# Electronic Supplementary Material (ESI) for Analyst
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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.
#
#  This CIF is provided on the understanding that it is used for bona
#  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.
# 
#  For further information on the CCDC, data deposition and
#  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.
#
data_skkar41a
#TrackingRef '1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H34 Cd2 Cl2 N12 O10'
_chemical_formula_weight         1114.47

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'
Cd Cd -0.8075 1.2024 '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   C2/c

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

_cell_length_a                   23.0762(15)
_cell_length_b                   12.6124(6)
_cell_length_c                   17.5274(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.6010(10)
_cell_angle_gamma                90.00
_cell_volume                     4561.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.80

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8075
_exptl_absorpt_correction_T_max  0.8504
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29240
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         27.98
_reflns_number_total             5299
_reflns_number_gt                4353
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0285P)^2^+5.1226P] where P=(Fo^2^+2Fc^2^)/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         5299
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0627
_refine_ls_wR_factor_gt          0.0581
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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
Cd1 Cd 0.5000 0.635962(15) 0.2500 0.02007(6) Uani 1 2 d S . .
Cd2 Cd 0.5000 0.351565(15) 0.2500 0.01919(6) Uani 1 2 d S . .
Cl1 Cl 0.81418(3) 0.37245(4) -0.06132(3) 0.02543(11) Uani 1 1 d . . .
O2 O 0.81449(10) 0.36145(13) 0.01983(11) 0.0429(4) Uani 1 1 d . . .
O1 O 0.52756(7) 0.49381(10) 0.33607(9) 0.0222(3) Uani 1 1 d . . .
O3 O 0.87979(8) 0.37135(14) -0.05147(10) 0.0370(4) Uani 1 1 d . . .
O4 O 0.78297(8) 0.46894(13) -0.10085(10) 0.0351(4) Uani 1 1 d . . .
O5 O 0.78001(8) 0.28402(13) -0.11580(11) 0.0407(4) Uani 1 1 d . . .
N1 N 0.54336(9) 0.75947(13) 0.19411(10) 0.0258(4) Uani 1 1 d . . .
N2 N 0.64106(10) 0.72723(15) 0.31331(11) 0.0281(4) Uani 1 1 d . . .
N3 N 0.60960(9) 0.65966(13) 0.34400(10) 0.0234(4) Uani 1 1 d . . .
N4 N 0.59187(9) 0.24830(16) 0.30843(11) 0.0323(4) Uani 1 1 d . . .
N5 N 0.58801(10) 0.24844(16) 0.17345(12) 0.0320(4) Uani 1 1 d . . .
N6 N 0.53641(8) 0.31618(13) 0.14622(10) 0.0231(4) Uani 1 1 d . . .
C1 C 0.50977(12) 0.81102(17) 0.11945(14) 0.0321(5) Uani 1 1 d . . .
H1A H 0.4640 0.8029 0.0910 0.038 Uiso 1 1 calc R . .
C2 C 0.53874(15) 0.8745(2) 0.08296(16) 0.0446(7) Uani 1 1 d . . .
H2C H 0.5137 0.9100 0.0305 0.054 Uiso 1 1 calc R . .
C3 C 0.60578(16) 0.8857(2) 0.12481(17) 0.0516(8) Uani 1 1 d . . .
H3A H 0.6273 0.9276 0.1002 0.062 Uiso 1 1 calc R . .
C4 C 0.64092(14) 0.8363(2) 0.20172(16) 0.0427(6) Uani 1 1 d . . .
H4B H 0.6867 0.8439 0.2312 0.051 Uiso 1 1 calc R . .
C5 C 0.60755(11) 0.77433(17) 0.23556(13) 0.0287(5) Uani 1 1 d . . .
C6 C 0.64204(10) 0.62698(16) 0.42154(12) 0.0228(4) Uani 1 1 d . . .
H6A H 0.6853 0.6514 0.4530 0.027 Uiso 1 1 calc R . .
C7 C 0.61636(10) 0.55497(15) 0.46371(12) 0.0205(4) Uani 1 1 d . . .
C8 C 0.65037(10) 0.55073(17) 0.55298(12) 0.0235(4) Uani 1 1 d . . .
H8A H 0.6878 0.5938 0.5811 0.028 Uiso 1 1 calc R . .
