# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Prof Ashwini Nangia'
_publ_contact_author_email       ASHWINI.NANGIA@GMAIL.COM

_publ_section_title              
;
Silver(I) complexes of N-4-halophenyl-N'-4-pyridyl
ureas. Isostructurality, urea***nitrate hydrogen bonding, and
Ag***halogen interaction
;
loop_
_publ_author_name
'Ashwini Nangia'
'Shreekanth K. Chandran'
'Ranjit Thakuria'

# Attachment '1 chloro.cif'

data_1_chloro
_database_code_depnum_ccdc_archive 'CCDC 692463'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C24 H20 Ag Cl2 N6 O2), (C2 H3 N), (N O3)'
_chemical_formula_sum            'C26 H23 Ag Cl2 N8 O5'
_chemical_formula_weight         706.29

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'
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                   9.3502(6)
_cell_length_b                   12.0861(8)
_cell_length_c                   13.0114(8)
_cell_angle_alpha                85.5080(10)
_cell_angle_beta                 80.5210(10)
_cell_angle_gamma                72.6230(10)
_cell_volume                     1383.45(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5187
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6679
_exptl_absorpt_correction_T_max  0.8440
_exptl_absorpt_process_details   'Bruker AXS SADABS program'

_exptl_special_details           
;
Sheldrick,G.M.,(2003),University of gottingen,Germany
;

_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            14435
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_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         1.59
_diffrn_reflns_theta_max         26.03
_reflns_number_total             5406
_reflns_number_gt                5163
_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 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)+(0.0298P)²+0.8275P] 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         5406
_refine_ls_number_parameters     400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0605
_refine_ls_wR_factor_gt          0.0598
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.002
_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 0.726533(15) 0.701144(12) 0.674832(10) 0.01954(6) Uani 1 1 d . . .
C1 C 0.9970(2) 1.15927(15) 1.41007(14) 0.0171(4) Uani 1 1 d . . .
C2 C 0.8931(2) 1.18726(16) 1.34078(14) 0.0184(4) Uani 1 1 d . . .
H2A H 0.8213 1.2597 1.3424 0.022 Uiso 1 1 calc R . .
C3 C 0.8959(2) 1.10747(16) 1.26895(14) 0.0187(4) Uani 1 1 d . . .
H3 H 0.8254 1.1259 1.2229 0.022 Uiso 1 1 calc R . .
C4 C 1.0052(2) 0.99924(15) 1.26595(14) 0.0166(4) Uani 1 1 d . . .
C5 C 1.1087(2) 0.97280(16) 1.33617(14) 0.0183(4) Uani 1 1 d . . .
H5A H 1.1813 0.9007 1.3345 0.022 Uiso 1 1 calc R . .
C6 C 1.1056(2) 1.05207(16) 1.40864(14) 0.0194(4) Uani 1 1 d . . .
H6A H 1.1751 1.0337 1.4554 0.023 Uiso 1 1 calc R . .
C7 C 0.9387(2) 0.92383(16) 1.11280(14) 0.0180(4) Uani 1 1 d . . .
C8 C 0.9181(2) 0.79913(15) 0.97722(14) 0.0174(4) Uani 1 1 d . . .
C9 C 0.7901(2) 0.87299(16) 0.93986(14) 0.0188(4) Uani 1 1 d . . .
H9 H 0.7381 0.9430 0.9715 0.023 Uiso 1 1 calc R . .
C10 C 0.7422(2) 0.84049(16) 0.85542(15) 0.0195(4) Uani 1 1 d . . .
H10 H 0.6565 0.8903 0.8316 0.023 Uiso 1 1 calc R . .
C11 C 0.9360(2) 0.66990(16) 0.84161(14) 0.0194(4) Uani 1 1 d . . .
H11 H 0.9866 0.6007 0.8083 0.023 Uiso 1 1 calc R . .
C12 C 0.9906(2) 0.69530(16) 0.92555(14) 0.0187(4) Uani 1 1 d . . .
H12 H 1.0758 0.6435 0.9482 0.022 Uiso 1 1 calc R . .
C13 C 0.4957(2) 0.69866(16) 0.53329(15) 0.0189(4) Uani 1 1 d . . .
C14 C 0.4358(2) 0.66918(16) 0.45348(14) 0.0188(4) Uani 1 1 d . . .
H14 H 0.3336 0.7014 0.4484 0.023 Uiso 1 1 calc R . .
C15 C 0.5298(2) 0.59019(15) 0.37975(14) 0.0154(3) Uani 1 1 d . . .
C16 C 0.6835(2) 0.54786(15) 0.39054(14) 0.0172(4) Uani 1 1 d . . .
H16 H 0.7511 0.4973 0.3424 0.021 Uiso 1 1 calc R . .
C17 C 0.7333(2) 0.58191(16) 0.47316(14) 0.0185(4) Uani 1 1 d . . .
H17 H 0.8355 0.5523 0.4794 0.022 Uiso 1 1 calc R . .
C18 C 0.5317(2) 0.47230(15) 0.23173(14) 0.0164(4) Uani 1 1 d . . .
C19 C 0.4640(2) 0.39046(15) 0.08340(14) 0.0157(3) Uani 1 1 d . . .
C20 C 0.3546(2) 0.41167(15) 0.01780(14) 0.0167(4) Uani 1 1 d . . .
H20 H 0.2690 0.4753 0.0290 0.020 Uiso 1 1 calc R . .
C21 C 0.3709(2) 0.33990(16) -0.06381(14) 0.0183(4) Uani 1 1 d . . .
H21 H 0.2972 0.3544 -0.1072 0.022 Uiso 1 1 calc R . .
C22 C 0.4997(2) 0.24601(16) -0.07925(14) 0.0191(4) Uani 1 1 d . . .
C23 C 0.6099(2) 0.22324(16) -0.01544(15) 0.0206(4) Uani 1 1 d . . .
H23 H 0.6956 0.1598 -0.0275 0.025 Uiso 1 1 calc R . .
C24 C 0.5927(2) 0.29513(16) 0.06697(14) 0.0186(4) Uani 1 1 d . . .
H24 H 0.6662 0.2798 0.1106 0.022 Uiso 1 1 calc R . .
C25 C 0.4273(2) 0.01195(19) 0.64546(16) 0.0277(4) Uani 1 1 d . . .
C26 C 0.3082(2) 0.11953(19) 0.63396(19) 0.0331(5) Uani 1 1 d . . .
H26A H 0.3186 0.1475 0.5628 0.050 Uiso 1 1 calc R . .
H26B H 0.3164 0.1763 0.6786 0.050 Uiso 1 1 calc R . .
H26C H 0.2112 0.1058 0.6529 0.050 Uiso 1 1 calc R . .
Cl1 Cl 0.99085(5) 1.26213(4) 1.49932(4) 0.02189(10) Uani 1 1 d . . .
Cl2 Cl 0.52340(6) 0.15298(4) -0.18085(4) 0.02974(12) Uani 1 1 d . . .
H1 H 1.070(2) 0.849(2) 1.2073(17) 0.018(5) Uiso 1 1 d . . .
H2 H 1.036(2) 0.7660(19) 1.0880(16) 0.018(5) Uiso 1 1 d . . .
H5 H 0.372(3) 0.5946(19) 0.3006(17) 0.024(6) Uiso 1 1 d . . .
H6 H 0.366(3) 0.5171(19) 0.1679(16) 0.015(5) Uiso 1 1 d . . .
H13 H 0.434(2) 0.7522(18) 0.5820(16) 0.019(5) Uiso 1 1 d . . .
N1 N 1.01620(18) 0.91317(14) 1.19569(12) 0.0190(3) Uani 1 1 d . . .
N2 N 0.97655(18) 0.82043(14) 1.06215(12) 0.0188(3) Uani 1 1 d . . .
N3 N 0.81209(17) 0.74064(13) 0.80496(12) 0.0171(3) Uani 1 1 d . . .
N4 N 0.64276(17) 0.65583(13) 0.54574(12) 0.0175(3) Uani 1 1 d . . .
N5 N 0.46473(18) 0.56100(14) 0.30202(12) 0.0178(3) Uani 1 1 d . . .
N6 N 0.43550(18) 0.46727(14) 0.16530(12) 0.0168(3) Uani 1 1 d . . .
N7 N 0.06907(18) 0.60887(13) 0.25658(12) 0.0213(3) Uani 1 1 d . . .
N8 N 0.5204(2) -0.07190(17) 0.65317(18) 0.0424(5) Uani 1 1 d . . .
O1 O 0.84874(16) 1.01294(12) 1.08661(10) 0.0248(3) Uani 1 1 d . . .
O2 O 0.65982(15) 0.40799(11) 0.23132(10) 0.0229(3) Uani 1 1 d . . .
O3 O 0.16496(15) 0.66017(12) 0.21045(12) 0.0283(3) Uani 1 1 d . . .
O4 O -0.04993(19) 0.62412(15) 0.22168(15) 0.0461(5) Uani 1 1 d . . .
O5 O 0.09983(18) 0.54428(13) 0.33302(11) 0.0344(4) 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
Ag1 N3 2.1296(15) . ?
Ag1 N4 2.1374(15) . ?
C1 C2 1.384(3) . ?
C1 C6 1.386(3) . ?
C1 Cl1 1.7491(18) . ?
C2 C3 1.386(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.398(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(3) . ?
C4 N1 1.408(2) . ?
C5 C6 1.387(3) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 O1 1.216(2) . ?
C7 N1 1.373(2) . ?
C7 N2 1.382(2) . ?
C8 N2 1.383(2) . ?
C8 C9 1.397(3) . ?
C8 C12 1.400(3) . ?
C9 C10 1.377(3) . ?
C9 H9 0.9300 . ?
C10 N3 1.351(3) . ?
C10 H10 0.9300 . ?
C11 N3 1.352(2) . ?
C11 C12 1.370(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 N4 1.349(2) . ?
C13 C14 1.374(3) . ?
C13 H13 0.94(2) . ?
C14 C15 1.403(2) . ?
C14 H14 0.9300 . ?
C15 N5 1.380(2) . ?
C15 C16 1.401(2) . ?
C16 C17 1.375(3) . ?
C16 H16 0.9300 . ?
C17 N4 1.350(2) . ?
C17 H17 0.9300 . ?
C18 O2 1.217(2) . ?
C18 N6 1.363(2) . ?
C18 N5 1.394(2) . ?
C19 C20 1.392(2) . ?
C19 C24 1.395(3) . ?
C19 N6 1.408(2) . ?
C20 C21 1.384(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(3) . ?
C22 Cl2 1.7461(18) . ?
C23 C24 1.392(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N8 1.132(3) . ?
C25 C26 1.453(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
N1 H1 0.80(2) . ?
N2 H2 0.82(2) . ?
N5 H5 0.85(2) . ?
N6 H6 0.74(2) . ?
N7 O4 1.228(2) . ?
N7 O5 1.233(2) . ?
N7 O3 1.283(2) . ?

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
N3 Ag1 N4 178.18(5) . . ?
C2 C1 C6 120.95(17) . . ?
C2 C1 Cl1 118.95(14) . . ?
C6 C1 Cl1 120.10(14) . . ?
C1 C2 C3 120.08(17) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 C4 119.76(16) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.28(17) . . ?
C5 C4 N1 117.22(16) . . ?
C3 C4 N1 123.50(16) . . ?
C6 C5 C4 121.15(17) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C1 C6 C5 118.78(17) . . ?
C1 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
O1 C7 N1 124.51(17) . . ?
O1 C7 N2 124.09(17) . . ?
N1 C7 N2 111.40(16) . . ?
N2 C8 C9 124.77(17) . . ?
N2 C8 C12 117.94(16) . . ?
C9 C8 C12 117.28(16) . . ?
C10 C9 C8 118.93(17) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N3 C10 C9 124.06(17) . . ?
N3 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
N3 C11 C12 123.14(17) . . ?
N3 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C8 120.06(17) . . ?
C11 C12 H12 120.0 . . ?
C8 C12 H12 120.0 . . ?
N4 C13 C14 123.61(17) . . ?
N4 C13 H13 116.6(13) . . ?
C14 C13 H13 119.8(13) . . ?
C13 C14 C15 119.64(16) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N5 C15 C16 125.08(16) . . ?
N5 C15 C14 117.89(16) . . ?
C16 C15 C14 117.03(16) . . ?
C17 C16 C15 119.27(16) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
N4 C17 C16 123.95(16) . . ?
N4 C17 H17 118.0 . . ?
C16 C17 H17 118.0 . . ?
O2 C18 N6 125.19(17) . . ?
O2 C18 N5 123.45(16) . . ?
N6 C18 N5 111.37(15) . . ?
C20 C19 C24 119.62(16) . . ?
C20 C19 N6 116.87(16) . . ?
C24 C19 N6 123.49(16) . . ?
C21 C20 C19 121.24(17) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 118.34(17) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C23 C22 C21 121.53(17) . . ?
C23 C22 Cl2 118.87(14) . . ?
C21 C22 Cl2 119.60(14) . . ?
C22 C23 C24 119.99(17) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 119.27(17) . . ?
C23 C24 H24 120.4 . . ?
C19 C24 H24 120.4 . . ?
N8 C25 C26 179.2(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 N1 C4 127.48(16) . . ?
C7 N1 H1 115.7(15) . . ?
C4 N1 H1 116.6(15) . . ?
C7 N2 C8 126.98(16) . . ?
C7 N2 H2 115.2(15) . . ?
C8 N2 H2 117.7(15) . . ?
C10 N3 C11 116.52(16) . . ?
C10 N3 Ag1 120.25(12) . . ?
C11 N3 Ag1 123.23(12) . . ?
C13 N4 C17 116.45(16) . . ?
C13 N4 Ag1 121.57(12) . . ?
C17 N4 Ag1 121.97(12) . . ?
C15 N5 C18 126.67(16) . . ?
C15 N5 H5 117.4(15) . . ?
C18 N5 H5 115.5(15) . . ?
C18 N6 C19 127.58(16) . . ?
C18 N6 H6 114.2(17) . . ?
C19 N6 H6 117.3(17) . . ?
O4 N7 O5 121.98(17) . . ?
O4 N7 O3 118.64(16) . . ?
O5 N7 O3 119.37(16) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.03
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.100

# Attachment '2 bromo.cif'

data_2_bromo
_database_code_depnum_ccdc_archive 'CCDC 692464'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C24 H20 Ag Br2 N6 O2), (C2 H3 N), (N O3)'
_chemical_formula_sum            'C26 H23 Ag Br2 N8 O5'
_chemical_formula_weight         795.21

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'
Br Br -0.2901 2.4595 '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                   9.5477(5)
_cell_length_b                   12.3303(6)
_cell_length_c                   12.8922(7)
_cell_angle_alpha                84.5970(10)
_cell_angle_beta                 79.3760(10)
_cell_angle_gamma                71.7090(10)
_cell_volume                     1415.29(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    3.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3012
_exptl_absorpt_correction_T_max  0.5339
_exptl_absorpt_process_details   'Bruker AXS SADABS program'

_exptl_special_details           
;
Sheldrick,G.M.,(2003),University of gottingen,Germany
;

_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            14663
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         26.02
_reflns_number_total             5522
_reflns_number_gt                5186
_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 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)+(0.0326P)²+0.5189P] 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         5522
_refine_ls_number_parameters     400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0550
_refine_ls_wR_factor_gt          0.0542
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_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 0.731161(16) 0.696236(12) 0.674182(11) 0.02160(5) Uani 1 1 d . . .
Br1 Br 0.98555(2) 1.266846(16) 1.493687(15) 0.02226(6) Uani 1 1 d . . .
Br2 Br 0.51431(2) 0.146764(18) -0.175439(17) 0.03056(6) Uani 1 1 d . . .
C1 C 0.9930(2) 1.15425(16) 1.39942(15) 0.0191(4) Uani 1 1 d . . .
C2 C 0.8903(2) 1.18173(16) 1.33054(15) 0.0208(4) Uani 1 1 d . . .
H2A H 0.8193 1.2535 1.3313 0.025 Uiso 1 1 calc R . .
C3 C 0.8939(2) 1.10150(16) 1.26034(15) 0.0209(4) Uani 1 1 d . . .
H3 H 0.8248 1.1193 1.2143 0.025 Uiso 1 1 calc R . .
C4 C 1.0013(2) 0.99449(16) 1.25909(15) 0.0186(4) Uani 1 1 d . . .
C5 C 1.1027(2) 0.96850(16) 1.32944(15) 0.0202(4) Uani 1 1 d . . .
H5A H 1.1739 0.8969 1.3291 0.024 Uiso 1 1 calc R . .
C6 C 1.0988(2) 1.04820(17) 1.40012(15) 0.0208(4) Uani 1 1 d . . .
H6A H 1.1666 1.0303 1.4472 0.025 Uiso 1 1 calc R . .
C7 C 0.9377(2) 0.91842(16) 1.10729(15) 0.0202(4) Uani 1 1 d . . .
C8 C 0.9198(2) 0.79411(16) 0.97356(15) 0.0193(4) Uani 1 1 d . . .
C9 C 0.7951(2) 0.86753(16) 0.93507(16) 0.0212(4) Uani 1 1 d . . .
H9 H 0.7445 0.9378 0.9651 0.025 Uiso 1 1 calc R . .
C10 C 0.7477(2) 0.83450(17) 0.85165(15) 0.0211(4) Uani 1 1 d . . .
H10 H 0.6642 0.8843 0.8268 0.025 Uiso 1 1 calc R . .
C11 C 0.9360(2) 0.66380(16) 0.84156(15) 0.0215(4) Uani 1 1 d . . .
H11 H 0.9850 0.5943 0.8097 0.026 Uiso 1 1 calc R . .
C12 C 0.9901(2) 0.68961(16) 0.92449(15) 0.0211(4) Uani 1 1 d . . .
H12 H 1.0733 0.6379 0.9481 0.025 Uiso 1 1 calc R . .
C13 C 0.4990(2) 0.69931(17) 0.53618(16) 0.0215(4) Uani 1 1 d . . .
C14 C 0.4395(2) 0.67099(16) 0.45698(15) 0.0211(4) Uani 1 1 d . . .
H14 H 0.3386 0.7038 0.4530 0.025 Uiso 1 1 calc R . .
C15 C 0.5315(2) 0.59262(15) 0.38230(15) 0.0182(4) Uani 1 1 d . . .
C16 C 0.6833(2) 0.54967(16) 0.39044(15) 0.0206(4) Uani 1 1 d . . .
H16 H 0.7496 0.4996 0.3412 0.025 Uiso 1 1 calc R . .
C17 C 0.7332(2) 0.58256(16) 0.47233(15) 0.0209(4) Uani 1 1 d . . .
H17 H 0.8342 0.5527 0.4771 0.025 Uiso 1 1 calc R . .
C18 C 0.5324(2) 0.47705(16) 0.23464(15) 0.0185(4) Uani 1 1 d . . .
C19 C 0.4638(2) 0.39564(15) 0.08934(14) 0.0174(4) Uani 1 1 d . . .
C20 C 0.3552(2) 0.41754(16) 0.02460(15) 0.0188(4) Uani 1 1 d . . .
H20 H 0.2721 0.4821 0.0349 0.023 Uiso 1 1 calc R . .
C21 C 0.3690(2) 0.34480(16) -0.05481(15) 0.0201(4) Uani 1 1 d . . .
H21 H 0.2960 0.3595 -0.0975 0.024 Uiso 1 1 calc R . .
C22 C 0.4941(2) 0.24969(16) -0.06913(15) 0.0207(4) Uani 1 1 d . . .
C23 C 0.6034(2) 0.22642(17) -0.00629(16) 0.0239(4) Uani 1 1 d . . .
H23 H 0.6867 0.1621 -0.0174 0.029 Uiso 1 1 calc R . .
C24 C 0.5885(2) 0.29947(16) 0.07348(16) 0.0225(4) Uani 1 1 d . . .
H24 H 0.6617 0.2842 0.1161 0.027 Uiso 1 1 calc R . .
C25 C 0.4316(3) 0.00957(19) 0.64122(17) 0.0293(5) Uani 1 1 d . . .
C26 C 0.3091(3) 0.11196(19) 0.62623(19) 0.0337(5) Uani 1 1 d . . .
H26A H 0.3261 0.1426 0.5554 0.051 Uiso 1 1 calc R . .
H26B H 0.3033 0.1678 0.6753 0.051 Uiso 1 1 calc R . .
H26C H 0.2170 0.0933 0.6381 0.051 Uiso 1 1 calc R . .
H1 H 1.073(3) 0.844(2) 1.2026(18) 0.025(6) Uiso 1 1 d . . .
H2 H 1.033(3) 0.763(2) 1.0812(18) 0.023(6) Uiso 1 1 d . . .
H5 H 0.370(3) 0.600(2) 0.305(2) 0.040(7) Uiso 1 1 d . . .
H6 H 0.364(2) 0.5202(18) 0.1718(16) 0.010(5) Uiso 1 1 d . . .
H13 H 0.437(2) 0.7537(17) 0.5866(16) 0.014(5) Uiso 1 1 d . . .
N1 N 1.01308(19) 0.90850(14) 1.19067(13) 0.0211(3) Uani 1 1 d . . .
N2 N 0.97768(19) 0.81639(14) 1.05717(13) 0.0211(3) Uani 1 1 d . . .
N3 N 0.81535(18) 0.73423(14) 0.80408(12) 0.0203(3) Uani 1 1 d . . .
N4 N 0.64403(18) 0.65581(13) 0.54630(12) 0.0195(3) Uani 1 1 d . . .
N5 N 0.46656(18) 0.56398(14) 0.30572(13) 0.0200(3) Uani 1 1 d . . .
N6 N 0.43719(19) 0.47292(14) 0.16959(13) 0.0190(3) Uani 1 1 d . . .
N7 N 0.07371(19) 0.61044(13) 0.25768(13) 0.0235(4) Uani 1 1 d . . .
N8 N 0.5276(2) -0.07063(18) 0.65140(17) 0.0416(5) Uani 1 1 d . . .
O1 O 0.84792(16) 1.00578(12) 1.08074(11) 0.0276(3) Uani 1 1 d . . .
O2 O 0.65960(15) 0.41329(12) 0.23237(11) 0.0247(3) Uani 1 1 d . . .
O3 O 0.16667(16) 0.66073(12) 0.20915(13) 0.0332(4) Uani 1 1 d . . .
O4 O -0.0428(2) 0.62495(17) 0.22336(17) 0.0549(5) Uani 1 1 d . . .
O5 O 0.1037(2) 0.54774(13) 0.33595(12) 0.0399(4) 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
Ag1 N3 2.1332(16) . ?
Ag1 N4 2.1400(16) . ?
Br1 C1 1.9062(19) . ?
Br2 C22 1.8981(19) . ?
C1 C6 1.379(3) . ?
C1 C2 1.386(3) . ?
C2 C3 1.391(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.393(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(3) . ?
C4 N1 1.407(2) . ?
C5 C6 1.390(3) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 O1 1.213(2) . ?
C7 N1 1.376(2) . ?
C7 N2 1.381(2) . ?
C8 N2 1.383(2) . ?
C8 C9 1.393(3) . ?
C8 C12 1.402(3) . ?
C9 C10 1.380(3) . ?
C9 H9 0.9300 . ?
C10 N3 1.348(3) . ?
C10 H10 0.9300 . ?
C11 N3 1.346(3) . ?
C11 C12 1.372(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 N4 1.345(3) . ?
C13 C14 1.376(3) . ?
C13 H13 0.96(2) . ?
C14 C15 1.401(3) . ?
C14 H14 0.9300 . ?
C15 N5 1.383(2) . ?
C15 C16 1.399(3) . ?
C16 C17 1.376(3) . ?
C16 H16 0.9300 . ?
C17 N4 1.353(2) . ?
C17 H17 0.9300 . ?
C18 O2 1.219(2) . ?
C18 N6 1.360(2) . ?
C18 N5 1.391(2) . ?
C19 C24 1.391(3) . ?
C19 C20 1.395(3) . ?
C19 N6 1.407(2) . ?
C20 C21 1.385(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(3) . ?
C23 C24 1.389(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N8 1.134(3) . ?
C25 C26 1.453(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
N1 H1 0.84(2) . ?
N2 H2 0.78(2) . ?
N5 H5 0.89(3) . ?
N6 H6 0.75(2) . ?
N7 O4 1.228(2) . ?
N7 O5 1.232(2) . ?
N7 O3 1.277(2) . ?

