# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1405318'
_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H21 Cl N4 O6'
_chemical_formula_sum            'C19 H21 Cl N4 O6'
_chemical_formula_weight         436.85
_chemical_absolute_configuration unk

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.960(2)
_cell_length_b                   8.9114(18)
_cell_length_c                   12.427(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.91(3)
_cell_angle_gamma                90.00
_cell_volume                     1060.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2443
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      22.17

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9161
_exptl_absorpt_correction_T_max  0.9463
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7221
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3709
_reflns_number_gt                3057
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT  A '
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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)+(0.0434P)²+0.0465P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(7)
_refine_ls_number_reflns         3709
_refine_ls_number_parameters     274
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.82009(8) 0.12138(9) 0.62494(6) 0.0745(3) Uani 1 1 d . . .
C1 C 0.7366(2) 0.2154(3) 0.7096(2) 0.0452(6) Uani 1 1 d . . .
C2 C 0.7018(3) 0.2473(3) 0.8809(2) 0.0533(7) Uani 1 1 d . . .
H2 H 0.7211 0.2134 0.9543 0.064 Uiso 1 1 calc R . .
C3 C 0.5897(2) 0.4002(3) 0.74726(18) 0.0397(5) Uani 1 1 d . . .
C4 C 0.6447(2) 0.3324(3) 0.66837(18) 0.0418(6) Uani 1 1 d . . .
C5 C 0.5136(3) 0.5062(3) 0.58452(19) 0.0509(6) Uani 1 1 d . . .
H5 H 0.4660 0.5721 0.5291 0.061 Uiso 1 1 calc R . .
C6 C 0.4422(2) 0.6276(3) 0.74846(17) 0.0394(5) Uani 1 1 d . . .
C7 C 0.3434(3) 0.7338(3) 0.6672(2) 0.0442(6) Uani 1 1 d . . .
H7A H 0.2527 0.6877 0.6369 0.053 Uiso 1 1 calc R . .
H7B H 0.3814 0.7614 0.6059 0.053 Uiso 1 1 calc R . .
C8 C 0.3322(2) 0.8722(3) 0.73884(19) 0.0423(5) Uani 1 1 d . . .
C9 C 0.4676(2) 0.8715(3) 0.8376(2) 0.0503(6) Uani 1 1 d . . .
H9A H 0.5200 0.9633 0.8377 0.060 Uiso 1 1 calc R . .
H9B H 0.4446 0.8639 0.9084 0.060 Uiso 1 1 calc R . .
C10 C 0.5537(2) 0.7355(3) 0.8211(2) 0.0462(6) Uani 1 1 d . . .
H10 H 0.5976 0.6888 0.8936 0.055 Uiso 1 1 calc R . .
C11 C 0.6626(3) 0.7733(3) 0.7631(2) 0.0589(7) Uani 1 1 d . . .
H11 H 0.6368 0.8388 0.7027 0.071 Uiso 1 1 calc R . .
C12 C 0.7879(3) 0.7239(5) 0.7890(3) 0.0870(11) Uani 1 1 d . . .
H12A H 0.8184 0.6582 0.8489 0.104 Uiso 1 1 calc R . .
H12B H 0.8486 0.7538 0.7480 0.104 Uiso 1 1 calc R . .
C13 C 0.3630(3) 0.5477(3) 0.8218(2) 0.0457(6) Uani 1 1 d . . .
C14 C 0.2077(4) 0.3484(4) 0.8275(3) 0.0816(10) Uani 1 1 d . . .
H14A H 0.2633 0.3381 0.9045 0.098 Uiso 1 1 calc R . .
H14B H 0.1907 0.2486 0.7954 0.098 Uiso 1 1 calc R . .
C15 C 0.0732(4) 0.4191(5) 0.8252(5) 0.1343(19) Uani 1 1 d . . .
H15A H 0.0899 0.5148 0.8619 0.201 Uiso 1 1 calc R . .
H15B H 0.0230 0.3558 0.8633 0.201 Uiso 1 1 calc R . .
