# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_added_by_encifer


_audit_creation_method           SHELXL-97
_chemical_name_systematic        'melatoninpimelic acid cocrystal '
_chemical_name_common            ?
_chemical_melting_point          80.6
_chemical_formula_moiety         (C13H16N2O2)(C7H12O4)
_chemical_formula_sum            'C20 H28 N2 O6'
_chemical_formula_weight         392.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   5.2497(3)
_cell_length_b                   49.977(2)
_cell_length_c                   7.6897(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.573(6)
_cell_angle_gamma                90.00
_cell_volume                     1952.58(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2553
_cell_measurement_theta_min      2.6502
_cell_measurement_theta_max      65.3916

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8873
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6142
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.54
_diffrn_reflns_theta_max         62.50
_reflns_number_total             3057
_reflns_number_gt                2502
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0442P)²+1.3390P] 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         3057
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1225
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_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
O3 O 0.9346(3) 0.20115(3) 0.6827(2) 0.0310(4) Uani 1 1 d . . .
O4 O 0.5947(4) 0.17810(3) 0.5188(2) 0.0355(5) Uani 1 1 d . . .
O1 O 0.6965(3) 0.24598(3) 0.5924(2) 0.0349(5) Uani 1 1 d . . .
O5 O 0.5281(4) 0.03182(3) 0.4778(2) 0.0349(5) Uani 1 1 d . . .
O2 O 0.5232(3) 0.43934(3) 0.4500(2) 0.0322(4) Uani 1 1 d . . .
N2 N 1.2083(4) 0.36186(4) 0.7941(3) 0.0264(5) Uani 1 1 d . . .
C7 C 0.6435(5) 0.39484(5) 0.5243(3) 0.0220(5) Uani 1 1 d . . .
N1 N 0.4670(4) 0.28173(4) 0.4690(3) 0.0264(5) Uani 1 1 d . . .
O6 O 0.8284(4) 0.00554(3) 0.6555(3) 0.0356(5) Uani 1 1 d . . .
C10 C 0.8127(5) 0.17843(5) 0.6176(3) 0.0243(5) Uani 1 1 d . . .
C11 C 0.9265(5) 0.05182(5) 0.6515(4) 0.0280(6) Uani 1 1 d . . .
C12 C 0.9747(5) 0.15391(5) 0.6817(3) 0.0236(5) Uani 1 1 d . . .
C13 C 0.8228(4) 0.34701(5) 0.6228(3) 0.0213(5) Uani 1 1 d . . .
C14 C 0.9765(5) 0.10252(5) 0.6712(3) 0.0230(5) Uani 1 1 d . . .
C15 C 1.0712(5) 0.38441(5) 0.7192(3) 0.0234(5) Uani 1 1 d . . .
C16 C 0.8297(5) 0.12846(5) 0.6083(3) 0.0231(5) Uani 1 1 d . . .
C17 C 0.8261(4) 0.37572(4) 0.6121(3) 0.0204(5) Uani 1 1 d . . .
C18 C 0.7406(5) 0.02911(5) 0.5847(3) 0.0269(6) Uani 1 1 d . . .
C19 C 1.0561(5) 0.33971(5) 0.7346(3) 0.0250(5) Uani 1 1 d . . .
C20 C 0.8027(5) 0.07879(5) 0.5934(3) 0.0237(5) Uani 1 1 d . . .
C21 C 1.1390(5) 0.41140(5) 0.7387(3) 0.0263(5) Uani 1 1 d . . .
C22 C 0.7099(5) 0.42163(5) 0.5439(3) 0.0247(5) Uani 1 1 d . . .
C23 C 0.4944(5) 0.25523(5) 0.4895(3) 0.0260(5) Uani 1 1 d . . .
C24 C 0.9555(5) 0.42987(5) 0.6498(3) 0.0272(6) Uani 1 1 d . . .
C25 C 0.6048(5) 0.32877(5) 0.5266(3) 0.0236(5) Uani 1 1 d . . .
C26 C 0.6757(5) 0.29963(5) 0.5654(4) 0.0285(6) Uani 1 1 d . . .
C27 C 0.2747(6) 0.23784(6) 0.3887(4) 0.0327(6) Uani 1 1 d . . .
C28 C 0.5460(6) 0.46653(5) 0.5053(4) 0.0370(7) Uani 1 1 d . . .
H16A H 0.786(4) 0.1291(5) 0.474(3) 0.019(6) Uiso 1 1 d . . .
