# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 1857117'
loop_
_audit_author_name
_audit_author_address
'Dr. Ruchir Kant'
;CSIR-CDRI, Lucknow
India
;
_audit_update_record             
;
2018-07-20 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H20 F3 N 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            'C17 H20 F3 N O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         343.34
_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                   11.431(6)
_cell_length_b                   5.931(3)
_cell_length_c                   25.849(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.751(10)
_cell_angle_gamma                90
_cell_volume                     1746.5(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1184
_cell_measurement_theta_min      3.5
_cell_measurement_theta_max      25.4
_cell_special_details            
;
;

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow

_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_T_max  0.992

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

# 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            8980
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.50
_diffrn_reflns_theta_max         25.40
_reflns_number_total             3036
_reflns_number_gt                1522
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_theta_full        25.40
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.946
_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)+(0.0973P)²+0.0000P] 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         3036
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1776
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_restrained_S_all      0.912
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.222
_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
F3 F Uani -0.14447(19) 0.1025(6) 0.37536(9) 1.000 0.1209(12) . .
F11 F Uani -0.0635(2) -0.0556(6) 0.44301(10) 1.000 0.1216(13) . .
F12 F Uani -0.0862(2) 0.2993(6) 0.44157(10) 1.000 0.1329(13) . .
O1 O Uani 0.15028(19) -0.1962(3) 0.39345(8) 1.000 0.0611(8) . .
O2 O Uani 0.4238(2) -0.1658(5) 0.44145(11) 1.000 0.0921(11) . .
O3 O Uani 0.36030(16) 0.0902(4) 0.38069(8) 1.000 0.0578(8) . .
N1 N Uani 0.0814(2) -0.0400(4) 0.35980(9) 1.000 0.0558(9) . .
C1 C Uani 0.1963(3) -0.1808(6) 0.29165(14) 1.000 0.0672(12) . .
C2 C Uani 0.2332(3) -0.1633(7) 0.24225(16) 1.000 0.0809(17) . .
C3 C Uani 0.2051(3) 0.0227(8) 0.21185(15) 1.000 0.0846(18) . .
C4 C Uani 0.1361(3) 0.1878(7) 0.23053(13) 1.000 0.0757(14) . .
C5 C Uani 0.0976(3) 0.1716(6) 0.27961(12) 1.000 0.0639(14) . .
C6 C Uani 0.1284(2) -0.0103(5) 0.31086(12) 1.000 0.0520(10) . .
C7 C Uani 0.0603(3) 0.1526(6) 0.39227(12) 1.000 0.0567(11) . .
C8 C Uani 0.1595(3) 0.1568(5) 0.43423(12) 1.000 0.0513(11) . .
C9 C Uani 0.2200(3) -0.0661(5) 0.43212(12) 1.000 0.0537(11) . .
C10 C Uani 0.3482(3) -0.0534(6) 0.41882(13) 1.000 0.0581(11) . .
C11 C Uani 0.4764(3) 0.1428(5) 0.36188(14) 1.000 0.0606(11) . .
C12 C Uani 0.5510(3) 0.2601(7) 0.40495(16) 1.000 0.0864(16) . .
C13 C Uani 0.5333(3) -0.0661(6) 0.34228(16) 1.000 0.0882(17) . .
C14 C Uani 0.4425(3) 0.3062(7) 0.31787(16) 1.000 0.0865(16) . .
C15 C Uani 0.2869(4) 0.3261(7) 0.50746(16) 1.000 0.0878(17) . .
C16 C Uani 0.1865(3) 0.3247(6) 0.46622(13) 1.000 0.0659(12) . .
C17 C Uani -0.0581(3) 0.1233(9) 0.41310(16) 1.000 0.0869(16) . .
H1 H Uiso 0.21680 -0.30620 0.31200 1.000 0.0800 calc R
H2 H Uiso 0.27760 -0.27870 0.22940 1.000 0.0970 calc R
H3 H Uiso 0.23260 0.03610 0.17910 1.000 0.1010 calc R
H4 H Uiso 0.11490 0.31210 0.20990 1.000 0.0910 calc R
H5 H Uiso 0.05050 0.28470 0.29170 1.000 0.0770 calc R
H7 H Uiso 0.06100 0.29130 0.37170 1.000 0.0680 calc R
H9 H Uiso 0.21760 -0.14070 0.46580 1.000 0.0640 calc R
H12A H Uiso 0.57230 0.15440 0.43230 1.000 0.1300 calc R
H12B H Uiso 0.50730 0.38200 0.41840 1.000 0.1300 calc R
H12C H Uiso 0.62080 0.31820 0.39150 1.000 0.1300 calc R
H13A H Uiso 0.55420 -0.16550 0.37090 1.000 0.1320 calc R
H13B H Uiso 0.60270 -0.02470 0.32600 1.000 0.1320 calc R
H13C H Uiso 0.47940 -0.14100 0.31750 1.000 0.1320 calc R
H14A H Uiso 0.39580 0.22910 0.29080 1.000 0.1300 calc R
H14B H Uiso 0.51230 0.36400 0.30430 1.000 0.1300 calc R
H14C H Uiso 0.39820 0.42860 0.33070 1.000 0.1300 calc R
H15A H Uiso 0.28790 0.46680 0.52590 1.000 0.1310 calc R
H15B H Uiso 0.35940 0.30810 0.49160 1.000 0.1310 calc R
H15C H Uiso 0.27770 0.20440 0.53130 1.000 0.1310 calc R
H16 H Uiso 0.13960 0.45290 0.46300 1.000 0.0790 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
F3 C17 1.335(5) . . yes
F11 C17 1.317(6) . . yes
F12 C17 1.332(6) . . yes
O1 N1 1.457(3) . . yes
O1 C9 1.448(4) . . yes
O2 C10 1.204(4) . . yes
O3 C10 1.319(4) . . yes
O3 C11 1.484(4) . . yes
N1 C6 1.426(4) . . yes
N1 C7 1.450(4) . . yes
C1 C2 1.382(5) . . no
C1 C6 1.391(5) . . no
C2 C3 1.377(6) . . no
C3 C4 1.370(6) . . no
C4 C5 1.380(5) . . no
C5 C6 1.376(5) . . no
C7 C8 1.503(5) . . no
C7 C17 1.508(5) . . no
C8 C9 1.495(4) . . no
C8 C16 1.315(5) . . no
C9 C10 1.535(5) . . no
C11 C12 1.514(5) . . no
C11 C13 1.507(5) . . no
C11 C14 1.520(5) . . no
C15 C16 1.500(6) . . 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
C7 H7 0.9800 . . no
C9 H9 0.9800 . . no
C12 H12A 0.9600 . . no
C12 H12B 0.9600 . . no
C12 H12C 0.9600 . . no
