# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1492781'
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-12-16 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 Cl 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            'C20 H16 Cl N O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         337.79
_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'
Cl Cl 0.1484 0.1585 '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           Orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z

_cell_length_a                   7.8745(17)
_cell_length_b                   19.699(4)
_cell_length_c                   21.755(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3374.6(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3510
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      25.3
_cell_special_details            
;
;

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_T_max  0.954

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

# 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 Loop
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_reflns_number            19869
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3017
_reflns_number_gt                1861
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_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    'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXTL (Bruker, 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)+(0.0557P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3017
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1126
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_restrained_S_all      0.879
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.065

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

# 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
Cl1 Cl Uani 1.32063(10) 0.12612(3) 0.31929(3) 1.000 0.0639(3) . .
O1 O Uani 0.9936(3) 0.50668(7) 0.13143(8) 1.000 0.0723(8) . .
O2 O Uani 0.6688(2) 0.49072(8) 0.08269(8) 1.000 0.0664(7) . .
N1 N Uani 1.0650(3) 0.35620(8) 0.27638(7) 1.000 0.0429(7) . .
C1 C Uani 1.2098(3) 0.22577(10) 0.16608(10) 1.000 0.0450(8) . .
C2 C Uani 1.2681(3) 0.17772(10) 0.20570(10) 1.000 0.0481(9) . .
C3 C Uani 1.2554(3) 0.18944(10) 0.26902(10) 1.000 0.0444(8) . .
C4 C Uani 1.1915(3) 0.24817(10) 0.29175(10) 1.000 0.0425(8) . .
C5 C Uani 1.1305(3) 0.29825(10) 0.25105(9) 1.000 0.0378(7) . .
C6 C Uani 1.0052(3) 0.40339(10) 0.23964(10) 1.000 0.0424(8) . .
C7 C Uani 1.0044(3) 0.39591(10) 0.17417(9) 1.000 0.0404(8) . .
C8 C Uani 1.0679(3) 0.33802(10) 0.14807(9) 1.000 0.0391(8) . .
C9 C Uani 1.1374(3) 0.28656(10) 0.18720(9) 1.000 0.0371(7) . .
C10 C Uani 1.0667(3) 0.32918(10) 0.08005(9) 1.000 0.0384(7) . .
C11 C Uani 1.1525(3) 0.37417(10) 0.04226(10) 1.000 0.0460(8) . .
C12 C Uani 1.1437(3) 0.36816(11) -0.02084(10) 1.000 0.0505(9) . .
C13 C Uani 1.0503(3) 0.31721(11) -0.04690(10) 1.000 0.0514(9) . .
C14 C Uani 0.9663(4) 0.27125(11) -0.00994(10) 1.000 0.0520(9) . .
C15 C Uani 0.9743(3) 0.27707(10) 0.05311(10) 1.000 0.0463(8) . .
C16 C Uani 0.9356(4) 0.46626(11) 0.26976(11) 1.000 0.0566(10) . .
C17 C Uani 0.9293(3) 0.45105(11) 0.13512(10) 1.000 0.0485(9) . .
C18 C Uani 0.7700(4) 0.43423(12) 0.10180(12) 1.000 0.0550(10) . .
C19 C Uani 0.7503(4) 0.45104(13) 0.03656(12) 1.000 0.0564(10) . .
C20 C Uani 0.6413(5) 0.41263(15) -0.00642(16) 1.000 0.1000(16) . .
H1 H Uiso 1.21810 0.21820 0.12400 1.000 0.0540 calc R
H2 H Uiso 1.31570 0.13770 0.19100 1.000 0.0580 calc R
H4 H Uiso 1.18800 0.25540 0.33400 1.000 0.0510 calc R
H11 H Uiso 1.21670 0.40880 0.05960 1.000 0.0550 calc R
H12 H Uiso 1.20150 0.39880 -0.04570 1.000 0.0610 calc R
H13 H Uiso 1.04350 0.31350 -0.08950 1.000 0.0620 calc R
H14 H Uiso 0.90410 0.23620 -0.02770 1.000 0.0620 calc R
H15 H Uiso 0.91740 0.24590 0.07780 1.000 0.0560 calc R
H16A H Uiso 0.94170 0.46150 0.31360 1.000 0.0850 calc R
H16B H Uiso 0.81940 0.47250 0.25760 1.000 0.0850 calc R
H16C H Uiso 1.00120 0.50490 0.25720 1.000 0.0850 calc R
H18 H Uiso 0.707(3) 0.3978(12) 0.1171(11) 1.000 0.070(8) . .
