# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1533434'
_audit_update_record             
;
2017-02-17 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H18 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            'C19 H18 N2 O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         322.35
_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'
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                   16.456(13)
_cell_length_b                   6.808(5)
_cell_length_c                   15.922(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.027(12)
_cell_angle_gamma                90
_cell_volume                     1665(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293
_cell_measurement_reflns_used    1751
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      25.4
_cell_special_details            
;
;

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    0.088
_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  0.991

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

# 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            12506
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.35
_reflns_number_total             3034
_reflns_number_gt                1232
_reflns_threshold_expression     >2sigma(I)

_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_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)+(0.1210P)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     SHELXL
_refine_ls_extinction_coef       0.012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3034
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.2478
_refine_ls_wR_factor_gt          0.1910
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.080

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

# 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
O1 O Uani 0.33771(19) 0.3052(5) 0.3737(2) 1.000 0.0827(12) . .
O2 O Uani 0.1721(2) 1.2443(4) 0.4576(2) 1.000 0.0791(12) . .
O3 O Uani 0.0418(2) 1.1807(5) 0.4486(2) 1.000 0.0872(14) . .
N1 N Uani 0.1821(3) 1.2087(6) 0.1929(3) 1.000 0.0808(16) . .
N2 N Uani 0.1081(2) 1.1387(5) 0.43533(19) 1.000 0.0557(11) . .
C1 C Uani 0.3960(3) 0.8115(6) 0.2001(3) 1.000 0.0622(16) . .
C2 C Uani 0.4636(3) 0.7921(8) 0.1692(3) 1.000 0.0779(19) . .
C3 C Uani 0.4683(3) 0.6354(8) 0.1177(3) 1.000 0.0769(19) . .
C4 C Uani 0.4044(3) 0.4942(7) 0.0987(3) 1.000 0.0768(19) . .
C5 C Uani 0.3368(3) 0.5090(6) 0.1301(2) 1.000 0.0594(17) . .
C6 C Uani 0.3315(2) 0.6683(5) 0.1818(2) 1.000 0.0473(12) . .
C7 C Uani 0.2567(2) 0.6915(5) 0.2128(2) 1.000 0.0407(11) . .
C8 C Uani 0.1707(2) 0.7185(5) 0.1365(2) 1.000 0.0483(12) . .
C9 C Uani 0.1662(3) 0.9110(5) 0.0862(2) 1.000 0.0567(14) . .
C10 C Uani 0.1757(3) 1.0812(6) 0.1443(3) 1.000 0.0544(12) . .
C11 C Uani 0.2650(2) 0.6971(5) 0.2994(2) 1.000 0.0426(11) . .
C12 C Uani 0.3493(2) 0.6639(6) 0.3764(2) 1.000 0.0535(14) . .
C13 C Uani 0.3477(3) 0.4759(7) 0.4263(3) 1.000 0.0661(16) . .
C14 C Uani 0.1888(2) 0.7367(5) 0.3263(2) 1.000 0.0430(11) . .
C15 C Uani 0.1844(2) 0.9109(5) 0.3703(2) 1.000 0.0459(12) . .
C16 C Uani 0.1122(2) 0.9497(5) 0.3911(2) 1.000 0.0469(11) . .
C17 C Uani 0.0430(2) 0.8215(6) 0.3738(2) 1.000 0.0537(12) . .
C18 C Uani 0.0481(2) 0.6471(6) 0.3321(2) 1.000 0.0567(14) . .
C19 C Uani 0.1200(2) 0.6037(5) 0.3094(2) 1.000 0.0522(12) . .
