# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
'Rui-Li Sang'
;
^a^ State Key Laboratory of Structural Chemistry
Fujian Institute of Research on the Structure of Matter
Chinese Academy of Science
Fuzhou, Fujian 350002
P. R. China
^b^ Graduate School of the Chinese Academy of Sciences
Beijin, 100039
P. R. China
;
'Li Xu'
;
State Key Laboratory of Structural Chemistry
Fujian Institute of Research on the Structure of Matter
Chinese Academy of Science
Fuzhou, Fujian 350002
P. R. China
;
_publ_contact_author_address     
;
State Key Laboratory of Structural Chemistry
Fujian Institute of Research on the Structure of Matter
Chinese Academy of Science
Fuzhou, Fujian 350002
P. R. China
;
_publ_contact_author_email       xli@fjirsm.ac.cn
_publ_contact_author_fax         '0086 591 8370 5045'
_publ_contact_author_phone       '0086 591 8370 5045'
#TrackingRef 'cif-645476.cif'

#==========================================================================

# SUBMISSION DETAILS

_publ_contact_author_name        'Prof Li Xu'

#==========================================================================
# TITLE AND AUTHOR LIST

_publ_section_title              
;
Reversible Formation of Regular Pentagonal
Dodecahedral (H2O)20 in 2-D Metal-Organic Framework
;

data_Agpra2biim163k
_database_code_depnum_ccdc_archive 'CCDC 645476'
_publ_section_title_footnote     
;
?
;

#==========================================================================
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Ag2Pra2biim)5.33H2O
_chemical_melting_point          ?
_chemical_formula_moiety         '(C12 H12 Ag2 N4 O4), 5.33(H2 O)'
_chemical_formula_sum            'C12 H22.67 Ag2 N4 O9.33'
_chemical_formula_weight         588.08

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           Hexagonal
_symmetry_space_group_name_H-M   R-3
_symmetry_space_group_name_Hall  '-R 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   20.1966(6)
_cell_length_b                   20.1966(6)
_cell_length_c                   25.1389(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8880.4(6)
_cell_formula_units_Z            18
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8185
_cell_measurement_theta_min      2.0283
_cell_measurement_theta_max      27.4797

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2800
_exptl_crystal_size_mid          0.2400
_exptl_crystal_size_min          0.1000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5244
_exptl_absorpt_coefficient_mu    2.038
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8551
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
????
;