C13 H13A 0.9600 . . no
C13 H13B 0.9600 . . no
C13 H13C 0.9600 . . no
C14 H14A 0.9600 . . no
C14 H14B 0.9600 . . no
C14 H14C 0.9600 . . no
C15 H15A 0.9600 . . no
C15 H15B 0.9600 . . no
C15 H15C 0.9600 . . no
C16 H16 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
N1 O1 C9 108.22(19) . . . yes
C10 O3 C11 122.2(2) . . . yes
O1 N1 C6 112.6(2) . . . yes
O1 N1 C7 105.3(2) . . . yes
C6 N1 C7 120.6(2) . . . yes
C2 C1 C6 119.8(3) . . . no
C1 C2 C3 120.9(4) . . . no
C2 C3 C4 119.0(4) . . . no
C3 C4 C5 120.7(4) . . . no
C4 C5 C6 120.6(3) . . . no
N1 C6 C1 119.3(3) . . . yes
N1 C6 C5 121.4(3) . . . yes
C1 C6 C5 118.9(3) . . . no
N1 C7 C8 106.2(3) . . . yes
N1 C7 C17 108.3(3) . . . yes
C8 C7 C17 113.0(3) . . . no
C7 C8 C9 106.4(3) . . . no
C7 C8 C16 126.2(3) . . . no
C9 C8 C16 127.4(3) . . . no
O1 C9 C8 105.5(3) . . . yes
O1 C9 C10 110.7(3) . . . yes
C8 C9 C10 114.7(3) . . . no
O2 C10 O3 127.3(3) . . . yes
O2 C10 C9 121.6(3) . . . yes
O3 C10 C9 111.1(3) . . . yes
O3 C11 C12 108.7(3) . . . yes
O3 C11 C13 111.1(3) . . . yes
O3 C11 C14 101.5(3) . . . yes
C12 C11 C13 113.1(3) . . . no
C12 C11 C14 110.5(3) . . . no
C13 C11 C14 111.3(3) . . . no
C8 C16 C15 125.2(3) . . . no
F3 C17 F11 106.7(4) . . . yes
F3 C17 F12 106.2(3) . . . yes
F3 C17 C7 112.4(3) . . . yes
F11 C17 F12 106.4(3) . . . yes
F11 C17 C7 112.9(3) . . . yes
F12 C17 C7 111.8(4) . . . yes
C2 C1 H1 120.00 . . . no
C6 C1 H1 120.00 . . . 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 120.00 . . . no
C5 C4 H4 120.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
N1 C7 H7 110.00 . . . no
C8 C7 H7 110.00 . . . no
C17 C7 H7 110.00 . . . no
O1 C9 H9 109.00 . . . no
C8 C9 H9 109.00 . . . no
C10 C9 H9 109.00 . . . no
C11 C12 H12A 110.00 . . . no
C11 C12 H12B 110.00 . . . no
C11 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
C11 C13 H13A 109.00 . . . no
C11 C13 H13B 109.00 . . . no
C11 C13 H13C 110.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 110.00 . . . no
H13B C13 H13C 109.00 . . . no
C11 C14 H14A 109.00 . . . no
C11 C14 H14B 109.00 . . . no
C11 C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
H14A C14 H14C 110.00 . . . no
H14B C14 H14C 110.00 . . . no
C16 C15 H15A 110.00 . . . no
C16 C15 H15B 109.00 . . . no
C16 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 110.00 . . . no
C8 C16 H16 117.00 . . . no
C15 C16 H16 117.00 . . . 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
C9 O1 N1 C6 103.2(3) . . . . no
C9 O1 N1 C7 -30.0(3) . . . . no
N1 O1 C9 C8 21.3(3) . . . . no
N1 O1 C9 C10 -103.3(3) . . . . no
C11 O3 C10 O2 -3.6(5) . . . . no
C10 O3 C11 C13 59.8(4) . . . . no
C10 O3 C11 C14 178.3(3) . . . . no
C11 O3 C10 C9 177.0(3) . . . . no
C10 O3 C11 C12 -65.2(4) . . . . no
C6 N1 C7 C17 135.9(3) . . . . no
O1 N1 C7 C8 26.1(3) . . . . no
C6 N1 C7 C8 -102.5(3) . . . . no
O1 N1 C6 C1 25.5(3) . . . . no
C7 N1 C6 C1 150.8(3) . . . . no
O1 N1 C6 C5 -161.8(3) . . . . no
C7 N1 C6 C5 -36.6(4) . . . . no
O1 N1 C7 C17 -95.5(3) . . . . no
C6 C1 C2 C3 0.9(5) . . . . no
C2 C1 C6 C5 1.1(5) . . . . no
C2 C1 C6 N1 174.0(3) . . . . no
C1 C2 C3 C4 -2.3(6) . . . . no
C2 C3 C4 C5 1.7(6) . . . . no
C3 C4 C5 C6 0.4(5) . . . . no
C4 C5 C6 N1 -174.5(3) . . . . no
C4 C5 C6 C1 -1.8(5) . . . . no
N1 C7 C8 C9 -13.3(3) . . . . no
N1 C7 C17 F11 62.9(4) . . . . no
N1 C7 C17 F12 -177.2(3) . . . . no
C17 C7 C8 C16 -74.7(5) . . . . no
N1 C7 C17 F3 -57.9(5) . . . . no
C8 C7 C17 F3 -175.2(4) . . . . no
N1 C7 C8 C16 166.8(3) . . . . no
C17 C7 C8 C9 105.3(4) . . . . no
C8 C7 C17 F12 65.5(4) . . . . no
C8 C7 C17 F11 -54.5(5) . . . . no
C16 C8 C9 C10 -62.9(4) . . . . no
C16 C8 C9 O1 175.1(3) . . . . no
C7 C8 C9 C10 117.2(3) . . . . no
C7 C8 C16 C15 -179.3(3) . . . . no
C7 C8 C9 O1 -4.8(3) . . . . no
C9 C8 C16 C15 0.8(6) . . . . no
C8 C9 C10 O2 137.3(3) . . . . no
C8 C9 C10 O3 -43.3(4) . . . . no
O1 C9 C10 O2 -103.6(4) . . . . no
O1 C9 C10 O3 75.9(3) . . . . 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
F3 N1 2.778(4) . . no
F11 C9 3.277(4) . . no
F11 O1 2.971(4) . . no
F11 N1 2.823(4) . . no
F11 C15 3.358(5) . 3_556 no
F11 C16 3.252(5) . 3_556 no
F12 C16 3.133(4) . . no
F3 H4 2.8400 . 2_545 no
F11 H15C 2.7400 . 3_556 no
F12 H16 2.7500 . . no
O1 F11 2.971(4) . . no
O1 O3 2.981(3) . . no
O1 C16 3.414(4) . 1_545 no
O2 C13 3.003(5) . . no
O2 C12 3.100(5) . . no
O3 C6 3.138(4) . . no
O3 C1 3.268(4) . . no
O3 O1 2.981(3) . . no
O3 C16 3.391(4) . . no
O1 H1 2.3900 . . no
O1 H16 2.7600 . 1_545 no
O2 H12A 2.5700 . . no
O2 H13A 2.4500 . . no
N1 F3 2.778(4) . . no
N1 F11 2.823(4) . . no
N1 H4 2.8900 . 2_545 no
C1 O3 3.268(4) . . no
C4 C6 3.600(5) . 2_555 no
C6 O3 3.138(4) . . no
C6 C4 3.600(5) . 2_545 no
C9 F11 3.277(4) . . no
C10 C15 3.328(6) . . no
C12 O2 3.100(5) . . no
C13 O2 3.003(5) . . no
C15 C10 3.328(6) . . no
C15 F11 3.358(5) . 3_556 no
C16 O1 3.414(4) . 1_565 no
C16 F11 3.252(5) . 3_556 no
C16 F12 3.133(4) . . no
C16 O3 3.391(4) . . no
C5 H7 2.5500 . . no
C6 H4 2.9800 . 2_545 no
C7 H5 2.7100 . . no
C9 H15C 3.0500 . . no
C9 H15B 3.0700 . . no
C10 H13A 2.8300 . . no
C10 H12A 2.8400 . . no
C10 H15B 2.8500 . . no
C12 H15A 2.9400 . 3_666 no
C15 H9 3.0500 . . no
H1 O1 2.3900 . . no
H2 H13B 2.5300 . 2_645 no
H4 F3 2.8400 . 2_555 no
H4 N1 2.8900 . 2_555 no
H4 C6 2.9800 . 2_555 no
H5 C7 2.7100 . . no
H5 H7 2.0600 . . no