H1 H Uiso 0.39330 0.92150 0.23360 1.000 0.0740 calc R
H1A H Uiso 0.29190 0.31140 0.33040 1.000 0.1240 calc R
H2 H Uiso 0.50690 0.88750 0.18370 1.000 0.0930 calc R
H3 H Uiso 0.51360 0.62440 0.09590 1.000 0.0920 calc R
H4 H Uiso 0.40690 0.38630 0.06390 1.000 0.0920 calc R
H5 H Uiso 0.29450 0.41140 0.11640 1.000 0.0720 calc R
H8A H Uiso 0.12410 0.71560 0.16040 1.000 0.0580 calc R
H8B H Uiso 0.16170 0.60990 0.09470 1.000 0.0580 calc R
H9A H Uiso 0.21200 0.91290 0.06120 1.000 0.0680 calc R
H9B H Uiso 0.11080 0.91880 0.03660 1.000 0.0680 calc R
H12A H Uiso 0.36020 0.77370 0.41780 1.000 0.0640 calc R
H12B H Uiso 0.39650 0.65800 0.35360 1.000 0.0640 calc R
H13A H Uiso 0.40150 0.46590 0.47790 1.000 0.0790 calc R
H13B H Uiso 0.30010 0.48270 0.44870 1.000 0.0790 calc R
H15 H Uiso 0.23020 1.00030 0.38540 1.000 0.0550 calc R
H17 H Uiso -0.00470 0.85160 0.38970 1.000 0.0640 calc R
H18 H Uiso 0.00260 0.55710 0.31900 1.000 0.0680 calc R
H19 H Uiso 0.12250 0.48380 0.28240 1.000 0.0630 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
O1 C13 1.407(6) . . yes
O2 N2 1.218(5) . . yes
O3 N2 1.217(5) . . yes
O1 H1A 0.8200 . . no
N1 C10 1.142(6) . . yes
N2 C16 1.480(5) . . yes
C1 C2 1.375(7) . . no
C1 C6 1.393(6) . . no
C2 C3 1.365(7) . . no
C3 C4 1.376(7) . . no
C4 C5 1.377(7) . . no
C5 C6 1.383(5) . . no
C6 C7 1.490(5) . . no
C7 C11 1.337(4) . . no
C7 C8 1.510(5) . . no
C8 C9 1.524(5) . . no
C9 C10 1.456(5) . . no
C11 C12 1.503(5) . . no
C11 C14 1.488(5) . . no
C12 C13 1.512(6) . . no
C14 C19 1.398(5) . . no
C14 C15 1.393(5) . . no
C15 C16 1.369(5) . . no
C16 C17 1.382(5) . . no
C17 C18 1.378(6) . . no
C18 C19 1.387(5) . . 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 H8A 0.9700 . . no
C8 H8B 0.9700 . . no
C9 H9A 0.9700 . . no
C9 H9B 0.9700 . . no
C12 H12A 0.9700 . . no
C12 H12B 0.9700 . . no
C13 H13A 0.9700 . . no
C13 H13B 0.9700 . . no
C15 H15 0.9300 . . no
C17 H17 0.9300 . . no
C18 H18 0.9300 . . no
C19 H19 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
C13 O1 H1A 109.00 . . . no
O2 N2 O3 123.1(3) . . . yes
O3 N2 C16 118.9(3) . . . yes
O2 N2 C16 118.0(3) . . . yes
C2 C1 C6 120.8(4) . . . no
C1 C2 C3 121.2(5) . . . no
C2 C3 C4 118.3(5) . . . no
C3 C4 C5 121.5(4) . . . no
C4 C5 C6 120.3(4) . . . no
C1 C6 C5 117.9(4) . . . no
C1 C6 C7 121.0(3) . . . no
C5 C6 C7 121.1(3) . . . no
C6 C7 C11 123.7(3) . . . no
C8 C7 C11 123.1(3) . . . no
C6 C7 C8 113.2(3) . . . no
C7 C8 C9 112.5(3) . . . no
C8 C9 C10 112.1(3) . . . no
N1 C10 C9 176.5(5) . . . yes
C7 C11 C14 121.2(3) . . . no