H14A H 1.140(5) 0.1022(5) 0.631(3) 0.023(6) Uiso 1 1 d . . .
H20A H 0.753(5) 0.0798(5) 0.459(4) 0.032(7) Uiso 1 1 d . . .
H7 H 0.473(5) 0.3900(5) 0.448(3) 0.019(6) Uiso 1 1 d . . .
H16B H 0.665(5) 0.1279(5) 0.643(3) 0.024(6) Uiso 1 1 d . . .
H25A H 0.566(5) 0.3318(5) 0.394(4) 0.031(7) Uiso 1 1 d . . .
H11A H 1.077(6) 0.0492(5) 0.606(4) 0.032(7) Uiso 1 1 d . . .
H12A H 1.135(6) 0.1557(5) 0.643(4) 0.034(7) Uiso 1 1 d . . .
H24 H 0.999(5) 0.4489(6) 0.662(3) 0.033(7) Uiso 1 1 d . . .
H20B H 0.641(6) 0.0800(5) 0.629(3) 0.029(7) Uiso 1 1 d . . .
H25B H 0.445(5) 0.3328(5) 0.564(3) 0.026(7) Uiso 1 1 d . . .
H21 H 1.312(5) 0.4172(5) 0.812(3) 0.024(6) Uiso 1 1 d . . .
H26A H 0.847(6) 0.2952(6) 0.529(4) 0.041(8) Uiso 1 1 d . . .
H14B H 1.024(5) 0.1015(5) 0.804(4) 0.033(7) Uiso 1 1 d . . .
H19 H 1.123(5) 0.3222(5) 0.778(3) 0.027(7) Uiso 1 1 d . . .
H26B H 0.707(6) 0.2961(6) 0.697(4) 0.044(8) Uiso 1 1 d . . .
H28A H 0.703(7) 0.4752(6) 0.480(4) 0.052(9) Uiso 1 1 d . . .
H28B H 0.567(6) 0.4677(6) 0.636(4) 0.046(9) Uiso 1 1 d . . .
H12B H 1.022(5) 0.1540(5) 0.813(4) 0.034(7) Uiso 1 1 d . . .
H11B H 0.990(6) 0.0507(6) 0.787(4) 0.045(8) Uiso 1 1 d . . .
H28C H 0.390(6) 0.4755(6) 0.434(4) 0.049(9) Uiso 1 1 d . . .
H27A H 0.206(8) 0.2285(9) 0.469(6) 0.095(14) Uiso 1 1 d . . .
H27B H 0.346(8) 0.2249(8) 0.325(5) 0.081(12) Uiso 1 1 d . . .
H27C H 0.142(9) 0.2471(9) 0.304(6) 0.102(15) Uiso 1 1 d . . .
H2 H 1.368(6) 0.3616(5) 0.860(4) 0.025(7) Uiso 1 1 d . . .
H1 H 0.321(6) 0.2875(5) 0.388(4) 0.033(8) Uiso 1 1 d . . .
H6 H 0.691(7) -0.0068(7) 0.600(5) 0.070(11) Uiso 1 1 d . . .
H3 H 0.821(9) 0.2160(9) 0.638(6) 0.098(14) Uiso 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
O3 C10 1.337(3) . ?
O3 H3 0.96(4) . ?
O4 C10 1.204(3) . ?
O1 C23 1.242(3) . ?
O5 C18 1.215(3) . ?
O2 C22 1.382(3) . ?
O2 C28 1.420(3) . ?
N2 C19 1.374(3) . ?
N2 C15 1.382(3) . ?
N2 H2 0.86(3) . ?
C7 C22 1.382(3) . ?
C7 C17 1.401(3) . ?
C7 H7 0.97(3) . ?
N1 C23 1.337(3) . ?
N1 C26 1.463(3) . ?
N1 H1 0.90(3) . ?
O6 C18 1.331(3) . ?
O6 H6 0.96(4) . ?
C10 C12 1.502(3) . ?
C11 C18 1.501(3) . ?
C11 C20 1.514(3) . ?
C11 H11A 0.95(3) . ?
C11 H11B 1.01(3) . ?
C12 C16 1.517(3) . ?
C12 H12A 0.96(3) . ?
C12 H12B 0.98(3) . ?
C13 C19 1.357(3) . ?
C13 C17 1.437(3) . ?
C13 C25 1.504(3) . ?
C14 C16 1.524(3) . ?
C14 C20 1.524(3) . ?