H7 C5 2.5500 . . no
H7 H5 2.0600 . . no
H9 C15 3.0500 . . no
H9 H16 2.5700 . 1_545 no
H12A O2 2.5700 . . no
H12A C10 2.8400 . . no
H12A H13A 2.4700 . . no
H12B H14C 2.5100 . . no
H12C H14B 2.5000 . . no
H13A O2 2.4500 . . no
H13A C10 2.8300 . . no
H13A H12A 2.4700 . . no
H13B H14B 2.5700 . . no
H13B H2 2.5300 . 2_655 no
H13C H14A 2.4700 . . no
H14A H13C 2.4700 . . no
H14B H12C 2.5000 . . no
H14B H13B 2.5700 . . no
H14C H12B 2.5100 . . no
H15A C12 2.9400 . 3_666 no
H15B C9 3.0700 . . no
H15B C10 2.8500 . . no
H15C C9 3.0500 . . no
H15C F11 2.7400 . 3_556 no
H16 F12 2.7500 . . no
H16 O1 2.7600 . 1_565 no
H16 H9 2.5700 . 1_565 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 2.3900 2.727(4) 101.00 . yes
C12 H12A O2 0.9600 2.5700 3.100(5) 115.00 . yes
C13 H13A O2 0.9600 2.4500 3.003(5) 116.00 . yes



####################################################################
#                         END of data
####################################################################
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1857118'
loop_
_audit_author_name
_audit_author_address
'Dr. Ruchir Kant'
;CSIR-CDRI, Lucknow
India
;
_audit_update_record             
;
2018-07-20 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H14 F3 N 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            'C14 H14 F3 N O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         285.26
_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           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   11.218(3)
_cell_length_b                   12.296(3)
_cell_length_c                   16.820(5)
_cell_angle_alpha                108.32(2)
_cell_angle_beta                 101.98(3)
_cell_angle_gamma                102.65(2)
_cell_volume                     2051.1(11)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    877
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      25.4
_cell_special_details            
;
;

_exptl_crystal_description       Rod
_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_T_max  0.990

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

# 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            9236
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_sigmaI/netI    0.1434
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         25.44
_reflns_number_total             5731
_reflns_number_gt                1340
_reflns_threshold_expression     >2sigma(I)

_diffrn_reflns_theta_full        25.44
_diffrn_measured_fraction_theta_max 0.755
_diffrn_measured_fraction_theta_full 0.755
_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)+(0.0762P)²+0.0000P] 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         5731
_refine_ls_number_parameters     545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1716
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1588
_refine_ls_wR_factor_gt          0.1396
_refine_ls_goodness_of_fit_ref   0.595
_refine_ls_restrained_S_all      0.595
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.052

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

# 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 0.3357(9) 0.3503(7) 0.4394(6) 1.000 0.100(4) . .
F2 F Uani 0.3993(10) 0.3810(7) 0.5737(5) 1.000 0.119(4) . .
F3 F Uani 0.2011(9) 0.2994(8) 0.5045(6) 1.000 0.099(4) . .
O1 O Uani 0.6423(9) 0.1581(8) 0.5520(5) 1.000 0.060(3) . .
O2 O Uani 0.4934(9) 0.2271(7) 0.6805(4) 1.000 0.062(3) . .
N1 N Uani 0.4657(9) 0.1825(8) 0.4754(5) 1.000 0.046(3) . .
C1 C Uani 0.6032(12) 0.3213(11) 0.4285(8) 1.000 0.056(4) . .
C2 C Uani 0.6617(13) 0.3412(13) 0.3688(9) 1.000 0.069(5) . .
C3 C Uani 0.6345(14) 0.2507(13) 0.2890(8) 1.000 0.074(5) . .
C4 C Uani 0.5571(14) 0.1410(12) 0.2733(8) 1.000 0.068(5) . .
C5 C Uani 0.4953(11) 0.1185(10) 0.3313(7) 1.000 0.051(4) . .
C6 C Uani 0.5235(11) 0.2078(9) 0.4092(6) 1.000 0.045(3) . .
C7 C Uani 0.5338(12) 0.1589(8) 0.5412(6) 1.000 0.040(3) . .
C8 C Uani 0.4457(11) 0.1339(8) 0.5955(6) 1.000 0.041(4) . .
C9 C Uani 0.3168(11) 0.1259(9) 0.5442(6) 1.000 0.042(3) . .
C10 C Uani 0.3333(11) 0.1744(9) 0.4719(7) 1.000 0.049(3) . .
C11 C Uani 0.3245(14) 0.3089(12) 0.5020(8) 1.000 0.065(4) . .
C12 C Uani 0.2120(14) 0.0718(10) 0.5500(7) 1.000 0.064(4) . .
C13 C Uani 0.1932(14) 0.0163(12) 0.6178(9) 1.000 0.081(5) . .
C14 C Uani 0.1340(15) -0.1213(14) 0.5696(10) 1.000 0.082(6) . .
F4 F Uani 0.6640(8) 0.6802(8) 0.7700(6) 1.000 0.097(4) . .
F5 F Uani 0.7335(9) 0.7142(7) 0.9057(6) 1.000 0.100(4) . .
F6 F Uani 0.5285(9) 0.6243(9) 0.8315(7) 1.000 0.124(4) . .
O3 O Uani 0.9753(8) 0.4919(8) 0.8858(5) 1.000 0.061(3) . .
O4 O Uani 0.8248(9) 0.5610(7) 1.0127(4) 1.000 0.060(3) . .
N2 N Uani 0.7990(9) 0.5173(7) 0.8084(5) 1.000 0.041(3) . .
C15 C Uani 0.9333(13) 0.6540(10) 0.7613(8) 1.000 0.065(5) . .
C16 C Uani 0.9932(14) 0.6798(10) 0.7055(9) 1.000 0.076(5) . .
C17 C Uani 0.9730(11) 0.5884(12) 0.6253(9) 1.000 0.074(5) . .
C18 C Uani 0.8875(15) 0.4729(14) 0.6030(8) 1.000 0.073(5) . .
C19 C Uani 0.8315(13) 0.4505(11) 0.6631(7) 1.000 0.058(4) . .
C20 C Uani 0.8530(11) 0.5428(9) 0.7443(6) 1.000 0.042(3) . .
C21 C Uani 0.8622(11) 0.4928(8) 0.8710(6) 1.000 0.043(3) . .
C22 C Uani 0.7788(11) 0.4641(8) 0.9281(6) 1.000 0.043(3) . .
C23 C Uani 0.6498(11) 0.4604(9) 0.8775(6) 1.000 0.043(3) . .