_diffrn_ambient_temperature      163.1500
_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  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10123
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         27.31
_reflns_number_total             4340
_reflns_number_gt                3689
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4340
_refine_ls_number_parameters     291
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0536
_refine_ls_wR_factor_gt          0.0509
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.004
_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 0.685270(9) 0.441350(10) 0.610266(7) 0.02328(6) Uani 1 1 d . . .
Ag2 Ag 0.732484(9) 0.593607(10) 0.662886(7) 0.02505(6) Uani 1 1 d . . .
O1 O 0.25333(10) 0.51790(10) 0.54505(7) 0.0315(4) Uani 1 1 d D . .
H1 H 0.2371(18) 0.4803(15) 0.5198(11) 0.056(10) Uiso 1 1 d D . .
H2 H 0.2097(19) 0.512(3) 0.5619(18) 0.112(16) Uiso 1 1 d D . .
O2 O 0.35761(12) 0.50355(12) 0.61256(8) 0.0445(5) Uani 1 1 d D . .
H3 H 0.326(3) 0.508(3) 0.5875(18) 0.14(2) Uiso 1 1 d D . .
H4 H 0.339(3) 0.510(3) 0.6462(13) 0.14(2) Uiso 1 1 d D . .
O3 O 0.49797(12) 0.63523(12) 0.61709(8) 0.0404(4) Uani 1 1 d D . .
H5 H 0.4465(16) 0.594(2) 0.614(2) 0.16(2) Uiso 1 1 d D . .
H6 H 0.529(3) 0.613(3) 0.624(3) 0.14(2) Uiso 1 1 d D . .
O4 O 0.3333 0.6667 0.49972(14) 0.0374(7) Uani 1 3 d SD . .
H7 H 0.301(2) 0.6167(14) 0.5116(19) 0.058(15) Uiso 0.67 1 d PD . .
O5 O 0.33513(10) 0.36946(10) 0.44415(7) 0.0323(4) Uani 1 1 d D . .
H8 H 0.363(2) 0.397(2) 0.4147(12) 0.100(15) Uiso 1 1 d D . .
H9 H 0.3063(19) 0.393(2) 0.4501(16) 0.081(13) Uiso 1 1 d D . .
O6 O 0.63691(12) 0.45330(13) 0.81642(9) 0.0488(5) Uani 1 1 d D . .
H10 H 0.6022(16) 0.4043(12) 0.8245(14) 0.058(10) Uiso 1 1 d D . .
H11 H 0.621(3) 0.454(3) 0.7823(12) 0.15(2) Uiso 1 1 d D . .
O7 O 0.83587(8) 0.64087(9) 0.61234(6) 0.0236(3) Uani 1 1 d . . .
O8 O 0.77414(9) 0.57932(10) 0.53893(7) 0.0349(4) Uani 1 1 d . . .
O9 O 0.58845(13) 0.56853(13) 0.65247(9) 0.0583(6) Uani 1 1 d . . .
O10 O 0.62973(10) 0.52524(12) 0.71773(9) 0.0478(5) Uani 1 1 d . . .
N1 N 0.58427(10) 0.42178(10) 0.57018(7) 0.0191(4) Uani 1 1 d . . .
N2 N 0.46098(9) 0.38234(10) 0.55854(7) 0.0170(4) Uani 1 1 d . . .
N3 N 0.77914(10) 0.46973(10) 0.66273(7) 0.0191(4) Uani 1 1 d . . .
N4 N 0.46799(9) 0.36838(10) 0.68784(7) 0.0176(4) Uani 1 1 d . . .
C1 C 0.51499(11) 0.38587(11) 0.59299(8) 0.0154(4) Uani 1 1 d . . .
C2 C 0.49784(13) 0.41667(12) 0.51205(9) 0.0206(4) Uani 1 1 d . . .
H2A H 0.4754 0.4222 0.4813 0.025 Uiso 1 1 calc R . .
C3 C 0.57335(13) 0.44100(12) 0.51934(9) 0.0230(5) Uani 1 1 d . . .
H3A H 0.6116 0.4665 0.4942 0.028 Uiso 1 1 calc R . .
C4 C 0.50308(11) 0.35433(11) 0.64697(8) 0.0162(4) Uani 1 1 d . . .
C5 C 0.44281(13) 0.42554(13) 0.68985(9) 0.0226(5) Uani 1 1 d . . .
H5A H 0.3928 0.4031 0.7064 0.027 Uiso 1 1 calc R . .
H5B H 0.4386 0.4407 0.6540 0.027 Uiso 1 1 calc R . .
