2 -179.9(4) . . . . no
C26 C27 C28 C29 -0.1(8) . . . . no
Br2 C28 C29 C30 -179.6(4) . . . . no
C27 C28 C29 C30 0.6(8) . . . . no
C28 C29 C30 C25 -1.3(8) . . . . 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
Br1 C29 3.557(6) . 2_656 no
Br2 C12 3.573(6) . 2_645 no
Br2 C13 3.740(5) . 2_645 no
F3 O2 2.512(5) . . no
F3 C11 3.037(6) . . no
F3 C10 2.885(5) . . no
F3 N2 2.878(4) . . no
F4 C30 2.986(6) . . no
F4 O5 2.489(5) . . no
F4 C25 2.929(5) . . no
F4 N4 2.895(5) . . no
F3 H5 2.4600 . . no
F4 H30 2.8700 . . no
F4 H30 2.7700 . 3_557 no
F4 H20 2.4600 . . no
O1 C1 3.379(7) . 4_554 no
O1 O3 2.873(5) . . no
O1 C1 3.199(6) . . no
O2 O3 3.151(5) . . no
O2 F3 2.512(5) . . no
O2 C12 3.334(6) . 3_665 no
O3 O2 3.151(5) . . no
O3 N1 2.564(6) . . no
O3 O1 2.873(5) . . no
O3 C18 3.349(9) . 1_554 no
O4 C16 3.154(6) . . no
O4 O6 2.920(5) . . no
O5 F4 2.489(5) . . no
O5 C30 3.368(7) . 3_557 no
O5 C24 3.405(8) . 1_556 no
O5 C29 3.229(7) . 3_557 no
O5 O6 3.152(6) . . no
O6 O5 3.152(6) . . no
O6 N3 2.584(5) . . no
O6 O4 2.920(5) . . no
O1 H1 2.5300 . 4_554 no
O2 H19 2.6600 . 4_553 no
O2 H9B 2.8400 . 1_554 no
O2 H12 2.4100 . 3_665 no
O3 H18 2.4200 . 1_554 no
O3 H9A 2.3200 . . no
O4 H17 2.9100 . 4_555 no
O4 H16 2.7700 . 4_555 no
O4 H4 2.9200 . 4_456 no
O5 H4 2.7000 . 4_456 no
O5 H24B 2.5800 . 1_556 no
O5 H30 2.8300 . 3_557 no
O5 H29 2.5700 . 3_557 no
O6 H24C 2.3500 . . no
O6 H4 2.7900 . 4_456 no
O6 H14 2.8400 . 4_455 no
N1 O3 2.564(6) . . no
N2 F3 2.878(4) . . no
N2 C1 3.412(7) . . no
N3 O6 2.584(5) . . no
N4 F4 2.895(5) . . no
N4 C16 3.390(7) . . no
N3 H4 2.8800 . 4_456 no
C1 O1 3.199(6) . . no
C1 C15 3.385(7) . . no
C1 O1 3.379(7) . 4_555 no
C1 N2 3.412(7) . . no
C3 C24 3.582(12) . 4_654 no
C4 C24 3.463(10) . 4_654 no
C6 C10 3.327(6) . . no
C6 C15 3.373(7) . . no
C7 C15 3.557(7) . . no
C9 C19 3.538(8) . 4_554 no
C9 C18 3.555(10) . 4_554 no
C10 C6 3.327(6) . . no
C10 F3 2.885(5) . . no
C11 F3 3.037(6) . . no
C12 O2 3.334(6) . 3_665 no
C12 Br2 3.573(6) . 2_655 no
C13 Br2 3.740(5) . 2_655 no
C15 C7 3.557(7) . . no
C15 C1 3.385(7) . . no
C15 C6 3.373(7) . . no
C16 N4 3.390(7) . . no
C16 C25 3.566(7) . . no
C16 O4 3.154(6) . . no
C16 C26 3.283(7) . . no
C18 O3 3.349(9) . 1_556 no
C18 C9 3.555(10) . 4_555 no
C19 C9 3.538(8) . 4_555 no
C21 C26 3.313(7) . . no
C21 C25 3.209(6) . . no
C22 C30 3.545(7) . . no
C24 C3 3.582(12) . 4_455 no
C24 O5 3.405(8) . 1_554 no
C24 C4 3.463(10) . 4_455 no
C25 C21 3.209(6) . . no
C25 F4 2.929(5) . . no
C25 C16 3.566(7) . . no
C26 C21 3.313(7) . . no
C26 C16 3.283(7) . . no
C29 O5 3.229(7) . 3_557 no
C29 Br1 3.557(6) . 2_646 no
C30 C22 3.545(7) . . no
C30 F4 2.986(6) . . no
C30 O5 3.368(7) . 3_557 no
C1 H15 2.8400 . . no
C2 H15 2.9700 . 4_554 no
C4 H24B 2.9700 . 4_654 no
C8 H1 2.6000 . . no
C11 H9B 2.9800 . . no
C16 H26 2.8300 . . no
C17 H26 3.0600 . 4_555 no
C19 H9B 3.0700 . 4_555 no
C23 H16 2.6200 . . no
C26 H24B 2.9700 . . no
H1 C8 2.6000 . . no
H1 O1 2.5300 . 4_555 no
H4 O5 2.7000 . 4_653 no
H4 O6 2.7900 . 4_653 no
H4 O4 2.9200 . 4_653 no
H4 N3 2.8800 . 4_653 no
H5 F3 2.4600 . . no
H9A O3 2.3200 . . no
H9B C19 3.0700 . 4_554 no
H9B O2 2.8400 . 1_556 no
H9B C11 2.9800 . . no
H12 O2 2.4100 . 3_665 no
H14 O6 2.8400 . 4_654 no
H15 C2 2.9700 . 4_555 no
H15 C1 2.8400 . . no
H16 C23 2.6200 . . no
H16 O4 2.7700 . 4_554 no
H17 O4 2.9100 . 4_554 no
H17 H27 2.5700 . 4_555 no
H18 O3 2.4200 . 1_556 no
H19 O2 2.6600 . 4_556 no
H20 F4 2.4600 . . no
H24B O5 2.5800 . 1_554 no
H24B C26 2.9700 . . no
H24B C4 2.9700 . 4_455 no
H24C O6 2.3500 . . no
H26 C16 2.8300 . . no
H26 C17 3.0600 . 4_554 no
H27 H17 2.5700 . 4_554 no
H29 O5 2.5700 . 3_557 no
H30 F4 2.8700 . . no
H30 F4 2.7700 . 3_557 no
H30 O5 2.8300 . 3_557 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 O1 0.9300 2.5300 3.379(7) 152.00 4_555 yes
C9 H9A O3 0.9600 2.3200 2.702(6) 103.00 . yes
C12 H12 O2 0.9300 2.4100 3.334(6) 175.00 3_665 yes
C18 H18 O3 0.9300 2.4200 3.349(9) 173.00 1_556 yes
C24 H24B O5 0.9600 2.5800 3.405(8) 145.00 1_554 yes
C24 H24C O6 0.9600 2.3500 2.701(8) 101.00 . yes
C29 H29 O5 0.9300 2.5700 3.229(7) 129.00 3_557 yes



####################################################################
#                         END of data
####################################################################




#===END