C24 C Uani 0.6688(10) 0.5132(10) 0.8090(6) 1.000 0.044(3) . .
C25 C Uani 0.6458(13) 0.6318(15) 0.8276(11) 1.000 0.083(6) . .
C26 C Uani 0.5361(11) 0.4034(9) 0.8817(7) 1.000 0.050(4) . .
C27 C Uani 0.5158(14) 0.3459(10) 0.9453(7) 1.000 0.070(5) . .
C28 C Uani 0.4656(14) 0.2125(12) 0.9064(9) 1.000 0.088(6) . .
F7 F Uani 0.9358(10) -0.0472(7) 0.7616(7) 1.000 0.104(4) . .
F8 F Uani 1.0073(9) -0.0098(9) 0.8991(6) 1.000 0.107(4) . .
F9 F Uani 1.1317(8) 0.0321(7) 0.8265(5) 1.000 0.092(3) . .
O5 O Uani 0.6902(8) 0.1750(7) 0.7808(4) 1.000 0.054(3) . .
O6 O Uani 0.8420(9) 0.1068(7) 0.6532(4) 1.000 0.056(3) . .
N3 N Uani 0.8668(9) 0.1489(7) 0.8585(5) 1.000 0.040(3) . .
C29 C Uani 0.7299(12) 0.0117(9) 0.9024(7) 1.000 0.053(4) . .
C30 C Uani 0.6730(12) -0.0071(11) 0.9639(9) 1.000 0.069(5) . .
C31 C Uani 0.6909(12) 0.0789(12) 1.0418(7) 1.000 0.068(5) . .
C32 C Uani 0.7736(14) 0.1912(13) 1.0631(7) 1.000 0.065(5) . .
C33 C Uani 0.8370(12) 0.2145(10) 1.0034(6) 1.000 0.051(4) . .
C34 C Uani 0.8136(11) 0.1257(9) 0.9234(7) 1.000 0.045(4) . .
C35 C Uani 0.8025(11) 0.1741(8) 0.7915(6) 1.000 0.041(3) . .
C36 C Uani 0.8855(11) 0.1990(9) 0.7369(6) 1.000 0.044(4) . .
C37 C Uani 1.0148(11) 0.2082(8) 0.7892(6) 1.000 0.041(3) . .
C38 C Uani 0.9997(10) 0.1546(9) 0.8572(6) 1.000 0.044(3) . .
C39 C Uani 1.0175(14) 0.0330(13) 0.8385(10) 1.000 0.066(5) . .
C40 C Uani 1.1289(12) 0.2618(10) 0.7845(6) 1.000 0.054(4) . .
C41 C Uani 1.1489(14) 0.3239(11) 0.7212(8) 1.000 0.065(5) . .
C42 C Uani 1.1968(15) 0.4595(11) 0.7658(9) 1.000 0.083(5) . .
H1 H Uiso 0.61680 0.38340 0.48150 1.000 0.0670 calc R
H2 H Uiso 0.71970 0.41580 0.38220 1.000 0.0820 calc R
H2A H Uiso 0.55830 0.21980 0.70850 1.000 0.0940 calc R
H3 H Uiso 0.66900 0.26480 0.24610 1.000 0.0890 calc R
H4 H Uiso 0.54520 0.07810 0.22120 1.000 0.0820 calc R
H5 H Uiso 0.43600 0.04420 0.31710 1.000 0.0610 calc R
H8 H Uiso 0.44360 0.05650 0.60090 1.000 0.0490 calc R
H10 H Uiso 0.27300 0.12170 0.41410 1.000 0.0590 calc R
H12 H Uiso 0.13820 0.06490 0.50890 1.000 0.0770 calc R
H13A H Uiso 0.13690 0.04900 0.64840 1.000 0.0980 calc R
H13B H Uiso 0.27490 0.03500 0.66060 1.000 0.0980 calc R
H14A H Uiso 0.12600 -0.15790 0.61170 1.000 0.1220 calc R
H14B H Uiso 0.18820 -0.15230 0.53720 1.000 0.1220 calc R
H14C H Uiso 0.05100 -0.13910 0.53000 1.000 0.1220 calc R
H4A H Uiso 0.88290 0.54980 1.04460 1.000 0.0910 calc R
H15 H Uiso 0.94700 0.71520 0.81480 1.000 0.0780 calc R
H16 H Uiso 1.04700 0.75680 0.71990 1.000 0.0910 calc R
H17 H Uiso 1.01590 0.60350 0.58640 1.000 0.0890 calc R
H18 H Uiso 0.86970 0.41310 0.54810 1.000 0.0870 calc R
H19 H Uiso 0.77860 0.37370 0.65040 1.000 0.0690 calc R
H22 H Uiso 0.77750 0.38670 0.93320 1.000 0.0510 calc R
H24 H Uiso 0.61000 0.45690 0.75170 1.000 0.0530 calc R
H26 H Uiso 0.46350 0.39970 0.84110 1.000 0.0600 calc R
H27A H Uiso 0.45650 0.37660 0.97360 1.000 0.0840 calc R
H27B H Uiso 0.59660 0.36950 0.99030 1.000 0.0840 calc R
H28A H Uiso 0.40310 0.18720 0.85040 1.000 0.1320 calc R
H28B H Uiso 0.42650 0.18410 0.94470 1.000 0.1320 calc R
H28C H Uiso 0.53470 0.17990 0.89900 1.000 0.1320 calc R
H6A H Uiso 0.78270 0.11770 0.62210 1.000 0.0840 calc R
H29 H Uiso 0.71300 -0.04970 0.84840 1.000 0.0630 calc R
H30 H Uiso 0.61910 -0.08360 0.95080 1.000 0.0830 calc R
H31 H Uiso 0.64820 0.06270 1.08060 1.000 0.0820 calc R
H32 H Uiso 0.78770 0.25190 1.11690 1.000 0.0780 calc R
H33 H Uiso 0.89450 0.29000 1.01820 1.000 0.0610 calc R
H36 H Uiso 0.88630 0.27610 0.73140 1.000 0.0530 calc R
H38 H Uiso 1.05930 0.21030 0.91440 1.000 0.0520 calc R
H40 H Uiso 1.20130 0.26090 0.82270 1.000 0.0640 calc R
H41A H Uiso 1.21020 0.29690 0.69320 1.000 0.0770 calc R
H41B H Uiso 1.06860 0.30050 0.67580 1.000 0.0770 calc R
H42A H Uiso 1.20910 0.49430 0.72320 1.000 0.1250 calc R
H42B H Uiso 1.27650 0.48320 0.81060 1.000 0.1250 calc R
H42C H Uiso 1.13500 0.48700 0.79170 1.000 0.1250 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 C11 1.322(17) . . yes
F2 C11 1.236(15) . . yes
F3 C11 1.374(19) . . yes
F4 C25 1.31(2) . . yes
F5 C25 1.382(19) . . yes
F6 C25 1.316(19) . . yes
F7 C39 1.340(19) . . yes
F8 C39 1.299(19) . . yes
F9 C39 1.340(19) . . yes
O1 C7 1.196(17) . . yes
O2 C8 1.424(11) . . yes
O2 H2A 0.8200 . . no
O3 C21 1.244(16) . . yes
O4 C22 1.439(12) . . yes
O4 H4A 0.8200 . . no
O5 C35 1.238(16) . . yes
O6 C36 1.405(12) . . yes
O6 H6A 0.8200 . . no
