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

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Guang Yang'
_publ_contact_author_email       YANG@ZZU.EDU.CN

_publ_section_title              
;
3D binary silver(I) 1,2,4-triazolates: syntheses,
structures and topologies
;
loop_
_publ_author_name
'Guang Yang'
'Yao-Ting Fan'
'Hongwei Hou'
'Jun-Feng Kou'
'Li-Li Liu'
;
Pei-Pei Zhang
;

# Attachment 'Agtz-cif.txt'

data_AgMe2tz
_database_code_depnum_ccdc_archive 'CCDC 696690'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H6 Ag N3'
_chemical_formula_weight         203.99

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I-42d

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   15.203(2)
_cell_length_b                   15.203(2)
_cell_length_c                   5.0190(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1160.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    398
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25.1

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    3.357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5832
_exptl_absorpt_correction_T_max  0.6157
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(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  R-AXIS-IV
_diffrn_measurement_method       'Oscillation frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2341
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         27.43
_reflns_number_total             666
_reflns_number_gt                656
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       RAXIS
_computing_cell_refinement       RAXIS
_computing_data_reduction        RAXIS
_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)+(0.0219P)²+5.1221P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0204(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(9)
_refine_ls_number_reflns         666
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0559
_refine_ls_wR_factor_gt          0.0553
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.83419(3) 0.7500 0.1250 0.0350(2) Uani 1 2 d S . .
C1 C 0.7985(3) 0.9575(3) 0.0293(8) 0.0271(8) Uani 1 1 d . . .
C2 C 0.8615(3) 0.9866(3) 0.2382(9) 0.0346(9) Uani 1 1 d . . .
H2A H 0.8876 0.9360 0.3209 0.052 Uiso 1 1 calc R . .
H2B H 0.8308 1.0205 0.3701 0.052 Uiso 1 1 calc R . .
H2C H 0.9066 1.0220 0.1585 0.052 Uiso 1 1 calc R . .
N1 N 0.7811(2) 0.8743(2) -0.0240(8) 0.0290(7) Uani 1 1 d . . .
N2 N 0.7500 1.0139(3) -0.1250 0.0267(9) Uani 1 2 d S . .


_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 2.186(3) 14_464 ?
Ag1 N1 2.186(3) . ?
Ag1 N2 2.309(4) 4_755 ?
C1 N1 1.320(5) . ?
C1 N2 1.371(5) . ?
C1 C2 1.487(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
N1 N1 1.387(7) 5_654 ?
N2 C1 1.371(5) 5_654 ?
N2 Ag1 2.309(4) 3_575 ?

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 N1 136.70(19) 14_464 . ?
N1 Ag1 N2 111.65(9) 14_464 4_755 ?
N1 Ag1 N2 111.65(9) . 4_755 ?
N1 C1 N2 112.2(3) . . ?
N1 C1 C2 123.8(4) . . ?
N2 C1 C2 124.0(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 N1 N1 106.5(2) . 5_654 ?
C1 N1 Ag1 133.3(3) . . ?
N1 N1 Ag1 120.11(10) 5_654 . ?
C1 N2 C1 102.6(4) 5_654 . ?
C1 N2 Ag1 128.7(2) 5_654 3_575 ?
C1 N2 Ag1 128.7(2) . 3_575 ?

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
N2 C1 N1 N1 0.8(6) . . . 5_654 ?
C2 C1 N1 N1 179.1(4) . . . 5_654 ?
N2 C1 N1 Ag1 177.4(2) . . . . ?
C2 C1 N1 Ag1 -4.3(7) . . . . ?
N1 Ag1 N1 C1 132.0(5) 14_464 . . . ?
N2 Ag1 N1 C1 -48.0(5) 4_755 . . . ?
N1 Ag1 N1 N1 -51.8(4) 14_464 . . 5_654 ?
N2 Ag1 N1 N1 128.2(4) 4_755 . . 5_654 ?
N1 C1 N2 C1 -0.3(2) . . . 5_654 ?
C2 C1 N2 C1 -178.6(5) . . . 5_654 ?
N1 C1 N2 Ag1 179.7(2) . . . 3_575 ?
C2 C1 N2 Ag1 1.4(5) . . . 3_575 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.094

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

data_AgEt2tz
_database_code_depnum_ccdc_archive 'CCDC 696691'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H10 Ag N3'
_chemical_formula_weight         232.04

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'
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   C2/c

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

_cell_length_a                   12.536(3)
_cell_length_b                   28.624(6)
_cell_length_c                   8.8755(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.67(3)
_cell_angle_gamma                90.00
_cell_volume                     3169.3(11)
_cell_formula_units_Z            16
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    2.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5771
_exptl_absorpt_correction_T_max  0.8268
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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            14527
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         28.30
_reflns_number_total             3898
_reflns_number_gt                3134
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0219P)²+3.4785P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3898
_refine_ls_number_parameters     187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0568
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.0000 0.117823(11) 0.7500 0.03843(8) Uani 1 2 d S . .
Ag2 Ag 0.104878(16) 0.102382(7) 1.10974(2) 0.03800(7) Uani 1 1 d . . .
Ag3 Ag 0.0000 0.324011(10) 1.2500 0.03371(7) Uani 1 2 d S . .
N1 N 0.16830(15) 0.13540(7) 0.8007(2) 0.0329(5) Uani 1 1 d . . .
N2 N 0.21664(16) 0.11836(7) 0.9360(2) 0.0318(4) Uani 1 1 d . . .
N3 N 0.34403(15) 0.14649(7) 0.8039(2) 0.0319(4) Uani 1 1 d . . .
N4 N 0.0000 0.03487(10) 0.7500 0.0341(6) Uani 1 2 d S . .
N5 N -0.04235(16) -0.03909(7) 0.7954(2) 0.0337(5) Uani 1 1 d . . .
N6 N 0.03843(17) 0.17020(7) 1.1985(3) 0.0381(5) Uani 1 1 d . . .
N7 N 0.0000 0.24399(10) 1.2500 0.0371(7) Uani 1 2 d S . .
C1 C 0.24630(18) 0.15206(9) 0.7250(3) 0.0343(6) Uani 1 1 d . . .
C2 C 0.2269(2) 0.17554(13) 0.5729(4) 0.0582(9) Uani 1 1 d . . .
H2A H 0.1505 0.1754 0.5422 0.070 Uiso 1 1 calc R . .
H2B H 0.2494 0.2079 0.5837 0.070 Uiso 1 1 calc R . .
C3 C 0.2825(3) 0.1540(2) 0.4517(4) 0.1015(17) Uani 1 1 d . . .
H3A H 0.3581 0.1529 0.4821 0.152 Uiso 1 1 calc R . .
H3B H 0.2697 0.1722 0.3609 0.152 Uiso 1 1 calc R . .
H3C H 0.2560 0.1228 0.4332 0.152 Uiso 1 1 calc R . .
C4 C 0.32118(18) 0.12537(9) 0.9334(3) 0.0301(5) Uani 1 1 d . . .
C5 C 0.4031(2) 0.11017(10) 1.0576(3) 0.0438(7) Uani 1 1 d . . .
H5A H 0.3671 0.1009 1.1446 0.053 Uiso 1 1 calc R . .
H5B H 0.4494 0.1364 1.0877 0.053 Uiso 1 1 calc R . .
C6 C 0.4715(3) 0.06980(12) 1.0114(4) 0.0635(9) Uani 1 1 d . . .
H6A H 0.4265 0.0433 0.9854 0.095 Uiso 1 1 calc R . .
H6B H 0.5234 0.0618 1.0941 0.095 Uiso 1 1 calc R . .
H6C H 0.5076 0.0788 0.9255 0.095 Uiso 1 1 calc R . .
C7 C -0.06435(19) 0.00540(9) 0.8194(3) 0.0328(5) Uani 1 1 d . . .
C8 C -0.1532(2) 0.02072(10) 0.9094(3) 0.0432(7) Uani 1 1 d . . .
H8A H -0.1390 0.0523 0.9456 0.052 Uiso 1 1 calc R . .
H8B H -0.1548 0.0006 0.9970 0.052 Uiso 1 1 calc R . .
C9 C -0.2617(2) 0.01932(13) 0.8172(4) 0.0642(9) Uani 1 1 d . . .
H9A H -0.2598 0.0384 0.7286 0.096 Uiso 1 1 calc R . .
H9B H -0.3155 0.0309 0.8773 0.096 Uiso 1 1 calc R . .
H9C H -0.2784 -0.0123 0.7874 0.096 Uiso 1 1 calc R . .
C10 C 0.05886(19) 0.21458(9) 1.1723(3) 0.0347(6) Uani 1 1 d . . .
C11 C 0.1345(2) 0.23123(10) 1.0640(3) 0.0419(6) Uani 1 1 d . . .
H11A H 0.1805 0.2056 1.0398 0.050 Uiso 1 1 calc R . .
H11B H 0.1795 0.2558 1.1113 0.050 Uiso 1 1 calc R . .
C12 C 0.0749(3) 0.24971(13) 0.9196(4) 0.0636(9) Uani 1 1 d . . .
H12A H 0.0322 0.2252 0.8707 0.095 Uiso 1 1 calc R . .
H12B H 0.1255 0.2606 0.8531 0.095 Uiso 1 1 calc R . .
H12C H 0.0293 0.2750 0.9433 0.095 Uiso 1 1 calc R . .