C6 C 0.78304(13) 0.48840(13) 0.71589(9) 0.0239(5) Uani 1 1 d . . .
H6A H 0.7412 0.4765 0.7375 0.029 Uiso 1 1 calc R . .
C7 C 0.34650(12) 0.25885(12) 0.53659(9) 0.0208(4) Uani 1 1 d . . .
H7A H 0.3618 0.2668 0.4995 0.025 Uiso 1 1 calc R . .
H7B H 0.2911 0.2308 0.5380 0.025 Uiso 1 1 calc R . .
C8 C 0.37675(11) 0.33629(12) 0.56413(9) 0.0184(4) Uani 1 1 d . . .
H8A H 0.3534 0.3635 0.5484 0.022 Uiso 1 1 calc R . .
H8B H 0.3632 0.3285 0.6015 0.022 Uiso 1 1 calc R . .
C9 C 0.83422(12) 0.62229(11) 0.56371(8) 0.0183(4) Uani 1 1 d . . .
C10 C 0.50007(12) 0.49640(12) 0.72173(9) 0.0235(5) Uani 1 1 d . . .
H11A H 0.4823 0.5330 0.7232 0.028 Uiso 1 1 calc R . .
H11B H 0.5034 0.4815 0.7579 0.028 Uiso 1 1 calc R . .
C11 C 0.57857(15) 0.53315(14) 0.69576(12) 0.0352(6) Uani 1 1 d . . .
C12 C 0.47323(13) 0.33052(12) 0.73188(8) 0.0220(4) Uani 1 1 d . . .
H13A H 0.4543 0.3297 0.7657 0.026 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.01297(9) 0.02690(10) 0.02850(10) -0.00019(7) -0.00210(6) 0.00887(7)
Ag2 0.01487(9) 0.02708(10) 0.02783(10) -0.00490(7) 0.00212(6) 0.00644(7)
O1 0.0320(10) 0.0322(10) 0.0295(9) -0.0049(8) -0.0031(8) 0.0155(8)
O2 0.0373(11) 0.0502(12) 0.0398(11) 0.0080(10) -0.0036(9) 0.0174(10)
O3 0.0374(11) 0.0395(11) 0.0428(11) 0.0015(9) -0.0042(9) 0.0180(10)
O4 0.0308(11) 0.0308(11) 0.051(2) 0.000 0.000 0.0154(5)
O5 0.0370(10) 0.0345(10) 0.0295(9) 0.0057(8) -0.0020(8) 0.0210(9)
O6 0.0435(12) 0.0485(13) 0.0412(12) -0.0070(10) -0.0062(10) 0.0131(11)
O7 0.0183(8) 0.0260(8) 0.0218(8) -0.0040(6) 0.0023(6) 0.0076(7)
O8 0.0235(9) 0.0453(11) 0.0317(9) -0.0149(8) -0.0035(7) 0.0141(8)
O9 0.0604(14) 0.0512(13) 0.0584(14) 0.0219(11) 0.0432(12) 0.0241(12)
O10 0.0216(9) 0.0449(12) 0.0683(15) -0.0052(10) 0.0061(9) 0.0102(9)
N1 0.0150(9) 0.0189(9) 0.0230(9) -0.0006(7) 0.0011(7) 0.0083(7)
N2 0.0144(8) 0.0170(9) 0.0209(9) 0.0009(7) -0.0005(7) 0.0089(7)
N3 0.0148(9) 0.0207(9) 0.0207(9) 0.0038(7) 0.0013(7) 0.0080(7)
N4 0.0158(8) 0.0158(9) 0.0211(9) -0.0001(7) 0.0015(7) 0.0079(7)
C1 0.0146(10) 0.0152(10) 0.0181(10) -0.0033(8) -0.0026(8) 0.0087(8)
C2 0.0232(11) 0.0184(10) 0.0198(10) 0.0012(8) -0.0040(9) 0.0101(9)
C3 0.0252(11) 0.0198(11) 0.0209(11) 0.0016(8) 0.0036(9) 0.0089(9)
C4 0.0143(10) 0.0148(10) 0.0194(10) -0.0034(8) -0.0027(8) 0.0072(8)
C5 0.0200(11) 0.0221(11) 0.0289(12) -0.0016(9) 0.0030(9) 0.0129(9)
C6 0.0226(11) 0.0302(12) 0.0228(11) 0.0063(9) 0.0053(9) 0.0162(10)
C7 0.0169(10) 0.0181(10) 0.0237(11) 0.0006(8) -0.0029(8) 0.0060(9)
C8 0.0134(10) 0.0189(10) 0.0227(10) 0.0013(8) -0.0029(8) 0.0080(8)
C9 0.0197(10) 0.0158(10) 0.0219(10) 0.0007(8) 0.0014(8) 0.0107(9)
C10 0.0212(11) 0.0177(11) 0.0310(12) -0.0025(9) 0.0108(9) 0.0093(9)
C11 0.0276(13) 0.0193(12) 0.0508(17) -0.0134(11) 0.0142(12) 0.0057(10)
C12 0.0260(12) 0.0199(11) 0.0181(10) 0.0001(8) -0.0001(9) 0.0099(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.1275(18) . ?
Ag1 N3 2.1392(18) . ?
Ag1 Ag2 3.0303(3) . ?