N1 C10 1.454(17) . . yes
N1 C7 1.357(14) . . yes
N1 C6 1.479(14) . . yes
N2 C20 1.424(14) . . yes
N2 C24 1.453(16) . . yes
N2 C21 1.298(13) . . yes
N3 C38 1.482(16) . . yes
N3 C35 1.366(13) . . yes
N3 C34 1.422(15) . . yes
C1 C6 1.379(18) . . no
C1 C2 1.36(2) . . no
C2 C3 1.369(19) . . no
C3 C4 1.35(2) . . no
C4 C5 1.369(19) . . no
C5 C6 1.339(15) . . no
C7 C8 1.524(17) . . no
C8 C9 1.487(17) . . no
C9 C12 1.26(2) . . no
C9 C10 1.539(15) . . no
C10 C11 1.602(19) . . no
C12 C13 1.529(19) . . no
C13 C14 1.54(2) . . 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
C8 H8 0.9800 . . no
C10 H10 0.9800 . . no
C12 H12 0.9300 . . no
C13 H13A 0.9700 . . no
C13 H13B 0.9700 . . no
C14 H14B 0.9600 . . no
C14 H14A 0.9600 . . no
C14 H14C 0.9600 . . no
C15 C16 1.34(2) . . no
C15 C20 1.368(18) . . no
C16 C17 1.39(2) . . no
C17 C18 1.41(2) . . no
C18 C19 1.36(2) . . no
C19 C20 1.407(15) . . no
C21 C22 1.537(16) . . no
C22 C23 1.502(17) . . no
C23 C26 1.342(18) . . no
C23 C24 1.519(15) . . no
C24 C25 1.48(2) . . no
C26 C27 1.484(17) . . no
C27 C28 1.48(2) . . no
C15 H15 0.9300 . . no
C16 H16 0.9300 . . no
C17 H17 0.9300 . . no
C18 H18 0.9300 . . no
C19 H19 0.9300 . . no
C22 H22 0.9800 . . no
C24 H24 0.9800 . . no
C26 H26 0.9300 . . no
C27 H27B 0.9700 . . no
C27 H27A 0.9700 . . no
C28 H28C 0.9600 . . no
C28 H28A 0.9600 . . no
C28 H28B 0.9600 . . no
C29 C34 1.395(17) . . no
C29 C30 1.375(18) . . no
C30 C31 1.342(18) . . no
C31 C32 1.37(2) . . no
C32 C33 1.409(18) . . no
C33 C34 1.370(15) . . no
C35 C36 1.487(16) . . no
C36 C37 1.492(17) . . no
C37 C38 1.509(14) . . no
C37 C40 1.336(18) . . no
C38 C39 1.50(2) . . no
C40 C41 1.517(18) . . no
C41 C42 1.51(2) . . no
C29 H29 0.9300 . . no
C30 H30 0.9300 . . no
C31 H31 0.9300 . . no
C32 H32 0.9300 . . no
C33 H33 0.9300 . . no
C36 H36 0.9800 . . no
C38 H38 0.9800 . . no
C40 H40 0.9300 . . no
C41 H41A 0.9700 . . no
C41 H41B 0.9700 . . no
C42 H42A 0.9600 . . no
C42 H42B 0.9600 . . no
C42 H42C 0.9600 . . 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
C8 O2 H2A 110.00 . . . no
C22 O4 H4A 109.00 . . . no
C36 O6 H6A 109.00 . . . no
C7 N1 C10 116.1(10) . . . yes
C6 N1 C7 120.6(10) . . . yes
C6 N1 C10 123.2(9) . . . yes
C20 N2 C21 122.3(11) . . . yes
C21 N2 C24 113.9(9) . . . yes
C20 N2 C24 123.8(9) . . . yes
C34 N3 C35 123.7(10) . . . yes
C35 N3 C38 111.6(9) . . . yes
C34 N3 C38 124.7(9) . . . yes
C2 C1 C6 119.0(12) . . . no
C1 C2 C3 119.6(15) . . . no
C2 C3 C4 119.2(14) . . . no
C3 C4 C5 122.4(12) . . . no
C4 C5 C6 117.4(12) . . . no
N1 C6 C1 119.8(9) . . . yes
C1 C6 C5 122.0(11) . . . no
N1 C6 C5 118.2(10) . . . yes
O1 C7 C8 128.2(10) . . . yes
N1 C7 C8 107.0(11) . . . yes
O1 C7 N1 124.7(11) . . . yes
C7 C8 C9 105.2(8) . . . no
O2 C8 C7 109.1(9) . . . yes
O2 C8 C9 114.1(10) . . . yes
C10 C9 C12 125.6(11) . . . no
C8 C9 C12 125.5(11) . . . no
C8 C9 C10 108.0(10) . . . no
N1 C10 C9 102.0(9) . . . yes
C9 C10 C11 108.7(9) . . . no
N1 C10 C11 107.2(10) . . . yes
F2 C11 C10 116.3(12) . . . yes
F1 C11 C10 109.1(10) . . . yes
F1 C11 F2 110.8(13) . . . yes
F1 C11 F3 105.0(12) . . . yes
F2 C11 F3 109.0(12) . . . yes
F3 C11 C10 106.0(11) . . . yes
C9 C12 C13 126.7(13) . . . no
C12 C13 C14 108.5(11) . . . no
C2 C1 H1 120.00 . . . no
C6 C1 H1 120.00 . . . no
C3 C2 H2 120.00 . . . no
C1 C2 H2 120.00 . . . no
C4 C3 H3 120.00 . . . no
C2 C3 H3 120.00 . . . no
C5 C4 H4 119.00 . . . no
C3 C4 H4 119.00 . . . no
C6 C5 H5 121.00 . . . no
C4 C5 H5 121.00 . . . no
C7 C8 H8 109.00 . . . no
O2 C8 H8 109.00 . . . no
C9 C8 H8 109.00 . . . no
C9 C10 H10 113.00 . . . no
C11 C10 H10 113.00 . . . no
N1 C10 H10 113.00 . . . no
C13 C12 H12 117.00 . . . no
C9 C12 H12 117.00 . . . no
C12 C13 H13B 110.00 . . . no
C14 C13 H13A 110.00 . . . no
C12 C13 H13A 110.00 . . . no
H13A C13 H13B 108.00 . . . no
C14 C13 H13B 110.00 . . . no
H14A C14 H14B 110.00 . . . no
C13 C14 H14C 109.00 . . . no
C13 C14 H14A 109.00 . . . no
H14A C14 H14C 109.00 . . . no
C13 C14 H14B 109.00 . . . no
H14B C14 H14C 109.00 . . . no
C16 C15 C20 123.8(12) . . . no
C15 C16 C17 118.4(13) . . . no
C16 C17 C18 120.2(13) . . . no
C17 C18 C19 119.0(12) . . . no
C18 C19 C20 120.5(13) . . . no
N2 C20 C15 121.7(9) . . . yes
N2 C20 C19 120.1(10) . . . yes
C15 C20 C19 118.0(11) . . . no
O3 C21 C22 122.3(9) . . . yes
N2 C21 C22 111.1(10) . . . yes
O3 C21 N2 126.6(11) . . . yes
O4 C22 C21 109.0(9) . . . yes