C14 H14A 0.99(3) . ?
C14 H14B 0.99(3) . ?
C15 C21 1.393(3) . ?
C15 C17 1.410(3) . ?
C16 H16A 1.00(2) . ?
C16 H16B 0.97(3) . ?
C19 H19 0.97(3) . ?
C20 H20A 1.00(3) . ?
C20 H20B 0.96(3) . ?
C21 C24 1.384(4) . ?
C21 H21 0.98(3) . ?
C22 C24 1.402(4) . ?
C23 C27 1.496(4) . ?
C24 H24 0.98(3) . ?
C25 C26 1.514(3) . ?
C25 H25A 1.00(3) . ?
C25 H25B 0.98(3) . ?
C26 H26A 1.03(3) . ?
C26 H26B 1.00(3) . ?
C27 H27A 0.92(5) . ?
C27 H27B 0.94(4) . ?
C27 H27C 0.95(5) . ?
C28 H28A 0.99(3) . ?
C28 H28B 0.98(3) . ?
C28 H28C 0.97(3) . ?

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
C10 O3 H3 109(3) . . ?
C22 O2 C28 117.5(2) . . ?
C19 N2 C15 108.7(2) . . ?
C19 N2 H2 125.5(17) . . ?
C15 N2 H2 125.7(17) . . ?
C22 C7 C17 119.0(2) . . ?
C22 C7 H7 118.6(14) . . ?
C17 C7 H7 122.4(14) . . ?
C23 N1 C26 120.1(2) . . ?
C23 N1 H1 116.5(17) . . ?
C26 N1 H1 123.3(17) . . ?
C18 O6 H6 104(2) . . ?
O4 C10 O3 122.5(2) . . ?
O4 C10 C12 124.5(2) . . ?
O3 C10 C12 113.1(2) . . ?
C18 C11 C20 112.2(2) . . ?
C18 C11 H11A 107.5(16) . . ?
C20 C11 H11A 110.3(16) . . ?
C18 C11 H11B 109.0(17) . . ?
C20 C11 H11B 111.0(17) . . ?
H11A C11 H11B 107(2) . . ?
C10 C12 C16 111.9(2) . . ?
C10 C12 H12A 106.6(16) . . ?
C16 C12 H12A 111.1(16) . . ?
C10 C12 H12B 108.3(16) . . ?
C16 C12 H12B 111.2(16) . . ?
H12A C12 H12B 108(2) . . ?
C19 C13 C17 106.4(2) . . ?
C19 C13 C25 127.0(2) . . ?
C17 C13 C25 126.5(2) . . ?
C16 C14 C20 109.40(19) . . ?
C16 C14 H14A 108.9(14) . . ?
C20 C14 H14A 110.4(14) . . ?
C16 C14 H14B 110.3(15) . . ?
C20 C14 H14B 109.5(15) . . ?
H14A C14 H14B 108(2) . . ?
N2 C15 C21 130.7(2) . . ?
N2 C15 C17 107.2(2) . . ?
C21 C15 C17 122.1(2) . . ?
C12 C16 C14 115.4(2) . . ?
C12 C16 H16A 108.7(13) . . ?
C14 C16 H16A 108.7(13) . . ?
C12 C16 H16B 108.8(15) . . ?
C14 C16 H16B 107.7(15) . . ?
H16A C16 H16B 107(2) . . ?
C7 C17 C15 119.0(2) . . ?
C7 C17 C13 133.8(2) . . ?
C15 C17 C13 107.2(2) . . ?
O5 C18 O6 122.7(2) . . ?
O5 C18 C11 123.7(2) . . ?
O6 C18 C11 113.6(2) . . ?
C13 C19 N2 110.5(2) . . ?
C13 C19 H19 130.7(16) . . ?
N2 C19 H19 118.7(16) . . ?
C11 C20 C14 114.0(2) . . ?
C11 C20 H20A 109.4(15) . . ?
C14 C20 H20A 109.9(15) . . ?
C11 C20 H20B 108.6(16) . . ?
C14 C20 H20B 109.0(16) . . ?
H20A C20 H20B 106(2) . . ?
C24 C21 C15 117.7(2) . . ?
C24 C21 H21 120.9(14) . . ?
C15 C21 H21 121.3(14) . . ?
C7 C22 O2 115.9(2) . . ?
C7 C22 C24 121.2(2) . . ?
O2 C22 C24 122.9(2) . . ?
O1 C23 N1 119.5(2) . . ?
