# Electronic Supplementary Material (ESI) for Green Chemistry
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Green Chemistry'
_journal_coden_cambridge         1048
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Ali Morsali'
_publ_contact_author_email       morsali_a@yahoo.com
loop_
_publ_author_name
'Mehdi Sheykhan'
'Zohreh Rashidi Ranjbar'
'Ali Morsali'
'Akbar Heydari'

data_ag8
_database_code_depnum_ccdc_archive 'CCDC 780549'

#TrackingRef 'AG8.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H14 Ag N4 O2 +, N O3 -'
_chemical_formula_sum            'C18 H14 Ag N5 O5'
_chemical_formula_weight         488.21

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'
Ag Ag -0.8971 1.1015 '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/n '
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   12.142(2)
_cell_length_b                   10.509(2)
_cell_length_c                   13.907(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.101(4)
_cell_angle_gamma                90.00
_cell_volume                     1705.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1604
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      24.23

_exptl_crystal_description       prizm
_exptl_crystal_colour            colorless
_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    1.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'

_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  'Bruker SMART APEX2 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            17008
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_sigmaI/netI    0.0953
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         27.99
_reflns_number_total             4059
_reflns_number_gt                2480
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998)'

_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^)+(0.0345P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4059
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.985
_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
Ag1 Ag 0.17103(3) 0.65091(3) -0.23318(3) 0.01902(11) Uani 1 1 d . . .
O1 O 0.3196(3) 0.5100(3) 0.2854(2) 0.0225(8) Uani 1 1 d . . .
O2 O 0.5395(3) 0.9950(3) 0.7439(2) 0.0266(9) Uani 1 1 d . . .
N1 N 0.2277(3) 0.6528(4) -0.0678(3) 0.0147(8) Uani 1 1 d . . .
C2 C 0.2951(4) 0.5572(4) -0.0189(3) 0.0183(10) Uani 1 1 d . . .
H2A H 0.3217 0.4951 -0.0569 0.022 Uiso 1 1 calc R . .
C3 C 0.3267(4) 0.5466(4) 0.0842(3) 0.0179(10) Uani 1 1 d . . .
H3A H 0.3727 0.4773 0.1161 0.021 Uiso 1 1 calc R . .
C4 C 0.2908(4) 0.6376(4) 0.1404(3) 0.0169(10) Uani 1 1 d . . .
C5 C 0.2237(4) 0.7380(4) 0.0922(3) 0.0165(10) Uani 1 1 d . . .
H5AA H 0.1987 0.8028 0.1289 0.020 Uiso 1 1 calc R . .
C6 C 0.1939(4) 0.7403(4) -0.0130(3) 0.0164(10) Uani 1 1 d . . .
H6AA H 0.1471 0.8080 -0.0467 0.020 Uiso 1 1 calc R . .
C7 C 0.3201(4) 0.6166(5) 0.2525(3) 0.0183(11) Uani 1 1 d . . .
N8 N 0.3433(4) 0.7244(4) 0.3073(3) 0.0188(9) Uani 1 1 d . . .
H8 H 0.3474 0.7998 0.2778 0.023 Uiso 1 1 d R . .
C9 C 0.3800(4) 0.7342(4) 0.4125(3) 0.0177(11) Uani 1 1 d . . .
C10 C 0.4036(4) 0.6312(4) 0.4774(3) 0.0207(11) Uani 1 1 d . . .
H10A H 0.3947 0.5471 0.4514 0.025 Uiso 1 1 calc R . .
C11 C 0.4403(4) 0.6505(5) 0.5800(3) 0.0186(10) Uani 1 1 d . . .