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
N3 Ag1 N4 178.68(6) . . ?
C6 C1 C2 121.17(18) . . ?
C6 C1 Br1 120.36(14) . . ?
C2 C1 Br1 118.47(14) . . ?
C1 C2 C3 119.67(17) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C2 C3 C4 119.89(18) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.44(18) . . ?
C5 C4 N1 116.96(17) . . ?
C3 C4 N1 123.60(17) . . ?
C6 C5 C4 120.83(18) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C1 C6 C5 118.98(18) . . ?
C1 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
O1 C7 N1 124.38(18) . . ?
O1 C7 N2 124.17(18) . . ?
N1 C7 N2 111.45(17) . . ?
N2 C8 C9 124.74(18) . . ?
N2 C8 C12 117.94(17) . . ?
C9 C8 C12 117.31(17) . . ?
C10 C9 C8 119.02(18) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N3 C10 C9 123.80(18) . . ?
N3 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
N3 C11 C12 123.14(18) . . ?
N3 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C8 119.88(18) . . ?
C11 C12 H12 120.1 . . ?
C8 C12 H12 120.1 . . ?
N4 C13 C14 123.29(18) . . ?
N4 C13 H13 116.6(12) . . ?
C14 C13 H13 120.1(12) . . ?
C13 C14 C15 119.81(18) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N5 C15 C16 124.77(17) . . ?
N5 C15 C14 118.03(17) . . ?
C16 C15 C14 117.20(17) . . ?
C17 C16 C15 119.04(18) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
N4 C17 C16 123.93(18) . . ?
N4 C17 H17 118.0 . . ?
C16 C17 H17 118.0 . . ?
O2 C18 N6 125.18(18) . . ?
O2 C18 N5 123.32(17) . . ?
N6 C18 N5 111.50(16) . . ?
C24 C19 C20 119.44(17) . . ?
C24 C19 N6 123.84(17) . . ?
C20 C19 N6 116.70(16) . . ?
C21 C20 C19 121.11(17) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 118.42(17) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C23 C22 C21 121.54(18) . . ?
C23 C22 Br2 119.04(14) . . ?
C21 C22 Br2 119.41(14) . . ?
C22 C23 C24 119.74(18) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 119.75(18) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
N8 C25 C26 179.0(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 N1 C4 127.31(17) . . ?
C7 N1 H1 116.9(16) . . ?
C4 N1 H1 115.8(16) . . ?
C7 N2 C8 127.05(17) . . ?
C7 N2 H2 118.0(17) . . ?
C8 N2 H2 114.7(17) . . ?
C11 N3 C10 116.85(17) . . ?
C11 N3 Ag1 123.62(13) . . ?
C10 N3 Ag1 119.52(13) . . ?
C13 N4 C17 116.68(17) . . ?
C13 N4 Ag1 122.34(13) . . ?
C17 N4 Ag1 120.97(13) . . ?
C15 N5 C18 126.85(17) . . ?
C15 N5 H5 117.2(17) . . ?
C18 N5 H5 115.7(17) . . ?
C18 N6 C19 127.59(17) . . ?
C18 N6 H6 118.0(16) . . ?
C19 N6 H6 114.1(16) . . ?
O4 N7 O5 121.86(19) . . ?
O4 N7 O3 118.43(17) . . ?
O5 N7 O3 119.69(18) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.095

# Attachment '3 iodo.cif'

data_iodo
_database_code_depnum_ccdc_archive 'CCDC 692465'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C48 H40 Ag2 I4 N12 O4), 2(C2 H3 N), 2(N O3)'
_chemical_formula_sum            'C52 H46 Ag2 I4 N16 O10'
_chemical_formula_weight         1778.39

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'
I I -0.4742 1.8119 '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                   13.2760(10)
_cell_length_b                   15.0546(12)
_cell_length_c                   17.5415(14)
_cell_angle_alpha                107.8060(10)
_cell_angle_beta                 105.0930(10)
_cell_angle_gamma                106.9840(10)
_cell_volume                     2947.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6541
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.00

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_absorpt_coefficient_mu    2.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5046
_exptl_absorpt_correction_T_max  0.8053
_exptl_absorpt_process_details   'Bruker AXS SADABS program'

_exptl_special_details           
;
Sheldrick,G.M.,(2003),University of gottingen,Germany
;