H15C H 0.0192 0.4326 0.7490 0.201 Uiso 1 1 calc R . .
C16 C 0.2023(3) 0.8654(3) 0.7794(2) 0.0477(6) Uani 1 1 d . . .
C17 C 0.0850(3) 0.9785(4) 0.8989(2) 0.0695(8) Uani 1 1 d . . .
H17A H 0.0018 1.0008 0.8407 0.104 Uiso 1 1 calc R . .
H17B H 0.1002 1.0550 0.9553 0.104 Uiso 1 1 calc R . .
H17C H 0.0749 0.8830 0.9317 0.104 Uiso 1 1 calc R . .
C18 C 0.3231(3) 1.0136(3) 0.6655(2) 0.0544(7) Uani 1 1 d . . .
C19 C 0.1715(5) 1.1578(4) 0.5241(3) 0.1111(15) Uani 1 1 d . . .
H19A H 0.1896 1.2502 0.5652 0.167 Uiso 1 1 calc R . .
H19B H 0.0767 1.1569 0.4782 0.167 Uiso 1 1 calc R . .
H19C H 0.2337 1.1491 0.4774 0.167 Uiso 1 1 calc R . .
N1 N 0.7657(2) 0.1738(2) 0.81464(17) 0.0507(5) Uani 1 1 d . . .
N2 N 0.6140(2) 0.3631(2) 0.85426(16) 0.0491(5) Uani 1 1 d . . .
N3 N 0.5045(2) 0.5133(2) 0.69202(15) 0.0401(4) Uani 1 1 d . . .
N4 N 0.5948(2) 0.3994(3) 0.56547(16) 0.0552(6) Uani 1 1 d . . .
O1 O 0.28532(19) 0.4356(2) 0.76554(15) 0.0572(5) Uani 1 1 d . . .
O2 O 0.3681(2) 0.5833(2) 0.91424(16) 0.0687(6) Uani 1 1 d . . .
O3 O 0.1108(2) 0.7744(2) 0.7502(2) 0.0791(7) Uani 1 1 d . . .
O4 O 0.20260(19) 0.9733(2) 0.85240(15) 0.0577(5) Uani 1 1 d . . .
O5 O 0.1938(2) 1.0317(3) 0.60215(17) 0.0783(6) Uani 1 1 d . . .
O6 O 0.4191(3) 1.0913(2) 0.66305(19) 0.0834(7) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C1 1.726(2) . ?
C1 N1 1.311(3) . ?
C1 C4 1.390(3) . ?
C2 N2 1.335(3) . ?
C2 N1 1.341(3) . ?
C2 H2 0.9300 . ?
C3 N2 1.326(3) . ?
C3 N3 1.374(3) . ?
C3 C4 1.386(3) . ?
C4 N4 1.375(3) . ?
C5 N4 1.312(3) . ?
C5 N3 1.365(3) . ?
C5 H5 0.9300 . ?
C6 N3 1.467(3) . ?
C6 C7 1.530(3) . ?
C6 C13 1.534(3) . ?
C6 C10 1.556(3) . ?
C7 C8 1.543(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C16 1.514(3) . ?
C8 C18 1.543(4) . ?
C8 C9 1.555(3) . ?
C9 C10 1.530(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.496(4) . ?
C10 H10 0.9800 . ?
C11 C12 1.279(4) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9300 . ?
C12 H12B 0.9300 . ?
C13 O2 1.180(3) . ?
C13 O1 1.338(3) . ?
C14 O1 1.457(3) . ?
C14 C15 1.473(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O3 1.199(3) . ?
C16 O4 1.321(3) . ?
C17 O4 1.442(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O6 1.188(3) . ?
C18 O5 1.322(3) . ?
C19 O5 1.461(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C4 121.5(2) . . ?
N1 C1 Cl1 117.26(19) . . ?
C4 C1 Cl1 121.21(19) . . ?
N2 C2 N1 127.9(2) . . ?
N2 C2 H2 116.0 . . ?
N1 C2 H2 116.0 . . ?