H11A H 0.4569 0.5795 0.6239 0.022 Uiso 1 1 calc R . .
C12 C 0.4529(4) 0.7726(4) 0.6188(3) 0.0168(10) Uani 1 1 d . . .
C13 C 0.4322(4) 0.8771(4) 0.5554(3) 0.0178(11) Uani 1 1 d . . .
H13A H 0.4422 0.9612 0.5816 0.021 Uiso 1 1 calc R . .
C14 C 0.3963(4) 0.8562(5) 0.4523(3) 0.0191(10) Uani 1 1 d . . .
H14A H 0.3827 0.9272 0.4083 0.023 Uiso 1 1 calc R . .
N15 N 0.4897(3) 0.7846(4) 0.7249(3) 0.0175(9) Uani 1 1 d . . .
H15 H 0.4843 0.7119 0.7575 0.021 Uiso 1 1 d R . .
C16 C 0.5274(4) 0.8897(4) 0.7792(3) 0.0156(10) Uani 1 1 d . . .
C17 C 0.5576(4) 0.8739(4) 0.8920(3) 0.0143(10) Uani 1 1 d . . .
C18 C 0.5169(4) 0.7757(4) 0.9407(3) 0.0208(11) Uani 1 1 d . . .
H18A H 0.4685 0.7113 0.9036 0.025 Uiso 1 1 calc R . .
C19 C 0.5490(4) 0.7748(5) 1.0445(3) 0.0216(11) Uani 1 1 d . . .
H19A H 0.5205 0.7086 1.0775 0.026 Uiso 1 1 calc R . .
N20 N 0.6184(3) 0.8626(4) 1.1008(3) 0.0181(9) Uani 1 1 d . . .
C21 C 0.6565(4) 0.9564(4) 1.0528(3) 0.0204(11) Uani 1 1 d . . .
H21A H 0.7054 1.0196 1.0912 0.025 Uiso 1 1 calc R . .
C22 C 0.6274(4) 0.9645(4) 0.9499(3) 0.0182(10) Uani 1 1 d . . .
H22A H 0.6555 1.0330 0.9188 0.022 Uiso 1 1 calc R . .
N1S N 0.6316(3) 0.5557(4) 0.2374(3) 0.0165(9) Uani 1 1 d . . .
O1S O 0.6034(3) 0.4437(3) 0.2066(2) 0.0230(8) Uani 1 1 d . . .
O2S O 0.5646(3) 0.6218(3) 0.2703(2) 0.0233(8) Uani 1 1 d . . .
O3S O 0.7257(3) 0.5992(3) 0.2328(2) 0.0222(8) Uani 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
Ag1 0.0311(2) 0.01575(16) 0.00913(15) -0.00008(17) 0.00379(13) 0.00246(19)
O1 0.035(2) 0.0177(18) 0.0147(17) 0.0026(14) 0.0071(16) -0.0038(15)
O2 0.041(2) 0.0232(19) 0.0149(17) 0.0009(14) 0.0062(17) -0.0060(16)
N1 0.021(2) 0.0126(17) 0.0103(17) -0.0013(17) 0.0039(16) -0.0018(18)
C2 0.023(3) 0.014(2) 0.018(2) -0.0012(19) 0.006(2) -0.001(2)
C3 0.025(3) 0.013(2) 0.015(2) 0.0029(18) 0.005(2) 0.001(2)
C4 0.020(3) 0.019(2) 0.012(2) -0.0008(19) 0.0057(19) -0.002(2)
C5 0.021(3) 0.014(2) 0.016(2) -0.0014(18) 0.007(2) -0.0056(19)
C6 0.021(3) 0.011(2) 0.015(2) 0.0007(18) 0.002(2) -0.0007(19)
C7 0.021(3) 0.023(3) 0.013(2) 0.0013(18) 0.006(2) 0.000(2)
N8 0.031(3) 0.017(2) 0.0079(19) 0.0014(16) 0.0045(18) -0.0012(18)
C9 0.024(3) 0.016(2) 0.012(2) -0.0004(18) 0.003(2) 0.001(2)
C10 0.031(3) 0.018(3) 0.014(2) -0.0024(19) 0.008(2) -0.004(2)
C11 0.025(3) 0.017(2) 0.015(2) 0.004(2) 0.007(2) 0.003(2)
C12 0.018(3) 0.020(2) 0.012(2) 0.0012(19) 0.004(2) 0.002(2)
C13 0.022(3) 0.016(3) 0.014(2) -0.0024(18) 0.002(2) 0.0029(19)
C14 0.025(3) 0.019(2) 0.011(2) 0.004(2) 0.0025(19) 0.003(2)
N15 0.026(2) 0.017(2) 0.0096(19) -0.0005(16) 0.0045(18) -0.0006(17)
C16 0.018(3) 0.016(2) 0.012(2) 0.0022(18) 0.004(2) 0.0005(19)
C17 0.015(2) 0.015(2) 0.014(2) 0.0024(18) 0.0051(19) 0.0052(18)
C18 0.031(3) 0.016(2) 0.015(2) -0.0021(19) 0.005(2) -0.005(2)
C19 0.030(3) 0.022(3) 0.014(2) -0.0012(19) 0.008(2) -0.008(2)
N20 0.022(2) 0.018(2) 0.0133(18) 0.0011(16) 0.0031(17) -0.0016(17)
C21 0.027(3) 0.018(2) 0.013(2) -0.0031(19) 0.002(2) -0.007(2)
C22 0.024(3) 0.015(2) 0.014(2) 0.0045(18) 0.004(2) -0.003(2)
N1S 0.031(3) 0.0111(19) 0.0075(18) 0.0046(15) 0.0054(17) 0.0025(17)
O1S 0.037(2) 0.0149(17) 0.0160(16) -0.0061(14) 0.0063(16) -0.0081(15)
O2S 0.030(2) 0.0181(18) 0.0251(18) -0.0038(14) 0.0128(16) 0.0011(14)
O3S 0.023(2) 0.0212(17) 0.0233(19) -0.0014(15) 0.0080(16) -0.0048(15)