_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            30708
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         26.04
_reflns_number_total             11524
_reflns_number_gt                8653
_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    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0402P)²+0.0000P] 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         11524
_refine_ls_number_parameters     783
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_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 1.30123(3) 0.86748(3) 1.18852(2) 0.02219(9) Uani 1 1 d . . .
Ag2 Ag 0.66775(3) 0.62971(3) 0.27719(2) 0.02282(9) Uani 1 1 d . . .
C1 C 1.7406(4) 0.8522(3) 1.8939(3) 0.0202(10) Uani 1 1 d . . .
C2 C 1.6451(4) 0.8670(3) 1.9011(3) 0.0196(10) Uani 1 1 d . . .
H2A H 1.6294 0.8716 1.9517 0.024 Uiso 1 1 calc R . .
C3 C 1.5722(4) 0.8751(3) 1.8328(3) 0.0181(10) Uani 1 1 d . . .
H3 H 1.5062 0.8854 1.8367 0.022 Uiso 1 1 calc R . .
C4 C 1.5955(4) 0.8682(3) 1.7593(3) 0.0186(10) Uani 1 1 d . . .
C5 C 1.6919(4) 0.8536(4) 1.7529(3) 0.0256(11) Uani 1 1 d . . .
H5A H 1.7076 0.8491 1.7023 0.031 Uiso 1 1 calc R . .
C6 C 1.7653(4) 0.8454(4) 1.8205(3) 0.0262(11) Uani 1 1 d . . .
H6A H 1.8315 0.8353 1.8166 0.031 Uiso 1 1 calc R . .
C7 C 1.5128(4) 0.8627(3) 1.6125(3) 0.0197(10) Uani 1 1 d . . .
C8 C 1.3997(3) 0.8770(3) 1.4835(3) 0.0184(10) Uani 1 1 d . . .
C9 C 1.3270(4) 0.9217(3) 1.4545(3) 0.0247(11) Uani 1 1 d . . .
H9 H 1.2988 0.9573 1.4927 0.030 Uiso 1 1 calc R . .
C10 C 1.2969(4) 0.9140(3) 1.3716(3) 0.0241(11) Uani 1 1 d . . .
H10 H 1.2479 0.9451 1.3536 0.029 Uiso 1 1 calc R . .
C11 C 1.3994(4) 0.8192(3) 1.3406(3) 0.0229(10) Uani 1 1 d . . .
H11A H 1.4242 0.7824 1.3004 0.027 Uiso 1 1 calc R . .
C12 C 1.4338(4) 0.8227(3) 1.4230(3) 0.0203(10) Uani 1 1 d . . .
H12A H 1.4803 0.7885 1.4383 0.024 Uiso 1 1 calc R . .
C13 C 1.1705(4) 0.8827(3) 1.0275(3) 0.0230(11) Uani 1 1 d . . .
H13 H 1.1199 0.8836 1.0571 0.028 Uiso 1 1 calc R . .
C14 C 1.1369(4) 0.8851(3) 0.9471(3) 0.0212(10) Uani 1 1 d . . .
H14 H 1.0655 0.8875 0.9224 0.025 Uiso 1 1 calc R . .
C15 C 1.2106(4) 0.8839(3) 0.9031(3) 0.0195(10) Uani 1 1 d . . .
C16 C 1.3144(4) 0.8816(3) 0.9441(3) 0.0218(10) Uani 1 1 d . . .
H16 H 1.3675 0.8821 0.9167 0.026 Uiso 1 1 calc R . .
C17 C 1.3400(4) 0.8786(3) 1.0244(3) 0.0216(10) Uani 1 1 d . . .
H17 H 1.4107 0.8760 1.0507 0.026 Uiso 1 1 calc R . .
C18 C 1.0865(4) 0.8791(3) 0.7682(3) 0.0205(10) Uani 1 1 d . . .
C19 C 1.0088(4) 0.8832(3) 0.6246(3) 0.0198(10) Uani 1 1 d . . .
C20 C 0.9053(4) 0.8852(3) 0.6267(3) 0.0220(10) Uani 1 1 d . . .
H20 H 0.8896 0.8889 0.6772 0.026 Uiso 1 1 calc R . .
C21 C 0.8253(4) 0.8819(3) 0.5561(3) 0.0209(10) Uani 1 1 d . . .
H21 H 0.7553 0.8840 0.5584 0.025 Uiso 1 1 calc R . .
C22 C 0.8471(4) 0.8754(3) 0.4817(3) 0.0197(10) Uani 1 1 d . . .
C23 C 0.9498(4) 0.8736(3) 0.4782(3) 0.0208(10) Uani 1 1 d . . .
H23 H 0.9651 0.8700 0.4276 0.025 Uiso 1 1 calc R . .
C24 C 1.0298(4) 0.8772(3) 0.5493(3) 0.0189(10) Uani 1 1 d . . .
H24 H 1.0999 0.8755 0.5469 0.023 Uiso 1 1 calc R . .
C25 C 1.1305(4) 0.6236(3) 0.9824(3) 0.0175(9) Uani 1 1 d . . .
C26 C 1.0258(4) 0.6197(3) 0.9849(3) 0.0208(10) Uani 1 1 d . . .
H26 H 1.0080 0.6165 1.0333 0.025 Uiso 1 1 calc R . .
C27 C 0.9477(4) 0.6206(3) 0.9158(3) 0.0227(10) Uani 1 1 d . . .
H27 H 0.8753 0.6172 0.9163 0.027 Uiso 1 1 calc R . .
C28 C 0.9748(3) 0.6266(3) 0.8449(3) 0.0173(10) Uani 1 1 d . . .
C29 C 1.0798(4) 0.6289(3) 0.8438(3) 0.0202(10) Uani 1 1 d . . .
H29 H 1.0976 0.6310 0.7952 0.024 Uiso 1 1 calc R . .
C30 C 1.1585(4) 0.6281(3) 0.9126(3) 0.0205(10) Uani 1 1 d . . .
H30 H 1.2307 0.6306 0.9120 0.025 Uiso 1 1 calc R . .
C31 C 0.8962(4) 0.6328(3) 0.7024(3) 0.0216(10) Uani 1 1 d . . .
C32 C 0.7680(4) 0.6240(3) 0.5670(3) 0.0178(10) Uani 1 1 d . . .
C33 C 0.6642(4) 0.6288(3) 0.5272(3) 0.0220(10) Uani 1 1 d . . .
H33 H 0.6137 0.6331 0.5566 0.026 Uiso 1 1 calc R . .
C34 C 0.6364(4) 0.6274(3) 0.4459(3) 0.0229(10) Uani 1 1 d . . .
H34 H 0.5659 0.6307 0.4202 0.028 Uiso 1 1 calc R . .
C35 C 0.8023(4) 0.6169(3) 0.4387(3) 0.0210(10) Uani 1 1 d . . .
H35 H 0.8509 0.6124 0.4077 0.025 Uiso 1 1 calc R . .
C36 C 0.8373(4) 0.6184(3) 0.5203(3) 0.0185(10) Uani 1 1 d . . .
H36 H 0.9086 0.6157 0.5445 0.022 Uiso 1 1 calc R . .
C37 C 0.5733(4) 0.6835(3) 0.1267(3) 0.0223(10) Uani 1 1 d . . .
H37 H 0.5510 0.7220 0.1679 0.027 Uiso 1 1 calc R . .
C38 C 0.5423(4) 0.6837(3) 0.0460(3) 0.0196(10) Uani 1 1 d . . .
H38 H 0.4987 0.7206 0.0318 0.024 Uiso 1 1 calc R . .
C39 C 0.5757(3) 0.6290(3) -0.0151(3) 0.0178(10) Uani 1 1 d . . .
C40 C 0.6417(4) 0.5787(3) 0.0113(3) 0.0196(10) Uani 1 1 d . . .
H40 H 0.6685 0.5423 -0.0275 0.024 Uiso 1 1 calc R . .
C41 C 0.6681(4) 0.5820(3) 0.0936(3) 0.0216(10) Uani 1 1 d . . .
H41 H 0.7128 0.5469 0.1100 0.026 Uiso 1 1 calc R . .
C42 C 0.4651(4) 0.6446(3) -0.1439(3) 0.0177(10) Uani 1 1 d . . .
C43 C 0.3832(4) 0.6351(3) -0.2924(3) 0.0186(10) Uani 1 1 d . . .
C44 C 0.2860(4) 0.6508(4) -0.2882(3) 0.0253(11) Uani 1 1 d . . .
H44 H 0.2694 0.6570 -0.2377 0.030 Uiso 1 1 calc R . .
C45 C 0.2139(4) 0.6574(4) -0.3564(3) 0.0259(11) Uani 1 1 d . . .
H45 H 0.1482 0.6687 -0.3526 0.031 Uiso 1 1 calc R . .
C46 C 0.2363(4) 0.6478(3) -0.4304(3) 0.0221(10) Uani 1 1 d . . .
C47 C 0.3334(3) 0.6325(3) -0.4362(3) 0.0195(10) Uani 1 1 d . . .
H47 H 0.3494 0.6264 -0.4868 0.023 Uiso 1 1 calc R . .
C48 C 0.4058(4) 0.6264(3) -0.3672(3) 0.0197(10) Uani 1 1 d . . .
H48 H 0.4720 0.6162 -0.3707 0.024 Uiso 1 1 calc R . .
C49 C -0.0202(4) 0.6423(4) 0.2585(3) 0.0292(12) Uani 1 1 d . . .
C50 C 0.0742(4) 0.6373(4) 0.2326(3) 0.0325(12) Uani 1 1 d . . .
H50A H 0.1081 0.6983 0.2233 0.049 Uiso 1 1 calc R . .
H50B H 0.0462 0.5764 0.1787 0.049 Uiso 1 1 calc R . .
H50C H 0.1319 0.6339 0.2783 0.049 Uiso 1 1 calc R . .
C51 C 0.9881(4) 0.8503(4) 0.2010(3) 0.0313(12) Uani 1 1 d . . .
C52 C 0.8916(4) 0.8542(4) 0.2237(3) 0.0334(12) Uani 1 1 d . . .
H52A H 0.8576 0.7938 0.2336 0.050 Uiso 1 1 calc R . .
H52B H 0.8346 0.8559 0.1763 0.050 Uiso 1 1 calc R . .
H52C H 0.9172 0.9158 0.2766 0.050 Uiso 1 1 calc R . .
H1 H 1.479(4) 0.896(4) 1.705(3) 0.027 Uiso 1 1 d . . .
H2 H 1.404(4) 0.918(4) 1.600(3) 0.027 Uiso 1 1 d . . .
H5 H 1.237(4) 0.899(4) 0.803(3) 0.027 Uiso 1 1 d . . .
H6 H 1.159(4) 0.899(4) 0.694(3) 0.027 Uiso 1 1 d . . .
H7 H 0.830(4) 0.618(4) 0.783(3) 0.027 Uiso 1 1 d . . .
H8 H 0.743(4) 0.610(4) 0.669(3) 0.027 Uiso 1 1 d . . .
H11 H 0.569(4) 0.580(4) -0.136(3) 0.027 Uiso 1 1 d . . .
H12 H 0.502(4) 0.600(4) -0.244(3) 0.027 Uiso 1 1 d . . .
I1 I 1.85370(3) 0.84221(3) 1.99700(2) 0.02834(9) Uani 1 1 d . . .
I2 I 0.72394(2) 0.87059(2) 0.375568(18) 0.02165(8) Uani 1 1 d . . .
I3 I 1.25254(2) 0.62626(2) 1.089495(19) 0.02067(8) Uani 1 1 d . . .
I4 I 0.12261(3) 0.65168(3) -0.53565(2) 0.03019(9) Uani 1 1 d . . .
N1 N 1.5196(3) 0.8804(3) 1.6948(3) 0.0200(9) Uani 1 1 d . . .
N2 N 1.4307(3) 0.8887(3) 1.5690(2) 0.0221(9) Uani 1 1 d . . .
N3 N 1.3331(3) 0.8645(3) 1.3138(2) 0.0211(8) Uani 1 1 d . . .
N4 N 1.2695(3) 0.8791(3) 1.0671(2) 0.0194(8) Uani 1 1 d . . .
N5 N 1.1873(3) 0.8844(3) 0.8220(3) 0.0230(9) Uani 1 1 d . . .
N6 N 1.0943(3) 0.8872(3) 0.6938(2) 0.0217(9) Uani 1 1 d . . .
N7 N 0.8905(3) 0.6280(3) 0.7780(2) 0.0196(9) Uani 1 1 d . . .
N8 N 0.7934(3) 0.6243(3) 0.6491(2) 0.0217(9) Uani 1 1 d . . .
N9 N 0.7030(3) 0.6215(3) 0.4004(2) 0.0207(8) Uani 1 1 d . . .
N10 N 0.6337(3) 0.6320(3) 0.1512(2) 0.0194(8) Uani 1 1 d . . .
N11 N 0.5486(3) 0.6207(3) -0.0990(2) 0.0203(9) Uani 1 1 d . . .
N12 N 0.4591(3) 0.6227(3) -0.2274(2) 0.0190(9) Uani 1 1 d . . .
N13 N 0.6058(3) 0.9683(3) 0.2268(3) 0.0235(9) Uani 1 1 d . . .
N14 N 0.3749(3) 0.5232(3) 0.2635(2) 0.0212(9) Uani 1 1 d . . .
N15 N -0.0935(4) 0.6475(4) 0.2793(3) 0.0419(12) Uani 1 1 d . . .
N16 N 1.0641(4) 0.8471(4) 0.1840(3) 0.0456(13) Uani 1 1 d . . .
O1 O 1.5728(3) 0.8299(2) 1.5805(2) 0.0254(7) Uani 1 1 d . . .
O2 O 1.0015(3) 0.8703(3) 0.7845(2) 0.0269(8) Uani 1 1 d . . .
O3 O 0.9801(3) 0.6448(3) 0.6846(2) 0.0257(8) Uani 1 1 d . . .
O4 O 0.4074(3) 0.6809(2) -0.11237(19) 0.0247(7) Uani 1 1 d . . .
O5 O 0.6603(3) 1.0628(3) 0.2731(2) 0.0366(9) Uani 1 1 d . . .
O6 O 0.6131(3) 0.9323(3) 0.1566(3) 0.0576(12) Uani 1 1 d . . .
O7 O 0.5456(3) 0.9140(3) 0.2520(3) 0.0440(10) Uani 1 1 d . . .
O8 O 0.4173(3) 0.5548(3) 0.2156(2) 0.0326(8) Uani 1 1 d . . .
O9 O 0.3522(3) 0.5773(3) 0.3179(2) 0.0415(10) Uani 1 1 d . . .
O10 O 0.3547(3) 0.4315(2) 0.2535(2) 0.0289(8) 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
Ag1 N4 2.133(4) . ?
Ag1 N3 2.143(4) . ?
Ag2 N9 2.139(4) . ?
Ag2 N10 2.151(4) . ?
Ag2 I2 3.2567(5) . ?
C1 C2 1.381(6) . ?
C1 C6 1.390(6) . ?
C1 I1 2.105(4) . ?
C2 C3 1.394(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.384(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(6) . ?
C4 N1 1.404(6) . ?
C5 C6 1.388(6) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 O1 1.219(5) . ?
C7 N1 1.359(6) . ?
C7 N2 1.387(6) . ?
C8 N2 1.388(5) . ?
C8 C12 1.392(6) . ?
C8 C9 1.406(6) . ?
C9 C10 1.363(6) . ?
C9 H9 0.9500 . ?
C10 N3 1.347(5) . ?
C10 H10 0.9500 . ?
C11 N3 1.339(6) . ?
C11 C12 1.377(6) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 N4 1.341(6) . ?
C13 C14 1.380(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(6) . ?
C14 H14 0.9500 . ?
C15 N5 1.378(6) . ?
C15 C16 1.395(6) . ?
C16 C17 1.379(6) . ?
C16 H16 0.9500 . ?
C17 N4 1.342(5) . ?
C17 H17 0.9500 . ?
C18 O2 1.215(5) . ?
C18 N6 1.375(6) . ?
C18 N5 1.386(6) . ?
C19 C20 1.392(6) . ?
C19 C24 1.401(6) . ?
C19 N6 1.402(5) . ?
C20 C21 1.383(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(6) . ?
C22 I2 2.100(4) . ?
C23 C24 1.386(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.383(6) . ?
C25 C26 1.388(6) . ?
C25 I3 2.119(4) . ?
C26 C27 1.380(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(6) . ?
C28 N7 1.406(5) . ?
C29 C30 1.381(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O3 1.212(5) . ?
C31 N7 1.370(6) . ?
C31 N8 1.383(5) . ?
C32 C36 1.387(6) . ?
C32 N8 1.389(5) . ?
C32 C33 1.408(6) . ?
C33 C34 1.369(6) . ?
C33 H33 0.9500 . ?
C34 N9 1.340(5) . ?
C34 H34 0.9500 . ?
C35 N9 1.348(5) . ?
C35 C36 1.375(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 N10 1.348(6) . ?
C37 C38 1.369(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(6) . ?
C38 H38 0.9500 . ?
C39 N11 1.378(5) . ?
C39 C40 1.395(6) . ?
C40 C41 1.374(6) . ?
C40 H40 0.9500 . ?
C41 N10 1.332(5) . ?
C41 H41 0.9500 . ?
C42 O4 1.214(5) . ?
C42 N12 1.374(5) . ?
C42 N11 1.389(5) . ?
C43 C44 1.394(6) . ?
C43 C48 1.398(6) . ?
C43 N12 1.410(5) . ?
C44 C45 1.376(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.397(6) . ?
C46 I4 2.088(4) . ?
C47 C48 1.382(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 N15 1.140(6) . ?
C49 C50 1.453(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N16 1.133(6) . ?
C51 C52 1.450(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N1 H1 0.69(5) . ?
N2 H2 0.82(5) . ?
N5 H5 0.82(5) . ?
N6 H6 0.82(5) . ?
N7 H7 0.81(5) . ?
N8 H8 0.84(5) . ?
N11 H11 0.91(5) . ?
N12 H12 0.81(5) . ?
N13 O6 1.226(5) . ?
N13 O7 1.235(5) . ?
N13 O5 1.262(5) . ?
N14 O9 1.219(4) . ?
N14 O8 1.258(5) . ?
N14 O10 1.272(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
N4 Ag1 N3 176.63(14) . . ?
N9 Ag2 N10 177.46(14) . . ?
N9 Ag2 I2 88.36(10) . . ?
N10 Ag2 I2 94.00(10) . . ?
C2 C1 C6 121.6(4) . . ?
C2 C1 I1 119.4(3) . . ?
C6 C1 I1 119.0(3) . . ?
C1 C2 C3 118.7(4) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 N1 116.6(4) . . ?
C5 C4 N1 123.0(4) . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 H6A 120.4 . . ?
C1 C6 H6A 120.4 . . ?
O1 C7 N1 124.7(4) . . ?
O1 C7 N2 123.4(4) . . ?
N1 C7 N2 111.9(4) . . ?
N2 C8 C12 124.9(4) . . ?
N2 C8 C9 118.3(4) . . ?
C12 C8 C9 116.8(4) . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
N3 C10 C9 123.3(4) . . ?
N3 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N3 C11 C12 124.1(4) . . ?
N3 C11 H11A 118.0 . . ?
C12 C11 H11A 118.0 . . ?
C11 C12 C8 119.1(4) . . ?
C11 C12 H12A 120.4 . . ?
C8 C12 H12A 120.4 . . ?
N4 C13 C14 124.8(4) . . ?
N4 C13 H13 117.6 . . ?
C14 C13 H13 117.6 . . ?
C13 C14 C15 118.2(4) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
N5 C15 C16 118.1(4) . . ?
N5 C15 C14 124.4(4) . . ?
C16 C15 C14 117.6(4) . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
N4 C17 C16 123.0(4) . . ?
N4 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
O2 C18 N6 123.3(4) . . ?
O2 C18 N5 124.9(4) . . ?
N6 C18 N5 111.7(4) . . ?
C20 C19 C24 118.7(4) . . ?
C20 C19 N6 123.8(4) . . ?
C24 C19 N6 117.5(4) . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 I2 120.4(3) . . ?
C21 C22 I2 119.2(3) . . ?
C24 C23 C22 119.2(4) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C19 121.1(4) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C30 C25 C26 121.8(4) . . ?
C30 C25 I3 119.0(3) . . ?
C26 C25 I3 119.2(3) . . ?
C27 C26 C25 118.9(4) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C26 C27 C28 120.3(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 119.3(4) . . ?
C29 C28 N7 124.3(4) . . ?
C27 C28 N7 116.3(4) . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C25 118.8(4) . . ?
C29 C30 H30 120.6 . . ?
C25 C30 H30 120.6 . . ?
O3 C31 N7 125.1(4) . . ?
O3 C31 N8 124.1(4) . . ?
N7 C31 N8 110.9(4) . . ?
C36 C32 N8 124.7(4) . . ?
C36 C32 C33 116.9(4) . . ?
N8 C32 C33 118.4(4) . . ?
C34 C33 C32 119.5(4) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
N9 C34 C33 123.7(4) . . ?
N9 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
N9 C35 C36 123.7(4) . . ?
N9 C35 H35 118.2 . . ?
C36 C35 H35 118.2 . . ?
C35 C36 C32 119.6(4) . . ?
C35 C36 H36 120.2 . . ?
C32 C36 H36 120.2 . . ?
N10 C37 C38 123.9(4) . . ?
N10 C37 H37 118.0 . . ?
C38 C37 H37 118.0 . . ?
C37 C38 C39 119.0(4) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
N11 C39 C38 125.1(4) . . ?
N11 C39 C40 117.8(4) . . ?
C38 C39 C40 117.1(4) . . ?
C41 C40 C39 120.0(4) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
N10 C41 C40 123.0(4) . . ?
N10 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
O4 C42 N12 125.6(4) . . ?
O4 C42 N11 123.9(4) . . ?
N12 C42 N11 110.5(4) . . ?
C44 C43 C48 118.6(4) . . ?
C44 C43 N12 124.6(4) . . ?
C48 C43 N12 116.8(4) . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 120.4(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C47 120.3(4) . . ?
C45 C46 I4 120.1(3) . . ?
C47 C46 I4 119.7(3) . . ?
C48 C47 C46 119.1(4) . . ?
C48 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
C47 C48 C43 121.1(4) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
N15 C49 C50 179.1(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N16 C51 C52 179.3(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C22 I2 Ag2 87.88(12) . . ?
C7 N1 C4 128.3(4) . . ?
C7 N1 H1 114(4) . . ?
C4 N1 H1 117(4) . . ?
C7 N2 C8 126.6(4) . . ?
C7 N2 H2 114(3) . . ?
C8 N2 H2 120(3) . . ?
C11 N3 C10 116.7(4) . . ?
C11 N3 Ag1 120.2(3) . . ?
C10 N3 Ag1 122.9(3) . . ?
C13 N4 C17 116.5(4) . . ?
C13 N4 Ag1 118.9(3) . . ?
C17 N4 Ag1 124.5(3) . . ?
C15 N5 C18 126.9(4) . . ?
C15 N5 H5 122(3) . . ?
C18 N5 H5 110(3) . . ?
C18 N6 C19 127.4(4) . . ?
C18 N6 H6 113(3) . . ?
C19 N6 H6 120(3) . . ?
C31 N7 C28 127.3(4) . . ?
C31 N7 H7 118(3) . . ?
C28 N7 H7 115(3) . . ?
C31 N8 C32 126.5(4) . . ?
C31 N8 H8 112(3) . . ?
C32 N8 H8 121(3) . . ?
C34 N9 C35 116.5(4) . . ?
C34 N9 Ag2 124.6(3) . . ?
C35 N9 Ag2 118.7(3) . . ?
C41 N10 C37 117.0(4) . . ?
C41 N10 Ag2 122.6(3) . . ?
C37 N10 Ag2 120.4(3) . . ?
C39 N11 C42 126.8(4) . . ?
C39 N11 H11 120(3) . . ?
C42 N11 H11 111(3) . . ?
C42 N12 C43 126.6(4) . . ?
C42 N12 H12 120(3) . . ?
C43 N12 H12 113(3) . . ?
O6 N13 O7 121.2(4) . . ?
O6 N13 O5 118.7(4) . . ?
O7 N13 O5 120.0(4) . . ?
O9 N14 O8 121.9(4) . . ?
O9 N14 O10 119.8(4) . . ?
O8 N14 O10 118.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.04
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.126

# Attachment '4 fluoro.cif'

data_4-fluoro
_database_code_depnum_ccdc_archive 'CCDC 692466'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C24 H20 Ag F2 N6 O2), (C2 H3 N), (N O3)'
_chemical_formula_sum            'C26 H23 Ag F2 N8 O5'
_chemical_formula_weight         673.39

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
H H 0.0000 0.0000 '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                   10.3793(9)
_cell_length_b                   11.5395(10)
_cell_length_c                   12.4980(11)
_cell_angle_alpha                95.3540(10)
_cell_angle_beta                 101.5830(10)
_cell_angle_gamma                112.4090(10)
_cell_volume                     1331.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.94

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7231
_exptl_absorpt_correction_T_max  0.9369
_exptl_absorpt_process_details   'Bruker AXS SADABS program'

_exptl_special_details           
;
Sheldrick,G.M.,(2003),University of gottingen,Germany
;

_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            13824
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.94
_reflns_number_total             5172
_reflns_number_gt                4760
_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 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)+(0.0324P)²+0.5873P] 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         5172
_refine_ls_number_parameters     396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
Ag1 Ag 0.521395(18) 0.183807(15) 0.157585(13) 0.02126(7) Uani 1 1 d . . .
C1 C -0.0206(2) -0.5092(2) 0.77194(19) 0.0234(5) Uani 1 1 d . . .
C2 C 0.0043(2) -0.5919(2) 0.70119(19) 0.0217(5) Uani 1 1 d . . .
H2A H -0.0358 -0.6792 0.7002 0.026 Uiso 1 1 calc R . .
C3 C 0.0912(2) -0.5416(2) 0.63117(18) 0.0192(4) Uani 1 1 d . . .
H3 H 0.1089 -0.5957 0.5819 0.023 Uiso 1 1 calc R . .
C4 C 0.1521(2) -0.4100(2) 0.63445(17) 0.0162(4) Uani 1 1 d . . .
C5 C 0.1254(2) -0.3293(2) 0.70810(17) 0.0182(4) Uani 1 1 d . . .
H5A H 0.1664 -0.2416 0.7109 0.022 Uiso 1 1 calc R . .
C6 C 0.0379(2) -0.3794(2) 0.77735(18) 0.0217(5) Uani 1 1 d . . .
H6A H 0.0190 -0.3262 0.8266 0.026 Uiso 1 1 calc R . .
C7 C 0.2558(2) -0.25934(19) 0.51725(17) 0.0160(4) Uani 1 1 d . . .
C8 C 0.3912(2) -0.1375(2) 0.39329(17) 0.0160(4) Uani 1 1 d . . .
C9 C 0.4989(2) -0.1255(2) 0.33773(17) 0.0190(4) Uani 1 1 d . . .
H9 H 0.5433 -0.1819 0.3420 0.023 Uiso 1 1 calc R . .
C10 C 0.5389(2) -0.0309(2) 0.27729(18) 0.0199(5) Uani 1 1 d . . .
H10 H 0.6095 -0.0260 0.2402 0.024 Uiso 1 1 calc R . .
C11 C 0.3804(2) 0.0458(2) 0.32476(18) 0.0191(4) Uani 1 1 d . . .
H11 H 0.3416 0.1064 0.3222 0.023 Uiso 1 1 calc R . .
C12 C 0.3315(2) -0.0477(2) 0.38549(18) 0.0183(4) Uani 1 1 d . . .
H12 H 0.2597 -0.0512 0.4208 0.022 Uiso 1 1 calc R . .
C13 C 0.4801(2) 0.2891(2) -0.05661(18) 0.0206(5) Uani 1 1 d . . .
H13 H 0.4020 0.2104 -0.0823 0.025 Uiso 1 1 calc R . .
C14 C 0.5123(2) 0.3711(2) -0.12959(18) 0.0189(4) Uani 1 1 d . . .
H14 H 0.4557 0.3478 -0.2024 0.023 Uiso 1 1 calc R . .
C15 C 0.6297(2) 0.4892(2) -0.09464(17) 0.0151(4) Uani 1 1 d . . .
C16 C 0.7078(2) 0.5193(2) 0.01648(18) 0.0195(5) Uani 1 1 d . . .
H16 H 0.7866 0.5973 0.0442 0.023 Uiso 1 1 calc R . .
C17 C 0.6668(2) 0.4321(2) 0.08441(18) 0.0198(5) Uani 1 1 d . . .
H17 H 0.7191 0.4545 0.1585 0.024 Uiso 1 1 calc R . .
C18 C 0.7710(2) 0.68735(19) -0.15345(17) 0.0157(4) Uani 1 1 d . . .
C19 C 0.8918(2) 0.85402(19) -0.25231(17) 0.0155(4) Uani 1 1 d . . .
C20 C 0.9455(2) 0.8612(2) -0.34603(18) 0.0184(4) Uani 1 1 d . . .
H20 H 0.9111 0.7894 -0.4017 0.022 Uiso 1 1 calc R . .
C21 C 1.0497(2) 0.9745(2) -0.35696(18) 0.0203(5) Uani 1 1 d . . .
H21 H 1.0863 0.9799 -0.4193 0.024 Uiso 1 1 calc R . .
C22 C 1.0979(2) 1.0788(2) -0.27354(19) 0.0221(5) Uani 1 1 d . . .
C23 C 1.0481(2) 1.0747(2) -0.17960(19) 0.0221(5) Uani 1 1 d . . .
H23 H 1.0840 1.1468 -0.1241 0.027 Uiso 1 1 calc R . .
C24 C 0.9432(2) 0.9611(2) -0.16893(18) 0.0192(4) Uani 1 1 d . . .
H24 H 0.9075 0.9566 -0.1062 0.023 Uiso 1 1 calc R . .
C25 C 0.2640(3) 0.8907(2) -0.00234(19) 0.0246(5) Uani 1 1 d . . .
C26 C 0.1980(3) 0.7958(2) 0.0618(2) 0.0260(5) Uani 1 1 d . . .
H26A H 0.2217 0.7240 0.0479 0.039 Uiso 1 1 calc R . .
H26B H 0.0952 0.7681 0.0403 0.039 Uiso 1 1 calc R . .
H26C H 0.2338 0.8327 0.1396 0.039 Uiso 1 1 calc R . .
F1 F -0.10663(16) -0.55754(14) 0.84101(12) 0.0355(4) Uani 1 1 d . . .
F2 F 1.20077(15) 1.19094(13) -0.28361(12) 0.0326(3) Uani 1 1 d . . .
H1 H 0.275(3) -0.408(2) 0.5416(19) 0.012(6) Uiso 1 1 d . . .
H2 H 0.401(3) -0.274(2) 0.456(2) 0.016(6) Uiso 1 1 d . . .
H5 H 0.607(3) 0.543(2) -0.231(2) 0.016(6) Uiso 1 1 d . . .
H6 H 0.742(3) 0.691(2) -0.303(2) 0.015(6) Uiso 1 1 d . . .
N1 N 0.2442(2) -0.36334(18) 0.56482(15) 0.0176(4) Uani 1 1 d . . .
N2 N 0.3529(2) -0.23598(17) 0.45184(15) 0.0167(4) Uani 1 1 d . . .
N3 N 0.48128(19) 0.05535(17) 0.26860(14) 0.0181(4) Uani 1 1 d . . .
N4 N 0.55596(19) 0.31668(17) 0.05046(15) 0.0174(4) Uani 1 1 d . . .
N5 N 0.6597(2) 0.56776(17) -0.17160(15) 0.0168(4) Uani 1 1 d . . .
N6 N 0.7799(2) 0.73716(17) -0.24800(15) 0.0165(4) Uani 1 1 d . . .
N7 N 0.37985(19) 0.40115(17) 0.53505(15) 0.0190(4) Uani 1 1 d . . .
N8 N 0.3163(3) 0.9647(2) -0.0524(2) 0.0386(5) Uani 1 1 d . . .
O1 O 0.19020(16) -0.19364(14) 0.53008(12) 0.0198(3) Uani 1 1 d . . .
O2 O 0.85238(16) 0.74216(14) -0.06214(12) 0.0209(3) Uani 1 1 d . . .
O3 O 0.40482(18) 0.30654(15) 0.50754(15) 0.0313(4) Uani 1 1 d . . .
O4 O 0.31472(16) 0.44055(14) 0.46074(12) 0.0201(3) Uani 1 1 d . . .
O5 O 0.41427(17) 0.45523(17) 0.63352(13) 0.0298(4) 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
Ag1 N4 2.1045(17) . ?
Ag1 N3 2.1073(18) . ?
C1 F1 1.368(2) . ?
C1 C2 1.372(3) . ?
C1 C6 1.374(3) . ?
C2 C3 1.388(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.397(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(3) . ?
C4 N1 1.411(3) . ?
C5 C6 1.385(3) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 O1 1.216(2) . ?
C7 N1 1.364(3) . ?
C7 N2 1.387(3) . ?
C8 N2 1.383(3) . ?
C8 C12 1.397(3) . ?
C8 C9 1.401(3) . ?
C9 C10 1.366(3) . ?
C9 H9 0.9300 . ?
C10 N3 1.345(3) . ?
C10 H10 0.9300 . ?
C11 N3 1.350(3) . ?
C11 C12 1.374(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 N4 1.348(3) . ?
C13 C14 1.371(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(3) . ?
C14 H14 0.9300 . ?
C15 N5 1.382(3) . ?
C15 C16 1.396(3) . ?
C16 C17 1.375(3) . ?
C16 H16 0.9300 . ?
C17 N4 1.345(3) . ?
C17 H17 0.9300 . ?
C18 O2 1.219(2) . ?
C18 N6 1.366(3) . ?
C18 N5 1.382(3) . ?
C19 C24 1.390(3) . ?
C19 C20 1.391(3) . ?
C19 N6 1.419(3) . ?
C20 C21 1.383(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(3) . ?
C21 H21 0.9300 . ?
C22 F2 1.364(2) . ?
C22 C23 1.372(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N8 1.139(3) . ?
C25 C26 1.458(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
N1 H1 0.76(2) . ?
N2 H2 0.77(2) . ?
N5 H5 0.78(2) . ?
N6 H6 0.76(2) . ?
N7 O5 1.242(2) . ?
N7 O3 1.248(2) . ?
N7 O4 1.260(2) . ?