C12 C11 C14 114.8(3) . . . no
C7 C11 C12 124.1(3) . . . no
C11 C12 C13 111.8(3) . . . no
O1 C13 C12 114.0(3) . . . yes
C11 C14 C19 122.4(3) . . . no
C15 C14 C19 117.6(3) . . . no
C11 C14 C15 120.0(3) . . . no
C14 C15 C16 119.5(3) . . . no
N2 C16 C17 118.0(3) . . . yes
C15 C16 C17 123.7(3) . . . no
N2 C16 C15 118.3(3) . . . yes
C16 C17 C18 116.9(3) . . . no
C17 C18 C19 121.0(3) . . . no
C14 C19 C18 121.3(3) . . . no
C2 C1 H1 120.00 . . . no
C6 C1 H1 120.00 . . . no
C1 C2 H2 119.00 . . . no
C3 C2 H2 119.00 . . . no
C2 C3 H3 121.00 . . . no
C4 C3 H3 121.00 . . . no
C3 C4 H4 119.00 . . . no
C5 C4 H4 119.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
C7 C8 H8A 109.00 . . . no
C7 C8 H8B 109.00 . . . no
C9 C8 H8A 109.00 . . . no
C9 C8 H8B 109.00 . . . no
H8A C8 H8B 108.00 . . . no
C8 C9 H9A 109.00 . . . no
C8 C9 H9B 109.00 . . . no
C10 C9 H9A 109.00 . . . no
C10 C9 H9B 109.00 . . . no
H9A C9 H9B 108.00 . . . no
C11 C12 H12A 109.00 . . . no
C11 C12 H12B 109.00 . . . no
C13 C12 H12A 109.00 . . . no
C13 C12 H12B 109.00 . . . no
H12A C12 H12B 108.00 . . . no
O1 C13 H13A 109.00 . . . no
O1 C13 H13B 109.00 . . . no
C12 C13 H13A 109.00 . . . no
C12 C13 H13B 109.00 . . . no
H13A C13 H13B 108.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C16 C17 H17 121.00 . . . no
C18 C17 H17 122.00 . . . no
C17 C18 H18 119.00 . . . no
C19 C18 H18 120.00 . . . no
C14 C19 H19 119.00 . . . no
C18 C19 H19 119.00 . . . 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 N2 C16 C17 173.8(3) . . . . no
O2 N2 C16 C15 -5.7(4) . . . . no
O3 N2 C16 C15 175.1(3) . . . . no
O3 N2 C16 C17 -5.5(5) . . . . no
C6 C1 C2 C3 1.9(7) . . . . no
C2 C1 C6 C7 -178.2(4) . . . . no
C2 C1 C6 C5 -1.4(6) . . . . no
C1 C2 C3 C4 -1.3(7) . . . . no
C2 C3 C4 C5 0.3(7) . . . . no
C3 C4 C5 C6 0.2(6) . . . . no
C4 C5 C6 C7 177.2(3) . . . . no
C4 C5 C6 C1 0.4(5) . . . . no
C1 C6 C7 C8 112.7(4) . . . . no
C1 C6 C7 C11 -64.3(5) . . . . no
C5 C6 C7 C8 -64.0(4) . . . . no
C5 C6 C7 C11 119.0(4) . . . . no
C8 C7 C11 C12 177.9(3) . . . . no
C6 C7 C11 C12 -5.4(6) . . . . no
C6 C7 C11 C14 175.0(3) . . . . no
C6 C7 C8 C9 -66.2(4) . . . . no
C11 C7 C8 C9 110.9(4) . . . . no
C8 C7 C11 C14 -1.8(5) . . . . no
C7 C8 C9 C10 -61.0(5) . . . . no
C7 C11 C14 C15 -112.2(4) . . . . no
C12 C11 C14 C19 -111.6(4) . . . . no
C7 C11 C14 C19 68.1(5) . . . . no
C12 C11 C14 C15 68.1(4) . . . . no
C7 C11 C12 C13 -112.6(4) . . . . no
C14 C11 C12 C13 67.1(4) . . . . no
C11 C12 C13 O1 62.7(5) . . . . no
C11 C14 C15 C16 177.1(3) . . . . no