O4 C22 C23 110.9(9) . . . yes
C21 C22 C23 101.8(8) . . . no
C24 C23 C26 125.1(10) . . . no
C22 C23 C24 107.9(10) . . . no
C22 C23 C26 126.3(10) . . . no
N2 C24 C25 113.7(11) . . . yes
N2 C24 C23 103.5(9) . . . yes
C23 C24 C25 113.2(10) . . . no
F5 C25 C24 109.4(12) . . . yes
F6 C25 C24 111.3(14) . . . yes
F4 C25 F5 103.9(14) . . . yes
F4 C25 F6 107.5(14) . . . yes
F4 C25 C24 114.3(13) . . . yes
F5 C25 F6 110.2(13) . . . yes
C23 C26 C27 125.9(11) . . . no
C26 C27 C28 114.7(10) . . . no
C16 C15 H15 118.00 . . . no
C20 C15 H15 118.00 . . . no
C17 C16 H16 121.00 . . . no
C15 C16 H16 121.00 . . . no
C18 C17 H17 120.00 . . . no
C16 C17 H17 120.00 . . . no
C17 C18 H18 121.00 . . . no
C19 C18 H18 121.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
O4 C22 H22 112.00 . . . no
C23 C22 H22 112.00 . . . no
C21 C22 H22 112.00 . . . no
N2 C24 H24 109.00 . . . no
C23 C24 H24 109.00 . . . no
C25 C24 H24 109.00 . . . no
C27 C26 H26 117.00 . . . no
C23 C26 H26 117.00 . . . no
C26 C27 H27A 109.00 . . . no
C28 C27 H27A 109.00 . . . no
C28 C27 H27B 109.00 . . . no
C26 C27 H27B 109.00 . . . no
H27A C27 H27B 108.00 . . . no
H28A C28 H28C 110.00 . . . no
C27 C28 H28C 109.00 . . . no
H28A C28 H28B 109.00 . . . no
C27 C28 H28A 110.00 . . . no
H28B C28 H28C 109.00 . . . no
C27 C28 H28B 109.00 . . . no
C30 C29 C34 118.0(11) . . . no
C29 C30 C31 123.6(13) . . . no
C30 C31 C32 118.7(12) . . . no
C31 C32 C33 120.0(11) . . . no
C32 C33 C34 119.8(12) . . . no
N3 C34 C29 118.7(10) . . . yes
C29 C34 C33 119.9(11) . . . no
N3 C34 C33 121.4(11) . . . yes
O5 C35 N3 122.2(10) . . . yes
O5 C35 C36 127.0(9) . . . yes
N3 C35 C36 110.8(10) . . . yes
O6 C36 C35 110.8(9) . . . yes
O6 C36 C37 113.2(10) . . . yes
C35 C36 C37 103.3(8) . . . no
C36 C37 C40 128.2(10) . . . no
C38 C37 C40 122.8(10) . . . no
C36 C37 C38 108.9(10) . . . no
N3 C38 C37 102.7(9) . . . yes
C37 C38 C39 115.7(10) . . . no
N3 C38 C39 110.6(10) . . . yes
F7 C39 F8 108.8(13) . . . yes
F7 C39 C38 111.4(12) . . . yes
F8 C39 F9 106.9(13) . . . yes
F8 C39 C38 114.5(12) . . . yes
F9 C39 C38 112.1(13) . . . yes
F7 C39 F9 102.5(12) . . . yes
C37 C40 C41 124.7(11) . . . no
C40 C41 C42 112.7(10) . . . no
C30 C29 H29 121.00 . . . no
C34 C29 H29 121.00 . . . no
C29 C30 H30 118.00 . . . no
C31 C30 H30 118.00 . . . no
C30 C31 H31 121.00 . . . no
C32 C31 H31 121.00 . . . no
C31 C32 H32 120.00 . . . no
C33 C32 H32 120.00 . . . no
C32 C33 H33 120.00 . . . no
C34 C33 H33 120.00 . . . no
O6 C36 H36 110.00 . . . no
C35 C36 H36 110.00 . . . no
C37 C36 H36 110.00 . . . no
N3 C38 H38 109.00 . . . no
C37 C38 H38 109.00 . . . no
C39 C38 H38 109.00 . . . no
C37 C40 H40 118.00 . . . no
C41 C40 H40 118.00 . . . no
C40 C41 H41A 109.00 . . . no
C40 C41 H41B 109.00 . . . no
C42 C41 H41A 109.00 . . . no
C42 C41 H41B 109.00 . . . no
H41A C41 H41B 108.00 . . . no
C41 C42 H42A 109.00 . . . no
C41 C42 H42B 109.00 . . . no
C41 C42 H42C 109.00 . . . no
H42A C42 H42B 110.00 . . . no
H42A C42 H42C 109.00 . . . no
H42B C42 H42C 110.00 . . . 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
C7 N1 C10 C9 -6.0(12) . . . . no
C6 N1 C10 C11 -75.3(12) . . . . no
C7 N1 C10 C11 108.2(10) . . . . no
C7 N1 C6 C5 99.6(13) . . . . no
C10 N1 C6 C5 -76.8(15) . . . . no
C6 N1 C7 O1 1.1(16) . . . . no
C10 N1 C7 O1 177.7(10) . . . . no
C6 N1 C7 C8 -178.6(9) . . . . no
C7 N1 C6 C1 -80.9(15) . . . . no
C10 N1 C6 C1 102.7(13) . . . . no
C6 N1 C10 C9 170.6(9) . . . . no
C10 N1 C7 C8 -1.9(12) . . . . no
C24 N2 C20 C15 101.0(14) . . . . no
C21 N2 C20 C15 -80.6(15) . . . . no
C20 N2 C21 O3 2.6(17) . . . . no
C21 N2 C20 C19 95.0(14) . . . . no
C24 N2 C20 C19 -83.4(15) . . . . no
C20 N2 C21 C22 -177.7(9) . . . . no
C24 N2 C21 C22 0.9(12) . . . . no
C21 N2 C24 C23 -8.9(12) . . . . no
C20 N2 C24 C25 -67.1(13) . . . . no
C21 N2 C24 C25 114.4(11) . . . . no
C24 N2 C21 O3 -178.9(10) . . . . no
C20 N2 C24 C23 169.7(9) . . . . no
C34 N3 C38 C39 68.2(13) . . . . no
C34 N3 C35 O5 -2.3(16) . . . . no
C38 N3 C35 C36 0.4(11) . . . . no
C34 N3 C38 C37 -167.7(9) . . . . no
C35 N3 C38 C37 9.5(11) . . . . no
C35 N3 C34 C33 -96.7(14) . . . . no
C38 N3 C34 C33 80.3(15) . . . . no
C35 N3 C38 C39 -114.5(10) . . . . no
C35 N3 C34 C29 79.4(14) . . . . no
C34 N3 C35 C36 177.7(9) . . . . no
C38 N3 C35 O5 -179.6(9) . . . . no
C38 N3 C34 C29 -103.6(13) . . . . no
C6 C1 C2 C3 4(2) . . . . no
C2 C1 C6 C5 -4(2) . . . . no