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
N4 Ag1 N3 177.12(7) . . ?
F1 C1 C2 118.8(2) . . ?
F1 C1 C6 118.3(2) . . ?
C2 C1 C6 122.9(2) . . ?
C1 C2 C3 118.2(2) . . ?
C1 C2 H2A 120.9 . . ?
C3 C2 H2A 120.9 . . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 N1 122.11(19) . . ?
C3 C4 N1 118.06(19) . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C1 C6 C5 118.8(2) . . ?
C1 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
O1 C7 N1 124.9(2) . . ?
O1 C7 N2 123.26(19) . . ?
N1 C7 N2 111.84(18) . . ?
N2 C8 C12 125.11(19) . . ?
N2 C8 C9 117.96(19) . . ?
C12 C8 C9 116.93(19) . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N3 C10 C9 123.4(2) . . ?
N3 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N3 C11 C12 124.1(2) . . ?
N3 C11 H11 117.9 . . ?
C12 C11 H11 117.9 . . ?
C11 C12 C8 119.0(2) . . ?
C11 C12 H12 120.5 . . ?
C8 C12 H12 120.5 . . ?
N4 C13 C14 123.4(2) . . ?
N4 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N5 C15 C14 118.03(19) . . ?
N5 C15 C16 124.98(19) . . ?
C14 C15 C16 116.98(19) . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
N4 C17 C16 124.1(2) . . ?
N4 C17 H17 117.9 . . ?
C16 C17 H17 117.9 . . ?
O2 C18 N6 123.79(19) . . ?
O2 C18 N5 123.12(19) . . ?
N6 C18 N5 113.09(18) . . ?
C24 C19 C20 119.91(19) . . ?
C24 C19 N6 122.06(19) . . ?
C20 C19 N6 117.97(18) . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 118.4(2) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
F2 C22 C21 118.8(2) . . ?
F2 C22 C23 118.5(2) . . ?
C21 C22 C23 122.7(2) . . ?
C22 C23 C24 118.8(2) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C23 C24 C19 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
N8 C25 C26 179.5(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 N1 C4 124.11(19) . . ?
C7 N1 H1 117.5(18) . . ?
C4 N1 H1 116.7(18) . . ?
C8 N2 C7 126.72(19) . . ?
C8 N2 H2 114.7(18) . . ?
C7 N2 H2 117.7(18) . . ?
C10 N3 C11 116.41(18) . . ?
C10 N3 Ag1 123.01(14) . . ?
C11 N3 Ag1 120.07(14) . . ?
C17 N4 C13 116.29(18) . . ?
C17 N4 Ag1 120.05(14) . . ?
C13 N4 Ag1 123.37(14) . . ?
C18 N5 C15 126.73(18) . . ?
C18 N5 H5 116.7(18) . . ?
C15 N5 H5 116.6(18) . . ?
C18 N6 C19 123.60(18) . . ?
C18 N6 H6 117.2(18) . . ?
C19 N6 H6 115.1(18) . . ?
O5 N7 O3 121.88(19) . . ?
O5 N7 O4 119.33(18) . . ?
O3 N7 O4 118.76(18) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.94
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.071

# Attachment '5 fluoro.cif'

data_an928_m_fluoro
_database_code_depnum_ccdc_archive 'CCDC 692467'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C26 H23 Ag1 F2 N7 O2), (C2 H3 N), 2(N O3)'
_chemical_formula_sum            'C54 H49 Ag2 F4 N17 O10'
_chemical_formula_weight         1387.84

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'
F F 0.0171 0.0103 '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   'P2(1)/c '
_symmetry_space_group_name_Hall  '-P 2ybc '

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                   16.6486(16)
_cell_length_b                   10.3266(10)
_cell_length_c                   32.967(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.225(2)
_cell_angle_gamma                90.00
_cell_volume                     5667.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5548
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      21.57

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale brown'
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2808
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6785
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_process_details   'Bruker AXS SADABS program'

_exptl_special_details           
;
Sheldrick,G.M.,(2003),University of gottingen,Germany
;

