# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2011

data_global
_journal_name_full               'New J.Chem.'

_journal_coden_Cambridge         0440
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Ohrstrom, Lars'
_publ_contact_author_email       ohrstrom@chalmers.se

_publ_section_title              
;
Bis 4,5-diazafluoren-9-one silver(I) nitrate:
synthesis, X-ray structures, solution chemistry, hydrogel loading,
DNA coupling and anti-bacterial screening
;
loop_
_publ_author_name
A.Massoud
Y.Gohar
V.Langer
P.Lincoln
F.Svensson
J.Janis
;
S.Gardebjer
;
M.Haukka
F.Jonsson
E.Aneheim
P.Lowenhielm
M.Abu-Youssef
;
L.Ohrstrom
;

# Attachment 'MASSOUD12.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 733754'
#TrackingRef 'MASSOUD12.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H12 Ag N5 O5'
_chemical_formula_sum            'C22 H12 Ag N5 O5'
_chemical_formula_weight         534.24

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           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1091(4)
_cell_length_b                   10.3382(5)
_cell_length_c                   12.6053(6)
_cell_angle_alpha                70.963(1)
_cell_angle_beta                 81.468(1)
_cell_angle_gamma                73.538(1)
_cell_volume                     956.18(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4424
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.00

_exptl_crystal_description       prism
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6027
_exptl_absorpt_correction_T_max  0.7622
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(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  'Siemens CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13493
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         28.31
_reflns_number_total             4741
_reflns_number_gt                3699
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2003)'
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_reduction        
'SAINT (Bruker, 2003) & SADABS (Sheldrick, 2003)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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^)+(0.0435P)^2^+0.0175P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4741
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_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
Ag Ag 0.22922(3) 0.24333(2) 0.257190(15) 0.03677(9) Uani 1 1 d . . .
N1 N 0.0136(3) 0.0224(2) 0.27047(19) 0.0303(5) Uani 1 1 d . . .
O1 O 0.1478(2) 0.05952(19) 0.21938(16) 0.0348(4) Uani 1 1 d . . .
O2 O -0.0356(3) 0.0391(3) 0.3628(2) 0.0668(7) Uani 1 1 d . . .
O3 O -0.0627(3) -0.0324(2) 0.22684(19) 0.0595(7) Uani 1 1 d . . .
C1A C 0.2107(3) 0.6423(3) -0.1229(2) 0.0283(5) Uani 1 1 d . . .
H1A H 0.2117 0.7076 -0.1962 0.034 Uiso 1 1 calc R . .
C2A C 0.0972(3) 0.6761(3) -0.0359(2) 0.0309(6) Uani 1 1 d . . .
H2A H 0.0183 0.7666 -0.0489 0.037 Uiso 1 1 calc R . .
C3A C 0.0993(3) 0.5779(3) 0.0697(2) 0.0303(6) Uani 1 1 d . . .
H3A H 0.0200 0.6038 0.1273 0.036 Uiso 1 1 calc R . .
N4A N 0.2086(2) 0.4463(2) 0.09580(16) 0.0253(4) Uani 1 1 d . . .
N5A N 0.4796(3) 0.1750(2) 0.11010(17) 0.0266(4) Uani 1 1 d . . .
C6A C 0.6090(3) 0.0653(3) 0.0963(2) 0.0312(6) Uani 1 1 d . . .
H6A H 0.6365 -0.0163 0.1594 0.037 Uiso 1 1 calc R . .
C7A C 0.7042(3) 0.0644(3) -0.0042(2) 0.0318(6) Uani 1 1 d . . .
H7A H 0.7944 -0.0161 -0.0082 0.038 Uiso 1 1 calc R . .
C8A C 0.6685(3) 0.1807(3) -0.0994(2) 0.0273(5) Uani 1 1 d . . .
H8A H 0.7319 0.1824 -0.1694 0.033 Uiso 1 1 calc R . .
C9A C 0.4608(3) 0.4356(3) -0.16675(19) 0.0235(5) Uani 1 1 d . . .
O1A O 0.5015(2) 0.4818(2) -0.26518(14) 0.0324(4) Uani 1 1 d . . .
C10A C 0.3214(3) 0.5094(3) -0.09728(19) 0.0226(5) Uani 1 1 d . . .
C11A C 0.3156(3) 0.4178(2) 0.01160(19) 0.0213(5) Uani 1 1 d . . .