_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 2.173(2) . ?
Ag1 N1 2.173(2) 2_556 ?
Ag1 N4 2.374(3) . ?
Ag1 Ag2 3.3600(9) 2_556 ?
Ag1 Ag2 3.3600(9) . ?
Ag2 N5 2.176(2) 5_557 ?
Ag2 N2 2.231(2) . ?
Ag2 N6 2.283(2) . ?
Ag3 N3 2.2248(19) 7_557 ?
Ag3 N3 2.2248(19) 8_456 ?
Ag3 N7 2.290(3) . ?
N1 C1 1.329(3) . ?
N1 N2 1.379(3) . ?
N2 C4 1.328(3) . ?
N3 C4 1.354(3) . ?
N3 C1 1.359(3) . ?
N3 Ag3 2.2248(19) 7_557 ?
N4 C7 1.357(3) . ?
N4 C7 1.357(3) 2_556 ?
N5 C7 1.325(3) . ?
N5 N5 1.395(4) 2_556 ?
N5 Ag2 2.176(2) 5_557 ?
N6 C10 1.321(3) . ?
N6 N6 1.393(4) 2_557 ?
N7 C10 1.353(3) . ?
N7 C10 1.353(3) 2_557 ?
C1 C2 1.506(4) . ?
C2 C3 1.474(5) . ?
C4 C5 1.496(4) . ?
C5 C6 1.519(4) . ?
C7 C8 1.499(3) . ?
C8 C9 1.517(4) . ?
C10 C11 1.493(3) . ?
C11 C12 1.513(4) . ?

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 N1 153.22(11) . 2_556 ?
N1 Ag1 N4 103.39(5) . . ?
N1 Ag1 N4 103.39(5) 2_556 . ?
N1 Ag1 Ag2 120.55(6) . 2_556 ?
N1 Ag1 Ag2 63.42(6) 2_556 2_556 ?
N4 Ag1 Ag2 82.442(7) . 2_556 ?
N1 Ag1 Ag2 63.42(6) . . ?
N1 Ag1 Ag2 120.55(6) 2_556 . ?
N4 Ag1 Ag2 82.442(7) . . ?
Ag2 Ag1 Ag2 164.884(14) 2_556 . ?
N5 Ag2 N2 135.48(7) 5_557 . ?
N5 Ag2 N6 114.63(8) 5_557 . ?
N2 Ag2 N6 109.85(7) . . ?
N5 Ag2 Ag1 110.80(6) 5_557 . ?
N2 Ag2 Ag1 61.95(6) . . ?
N6 Ag2 Ag1 95.40(6) . . ?
N3 Ag3 N3 135.39(11) 7_557 8_456 ?
N3 Ag3 N7 112.30(5) 7_557 . ?
N3 Ag3 N7 112.30(5) 8_456 . ?
C1 N1 N2 106.58(19) . . ?
C1 N1 Ag1 136.58(18) . . ?
N2 N1 Ag1 115.65(14) . . ?
C4 N2 N1 106.32(19) . . ?
C4 N2 Ag2 136.98(18) . . ?
N1 N2 Ag2 114.97(14) . . ?
C4 N3 C1 103.56(19) . . ?
C4 N3 Ag3 128.02(16) . 7_557 ?
C1 N3 Ag3 127.68(16) . 7_557 ?
C7 N4 C7 103.1(3) . 2_556 ?
C7 N4 Ag1 128.46(14) . . ?
C7 N4 Ag1 128.46(14) 2_556 . ?
C7 N5 N5 105.99(13) . 2_556 ?
C7 N5 Ag2 130.49(16) . 5_557 ?
N5 N5 Ag2 123.18(6) 2_556 5_557 ?
C10 N6 N6 105.92(14) . 2_557 ?
C10 N6 Ag2 132.32(16) . . ?
N6 N6 Ag2 121.76(5) 2_557 . ?
C10 N7 C10 103.0(3) . 2_557 ?
C10 N7 Ag3 128.49(14) . . ?
C10 N7 Ag3 128.49(14) 2_557 . ?
N1 C1 N3 111.6(2) . . ?
N1 C1 C2 123.5(2) . . ?
N3 C1 C2 124.9(2) . . ?
C3 C2 C1 114.9(3) . . ?
N2 C4 N3 112.0(2) . . ?
N2 C4 C5 123.4(2) . . ?
N3 C4 C5 124.6(2) . . ?
C4 C5 C6 112.8(2) . . ?
N5 C7 N4 112.5(2) . . ?
N5 C7 C8 123.0(2) . . ?
N4 C7 C8 124.5(2) . . ?
C7 C8 C9 112.3(2) . . ?
N6 C10 N7 112.6(2) . . ?
N6 C10 C11 124.5(2) . . ?
N7 C10 C11 122.9(2) . . ?
C10 C11 C12 111.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.082