N2 C3 N3 127.0(2) . . ?
N2 C3 C4 127.0(2) . . ?
N3 C3 C4 106.02(19) . . ?
N4 C4 C3 110.9(2) . . ?
N4 C4 C1 134.6(2) . . ?
C3 C4 C1 114.5(2) . . ?
N4 C5 N3 114.8(2) . . ?
N4 C5 H5 122.6 . . ?
N3 C5 H5 122.6 . . ?
N3 C6 C7 113.20(17) . . ?
N3 C6 C13 108.42(18) . . ?
C7 C6 C13 109.67(18) . . ?
N3 C6 C10 112.23(17) . . ?
C7 C6 C10 103.1(2) . . ?
C13 C6 C10 110.09(18) . . ?
C6 C7 C8 104.45(18) . . ?
C6 C7 H7A 110.9 . . ?
C8 C7 H7A 110.9 . . ?
C6 C7 H7B 110.9 . . ?
C8 C7 H7B 110.9 . . ?
H7A C7 H7B 108.9 . . ?
C16 C8 C18 108.2(2) . . ?
C16 C8 C7 111.3(2) . . ?
C18 C8 C7 108.29(18) . . ?
C16 C8 C9 111.86(19) . . ?
C18 C8 C9 111.6(2) . . ?
C7 C8 C9 105.53(19) . . ?
C10 C9 C8 107.07(19) . . ?
C10 C9 H9A 110.3 . . ?
C8 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
C8 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
C11 C10 C9 113.2(2) . . ?
C11 C10 C6 110.86(19) . . ?
C9 C10 C6 103.35(18) . . ?
C11 C10 H10 109.8 . . ?
C9 C10 H10 109.8 . . ?
C6 C10 H10 109.8 . . ?
C12 C11 C10 126.0(3) . . ?
C12 C11 H11 117.0 . . ?
C10 C11 H11 117.0 . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
O2 C13 O1 125.0(2) . . ?
O2 C13 C6 124.2(2) . . ?
O1 C13 C6 110.75(19) . . ?
O1 C14 C15 111.9(3) . . ?
O1 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
O1 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 O4 124.0(2) . . ?
O3 C16 C8 125.0(2) . . ?
O4 C16 C8 111.0(2) . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C18 O5 124.9(3) . . ?
O6 C18 C8 125.0(3) . . ?
O5 C18 C8 110.0(2) . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 N1 C2 117.5(2) . . ?
C3 N2 C2 111.6(2) . . ?
C5 N3 C3 104.92(18) . . ?
C5 N3 C6 130.56(19) . . ?
C3 N3 C6 123.68(18) . . ?
C5 N4 C4 103.35(19) . . ?
C13 O1 C14 115.9(2) . . ?
C16 O4 C17 116.7(2) . . ?
C18 O5 C19 115.8(3) . . ?

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
N2 C3 C4 N4 179.2(2) . . . . ?
N3 C3 C4 N4 -0.6(3) . . . . ?
N2 C3 C4 C1 -1.3(3) . . . . ?
N3 C3 C4 C1 178.9(2) . . . . ?
N1 C1 C4 N4 -179.8(3) . . . . ?
Cl1 C1 C4 N4 1.5(4) . . . . ?
N1 C1 C4 C3 0.8(3) . . . . ?
Cl1 C1 C4 C3 -177.87(18) . . . . ?
N3 C6 C7 C8 -160.57(17) . . . . ?
C13 C6 C7 C8 78.2(2) . . . . ?
C10 C6 C7 C8 -39.0(2) . . . . ?
C6 C7 C8 C16 -97.5(2) . . . . ?
C6 C7 C8 C18 143.6(2) . . . . ?
C6 C7 C8 C9 24.0(2) . . . . ?
C16 C8 C9 C10 121.6(2) . . . . ?
C18 C8 C9 C10 -117.0(2) . . . . ?
C7 C8 C9 C10 0.4(2) . . . . ?
C8 C9 C10 C11 95.9(2) . . . . ?