Ag2 O7 2.2120(15) . ?
Ag2 O10 2.291(2) . ?
Ag2 O7 2.4696(15) 13_666 ?
O1 H1 0.917(18) . ?
O1 H2 0.932(19) . ?
O2 H3 0.94(2) . ?
O2 H4 0.96(2) . ?
O3 H5 0.96(2) . ?
O3 H6 0.95(2) . ?
O4 H7 0.935(19) . ?
O5 H8 0.925(19) . ?
O5 H9 0.932(19) . ?
O6 H10 0.904(18) . ?
O6 H11 0.92(2) . ?
O7 C9 1.274(3) . ?
O7 Ag2 2.4696(15) 13_666 ?
O8 C9 1.249(3) . ?
O9 C11 1.262(4) . ?
O10 C11 1.250(4) . ?
N1 C1 1.341(3) . ?
N1 C3 1.385(3) . ?
N2 C1 1.367(3) . ?
N2 C2 1.373(3) . ?
N2 C8 1.482(3) . ?
N3 C4 1.334(3) 3_665 ?
N3 C6 1.380(3) . ?
N4 C4 1.356(3) . ?
N4 C12 1.379(3) . ?
N4 C5 1.477(3) . ?
C1 C4 1.467(3) . ?
C2 C3 1.361(3) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 N3 1.334(3) 2_655 ?
C5 C10 1.540(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C12 1.360(3) 3_665 ?
C6 H6A 0.9300 . ?
C7 C8 1.531(3) . ?
C7 C9 1.535(3) 2_655 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C7 1.535(3) 3_665 ?
C10 C11 1.521(3) . ?
C10 H11A 0.9700 . ?
C10 H11B 0.9700 . ?
C12 C6 1.360(3) 2_655 ?
C12 H13A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N3 168.76(7) . . ?
N1 Ag1 Ag2 100.45(5) . . ?
N3 Ag1 Ag2 70.84(5) . . ?
O7 Ag2 O10 168.81(7) . . ?
O7 Ag2 O7 77.71(6) . 13_666 ?
O10 Ag2 O7 104.54(6) . 13_666 ?
O7 Ag2 Ag1 86.41(4) . . ?
O10 Ag2 Ag1 85.44(5) . . ?
O7 Ag2 Ag1 142.80(4) 13_666 . ?
H1 O1 H2 107(4) . . ?
H3 O2 H4 104(5) . . ?
H5 O3 H6 106(4) . . ?
H8 O5 H9 99(4) . . ?
H10 O6 H11 98(4) . . ?
C9 O7 Ag2 122.95(13) . . ?
C9 O7 Ag2 134.24(13) . 13_666 ?
Ag2 O7 Ag2 102.29(6) . 13_666 ?
C11 O10 Ag2 102.40(18) . . ?
C1 N1 C3 106.07(17) . . ?
C1 N1 Ag1 122.83(14) . . ?
C3 N1 Ag1 131.10(14) . . ?
C1 N2 C2 107.22(17) . . ?
C1 N2 C8 127.48(17) . . ?
C2 N2 C8 124.06(17) . . ?
C4 N3 C6 105.89(17) 3_665 . ?
C4 N3 Ag1 124.47(14) 3_665 . ?
C6 N3 Ag1 126.31(14) . . ?
C4 N4 C12 107.41(17) . . ?
C4 N4 C5 127.57(18) . . ?
C12 N4 C5 123.90(18) . . ?
N1 C1 N2 110.30(18) . . ?
N1 C1 C4 122.06(18) . . ?
N2 C1 C4 127.61(18) . . ?
C3 C2 N2 107.13(18) . . ?
C3 C2 H2A 126.4 . . ?
N2 C2 H2A 126.4 . . ?
C2 C3 N1 109.27(19) . . ?
C2 C3 H3A 125.4 . . ?
N1 C3 H3A 125.4 . . ?
N3 C4 N4 110.67(18) 2_655 . ?
N3 C4 C1 122.42(18) 2_655 . ?
N4 C4 C1 126.83(18) . . ?
N4 C5 C10 110.61(18) . . ?
N4 C5 H5A 109.5 . . ?
C10 C5 H5A 109.5 . . ?
N4 C5 H5B 109.5 . . ?
C10 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C12 C6 N3 109.75(19) 3_665 . ?
C12 C6 H6A 125.1 3_665 . ?
N3 C6 H6A 125.1 . . ?
C8 C7 C9 110.64(17) . 2_655 ?
C8 C7 H7A 109.5 . . ?
C9 C7 H7A 109.5 2_655 . ?
C8 C7 H7B 109.5 . . ?
C9 C7 H7B 109.5 2_655 . ?
H7A C7 H7B 108.1 . . ?
N2 C8 C7 110.18(17) . . ?
N2 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
N2 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
O8 C9 O7 123.79(19) . . ?
O8 C9 C7 120.39(19) . 3_665 ?
O7 C9 C7 115.77(18) . 3_665 ?
C11 C10 C5 110.19(18) . . ?
C11 C10 H11A 109.6 . . ?
C5 C10 H11A 109.6 . . ?
C11 C10 H11B 109.6 . . ?
C5 C10 H11B 109.6 . . ?
H11A C10 H11B 108.1 . . ?