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

data_AgPr2tz
_database_code_depnum_ccdc_archive 'CCDC 696692'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H42 Ag3 N9'
_chemical_formula_weight         780.28

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'
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)/n

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

_cell_length_a                   10.158(2)
_cell_length_b                   18.547(4)
_cell_length_c                   17.533(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.64(3)
_cell_angle_gamma                90.00
_cell_volume                     3281.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    1.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5716
_exptl_absorpt_correction_T_max  0.8130
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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            20661
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         28.23
_reflns_number_total             7857
_reflns_number_gt                5796
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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.
Due to the disorder of propyl groups of Ag(3,5-Pr2-tz), two of them were
split and SIMU, DELU and DFIX commands were used in the refinement.
Details are listed as follows.
SIMU C2 C3A C3B C4A C4B
DELU C2 C3A C3B C4A C4B
SIMU C22 C23 C24
SIMU C14 C15a C15b C16a C16b
DELU C22 C23 C24
DELU C14 C15a C15b C16a C16b
SIMU C6 C7 C8
DELU C6 C7 C8
DFIX 1.5 0.05 C3b C4b C3a C4a C2 C3a C2 C3b C15a C16a
;

_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)+(0.0410P)²+1.1719P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7857
_refine_ls_number_parameters     366
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0862
_refine_ls_wR_factor_gt          0.0764
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.419058(19) 0.019796(10) 0.644316(12) 0.06507(6) Uani 1 1 d . . .
Ag2 Ag 0.621575(18) 0.087504(9) 0.528240(9) 0.05443(5) Uani 1 1 d . . .
Ag3 Ag 0.078359(18) 0.184422(9) 0.312749(10) 0.05633(5) Uani 1 1 d . . .
N1 N 0.50319(19) 0.12167(10) 0.67834(11) 0.0591(5) Uani 1 1 d . . .
N2 N 0.59620(19) 0.15194(10) 0.63771(11) 0.0568(5) Uani 1 1 d . . .
N3 N 0.56182(18) 0.22498(10) 0.73327(11) 0.0583(5) Uani 1 1 d . . .
N4 N 0.76230(19) 0.09276(10) 0.43816(10) 0.0546(5) Uani 1 1 d . . .
N5 N 0.71699(18) 0.06668(11) 0.36626(11) 0.0569(5) Uani 1 1 d . . .
N6 N 0.89541(18) 0.13318(11) 0.35504(11) 0.0582(5) Uani 1 1 d . . .
N7 N 0.41466(19) 0.09016(9) 0.45570(11) 0.0543(5) Uani 1 1 d . . .
N8 N 0.36472(19) 0.02986(9) 0.41725(11) 0.0547(5) Uani 1 1 d . . .
N9 N 0.24711(19) 0.12389(10) 0.37103(12) 0.0570(5) Uani 1 1 d . . .
C1 C 0.4842(2) 0.16683(13) 0.73421(14) 0.0593(6) Uani 1 1 d . B .
C2 C 0.3897(3) 0.15427(18) 0.79212(17) 0.0947(9) Uani 1 1 d DU . .
H2A H 0.3404 0.1102 0.7798 0.114 Uiso 1 1 calc R A 1
H2B H 0.3270 0.1938 0.7907 0.114 Uiso 1 1 calc R A 1
C3A C 0.4675(17) 0.1481(8) 0.8753(6) 0.122(4) Uani 0.229(4) 1 d PDU B 1
H3A1 H 0.4926 0.1953 0.8962 0.147 Uiso 0.229(4) 1 calc PR B 1
H3A2 H 0.5462 0.1185 0.8753 0.147 Uiso 0.229(4) 1 calc PR B 1
C4A C 0.3573(19) 0.1097(12) 0.9229(9) 0.150(7) Uani 0.229(4) 1 d PDU B 1
C3B C 0.4463(7) 0.1148(5) 0.8585(4) 0.194(4) Uani 0.771(4) 1 d PDU B 2
H3B1 H 0.4121 0.1414 0.8995 0.232 Uiso 0.771(4) 1 calc PR B 2
H3B2 H 0.3943 0.0708 0.8538 0.232 Uiso 0.771(4) 1 calc PR B 2
C4B C 0.5445(11) 0.0943(7) 0.8884(6) 0.290(6) Uani 0.771(4) 1 d PDU B 2
H4B1 H 0.5799 0.0584 0.8570 0.435 Uiso 0.771(4) 1 calc PR B 2
H4B2 H 0.5307 0.0734 0.9370 0.435 Uiso 0.771(4) 1 calc PR B 2