_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
Ag1 N1 2.210(4) . ?
Ag1 N20 2.222(4) 4_574 ?
O1 C7 1.211(5) . ?
O2 C16 1.236(5) . ?
N1 C6 1.330(6) . ?
N1 C2 1.354(6) . ?
C2 C3 1.383(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.380(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(6) . ?
C4 C7 1.516(6) . ?
C5 C6 1.406(6) . ?
C5 H5AA 0.9500 . ?
C6 H6AA 0.9500 . ?
C7 N8 1.350(6) . ?
N8 C9 1.411(6) . ?
N8 H8 0.9000 . ?
C9 C10 1.387(6) . ?
C9 C14 1.388(7) . ?
C10 C11 1.387(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.384(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.387(6) . ?
C12 N15 1.425(6) . ?
C13 C14 1.395(6) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
N15 C16 1.345(6) . ?
N15 H15 0.9001 . ?
C16 C17 1.517(6) . ?
C17 C22 1.377(6) . ?
C17 C18 1.398(6) . ?
C18 C19 1.387(6) . ?
C18 H18A 0.9500 . ?
C19 N20 1.346(6) . ?
C19 H19A 0.9500 . ?
N20 C21 1.343(6) . ?
N20 Ag1 2.222(4) 4_677 ?
C21 C22 1.378(6) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
N1S O3S 1.248(5) . ?
N1S O2S 1.250(5) . ?
N1S O1S 1.266(5) . ?

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 Ag1 N20 176.59(14) . 4_574 ?
C6 N1 C2 117.7(4) . . ?
C6 N1 Ag1 123.2(3) . . ?
C2 N1 Ag1 119.1(3) . . ?
N1 C2 C3 122.4(4) . . ?
N1 C2 H2A 118.8 . . ?
C3 C2 H2A 118.8 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 C7 117.4(4) . . ?
C5 C4 C7 123.2(4) . . ?
C4 C5 C6 117.6(4) . . ?
C4 C5 H5AA 121.2 . . ?
C6 C5 H5AA 121.2 . . ?
N1 C6 C5 123.6(4) . . ?
N1 C6 H6AA 118.2 . . ?
C5 C6 H6AA 118.2 . . ?
O1 C7 N8 125.8(4) . . ?
O1 C7 C4 119.9(4) . . ?
N8 C7 C4 114.3(4) . . ?
C7 N8 C9 127.1(4) . . ?
C7 N8 H8 120.7 . . ?
C9 N8 H8 111.5 . . ?
C10 C9 C14 118.7(4) . . ?
C10 C9 N8 124.5(4) . . ?
C14 C9 N8 116.7(4) . . ?
C9 C10 C11 120.3(5) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 N15 117.0(4) . . ?
C13 C12 N15 122.6(4) . . ?
C12 C13 C14 118.6(4) . . ?
C12 C13 H13A 120.7 . . ?
C14 C13 H13A 120.7 . . ?
C9 C14 C13 121.6(4) . . ?
C9 C14 H14A 119.2 . . ?
C13 C14 H14A 119.2 . . ?
C16 N15 C12 127.9(4) . . ?
C16 N15 H15 118.4 . . ?
C12 N15 H15 113.7 . . ?
O2 C16 N15 124.9(4) . . ?
O2 C16 C17 119.2(4) . . ?
N15 C16 C17 115.9(4) . . ?
C22 C17 C18 118.0(4) . . ?
C22 C17 C16 117.5(4) . . ?
C18 C17 C16 124.4(4) . . ?
C19 C18 C17 118.3(4) . . ?
C19 C18 H18A 120.8 . . ?
C17 C18 H18A 120.8 . . ?
N20 C19 C18 123.5(4) . . ?
N20 C19 H19A 118.3 . . ?
C18 C19 H19A 118.3 . . ?
C21 N20 C19 117.4(4) . . ?
C21 N20 Ag1 121.6(3) . 4_677 ?
C19 N20 Ag1 121.0(3) . 4_677 ?
N20 C21 C22 122.5(4) . . ?
N20 C21 H21A 118.7 . . ?
C22 C21 H21A 118.7 . . ?
C17 C22 C21 120.2(4) . . ?
C17 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
O3S N1S O2S 120.9(4) . . ?
O3S N1S O1S 119.2(4) . . ?
O2S N1S O1S 119.9(4) . . ?