_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            57318
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         26.02
_reflns_number_total             11142
_reflns_number_gt                8707
_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 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)+(0.0403P)²+12.6960P] 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         11142
_refine_ls_number_parameters     811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1336
_refine_ls_wR_factor_gt          0.1253
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.175
_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
Ag1 Ag 1.00983(2) 0.20615(4) 0.182185(12) 0.02337(12) Uani 1 1 d . . .
Ag2 Ag 0.50831(3) 0.49218(4) 0.354159(15) 0.03470(14) Uani 1 1 d . . .
C1 C 1.5512(4) 0.1310(6) 0.44374(16) 0.0307(14) Uani 1 1 d . . .
C2 C 1.4706(4) 0.1050(5) 0.44356(16) 0.0302(13) Uani 1 1 d . . .
H2A H 1.4446 0.0785 0.4678 0.036 Uiso 1 1 calc R . .
C3 C 1.4276(3) 0.1175(5) 0.40792(15) 0.0252(12) Uani 1 1 d . . .
H3 H 1.3715 0.1008 0.4075 0.030 Uiso 1 1 calc R . .
C4 C 1.4668(3) 0.1548(5) 0.37266(15) 0.0202(11) Uani 1 1 d . . .
C5 C 1.5488(3) 0.1780(5) 0.37371(16) 0.0233(12) Uani 1 1 d . . .
H5A H 1.5758 0.2020 0.3495 0.028 Uiso 1 1 calc R . .
C6 C 1.5920(3) 0.1668(5) 0.40968(17) 0.0286(13) Uani 1 1 d . . .
H6A H 1.6481 0.1834 0.4105 0.034 Uiso 1 1 calc R . .
C7 C 1.3491(3) 0.1573(5) 0.32522(15) 0.0178(11) Uani 1 1 d . . .
C8 C 1.2631(3) 0.1755(4) 0.26339(15) 0.0175(11) Uani 1 1 d . . .
C9 C 1.1881(3) 0.1576(5) 0.28137(15) 0.0201(11) Uani 1 1 d . . .
H9 H 1.1838 0.1426 0.3097 0.024 Uiso 1 1 calc R . .
C10 C 1.1210(3) 0.1619(5) 0.25731(16) 0.0220(12) Uani 1 1 d . . .
H10 H 1.0705 0.1497 0.2701 0.026 Uiso 1 1 calc R . .
C11 C 1.1935(3) 0.1995(5) 0.20012(15) 0.0219(11) Uani 1 1 d . . .
H11A H 1.1961 0.2137 0.1717 0.026 Uiso 1 1 calc R . .
C12 C 1.2639(3) 0.1980(5) 0.22160(15) 0.0224(11) Uani 1 1 d . . .
H12A H 1.3134 0.2123 0.2081 0.027 Uiso 1 1 calc R . .
C13 C 0.8374(3) 0.2935(5) 0.19982(15) 0.0206(11) Uani 1 1 d . . .
H13 H 0.8615 0.3079 0.2256 0.025 Uiso 1 1 calc R . .
C14 C 0.7581(3) 0.3235(5) 0.19493(15) 0.0200(11) Uani 1 1 d . . .
H14 H 0.7288 0.3597 0.2169 0.024 Uiso 1 1 calc R . .
C15 C 0.7201(3) 0.3014(5) 0.15795(15) 0.0186(11) Uani 1 1 d . . .
C16 C 0.7671(3) 0.2523(5) 0.12611(15) 0.0195(11) Uani 1 1 d . . .
H16 H 0.7447 0.2378 0.1000 0.023 Uiso 1 1 calc R . .
C17 C 0.8468(3) 0.2261(5) 0.13408(15) 0.0205(11) Uani 1 1 d . . .
H17 H 0.8783 0.1924 0.1125 0.025 Uiso 1 1 calc R . .
C18 C 0.5871(3) 0.3108(5) 0.12236(16) 0.0197(11) Uani 1 1 d . . .
C19 C 0.4399(3) 0.3259(5) 0.10954(15) 0.0202(11) Uani 1 1 d . . .
C20 C 0.3687(3) 0.3593(5) 0.12877(16) 0.0225(12) Uani 1 1 d . . .
H20 H 0.3689 0.3765 0.1571 0.027 Uiso 1 1 calc R . .
C21 C 0.2971(3) 0.3679(5) 0.10703(17) 0.0274(13) Uani 1 1 d . . .
H21 H 0.2482 0.3898 0.1201 0.033 Uiso 1 1 calc R . .
C22 C 0.2994(3) 0.3438(6) 0.06606(17) 0.0289(13) Uani 1 1 d . . .
C23 C 0.3695(3) 0.3123(5) 0.04602(16) 0.0263(12) Uani 1 1 d . . .
H23 H 0.3691 0.2968 0.0176 0.032 Uiso 1 1 calc R . .
C24 C 0.4405(3) 0.3038(5) 0.06818(15) 0.0233(12) Uani 1 1 d . . .
H24 H 0.4893 0.2828 0.0549 0.028 Uiso 1 1 calc R . .
C25 C 1.2211(3) 0.3869(6) 0.45970(17) 0.0346(15) Uani 1 1 d . . .
C26 C 1.1589(3) 0.4576(6) 0.47578(16) 0.0307(14) Uani 1 1 d . . .
H26 H 1.1633 0.4947 0.5021 0.037 Uiso 1 1 calc R . .
C27 C 1.0898(3) 0.4738(5) 0.45294(15) 0.0244(12) Uani 1 1 d . . .
H27 H 1.0464 0.5235 0.4632 0.029 Uiso 1 1 calc R . .
C28 C 1.0845(3) 0.4163(5) 0.41465(15) 0.0197(11) Uani 1 1 d . . .
C29 C 1.1489(3) 0.3482(5) 0.39930(16) 0.0225(12) Uani 1 1 d . . .
H29 H 1.1454 0.3117 0.3729 0.027 Uiso 1 1 calc R . .
C30 C 1.2186(3) 0.3324(5) 0.42187(17) 0.0270(13) Uani 1 1 d . . .
H30 H 1.2631 0.2855 0.4115 0.032 Uiso 1 1 calc R . .
C31 C 0.9385(3) 0.4453(5) 0.40178(16) 0.0207(11) Uani 1 1 d . . .
C32 C 0.8029(3) 0.4446(5) 0.36952(16) 0.0226(12) Uani 1 1 d . . .
C33 C 0.7593(3) 0.5068(5) 0.39968(16) 0.0228(12) Uani 1 1 d . . .
H33 H 0.7848 0.5383 0.4235 0.027 Uiso 1 1 calc R . .
C34 C 0.6780(3) 0.5213(5) 0.39385(17) 0.0264(12) Uani 1 1 d . . .
H34 H 0.6486 0.5642 0.4145 0.032 Uiso 1 1 calc R . .
C35 C 0.6802(3) 0.4203(5) 0.33233(16) 0.0263(13) Uani 1 1 d . . .
H35 H 0.6529 0.3905 0.3087 0.032 Uiso 1 1 calc R . .
C36 C 0.7615(3) 0.4004(5) 0.33492(15) 0.0213(11) Uani 1 1 d . . .
H36 H 0.7894 0.3575 0.3137 0.026 Uiso 1 1 calc R . .
C37 C 0.3258(3) 0.4792(5) 0.33199(16) 0.0217(11) Uani 1 1 d . . .
H37 H 0.3201 0.4572 0.3598 0.026 Uiso 1 1 calc R . .
C38 C 0.2581(3) 0.4812(5) 0.30839(16) 0.0213(11) Uani 1 1 d . . .
H38 H 0.2075 0.4604 0.3199 0.026 Uiso 1 1 calc R . .
C39 C 0.2633(3) 0.5135(5) 0.26771(15) 0.0186(11) Uani 1 1 d . . .
C40 C 0.3391(3) 0.5427(5) 0.25280(17) 0.0235(12) Uani 1 1 d . . .
H40 H 0.3460 0.5654 0.2251 0.028 Uiso 1 1 calc R . .
C41 C 0.4039(3) 0.5383(5) 0.27873(18) 0.0286(13) Uani 1 1 d . . .
H41 H 0.4553 0.5591 0.2681 0.034 Uiso 1 1 calc R . .
C42 C 0.1854(3) 0.5457(5) 0.20359(16) 0.0228(12) Uani 1 1 d . . .
C43 C 0.0735(3) 0.5556(5) 0.15297(15) 0.0229(12) Uani 1 1 d . . .
C44 C -0.0078(3) 0.5324(5) 0.14880(16) 0.0266(13) Uani 1 1 d . . .
H44 H -0.0370 0.5014 0.1715 0.032 Uiso 1 1 calc R . .
C45 C -0.0478(4) 0.5525(5) 0.11300(16) 0.0303(13) Uani 1 1 d . . .
H45 H -0.1037 0.5354 0.1106 0.036 Uiso 1 1 calc R . .
C46 C -0.0040(4) 0.5987(6) 0.08028(18) 0.0382(16) Uani 1 1 d . . .
C47 C 0.0758(4) 0.6252(6) 0.08351(17) 0.0343(14) Uani 1 1 d . . .
H47 H 0.1041 0.6583 0.0608 0.041 Uiso 1 1 calc R . .
C48 C 0.1162(4) 0.6044(5) 0.11967(16) 0.0298(13) Uani 1 1 d . . .
H48 H 0.1719 0.6229 0.1219 0.036 Uiso 1 1 calc R . .
C49 C 1.0643(3) 0.2656(5) 0.08295(18) 0.0259(12) Uani 1 1 d . . .
C50 C 1.0479(3) 0.2899(6) 0.03998(15) 0.0277(12) Uani 1 1 d . . .
H50A H 1.0732 0.2222 0.0236 0.042 Uiso 1 1 calc R . .
H50B H 1.0699 0.3745 0.0324 0.042 Uiso 1 1 calc R . .
H50C H 0.9898 0.2894 0.0352 0.042 Uiso 1 1 calc R . .
C51 C 0.4264(6) 0.5308(7) 0.4509(2) 0.067(3) Uani 1 1 d . . .
C52 C 0.3954(8) 0.5977(8) 0.4873(2) 0.114(5) Uani 1 1 d . . .
H52A H 0.4360 0.6582 0.4975 0.170 Uiso 1 1 calc R . .
H52B H 0.3830 0.5337 0.5083 0.170 Uiso 1 1 calc R . .
H52C H 0.3465 0.6455 0.4801 0.170 Uiso 1 1 calc R . .
C53 C 0.1988(4) 0.8855(7) 0.47224(19) 0.0403(16) Uani 1 1 d . . .
C54 C 0.2492(4) 0.9879(6) 0.45816(19) 0.0417(16) Uani 1 1 d . . .
H54A H 0.3044 0.9727 0.4673 0.063 Uiso 1 1 calc R . .
H54B H 0.2300 1.0706 0.4690 0.063 Uiso 1 1 calc R . .
H54C H 0.2477 0.9907 0.4285 0.063 Uiso 1 1 calc R . .
F1 F 1.5935(2) 0.1165(3) 0.47954(9) 0.0428(9) Uani 1 1 d . . .
F2 F 0.22999(18) 0.3519(4) 0.04411(10) 0.0420(9) Uani 1 1 d . . .
F3 F 1.2884(2) 0.3692(4) 0.48283(10) 0.0521(11) Uani 1 1 d . . .
F4 F -0.0429(2) 0.6176(4) 0.04433(10) 0.0537(10) Uani 1 1 d . . .
H1 H 1.461(3) 0.192(6) 0.3152(18) 0.035 Uiso 1 1 d . . .
H2 H 1.371(4) 0.183(6) 0.2709(18) 0.035 Uiso 1 1 d . . .
H5 H 0.618(4) 0.342(6) 0.1747(18) 0.035 Uiso 1 1 d . . .
H6 H 0.504(4) 0.327(6) 0.1546(18) 0.035 Uiso 1 1 d . . .
H7 H 1.030(4) 0.424(6) 0.3670(18) 0.035 Uiso 1 1 d . . .
H8 H 0.901(3) 0.394(6) 0.3498(18) 0.035 Uiso 1 1 d . . .
H11 H 0.155(4) 0.493(6) 0.2577(18) 0.035 Uiso 1 1 d . . .
H12 H 0.079(4) 0.507(6) 0.2082(18) 0.035 Uiso 1 1 d . . .
N1 N 1.4287(2) 0.1650(4) 0.33427(13) 0.0204(10) Uani 1 1 d . . .
N2 N 1.3354(2) 0.1744(4) 0.28390(13) 0.0183(10) Uani 1 1 d . . .
N3 N 1.1208(2) 0.1820(4) 0.21687(12) 0.0197(9) Uani 1 1 d . . .
N4 N 0.8833(2) 0.2445(4) 0.16995(13) 0.0211(10) Uani 1 1 d . . .
N5 N 0.6390(3) 0.3273(4) 0.15521(13) 0.0193(10) Uani 1 1 d . . .
N6 N 0.5088(3) 0.3193(5) 0.13428(13) 0.0212(10) Uani 1 1 d . . .
N7 N 1.0160(3) 0.4286(5) 0.38964(13) 0.0227(10) Uani 1 1 d . . .
N8 N 0.8860(3) 0.4291(4) 0.36956(13) 0.0230(10) Uani 1 1 d . . .
N9 N 0.6371(3) 0.4793(4) 0.36120(14) 0.0242(10) Uani 1 1 d . . .
N10 N 0.3991(3) 0.5061(4) 0.31855(14) 0.0254(10) Uani 1 1 d . . .
N11 N 0.1930(3) 0.5155(4) 0.24467(13) 0.0215(10) Uani 1 1 d . . .
N12 N 0.1079(3) 0.5303(4) 0.19121(14) 0.0235(10) Uani 1 1 d . . .
N13 N 0.9969(2) 0.3909(4) 0.27944(13) 0.0196(9) Uani 1 1 d . . .
N14 N 0.4795(3) 0.8246(4) 0.25649(13) 0.0236(10) Uani 1 1 d . . .
N15 N 1.0748(3) 0.2458(5) 0.11641(15) 0.0323(11) Uani 1 1 d . . .
N16 N 0.4512(4) 0.4820(6) 0.4232(2) 0.0555(16) Uani 1 1 d . . .
N17 N 0.1586(4) 0.8037(7) 0.4826(2) 0.071(2) Uani 1 1 d . . .
O1 O 1.2956(2) 0.1367(3) 0.34950(10) 0.0233(8) Uani 1 1 d . . .
O2 O 0.6107(2) 0.2908(4) 0.08819(11) 0.0272(9) Uani 1 1 d . . .
O3 O 0.9178(2) 0.4701(4) 0.43597(10) 0.0245(8) Uani 1 1 d . . .
O4 O 0.2408(2) 0.5766(4) 0.18242(11) 0.0331(10) Uani 1 1 d . . .
O5 O 1.0521(2) 0.4405(4) 0.30041(10) 0.0257(8) Uani 1 1 d . . .
O6 O 0.9459(2) 0.3204(3) 0.29575(11) 0.0273(9) Uani 1 1 d . . .
O7 O 0.9940(2) 0.4117(4) 0.24237(11) 0.0274(9) Uani 1 1 d . . .
O8 O 0.4362(2) 0.9107(4) 0.27186(12) 0.0339(10) Uani 1 1 d . . .
O9 O 0.5351(2) 0.7738(4) 0.27683(11) 0.0272(9) Uani 1 1 d . . .
O10 O 0.4669(2) 0.7875(4) 0.22104(11) 0.0286(9) 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
Ag1 N4 2.179(4) . ?
Ag1 N3 2.183(4) . ?
Ag1 N15 2.461(5) . ?
Ag2 N9 2.160(4) . ?
Ag2 N10 2.165(4) . ?
Ag2 N16 2.471(6) . ?
C1 C6 1.366(8) . ?
C1 C2 1.367(8) . ?
C1 F1 1.380(6) . ?
C2 C3 1.380(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.390(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(7) . ?
C4 N1 1.417(6) . ?
C5 C6 1.389(7) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 O1 1.218(6) . ?
C7 N1 1.360(6) . ?
C7 N2 1.392(6) . ?
C8 N2 1.379(6) . ?
C8 C9 1.396(7) . ?
C8 C12 1.397(7) . ?
C9 C10 1.368(7) . ?
C9 H9 0.9500 . ?
C10 N3 1.349(6) . ?
C10 H10 0.9500 . ?
C11 N3 1.345(6) . ?
C11 C12 1.367(7) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 N4 1.348(6) . ?
C13 C14 1.366(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(7) . ?
C14 H14 0.9500 . ?
C15 N5 1.378(6) . ?
C15 C16 1.406(7) . ?
C16 C17 1.379(7) . ?
C16 H16 0.9500 . ?
C17 N4 1.341(6) . ?
C17 H17 0.9500 . ?
C18 O2 1.212(6) . ?
C18 N6 1.366(7) . ?
C18 N5 1.393(6) . ?
C19 C24 1.382(7) . ?
C19 C20 1.391(7) . ?
C19 N6 1.407(6) . ?
C20 C21 1.391(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(8) . ?
C21 H21 0.9500 . ?
C22 F2 1.364(6) . ?
C22 C23 1.382(7) . ?
C23 C24 1.390(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 F3 1.365(6) . ?
C25 C30 1.369(8) . ?
C25 C26 1.375(8) . ?
C26 C27 1.382(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(7) . ?
C28 N7 1.411(6) . ?
C29 C30 1.385(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O3 1.207(6) . ?
C31 N7 1.363(6) . ?
C31 N8 1.383(7) . ?
C32 C33 1.391(7) . ?
C32 N8 1.392(7) . ?
C32 C36 1.407(7) . ?
C33 C34 1.373(7) . ?
C33 H33 0.9500 . ?
C34 N9 1.344(7) . ?
C34 H34 0.9500 . ?
C35 N9 1.341(7) . ?
C35 C36 1.371(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 N10 1.330(7) . ?
C37 C38 1.367(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(7) . ?
C39 N11 1.393(6) . ?
C40 C41 1.375(8) . ?
C40 H40 0.9500 . ?
C41 N10 1.357(7) . ?
C41 H41 0.9500 . ?
C42 O4 1.202(6) . ?
C42 N12 1.360(7) . ?
C42 N11 1.395(7) . ?
C43 C44 1.381(7) . ?
C43 C48 1.404(7) . ?
C43 N12 1.407(7) . ?
C44 C45 1.368(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.361(9) . ?
C46 F4 1.362(6) . ?
C47 C48 1.383(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 N15 1.135(7) . ?
C49 C50 1.463(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N16 1.124(9) . ?
C51 C52 1.479(11) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N17 1.131(8) . ?
C53 C54 1.429(9) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N1 H1 0.88(6) . ?
N2 H2 0.74(6) . ?
N5 H5 0.75(6) . ?
N6 H6 0.68(6) . ?
N7 H7 0.79(6) . ?
N8 H8 0.79(6) . ?
N11 H11 0.80(6) . ?
N12 H12 0.78(6) . ?
N13 O7 1.242(5) . ?
N13 O6 1.243(5) . ?
N13 O5 1.257(5) . ?
N14 O10 1.246(5) . ?
N14 O8 1.253(5) . ?
N14 O9 1.256(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
N4 Ag1 N3 158.90(16) . . ?
N4 Ag1 N15 103.55(16) . . ?
N3 Ag1 N15 96.14(16) . . ?
N9 Ag2 N10 153.31(17) . . ?
N9 Ag2 N16 106.48(19) . . ?
N10 Ag2 N16 100.2(2) . . ?
C6 C1 C2 122.7(5) . . ?
C6 C1 F1 118.6(5) . . ?
C2 C1 F1 118.7(5) . . ?
C1 C2 C3 119.4(5) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 N1 116.5(4) . . ?
C3 C4 N1 123.9(5) . . ?
C4 C5 C6 120.9(5) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C1 C6 C5 117.8(5) . . ?
C1 C6 H6A 121.1 . . ?
C5 C6 H6A 121.1 . . ?
O1 C7 N1 125.5(5) . . ?
O1 C7 N2 123.2(4) . . ?
N1 C7 N2 111.3(4) . . ?
N2 C8 C9 124.8(5) . . ?
N2 C8 C12 118.2(4) . . ?
C9 C8 C12 117.0(4) . . ?
C10 C9 C8 118.6(5) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N3 C10 C9 125.2(5) . . ?
N3 C10 H10 117.4 . . ?
C9 C10 H10 117.4 . . ?
N3 C11 C12 123.9(5) . . ?
N3 C11 H11A 118.1 . . ?
C12 C11 H11A 118.1 . . ?
C11 C12 C8 120.0(5) . . ?
C11 C12 H12A 120.0 . . ?
C8 C12 H12A 120.0 . . ?
N4 C13 C14 123.4(5) . . ?
N4 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C13 C14 C15 120.2(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
N5 C15 C14 117.9(5) . . ?
N5 C15 C16 124.7(4) . . ?
C14 C15 C16 117.5(4) . . ?
C17 C16 C15 117.8(5) . . ?
C17 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
N4 C17 C16 125.0(5) . . ?
N4 C17 H17 117.5 . . ?
C16 C17 H17 117.5 . . ?
O2 C18 N6 126.2(5) . . ?
O2 C18 N5 122.8(5) . . ?
N6 C18 N5 111.0(4) . . ?
C24 C19 C20 120.0(5) . . ?
C24 C19 N6 123.7(5) . . ?
C20 C19 N6 116.3(5) . . ?
C19 C20 C21 120.7(5) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 117.9(5) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
F2 C22 C21 118.9(5) . . ?
F2 C22 C23 118.4(5) . . ?
C21 C22 C23 122.7(5) . . ?
C22 C23 C24 118.8(5) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C19 C24 C23 119.9(5) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
F3 C25 C30 118.4(5) . . ?
F3 C25 C26 118.3(5) . . ?
C30 C25 C26 123.4(5) . . ?
C25 C26 C27 118.7(5) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C26 C27 C28 119.4(5) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 N7 117.4(5) . . ?
C27 C28 N7 122.6(5) . . ?
C28 C29 C30 120.9(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 117.6(5) . . ?
C25 C30 H30 121.2 . . ?
C29 C30 H30 121.2 . . ?
O3 C31 N7 125.1(5) . . ?
O3 C31 N8 124.1(5) . . ?
N7 C31 N8 110.8(4) . . ?
C33 C32 N8 125.1(5) . . ?
C33 C32 C36 118.3(5) . . ?
N8 C32 C36 116.6(5) . . ?
C34 C33 C32 117.8(5) . . ?
C34 C33 H33 121.1 . . ?
C32 C33 H33 121.1 . . ?
N9 C34 C33 125.0(5) . . ?
N9 C34 H34 117.5 . . ?
C33 C34 H34 117.5 . . ?
N9 C35 C36 123.7(5) . . ?
N9 C35 H35 118.1 . . ?
C36 C35 H35 118.1 . . ?
C35 C36 C32 118.9(5) . . ?
C35 C36 H36 120.6 . . ?
C32 C36 H36 120.6 . . ?
N10 C37 C38 124.3(5) . . ?
N10 C37 H37 117.9 . . ?
C38 C37 H37 117.9 . . ?
C37 C38 C39 120.0(5) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 117.0(5) . . ?
C38 C39 N11 118.4(4) . . ?
C40 C39 N11 124.5(5) . . ?
C41 C40 C39 119.0(5) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
N10 C41 C40 124.1(5) . . ?
N10 C41 H41 117.9 . . ?
C40 C41 H41 117.9 . . ?
O4 C42 N12 125.8(5) . . ?
O4 C42 N11 123.8(5) . . ?
N12 C42 N11 110.3(5) . . ?
C44 C43 C48 118.9(5) . . ?
C44 C43 N12 116.9(5) . . ?
C48 C43 N12 124.2(5) . . ?
C45 C44 C43 122.2(5) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C44 C45 C46 117.8(6) . . ?
C44 C45 H45 121.1 . . ?
C46 C45 H45 121.1 . . ?
C47 C46 F4 120.0(6) . . ?
C47 C46 C45 121.6(5) . . ?
F4 C46 C45 118.4(6) . . ?
C46 C47 C48 120.4(6) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C47 C48 C43 119.0(6) . . ?
C47 C48 H48 120.5 . . ?
C43 C48 H48 120.5 . . ?
N15 C49 C50 178.1(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N16 C51 C52 178.5(9) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N17 C53 C54 178.7(7) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C7 N1 C4 128.6(4) . . ?
C7 N1 H1 118(4) . . ?
C4 N1 H1 113(4) . . ?
C8 N2 C7 128.4(4) . . ?
C8 N2 H2 114(5) . . ?
C7 N2 H2 117(5) . . ?
C11 N3 C10 115.3(4) . . ?
C11 N3 Ag1 122.1(3) . . ?
C10 N3 Ag1 122.3(3) . . ?
C17 N4 C13 116.2(4) . . ?
C17 N4 Ag1 124.9(3) . . ?
C13 N4 Ag1 118.9(3) . . ?
C15 N5 C18 129.1(4) . . ?
C15 N5 H5 116(5) . . ?
C18 N5 H5 114(5) . . ?
C18 N6 C19 127.8(4) . . ?
C18 N6 H6 114(6) . . ?
C19 N6 H6 118(6) . . ?
C31 N7 C28 127.1(4) . . ?
C31 N7 H7 125(4) . . ?
C28 N7 H7 107(4) . . ?
C31 N8 C32 127.7(5) . . ?
C31 N8 H8 119(4) . . ?
C32 N8 H8 112(4) . . ?
C35 N9 C34 116.3(5) . . ?
C35 N9 Ag2 119.1(3) . . ?
C34 N9 Ag2 124.5(4) . . ?
C37 N10 C41 115.5(5) . . ?
C37 N10 Ag2 125.1(4) . . ?
C41 N10 Ag2 119.3(3) . . ?
C39 N11 C42 127.3(4) . . ?
C39 N11 H11 111(4) . . ?
C42 N11 H11 121(4) . . ?
C42 N12 C43 129.0(5) . . ?
C42 N12 H12 114(5) . . ?
C43 N12 H12 117(5) . . ?
O7 N13 O6 120.2(4) . . ?
O7 N13 O5 119.8(4) . . ?
O6 N13 O5 120.0(4) . . ?
O10 N14 O8 120.2(4) . . ?
O10 N14 O9 119.5(4) . . ?
O8 N14 O9 120.3(4) . . ?
C49 N15 Ag1 145.1(5) . . ?
C51 N16 Ag2 150.9(6) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.116

# Attachment '6 protio.cif'

data_6_protio
_database_code_depnum_ccdc_archive 'CCDC 692468'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C26 H25 Ag N7 O2) (C24 H22 Ag N6 O2) 2(N O3)'
_chemical_formula_sum            'C50 H47 Ag2 N15 O10'
_chemical_formula_weight         1233.77

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   'P2(1)/c '
_symmetry_space_group_name_Hall  '-P 2ybc '

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                   19.4555(12)
_cell_length_b                   25.7212(16)
_cell_length_c                   10.2172(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.6250(10)
_cell_angle_gamma                90.00
_cell_volume                     4989.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9179
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.01

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2504
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7137
_exptl_absorpt_correction_T_max  0.8466
_exptl_absorpt_process_details   'Bruker AXS SADABS program'

_exptl_special_details           
;
Sheldrick,G.M.,(2003),University of gottingen,Germany
;