C9 C 0.63129(11) 0.48580(16) 0.60189(13) 0.0253(4) Uani 1 1 d . . .
C10 C 0.57839(10) 0.42055(17) 0.55823(12) 0.0245(4) Uani 1 1 d . . .
H10A H 0.5649 0.3748 0.5903 0.029 Uiso 1 1 calc R . .
C11 C 0.54394(10) 0.41864(16) 0.46944(12) 0.0208(4) Uani 1 1 d . . .
C12 C 0.56160(10) 0.48950(15) 0.41983(12) 0.0201(4) Uani 1 1 d . . .
C13 C 0.51113(10) 0.34703(16) 0.06795(13) 0.0231(4) Uani 1 1 d . . .
H13A H 0.5295 0.3216 0.0326 0.028 Uiso 1 1 calc R . .
C14 C 0.62082(14) 0.2138(2) 0.39038(16) 0.0470(7) Uani 1 1 d . . .
H14A H 0.6040 0.2377 0.4279 0.056 Uiso 1 1 calc R . .
C15 C 0.67249(17) 0.1468(3) 0.42188(19) 0.0683(11) Uani 1 1 d . . .
H15A H 0.6911 0.1243 0.4797 0.082 Uiso 1 1 calc R . .
C16 C 0.69725(18) 0.1122(3) 0.3671(2) 0.0775(12) Uani 1 1 d . . .
H16A H 0.7332 0.0651 0.3871 0.093 Uiso 1 1 calc R . .
C17 C 0.66974(16) 0.1461(3) 0.28416(18) 0.0608(9) Uani 1 1 d . . .
H17A H 0.6865 0.1236 0.2462 0.073 Uiso 1 1 calc R . .
C18 C 0.61658(12) 0.2145(2) 0.25632(15) 0.0350(5) Uani 1 1 d . . .
C19 C 0.66682(13) 0.48653(19) 0.69825(14) 0.0356(6) Uani 1 1 d . . .
H19A H 0.6885 0.4182 0.7185 0.053 Uiso 1 1 calc R . .
H19B H 0.6358 0.4984 0.7215 0.053 Uiso 1 1 calc R . .
H19C H 0.6992 0.5434 0.7172 0.053 Uiso 1 1 calc R . .
H1N H 0.6007(12) 0.2237(19) 0.1400(15) 0.033(7) Uiso 1 1 d . . .
H2N H 0.6815(13) 0.732(2) 0.3395(16) 0.036(7) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.02232(12) 0.02150(11) 0.01463(10) 0.000 0.00669(8) 0.000
Cd2 0.02112(12) 0.02195(11) 0.01639(10) 0.000 0.01007(8) 0.000
Cl1 0.0259(3) 0.0273(3) 0.0253(2) 0.00292(19) 0.0134(2) 0.0032(2)
O2 0.0594(12) 0.0458(10) 0.0355(9) 0.0082(8) 0.0320(9) 0.0026(9)
O1 0.0272(8) 0.0235(7) 0.0139(6) 0.0003(5) 0.0073(6) -0.0022(6)
O3 0.0229(9) 0.0544(11) 0.0328(9) -0.0045(8) 0.0117(7) 0.0034(8)
O4 0.0359(10) 0.0303(8) 0.0323(9) 0.0055(7) 0.0091(8) 0.0085(7)
O5 0.0358(10) 0.0335(9) 0.0519(11) -0.0104(8) 0.0189(9) -0.0018(8)
N1 0.0344(11) 0.0220(9) 0.0197(8) 0.0006(7) 0.0110(8) -0.0021(8)
N2 0.0274(11) 0.0345(10) 0.0209(9) 0.0017(8) 0.0096(8) -0.0090(9)
N3 0.0276(10) 0.0243(9) 0.0194(8) 0.0000(7) 0.0117(8) -0.0028(7)
N4 0.0371(11) 0.0391(11) 0.0231(9) 0.0068(8) 0.0156(8) 0.0137(9)
N5 0.0331(11) 0.0423(11) 0.0249(9) 0.0030(8) 0.0168(9) 0.0157(9)
N6 0.0231(9) 0.0264(9) 0.0224(8) 0.0003(7) 0.0125(7) 0.0034(8)
C1 0.0427(14) 0.0262(11) 0.0229(11) 0.0018(9) 0.0108(10) -0.0004(10)
C2 0.0603(19) 0.0341(13) 0.0308(13) 0.0101(10) 0.0127(13) -0.0086(13)
C3 0.068(2) 0.0477(16) 0.0377(14) 0.0077(12) 0.0226(14) -0.0252(15)
C4 0.0455(16) 0.0468(15) 0.0305(13) 0.0015(11) 0.0123(12) -0.0231(13)
C5 0.0380(14) 0.0262(11) 0.0218(10) -0.0030(8) 0.0132(10) -0.0086(10)
C6 0.0231(11) 0.0250(10) 0.0184(9) -0.0032(8) 0.0077(8) -0.0019(9)
C7 0.0214(11) 0.0223(10) 0.0179(9) 0.0006(8) 0.0089(8) 0.0039(8)
C8 0.0214(11) 0.0267(11) 0.0196(9) 0.0000(8) 0.0068(8) 0.0028(9)
C9 0.0244(11) 0.0312(11) 0.0167(9) 0.0012(8) 0.0060(8) 0.0050(9)
C10 0.0287(12) 0.0288(11) 0.0190(9) 0.0044(8) 0.0134(9) 0.0041(9)
C11 0.0217(11) 0.0239(10) 0.0178(9) 0.0004(8) 0.0098(8) 0.0039(8)
C12 0.0221(10) 0.0225(10) 0.0153(9) 0.0007(7) 0.0081(8) 0.0044(8)
C13 0.0250(11) 0.0274(10) 0.0203(10) -0.0048(8) 0.0133(9) -0.0035(9)
C14 0.0541(17) 0.0607(17) 0.0308(13) 0.0160(12) 0.0231(13) 0.0289(14)
C15 0.075(2) 0.097(3) 0.0365(16) 0.0297(16) 0.0277(16) 0.054(2)
C16 0.082(3) 0.108(3) 0.0496(18) 0.0324(19) 0.0357(18) 0.072(2)
C17 0.063(2) 0.086(2) 0.0403(16) 0.0164(15) 0.0296(15) 0.0475(18)
C18 0.0375(14) 0.0410(13) 0.0301(12) 0.0048(10) 0.0184(11) 0.0137(11)
C19 0.0372(14) 0.0459(14) 0.0165(10) 0.0034(9) 0.0056(10) -0.0027(11)