C12A C 0.5360(3) 0.2934(2) -0.08655(19) 0.0216(5) Uani 1 1 d . . .
C13A C 0.4484(3) 0.2842(2) 0.01841(19) 0.0218(5) Uani 1 1 d . . .
C1B C 0.5290(3) 0.1586(2) 0.6147(2) 0.0258(5) Uani 1 1 d . . .
H1B H 0.5736 0.1451 0.6842 0.031 Uiso 1 1 calc R . .
C2B C 0.6350(3) 0.1207(3) 0.5261(2) 0.0268(5) Uani 1 1 d . . .
H2B H 0.7547 0.0792 0.5348 0.032 Uiso 1 1 calc R . .
C3B C 0.5653(3) 0.1439(3) 0.4252(2) 0.0263(5) Uani 1 1 d . . .
H3B H 0.6407 0.1199 0.3655 0.032 Uiso 1 1 calc R . .
N4B N 0.3964(2) 0.1986(2) 0.40787(16) 0.0230(4) Uani 1 1 d . . .
N5B N 0.0136(3) 0.3202(2) 0.40956(16) 0.0238(4) Uani 1 1 d . . .
C6B C -0.1552(3) 0.3749(3) 0.4301(2) 0.0270(5) Uani 1 1 d . . .
H6B H -0.2310 0.3955 0.3727 0.032 Uiso 1 1 calc R . .
C7B C -0.2253(3) 0.4028(2) 0.5302(2) 0.0262(5) Uani 1 1 d . . .
H7B H -0.3458 0.4409 0.5395 0.031 Uiso 1 1 calc R . .
C8B C -0.1202(3) 0.3754(2) 0.6167(2) 0.0242(5) Uani 1 1 d . . .
H8B H -0.1648 0.3963 0.6850 0.029 Uiso 1 1 calc R . .
C9B C 0.2047(3) 0.2731(2) 0.66804(19) 0.0221(5) Uani 1 1 d . . .
O1B O 0.2079(2) 0.28677(18) 0.75950(13) 0.0267(4) Uani 1 1 d . . .
C10B C 0.3569(3) 0.2163(2) 0.59673(18) 0.0214(5) Uani 1 1 d . . .
C11B C 0.2979(3) 0.2320(2) 0.49353(18) 0.0210(5) Uani 1 1 d . . .
C12B C 0.0523(3) 0.3164(2) 0.59773(18) 0.0210(5) Uani 1 1 d . . .
C13B C 0.1105(3) 0.2923(2) 0.49460(18) 0.0204(5) 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
Ag 0.04891(15) 0.04728(15) 0.01996(11) -0.01100(9) 0.00264(8) -0.02246(11)
N1 0.0232(11) 0.0234(11) 0.0404(13) -0.0064(10) -0.0083(9) -0.0002(9)
O1 0.0283(10) 0.0376(11) 0.0425(11) -0.0184(9) 0.0045(8) -0.0105(8)
O2 0.0460(13) 0.0976(19) 0.0793(18) -0.0627(16) 0.0346(12) -0.0304(13)
O3 0.0745(16) 0.0651(15) 0.0510(14) 0.0032(11) -0.0268(12) -0.0486(13)
C1A 0.0288(13) 0.0263(13) 0.0273(13) -0.0058(11) -0.0059(10) -0.0034(11)
C2A 0.0247(13) 0.0290(14) 0.0390(15) -0.0142(12) -0.0077(11) 0.0007(11)
C3A 0.0220(12) 0.0389(15) 0.0353(14) -0.0224(12) 0.0011(10) -0.0044(11)
N4A 0.0203(10) 0.0347(12) 0.0225(10) -0.0117(9) 0.0010(8) -0.0069(9)
N5A 0.0275(11) 0.0258(11) 0.0234(10) -0.0038(9) -0.0013(8) -0.0059(9)
C6A 0.0320(14) 0.0261(13) 0.0309(14) -0.0023(11) -0.0068(11) -0.0050(11)
C7A 0.0299(14) 0.0255(13) 0.0373(15) -0.0110(11) -0.0050(11) 0.0006(11)
C8A 0.0220(12) 0.0316(13) 0.0282(13) -0.0110(11) 0.0002(10) -0.0048(10)
C9A 0.0192(11) 0.0294(13) 0.0220(12) -0.0074(10) -0.0017(9) -0.0064(10)
O1A 0.0280(9) 0.0396(11) 0.0205(9) -0.0017(8) 0.0021(7) -0.0050(8)
C10A 0.0196(11) 0.0263(12) 0.0218(11) -0.0077(10) -0.0020(9) -0.0048(10)
C11A 0.0175(11) 0.0263(12) 0.0231(11) -0.0103(10) -0.0003(9) -0.0072(9)
C12A 0.0186(11) 0.0239(12) 0.0225(11) -0.0075(9) -0.0023(9) -0.0043(9)
C13A 0.0181(11) 0.0269(12) 0.0222(11) -0.0075(10) -0.0018(9) -0.0077(9)
C1B 0.0251(12) 0.0225(12) 0.0291(13) -0.0072(10) -0.0013(10) -0.0059(10)
C2B 0.0199(12) 0.0231(12) 0.0367(14) -0.0093(11) 0.0011(10) -0.0054(10)
C3B 0.0258(13) 0.0240(12) 0.0297(13) -0.0112(10) 0.0089(10) -0.0088(10)
N4B 0.0266(11) 0.0207(10) 0.0221(10) -0.0076(8) 0.0028(8) -0.0075(8)
N5B 0.0269(11) 0.0200(10) 0.0230(10) -0.0029(8) -0.0042(8) -0.0062(8)
C6B 0.0273(13) 0.0257(13) 0.0288(13) -0.0036(10) -0.0083(10) -0.0098(10)
C7B 0.0187(11) 0.0234(12) 0.0322(13) -0.0019(10) -0.0030(10) -0.0052(10)
C8B 0.0231(12) 0.0227(12) 0.0252(12) -0.0059(10) 0.0033(9) -0.0073(10)
C9B 0.0262(12) 0.0179(11) 0.0201(11) -0.0038(9) 0.0002(9) -0.0051(10)
O1B 0.0291(9) 0.0296(9) 0.0208(8) -0.0099(7) -0.0004(7) -0.0044(7)
C10B 0.0240(12) 0.0184(11) 0.0194(11) -0.0038(9) 0.0010(9) -0.0050(9)
C11B 0.0264(12) 0.0164(11) 0.0198(11) -0.0049(9) 0.0001(9) -0.0063(9)
C12B 0.0237(12) 0.0181(11) 0.0199(11) -0.0041(9) -0.0004(9) -0.0055(9)
C13B 0.0232(12) 0.0167(11) 0.0205(11) -0.0036(9) -0.0007(9) -0.0066(9)