H4B3 H 0.6058 0.1337 0.8965 0.435 Uiso 0.771(4) 1 calc PR B 2
C5 C 0.6286(2) 0.21361(13) 0.67193(14) 0.0599(6) Uani 1 1 d . . .
C6 C 0.7315(3) 0.26497(18) 0.6484(2) 0.1206(11) Uani 1 1 d U . .
H6A H 0.7774 0.2876 0.6937 0.145 Uiso 1 1 calc R . .
H6B H 0.7962 0.2383 0.6230 0.145 Uiso 1 1 calc R . .
C7 C 0.6703(7) 0.3217(3) 0.5955(4) 0.250(3) Uani 1 1 d U . .
H7A H 0.6061 0.3498 0.6198 0.301 Uiso 1 1 calc R . .
H7B H 0.6270 0.3007 0.5485 0.301 Uiso 1 1 calc R . .
C8 C 0.7950(9) 0.3702(4) 0.5791(6) 0.457(4) Uani 1 1 d U . .
H8A H 0.8726 0.3542 0.6110 0.686 Uiso 1 1 calc R . .
H8B H 0.7778 0.4198 0.5902 0.686 Uiso 1 1 calc R . .
H8C H 0.8091 0.3656 0.5261 0.686 Uiso 1 1 calc R . .
C9 C 0.8678(2) 0.13140(12) 0.42869(13) 0.0516(6) Uani 1 1 d . . .
C10 C 0.9514(3) 0.16534(16) 0.49432(15) 0.0739(8) Uani 1 1 d . . .
H10A H 0.8946 0.1886 0.5278 0.089 Uiso 1 1 calc R . .
H10B H 1.0069 0.2021 0.4751 0.089 Uiso 1 1 calc R . .
C11 C 1.0412(4) 0.1083(2) 0.5415(2) 0.1236(15) Uani 1 1 d . . .
H11A H 0.9858 0.0699 0.5575 0.148 Uiso 1 1 calc R . .
H11B H 1.1017 0.0874 0.5087 0.148 Uiso 1 1 calc R . .
C12 C 1.1185(5) 0.1396(3) 0.6100(3) 0.182(3) Uani 1 1 d . . .
H12A H 1.1716 0.1027 0.6368 0.273 Uiso 1 1 calc R . .
H12B H 1.0591 0.1595 0.6433 0.273 Uiso 1 1 calc R . .
H12C H 1.1751 0.1770 0.5945 0.273 Uiso 1 1 calc R . .
C13 C 0.7997(2) 0.09160(13) 0.31863(14) 0.0595(7) Uani 1 1 d . B .
C14 C 0.7832(3) 0.0761(2) 0.23448(16) 0.0947(10) Uani 1 1 d U . .
H14A H 0.8678 0.0851 0.2156 0.114 Uiso 1 1 calc R B 1
H14B H 0.7650 0.0250 0.2280 0.114 Uiso 1 1 calc R B 1
C15A C 0.680(2) 0.1157(13) 0.1837(11) 0.191(7) Uani 0.229(4) 1 d PDU B 1
H15A H 0.7327 0.1397 0.1484 0.229 Uiso 0.229(4) 1 calc PR B 1
H15B H 0.6356 0.0769 0.1540 0.229 Uiso 0.229(4) 1 calc PR B 1
C16A C 0.576(4) 0.165(3) 0.188(2) 0.387(14) Uani 0.229(4) 1 d PDU B 1
C15B C 0.7480(8) 0.1402(4) 0.1859(3) 0.188(3) Uani 0.771(4) 1 d PU B 2
H15C H 0.8159 0.1768 0.1963 0.226 Uiso 0.771(4) 1 calc PR B 2
H15D H 0.6648 0.1601 0.1984 0.226 Uiso 0.771(4) 1 calc PR B 2
C16B C 0.7347(9) 0.1197(5) 0.0993(3) 0.229(4) Uani 0.771(4) 1 d PU B 2
H16D H 0.8106 0.0921 0.0890 0.344 Uiso 0.771(4) 1 calc PR B 2
H16E H 0.7294 0.1628 0.0688 0.344 Uiso 0.771(4) 1 calc PR B 2
H16F H 0.6559 0.0916 0.0867 0.344 Uiso 0.771(4) 1 calc PR B 2
C17 C 0.3429(2) 0.14457(12) 0.42731(15) 0.0582(7) Uani 1 1 d . . .
C18 C 0.3649(3) 0.22077(14) 0.4538(2) 0.0930(11) Uani 1 1 d . . .
H18A H 0.2824 0.2398 0.4684 0.112 Uiso 1 1 calc R . .
H18B H 0.4293 0.2210 0.4992 0.112 Uiso 1 1 calc R . .
C19 C 0.4125(5) 0.2692(2) 0.3952(3) 0.1476(19) Uani 1 1 d . . .
H19A H 0.3451 0.2720 0.3513 0.177 Uiso 1 1 calc R . .
H19B H 0.4244 0.3173 0.4167 0.177 Uiso 1 1 calc R . .
C20 C 0.5342(5) 0.2461(2) 0.3696(4) 0.188(3) Uani 1 1 d . . .
H20A H 0.5590 0.2790 0.3315 0.282 Uiso 1 1 calc R . .
H20B H 0.5230 0.1987 0.3478 0.282 Uiso 1 1 calc R . .
H20C H 0.6023 0.2450 0.4124 0.282 Uiso 1 1 calc R . .
C21 C 0.2656(2) 0.05221(13) 0.36771(14) 0.0580(6) Uani 1 1 d . . .
C22 C 0.1807(4) 0.00227(16) 0.31510(19) 0.0951(11) Uani 1 1 d U . .
H22A H 0.1976 -0.0470 0.3320 0.114 Uiso 1 1 calc R . .
H22B H 0.0882 0.0127 0.3191 0.114 Uiso 1 1 calc R . .
C23 C 0.2043(6) 0.0084(3) 0.2365(3) 0.163(2) Uani 1 1 d U . .
H23A H 0.2970 -0.0005 0.2316 0.195 Uiso 1 1 calc R . .
H23B H 0.1819 0.0565 0.2175 0.195 Uiso 1 1 calc R . .
C24 C 0.1151(8) -0.0491(4) 0.1889(4) 0.282(4) Uani 1 1 d U . .
H24A H 0.1689 -0.0891 0.1768 0.424 Uiso 1 1 calc R . .
H24B H 0.0746 -0.0275 0.1422 0.424 Uiso 1 1 calc R . .
H24C H 0.0475 -0.0657 0.2186 0.424 Uiso 1 1 calc R . .