C2 C1 C6 N1 176.1(12) . . . . no
C1 C2 C3 C4 -5(2) . . . . no
C2 C3 C4 C5 6(2) . . . . no
C3 C4 C5 C6 -6(2) . . . . no
C4 C5 C6 N1 -175.2(12) . . . . no
C4 C5 C6 C1 5(2) . . . . no
N1 C7 C8 O2 -113.6(10) . . . . no
O1 C7 C8 O2 66.8(14) . . . . no
N1 C7 C8 C9 9.3(11) . . . . no
O1 C7 C8 C9 -170.3(11) . . . . no
C7 C8 C9 C12 156.9(11) . . . . no
O2 C8 C9 C10 106.7(10) . . . . no
O2 C8 C9 C12 -83.6(14) . . . . no
C7 C8 C9 C10 -12.9(11) . . . . no
C8 C9 C12 C13 8(2) . . . . no
C10 C9 C12 C13 176.2(12) . . . . no
C12 C9 C10 N1 -158.2(12) . . . . no
C8 C9 C10 N1 11.6(11) . . . . no
C8 C9 C10 C11 -101.5(11) . . . . no
C12 C9 C10 C11 88.8(15) . . . . no
N1 C10 C11 F2 -54.3(15) . . . . no
N1 C10 C11 F3 -175.6(9) . . . . no
C9 C10 C11 F1 -178.6(11) . . . . no
C9 C10 C11 F2 55.3(16) . . . . no
C9 C10 C11 F3 -66.0(12) . . . . no
N1 C10 C11 F1 71.9(13) . . . . no
C9 C12 C13 C14 -115.1(15) . . . . no
C16 C15 C20 C19 -1(2) . . . . no
C16 C15 C20 N2 175.2(13) . . . . no
C20 C15 C16 C17 0(2) . . . . no
C15 C16 C17 C18 2(2) . . . . no
C16 C17 C18 C19 -4(2) . . . . no
C17 C18 C19 C20 3(2) . . . . no
C18 C19 C20 C15 -1(2) . . . . no
C18 C19 C20 N2 -177.0(13) . . . . no
O3 C21 C22 C23 -172.7(10) . . . . no
N2 C21 C22 C23 7.6(11) . . . . no
O3 C21 C22 O4 70.1(13) . . . . no
N2 C21 C22 O4 -109.6(10) . . . . no
O4 C22 C23 C24 103.2(10) . . . . no
C21 C22 C23 C26 157.5(11) . . . . no
C21 C22 C23 C24 -12.6(10) . . . . no
O4 C22 C23 C26 -86.7(13) . . . . no
C24 C23 C26 C27 176.7(11) . . . . no
C26 C23 C24 N2 -156.9(11) . . . . no
C26 C23 C24 C25 79.6(15) . . . . no
C22 C23 C26 C27 8.3(19) . . . . no
C22 C23 C24 N2 13.3(11) . . . . no
C22 C23 C24 C25 -110.2(12) . . . . no
N2 C24 C25 F6 -177.0(11) . . . . no
C23 C24 C25 F6 -59.3(16) . . . . no
C23 C24 C25 F4 178.8(11) . . . . no
C23 C24 C25 F5 62.8(15) . . . . no
N2 C24 C25 F5 -55.0(14) . . . . no
N2 C24 C25 F4 61.0(15) . . . . no
C23 C26 C27 C28 -110.7(15) . . . . no
C30 C29 C34 N3 -176.0(12) . . . . no
C30 C29 C34 C33 0.2(19) . . . . no
C34 C29 C30 C31 2(2) . . . . no
C29 C30 C31 C32 -2(2) . . . . no
C30 C31 C32 C33 0(2) . . . . no
C31 C32 C33 C34 2(2) . . . . no
C32 C33 C34 N3 174.3(12) . . . . no
C32 C33 C34 C29 -1.8(19) . . . . no
N3 C35 C36 C37 -10.2(11) . . . . no
O5 C35 C36 O6 -68.8(14) . . . . no
O5 C35 C36 C37 169.7(10) . . . . no
N3 C35 C36 O6 111.3(10) . . . . no
O6 C36 C37 C40 80.9(14) . . . . no
C35 C36 C37 C38 16.1(11) . . . . no
O6 C36 C37 C38 -103.8(10) . . . . no
C35 C36 C37 C40 -159.1(11) . . . . no
C36 C37 C40 C41 -1.3(19) . . . . no
C38 C37 C40 C41 -175.9(11) . . . . no
C40 C37 C38 C39 -79.7(14) . . . . no
C36 C37 C38 N3 -15.8(10) . . . . no
C36 C37 C38 C39 104.7(12) . . . . no
C40 C37 C38 N3 159.7(10) . . . . no
N3 C38 C39 F7 58.4(14) . . . . no
N3 C38 C39 F8 -65.5(14) . . . . no
N3 C38 C39 F9 172.6(9) . . . . no
C37 C38 C39 F7 -57.8(16) . . . . no
C37 C38 C39 F8 178.3(11) . . . . no
C37 C38 C39 F9 56.4(15) . . . . no
C37 C40 C41 C42 106.5(15) . . . . 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 N1 2.913(14) . . no
F1 C1 3.134(18) . . no
F1 C6 3.044(16) . . no
F2 O2 3.185(12) . . no
F2 N1 2.831(14) . . no
F2 C7 3.353(16) . . no
F2 C8 3.309(14) . . no
F3 C12 3.145(16) . . no
F4 N2 2.908(14) . . no
F4 C15 3.136(18) . . no
F4 C20 3.004(16) . . no
F5 O4 3.170(13) . . no
F5 N2 2.805(13) . . no
F5 C21 3.303(15) . . no
F5 C22 3.345(14) . . no
F6 C26 3.100(16) . . no
F7 C35 3.336(15) . . no
F7 N3 2.818(14) . . no
F7 C36 3.331(15) . . no
F8 N3 2.915(15) . . no
F8 C34 3.032(17) . . no
F8 C29 3.191(17) . . no
F9 C40 3.124(15) . . no
F3 H12 2.8400 . . no
F6 H42B 2.8600 . 1_455 no
F6 H26 2.7600 . . no
F9 H40 2.7700 . . no
O1 C1 3.341(16) . . no
O1 O6 2.833(13) . . no
O1 O2 3.025(13) . . no
O2 O1 3.025(13) . . no
O2 C24 3.368(14) . . no
O2 O5 2.808(12) . . no
O2 C26 3.262(13) . . no
O2 F2 3.185(12) . . no
O2 C23 3.420(12) . . no
O2 N1 3.254(10) . . no
O3 O4 2.849(13) . 2_767 no
O3 O4 3.019(12) . . no
O3 C15 3.348(16) . . no
O4 C38 3.358(13) . 2_767 no
O4 C40 3.279(12) . 2_767 no
O4 O3 2.849(13) . 2_767 no
O4 O3 3.019(12) . . no
O4 N2 3.246(10) . . no
O4 F5 3.170(13) . . no
O5 O2 2.808(12) . . no
O5 C22 3.414(13) . . no
O5 C29 3.318(14) . . no
O5 O6 3.037(12) . . no
O6 C10 3.314(14) . 2_656 no
O6 O1 2.833(13) . . no
O6 O5 3.037(12) . . no
O6 N3 3.269(10) . . no
O6 C12 3.273(13) . 2_656 no
O1 H8 2.8500 . 2_656 no
O1 H19 2.5500 . . no