_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
Ag N4B 2.344(2) . ?
Ag O1 2.3809(18) . ?
Ag N4A 2.385(2) . ?
Ag N5B 2.567(2) . ?
N1 O2 1.224(3) . ?
N1 O3 1.229(3) . ?
N1 O1 1.270(3) . ?
C1A C10A 1.377(3) . ?
C1A C2A 1.394(4) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.385(4) . ?
C2A H2A 0.9500 . ?
C3A N4A 1.362(3) . ?
C3A H3A 0.9500 . ?
N4A C11A 1.324(3) . ?
N5A C13A 1.322(3) . ?
N5A C6A 1.348(3) . ?
C6A C7A 1.384(4) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.391(3) . ?
C7A H7A 0.9500 . ?
C8A C12A 1.378(3) . ?
C8A H8A 0.9500 . ?
C9A O1A 1.207(3) . ?
C9A C12A 1.503(3) . ?
C9A C10A 1.510(3) . ?
C10A C11A 1.393(3) . ?
C11A C13A 1.477(3) . ?
C12A C13A 1.393(3) . ?
C1B C10B 1.374(3) . ?
C1B C2B 1.396(3) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.390(3) . ?
C2B H2B 0.9500 . ?
C3B N4B 1.347(3) . ?
C3B H3B 0.9500 . ?
N4B C11B 1.324(3) . ?
N5B C13B 1.330(3) . ?
N5B C6B 1.346(3) . ?
C6B C7B 1.389(3) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.391(3) . ?
C7B H7B 0.9500 . ?
C8B C12B 1.378(3) . ?
C8B H8B 0.9500 . ?
C9B O1B 1.211(3) . ?
C9B C10B 1.510(3) . ?
C9B C12B 1.505(3) . ?
C10B C11B 1.397(3) . ?
C11B C13B 1.470(3) . ?
C12B C13B 1.392(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
N4B Ag O1 121.94(7) . . ?
N4B Ag N4A 123.45(7) . . ?
O1 Ag N4A 111.32(7) . . ?
N4B Ag N5B 75.15(6) . . ?
O1 Ag N5B 107.70(6) . . ?
N4A Ag N5B 106.68(6) . . ?
O2 N1 O3 121.1(2) . . ?
O2 N1 O1 119.8(2) . . ?
O3 N1 O1 119.1(2) . . ?
N1 O1 Ag 119.12(15) . . ?
C10A C1A C2A 116.5(2) . . ?
C10A C1A H1A 121.7 . . ?
C2A C1A H1A 121.7 . . ?
C3A C2A C1A 120.0(2) . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
N4A C3A C2A 123.8(2) . . ?
N4A C3A H3A 118.1 . . ?
C2A C3A H3A 118.1 . . ?
C11A N4A C3A 114.7(2) . . ?
C11A N4A Ag 111.53(15) . . ?
C3A N4A Ag 133.31(16) . . ?
C13A N5A C6A 114.5(2) . . ?
N5A C6A C7A 123.9(2) . . ?
N5A C6A H6A 118.0 . . ?
C7A C6A H6A 118.0 . . ?
C6A C7A C8A 120.4(2) . . ?
C6A C7A H7A 119.8 . . ?
C8A C7A H7A 119.8 . . ?
C12A C8A C7A 116.2(2) . . ?
C12A C8A H8A 121.9 . . ?
C7A C8A H8A 121.9 . . ?
O1A C9A C12A 128.1(2) . . ?
O1A C9A C10A 127.0(2) . . ?
C12A C9A C10A 104.85(19) . . ?
C1A C10A C11A 119.5(2) . . ?
C1A C10A C9A 132.2(2) . . ?
C11A C10A C9A 108.3(2) . . ?
N4A C11A C10A 125.4(2) . . ?
N4A C11A C13A 125.4(2) . . ?
C10A C11A C13A 109.25(19) . . ?
C8A C12A C13A 119.0(2) . . ?
C8A C12A C9A 132.3(2) . . ?
C13A C12A C9A 108.7(2) . . ?
N5A C13A C12A 126.0(2) . . ?
N5A C13A C11A 125.1(2) . . ?
C12A C13A C11A 108.93(19) . . ?
C10B C1B C2B 116.8(2) . . ?
C10B C1B H1B 121.6 . . ?
C2B C1B H1B 121.6 . . ?
C3B C2B C1B 119.9(2) . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
N4B C3B C2B 123.4(2) . . ?
N4B C3B H3B 118.3 . . ?
C2B C3B H3B 118.3 . . ?
C11B N4B C3B 115.6(2) . . ?
C11B N4B Ag 110.54(15) . . ?
C3B N4B Ag 133.78(16) . . ?
C13B N5B C6B 114.3(2) . . ?
C13B N5B Ag 103.89(14) . . ?
C6B N5B Ag 141.76(16) . . ?
N5B C6B C7B 123.9(2) . . ?
N5B C6B H6B 118.1 . . ?
C7B C6B H6B 118.1 . . ?
C6B C7B C8B 120.5(2) . . ?
C6B C7B H7B 119.8 . . ?
C8B C7B H7B 119.8 . . ?
C12B C8B C7B 116.1(2) . . ?
C12B C8B H8B 121.9 . . ?
C7B C8B H8B 121.9 . . ?
O1B C9B C10B 126.8(2) . . ?
O1B C9B C12B 128.1(2) . . ?
C10B C9B C12B 105.00(19) . . ?
C1B C10B C11B 119.2(2) . . ?
C1B C10B C9B 133.0(2) . . ?
C11B C10B C9B 107.8(2) . . ?
N4B C11B C10B 125.0(2) . . ?
N4B C11B C13B 125.5(2) . . ?
C10B C11B C13B 109.50(19) . . ?
C8B C12B C13B 119.2(2) . . ?
C8B C12B C9B 132.3(2) . . ?
C13B C12B C9B 108.47(19) . . ?
N5B C13B C12B 125.9(2) . . ?
N5B C13B C11B 124.9(2) . . ?
C12B C13B C11B 109.13(19) . . ?