_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 N5 2.1113(19) 3_656 ?
Ag1 N1 2.1304(19) . ?
Ag1 Ag2 3.3043(8) . ?
Ag2 N4 2.252(2) . ?
Ag2 N2 2.3007(19) . ?
Ag2 N7 2.328(2) . ?
Ag2 N8 2.3750(18) 3_656 ?
Ag3 N3 2.1770(18) 4_565 ?
Ag3 N9 2.1995(19) . ?
Ag3 N6 2.2858(19) 1_455 ?
N1 C1 1.320(3) . ?
N1 N2 1.368(3) . ?
N2 C5 1.316(3) . ?
N3 C1 1.337(3) . ?
N3 C5 1.353(3) . ?
N3 Ag3 2.1770(18) 4_666 ?
N4 C9 1.316(3) . ?
N4 N5 1.379(3) . ?
N5 C13 1.334(3) . ?
N5 Ag1 2.1113(19) 3_656 ?
N6 C13 1.343(3) . ?
N6 C9 1.353(3) . ?
N6 Ag3 2.2858(19) 1_655 ?
N7 C17 1.309(3) . ?
N7 N8 1.372(2) . ?
N8 C21 1.318(3) . ?
N8 Ag2 2.3750(18) 3_656 ?
N9 C21 1.345(3) . ?
N9 C17 1.358(3) . ?
C1 C2 1.494(4) . ?
C2 C3B 1.437(8) . ?
C2 C3A 1.580(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3A C4A 1.64(2) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C3B C4B 1.138(11) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4B H4B1 0.9600 . ?
C4B H4B2 0.9600 . ?
C4B H4B3 0.9600 . ?
C5 C6 1.507(4) . ?
C6 C7 1.489(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.607(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.488(3) . ?
C10 C11 1.569(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.475(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.493(4) . ?
C14 C15A 1.49(2) . ?
C14 C15B 1.482(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15A C16A 1.41(3) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C15B C16B 1.556(8) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17 C18 1.496(4) . ?
C18 C19 1.487(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.429(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.506(4) . ?
C22 C23 1.431(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.573(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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
N5 Ag1 N1 159.34(8) 3_656 . ?
N5 Ag1 Ag2 133.03(5) 3_656 . ?
N1 Ag1 Ag2 64.99(5) . . ?
N4 Ag2 N2 134.76(7) . . ?
N4 Ag2 N7 102.83(7) . . ?
N2 Ag2 N7 105.29(7) . . ?
N4 Ag2 N8 108.03(7) . 3_656 ?
N2 Ag2 N8 98.48(7) . 3_656 ?
N7 Ag2 N8 104.27(6) . 3_656 ?
N4 Ag2 Ag1 159.96(5) . . ?
N2 Ag2 Ag1 62.99(5) . . ?
N7 Ag2 Ag1 75.97(5) . . ?
N8 Ag2 Ag1 54.23(5) 3_656 . ?
N3 Ag3 N9 133.60(7) 4_565 . ?
N3 Ag3 N6 121.54(7) 4_565 1_455 ?
N9 Ag3 N6 104.85(7) . 1_455 ?
C1 N1 N2 107.17(18) . . ?
C1 N1 Ag1 133.03(16) . . ?
N2 N1 Ag1 119.80(14) . . ?
C5 N2 N1 105.70(18) . . ?
C5 N2 Ag2 141.80(16) . . ?
N1 N2 Ag2 111.84(13) . . ?
C1 N3 C5 103.57(19) . . ?
C1 N3 Ag3 128.07(16) . 4_666 ?
C5 N3 Ag3 128.36(15) . 4_666 ?
C9 N4 N5 105.45(18) . . ?
C9 N4 Ag2 134.80(15) . . ?
N5 N4 Ag2 117.02(13) . . ?
C13 N5 N4 106.44(18) . . ?
C13 N5 Ag1 131.42(16) . 3_656 ?
N4 N5 Ag1 119.52(14) . 3_656 ?
C13 N6 C9 102.79(19) . . ?
C13 N6 Ag3 130.95(16) . 1_655 ?
C9 N6 Ag3 125.83(15) . 1_655 ?
C17 N7 N8 106.46(18) . . ?
C17 N7 Ag2 130.70(15) . . ?
N8 N7 Ag2 120.68(13) . . ?
C21 N8 N7 106.15(18) . . ?
C21 N8 Ag2 123.93(15) . 3_656 ?
N7 N8 Ag2 123.24(14) . 3_656 ?
C21 N9 C17 102.62(19) . . ?
C21 N9 Ag3 126.15(16) . . ?
C17 N9 Ag3 130.36(15) . . ?
N1 C1 N3 111.4(2) . . ?
N1 C1 C2 124.5(2) . . ?
N3 C1 C2 124.1(2) . . ?
C3B C2 C1 113.7(4) . . ?
C3B C2 C3A 26.6(6) . . ?
C1 C2 C3A 110.3(6) . . ?
C3B C2 H2A 84.2 . . ?
C1 C2 H2A 109.6 . . ?
C3A C2 H2A 109.6 . . ?
C3B C2 H2B 127.4 . . ?
C1 C2 H2B 109.6 . . ?
C3A C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3A C4A 101.7(11) . . ?
C2 C3A H3A1 111.4 . . ?
C4A C3A H3A1 111.4 . . ?
C2 C3A H3A2 111.4 . . ?
C4A C3A H3A2 111.4 . . ?
H3A1 C3A H3A2 109.3 . . ?
C4B C3B C2 142.3(9) . . ?
C4B C3B H3B1 101.4 . . ?
C2 C3B H3B1 101.4 . . ?
C4B C3B H3B2 101.4 . . ?
C2 C3B H3B2 101.4 . . ?
H3B1 C3B H3B2 104.6 . . ?
C3B C4B H4B1 109.5 . . ?
C3B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C3B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
N2 C5 N3 112.1(2) . . ?
N2 C5 C6 124.7(2) . . ?
N3 C5 C6 123.2(2) . . ?
C7 C6 C5 111.4(4) . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C8 103.1(6) . . ?
C6 C7 H7A 111.1 . . ?
C8 C7 H7A 111.1 . . ?
C6 C7 H7B 111.1 . . ?
C8 C7 H7B 111.1 . . ?
H7A C7 H7B 109.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 N6 113.28(19) . . ?
N4 C9 C10 122.2(2) . . ?
N6 C9 C10 124.4(2) . . ?
C9 C10 C11 111.6(3) . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 112.7(4) . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 N6 112.0(2) . . ?
N5 C13 C14 123.0(2) . . ?
N6 C13 C14 124.9(2) . . ?
C15A C14 C15B 32.2(10) . . ?
C15A C14 C13 119.2(8) . . ?
C15B C14 C13 113.9(4) . . ?
C15A C14 H14A 107.5 . . ?
C15B C14 H14A 80.3 . . ?
C13 C14 H14A 107.5 . . ?
C15A C14 H14B 107.5 . . ?
C15B C14 H14B 133.4 . . ?
C13 C14 H14B 107.5 . . ?
H14A C14 H14B 107.0 . . ?
C16A C15A C14 140(2) . . ?
C16A C15A H15A 102.0 . . ?
C14 C15A H15A 102.0 . . ?
C16A C15A H15B 101.9 . . ?
C14 C15A H15B 101.9 . . ?
H15A C15A H15B 104.7 . . ?
C14 C15B C16B 110.7(6) . . ?
C14 C15B H15C 109.5 . . ?
C16B C15B H15C 109.5 . . ?
C14 C15B H15D 109.5 . . ?
C16B C15B H15D 109.5 . . ?
H15C C15B H15D 108.1 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N7 C17 N9 112.3(2) . . ?