C19 C14 C15 C16 -3.2(4) . . . . no
C15 C14 C19 C18 2.7(5) . . . . no
C11 C14 C19 C18 -177.6(3) . . . . no
C14 C15 C16 N2 -178.1(3) . . . . no
C14 C15 C16 C17 2.4(5) . . . . no
N2 C16 C17 C18 179.6(3) . . . . no
C15 C16 C17 C18 -0.9(5) . . . . no
C16 C17 C18 C19 0.4(5) . . . . no
C17 C18 C19 C14 -1.3(5) . . . . 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
O1 N1 3.160(6) . 1_545 no
O1 C3 3.351(7) . 2_645 no
O2 C10 3.182(6) . 4_575 no
O2 C19 3.292(5) . 1_565 no
O2 C9 3.139(5) . 4_575 no
O3 C8 3.276(6) . 2_555 no
O1 H3 2.6200 . 2_645 no
O1 H15 2.7800 . 1_545 no
O2 H15 2.4000 . . no
O2 H5 2.8100 . 4_565 no
O2 H9A 2.8000 . 4_575 no
O2 H13B 2.7000 . 1_565 no
O3 H17 2.4400 . . no
O3 H8A 2.6700 . 2_555 no
O3 H17 2.8600 . 3_576 no
N1 O1 3.160(6) . 1_565 no
N1 H1A 2.3900 . 1_565 no
N1 H5 2.9000 . 1_565 no
N1 H19 2.7400 . 1_565 no
N1 H17 2.9100 . 2_555 no
N2 H8B 2.9100 . 4_565 no
C1 C12 3.321(6) . . no
C3 O1 3.351(7) . 2_655 no
C8 C19 3.246(5) . . no
C8 O3 3.276(6) . 2_545 no
C9 O2 3.139(5) . 4_574 no
C10 C11 3.534(6) . . no
C10 O2 3.182(6) . 4_574 no
C11 C10 3.534(6) . . no
C12 C1 3.321(6) . . no
C19 C8 3.246(5) . . no
C19 O2 3.292(5) . 1_545 no
C1 H12B 2.6600 . . no
C3 H1 3.0100 . 2_645 no
C5 H8B 2.8200 . . no
C6 H9A 2.7600 . . no
C6 H12B 2.5600 . . no
C8 H5 3.0200 . . no
C11 H1 3.0800 . . no
C11 H1A 2.6800 . . no
C12 H15 3.0500 . . no
C14 H13B 2.7500 . . no
C14 H8A 2.4700 . . no
C15 H12A 2.8700 . . no
C16 H8B 3.0700 . 4_565 no
C17 H9B 2.9300 . 4_565 no
C18 H9B 3.0800 . 4_565 no
C19 H8A 2.5200 . . no
H1 C11 3.0800 . . no
H1 C3 3.0100 . 2_655 no
H1A N1 2.3900 . 1_545 no
H1A C11 2.6800 . . no
H3 O1 2.6200 . 2_655 no
H5 N1 2.9000 . 1_545 no
H5 C8 3.0200 . . no
H5 H8B 2.4900 . . no
H5 O2 2.8100 . 4_564 no
H8A C14 2.4700 . . no
H8A C19 2.5200 . . no
H8A H19 2.5100 . . no
H8A O3 2.6700 . 2_545 no
H8B C5 2.8200 . . no
H8B H5 2.4900 . . no
H8B N2 2.9100 . 4_564 no
H8B C16 3.0700 . 4_564 no
H9A C6 2.7600 . . no
H9A O2 2.8000 . 4_574 no
H9B C17 2.9300 . 4_564 no
H9B C18 3.0800 . 4_564 no
H12A C15 2.8700 . . no
H12A H15 2.5400 . . no
H12B C1 2.6600 . . no
H12B C6 2.5600 . . no
H13B O2 2.7000 . 1_545 no
H13B C14 2.7500 . . no
H15 O1 2.7800 . 1_565 no
H15 O2 2.4000 . . no
H15 C12 3.0500 . . no
H15 H12A 2.5400 . . no
H17 O3 2.4400 . . no
H17 N1 2.9100 . 2_545 no
H17 O3 2.8600 . 3_576 no
H19 N1 2.7400 . 1_545 no
H19 H8A 2.5100 . . 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)
#
O1 H1A N1 0.8200 2.3900 3.160(6) 157.00 1_545 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