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 N1 O1 Ag -26.6(3) . . . . ?
O3 N1 O1 Ag 154.82(18) . . . . ?
N4B Ag O1 N1 85.44(17) . . . . ?
N4A Ag O1 N1 -114.39(17) . . . . ?
N5B Ag O1 N1 2.22(18) . . . . ?
C10A C1A C2A C3A -0.2(4) . . . . ?
C1A C2A C3A N4A 0.3(4) . . . . ?
C2A C3A N4A C11A 0.1(4) . . . . ?
C2A C3A N4A Ag -171.70(18) . . . . ?
N4B Ag N4A C11A 97.02(16) . . . . ?
O1 Ag N4A C11A -62.80(16) . . . . ?
N5B Ag N4A C11A 179.97(15) . . . . ?
N4B Ag N4A C3A -90.9(2) . . . . ?
O1 Ag N4A C3A 109.2(2) . . . . ?
N5B Ag N4A C3A -8.0(2) . . . . ?
C13A N5A C6A C7A 0.4(4) . . . . ?
N5A C6A C7A C8A -0.5(4) . . . . ?
C6A C7A C8A C12A 0.2(4) . . . . ?
C2A C1A C10A C11A -0.4(4) . . . . ?
C2A C1A C10A C9A -179.5(2) . . . . ?
O1A C9A C10A C1A -1.7(4) . . . . ?
C12A C9A C10A C1A 178.4(3) . . . . ?
O1A C9A C10A C11A 179.2(2) . . . . ?
C12A C9A C10A C11A -0.8(2) . . . . ?
C3A N4A C11A C10A -0.8(3) . . . . ?
Ag N4A C11A C10A 172.84(19) . . . . ?
C3A N4A C11A C13A 178.8(2) . . . . ?
Ag N4A C11A C13A -7.6(3) . . . . ?
C1A C10A C11A N4A 0.9(4) . . . . ?
C9A C10A C11A N4A -179.8(2) . . . . ?
C1A C10A C11A C13A -178.7(2) . . . . ?
C9A C10A C11A C13A 0.6(3) . . . . ?
C7A C8A C12A C13A 0.1(4) . . . . ?
C7A C8A C12A C9A 179.3(2) . . . . ?
O1A C9A C12A C8A 1.6(5) . . . . ?
C10A C9A C12A C8A -178.5(3) . . . . ?
O1A C9A C12A C13A -179.2(2) . . . . ?
C10A C9A C12A C13A 0.7(3) . . . . ?
C6A N5A C13A C12A 0.0(4) . . . . ?
C6A N5A C13A C11A -179.1(2) . . . . ?
C8A C12A C13A N5A -0.2(4) . . . . ?
C9A C12A C13A N5A -179.6(2) . . . . ?
C8A C12A C13A C11A 178.9(2) . . . . ?
C9A C12A C13A C11A -0.4(3) . . . . ?
N4A C11A C13A N5A -0.6(4) . . . . ?
C10A C11A C13A N5A 179.0(2) . . . . ?
N4A C11A C13A C12A -179.8(2) . . . . ?
C10A C11A C13A C12A -0.1(3) . . . . ?
C10B C1B C2B C3B 0.9(3) . . . . ?
C1B C2B C3B N4B -1.9(4) . . . . ?
C2B C3B N4B C11B 1.0(3) . . . . ?
C2B C3B N4B Ag -176.63(17) . . . . ?
O1 Ag N4B C11B -100.71(15) . . . . ?
N4A Ag N4B C11B 101.55(16) . . . . ?
N5B Ag N4B C11B 1.15(14) . . . . ?
O1 Ag N4B C3B 77.0(2) . . . . ?
N4A Ag N4B C3B -80.7(2) . . . . ?
N5B Ag N4B C3B 178.9(2) . . . . ?
N4B Ag N5B C13B -0.79(14) . . . . ?
O1 Ag N5B C13B 118.54(14) . . . . ?
N4A Ag N5B C13B -121.85(14) . . . . ?
N4B Ag N5B C6B -179.9(3) . . . . ?
O1 Ag N5B C6B -60.6(3) . . . . ?
N4A Ag N5B C6B 59.0(3) . . . . ?
C13B N5B C6B C7B 1.0(3) . . . . ?
Ag N5B C6B C7B -179.96(17) . . . . ?
N5B C6B C7B C8B 0.4(4) . . . . ?
C6B C7B C8B C12B -1.9(3) . . . . ?
C2B C1B C10B C11B 0.9(3) . . . . ?
C2B C1B C10B C9B -178.2(2) . . . . ?
O1B C9B C10B C1B 4.9(4) . . . . ?
C12B C9B C10B C1B -178.4(2) . . . . ?
O1B C9B C10B C11B -174.2(2) . . . . ?
C12B C9B C10B C11B 2.5(2) . . . . ?
C3B N4B C11B C10B 0.9(3) . . . . ?
Ag N4B C11B C10B 179.06(18) . . . . ?
C3B N4B C11B C13B -179.7(2) . . . . ?
Ag N4B C11B C13B -1.5(3) . . . . ?
C1B C10B C11B N4B -1.8(4) . . . . ?
C9B C10B C11B N4B 177.4(2) . . . . ?
C1B C10B C11B C13B 178.6(2) . . . . ?
C9B C10B C11B C13B -2.1(3) . . . . ?
C7B C8B C12B C13B 2.0(3) . . . . ?
C7B C8B C12B C9B 179.4(2) . . . . ?
O1B C9B C12B C8B -3.0(4) . . . . ?
C10B C9B C12B C8B -179.6(2) . . . . ?
O1B C9B C12B C13B 174.6(2) . . . . ?
C10B C9B C12B C13B -2.0(2) . . . . ?
C6B N5B C13B C12B -0.9(3) . . . . ?
Ag N5B C13B C12B 179.72(19) . . . . ?
C6B N5B C13B C11B 179.8(2) . . . . ?
Ag N5B C13B C11B 0.4(3) . . . . ?
C8B C12B C13B N5B -0.6(4) . . . . ?
C9B C12B C13B N5B -178.6(2) . . . . ?
C8B C12B C13B C11B 178.8(2) . . . . ?
C9B C12B C13B C11B 0.8(3) . . . . ?
N4B C11B C13B N5B 0.8(4) . . . . ?
C10B C11B C13B N5B -179.7(2) . . . . ?
N4B C11B C13B C12B -178.7(2) . . . . ?
C10B C11B C13B C12B 0.9(3) . . . . ?