N7 C17 C18 123.6(2) . . ?
N9 C17 C18 124.1(2) . . ?
C19 C18 C17 113.9(3) . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C18 113.4(4) . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N8 C21 N9 112.5(2) . . ?
N8 C21 C22 123.4(2) . . ?
N9 C21 C22 124.1(2) . . ?
C23 C22 C21 113.2(3) . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 C24 107.9(5) . . ?
C22 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
C22 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Ag1 Ag2 N4 -34.04(16) 3_656 . . . ?
N1 Ag1 Ag2 N4 158.28(15) . . . . ?
N5 Ag1 Ag2 N2 170.61(9) 3_656 . . . ?
N1 Ag1 Ag2 N2 2.92(8) . . . . ?
N5 Ag1 Ag2 N7 54.99(9) 3_656 . . . ?
N1 Ag1 Ag2 N7 -112.70(8) . . . . ?
N5 Ag1 Ag2 N8 -64.56(10) 3_656 . . 3_656 ?
N1 Ag1 Ag2 N8 127.75(8) . . . 3_656 ?
N5 Ag1 N1 C1 20.5(4) 3_656 . . . ?
Ag2 Ag1 N1 C1 174.3(2) . . . . ?
N5 Ag1 N1 N2 -158.83(19) 3_656 . . . ?
Ag2 Ag1 N1 N2 -5.05(14) . . . . ?
C1 N1 N2 C5 0.4(3) . . . . ?
Ag1 N1 N2 C5 179.92(16) . . . . ?
C1 N1 N2 Ag2 -172.41(15) . . . . ?
Ag1 N1 N2 Ag2 7.09(19) . . . . ?
N4 Ag2 N2 C5 18.4(3) . . . . ?
N7 Ag2 N2 C5 -108.2(3) . . . . ?
N8 Ag2 N2 C5 144.4(3) 3_656 . . . ?
Ag1 Ag2 N2 C5 -173.2(3) . . . . ?
N4 Ag2 N2 N1 -172.84(13) . . . . ?
N7 Ag2 N2 N1 60.63(15) . . . . ?
N8 Ag2 N2 N1 -46.78(15) 3_656 . . . ?
Ag1 Ag2 N2 N1 -4.45(12) . . . . ?
N2 Ag2 N4 C9 4.4(3) . . . . ?
N7 Ag2 N4 C9 131.7(2) . . . . ?
N8 Ag2 N4 C9 -118.4(2) 3_656 . . . ?
Ag1 Ag2 N4 C9 -144.10(17) . . . . ?
N2 Ag2 N4 N5 -153.77(14) . . . . ?
N7 Ag2 N4 N5 -26.41(16) . . . . ?
N8 Ag2 N4 N5 83.47(16) 3_656 . . . ?
Ag1 Ag2 N4 N5 57.8(2) . . . . ?
C9 N4 N5 C13 0.2(2) . . . . ?
Ag2 N4 N5 C13 164.31(15) . . . . ?
C9 N4 N5 Ag1 163.92(15) . . . 3_656 ?
Ag2 N4 N5 Ag1 -32.0(2) . . . 3_656 ?
N4 Ag2 N7 C17 -84.3(2) . . . . ?
N2 Ag2 N7 C17 59.9(2) . . . . ?
N8 Ag2 N7 C17 163.1(2) 3_656 . . . ?
Ag1 Ag2 N7 C17 116.3(2) . . . . ?
N4 Ag2 N7 N8 76.62(17) . . . . ?
N2 Ag2 N7 N8 -139.19(16) . . . . ?
N8 Ag2 N7 N8 -36.1(2) 3_656 . . . ?
Ag1 Ag2 N7 N8 -82.80(16) . . . . ?
C17 N7 N8 C21 0.2(3) . . . . ?
Ag2 N7 N8 C21 -164.80(16) . . . . ?
C17 N7 N8 Ag2 -152.01(17) . . . 3_656 ?
Ag2 N7 N8 Ag2 43.0(2) . . . 3_656 ?
N3 Ag3 N9 C21 -124.3(2) 4_565 . . . ?
N6 Ag3 N9 C21 57.0(2) 1_455 . . . ?
N3 Ag3 N9 C17 68.3(2) 4_565 . . . ?
N6 Ag3 N9 C17 -110.4(2) 1_455 . . . ?
N2 N1 C1 N3 -1.1(3) . . . . ?
Ag1 N1 C1 N3 179.53(16) . . . . ?
N2 N1 C1 C2 179.9(2) . . . . ?
Ag1 N1 C1 C2 0.5(4) . . . . ?
C5 N3 C1 N1 1.2(3) . . . . ?
Ag3 N3 C1 N1 -178.03(15) 4_666 . . . ?
C5 N3 C1 C2 -179.7(3) . . . . ?
Ag3 N3 C1 C2 1.0(4) 4_666 . . . ?
N1 C1 C2 C3B 87.8(5) . . . . ?
N3 C1 C2 C3B -91.1(5) . . . . ?
N1 C1 C2 C3A 116.3(6) . . . . ?
N3 C1 C2 C3A -62.6(6) . . . . ?
C3B C2 C3A C4A -59.8(15) . . . . ?
C1 C2 C3A C4A -162.5(9) . . . . ?
C1 C2 C3B C4B 11.1(19) . . . . ?
C3A C2 C3B C4B -77(2) . . . . ?
N1 N2 C5 N3 0.4(3) . . . . ?
Ag2 N2 C5 N3 169.55(18) . . . . ?
N1 N2 C5 C6 178.1(3) . . . . ?
Ag2 N2 C5 C6 -12.7(4) . . . . ?
C1 N3 C5 N2 -1.0(3) . . . . ?
Ag3 N3 C5 N2 178.29(15) 4_666 . . . ?
C1 N3 C5 C6 -178.8(3) . . . . ?
Ag3 N3 C5 C6 0.5(4) 4_666 . . . ?
N2 C5 C6 C7 94.4(4) . . . . ?
N3 C5 C6 C7 -88.0(4) . . . . ?
C5 C6 C7 C8 179.2(5) . . . . ?
N5 N4 C9 N6 0.4(3) . . . . ?
Ag2 N4 C9 N6 -159.45(16) . . . . ?
N5 N4 C9 C10 -176.0(2) . . . . ?
Ag2 N4 C9 C10 24.1(4) . . . . ?
C13 N6 C9 N4 -0.9(3) . . . . ?
Ag3 N6 C9 N4 -174.07(15) 1_655 . . . ?
C13 N6 C9 C10 175.5(2) . . . . ?
Ag3 N6 C9 C10 2.3(3) 1_655 . . . ?
N4 C9 C10 C11 75.5(3) . . . . ?
N6 C9 C10 C11 -100.5(3) . . . . ?
C9 C10 C11 C12 -176.1(4) . . . . ?
N4 N5 C13 N6 -0.8(3) . . . . ?
Ag1 N5 C13 N6 -161.78(16) 3_656 . . . ?
N4 N5 C13 C14 -179.0(3) . . . . ?
Ag1 N5 C13 C14 20.0(4) 3_656 . . . ?
C9 N6 C13 N5 1.0(3) . . . . ?
Ag3 N6 C13 N5 173.71(16) 1_655 . . . ?
C9 N6 C13 C14 179.2(3) . . . . ?
Ag3 N6 C13 C14 -8.1(4) 1_655 . . . ?
N5 C13 C14 C15A 76.5(12) . . . . ?
N6 C13 C14 C15A -101.5(12) . . . . ?
N5 C13 C14 C15B 112.1(5) . . . . ?
N6 C13 C14 C15B -65.9(5) . . . . ?
C15B C14 C15A C16A -95(4) . . . . ?
C13 C14 C15A C16A -5(5) . . . . ?
C15A C14 C15B C16B -73.6(16) . . . . ?
C13 C14 C15B C16B 179.2(5) . . . . ?
N8 N7 C17 N9 -0.4(3) . . . . ?
Ag2 N7 C17 N9 162.52(16) . . . . ?
N8 N7 C17 C18 180.0(3) . . . . ?
Ag2 N7 C17 C18 -17.1(4) . . . . ?
C21 N9 C17 N7 0.4(3) . . . . ?
Ag3 N9 C17 N7 170.03(16) . . . . ?
C21 N9 C17 C18 -179.9(3) . . . . ?
Ag3 N9 C17 C18 -10.3(4) . . . . ?
N7 C17 C18 C19 112.6(3) . . . . ?
N9 C17 C18 C19 -67.0(4) . . . . ?
C17 C18 C19 C20 -58.5(5) . . . . ?
N7 N8 C21 N9 0.1(3) . . . . ?
Ag2 N8 C21 N9 152.03(16) 3_656 . . . ?
N7 N8 C21 C22 -178.2(3) . . . . ?
Ag2 N8 C21 C22 -26.3(4) 3_656 . . . ?
C17 N9 C21 N8 -0.3(3) . . . . ?
Ag3 N9 C21 N8 -170.49(16) . . . . ?
C17 N9 C21 C22 178.0(3) . . . . ?
Ag3 N9 C21 C22 7.8(4) . . . . ?
N8 C21 C22 C23 -108.5(4) . . . . ?
N9 C21 C22 C23 73.4(4) . . . . ?
C21 C22 C23 C24 177.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        28.23
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.066