_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            47673
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.07
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8789
_reflns_number_gt                7602
_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 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)+(0.0398P)²+4.2437P] 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         8789
_refine_ls_number_parameters     727
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_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 0.310726(10) 0.534781(8) 0.85901(2) 0.02877(7) Uani 1 1 d . . .
Ag2 Ag 0.181217(11) 0.277419(9) 0.13427(2) 0.03353(7) Uani 1 1 d . . .
C1 C 0.72062(14) 0.48233(12) 1.7610(3) 0.0318(6) Uani 1 1 d . . .
H1A H 0.7221 0.5192 1.7676 0.038 Uiso 1 1 calc R . .
C2 C 0.76328(15) 0.45230(13) 1.8586(3) 0.0408(7) Uani 1 1 d . . .
H2A H 0.7936 0.4687 1.9325 0.049 Uiso 1 1 calc R . .
C3 C 0.76224(16) 0.39898(14) 1.8497(3) 0.0446(8) Uani 1 1 d . . .
H3A H 0.7924 0.3786 1.9157 0.053 Uiso 1 1 calc R . .
C4 C 0.71682(16) 0.37549(12) 1.7435(3) 0.0421(8) Uani 1 1 d . . .
H4A H 0.7152 0.3386 1.7383 0.051 Uiso 1 1 calc R . .
C5 C 0.67343(14) 0.40460(11) 1.6440(3) 0.0309(6) Uani 1 1 d . . .
H5A H 0.6428 0.3879 1.5709 0.037 Uiso 1 1 calc R . .
C6 C 0.67553(13) 0.45836(10) 1.6529(2) 0.0262(6) Uani 1 1 d . . .
C7 C 0.59923(12) 0.48047(10) 1.4309(3) 0.0236(5) Uani 1 1 d . . .
C8 C 0.47364(13) 0.56817(10) 1.2113(3) 0.0276(6) Uani 1 1 d . . .
H8A H 0.4884 0.5995 1.2584 0.033 Uiso 1 1 calc R . .
C9 C 0.42008(13) 0.56890(10) 1.0991(3) 0.0276(6) Uani 1 1 d . . .
H9 H 0.3977 0.6012 1.0719 0.033 Uiso 1 1 calc R . .
C10 C 0.42983(13) 0.48182(10) 1.0681(3) 0.0272(6) Uani 1 1 d . . .
H10 H 0.4149 0.4513 1.0175 0.033 Uiso 1 1 calc R . .
C11 C 0.48332(13) 0.47694(10) 1.1804(3) 0.0251(5) Uani 1 1 d . . .
H11 H 0.5041 0.4440 1.2059 0.030 Uiso 1 1 calc R . .
C12 C 0.21946(13) 0.56549(9) 0.5871(2) 0.0240(5) Uani 1 1 d . . .
H12 H 0.2640 0.5680 0.5636 0.029 Uiso 1 1 calc R . .
C13 C 0.15973(13) 0.57311(10) 0.4886(2) 0.0239(5) Uani 1 1 d . . .
H13 H 0.1635 0.5805 0.3994 0.029 Uiso 1 1 calc R . .
C14 C 0.09344(12) 0.56995(9) 0.5198(2) 0.0212(5) Uani 1 1 d . . .
C15 C 0.09154(13) 0.56009(10) 0.6536(2) 0.0263(6) Uani 1 1 d . . .
H15 H 0.0479 0.5586 0.6808 0.032 Uiso 1 1 calc R . .
C16 C 0.15378(13) 0.55267(10) 0.7447(3) 0.0269(6) Uani 1 1 d . . .
H16 H 0.1514 0.5456 0.8349 0.032 Uiso 1 1 calc R . .
C17 C 0.50645(12) 0.52128(10) 1.2562(2) 0.0228(5) Uani 1 1 d . . .
C18 C -0.15498(12) 0.57766(9) 0.2826(3) 0.0225(5) Uani 1 1 d . . .
C19 C -0.19376(13) 0.57839(10) 0.3826(3) 0.0259(6) Uani 1 1 d . . .
H19 H -0.1704 0.5782 0.4746 0.031 Uiso 1 1 calc R . .
C20 C -0.26674(13) 0.57938(10) 0.3465(3) 0.0282(6) Uani 1 1 d . . .
H20 H -0.2930 0.5796 0.4148 0.034 Uiso 1 1 calc R . .
C21 C -0.30215(13) 0.58005(10) 0.2138(3) 0.0288(6) Uani 1 1 d . . .
H21 H -0.3521 0.5813 0.1908 0.035 Uiso 1 1 calc R . .
C22 C -0.26378(13) 0.57882(10) 0.1145(3) 0.0275(6) Uani 1 1 d . . .
H22 H -0.2876 0.5788 0.0228 0.033 Uiso 1 1 calc R . .
C23 C -0.19062(13) 0.57759(9) 0.1485(3) 0.0247(5) Uani 1 1 d . . .
H23 H -0.1647 0.5767 0.0798 0.030 Uiso 1 1 calc R . .
C24 C 0.55665(15) 0.23062(13) 1.0890(3) 0.0407(7) Uani 1 1 d . . .
H24 H 0.5519 0.1948 1.0663 0.049 Uiso 1 1 calc R . .
C25 C 0.59973(17) 0.24583(16) 1.2085(3) 0.0519(9) Uani 1 1 d . . .
H25 H 0.6239 0.2202 1.2683 0.062 Uiso 1 1 calc R . .
C26 C 0.60828(16) 0.29772(16) 1.2423(3) 0.0497(9) Uani 1 1 d . . .
H26 H 0.6386 0.3080 1.3242 0.060 Uiso 1 1 calc R . .
C27 C 0.57223(15) 0.33446(14) 1.1554(3) 0.0423(7) Uani 1 1 d . . .
H27 H 0.5779 0.3702 1.1782 0.051 Uiso 1 1 calc R . .
C28 C 0.52775(15) 0.32011(12) 1.0350(3) 0.0358(7) Uani 1 1 d . . .
H28 H 0.5029 0.3458 0.9763 0.043 Uiso 1 1 calc R . .
C29 C 0.51997(14) 0.26780(11) 1.0013(3) 0.0320(6) Uani 1 1 d . . .
C30 C 0.43397(13) 0.27623(10) 0.7819(3) 0.0269(6) Uani 1 1 d . . .
C31 C 0.34957(13) 0.25363(10) 0.5688(3) 0.0256(6) Uani 1 1 d . . .
C32 C 0.32865(14) 0.30349(10) 0.5216(3) 0.0293(6) Uani 1 1 d . . .
H32 H 0.3468 0.3334 0.5721 0.035 Uiso 1 1 calc R . .
C33 C 0.28140(14) 0.30844(10) 0.4010(3) 0.0300(6) Uani 1 1 d . . .
H33 H 0.2675 0.3426 0.3707 0.036 Uiso 1 1 calc R . .
C34 C 0.32020(14) 0.21181(10) 0.4883(3) 0.0300(6) Uani 1 1 d . . .
H34 H 0.3324 0.1772 0.5167 0.036 Uiso 1 1 calc R . .
C35 C 0.27398(14) 0.22064(11) 0.3690(3) 0.0310(6) Uani 1 1 d . . .
H35 H 0.2554 0.1915 0.3158 0.037 Uiso 1 1 calc R . .
C36 C 0.08728(14) 0.29722(11) -0.1433(3) 0.0302(6) Uani 1 1 d . . .
H36 H 0.1016 0.3320 -0.1208 0.036 Uiso 1 1 calc R . .
C37 C 0.04200(14) 0.28866(10) -0.2644(3) 0.0297(6) Uani 1 1 d . . .
H37 H 0.0264 0.3168 -0.3237 0.036 Uiso 1 1 calc R . .
C38 C 0.01907(13) 0.23786(10) -0.2996(3) 0.0265(6) Uani 1 1 d . . .
C39 C 0.04584(14) 0.19858(10) -0.2076(3) 0.0296(6) Uani 1 1 d . . .
H39 H 0.0323 0.1634 -0.2270 0.035 Uiso 1 1 calc R . .
C40 C 0.09168(14) 0.21098(11) -0.0893(3) 0.0315(6) Uani 1 1 d . . .
H40 H 0.1094 0.1835 -0.0291 0.038 Uiso 1 1 calc R . .
C41 C -0.06446(13) 0.25810(11) -0.5133(3) 0.0278(6) Uani 1 1 d . . .
C42 C -0.15156(14) 0.25183(10) -0.7306(3) 0.0273(6) Uani 1 1 d . . .
C43 C -0.17611(15) 0.30284(11) -0.7385(3) 0.0344(6) Uani 1 1 d . . .
H43 H -0.1578 0.3271 -0.6695 0.041 Uiso 1 1 calc R . .
C44 C -0.22765(16) 0.31771(12) -0.8484(3) 0.0390(7) Uani 1 1 d . . .
H44 H -0.2447 0.3524 -0.8535 0.047 Uiso 1 1 calc R . .
C45 C -0.25482(17) 0.28358(12) -0.9501(3) 0.0390(7) Uani 1 1 d . . .
H45 H -0.2905 0.2944 -1.0242 0.047 Uiso 1 1 calc R . .
C46 C -0.22941(16) 0.23344(12) -0.9429(3) 0.0375(7) Uani 1 1 d . . .
H46 H -0.2474 0.2095 -1.0129 0.045 Uiso 1 1 calc R . .
C47 C -0.17802(15) 0.21770(11) -0.8347(3) 0.0321(6) Uani 1 1 d . . .
H47 H -0.1605 0.1831 -0.8314 0.039 Uiso 1 1 calc R . .
C48 C 0.13535(15) 0.41666(12) 0.1862(3) 0.0344(7) Uani 1 1 d . . .
C49 C 0.10117(16) 0.46422(12) 0.2133(3) 0.0379(7) Uani 1 1 d . . .
H49A H 0.1368 0.4911 0.2438 0.057 Uiso 1 1 calc R . .
H49B H 0.0748 0.4578 0.2832 0.057 Uiso 1 1 calc R . .
H49C H 0.0688 0.4759 0.1313 0.057 Uiso 1 1 calc R . .
C50 C -0.03505(13) 0.57646(10) 0.4290(3) 0.0235(5) Uani 1 1 d . . .
H1 H 0.4751(15) 0.2169(12) 0.876(3) 0.029(8) Uiso 1 1 d . . .
H2 H 0.4025(14) 0.2140(12) 0.700(3) 0.023(8) Uiso 1 1 d . . .
H3 H 0.6289(14) 0.5208(12) 1.590(3) 0.027(8) Uiso 1 1 d . . .
H4 H 0.5589(14) 0.5457(11) 1.418(3) 0.019(8) Uiso 1 1 d . . .
H5 H 0.0422(13) 0.5840(10) 0.349(3) 0.013(7) Uiso 1 1 d . . .
H6 H -0.0650(13) 0.5743(9) 0.252(3) 0.007(7) Uiso 1 1 d . . .
H7 H -0.0354(14) 0.1941(12) -0.424(3) 0.023(8) Uiso 1 1 d . . .
H8 H -0.0959(14) 0.2000(12) -0.623(3) 0.023(7) Uiso 1 1 d . . .
N1 N 0.47550(12) 0.24898(10) 0.8841(2) 0.0301(5) Uani 1 1 d . . .
N2 N 0.39631(12) 0.24256(9) 0.6861(2) 0.0271(5) Uani 1 1 d . . .
N3 N 0.25344(11) 0.26844(9) 0.3228(2) 0.0283(5) Uani 1 1 d . . .
N4 N 0.11294(11) 0.25971(9) -0.0539(2) 0.0291(5) Uani 1 1 d . . .
N5 N -0.02704(12) 0.22434(9) -0.4167(2) 0.0278(5) Uani 1 1 d . . .
N6 N -0.10233(12) 0.23146(10) -0.6211(2) 0.0295(5) Uani 1 1 d . . .
N7 N -0.08090(11) 0.57696(9) 0.3079(2) 0.0233(5) Uani 1 1 d . . .
N8 N 0.03457(11) 0.57558(9) 0.4170(2) 0.0232(5) Uani 1 1 d . . .
N9 N 0.21782(11) 0.55464(8) 0.7159(2) 0.0236(5) Uani 1 1 d . . .
N10 N 0.39748(10) 0.52638(8) 1.0252(2) 0.0259(5) Uani 1 1 d . . .
N11 N 0.55716(11) 0.52162(9) 1.3739(2) 0.0260(5) Uani 1 1 d . . .
N12 N 0.63191(11) 0.49131(9) 1.5602(2) 0.0263(5) Uani 1 1 d . . .
N13 N 0.42120(16) 0.38516(9) 0.3552(3) 0.0440(7) Uani 1 1 d . . .
N14 N 0.16225(15) 0.37920(11) 0.1637(3) 0.0456(6) Uani 1 1 d . . .
N17 N 0.02869(12) 0.59738(9) 0.0676(2) 0.0300(5) Uani 1 1 d . . .
O1 O 0.42873(10) 0.32323(7) 0.77473(18) 0.0309(4) Uani 1 1 d . . .
O2 O -0.06252(9) 0.30499(7) -0.50171(19) 0.0308(4) Uani 1 1 d . . .
O3 O -0.05242(9) 0.57688(8) 0.53636(18) 0.0360(5) Uani 1 1 d . . .
O4 O 0.60658(9) 0.44090(7) 1.37117(19) 0.0332(4) Uani 1 1 d . . .
O5 O 0.06168(10) 0.62084(7) 0.16848(18) 0.0329(4) Uani 1 1 d . . .
O6 O 0.03862(11) 0.60878(8) -0.04561(19) 0.0393(5) Uani 1 1 d . . .
O7 O -0.01447(11) 0.56256(8) 0.08101(19) 0.0374(5) Uani 1 1 d . . .
O8 O 0.45898(14) 0.38966(10) 0.4688(3) 0.0582(6) Uani 1 1 d . . .
O9 O 0.36456(14) 0.40908(9) 0.3237(3) 0.0581(6) Uani 1 1 d . . .
O10 O 0.44133(15) 0.35726(9) 0.2708(3) 0.0612(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
Ag1 N9 2.124(2) . ?
Ag1 N10 2.128(2) . ?
Ag2 N4 2.133(2) . ?
Ag2 N3 2.134(2) . ?
C1 C2 1.385(4) . ?
C1 C6 1.394(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.374(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.380(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.386(4) . ?
C5 H5A 0.9500 . ?
C6 N12 1.409(3) . ?
C7 O4 1.211(3) . ?
C7 N12 1.364(3) . ?
C7 N11 1.386(3) . ?
C8 C9 1.371(4) . ?
C8 C17 1.394(4) . ?
C8 H8A 0.9500 . ?
C9 N10 1.347(3) . ?
C9 H9 0.9500 . ?
C10 N10 1.335(3) . ?
C10 C11 1.376(4) . ?
C10 H10 0.9500 . ?
C11 C17 1.397(4) . ?
C11 H11 0.9500 . ?
C12 N9 1.352(3) . ?
C12 C13 1.375(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(3) . ?
C13 H13 0.9500 . ?
C14 N8 1.382(3) . ?
C14 C15 1.398(3) . ?
C15 C16 1.370(3) . ?
C15 H15 0.9500 . ?
C16 N9 1.342(3) . ?
C16 H16 0.9500 . ?
C17 N11 1.379(3) . ?
C18 C23 1.393(3) . ?
C18 C19 1.397(4) . ?
C18 N7 1.408(3) . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.378(5) . ?
C24 C29 1.395(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(4) . ?
C28 H28 0.9500 . ?
C29 N1 1.401(4) . ?
C30 O1 1.214(3) . ?
C30 N1 1.366(3) . ?
C30 N2 1.389(4) . ?
C31 N2 1.367(3) . ?
C31 C34 1.398(4) . ?
C31 C32 1.399(4) . ?
C32 C33 1.373(4) . ?
C32 H32 0.9500 . ?
C33 N3 1.343(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.367(4) . ?
C34 H34 0.9500 . ?
C35 N3 1.346(3) . ?
C35 H35 0.9500 . ?
C36 N4 1.347(4) . ?
C36 C37 1.371(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.402(4) . ?
C37 H37 0.9500 . ?
C38 N5 1.373(3) . ?
C38 C39 1.401(4) . ?
C39 C40 1.374(4) . ?
C39 H39 0.9500 . ?
C40 N4 1.345(4) . ?
C40 H40 0.9500 . ?
C41 O2 1.212(3) . ?
C41 N6 1.368(3) . ?
C41 N5 1.395(4) . ?
C42 C47 1.388(4) . ?
C42 C43 1.393(4) . ?
C42 N6 1.405(4) . ?
C43 C44 1.386(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.379(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 N14 1.144(4) . ?
C48 C49 1.448(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 O3 1.216(3) . ?
C50 N7 1.358(3) . ?
C50 N8 1.387(3) . ?
N1 H1 0.83(3) . ?
N2 H2 0.75(3) . ?
N5 H7 0.79(3) . ?
N6 H8 0.82(3) . ?
N7 H6 0.71(2) . ?
N8 H5 0.77(3) . ?
N11 H4 0.76(3) . ?
N12 H3 0.82(3) . ?
N13 O8 1.236(4) . ?
N13 O9 1.242(4) . ?
N13 O10 1.249(3) . ?
N17 O5 1.245(3) . ?
N17 O6 1.249(3) . ?
N17 O7 1.256(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
N9 Ag1 N10 168.89(8) . . ?
N4 Ag2 N3 161.38(9) . . ?
C2 C1 C6 119.9(3) . . ?
C2 C1 H1A 120.1 . . ?
C6 C1 H1A 120.1 . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 H4A 119.3 . . ?
C5 C4 H4A 119.3 . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 N12 123.4(2) . . ?
C1 C6 N12 116.7(2) . . ?
O4 C7 N12 125.3(2) . . ?
O4 C7 N11 123.7(2) . . ?
N12 C7 N11 111.0(2) . . ?
C9 C8 C17 119.8(2) . . ?
C9 C8 H8A 120.1 . . ?
C17 C8 H8A 120.1 . . ?
N10 C9 C8 123.6(2) . . ?
N10 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
N10 C10 C11 124.6(2) . . ?
N10 C10 H10 117.7 . . ?
C11 C10 H10 117.7 . . ?
C10 C11 C17 118.8(2) . . ?
C10 C11 H11 120.6 . . ?
C17 C11 H11 120.6 . . ?
N9 C12 C13 123.1(2) . . ?
N9 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
N8 C14 C13 118.2(2) . . ?
N8 C14 C15 124.6(2) . . ?
C13 C14 C15 117.2(2) . . ?
C16 C15 C14 118.8(2) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
N9 C16 C15 124.8(2) . . ?
N9 C16 H16 117.6 . . ?
C15 C16 H16 117.6 . . ?
N11 C17 C8 118.0(2) . . ?
N11 C17 C11 124.8(2) . . ?
C8 C17 C11 117.1(2) . . ?
C23 C18 C19 119.1(2) . . ?
C23 C18 N7 116.8(2) . . ?
C19 C18 N7 124.1(2) . . ?
C20 C19 C18 119.4(2) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 119.1(2) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C23 120.3(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.5(2) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C25 C24 C29 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C29 C24 H24 120.0 . . ?
C24 C25 C26 120.9(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 119.0(3) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 121.2(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C24 119.5(3) . . ?
C28 C29 N1 124.0(3) . . ?
C24 C29 N1 116.5(3) . . ?
O1 C30 N1 125.8(3) . . ?
O1 C30 N2 123.6(2) . . ?
N1 C30 N2 110.6(2) . . ?
N2 C31 C34 117.6(2) . . ?
N2 C31 C32 125.5(2) . . ?
C34 C31 C32 116.9(2) . . ?
C33 C32 C31 118.8(3) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
N3 C33 C32 124.6(3) . . ?
N3 C33 H33 117.7 . . ?
C32 C33 H33 117.7 . . ?
C35 C34 C31 120.1(3) . . ?
C35 C34 H34 119.9 . . ?
C31 C34 H34 120.0 . . ?
N3 C35 C34 123.5(3) . . ?
N3 C35 H35 118.3 . . ?
C34 C35 H35 118.3 . . ?
N4 C36 C37 124.5(3) . . ?
N4 C36 H36 117.7 . . ?
C37 C36 H36 117.7 . . ?
C36 C37 C38 119.2(3) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
N5 C38 C39 118.5(2) . . ?
N5 C38 C37 124.8(3) . . ?
C39 C38 C37 116.7(2) . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
N4 C40 C39 123.7(3) . . ?
N4 C40 H40 118.1 . . ?
C39 C40 H40 118.1 . . ?
O2 C41 N6 125.3(3) . . ?
O2 C41 N5 123.4(3) . . ?
N6 C41 N5 111.4(2) . . ?
C47 C42 C43 119.1(3) . . ?
C47 C42 N6 116.6(2) . . ?
C43 C42 N6 124.3(2) . . ?
C44 C43 C42 119.0(3) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C45 C44 C43 121.8(3) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C44 C45 C46 118.9(3) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C45 C46 C47 120.4(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C42 120.7(3) . . ?
C46 C47 H47 119.6 . . ?
C42 C47 H47 119.6 . . ?
N14 C48 C49 179.4(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O3 C50 N7 124.4(2) . . ?
O3 C50 N8 123.3(2) . . ?
N7 C50 N8 112.3(2) . . ?
C30 N1 C29 128.9(3) . . ?
C30 N1 H1 116(2) . . ?
C29 N1 H1 115(2) . . ?
C31 N2 C30 129.4(2) . . ?
C31 N2 H2 115(2) . . ?
C30 N2 H2 116(2) . . ?
C33 N3 C35 116.1(2) . . ?
C33 N3 Ag2 123.74(18) . . ?
C35 N3 Ag2 120.11(18) . . ?
C40 N4 C36 116.0(2) . . ?
C40 N4 Ag2 122.40(19) . . ?
C36 N4 Ag2 121.56(18) . . ?
C38 N5 C41 126.8(2) . . ?
C38 N5 H7 114(2) . . ?
C41 N5 H7 118(2) . . ?
C41 N6 C42 127.4(2) . . ?
C41 N6 H8 117.2(19) . . ?
C42 N6 H8 115.4(19) . . ?
C50 N7 C18 127.6(2) . . ?
C50 N7 H6 115(2) . . ?
C18 N7 H6 118(2) . . ?
C14 N8 C50 126.7(2) . . ?
C14 N8 H5 114.9(19) . . ?
C50 N8 H5 117.4(19) . . ?
C16 N9 C12 116.2(2) . . ?
C16 N9 Ag1 122.08(17) . . ?
C12 N9 Ag1 121.46(16) . . ?
C10 N10 C9 116.2(2) . . ?
C10 N10 Ag1 125.74(18) . . ?
C9 N10 Ag1 118.01(17) . . ?
C17 N11 C7 127.3(2) . . ?
C17 N11 H4 117(2) . . ?
C7 N11 H4 115(2) . . ?
C7 N12 C6 127.8(2) . . ?
C7 N12 H3 119(2) . . ?
C6 N12 H3 113(2) . . ?
O8 N13 O9 120.6(3) . . ?
O8 N13 O10 119.4(3) . . ?
O9 N13 O10 120.0(3) . . ?
O5 N17 O6 119.8(2) . . ?
O5 N17 O7 119.4(2) . . ?
O6 N17 O7 120.7(2) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.070

# Attachment '7 ss br.i.cif'

data_ss_bromo:iodo7
_database_code_depnum_ccdc_archive 'CCDC 692469'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.5(C48 H40 Ag2 Br2.18 I1.82 N12 O4), C2 H3 N, N O3'
_chemical_formula_sum            'C26 H23 Ag Br1.09 I0.91 N8 O5'
_chemical_formula_weight         837.97

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'
Br Br -0.2901 2.4595 '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'
I I -0.4742 1.8119 '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                   9.7667(17)
_cell_length_b                   12.505(2)
_cell_length_c                   12.752(2)
_cell_angle_alpha                83.684(3)
_cell_angle_beta                 78.689(3)
_cell_angle_gamma                70.921(2)
_cell_volume                     1441.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4657
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      24.08