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
C2A H2A O1 0.95 2.57 3.306(3) 134.0 2_565
C2B H2B O2 0.95 2.57 3.470(4) 157.7 2_656
C3A H3A O1B 0.95 2.41 3.346(3) 167.6 2_566
C3B H3B O2 0.95 2.52 3.175(3) 126.4 1_655
C6B H6B O1A 0.95 2.54 3.430(3) 156.4 2_565

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.084

data_2
_database_code_depnum_ccdc_archive 'CCDC 733755'
#TrackingRef 'MASSOUD12.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H12 Ag N4 O2, N O3, H2 O'
_chemical_formula_sum            'C22 H14 Ag N5 O6'
_chemical_formula_weight         552.25

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           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4881(10)
_cell_length_b                   11.3498(15)
_cell_length_c                   13.2259(17)
_cell_angle_alpha                65.156(3)
_cell_angle_beta                 88.861(3)
_cell_angle_gamma                85.580(3)
_cell_volume                     1016.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    2903
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      23.67

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6338
_exptl_absorpt_correction_T_max  0.9594
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(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  'Siemens CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12668
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         26.48
_reflns_number_total             4194
_reflns_number_gt                2950
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2003)'
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_reduction        
'SAINT (Bruker, 2003) & SADABS (Sheldrick, 2003)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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^)+(0.0635P)^2^+0.2012P] 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         4194
_refine_ls_number_parameters     318
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1.062
_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
AgA Ag 0.5000 0.5000 0.0000 0.04474(18) Uani 1 2 d S . .
O1A O 0.2715(4) 0.9812(3) -0.4675(3) 0.0428(8) Uani 1 1 d . . .
C1A C 0.4887(5) 0.7101(4) -0.4173(3) 0.0314(9) Uani 1 1 d . . .
H1A H 0.4847 0.7537 -0.4963 0.038 Uiso 1 1 calc R . .
C2A C 0.5748(5) 0.5862(4) -0.3613(4) 0.0329(9) Uani 1 1 d . . .
H2A H 0.6296 0.5428 -0.4030 0.039 Uiso 1 1 calc R . .
C3A C 0.5817(5) 0.5258(4) -0.2467(4) 0.0327(9) Uani 1 1 d . . .
H3A H 0.6441 0.4423 -0.2117 0.039 Uiso 1 1 calc R . .
N4A N 0.5036(4) 0.5799(3) -0.1814(3) 0.0286(7) Uani 1 1 d . . .
N5A N 0.2958(4) 0.7335(3) -0.0748(3) 0.0329(8) Uani 1 1 d . . .
C6A C 0.1974(6) 0.8192(5) -0.0459(4) 0.0387(10) Uani 1 1 d . . .
H6A H 0.1777 0.7964 0.0311 0.046 Uiso 1 1 calc R . .
C7A C 0.1234(6) 0.9392(4) -0.1229(4) 0.0391(10) Uani 1 1 d . . .
H7A H 0.0556 0.9960 -0.0981 0.047 Uiso 1 1 calc R . .
C8A C 0.1487(6) 0.9755(4) -0.2359(4) 0.0388(10) Uani 1 1 d . . .
H8A H 0.0984 1.0565 -0.2899 0.047 Uiso 1 1 calc R . .
C9A C 0.3065(5) 0.8936(4) -0.3769(3) 0.0312(9) Uani 1 1 d . . .
C10A C 0.4094(5) 0.7656(4) -0.3506(3) 0.0272(8) Uani 1 1 d . . .
C11A C 0.4183(5) 0.6976(4) -0.2360(3) 0.0263(8) Uani 1 1 d . . .
C12A C 0.2493(5) 0.8900(4) -0.2666(3) 0.0305(9) Uani 1 1 d . . .
C13A C 0.3186(5) 0.7725(4) -0.1833(3) 0.0265(8) Uani 1 1 d . . .
AgB Ag 0.0000 0.5000 0.0000 0.04992(18) Uani 1 2 d S . .
O1B O -0.2699(4) 0.6577(3) 0.3934(3) 0.0469(8) Uani 1 1 d . . .
C1B C -0.3432(5) 0.8029(4) 0.1331(4) 0.0364(10) Uani 1 1 d . . .
H1B H -0.4041 0.8579 0.1626 0.044 Uiso 1 1 calc R . .
C2B C -0.3396(6) 0.8359(4) 0.0192(4) 0.0427(11) Uani 1 1 d . . .
H2B H -0.3994 0.9155 -0.0310 0.051 Uiso 1 1 calc R . .
C3B C -0.2518(6) 0.7560(5) -0.0212(4) 0.0425(11) Uani 1 1 d . . .
H3B H -0.2508 0.7828 -0.0996 0.051 Uiso 1 1 calc R . .
N4B N -0.1651(5) 0.6397(3) 0.0445(3) 0.0341(8) Uani 1 1 d . . .