O10 C11 O9 123.1(2) . . ?
O10 C11 C10 118.3(3) . . ?
O9 C11 C10 118.5(3) . . ?
C6 C12 N4 106.28(19) 2_655 . ?
C6 C12 H13A 126.9 2_655 . ?
N4 C12 H13A 126.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ag1 Ag2 O7 -115.98(6) . . . . ?
N3 Ag1 Ag2 O7 71.39(6) . . . . ?
N1 Ag1 Ag2 O10 71.69(8) . . . . ?
N3 Ag1 Ag2 O10 -100.95(7) . . . . ?
N1 Ag1 Ag2 O7 179.85(8) . . . 13_666 ?
N3 Ag1 Ag2 O7 7.21(8) . . . 13_666 ?
O10 Ag2 O7 C9 84.3(4) . . . . ?
O7 Ag2 O7 C9 -172.86(19) 13_666 . . . ?
Ag1 Ag2 O7 C9 40.99(15) . . . . ?
O10 Ag2 O7 Ag2 -102.9(3) . . . 13_666 ?
O7 Ag2 O7 Ag2 0.0 13_666 . . 13_666 ?
Ag1 Ag2 O7 Ag2 -146.15(5) . . . 13_666 ?
O7 Ag2 O10 C11 -138.8(3) . . . . ?
O7 Ag2 O10 C11 120.92(16) 13_666 . . . ?
Ag1 Ag2 O10 C11 -95.49(16) . . . . ?
N3 Ag1 N1 C1 -50.1(4) . . . . ?
Ag2 Ag1 N1 C1 -88.45(15) . . . . ?
N3 Ag1 N1 C3 129.4(3) . . . . ?
Ag2 Ag1 N1 C3 90.97(18) . . . . ?
N1 Ag1 N3 C4 -143.1(3) . . . 3_665 ?
Ag2 Ag1 N3 C4 -102.83(17) . . . 3_665 ?
N1 Ag1 N3 C6 13.3(5) . . . . ?
Ag2 Ag1 N3 C6 53.61(17) . . . . ?
C3 N1 C1 N2 -0.5(2) . . . . ?
Ag1 N1 C1 N2 179.05(12) . . . . ?
C3 N1 C1 C4 177.86(18) . . . . ?
Ag1 N1 C1 C4 -2.6(3) . . . . ?
C2 N2 C1 N1 0.7(2) . . . . ?
C8 N2 C1 N1 168.28(18) . . . . ?
C2 N2 C1 C4 -177.52(19) . . . . ?
C8 N2 C1 C4 -10.0(3) . . . . ?
C1 N2 C2 C3 -0.6(2) . . . . ?
C8 N2 C2 C3 -168.74(18) . . . . ?
N2 C2 C3 N1 0.4(2) . . . . ?
C1 N1 C3 C2 0.1(2) . . . . ?
Ag1 N1 C3 C2 -179.41(15) . . . . ?
C12 N4 C4 N3 0.1(2) . . . 2_655 ?
C5 N4 C4 N3 168.18(19) . . . 2_655 ?
C12 N4 C4 C1 -176.71(19) . . . . ?
C5 N4 C4 C1 -8.6(3) . . . . ?
N1 C1 C4 N3 -49.7(3) . . . 2_655 ?
N2 C1 C4 N3 128.3(2) . . . 2_655 ?
N1 C1 C4 N4 126.7(2) . . . . ?
N2 C1 C4 N4 -55.2(3) . . . . ?
C4 N4 C5 C10 -101.3(2) . . . . ?
C12 N4 C5 C10 64.9(3) . . . . ?
C4 N3 C6 C12 0.1(2) 3_665 . . 3_665 ?
Ag1 N3 C6 C12 -159.86(15) . . . 3_665 ?
C1 N2 C8 C7 -92.3(2) . . . . ?
C2 N2 C8 C7 73.3(2) . . . . ?
C9 C7 C8 N2 63.7(2) 2_655 . . . ?
Ag2 O7 C9 O8 4.3(3) . . . . ?
Ag2 O7 C9 O8 -165.98(16) 13_666 . . . ?
Ag2 O7 C9 C7 -173.22(12) . . . 3_665 ?
Ag2 O7 C9 C7 16.5(3) 13_666 . . 3_665 ?
N4 C5 C10 C11 60.2(3) . . . . ?
Ag2 O10 C11 O9 3.1(3) . . . . ?
Ag2 O10 C11 C10 -178.68(16) . . . . ?
C5 C10 C11 O10 -106.3(3) . . . . ?
C5 C10 C11 O9 72.0(3) . . . . ?
C4 N4 C12 C6 0.0(2) . . . 2_655 ?
C5 N4 C12 C6 -168.66(19) . . . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O8 0.917(18) 1.845(19) 2.744(2) 166(3) 10_666
O1 H2 O3 0.932(19) 1.95(2) 2.851(3) 162(5) 3_565
O2 H3 O1 0.94(2) 1.89(2) 2.830(3) 172(5) .
O2 H4 O3 0.96(2) 1.92(3) 2.785(3) 148(5) 14_456
O3 H5 O2 0.96(2) 1.81(2) 2.754(3) 169(6) .
O3 H6 O9 0.95(2) 1.96(2) 2.899(3) 168(6) .
O4 H7 O1 0.935(19) 1.92(2) 2.843(2) 167(5) .
O5 H8 O9 0.925(19) 1.90(2) 2.814(3) 167(4) 10_666
O5 H9 O8 0.932(19) 1.98(2) 2.899(3) 167(3) 10_666
O6 H10 O6 0.904(18) 2.01(2) 2.900(3) 170(3) 18_546
O6 H11 O10 0.92(2) 2.11(4) 2.915(3) 145(5) .