O1 C23 C27 122.5(2) . . ?
N1 C23 C27 118.0(2) . . ?
C21 C24 C22 121.0(2) . . ?
C21 C24 H24 118.9(16) . . ?
C22 C24 H24 120.1(16) . . ?
C13 C25 C26 111.5(2) . . ?
C13 C25 H25A 110.2(15) . . ?
C26 C25 H25A 108.7(15) . . ?
C13 C25 H25B 109.5(15) . . ?
C26 C25 H25B 109.3(15) . . ?
H25A C25 H25B 107(2) . . ?
N1 C26 C25 111.9(2) . . ?
N1 C26 H26A 109.0(16) . . ?
C25 C26 H26A 110.0(16) . . ?
N1 C26 H26B 108.4(17) . . ?
C25 C26 H26B 109.8(17) . . ?
H26A C26 H26B 108(2) . . ?
C23 C27 H27A 109(3) . . ?
C23 C27 H27B 108(2) . . ?
H27A C27 H27B 106(3) . . ?
C23 C27 H27C 114(3) . . ?
H27A C27 H27C 112(4) . . ?
H27B C27 H27C 107(3) . . ?
O2 C28 H28A 111.9(18) . . ?
O2 C28 H28B 110.0(18) . . ?
H28A C28 H28B 107(3) . . ?
O2 C28 H28C 106.1(18) . . ?
H28A C28 H28C 108(3) . . ?
H28B C28 H28C 114(2) . . ?

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
O4 C10 C12 C16 -0.5(3) . . . . ?
O3 C10 C12 C16 179.0(2) . . . . ?
C19 N2 C15 C21 179.4(2) . . . . ?
C19 N2 C15 C17 0.7(3) . . . . ?
C10 C12 C16 C14 -178.2(2) . . . . ?
C20 C14 C16 C12 177.6(2) . . . . ?
C22 C7 C17 C15 0.6(3) . . . . ?
C22 C7 C17 C13 179.4(2) . . . . ?
N2 C15 C17 C7 178.0(2) . . . . ?
C21 C15 C17 C7 -0.8(3) . . . . ?
N2 C15 C17 C13 -1.0(2) . . . . ?
C21 C15 C17 C13 -179.9(2) . . . . ?
C19 C13 C17 C7 -177.8(2) . . . . ?
C25 C13 C17 C7 3.0(4) . . . . ?
C19 C13 C17 C15 1.0(3) . . . . ?
C25 C13 C17 C15 -178.2(2) . . . . ?
C20 C11 C18 O5 8.8(4) . . . . ?
C20 C11 C18 O6 -170.4(2) . . . . ?
C17 C13 C19 N2 -0.6(3) . . . . ?
C25 C13 C19 N2 178.6(2) . . . . ?
C15 N2 C19 C13 0.0(3) . . . . ?
C18 C11 C20 C14 175.1(2) . . . . ?
C16 C14 C20 C11 -178.4(2) . . . . ?
N2 C15 C21 C24 -178.1(2) . . . . ?
C17 C15 C21 C24 0.5(4) . . . . ?
C17 C7 C22 O2 178.4(2) . . . . ?
C17 C7 C22 C24 -0.1(3) . . . . ?
C28 O2 C22 C7 161.8(2) . . . . ?
C28 O2 C22 C24 -19.7(3) . . . . ?
C26 N1 C23 O1 0.9(4) . . . . ?
C26 N1 C23 C27 179.7(2) . . . . ?
C15 C21 C24 C22 0.0(4) . . . . ?
C7 C22 C24 C21 -0.2(4) . . . . ?
O2 C22 C24 C21 -178.6(2) . . . . ?
C19 C13 C25 C26 -1.1(3) . . . . ?
C17 C13 C25 C26 177.9(2) . . . . ?
C23 N1 C26 C25 -179.0(2) . . . . ?
C13 C25 C26 N1 -178.7(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
O3 H3 O1 0.96(4) 1.64(4) 2.575(2) 164(4) .
O6 H6 O5 0.96(4) 1.70(4) 2.660(2) 172(3) 3_656
N1 H1 O3 0.90(3) 2.31(3) 3.209(3) 175(2) 4_465
N2 H2 O4 0.86(3) 2.47(3) 3.054(3) 125(2) 4_666

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        62.50
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.075
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and n-hexane'
_exptl_crystal_preparation       'IR PXRD DSC'
_database_code_depnum_ccdc_archive 'CCDC 1024880'