N5B N -0.0008(4) 0.3917(3) 0.2249(3) 0.0335(8) Uani 1 1 d . . .
C6B C 0.0548(5) 0.2889(4) 0.3202(4) 0.0395(11) Uani 1 1 d . . .
H6B H 0.1187 0.2166 0.3141 0.047 Uiso 1 1 calc R . .
C7B C 0.0249(6) 0.2823(4) 0.4248(4) 0.0402(11) Uani 1 1 d . . .
H7B H 0.0666 0.2064 0.4880 0.048 Uiso 1 1 calc R . .
C8B C -0.0653(5) 0.3851(4) 0.4398(4) 0.0364(10) Uani 1 1 d . . .
H8B H -0.0864 0.3827 0.5116 0.044 Uiso 1 1 calc R . .
C9B C -0.2238(5) 0.6171(4) 0.3249(3) 0.0319(9) Uani 1 1 d . . .
C10B C -0.2536(5) 0.6861(4) 0.2009(3) 0.0296(9) Uani 1 1 d . . .
C11B C -0.1693(5) 0.6094(4) 0.1527(3) 0.0272(8) Uani 1 1 d . . .
C12B C -0.1224(5) 0.4910(4) 0.3434(3) 0.0305(9) Uani 1 1 d . . .
C13B C -0.0887(5) 0.4885(4) 0.2409(3) 0.0268(8) Uani 1 1 d . . .
N1 N 0.2238(5) -0.2097(3) 0.2543(3) 0.0335(8) Uani 1 1 d . . .
O1 O 0.2825(8) -0.2330(5) 0.3458(4) 0.1089(16) Uani 1 1 d U . .
O2 O 0.2602(4) -0.1061(3) 0.1771(3) 0.0511(9) Uani 1 1 d . . .
O3 O 0.1374(5) -0.2890(3) 0.2411(3) 0.0583(10) Uani 1 1 d . . .
O11 O 0.3379(5) 0.0543(3) 0.2959(3) 0.0417(8) Uani 1 1 d . . .
H112 H 0.320(7) 0.021(5) 0.364(5) 0.056(17) Uiso 1 1 d . . .
H111 H 0.328(7) -0.010(5) 0.281(4) 0.052(16) 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
AgA 0.0546(3) 0.0453(3) 0.0249(3) -0.0035(2) -0.0062(2) -0.0140(2)
O1A 0.052(2) 0.0373(17) 0.0305(16) -0.0070(14) -0.0027(14) 0.0065(15)
C1A 0.030(2) 0.040(2) 0.026(2) -0.0153(18) 0.0016(17) -0.0065(18)
C2A 0.029(2) 0.036(2) 0.037(2) -0.0193(19) 0.0050(18) -0.0021(18)
C3A 0.026(2) 0.031(2) 0.041(2) -0.0146(19) 0.0015(18) -0.0039(17)
N4A 0.0243(17) 0.0313(18) 0.0283(17) -0.0100(15) -0.0003(14) -0.0058(14)
N5A 0.0287(18) 0.043(2) 0.0286(19) -0.0157(16) 0.0018(14) -0.0069(15)
C6A 0.034(2) 0.056(3) 0.037(2) -0.029(2) 0.0073(19) -0.010(2)
C7A 0.029(2) 0.050(3) 0.049(3) -0.032(2) 0.0044(19) 0.000(2)
C8A 0.035(2) 0.037(2) 0.046(3) -0.020(2) -0.003(2) 0.0011(19)
C9A 0.029(2) 0.033(2) 0.030(2) -0.0111(19) -0.0019(17) -0.0015(17)
C10A 0.027(2) 0.031(2) 0.0244(19) -0.0114(16) 0.0016(16) -0.0066(17)
C11A 0.024(2) 0.027(2) 0.027(2) -0.0102(16) 0.0000(15) -0.0041(16)
C12A 0.027(2) 0.034(2) 0.032(2) -0.0148(18) 0.0013(17) -0.0046(17)
C13A 0.0203(19) 0.035(2) 0.027(2) -0.0145(17) 0.0007(15) -0.0075(16)
AgB 0.0558(4) 0.0611(4) 0.0479(3) -0.0381(3) 0.0074(2) -0.0024(3)
O1B 0.049(2) 0.056(2) 0.0414(18) -0.0287(16) 0.0086(15) 0.0058(16)
C1B 0.027(2) 0.032(2) 0.047(3) -0.013(2) 0.0021(19) -0.0028(18)
C2B 0.029(2) 0.033(2) 0.050(3) -0.001(2) -0.008(2) -0.0013(19)
C3B 0.038(3) 0.045(3) 0.035(2) -0.007(2) -0.001(2) -0.013(2)
N4B 0.034(2) 0.040(2) 0.0305(19) -0.0151(16) 0.0002(15) -0.0112(16)
N5B 0.0250(18) 0.033(2) 0.049(2) -0.0236(18) -0.0009(16) -0.0006(15)
C6B 0.025(2) 0.032(2) 0.065(3) -0.024(2) -0.007(2) 0.0022(18)
C7B 0.029(2) 0.032(2) 0.051(3) -0.009(2) -0.008(2) -0.0009(19)
C8B 0.030(2) 0.035(2) 0.038(2) -0.0094(19) -0.0014(18) -0.0045(18)
C9B 0.024(2) 0.035(2) 0.039(2) -0.0174(19) 0.0061(17) -0.0056(17)
C10B 0.023(2) 0.028(2) 0.038(2) -0.0138(18) 0.0024(17) -0.0025(16)
C11B 0.022(2) 0.029(2) 0.032(2) -0.0131(17) 0.0023(16) -0.0080(16)
C12B 0.027(2) 0.030(2) 0.034(2) -0.0127(18) 0.0006(17) -0.0042(17)
C13B 0.0207(19) 0.029(2) 0.033(2) -0.0152(17) -0.0008(16) -0.0024(16)
N1 0.0317(19) 0.039(2) 0.0306(19) -0.0158(16) -0.0021(15) -0.0010(16)
O1 0.133(3) 0.117(3) 0.075(2) -0.030(2) -0.015(2) -0.060(2)
O2 0.059(2) 0.0386(18) 0.0409(19) -0.0031(15) 0.0101(16) -0.0004(16)
O3 0.048(2) 0.067(2) 0.083(3) -0.052(2) 0.0131(18) -0.0238(18)
O11 0.052(2) 0.0326(18) 0.041(2) -0.0160(16) 0.0034(16) -0.0035(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.
Note, that 6 restraints were used in order to model the atomic
displacement factors belonging to atom O1 in the nitrate group
more isotropically using the command ISOR .0015 .003 O1. Without
restraints a split of this atom was suggested, but it had no reasonable
chemical interpretation.
;