O1 H6A 2.0100 . . no
O1 H14B 2.6500 . 2_656 no
O1 H2A 2.9100 . . no
O2 H13B 2.8900 . . no
O2 H24 2.5900 . . no
O3 H42C 2.6200 . . no
O3 H36 2.8700 . . no
O3 H33 2.5500 . 2_767 no
O3 H4A 2.0300 . 2_767 no
O4 H38 2.5800 . 2_767 no
O5 H22 2.8200 . . no
O5 H2A 2.0000 . . no
O5 H28C 2.9000 . . no
O5 H5 2.5600 . 2_656 no
O6 H10 2.5800 . 2_656 no
N1 F1 2.913(14) . . no
N1 O2 3.254(10) . . no
N1 F2 2.831(14) . . no
N2 O4 3.246(10) . . no
N2 F5 2.805(13) . . no
N2 F4 2.908(14) . . no
N3 O6 3.269(10) . . no
N3 F7 2.818(14) . . no
N3 F8 2.915(15) . . no
C1 C18 3.51(2) . . no
C1 C11 3.58(2) . . no
C1 F1 3.134(18) . . no
C1 O1 3.341(16) . . no
C4 C29 3.541(19) . 2_656 no
C6 F1 3.044(16) . . no
C7 C7 3.553(14) . 2_656 no
C7 F2 3.353(16) . . no
C8 F2 3.309(14) . . no
C10 O6 3.314(14) . 2_656 no
C11 C1 3.58(2) . . no
C12 F3 3.145(16) . . no
C12 O6 3.273(13) . 2_656 no
C15 O3 3.348(16) . . no
C15 C32 3.585(19) . 2_767 no
C15 F4 3.136(18) . . no
C18 C1 3.51(2) . . no
C20 F4 3.004(16) . . no
C21 F5 3.303(15) . . no
C21 C35 3.575(14) . . no
C22 F5 3.345(14) . . no
C22 O5 3.414(13) . . no
C23 O2 3.420(12) . . no
C24 O2 3.368(14) . . no
C26 F6 3.100(16) . . no
C26 O2 3.262(13) . . no
C29 O5 3.318(14) . . no
C29 C39 3.59(2) . . no
C29 C4 3.541(19) . 2_656 no
C29 F8 3.191(17) . . no
C32 C15 3.585(19) . 2_767 no
C34 F8 3.032(17) . . no
C35 C21 3.575(14) . . no
C35 F7 3.336(15) . . no
C36 F7 3.331(15) . . no
C38 O4 3.358(13) . 2_767 no
C39 C29 3.59(2) . . no
C40 O4 3.279(12) . 2_767 no
C40 F9 3.124(15) . . no
C1 H18 2.9800 . . no
C4 H29 3.0200 . 2_656 no
C5 H8 2.8700 . 2_656 no
C7 H8 3.0600 . 2_656 no
C7 H19 3.0900 . . no
C7 H6A 3.0600 . . no
C8 H13B 2.6500 . . no
C12 H41A 3.0500 . 1_455 no
C13 H8 2.8300 . . no
C15 H32 3.1000 . 2_767 no
C18 H1 3.0300 . . no
C19 H36 2.8500 . . no
C21 H36 3.0500 . . no
C22 H27B 2.6900 . . no
C26 H27A 2.9900 . 2_667 no
C27 H22 2.9300 . . no
C29 H4 3.0800 . 2_656 no
C33 H22 2.8600 . . no
C35 H22 3.0500 . . no
C35 H2A 3.0600 . . no
C35 H5 3.0700 . 2_656 no
C36 H41B 2.7200 . . no
C40 H13A 2.9200 . 1_655 no
C41 H36 2.9300 . . no
H1 C18 3.0300 . . no
H2 H42A 2.5400 . 2_766 no
H2A O5 2.0000 . . no
H2A C35 3.0600 . . no
H2A O1 2.9100 . . no
H4 C29 3.0800 . 2_656 no
H4A O3 2.0300 . 2_767 no
H5 O5 2.5600 . 2_656 no
H5 C35 3.0700 . 2_656 no
H5 H8 2.5100 . 2_656 no
H6A C7 3.0600 . . no
H6A O1 2.0100 . . no
H8 H5 2.5100 . 2_656 no
H8 C7 3.0600 . 2_656 no
H8 C5 2.8700 . 2_656 no
H8 C13 2.8300 . . no
H8 H13B 2.3200 . . no
H8 O1 2.8500 . 2_656 no
H10 H12 2.5600 . . no
H10 O6 2.5800 . 2_656 no
H12 H10 2.5600 . . no
H12 F3 2.8400 . . no
H12 H14C 2.5300 . 2_556 no
H13A C40 2.9200 . 1_455 no
H13B O2 2.8900 . . no
H13B C8 2.6500 . . no
H13B H8 2.3200 . . no
H14A H16 2.5800 . 1_445 no
H14B O1 2.6500 . 2_656 no
H14C H12 2.5300 . 2_556 no
H16 H14A 2.5800 . 1_665 no
H18 C1 2.9800 . . no
H19 O1 2.5500 . . no
H19 C7 3.0900 . . no
H19 H36 2.3900 . . no
H22 C33 2.8600 . . no
H22 C35 3.0500 . . no
H22 H27B 2.4200 . . no
H22 H33 2.4800 . . no
H22 C27 2.9300 . . no
H22 O5 2.8200 . . no
H24 O2 2.5900 . . no
H24 H26 2.5800 . . no
H26 F6 2.7600 . . no
H26 H42B 2.5600 . 1_455 no
H26 H24 2.5800 . . no
H27A C26 2.9900 . 2_667 no
H27B C22 2.6900 . . no
H27B H22 2.4200 . . no
H28B H30 2.5200 . 2_657 no
H28C O5 2.9000 . . no
H29 C4 3.0200 . 2_656 no
H30 H28B 2.5200 . 2_657 no
H32 C15 3.1000 . 2_767 no
H33 H22 2.4800 . . no
H33 O3 2.5500 . 2_767 no
H36 O3 2.8700 . . no
H36 C19 2.8500 . . no
H36 C21 3.0500 . . no
H36 C41 2.9300 . . no
H36 H19 2.3900 . . no
H36 H41B 2.4200 . . no
H38 H40 2.5500 . . no
H38 O4 2.5800 . 2_767 no
H40 F9 2.7700 . . no
H40 H38 2.5500 . . no
H41A C12 3.0500 . 1_655 no
H41B C36 2.7200 . . no
H41B H36 2.4200 . . no
H42A H2 2.5400 . 2_766 no
H42B F6 2.8600 . 1_655 no
H42B H26 2.5600 . 1_655 no
H42C O3 2.6200 . . 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)
#
O2 H2A O5 0.8200 2.0000 2.808(12) 168.00 . yes
O4 H4A O3 0.8200 2.0300 2.849(13) 175.00 2_767 yes
O6 H6A O1 0.8200 2.0100 2.833(13) 176.00 . yes
C5 H5 O5 0.9300 2.5600 3.423(15) 155.00 2_656 yes
C10 H10 O6 0.9800 2.5800 3.314(14) 132.00 2_656 yes
C19 H19 O1 0.9300 2.5500 3.422(16) 156.00 . yes
C24 H24 O2 0.9800 2.5900 3.368(14) 136.00 . yes
C33 H33 O3 0.9300 2.5500 3.428(15) 157.00 2_767 yes
C38 H38 O4 0.9800 2.5800 3.358(13) 136.00 2_767 yes



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