H19 H Uiso 0.846(4) 0.4770(11) 0.0190(11) 1.000 0.064(8) . .
H20A H Uiso 0.71110 0.38970 -0.03610 1.000 0.1490 calc R
H20B H Uiso 0.56600 0.44340 -0.02720 1.000 0.1490 calc R
H20C H Uiso 0.57600 0.37980 0.01610 1.000 0.1490 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
Cl1 C3 1.737(2) . . yes
O1 C17 1.210(3) . . yes
O2 C18 1.431(3) . . yes
O2 C19 1.425(3) . . yes
N1 C5 1.369(3) . . yes
N1 C6 1.313(3) . . yes
C1 C2 1.360(3) . . no
C1 C9 1.404(3) . . no
C2 C3 1.400(3) . . no
C3 C4 1.355(3) . . no
C4 C5 1.410(3) . . no
C5 C9 1.409(3) . . no
C6 C7 1.432(3) . . no
C6 C16 1.505(3) . . no
C7 C8 1.369(3) . . no
C7 C17 1.500(3) . . no
C8 C9 1.432(3) . . no
C8 C10 1.490(3) . . no
C10 C11 1.385(3) . . no
C10 C15 1.388(3) . . no
C11 C12 1.380(3) . . no
C12 C13 1.367(3) . . no
C13 C14 1.380(3) . . no
C14 C15 1.378(3) . . no
C17 C18 1.486(4) . . no
C18 C19 1.466(4) . . no
C19 C20 1.478(5) . . no
C1 H1 0.9300 . . no
C2 H2 0.9300 . . no
C4 H4 0.9300 . . no
C11 H11 0.9300 . . no
C12 H12 0.9300 . . no
C13 H13 0.9300 . . no
C14 H14 0.9300 . . no
C15 H15 0.9300 . . no
C16 H16A 0.9600 . . no
C16 H16B 0.9600 . . no
C16 H16C 0.9600 . . no
C18 H18 0.93(2) . . no
C19 H19 0.99(3) . . no
C20 H20A 0.9600 . . no
C20 H20B 0.9600 . . no
C20 H20C 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
C18 O2 C19 61.77(16) . . . yes
C5 N1 C6 118.72(17) . . . yes
C2 C1 C9 121.6(2) . . . no
C1 C2 C3 118.99(19) . . . no
Cl1 C3 C2 118.68(16) . . . yes
Cl1 C3 C4 119.56(17) . . . yes
C2 C3 C4 121.8(2) . . . no
C3 C4 C5 119.7(2) . . . no
N1 C5 C4 117.33(18) . . . yes
N1 C5 C9 123.22(18) . . . yes
C4 C5 C9 119.45(19) . . . no
N1 C6 C7 122.28(19) . . . yes
N1 C6 C16 116.63(19) . . . yes
C7 C6 C16 121.09(19) . . . no
C6 C7 C8 119.79(18) . . . no
C6 C7 C17 119.37(18) . . . no
C8 C7 C17 120.82(18) . . . no
C7 C8 C9 118.86(18) . . . no
C7 C8 C10 120.47(18) . . . no
C9 C8 C10 120.66(18) . . . no
C1 C9 C5 118.54(19) . . . no
C1 C9 C8 124.36(18) . . . no
C5 C9 C8 117.10(18) . . . no
C8 C10 C11 120.78(19) . . . no
C8 C10 C15 120.60(19) . . . no
C11 C10 C15 118.58(19) . . . no
C10 C11 C12 120.8(2) . . . no
C11 C12 C13 120.2(2) . . . no
C12 C13 C14 119.9(2) . . . no
C13 C14 C15 120.2(2) . . . no
C10 C15 C14 120.4(2) . . . no
O1 C17 C7 121.9(2) . . . yes
O1 C17 C18 121.5(2) . . . yes
C7 C17 C18 116.58(19) . . . no
O2 C18 C17 116.01(19) . . . yes
O2 C18 C19 58.92(16) . . . yes