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
AgA N4A 2.180(3) . ?
AgA N4A 2.180(3) 2_665 ?
O1A C9A 1.210(5) . ?
C1A C10A 1.383(5) . ?
C1A C2A 1.395(6) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.377(6) . ?
C2A H2A 0.9500 . ?
C3A N4A 1.353(5) . ?
C3A H3A 0.9500 . ?
N4A C11A 1.338(5) . ?
N5A C13A 1.324(5) . ?
N5A C6A 1.351(5) . ?
C6A C7A 1.393(6) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.386(6) . ?
C7A H7A 0.9500 . ?
C8A C12A 1.371(6) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.496(6) . ?
C9A C12A 1.498(6) . ?
C10A C11A 1.383(5) . ?
C11A C13A 1.465(5) . ?
C12A C13A 1.393(5) . ?
AgB N4B 2.201(4) 2_565 ?
AgB N4B 2.201(4) . ?
O1B C9B 1.211(5) . ?
C1B C10B 1.378(6) . ?
C1B C2B 1.391(6) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.357(7) . ?
C2B H2B 0.9500 . ?
C3B N4B 1.358(6) . ?
C3B H3B 0.9500 . ?
N4B C11B 1.324(5) . ?
N5B C13B 1.327(5) . ?
N5B C6B 1.354(6) . ?
C6B C7B 1.368(7) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.387(6) . ?
C7B H7B 0.9500 . ?
C8B C12B 1.381(6) . ?
C8B H8B 0.9500 . ?
C9B C12B 1.492(6) . ?
C9B C10B 1.504(6) . ?
C10B C11B 1.389(5) . ?
C11B C13B 1.471(5) . ?
C12B C13B 1.386(6) . ?
N1 O1 1.209(5) . ?
N1 O3 1.219(4) . ?
N1 O2 1.237(4) . ?
O11 H112 0.83(6) . ?
O11 H111 0.84(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
N4A AgA N4A 180.00 . 2_665 ?
C10A C1A C2A 115.9(4) . . ?
C10A C1A H1A 122.0 . . ?
C2A C1A H1A 122.0 . . ?
C3A C2A C1A 121.0(4) . . ?
C3A C2A H2A 119.5 . . ?
C1A C2A H2A 119.5 . . ?
N4A C3A C2A 123.1(4) . . ?
N4A C3A H3A 118.5 . . ?
C2A C3A H3A 118.5 . . ?
C11A N4A C3A 115.4(3) . . ?
C11A N4A AgA 116.3(3) . . ?
C3A N4A AgA 128.4(3) . . ?
C13A N5A C6A 114.7(4) . . ?
N5A C6A C7A 123.4(4) . . ?
N5A C6A H6A 118.3 . . ?
C7A C6A H6A 118.3 . . ?
C8A C7A C6A 119.9(4) . . ?
C8A C7A H7A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C7A C8A C12A 117.3(4) . . ?
C7A C8A H8A 121.3 . . ?
C12A C8A H8A 121.3 . . ?
O1A C9A C10A 128.1(4) . . ?
O1A C9A C12A 126.4(4) . . ?
C10A C9A C12A 105.4(3) . . ?
C1A C10A C11A 119.7(4) . . ?
C1A C10A C9A 132.5(4) . . ?
C11A C10A C9A 107.8(3) . . ?
N4A C11A C10A 124.9(4) . . ?
N4A C11A C13A 125.1(3) . . ?
C10A C11A C13A 110.0(3) . . ?
C8A C12A C13A 118.5(4) . . ?
C8A C12A C9A 133.3(4) . . ?
C13A C12A C9A 108.2(3) . . ?
N5A C13A C12A 126.0(4) . . ?
N5A C13A C11A 125.4(4) . . ?
C12A C13A C11A 108.6(3) . . ?
N4B AgB N4B 180.0 2_565 . ?
C10B C1B C2B 116.4(4) . . ?
C10B C1B H1B 121.8 . . ?
C2B C1B H1B 121.8 . . ?
C3B C2B C1B 120.9(4) . . ?
C3B C2B H2B 119.6 . . ?
C1B C2B H2B 119.6 . . ?
C2B C3B N4B 123.5(4) . . ?
C2B C3B H3B 118.2 . . ?
N4B C3B H3B 118.2 . . ?
C11B N4B C3B 115.0(4) . . ?
C11B N4B AgB 114.3(3) . . ?
C3B N4B AgB 130.5(3) . . ?
C13B N5B C6B 114.0(4) . . ?
N5B C6B C7B 124.2(4) . . ?
N5B C6B H6B 117.9 . . ?
C7B C6B H6B 117.9 . . ?
C6B C7B C8B 120.9(4) . . ?
C6B C7B H7B 119.5 . . ?
C8B C7B H7B 119.5 . . ?
C7B C8B C12B 115.6(4) . . ?
C7B C8B H8B 122.2 . . ?
C12B C8B H8B 122.2 . . ?
O1B C9B C12B 128.2(4) . . ?
O1B C9B C10B 126.7(4) . . ?
C12B C9B C10B 105.0(3) . . ?
C1B C10B C11B 119.0(4) . . ?
C1B C10B C9B 133.0(4) . . ?
C11B C10B C9B 108.0(3) . . ?
N4B C11B C10B 125.2(4) . . ?
N4B C11B C13B 125.5(4) . . ?
C10B C11B C13B 109.2(3) . . ?
C13B C12B C8B 119.6(4) . . ?
C13B C12B C9B 108.7(3) . . ?
C8B C12B C9B 131.7(4) . . ?
N5B C13B C12B 125.6(4) . . ?
N5B C13B C11B 125.5(4) . . ?
C12B C13B C11B 108.9(3) . . ?
O1 N1 O3 119.7(4) . . ?
O1 N1 O2 117.2(4) . . ?
O3 N1 O2 123.1(4) . . ?
H112 O11 H111 100(5) . . ?