_exptl_crystal_description       needle
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             802
_exptl_absorpt_coefficient_mu    3.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5247
_exptl_absorpt_correction_T_max  0.8236
_exptl_absorpt_process_details   'Bruker AXS SADABS program'

_exptl_special_details           
;
Sheldrick,G.M.,(2003),University of gottingen,Germany
;

_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            13470
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5054
_reflns_number_gt                3988
_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 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)+(0.1130P)²+0.0000P] 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         5054
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1577
_refine_ls_wR_factor_gt          0.1412
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
Ag1 Ag 0.26672(5) 0.80660(4) 0.82855(4) 0.0266(2) Uani 1 1 d . . .
Br1 Br 0.49143(7) 1.35697(5) 1.67201(5) 0.0350(3) Uani 0.634(7) 1 d P A 1
Br2 Br -0.01805(5) 0.76855(4) 0.98859(4) 0.0255(2) Uani 0.456(6) 1 d P B 1
I1 I 0.49143(7) 1.35697(5) 1.67201(5) 0.0350(3) Uani 0.366(7) 1 d P A 2
I2 I -0.01805(5) 0.76855(4) 0.98859(4) 0.0255(2) Uani 0.544(6) 1 d P B 2
C1 C 0.5076(7) 1.2490(5) 1.5633(5) 0.0243(14) Uani 1 1 d . . .
C2 C 0.4019(7) 1.2728(5) 1.5007(5) 0.0288(15) Uani 1 1 d . A .
H2A H 0.3194 1.3392 1.5110 0.035 Uiso 1 1 calc R . .
C3 C 0.4147(7) 1.2000(5) 1.4221(5) 0.0266(15) Uani 1 1 d . . .
H3 H 0.3415 1.2163 1.3782 0.032 Uiso 1 1 calc R A .
C4 C 0.5365(7) 1.1025(5) 1.4083(5) 0.0216(13) Uani 1 1 d . A .
C5 C 0.6417(6) 1.0801(5) 1.4726(5) 0.0213(13) Uani 1 1 d . . .
H5A H 0.7241 1.0135 1.4629 0.026 Uiso 1 1 calc R A .
C6 C 0.6304(7) 1.1523(5) 1.5515(5) 0.0253(14) Uani 1 1 d . A .
H6 H 0.7033 1.1365 1.5955 0.030 Uiso 1 1 calc R . .
C7 C 0.4672(7) 1.0210(5) 1.2645(5) 0.0213(13) Uani 1 1 d . A .
C8 C 0.4675(7) 0.9064(5) 1.1181(5) 0.0208(13) Uani 1 1 d . A .
C9 C 0.3176(7) 0.9478(5) 1.1119(5) 0.0240(14) Uani 1 1 d . A .
H9 H 0.2511 0.9984 1.1630 0.029 Uiso 1 1 calc R . .
C10 C 0.2677(7) 0.9150(5) 1.0322(5) 0.0256(14) Uani 1 1 d . . .
H10 H 0.1654 0.9440 1.0299 0.031 Uiso 1 1 calc R B .
C11 C 0.4975(7) 0.8010(5) 0.9634(5) 0.0253(14) Uani 1 1 d . . .
H11 H 0.5606 0.7481 0.9130 0.030 Uiso 1 1 calc R B .
C12 C 0.5571(7) 0.8305(5) 1.0415(5) 0.0254(14) Uani 1 1 d . A .
H12 H 0.6595 0.7990 1.0429 0.030 Uiso 1 1 calc R . .
C13 C -0.0094(7) 0.6489(5) 0.8896(5) 0.0221(13) Uani 1 1 d . . .
C14 C -0.1117(7) 0.6764(5) 0.8220(5) 0.0247(14) Uani 1 1 d . B .
H14 H -0.1844 0.7488 0.8230 0.030 Uiso 1 1 calc R . .
C15 C -0.1064(7) 0.5959(5) 0.7520(5) 0.0241(14) Uani 1 1 d . . .
H15 H -0.1757 0.6138 0.7048 0.029 Uiso 1 1 calc R B .
C16 C 0.0001(7) 0.4896(5) 0.7511(5) 0.0212(13) Uani 1 1 d . B .
C17 C 0.0997(6) 0.4641(5) 0.8221(5) 0.0219(13) Uani 1 1 d . . .
H17 H 0.1710 0.3912 0.8231 0.026 Uiso 1 1 calc R B .
C18 C 0.0962(7) 0.5439(5) 0.8917(5) 0.0248(14) Uani 1 1 d . B .
H18 H 0.1649 0.5265 0.9394 0.030 Uiso 1 1 calc R . .
C19 C -0.0628(7) 0.4141(5) 0.6008(5) 0.0229(14) Uani 1 1 d . B .
C20 C -0.0795(7) 0.2891(5) 0.4692(5) 0.0230(14) Uani 1 1 d . B .
C21 C -0.2006(7) 0.3622(5) 0.4307(5) 0.0229(14) Uani 1 1 d . . .
H21 H -0.2493 0.4345 0.4597 0.027 Uiso 1 1 calc R . .
C22 C -0.2503(7) 0.3289(6) 0.3491(5) 0.0267(15) Uani 1 1 d . . .
H22 H -0.3351 0.3794 0.3243 0.032 Uiso 1 1 calc R . .
C23 C -0.0666(7) 0.1576(5) 0.3402(5) 0.0275(15) Uani 1 1 d . . .
H23 H -0.0180 0.0866 0.3089 0.033 Uiso 1 1 calc R . .
C24 C -0.0127(7) 0.1845(5) 0.4234(5) 0.0253(14) Uani 1 1 d . . .
H24 H 0.0699 0.1316 0.4490 0.030 Uiso 1 1 calc R . .
C25 C 0.4324(8) 0.5056(6) 0.1410(6) 0.0351(17) Uani 1 1 d . . .
C26 C 0.3089(8) 0.6048(7) 0.1256(7) 0.0443(19) Uani 1 1 d . . .
H26A H 0.3334 0.6453 0.0579 0.066 Uiso 1 1 calc R . .
H26B H 0.2867 0.6547 0.1849 0.066 Uiso 1 1 calc R . .
H26C H 0.2230 0.5814 0.1235 0.066 Uiso 1 1 calc R . .
H1 H 0.650(8) 0.964(6) 1.318(6) 0.04(2) Uiso 1 1 d . . .
H2 H 0.641(7) 0.890(5) 1.193(5) 0.021(16) Uiso 1 1 d . . .
H4 H 0.082(10) 0.338(8) 0.694(7) 0.06(3) Uiso 1 1 d . . .
H5 H 0.044(7) 0.252(6) 0.588(5) 0.021(17) Uiso 1 1 d . . .
N1 N 0.5609(6) 1.0261(4) 1.3278(4) 0.0218(11) Uani 1 1 d . . .
N2 N 0.5335(6) 0.9356(4) 1.1922(4) 0.0232(12) Uani 1 1 d . . .
N3 N 0.3548(5) 0.8436(4) 0.9559(4) 0.0239(12) Uani 1 1 d . B .
N4 N 0.0118(6) 0.4034(5) 0.6843(4) 0.0247(12) Uani 1 1 d . . .
N5 N -0.0206(6) 0.3112(5) 0.5519(4) 0.0252(12) Uani 1 1 d . . .
N6 N -0.1842(6) 0.2277(4) 0.3026(4) 0.0236(12) Uani 1 1 d . . .
N7 N 0.0795(6) 0.1110(4) 0.7590(4) 0.0272(13) Uani 1 1 d . . .
N8 N 0.5301(8) 0.4269(6) 0.1518(6) 0.0489(18) Uani 1 1 d . . .
O1 O 0.3416(5) 1.0842(4) 1.2680(4) 0.0278(10) Uani 1 1 d . . .
O2 O -0.1516(5) 0.4987(4) 0.5738(4) 0.0318(11) Uani 1 1 d . . .
O3 O -0.0372(6) 0.1250(5) 0.7281(5) 0.0625(18) Uani 1 1 d . . .
O4 O 0.1685(5) 0.1592(4) 0.7051(4) 0.0398(13) Uani 1 1 d . . .
O5 O 0.1129(6) 0.0496(4) 0.8383(4) 0.0481(15) 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
Ag1 N6 2.131(5) 2_566 ?
Ag1 N3 2.137(5) . ?
Br1 C1 1.989(6) . ?
Br2 C13 2.032(6) . ?
C1 C2 1.365(9) . ?
C1 C6 1.394(9) . ?
C2 C3 1.388(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.396(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(9) . ?
C4 N1 1.412(8) . ?
C5 C6 1.389(9) . ?
C5 H5A 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.219(7) . ?
C7 N1 1.354(8) . ?
C7 N2 1.392(8) . ?
C8 N2 1.382(8) . ?
C8 C12 1.396(9) . ?
C8 C9 1.399(8) . ?
C9 C10 1.363(9) . ?
C9 H9 0.9500 . ?
C10 N3 1.355(8) . ?
C10 H10 0.9500 . ?
C11 N3 1.338(8) . ?
C11 C12 1.384(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.380(9) . ?
C13 C14 1.381(9) . ?
C14 C15 1.399(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(9) . ?
C16 N4 1.408(8) . ?
C17 C18 1.395(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 O2 1.195(7) . ?
C19 N4 1.376(8) . ?
C19 N5 1.394(8) . ?
C20 C21 1.378(9) . ?
C20 N5 1.387(8) . ?
C20 C24 1.392(9) . ?
C21 C22 1.384(9) . ?
C21 H21 0.9500 . ?
C22 N6 1.361(8) . ?
C22 H22 0.9500 . ?
C23 N6 1.335(8) . ?
C23 C24 1.389(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 N8 1.142(9) . ?
C25 C26 1.446(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N1 H1 0.96(8) . ?
N2 H2 1.02(6) . ?
N4 H4 0.90(9) . ?
N5 H5 0.94(7) . ?
N6 Ag1 2.131(5) 2_566 ?
N7 O3 1.231(7) . ?
N7 O5 1.231(7) . ?
N7 O4 1.268(7) . ?

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
N6 Ag1 N3 177.89(19) 2_566 . ?
C2 C1 C6 122.0(6) . . ?
C2 C1 Br1 119.6(5) . . ?
C6 C1 Br1 118.3(5) . . ?
C1 C2 C3 120.1(6) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 C4 119.1(6) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 N1 117.4(5) . . ?
C3 C4 N1 122.9(6) . . ?
C4 C5 C6 121.7(6) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C5 C6 C1 117.3(6) . . ?
C5 C6 H6 121.4 . . ?
C1 C6 H6 121.4 . . ?
O1 C7 N1 124.8(6) . . ?
O1 C7 N2 123.7(6) . . ?
N1 C7 N2 111.5(5) . . ?
N2 C8 C12 117.8(6) . . ?
N2 C8 C9 125.6(5) . . ?
C12 C8 C9 116.6(6) . . ?
C10 C9 C8 119.6(6) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N3 C10 C9 124.1(6) . . ?
N3 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
N3 C11 C12 122.9(6) . . ?
N3 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C8 120.2(6) . . ?
C11 C12 H12 119.9 . . ?
C8 C12 H12 119.9 . . ?
C18 C13 C14 122.2(6) . . ?
C18 C13 Br2 119.9(5) . . ?
C14 C13 Br2 117.9(5) . . ?
C13 C14 C15 118.9(6) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 C15 C14 120.4(6) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.0(6) . . ?
C15 C16 N4 124.0(6) . . ?
C17 C16 N4 117.0(5) . . ?
C16 C17 C18 121.1(6) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C17 118.4(6) . . ?
C13 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
O2 C19 N4 125.3(6) . . ?
O2 C19 N5 124.5(6) . . ?
N4 C19 N5 110.2(5) . . ?
C21 C20 N5 124.7(6) . . ?
C21 C20 C24 117.9(6) . . ?
N5 C20 C24 117.4(6) . . ?
C20 C21 C22 119.0(6) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
N6 C22 C21 123.6(6) . . ?
N6 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
N6 C23 C24 122.6(6) . . ?
N6 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C23 C24 C20 120.0(6) . . ?
C23 C24 H24 120.0 . . ?
C20 C24 H24 120.0 . . ?
N8 C25 C26 179.1(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 N1 C4 128.5(5) . . ?
C7 N1 H1 112(4) . . ?
C4 N1 H1 119(4) . . ?
C8 N2 C7 126.2(5) . . ?
C8 N2 H2 116(3) . . ?
C7 N2 H2 118(3) . . ?
C11 N3 C10 116.6(5) . . ?
C11 N3 Ag1 122.6(4) . . ?
C10 N3 Ag1 120.8(4) . . ?
C19 N4 C16 126.6(5) . . ?
C19 N4 H4 118(6) . . ?
C16 N4 H4 115(6) . . ?
C20 N5 C19 125.9(6) . . ?
C20 N5 H5 120(4) . . ?
C19 N5 H5 113(4) . . ?
C23 N6 C22 116.9(6) . . ?
C23 N6 Ag1 124.1(4) . 2_566 ?
C22 N6 Ag1 118.9(4) . 2_566 ?
O3 N7 O5 121.8(6) . . ?
O3 N7 O4 118.4(6) . . ?
O5 N7 O4 119.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.447
_refine_diff_density_min         -2.203
_refine_diff_density_rms         0.267

# Attachment '8 ss br.i.cif'

data_ss_bromo:iodo
_database_code_depnum_ccdc_archive 'CCDC 692470'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.5(C48 H40 Ag2 Br2.92 I1.08 N12 O4), C2 H3 N, N O3'
_chemical_formula_sum            'C26 H23 Ag Br1.46 I0.54 N8 O5'
_chemical_formula_weight         820.58

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'
Br Br -0.2901 2.4595 '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'
I I -0.4742 1.8119 '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                   9.6987(7)
_cell_length_b                   12.4579(9)
_cell_length_c                   12.7686(9)
_cell_angle_alpha                84.0100(10)
_cell_angle_beta                 78.7800(10)
_cell_angle_gamma                71.0240(10)
_cell_volume                     1429.64(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             802
_exptl_absorpt_coefficient_mu    3.394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6128
_exptl_absorpt_correction_T_max  0.7278
_exptl_absorpt_process_details   'Bruker AXS SADABS program'

_exptl_special_details           
;
Sheldrick,G.M.,(2003),University of gottingen,Germany
;