C8 C9 C10 C6 -24.1(2) . . . . ?
N3 C6 C10 C11 39.6(3) . . . . ?
C7 C6 C10 C11 -82.6(2) . . . . ?
C13 C6 C10 C11 160.5(2) . . . . ?
N3 C6 C10 C9 161.16(18) . . . . ?
C7 C6 C10 C9 39.0(2) . . . . ?
C13 C6 C10 C9 -78.0(2) . . . . ?
C9 C10 C11 C12 137.9(3) . . . . ?
C6 C10 C11 C12 -106.5(3) . . . . ?
N3 C6 C13 O2 136.0(3) . . . . ?
C7 C6 C13 O2 -100.0(3) . . . . ?
C10 C6 C13 O2 12.8(3) . . . . ?
N3 C6 C13 O1 -45.7(2) . . . . ?
C7 C6 C13 O1 78.4(2) . . . . ?
C10 C6 C13 O1 -168.78(19) . . . . ?
C18 C8 C16 O3 110.9(3) . . . . ?
C7 C8 C16 O3 -8.0(4) . . . . ?
C9 C8 C16 O3 -125.8(3) . . . . ?
C18 C8 C16 O4 -69.4(2) . . . . ?
C7 C8 C16 O4 171.7(2) . . . . ?
C9 C8 C16 O4 53.9(3) . . . . ?
C16 C8 C18 O6 142.9(3) . . . . ?
C7 C8 C18 O6 -96.3(3) . . . . ?
C9 C8 C18 O6 19.4(3) . . . . ?
C16 C8 C18 O5 -39.8(3) . . . . ?
C7 C8 C18 O5 81.0(3) . . . . ?
C9 C8 C18 O5 -163.3(2) . . . . ?
C4 C1 N1 C2 0.8(4) . . . . ?
Cl1 C1 N1 C2 179.53(19) . . . . ?
N2 C2 N1 C1 -2.4(4) . . . . ?
N3 C3 N2 C2 179.8(2) . . . . ?
C4 C3 N2 C2 0.0(3) . . . . ?
N1 C2 N2 C3 2.0(4) . . . . ?
N4 C5 N3 C3 0.6(3) . . . . ?
N4 C5 N3 C6 170.1(2) . . . . ?
N2 C3 N3 C5 -179.8(2) . . . . ?
C4 C3 N3 C5 0.1(2) . . . . ?
N2 C3 N3 C6 9.8(3) . . . . ?
C4 C3 N3 C6 -170.41(19) . . . . ?
C7 C6 N3 C5 16.3(3) . . . . ?
C13 C6 N3 C5 138.2(2) . . . . ?
C10 C6 N3 C5 -100.0(3) . . . . ?
C7 C6 N3 C3 -175.9(2) . . . . ?
C13 C6 N3 C3 -53.9(3) . . . . ?
C10 C6 N3 C3 67.9(3) . . . . ?
N3 C5 N4 C4 -1.0(3) . . . . ?
C3 C4 N4 C5 1.0(3) . . . . ?
C1 C4 N4 C5 -178.5(3) . . . . ?
O2 C13 O1 C14 -3.2(4) . . . . ?
C6 C13 O1 C14 178.5(2) . . . . ?
C15 C14 O1 C13 84.5(4) . . . . ?
O3 C16 O4 C17 0.5(4) . . . . ?
C8 C16 O4 C17 -179.3(2) . . . . ?
O6 C18 O5 C19 0.2(4) . . . . ?
C8 C18 O5 C19 -177.1(2) . . . . ?

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
C7 H7A O3 0.97 2.38 2.806(3) 105.8 .
C9 H9B O4 0.97 2.52 2.844(3) 99.7 .
C9 H9A O6 0.97 2.41 2.864(4) 107.8 .
C2 H2 O2 0.93 2.37 3.174(3) 145.2 2_647
C7 H7B N4 0.97 2.53 3.448(3) 158.7 2_656
C14 H14B O4 0.97 2.55 3.358(4) 141.1 1_545

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.121
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.031