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
C10A C1A C2A C3A -1.2(6) . . . . ?
C1A C2A C3A N4A 1.5(6) . . . . ?
C2A C3A N4A C11A -0.2(5) . . . . ?
C2A C3A N4A AgA -180.0(3) . . . . ?
N4A AgA N4A C11A -4(35) 2_665 . . . ?
N4A AgA N4A C3A 176(35) 2_665 . . . ?
C13A N5A C6A C7A 0.5(6) . . . . ?
N5A C6A C7A C8A 0.2(7) . . . . ?
C6A C7A C8A C12A -0.7(6) . . . . ?
C2A C1A C10A C11A -0.4(5) . . . . ?
C2A C1A C10A C9A -180.0(4) . . . . ?
O1A C9A C10A C1A -1.3(7) . . . . ?
C12A C9A C10A C1A 177.0(4) . . . . ?
O1A C9A C10A C11A 179.0(4) . . . . ?
C12A C9A C10A C11A -2.7(4) . . . . ?
C3A N4A C11A C10A -1.5(5) . . . . ?
AgA N4A C11A C10A 178.3(3) . . . . ?
C3A N4A C11A C13A 177.5(3) . . . . ?
AgA N4A C11A C13A -2.6(5) . . . . ?
C1A C10A C11A N4A 1.8(6) . . . . ?
C9A C10A C11A N4A -178.5(3) . . . . ?
C1A C10A C11A C13A -177.4(3) . . . . ?
C9A C10A C11A C13A 2.3(4) . . . . ?
C7A C8A C12A C13A 0.3(6) . . . . ?
C7A C8A C12A C9A -179.7(4) . . . . ?
O1A C9A C12A C8A 0.4(7) . . . . ?
C10A C9A C12A C8A -178.0(4) . . . . ?
O1A C9A C12A C13A -179.6(4) . . . . ?
C10A C9A C12A C13A 2.0(4) . . . . ?
C6A N5A C13A C12A -0.9(5) . . . . ?
C6A N5A C13A C11A -179.5(4) . . . . ?
C8A C12A C13A N5A 0.5(6) . . . . ?
C9A C12A C13A N5A -179.5(3) . . . . ?
C8A C12A C13A C11A 179.3(3) . . . . ?
C9A C12A C13A C11A -0.7(4) . . . . ?
N4A C11A C13A N5A -1.4(6) . . . . ?
C10A C11A C13A N5A 177.8(3) . . . . ?
N4A C11A C13A C12A 179.8(3) . . . . ?
C10A C11A C13A C12A -1.1(4) . . . . ?
C10B C1B C2B C3B 0.0(6) . . . . ?
C1B C2B C3B N4B 1.0(7) . . . . ?
C2B C3B N4B C11B -1.1(6) . . . . ?
C2B C3B N4B AgB -175.4(3) . . . . ?
N4B AgB N4B C11B 50(5) 2_565 . . . ?
N4B AgB N4B C3B -136(5) 2_565 . . . ?
C13B N5B C6B C7B 0.1(6) . . . . ?
N5B C6B C7B C8B -0.9(7) . . . . ?
C6B C7B C8B C12B 0.6(6) . . . . ?
C2B C1B C10B C11B -0.9(6) . . . . ?
C2B C1B C10B C9B 179.2(4) . . . . ?
O1B C9B C10B C1B -4.1(7) . . . . ?
C12B C9B C10B C1B 177.3(4) . . . . ?
O1B C9B C10B C11B 176.0(4) . . . . ?
C12B C9B C10B C11B -2.7(4) . . . . ?
C3B N4B C11B C10B 0.1(6) . . . . ?
AgB N4B C11B C10B 175.4(3) . . . . ?
C3B N4B C11B C13B 178.8(4) . . . . ?
AgB N4B C11B C13B -5.9(5) . . . . ?
C1B C10B C11B N4B 0.9(6) . . . . ?
C9B C10B C11B N4B -179.2(3) . . . . ?
C1B C10B C11B C13B -178.0(3) . . . . ?
C9B C10B C11B C13B 1.9(4) . . . . ?
C7B C8B C12B C13B 0.4(6) . . . . ?
C7B C8B C12B C9B 179.1(4) . . . . ?
O1B C9B C12B C13B -176.2(4) . . . . ?
C10B C9B C12B C13B 2.5(4) . . . . ?
O1B C9B C12B C8B 5.1(7) . . . . ?
C10B C9B C12B C8B -176.3(4) . . . . ?
C6B N5B C13B C12B 1.0(6) . . . . ?
C6B N5B C13B C11B -177.7(3) . . . . ?
C8B C12B C13B N5B -1.3(6) . . . . ?
C9B C12B C13B N5B 179.7(4) . . . . ?
C8B C12B C13B C11B 177.6(3) . . . . ?
C9B C12B C13B C11B -1.4(4) . . . . ?
N4B C11B C13B N5B -0.3(6) . . . . ?
C10B C11B C13B N5B 178.5(3) . . . . ?
N4B C11B C13B C12B -179.3(4) . . . . ?
C10B C11B C13B C12B -0.4(4) . . . . ?

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
O11 H111 O1 0.84(5) 2.36(6) 3.103(6) 148(5) .
O11 H111 O2 0.84(5) 2.17(6) 2.952(5) 155(5) .
O11 H112 O1A 0.83(6) 2.11(6) 2.924(5) 166(5) 1_546
C1A H1A O1 0.95 2.55 3.311(6) 137.2 1_564
C1B H1B O2 0.95 2.53 3.192(5) 126.7 1_465
C2A H2A O1B 0.95 2.58 3.212(5) 124.6 1_654
C2B H2B O2 0.95 2.50 3.167(5) 127.1 2_565
C3A H3A O3 0.95 2.44 3.259(6) 144.2 2_655
C3B H3B O11 0.95 2.54 3.399(6) 151.2 2_565
C6A H6A O3 0.95 2.55 3.495(6) 173.9 1_565
C6B H6B O11 0.95 2.46 3.393(6) 168.3 .
C8B H8B O1 0.95 2.49 3.131(7) 125.2 2_556

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.48
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.095