_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
Cd1 O1 2.2440(13) 2_655 ?
Cd1 O1 2.2440(13) . ?
Cd1 N1 2.2946(17) . ?
Cd1 N1 2.2946(17) 2_655 ?
Cd1 N3 2.3385(18) . ?
Cd1 N3 2.3385(18) 2_655 ?
Cd2 O1 2.2449(13) . ?
Cd2 O1 2.2449(13) 2_655 ?
Cd2 N4 2.3011(18) 2_655 ?
Cd2 N4 2.3011(18) . ?
Cd2 N6 2.3628(15) 2_655 ?
Cd2 N6 2.3628(15) . ?
Cl1 O2 1.4259(16) . ?
Cl1 O4 1.4258(16) . ?
Cl1 O3 1.4450(16) . ?
Cl1 O5 1.4502(17) . ?
O1 C12 1.320(2) . ?
N1 C5 1.339(3) . ?
N1 C1 1.352(3) . ?
N2 C5 1.365(3) . ?
N2 N3 1.376(2) . ?
N3 C6 1.291(3) . ?
N4 C18 1.344(3) . ?
N4 C14 1.356(3) . ?
N5 C18 1.367(3) . ?
N5 N6 1.366(2) . ?
N6 C13 1.287(3) . ?
C1 C2 1.371(3) . ?
C2 C3 1.391(4) . ?
C3 C4 1.373(4) . ?
C4 C5 1.402(3) . ?
C6 C7 1.454(3) . ?
C7 C8 1.403(3) . ?
C7 C12 1.414(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.384(3) . ?
C9 C19 1.511(3) . ?
C10 C11 1.395(3) . ?
C11 C12 1.428(3) . ?
C11 C13 1.454(3) 2_655 ?
C13 C11 1.454(3) 2_655 ?
C14 C15 1.360(4) . ?
C15 C16 1.390(4) . ?
C16 C17 1.368(4) . ?
C17 C18 1.397(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
O1 Cd1 O1 73.93(7) 2_655 . ?
O1 Cd1 N1 107.58(5) 2_655 . ?
O1 Cd1 N1 141.53(6) . . ?
O1 Cd1 N1 141.53(6) 2_655 2_655 ?
O1 Cd1 N1 107.58(5) . 2_655 ?
N1 Cd1 N1 94.48(9) . 2_655 ?
O1 Cd1 N3 117.86(6) 2_655 . ?
O1 Cd1 N3 74.75(5) . . ?
N1 Cd1 N3 70.93(6) . . ?
N1 Cd1 N3 98.81(6) 2_655 . ?
O1 Cd1 N3 74.75(5) 2_655 2_655 ?
O1 Cd1 N3 117.86(6) . 2_655 ?
N1 Cd1 N3 98.81(6) . 2_655 ?
N1 Cd1 N3 70.93(6) 2_655 2_655 ?
N3 Cd1 N3 165.31(8) . 2_655 ?
O1 Cd2 O1 73.90(7) . 2_655 ?
O1 Cd2 N4 132.75(6) . 2_655 ?
O1 Cd2 N4 103.06(6) 2_655 2_655 ?
O1 Cd2 N4 103.06(6) . . ?
O1 Cd2 N4 132.75(6) 2_655 . ?
N4 Cd2 N4 111.05(10) 2_655 . ?
O1 Cd2 N6 74.04(5) . 2_655 ?
O1 Cd2 N6 125.23(5) 2_655 2_655 ?
N4 Cd2 N6 70.21(6) 2_655 2_655 ?
N4 Cd2 N6 97.17(6) . 2_655 ?