_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            14734
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         25.86
_reflns_number_total             5491
_reflns_number_gt                4692
_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 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)+(0.0327P)²+0.0000P] 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         5491
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0670
_refine_ls_wR_factor_gt          0.0643
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.011
_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 0.23189(2) 0.694779(19) 0.672502(17) 0.02627(9) Uani 1 1 d . . .
Br1 Br 0.01062(3) 0.14469(2) -0.17332(2) 0.03386(12) Uani 0.822(3) 1 d P A 1
Br2 Br 0.48363(3) 1.26827(2) 1.49065(2) 0.02579(10) Uani 0.659(3) 1 d P B 1
I1 I 0.01062(3) 0.14469(2) -0.17332(2) 0.03386(12) Uani 0.178(3) 1 d P A 2
I2 I 0.48363(3) 1.26827(2) 1.49065(2) 0.02579(10) Uani 0.341(3) 1 d P . 2
C1 C -0.0069(3) 0.2510(2) -0.0667(2) 0.0243(7) Uani 1 1 d . . .
C2 C 0.1007(3) 0.2263(3) -0.0032(2) 0.0291(7) Uani 1 1 d . A .
H2A H 0.1837 0.1595 -0.0132 0.035 Uiso 1 1 calc R . .
C3 C 0.0862(3) 0.3001(2) 0.0752(2) 0.0264(7) Uani 1 1 d . . .
H3 H 0.1603 0.2844 0.1185 0.032 Uiso 1 1 calc R A .
C4 C -0.0361(3) 0.3968(2) 0.0908(2) 0.0205(6) Uani 1 1 d . A .
C5 C -0.1426(3) 0.4190(2) 0.0262(2) 0.0230(6) Uani 1 1 d . . .
H5A H -0.2261 0.4854 0.0363 0.028 Uiso 1 1 calc R A .
C6 C -0.1300(3) 0.3467(2) -0.0525(2) 0.0239(6) Uani 1 1 d . A .
H6A H -0.2040 0.3624 -0.0959 0.029 Uiso 1 1 calc R . .
C7 C 0.0330(3) 0.4779(2) 0.2349(2) 0.0216(6) Uani 1 1 d . A .
C8 C 0.0319(3) 0.5928(2) 0.3829(2) 0.0218(6) Uani 1 1 d . A .
C9 C 0.1818(3) 0.5514(2) 0.3887(2) 0.0239(6) Uani 1 1 d . . .
H9 H 0.2488 0.5008 0.3374 0.029 Uiso 1 1 calc R . .
C10 C 0.2318(3) 0.5844(2) 0.4695(2) 0.0256(7) Uani 1 1 d . . .
H10 H 0.3344 0.5547 0.4726 0.031 Uiso 1 1 calc R . .
C11 C 0.0007(3) 0.6986(2) 0.5364(2) 0.0249(7) Uani 1 1 d . . .
H11 H -0.0633 0.7512 0.5872 0.030 Uiso 1 1 calc R . .
C12 C -0.0587(3) 0.6702(2) 0.4587(2) 0.0247(7) Uani 1 1 d . . .
H12 H -0.1613 0.7030 0.4563 0.030 Uiso 1 1 calc R . .
C13 C 0.4337(3) 0.6604(2) 0.8407(2) 0.0255(7) Uani 1 1 d . . .
H13 H 0.4829 0.5894 0.8087 0.031 Uiso 1 1 calc R . .
C14 C 0.4880(3) 0.6863(2) 0.9232(2) 0.0250(7) Uani 1 1 d . . .
H14 H 0.5718 0.6332 0.9477 0.030 Uiso 1 1 calc R . .
C15 C 0.4195(3) 0.7908(2) 0.9708(2) 0.0223(6) Uani 1 1 d . . .
C16 C 0.2965(3) 0.8643(2) 0.9326(2) 0.0244(7) Uani 1 1 d . . .
H16 H 0.2458 0.9360 0.9629 0.029 Uiso 1 1 calc R . .
C17 C 0.2489(3) 0.8316(3) 0.8498(2) 0.0255(7) Uani 1 1 d . . .
H17 H 0.1650 0.8829 0.8240 0.031 Uiso 1 1 calc R . .
C18 C 0.4384(3) 0.9145(2) 1.1035(2) 0.0240(7) Uani 1 1 d . B .
C19 C 0.5006(3) 0.9911(2) 1.2545(2) 0.0220(6) Uani 1 1 d . B .
C20 C 0.6014(3) 0.9652(2) 1.3248(2) 0.0234(6) Uani 1 1 d . . .
H20 H 0.6733 0.8922 1.3251 0.028 Uiso 1 1 calc R . .
C21 C 0.5978(3) 1.0448(2) 1.3942(2) 0.0233(6) Uani 1 1 d . B .
H21 H 0.6672 1.0270 1.4416 0.028 Uiso 1 1 calc R . .
C22 C 0.4917(3) 1.1507(2) 1.3934(2) 0.0210(6) Uani 1 1 d . . .
C23 C 0.3913(3) 1.1771(2) 1.3247(2) 0.0248(7) Uani 1 1 d . B .
H23 H 0.3195 1.2503 1.3249 0.030 Uiso 1 1 calc R . .
C24 C 0.3942(3) 1.0981(2) 1.2554(2) 0.0241(6) Uani 1 1 d . . .
H24 H 0.3239 1.1165 1.2086 0.029 Uiso 1 1 calc R B .
C25 C 0.9326(4) 0.0068(3) 0.6413(3) 0.0332(8) Uani 1 1 d . . .
C26 C 0.8094(4) 0.1079(3) 0.6266(3) 0.0419(9) Uani 1 1 d . . .
H26A H 0.8266 0.1402 0.5537 0.063 Uiso 1 1 calc R . .
H26B H 0.8008 0.1641 0.6779 0.063 Uiso 1 1 calc R . .
H26C H 0.7177 0.0879 0.6383 0.063 Uiso 1 1 calc R . .
H1 H -0.134(4) 0.521(3) 0.175(2) 0.028(10) Uiso 1 1 d . . .
H2 H -0.121(3) 0.595(2) 0.309(2) 0.022(9) Uiso 1 1 d . . .
H5 H 0.537(3) 0.760(2) 1.083(2) 0.013(7) Uiso 1 1 d . . .
H6 H 0.568(4) 0.839(3) 1.201(3) 0.044(11) Uiso 1 1 d . . .
N1 N -0.0619(3) 0.4737(2) 0.1711(2) 0.0227(6) Uani 1 1 d . . .
N2 N -0.0324(3) 0.5634(2) 0.3071(2) 0.0252(6) Uani 1 1 d . . .
N3 N 0.1442(3) 0.6565(2) 0.54485(19) 0.0241(6) Uani 1 1 d . . .
N4 N 0.3147(3) 0.7306(2) 0.80314(18) 0.0243(6) Uani 1 1 d . . .
N5 N 0.4781(3) 0.8135(2) 1.0536(2) 0.0248(6) Uani 1 1 d . . .
N6 N 0.5125(3) 0.9054(2) 1.18667(19) 0.0243(6) Uani 1 1 d . . .
N7 N 0.5769(3) 0.6106(2) 0.2580(2) 0.0275(6) Uani 1 1 d . . .
N8 N 1.0293(3) -0.0717(2) 0.6509(2) 0.0468(8) Uani 1 1 d . . .
O1 O 0.1588(2) 0.41419(17) 0.23177(16) 0.0280(5) Uani 1 1 d . . .
O2 O 0.3477(2) 1.00151(17) 1.07696(16) 0.0312(5) Uani 1 1 d . . .
O3 O 0.6085(3) 0.54876(19) 0.33745(17) 0.0447(6) Uani 1 1 d . . .
O4 O 0.6675(2) 0.65921(17) 0.20676(18) 0.0372(6) Uani 1 1 d . . .
O5 O 0.4606(3) 0.6255(2) 0.2260(2) 0.0603(8) 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
Ag1 N4 2.130(2) . ?
Ag1 N3 2.139(2) . ?
Ag1 I2 3.2486(4) 2_677 ?
Br1 C1 1.943(3) . ?
Br2 C22 1.991(3) . ?
C1 C2 1.383(4) . ?
C1 C6 1.384(4) . ?
C2 C3 1.385(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 N1 1.408(4) . ?
C5 C6 1.379(4) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 O1 1.216(3) . ?
C7 N1 1.358(4) . ?
C7 N2 1.388(4) . ?
C8 N2 1.384(4) . ?
C8 C9 1.390(4) . ?
C8 C12 1.397(4) . ?
C9 C10 1.372(4) . ?
C9 H9 0.9500 . ?
C10 N3 1.349(4) . ?
C10 H10 0.9500 . ?
C11 N3 1.340(4) . ?
C11 C12 1.368(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N4 1.341(4) . ?
C13 C14 1.373(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(4) . ?
C14 H14 0.9500 . ?
C15 N5 1.386(4) . ?
C15 C16 1.387(4) . ?
C16 C17 1.377(4) . ?
C16 H16 0.9500 . ?
C17 N4 1.354(4) . ?
C17 H17 0.9500 . ?
C18 O2 1.217(3) . ?
C18 N6 1.370(4) . ?
C18 N5 1.376(4) . ?
C19 C20 1.392(4) . ?
C19 C24 1.395(4) . ?
C19 N6 1.406(4) . ?
C20 C21 1.386(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(4) . ?
C23 C24 1.381(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 N8 1.129(4) . ?
C25 C26 1.452(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N1 H1 0.75(3) . ?
N2 H2 0.82(3) . ?
N5 H5 0.83(3) . ?
N6 H6 0.85(3) . ?
N7 O5 1.225(3) . ?
N7 O3 1.233(3) . ?
N7 O4 1.268(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
N4 Ag1 N3 178.16(9) . . ?
N4 Ag1 I2 89.84(6) . 2_677 ?
N3 Ag1 I2 91.91(6) . 2_677 ?
C2 C1 C6 121.4(3) . . ?
C2 C1 Br1 119.1(2) . . ?
C6 C1 Br1 119.5(2) . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 N1 117.0(3) . . ?
C3 C4 N1 123.9(3) . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 H6A 120.7 . . ?
C1 C6 H6A 120.7 . . ?
O1 C7 N1 125.2(3) . . ?
O1 C7 N2 123.3(3) . . ?
N1 C7 N2 111.6(3) . . ?
N2 C8 C9 124.6(3) . . ?
N2 C8 C12 118.4(3) . . ?
C9 C8 C12 117.0(3) . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N3 C10 C9 124.1(3) . . ?
N3 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
N3 C11 C12 123.7(3) . . ?
N3 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C11 C12 C8 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C8 C12 H12 120.1 . . ?
N4 C13 C14 123.2(3) . . ?
N4 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N5 C15 C16 124.5(3) . . ?
N5 C15 C14 117.9(3) . . ?
C16 C15 C14 117.6(3) . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
N4 C17 C16 123.9(3) . . ?
N4 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
O2 C18 N6 124.0(3) . . ?
O2 C18 N5 124.0(3) . . ?
N6 C18 N5 112.0(3) . . ?
C20 C19 C24 119.3(3) . . ?
C20 C19 N6 116.9(3) . . ?
C24 C19 N6 123.8(3) . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 119.0(3) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 Br2 118.8(2) . . ?
C21 C22 Br2 120.4(2) . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 119.7(3) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
N8 C25 C26 178.7(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 N1 C4 127.7(3) . . ?
C7 N1 H1 116(2) . . ?
C4 N1 H1 116(2) . . ?
C8 N2 C7 127.2(3) . . ?
C8 N2 H2 117(2) . . ?
C7 N2 H2 116(2) . . ?
C11 N3 C10 116.2(3) . . ?
C11 N3 Ag1 122.9(2) . . ?
C10 N3 Ag1 120.9(2) . . ?
C13 N4 C17 116.6(3) . . ?
C13 N4 Ag1 124.0(2) . . ?
C17 N4 Ag1 119.3(2) . . ?
C18 N5 C15 127.3(3) . . ?
C18 N5 H5 113.5(19) . . ?
C15 N5 H5 118.8(19) . . ?
C18 N6 C19 127.6(3) . . ?
C18 N6 H6 115(2) . . ?
C19 N6 H6 117(2) . . ?
O5 N7 O3 121.9(3) . . ?
O5 N7 O4 118.6(3) . . ?
O3 N7 O4 119.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.86
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.087

# Attachment '9 ss br.i.cif'

data_an923_m_ss_bromo:iodo
_database_code_depnum_ccdc_archive 'CCDC 692471'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.5(C48 H40 Ag2 Br3.88 I0.12 N12 O4), C2 H3 N, N O3'
_chemical_formula_sum            'C26 H23 Ag Br1.94 I0.06 N8 O5'
_chemical_formula_weight         798.02

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'
Br Br -0.2901 2.4595 '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'
I I -0.4742 1.8119 '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                   9.5811(9)
_cell_length_b                   12.3598(12)
_cell_length_c                   12.8807(13)
_cell_angle_alpha                84.463(2)
_cell_angle_beta                 79.304(2)
_cell_angle_gamma                71.599(2)
_cell_volume                     1421.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5475
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      26.05

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             802
_exptl_absorpt_coefficient_mu    3.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5484
_exptl_absorpt_correction_T_max  0.7718
_exptl_absorpt_process_details   'Bruker AXS SADABS program'

_exptl_special_details           
;
Sheldrick,G.M.,(2003),University of gottingen,Germany
;

_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            14887
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         26.07
_reflns_number_total             5581
_reflns_number_gt                4697
_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 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)+(0.0343P)²+0.0000P] 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         5581
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0701
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
Ag1 Ag 0.26886(2) 0.804150(19) 0.326418(17) 0.02476(8) Uani 1 1 d . . .
Br1 Br 0.48652(4) 1.35383(3) 1.17488(3) 0.03255(10) Uani 1 1 d . . .
Br2 Br 0.01481(3) 0.23291(2) -0.49272(2) 0.02448(11) Uani 0.937(2) 1 d P A 1
I2 I 0.01481(3) 0.23291(2) -0.49272(2) 0.02448(11) Uani 0.063(2) 1 d P . 1
C1 C 0.5057(3) 1.2500(2) 1.0687(2) 0.0234(6) Uani 1 1 d . . .
C2 C 0.6304(3) 1.1548(2) 1.0538(2) 0.0235(6) Uani 1 1 d . . .
H2 H 0.7052 1.1396 1.0971 0.028 Uiso 1 1 calc R . .
C3 C 0.6439(3) 1.0822(2) 0.9748(2) 0.0214(6) Uani 1 1 d . . .
H3 H 0.7284 1.0162 0.9643 0.026 Uiso 1 1 calc R . .
C4 C 0.5363(3) 1.1042(2) 0.9107(2) 0.0205(6) Uani 1 1 d . . .
C5 C 0.4123(3) 1.2005(2) 0.9261(2) 0.0253(7) Uani 1 1 d . . .
H5 H 0.3380 1.2163 0.8823 0.030 Uiso 1 1 calc R . .
C6 C 0.3972(3) 1.2734(2) 1.0055(2) 0.0266(7) Uani 1 1 d . . .
H6 H 0.3126 1.3392 1.0165 0.032 Uiso 1 1 calc R . .
C7 C 0.4675(3) 1.0226(2) 0.7653(2) 0.0209(6) Uani 1 1 d . . .
C8 C 0.4690(3) 0.9073(2) 0.6174(2) 0.0196(6) Uani 1 1 d . . .
C9 C 0.5599(3) 0.8294(2) 0.5429(2) 0.0230(6) Uani 1 1 d . . .
H9 H 0.6629 0.7958 0.5466 0.028 Uiso 1 1 calc R . .
C10 C 0.5000(3) 0.8014(2) 0.4643(2) 0.0242(6) Uani 1 1 d . . .
H10 H 0.5645 0.7488 0.4141 0.029 Uiso 1 1 calc R . .
C11 C 0.2675(3) 0.9169(2) 0.5287(2) 0.0244(7) Uani 1 1 d . . .
H11 H 0.1644 0.9471 0.5244 0.029 Uiso 1 1 calc R . .
C12 C 0.3174(3) 0.9499(2) 0.6101(2) 0.0223(6) Uani 1 1 d . . .
H12 H 0.2500 1.0009 0.6605 0.027 Uiso 1 1 calc R . .
C13 C 0.2520(3) 0.6667(3) 0.1487(2) 0.0248(7) Uani 1 1 d . . .
H13 H 0.3375 0.6160 0.1737 0.030 Uiso 1 1 calc R . .
C14 C 0.2043(3) 0.6334(2) 0.0659(2) 0.0229(6) Uani 1 1 d . . .
H14 H 0.2551 0.5614 0.0357 0.028 Uiso 1 1 calc R . .
C15 C 0.0802(3) 0.7075(2) 0.0275(2) 0.0217(6) Uani 1 1 d . . .
C16 C 0.0111(3) 0.8112(2) 0.0759(2) 0.0238(6) Uani 1 1 d . . .
H16 H -0.0732 0.8643 0.0513 0.029 Uiso 1 1 calc R . .
C17 C 0.0647(3) 0.8369(2) 0.1592(2) 0.0235(6) Uani 1 1 d . . .
H17 H 0.0143 0.9076 0.1919 0.028 Uiso 1 1 calc R . .
C18 C 0.0621(3) 0.5828(2) -0.1064(2) 0.0212(6) Uani 1 1 d . A .
C19 C -0.0010(3) 0.5066(2) -0.2577(2) 0.0206(6) Uani 1 1 d . A .
C20 C 0.1056(3) 0.3996(2) -0.2586(2) 0.0232(6) Uani 1 1 d . . .
H20 H 0.1757 0.3811 -0.2113 0.028 Uiso 1 1 calc R . .
C21 C 0.1091(3) 0.3198(2) -0.3288(2) 0.0232(6) Uani 1 1 d . A .
H21 H 0.1813 0.2466 -0.3293 0.028 Uiso 1 1 calc R . .
C22 C 0.0079(3) 0.3471(2) -0.3978(2) 0.0215(6) Uani 1 1 d . . .
C23 C -0.0986(3) 0.4528(2) -0.3983(2) 0.0232(6) Uani 1 1 d . A .
H23 H -0.1682 0.4707 -0.4460 0.028 Uiso 1 1 calc R . .
C24 C -0.1025(3) 0.5324(2) -0.3282(2) 0.0235(6) Uani 1 1 d . . .
H24 H -0.1752 0.6055 -0.3281 0.028 Uiso 1 1 calc R A .
C25 C 0.5685(4) 0.4912(3) 0.3591(3) 0.0320(7) Uani 1 1 d . . .
C26 C 0.6900(4) 0.3894(3) 0.3735(3) 0.0385(8) Uani 1 1 d . . .
H26A H 0.6781 0.3621 0.4477 0.058 Uiso 1 1 calc R . .
H26B H 0.7848 0.4067 0.3545 0.058 Uiso 1 1 calc R . .
H26C H 0.6896 0.3302 0.3282 0.058 Uiso 1 1 calc R . .
H1A H 0.633(3) 0.981(2) 0.827(2) 0.015(8) Uiso 1 1 d . . .
H2A H 0.622(3) 0.906(3) 0.697(2) 0.024(9) Uiso 1 1 d . . .
H5A H -0.035(3) 0.739(2) -0.085(2) 0.017(8) Uiso 1 1 d . . .
H6A H -0.071(3) 0.655(3) -0.199(2) 0.026(9) Uiso 1 1 d . . .
N1 N 0.5624(3) 1.0276(2) 0.8304(2) 0.0218(6) Uani 1 1 d . . .
N2 N 0.5327(3) 0.9364(2) 0.6943(2) 0.0237(6) Uani 1 1 d . . .
N3 N 0.3557(3) 0.8441(2) 0.45420(18) 0.0226(5) Uani 1 1 d . . .
N4 N 0.1848(3) 0.7670(2) 0.19650(18) 0.0234(5) Uani 1 1 d . . .
N5 N 0.0223(3) 0.6843(2) -0.05601(19) 0.0231(6) Uani 1 1 d . . .
N6 N -0.0131(3) 0.5922(2) -0.18948(19) 0.0235(6) Uani 1 1 d . . .
N7 N 0.0747(3) 0.1104(2) 0.2577(2) 0.0268(6) Uani 1 1 d . . .
N8 N 0.4720(3) 0.5713(3) 0.3488(2) 0.0462(8) Uani 1 1 d . . .
O1 O 0.3409(2) 1.08638(17) 0.76788(16) 0.0274(5) Uani 1 1 d . . .
O2 O 0.1522(2) 0.49550(17) -0.07951(16) 0.0310(5) Uani 1 1 d . . .
O3 O -0.0424(3) 0.1254(2) 0.2248(2) 0.0604(8) Uani 1 1 d . . .
O4 O 0.1671(2) 0.16005(17) 0.20827(19) 0.0361(6) Uani 1 1 d . . .
O5 O 0.1052(3) 0.04839(19) 0.33609(17) 0.0432(6) 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
Ag1 N4 2.131(2) . ?
Ag1 N3 2.137(2) . ?
Ag1 I2 3.2589(4) 2_565 ?
Br1 C1 1.910(3) . ?
Br2 C22 1.932(3) . ?
C1 C6 1.380(4) . ?
C1 C2 1.386(4) . ?
C2 C3 1.382(4) . ?
C3 C4 1.384(4) . ?
C4 C5 1.391(4) . ?
C4 N1 1.404(4) . ?
C5 C6 1.386(4) . ?
C7 O1 1.216(3) . ?
C7 N1 1.365(4) . ?
C7 N2 1.385(4) . ?
C8 N2 1.384(4) . ?
C8 C9 1.395(4) . ?
C8 C12 1.398(4) . ?
C9 C10 1.372(4) . ?
C10 N3 1.342(4) . ?
C11 N3 1.352(4) . ?
C11 C12 1.374(4) . ?
C13 N4 1.351(4) . ?
C13 C14 1.378(4) . ?
C14 C15 1.394(4) . ?
C15 N5 1.389(4) . ?
C15 C16 1.391(4) . ?
C16 C17 1.375(4) . ?
C17 N4 1.341(4) . ?
C18 O2 1.217(3) . ?
C18 N6 1.374(4) . ?
C18 N5 1.380(4) . ?
C19 C20 1.392(4) . ?
C19 C24 1.396(4) . ?
C19 N6 1.403(4) . ?
C20 C21 1.389(4) . ?
C21 C22 1.379(4) . ?
C22 C23 1.381(4) . ?
C23 C24 1.387(4) . ?
C25 N8 1.137(4) . ?
C25 C26 1.444(5) . ?
N7 O3 1.226(3) . ?
N7 O5 1.230(3) . ?
N7 O4 1.274(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
N4 Ag1 N3 178.61(9) . . ?
N4 Ag1 I2 91.41(6) . 2_565 ?
N3 Ag1 I2 89.79(6) . 2_565 ?
C6 C1 C2 121.1(3) . . ?
C6 C1 Br1 119.2(2) . . ?
C2 C1 Br1 119.6(2) . . ?
C3 C2 C1 118.7(3) . . ?
C2 C3 C4 121.0(3) . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 N1 116.8(2) . . ?
C5 C4 N1 123.6(3) . . ?
C6 C5 C4 119.8(3) . . ?
C1 C6 C5 119.7(3) . . ?
O1 C7 N1 124.6(3) . . ?
O1 C7 N2 123.4(3) . . ?
N1 C7 N2 112.0(3) . . ?
N2 C8 C9 118.6(3) . . ?
N2 C8 C12 124.1(3) . . ?
C9 C8 C12 117.2(3) . . ?
C10 C9 C8 119.7(3) . . ?
N3 C10 C9 123.8(3) . . ?
N3 C11 C12 124.3(3) . . ?
C11 C12 C8 118.9(3) . . ?
N4 C13 C14 124.1(3) . . ?
C13 C14 C15 118.6(3) . . ?
N5 C15 C16 118.4(3) . . ?
N5 C15 C14 124.1(3) . . ?
C16 C15 C14 117.6(3) . . ?
C17 C16 C15 120.0(3) . . ?
N4 C17 C16 123.1(3) . . ?
O2 C18 N6 124.4(3) . . ?
O2 C18 N5 123.7(3) . . ?
N6 C18 N5 111.9(2) . . ?
C20 C19 C24 119.3(3) . . ?
C20 C19 N6 123.8(3) . . ?
C24 C19 N6 117.0(2) . . ?
C21 C20 C19 119.9(3) . . ?
C22 C21 C20 120.0(3) . . ?
C21 C22 C23 121.1(3) . . ?
C21 C22 Br2 118.6(2) . . ?
C23 C22 Br2 120.2(2) . . ?
C22 C23 C24 119.0(3) . . ?
C23 C24 C19 120.8(3) . . ?
N8 C25 C26 179.2(4) . . ?
C7 N1 C4 128.1(3) . . ?
C8 N2 C7 127.4(3) . . ?
C10 N3 C11 116.0(2) . . ?
C10 N3 Ag1 122.61(19) . . ?
C11 N3 Ag1 121.34(19) . . ?
C17 N4 C13 116.6(3) . . ?
C17 N4 Ag1 123.8(2) . . ?
C13 N4 Ag1 119.6(2) . . ?
C18 N5 C15 127.6(3) . . ?
C18 N6 C19 127.5(2) . . ?
O3 N7 O5 121.7(3) . . ?
O3 N7 O4 118.7(3) . . ?
O5 N7 O4 119.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.07
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.088