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        27.31
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.082

# Attachment 'cif-645477.cif'

data_Agpra2biim293k
_database_code_depnum_ccdc_archive 'CCDC 645477'
#TrackingRef 'cif-645477.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Ag2Pra2biim)5.33H2O
_chemical_melting_point          ?
_chemical_formula_moiety         '(C12 H12 Ag2 N4 O4), 5.33(H2 O)'
_chemical_formula_sum            'C12 H22.67 Ag2 N4 O9.33'
_chemical_formula_weight         588.08

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           Hexagonal
_symmetry_space_group_name_H-M   R-3
_symmetry_space_group_name_Hall  '-R 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   20.222(3)
_cell_length_b                   20.222(3)
_cell_length_c                   25.168(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8913(2)
_cell_formula_units_Z            18
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7483
_cell_measurement_theta_min      2.4626
_cell_measurement_theta_max      27.4680

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5244
_exptl_absorpt_coefficient_mu    2.030
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8552
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10345
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         27.49
_reflns_number_total             4440
_reflns_number_gt                3487
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        'Lp corrections applied'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4440
_refine_ls_number_parameters     280
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0745
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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 1.090112(13) 1.108838(14) 0.277019(10) 0.04440(9) Uani 1 1 d . . .
Ag2 Ag 1.196061(15) 1.262344(14) 0.328683(10) 0.04911(9) Uani 1 1 d . . .
O1 O 1.08103(15) 0.93059(15) 0.12199(11) 0.0596(6) Uani 1 1 d D . .
H1 H 1.093(2) 0.907(2) 0.1485(12) 0.072 Uiso 1 1 d D . .
H2 H 1.1234(16) 0.9693(17) 0.1056(14) 0.072 Uiso 1 1 d D . .
O2 O 0.97533(19) 0.8115(2) 0.05535(13) 0.0886(10) Uani 1 1 d D . .
H3 H 1.006(2) 0.8441(18) 0.0850(12) 0.106 Uiso 1 1 d D . .
H4 H 0.986(3) 0.841(2) 0.0225(11) 0.106 Uiso 1 1 d D . .
O3 O 0.83446(18) 0.80296(19) 0.04914(13) 0.0791(8) Uani 1 1 d D . .
H5 H 0.8821(12) 0.808(2) 0.0582(17) 0.095 Uiso 1 1 d D . .
H6 H 0.8007(19) 0.7493(13) 0.045(2) 0.095 Uiso 1 1 d D . .
O4 O 1.0000 1.0000 0.1681(3) 0.0808(15) Uani 1 3 d SD . .
H7 H 0.9493(19) 0.972(4) 0.154(3) 0.097 Uiso 0.67 1 d PD . .
O5 O 0.99810(16) 0.69999(15) 0.22268(11) 0.0633(7) Uani 1 1 d D . .
H8 H 0.9656(19) 0.698(2) 0.2489(13) 0.076 Uiso 1 1 d D . .
H9 H 1.029(2) 0.7493(14) 0.2091(15) 0.076 Uiso 1 1 d D . .
O6 O 1.1498(2) 1.1209(2) 0.48244(13) 0.0863(9) Uani 1 1 d D . .
H10 H 1.143(3) 1.0720(17) 0.4904(18) 0.104 Uiso 1 1 d D . .
H11 H 1.178(3) 1.137(2) 0.4506(13) 0.104 Uiso 1 1 d D . .
O7 O 1.13867(13) 1.30779(12) 0.27873(8) 0.0431(5) Uani 1 1 d . . .
O8 O 1.10764(13) 0.86150(15) 0.20649(10) 0.0627(7) Uani 1 1 d . . .
O9 O 1.31277(19) 1.23684(19) 0.32039(14) 0.0910(10) Uani 1 1 d . . .
O10 O 1.22786(18) 1.19165(18) 0.38276(12) 0.0745(8) Uani 1 1 d . . .
N1 N 1.17088(13) 1.08847(13) 0.23744(9) 0.0342(5) Uani 1 1 d . . .
N2 N 1.25296(12) 1.04834(12) 0.22567(9) 0.0306(5) Uani 1 1 d . . .
N3 N 1.02477(13) 1.13664(14) 0.32910(9) 0.0358(5) Uani 1 1 d . . .
N4 N 1.23238(12) 1.03557(12) 0.35394(9) 0.0313(5) Uani 1 1 d . . .
C1 C 1.20299(14) 1.05243(14) 0.25978(10) 0.0275(5) Uani 1 1 d . . .
C2 C 1.20120(18) 1.10777(18) 0.18716(12) 0.0429(7) Uani 1 1 d . . .
H2A H 1.1890 1.1339 0.1622 0.051 Uiso 1 1 calc R . .
C3 C 1.25109(17) 1.08313(17) 0.17973(11) 0.0392(6) Uani 1 1 d . . .
H3A H 1.2791 1.0887 0.1491 0.047 Uiso 1 1 calc R . .
C4 C 1.18397(13) 1.02078(14) 0.31350(10) 0.0269(5) Uani 1 1 d . . .
C5 C 1.18937(18) 0.99679(17) 0.39774(11) 0.0406(7) Uani 1 1 d . . .
H5A H 1.2075 0.9957 0.4315 0.049 Uiso 1 1 calc R . .
C6 C 1.11630(18) 0.96103(18) 0.38187(12) 0.0448(7) Uani 1 1 d . . .
H6A H 1.0746 0.9309 0.4035 0.054 Uiso 1 1 calc R . .
C7 C 1.29053(15) 1.00245(16) 0.23098(11) 0.0335(6) Uani 1 1 d . . .