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
C6 N1 C2 C3 1.6(7) . . . . ?
Ag1 N1 C2 C3 -174.9(4) . . . . ?
N1 C2 C3 C4 -1.4(7) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C2 C3 C4 C7 175.6(4) . . . . ?
C3 C4 C5 C6 1.1(7) . . . . ?
C7 C4 C5 C6 -174.2(4) . . . . ?
C2 N1 C6 C5 -0.5(7) . . . . ?
Ag1 N1 C6 C5 175.9(3) . . . . ?
C4 C5 C6 N1 -0.9(7) . . . . ?
C3 C4 C7 O1 -36.1(7) . . . . ?
C5 C4 C7 O1 139.3(5) . . . . ?
C3 C4 C7 N8 144.9(5) . . . . ?
C5 C4 C7 N8 -39.7(7) . . . . ?
O1 C7 N8 C9 5.4(9) . . . . ?
C4 C7 N8 C9 -175.7(4) . . . . ?
C7 N8 C9 C10 3.3(8) . . . . ?
C7 N8 C9 C14 -178.8(5) . . . . ?
C14 C9 C10 C11 1.5(7) . . . . ?
N8 C9 C10 C11 179.4(5) . . . . ?
C9 C10 C11 C12 0.4(7) . . . . ?
C10 C11 C12 C13 -1.8(7) . . . . ?
C10 C11 C12 N15 179.4(4) . . . . ?
C11 C12 C13 C14 1.3(7) . . . . ?
N15 C12 C13 C14 -180.0(4) . . . . ?
C10 C9 C14 C13 -2.1(8) . . . . ?
N8 C9 C14 C13 179.8(4) . . . . ?
C12 C13 C14 C9 0.7(7) . . . . ?
C11 C12 N15 C16 167.1(5) . . . . ?
C13 C12 N15 C16 -11.7(8) . . . . ?
C12 N15 C16 O2 -2.4(8) . . . . ?
C12 N15 C16 C17 178.3(4) . . . . ?
O2 C16 C17 C22 -18.6(7) . . . . ?
N15 C16 C17 C22 160.8(4) . . . . ?
O2 C16 C17 C18 159.6(5) . . . . ?
N15 C16 C17 C18 -21.1(7) . . . . ?
C22 C17 C18 C19 -0.1(7) . . . . ?
C16 C17 C18 C19 -178.2(4) . . . . ?
C17 C18 C19 N20 -0.8(8) . . . . ?
C18 C19 N20 C21 0.9(7) . . . . ?
C18 C19 N20 Ag1 -177.5(4) . . . 4_677 ?
C19 N20 C21 C22 -0.2(7) . . . . ?
Ag1 N20 C21 C22 178.2(4) 4_677 . . . ?
C18 C17 C22 C21 0.8(7) . . . . ?
C16 C17 C22 C21 179.1(4) . . . . ?
N20 C21 C22 C17 -0.7(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N8 H8 O2 3_676 0.90 2.62 3.434(5) 151 ?
N15 H15 O1S 3_666 0.90 2.09 2.922(5) 154 ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.99
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.135

_publ_section_references         
;
Bruker (2005). APEX2 softwarwe package, Bruker AXS Inc., 5465,
East Cheryl Parkway, Madison, WI 5317.

Sheldrick G.M. (1998). SHELXTL v. 5.10, Structure Determination Software
Suite, Bruker AXS, Madison, Wisconsin, USA.
;

_publ_section_exptl_refinement   
;
The hydrogen atoms of NH groups were found
in the difference Fourier synthesis and normalized at standard X-ray value
0.90 /A. The H(C) atom positions
were calculated. All the hydrogen atoms were refined in isotropic
approximatiom within riding model with the Uiso(H) parameters equal to
1.2Ueq(Ci) and 1.2Ueq(Nj) where U(Ci) are the equivalent thermal parameters
of the carbon atoms and U(Nj) are the equivalent thermal parameters of the
nitrogen atoms to which corresponding H atoms are bonded
;