O1 Cd2 N6 125.23(6) . . ?
O1 Cd2 N6 74.04(5) 2_655 . ?
N4 Cd2 N6 97.17(6) 2_655 . ?
N4 Cd2 N6 70.21(6) . . ?
N6 Cd2 N6 158.23(8) 2_655 . ?
O2 Cl1 O4 110.10(10) . . ?
O2 Cl1 O3 110.05(11) . . ?
O4 Cl1 O3 109.91(10) . . ?
O2 Cl1 O5 109.90(10) . . ?
O4 Cl1 O5 109.21(10) . . ?
O3 Cl1 O5 107.63(10) . . ?
C12 O1 Cd1 128.97(12) . . ?
C12 O1 Cd2 124.26(11) . . ?
Cd1 O1 Cd2 106.08(5) . . ?
C5 N1 C1 118.25(18) . . ?
C5 N1 Cd1 116.82(13) . . ?
C1 N1 Cd1 124.70(15) . . ?
C5 N2 N3 119.83(19) . . ?
C6 N3 N2 116.79(18) . . ?
C6 N3 Cd1 129.44(14) . . ?
N2 N3 Cd1 113.42(13) . . ?
C18 N4 C14 117.4(2) . . ?
C18 N4 Cd2 117.61(15) . . ?
C14 N4 Cd2 124.88(15) . . ?
C18 N5 N6 119.79(17) . . ?
C13 N6 N5 118.00(16) . . ?
C13 N6 Cd2 128.00(14) . . ?
N5 N6 Cd2 113.82(12) . . ?
N1 C1 C2 123.0(2) . . ?
C1 C2 C3 118.2(2) . . ?
C4 C3 C2 120.0(2) . . ?
C3 C4 C5 118.3(2) . . ?
N1 C5 N2 118.37(18) . . ?
N1 C5 C4 122.2(2) . . ?
N2 C5 C4 119.5(2) . . ?
N3 C6 C7 123.94(19) . . ?
C8 C7 C12 120.12(18) . . ?
C8 C7 C6 116.04(18) . . ?
C12 C7 C6 123.82(17) . . ?
C9 C8 C7 122.4(2) . . ?
C10 C9 C8 116.94(19) . . ?
C10 C9 C19 121.62(19) . . ?
C8 C9 C19 121.4(2) . . ?
C9 C10 C11 123.23(19) . . ?
C10 C11 C12 119.55(19) . . ?
C10 C11 C13 117.38(17) . 2_655 ?
C12 C11 C13 122.99(17) . 2_655 ?
O1 C12 C7 121.51(17) . . ?
O1 C12 C11 120.88(18) . . ?
C7 C12 C11 117.61(17) . . ?
N6 C13 C11 123.75(17) . 2_655 ?
N4 C14 C15 123.8(2) . . ?
C14 C15 C16 118.1(3) . . ?
C17 C16 C15 119.8(3) . . ?
C16 C17 C18 118.8(2) . . ?
N4 C18 N5 118.2(2) . . ?
N4 C18 C17 122.1(2) . . ?
N5 C18 C17 119.6(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
N5 H1N O3 0.82(2) 2.16(3) 2.971(2) 167(2) 7_655
N2 H2N O5 0.84(3) 2.06(3) 2.877(3) 167(2) 6_566

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.070


_database_code_depnum_ccdc_archive 'CCDC 910165'