H7A H 1.2964 0.9947 0.2683 0.040 Uiso 1 1 calc R . .
H7B H 1.3410 1.0297 0.2152 0.040 Uiso 1 1 calc R . .
C8 C 1.24409(17) 0.92555(16) 0.20384(11) 0.0370(6) Uani 1 1 d . . .
H8A H 1.2364 0.9333 0.1668 0.044 Uiso 1 1 calc R . .
H8B H 1.2720 0.8981 0.2051 0.044 Uiso 1 1 calc R . .
C9 C 1.16754(16) 0.87856(15) 0.23053(11) 0.0343(6) Uani 1 1 d . . .
C10 C 1.31374(16) 1.09282(16) 0.35616(13) 0.0389(6) Uani 1 1 d . . .
H10A H 1.3330 1.1082 0.3203 0.047 Uiso 1 1 calc R . .
H10B H 1.3415 1.0705 0.3724 0.047 Uiso 1 1 calc R . .
C11 C 1.32754(17) 1.16267(17) 0.38782(13) 0.0416(7) Uani 1 1 d . . .
H11A H 1.3090 1.1475 0.4238 0.050 Uiso 1 1 calc R . .
H11B H 1.3819 1.1988 0.3895 0.050 Uiso 1 1 calc R . .
C12 C 1.2870(2) 1.20057(18) 0.36233(16) 0.0515(9) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.04243(14) 0.05053(15) 0.05502(16) 0.00034(11) 0.00402(10) 0.03432(12)
Ag2 0.05551(16) 0.05104(16) 0.05641(17) -0.01037(11) -0.01538(12) 0.03836(13)
O1 0.0562(15) 0.0623(16) 0.0573(15) 0.0053(12) -0.0070(12) 0.0273(13)
O2 0.076(2) 0.108(3) 0.0730(19) -0.0246(18) -0.0065(17) 0.0400(19)
O3 0.0673(18) 0.085(2) 0.080(2) -0.0127(16) -0.0066(16) 0.0347(16)
O4 0.0631(18) 0.0631(18) 0.116(5) 0.000 0.000 0.0315(9)
O5 0.0697(17) 0.0575(15) 0.0607(16) -0.0116(13) -0.0031(13) 0.0303(14)
O6 0.118(3) 0.094(2) 0.0636(18) -0.0041(17) 0.0072(18) 0.065(2)
O7 0.0550(13) 0.0495(12) 0.0370(11) -0.0096(9) -0.0107(10) 0.0353(11)
O8 0.0408(13) 0.0721(16) 0.0574(14) 0.0197(12) -0.0079(11) 0.0149(12)
O9 0.090(2) 0.086(2) 0.096(2) 0.0375(19) -0.0173(19) 0.0434(18)
O10 0.080(2) 0.0818(19) 0.089(2) 0.0010(16) -0.0067(17) 0.0611(17)
N1 0.0325(12) 0.0359(12) 0.0383(13) -0.0017(10) -0.0024(10) 0.0202(10)
N2 0.0279(11) 0.0302(11) 0.0344(12) 0.0030(9) 0.0036(9) 0.0151(9)
N3 0.0374(13) 0.0407(13) 0.0368(13) 0.0073(10) 0.0057(10) 0.0252(11)
N4 0.0285(11) 0.0293(11) 0.0372(12) -0.0014(9) -0.0025(9) 0.0153(10)
C1 0.0232(12) 0.0281(13) 0.0313(13) -0.0038(10) -0.0008(10) 0.0128(10)
C2 0.0506(18) 0.0427(17) 0.0394(16) 0.0031(13) -0.0039(14) 0.0264(15)
C3 0.0421(16) 0.0380(15) 0.0343(15) 0.0028(12) 0.0068(12) 0.0177(13)
C4 0.0214(12) 0.0261(12) 0.0330(13) -0.0027(10) 0.0018(10) 0.0116(10)
C5 0.0470(17) 0.0369(15) 0.0319(14) 0.0015(12) 0.0004(13) 0.0166(14)
C6 0.0413(17) 0.0441(17) 0.0367(15) 0.0029(13) 0.0101(13) 0.0121(14)
C7 0.0289(13) 0.0383(15) 0.0383(15) 0.0020(12) 0.0069(11) 0.0204(12)
C8 0.0432(16) 0.0378(15) 0.0378(15) 0.0010(12) 0.0083(12) 0.0261(13)
C9 0.0335(14) 0.0290(13) 0.0394(15) 0.0003(12) -0.0013(12) 0.0148(12)
C10 0.0267(14) 0.0372(15) 0.0520(17) -0.0023(13) -0.0088(12) 0.0154(12)
C11 0.0384(16) 0.0361(15) 0.0498(18) -0.0074(13) -0.0203(13) 0.0182(13)
C12 0.053(2) 0.0327(16) 0.068(2) -0.0129(16) -0.0281(18) 0.0210(15)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.122(2) . ?
Ag1 N3 2.127(2) . ?
Ag1 Ag2 3.0441(5) . ?
Ag2 O7 2.200(2) . ?
Ag2 O10 2.287(3) . ?
Ag2 O7 2.468(2) 16_775 ?
O1 H1 0.920(18) . ?
O1 H2 0.919(18) . ?
O2 H3 0.982(15) . ?
O2 H4 0.976(19) . ?
O3 H5 0.942(15) . ?
O3 H6 0.956(19) . ?
O4 H7 0.96(2) . ?
O5 H8 0.917(18) . ?
O5 H9 0.937(18) . ?
O6 H10 0.949(19) . ?
O6 H11 0.946(19) . ?
O7 C9 1.267(3) 2_765 ?
O7 Ag2 2.468(2) 16_775 ?
O8 C9 1.239(4) . ?
O9 C12 1.242(5) . ?
O10 C12 1.230(5) . ?
N1 C1 1.320(3) . ?
N1 C2 1.375(4) . ?
N2 C1 1.360(3) . ?
N2 C3 1.364(4) . ?
N2 C7 1.470(3) . ?
N3 C4 1.336(3) 2_765 ?
N3 C6 1.371(4) 2_765 ?
N4 C4 1.338(3) . ?
N4 C5 1.380(4) . ?
N4 C10 1.465(4) . ?
C1 C4 1.463(4) . ?
C2 C3 1.343(4) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 N3 1.336(3) 3_675 ?
C5 C6 1.341(5) . ?
C5 H5A 0.9300 . ?
C6 N3 1.371(4) 3_675 ?
C6 H6A 0.9300 . ?
C7 C8 1.519(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.510(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O7 1.267(3) 3_675 ?
C10 C11 1.521(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.516(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N3 168.79(9) . . ?
N1 Ag1 Ag2 100.42(6) . . ?
N3 Ag1 Ag2 71.38(7) . . ?
O7 Ag2 O10 166.75(10) . . ?
O7 Ag2 O7 78.33(7) . 16_775 ?
O10 Ag2 O7 104.65(9) . 16_775 ?
O7 Ag2 Ag1 86.13(5) . . ?
O10 Ag2 Ag1 83.75(8) . . ?
O7 Ag2 Ag1 141.65(5) 16_775 . ?