C17 C18 C19 120.8(2) . . . no
O2 C19 C18 59.31(16) . . . yes
O2 C19 C20 117.7(3) . . . yes
C18 C19 C20 124.0(3) . . . no
C2 C1 H1 119.00 . . . no
C9 C1 H1 119.00 . . . no
C1 C2 H2 121.00 . . . no
C3 C2 H2 120.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C11 C12 H12 120.00 . . . no
C13 C12 H12 120.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
C13 C14 H14 120.00 . . . no
C15 C14 H14 120.00 . . . no
C10 C15 H15 120.00 . . . no
C14 C15 H15 120.00 . . . no
C6 C16 H16A 110.00 . . . no
C6 C16 H16B 109.00 . . . no
C6 C16 H16C 109.00 . . . no
H16A C16 H16B 110.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 109.00 . . . no
O2 C18 H18 113.9(15) . . . no
C17 C18 H18 116.5(15) . . . no
C19 C18 H18 117.6(15) . . . no
O2 C19 H19 109.4(14) . . . no
C18 C19 H19 114.3(15) . . . no
C20 C19 H19 117.6(14) . . . no
C19 C20 H20A 109.00 . . . no
C19 C20 H20B 109.00 . . . no
C19 C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 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
C18 O2 C19 C20 115.0(3) . . . . no
C19 O2 C18 C17 111.7(3) . . . . no
C5 N1 C6 C16 -179.7(2) . . . . no
C6 N1 C5 C4 -179.1(2) . . . . no
C5 N1 C6 C7 0.8(4) . . . . no
C6 N1 C5 C9 0.1(4) . . . . no
C9 C1 C2 C3 0.0(3) . . . . no
C2 C1 C9 C8 -177.6(2) . . . . no
C2 C1 C9 C5 1.9(3) . . . . no
C1 C2 C3 Cl1 176.91(18) . . . . no
C1 C2 C3 C4 -2.1(4) . . . . no
C2 C3 C4 C5 2.2(4) . . . . no
Cl1 C3 C4 C5 -176.80(18) . . . . no
C3 C4 C5 C9 -0.2(3) . . . . no
C3 C4 C5 N1 179.1(2) . . . . no
C4 C5 C9 C8 177.7(2) . . . . no
N1 C5 C9 C8 -1.5(3) . . . . no
N1 C5 C9 C1 179.0(2) . . . . no
C4 C5 C9 C1 -1.8(3) . . . . no
N1 C6 C7 C8 -0.1(4) . . . . no
C16 C6 C7 C17 -1.4(3) . . . . no
N1 C6 C7 C17 178.2(2) . . . . no
C16 C6 C7 C8 -179.7(2) . . . . no
C17 C7 C8 C9 -179.6(2) . . . . no
C6 C7 C8 C9 -1.3(3) . . . . no
C6 C7 C17 O1 67.1(3) . . . . no
C6 C7 C17 C18 -112.0(2) . . . . no
C17 C7 C8 C10 1.2(3) . . . . no
C8 C7 C17 C18 66.3(3) . . . . no
C6 C7 C8 C10 179.5(2) . . . . no
C8 C7 C17 O1 -114.6(3) . . . . no
C7 C8 C9 C1 -178.5(2) . . . . no
C7 C8 C9 C5 2.1(3) . . . . no
C10 C8 C9 C5 -178.7(2) . . . . no
C7 C8 C10 C11 60.2(3) . . . . no
C9 C8 C10 C11 -119.0(2) . . . . no
C9 C8 C10 C15 63.4(3) . . . . no
C10 C8 C9 C1 0.8(4) . . . . no
C7 C8 C10 C15 -117.4(2) . . . . no
C8 C10 C11 C12 -176.4(2) . . . . no
C11 C10 C15 C14 -1.1(3) . . . . no
C8 C10 C15 C14 176.6(2) . . . . no