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

data_AgiPr2tz
_database_code_depnum_ccdc_archive 'CCDC 696693'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H14 Ag N3'
_chemical_formula_weight         260.09

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'
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   P6(2)22

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

_cell_length_a                   11.932(3)
_cell_length_b                   11.932
_cell_length_c                   12.776(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1575.2(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    1.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7291
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  R-AXIS-IV
_diffrn_measurement_method       'Oscillation frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6401
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         27.48
_reflns_number_total             1219
_reflns_number_gt                1185
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       RAXIS
_computing_cell_refinement       RAXIS
_computing_data_reduction        RAXIS
_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)+(0.0400P)²+1.5927P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0280(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.55(8)
_refine_ls_number_reflns         1219
_refine_ls_number_parameters     61
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0761
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.0000 1.0000 0.1667 0.03411(18) Uani 1 4 d S . .
Ag2 Ag 0.5000 1.0000 0.0000 0.0431(2) Uani 1 4 d S . .
C1 C 0.2341(4) 0.9594(4) 0.0768(2) 0.0352(7) Uani 1 1 d . . .
C2 C 0.2411(4) 0.9052(5) 0.1815(3) 0.0486(11) Uani 1 1 d . . .
H2 H 0.1579 0.8760 0.2163 0.058 Uiso 1 1 calc R . .
C3 C 0.3445(6) 1.0096(7) 0.2502(3) 0.0656(14) Uani 1 1 d . . .
H3A H 0.3264 1.0789 0.2589 0.098 Uiso 1 1 calc R . .
H3B H 0.4276 1.0422 0.2177 0.098 Uiso 1 1 calc R . .
H3C H 0.3448 0.9737 0.3173 0.098 Uiso 1 1 calc R . .
C4 C 0.2573(6) 0.7874(6) 0.1695(4) 0.0686(15) Uani 1 1 d . . .
H4A H 0.1899 0.7249 0.1254 0.103 Uiso 1 1 calc R . .
H4B H 0.2524 0.7500 0.2371 0.103 Uiso 1 1 calc R . .
H4C H 0.3400 0.8130 0.1385 0.103 Uiso 1 1 calc R . .
N1 N 0.1341(3) 0.9740(3) 0.0500(2) 0.0332(7) Uani 1 1 d . . .
N2 N 0.3243(3) 1.0000 0.0000 0.0370(10) Uani 1 2 d S . .


_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 2.319(3) 7_575 ?
Ag1 N1 2.319(3) 8 ?
Ag1 N1 2.319(3) 2_575 ?
Ag1 N1 2.319(3) . ?
Ag2 N2 2.097(3) . ?
Ag2 N2 2.097(3) 2_675 ?
C1 N1 1.333(4) . ?
C1 N2 1.354(4) . ?
C1 C2 1.506(5) . ?
C2 C3 1.518(7) . ?
C2 C4 1.520(6) . ?
N1 N1 1.385(6) 5_675 ?
N2 C1 1.354(4) 5_675 ?

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 N1 99.97(14) 7_575 8 ?
N1 Ag1 N1 122.77(16) 7_575 2_575 ?
N1 Ag1 N1 106.59(16) 8 2_575 ?
N1 Ag1 N1 106.59(16) 7_575 . ?
N1 Ag1 N1 122.77(16) 8 . ?
N1 Ag1 N1 99.97(14) 2_575 . ?
N2 Ag2 N2 180.0 . 2_675 ?
N1 C1 N2 111.7(3) . . ?
N1 C1 C2 122.0(3) . . ?
N2 C1 C2 126.3(3) . . ?
C1 C2 C3 111.0(4) . . ?
C1 C2 C4 111.6(4) . . ?
C3 C2 C4 112.9(4) . . ?
C1 N1 N1 106.28(19) . 5_675 ?
C1 N1 Ag1 125.1(2) . . ?
N1 N1 Ag1 123.20(16) 5_675 . ?
C1 N2 C1 104.0(4) 5_675 . ?
C1 N2 Ag2 128.01(19) 5_675 . ?
C1 N2 Ag2 128.01(19) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.076

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

data_AgPh2tz
_database_code_depnum_ccdc_archive 'CCDC 696694'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H10 Ag N3'
_chemical_formula_weight         328.12

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I-42d

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   13.6784(19)
_cell_length_b                   13.6784(19)
_cell_length_c                   39.742(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7436(2)
_cell_formula_units_Z            24
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3888
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6107
_exptl_absorpt_correction_T_max  0.7286
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  R-AXIS-IV
_diffrn_measurement_method       'Oscillation frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14638
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         27.56
_reflns_number_total             4276
_reflns_number_gt                4109
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       RAXIS
_computing_cell_refinement       RAXIS
_computing_data_reduction        RAXIS
_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)+(0.0275P)²+16.3639P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00106(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(4)
_refine_ls_number_reflns         4276
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_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 0.11464(2) 0.62119(2) 0.250724(11) 0.03188(9) Uani 1 1 d . . .
Ag2 Ag 0.5000 0.5000 0.343860(7) 0.02642(9) Uani 1 2 d S . .
N1 N 0.2300(2) 0.5561(2) 0.28140(9) 0.0250(7) Uani 1 1 d . . .
N2 N 0.2423(2) 0.4579(2) 0.27567(9) 0.0278(7) Uani 1 1 d . . .
N3 N 0.35855(18) 0.5046(3) 0.31164(6) 0.0257(5) Uani 1 1 d . . .
N4 N 0.5000 0.5000 0.40155(8) 0.0251(7) Uani 1 2 d S . .
N5 N 0.4899(3) 0.45078(19) 0.45533(6) 0.0266(6) Uani 1 1 d . . .
C1 C 0.3178(3) 0.4296(3) 0.29405(9) 0.0242(7) Uani 1 1 d . . .
C2 C 0.3003(3) 0.5823(3) 0.30291(9) 0.0240(7) Uani 1 1 d . . .
C3 C 0.4835(2) 0.4239(2) 0.42301(8) 0.0243(7) Uani 1 1 d . . .
C4 C 0.3509(3) 0.3270(3) 0.29293(9) 0.0271(7) Uani 1 1 d . . .
C5 C 0.4475(3) 0.3021(3) 0.28730(12) 0.0405(9) Uani 1 1 d . . .
H5 H 0.4946 0.3510 0.2859 0.049 Uiso 1 1 calc R . .
C6 C 0.4749(3) 0.2057(4) 0.28372(13) 0.0519(13) Uani 1 1 d . . .
H6 H 0.5402 0.1899 0.2801 0.062 Uiso 1 1 calc R . .
C7 C 0.4051(4) 0.1321(4) 0.28556(13) 0.0510(12) Uani 1 1 d . . .
H7 H 0.4235 0.0671 0.2830 0.061 Uiso 1 1 calc R . .
C8 C 0.3089(4) 0.1556(3) 0.29123(12) 0.0439(10) Uani 1 1 d . . .
H8 H 0.2619 0.1066 0.2924 0.053 Uiso 1 1 calc R . .
C9 C 0.2821(4) 0.2531(3) 0.29518(12) 0.0339(9) Uani 1 1 d . . .
H9 H 0.2171 0.2688 0.2994 0.041 Uiso 1 1 calc R . .
C10 C 0.3089(3) 0.6827(3) 0.31576(9) 0.0275(7) Uani 1 1 d . . .
C11 C 0.2706(4) 0.7608(4) 0.29743(13) 0.0360(10) Uani 1 1 d . . .
H11 H 0.2393 0.7486 0.2771 0.043 Uiso 1 1 calc R . .
C12 C 0.2781(4) 0.8559(3) 0.30888(12) 0.0465(11) Uani 1 1 d . . .
H12 H 0.2520 0.9071 0.2964 0.056 Uiso 1 1 calc R . .
C13 C 0.3250(4) 0.8746(3) 0.33928(13) 0.0530(12) Uani 1 1 d . . .
H13 H 0.3312 0.9384 0.3470 0.064 Uiso 1 1 calc R . .
C14 C 0.3621(4) 0.7982(4) 0.35779(12) 0.0515(12) Uani 1 1 d . . .
H14 H 0.3932 0.8107 0.3781 0.062 Uiso 1 1 calc R . .
C15 C 0.3537(3) 0.7031(3) 0.34653(10) 0.0373(9) Uani 1 1 d . . .
H15 H 0.3782 0.6522 0.3596 0.045 Uiso 1 1 calc R . .
C16 C 0.4601(3) 0.3223(3) 0.41381(8) 0.0281(7) Uani 1 1 d . . .
C17 C 0.4887(4) 0.2463(3) 0.43489(9) 0.0360(8) Uani 1 1 d . . .
H17 H 0.5257 0.2602 0.4539 0.043 Uiso 1 1 calc R . .
C18 C 0.4631(3) 0.1506(3) 0.42809(11) 0.0461(11) Uani 1 1 d . . .
H18 H 0.4825 0.1006 0.4425 0.055 Uiso 1 1 calc R . .
C19 C 0.4085(4) 0.1297(4) 0.39966(13) 0.0523(12) Uani 1 1 d . . .
H19 H 0.3912 0.0655 0.3949 0.063 Uiso 1 1 calc R . .
C20 C 0.3799(4) 0.2035(4) 0.37847(12) 0.0497(12) Uani 1 1 d . . .
H20 H 0.3438 0.1890 0.3593 0.060 Uiso 1 1 calc R . .
C21 C 0.4046(3) 0.2998(3) 0.38560(9) 0.0381(9) Uani 1 1 d . . .
H21 H 0.3839 0.3496 0.3714 0.046 Uiso 1 1 calc R . .