H1 O1 H2 113(3) . . ?
H3 O2 H4 111(2) . . ?
H5 O3 H6 105(2) . . ?
H8 O5 H9 113(3) . . ?
H10 O6 H11 107(3) . . ?
C9 O7 Ag2 123.03(17) 2_765 . ?
C9 O7 Ag2 134.90(17) 2_765 16_775 ?
Ag2 O7 Ag2 101.67(7) . 16_775 ?
C12 O10 Ag2 102.5(2) . . ?
C1 N1 C2 106.0(2) . . ?
C1 N1 Ag1 123.11(18) . . ?
C2 N1 Ag1 130.86(19) . . ?
C1 N2 C3 106.9(2) . . ?
C1 N2 C7 128.0(2) . . ?
C3 N2 C7 124.0(2) . . ?
C4 N3 C6 105.4(2) 2_765 2_765 ?
C4 N3 Ag1 124.70(18) 2_765 . ?
C6 N3 Ag1 126.67(19) 2_765 . ?
C4 N4 C5 107.3(2) . . ?
C4 N4 C10 127.8(2) . . ?
C5 N4 C10 123.9(2) . . ?
N1 C1 N2 110.5(2) . . ?
N1 C1 C4 122.8(2) . . ?
N2 C1 C4 126.7(2) . . ?
C3 C2 N1 109.5(3) . . ?
C3 C2 H2A 125.2 . . ?
N1 C2 H2A 125.2 . . ?
C2 C3 N2 107.0(2) . . ?
C2 C3 H3A 126.5 . . ?
N2 C3 H3A 126.5 . . ?
N3 C4 N4 110.8(2) 3_675 . ?
N3 C4 C1 122.1(2) 3_675 . ?
N4 C4 C1 127.0(2) . . ?
C6 C5 N4 106.3(3) . . ?
C6 C5 H5A 126.9 . . ?
N4 C5 H5A 126.9 . . ?
C5 C6 N3 110.2(3) . 3_675 ?
C5 C6 H6A 124.9 . . ?
N3 C6 H6A 124.9 3_675 . ?
N2 C7 C8 110.8(2) . . ?
N2 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C7 111.0(2) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
O8 C9 O7 123.1(3) . 3_675 ?
O8 C9 C8 120.7(3) . . ?
O7 C9 C8 116.1(2) 3_675 . ?
N4 C10 C11 111.5(2) . . ?
N4 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
N4 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 110.7(2) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
O10 C12 O9 122.1(3) . . ?
O10 C12 C11 118.8(4) . . ?
O9 C12 C11 119.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ag1 Ag2 O7 116.85(9) . . . . ?
N3 Ag1 Ag2 O7 -71.05(9) . . . . ?
N1 Ag1 Ag2 O10 -71.72(10) . . . . ?
N3 Ag1 Ag2 O10 100.38(10) . . . . ?
N1 Ag1 Ag2 O7 -177.49(10) . . . 16_775 ?
N3 Ag1 Ag2 O7 -5.39(10) . . . 16_775 ?
O10 Ag2 O7 C9 -81.8(5) . . . 2_765 ?
O7 Ag2 O7 C9 173.7(3) 16_775 . . 2_765 ?
Ag1 Ag2 O7 C9 -41.5(2) . . . 2_765 ?
O10 Ag2 O7 Ag2 104.5(4) . . . 16_775 ?
O7 Ag2 O7 Ag2 0.0 16_775 . . 16_775 ?
Ag1 Ag2 O7 Ag2 144.74(7) . . . 16_775 ?
O7 Ag2 O10 C12 138.2(4) . . . . ?
O7 Ag2 O10 C12 -120.3(2) 16_775 . . . ?
Ag1 Ag2 O10 C12 97.8(2) . . . . ?
N3 Ag1 N1 C1 47.4(6) . . . . ?
Ag2 Ag1 N1 C1 89.5(2) . . . . ?
N3 Ag1 N1 C2 -132.0(4) . . . . ?
Ag2 Ag1 N1 C2 -89.9(2) . . . . ?
N1 Ag1 N3 C4 146.9(4) . . . 2_765 ?
Ag2 Ag1 N3 C4 102.8(2) . . . 2_765 ?
N1 Ag1 N3 C6 -9.9(6) . . . 2_765 ?
Ag2 Ag1 N3 C6 -54.0(2) . . . 2_765 ?
C2 N1 C1 N2 0.3(3) . . . . ?
Ag1 N1 C1 N2 -179.24(17) . . . . ?
C2 N1 C1 C4 -178.4(2) . . . . ?
Ag1 N1 C1 C4 2.1(3) . . . . ?
C3 N2 C1 N1 -0.5(3) . . . . ?
C7 N2 C1 N1 -168.6(2) . . . . ?
C3 N2 C1 C4 178.1(2) . . . . ?
C7 N2 C1 C4 9.9(4) . . . . ?
C1 N1 C2 C3 0.1(3) . . . . ?
Ag1 N1 C2 C3 179.5(2) . . . . ?
N1 C2 C3 N2 -0.4(3) . . . . ?
C1 N2 C3 C2 0.5(3) . . . . ?
C7 N2 C3 C2 169.3(3) . . . . ?
C5 N4 C4 N3 0.8(3) . . . 3_675 ?
C10 N4 C4 N3 -168.3(2) . . . 3_675 ?
C5 N4 C4 C1 176.7(2) . . . . ?
C10 N4 C4 C1 7.6(4) . . . . ?
N1 C1 C4 N3 50.8(4) . . . 3_675 ?
N2 C1 C4 N3 -127.6(3) . . . 3_675 ?
N1 C1 C4 N4 -124.6(3) . . . . ?
N2 C1 C4 N4 56.9(4) . . . . ?
C4 N4 C5 C6 -1.0(3) . . . . ?
C10 N4 C5 C6 168.6(3) . . . . ?
N4 C5 C6 N3 0.8(4) . . . 3_675 ?
C1 N2 C7 C8 92.3(3) . . . . ?
C3 N2 C7 C8 -74.0(3) . . . . ?
N2 C7 C8 C9 -64.1(3) . . . . ?
C7 C8 C9 O8 115.0(3) . . . . ?
C7 C8 C9 O7 -61.9(3) . . . 3_675 ?
C4 N4 C10 C11 102.2(3) . . . . ?
C5 N4 C10 C11 -65.2(3) . . . . ?
N4 C10 C11 C12 -60.9(4) . . . . ?
Ag2 O10 C12 O9 -4.1(4) . . . . ?
Ag2 O10 C12 C11 179.0(2) . . . . ?
C10 C11 C12 O10 104.1(4) . . . . ?
C10 C11 C12 O9 -72.9(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O8 0.920(18) 1.828(18) 2.742(4) 172(4) .
O1 H2 O3 0.919(18) 1.99(2) 2.871(4) 161(4) 2_765
O2 H3 O1 0.982(15) 1.892(16) 2.834(4) 160(3) .
O2 H4 O3 0.976(19) 2.06(4) 2.810(5) 132(4) 12_655
O3 H5 O2 0.942(15) 1.855(16) 2.771(5) 163(4) .
O3 H6 O9 0.956(19) 1.98(2) 2.907(5) 162(5) 15_545
O4 H7 O1 0.96(2) 1.93(2) 2.882(4) 177(7) 3_675
O5 H8 O9 0.917(18) 1.95(2) 2.823(4) 158(4) 3_675
O5 H9 O8 0.937(18) 2.02(2) 2.917(4) 160(4) .
O6 H10 O6 0.949(19) 1.98(4) 2.920(6) 171(5) 11_566
O6 H11 O10 0.946(19) 2.01(2) 2.928(5) 165(4) .

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.080