C15 C10 C11 C12 1.3(3) . . . . no
C10 C11 C12 C13 -0.3(3) . . . . no
C11 C12 C13 C14 -0.8(4) . . . . no
C12 C13 C14 C15 0.9(4) . . . . no
C13 C14 C15 C10 0.1(4) . . . . no
O1 C17 C18 O2 -20.0(3) . . . . no
C7 C17 C18 O2 159.2(2) . . . . no
C7 C17 C18 C19 -133.1(2) . . . . no
O1 C17 C18 C19 47.8(3) . . . . no
C17 C18 C19 O2 -103.7(2) . . . . no
C17 C18 C19 C20 151.7(3) . . . . no
O2 C18 C19 C20 -104.6(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
Cl1 O2 3.4159(19) . 4_745 no
Cl1 H16C 3.0800 . 7_745 no
Cl1 H12 3.1200 . 8_555 no
O1 O2 2.787(3) . . no
O1 C16 3.146(3) . . no
O2 Cl1 3.4159(19) . 4_755 no
O2 O1 2.787(3) . . no
O1 H19 2.77(3) . . no
O1 H16C 2.7400 . . no
O2 H12 2.5400 . 5_765 no
O2 H20B 2.5600 . 5_665 no
N1 H18 2.70(2) . 6_555 no
C1 C15 3.240(3) . . no
C10 C19 3.587(4) . . no
C10 C18 3.157(4) . . no
C11 C17 3.076(3) . . no
C11 C19 3.513(4) . . no
C11 C18 3.486(4) . . no
C15 C1 3.240(3) . . no
C16 O1 3.146(3) . . no
C17 C11 3.076(3) . . no
C18 C11 3.486(4) . . no
C18 C10 3.157(4) . . no
C19 C11 3.513(4) . . no
C19 C10 3.587(4) . . no
C1 H15 3.0200 . . no
C4 H13 3.0800 . 8_555 no
C6 H16B 2.8200 . 6_555 no
C7 H11 3.0100 . . no
C9 H15 3.0500 . . no
C10 H1 2.6700 . . no
C11 H14 2.9600 . 3_555 no
C12 H14 3.0900 . 3_555 no
C12 H19 3.05(2) . 5_765 no
C13 H20A 3.0400 . . no
C15 H1 2.7200 . . no
C16 H16B 3.0800 . 6_555 no
C17 H16B 2.8300 . . no
C17 H16C 2.9200 . . no
C17 H11 2.9200 . . no
C19 H12 2.9900 . 5_765 no
H1 C10 2.6700 . . no
H1 C15 2.7200 . . no
H4 H13 2.4300 . 8_555 no
H11 C7 3.0100 . . no
H11 C17 2.9200 . . no
H12 O2 2.5400 . 5_765 no
H12 C19 2.9900 . 5_765 no
H12 H19 2.5400 . 5_765 no
H12 Cl1 3.1200 . 8_554 no
H13 C4 3.0800 . 8_554 no
H13 H4 2.4300 . 8_554 no
H14 C11 2.9600 . 3_455 no
H14 C12 3.0900 . 3_455 no
H15 C1 3.0200 . . no
H15 C9 3.0500 . . no
H16B C17 2.8300 . . no
H16B C6 2.8200 . 6_455 no
H16B C16 3.0800 . 6_455 no
H16C O1 2.7400 . . no
H16C C17 2.9200 . . no
H16C Cl1 3.0800 . 7_755 no
H18 H20C 2.4500 . . no
H18 N1 2.70(2) . 6_455 no
H19 O1 2.77(3) . . no
H19 C12 3.05(2) . 5_765 no
H19 H12 2.5400 . 5_765 no
H20A C13 3.0400 . . no
H20B O2 2.5600 . 5_665 no
H20C H18 2.4500 . . 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)
#
C12 H12 O2 0.9300 2.5400 3.423(3) 160.00 5_765 yes
C20 H20B O2 0.9600 2.5600 3.513(4) 171.00 5_665 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