_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 2.184(3) . ?
Ag1 N2 2.198(3) 12 ?
Ag1 N5 2.523(3) 7_564 ?
Ag1 N5 2.633(3) 6_465 ?
Ag1 Ag1 3.2277(6) 11_455 ?
Ag1 Ag1 3.2277(6) 12 ?
Ag2 N4 2.293(3) . ?
Ag2 N3 2.321(2) 2_665 ?
Ag2 N3 2.321(2) . ?
N1 C2 1.335(5) . ?
N1 N2 1.373(4) . ?
N2 C1 1.323(5) . ?
N2 Ag1 2.198(3) 11_455 ?
N3 C1 1.360(5) . ?
N3 C2 1.374(5) . ?
N4 C3 1.364(4) . ?
N4 C3 1.364(4) 2_665 ?
N5 C3 1.339(4) . ?
N5 N5 1.375(5) 2_665 ?
N5 Ag1 2.523(3) 15_554 ?
N5 Ag1 2.633(3) 6_565 ?
C1 C4 1.475(5) . ?
C2 C10 1.469(5) . ?
C3 C16 1.472(5) . ?
C4 C9 1.384(6) . ?
C4 C5 1.383(5) . ?
C5 C6 1.378(6) . ?
C6 C7 1.389(7) . ?
C7 C8 1.374(7) . ?
C8 C9 1.392(6) . ?
C10 C15 1.396(5) . ?
C10 C11 1.396(6) . ?
C11 C12 1.383(6) . ?
C12 C13 1.391(7) . ?
C13 C14 1.375(7) . ?
C14 C15 1.380(6) . ?
C16 C21 1.388(5) . ?
C16 C17 1.392(5) . ?
C17 C18 1.382(6) . ?
C18 C19 1.384(7) . ?
C19 C20 1.371(7) . ?
C20 C21 1.390(6) . ?

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 N2 154.16(10) . 12 ?
N1 Ag1 N5 114.21(11) . 7_564 ?
N2 Ag1 N5 87.27(12) 12 7_564 ?
N1 Ag1 N5 86.89(12) . 6_465 ?
N2 Ag1 N5 107.81(11) 12 6_465 ?
N5 Ag1 N5 91.11(11) 7_564 6_465 ?
N1 Ag1 Ag1 65.32(8) . 11_455 ?
N2 Ag1 Ag1 139.24(9) 12 11_455 ?
N5 Ag1 Ag1 52.79(8) 7_564 11_455 ?
N5 Ag1 Ag1 69.89(6) 6_465 11_455 ?
N1 Ag1 Ag1 136.13(9) . 12 ?
N2 Ag1 Ag1 63.97(8) 12 12 ?
N5 Ag1 Ag1 67.42(6) 7_564 12 ?
N5 Ag1 Ag1 49.73(8) 6_465 12 ?
Ag1 Ag1 Ag1 89.982(1) 11_455 12 ?
N4 Ag2 N3 123.48(6) . 2_665 ?
N4 Ag2 N3 123.48(6) . . ?
N3 Ag2 N3 113.04(13) 2_665 . ?
C2 N1 N2 106.3(3) . . ?
C2 N1 Ag1 140.2(2) . . ?
N2 N1 Ag1 113.3(3) . . ?
C1 N2 N1 106.9(3) . . ?
C1 N2 Ag1 136.1(3) . 11_455 ?
N1 N2 Ag1 115.4(3) . 11_455 ?
C1 N3 C2 102.5(2) . . ?
C1 N3 Ag2 127.2(3) . . ?
C2 N3 Ag2 130.1(3) . . ?
C3 N4 C3 102.6(3) . 2_665 ?
C3 N4 Ag2 128.69(17) . . ?
C3 N4 Ag2 128.69(17) 2_665 . ?
C3 N5 N5 106.37(18) . 2_665 ?
C3 N5 Ag1 123.4(2) . 15_554 ?
N5 N5 Ag1 118.0(2) 2_665 15_554 ?
C3 N5 Ag1 125.1(2) . 6_565 ?
N5 N5 Ag1 103.6(3) 2_665 6_565 ?
Ag1 N5 Ag1 77.48(7) 15_554 6_565 ?
N2 C1 N3 112.5(3) . . ?
N2 C1 C4 120.0(3) . . ?
N3 C1 C4 127.4(3) . . ?
N1 C2 N3 111.8(3) . . ?
N1 C2 C10 122.1(3) . . ?
N3 C2 C10 126.0(3) . . ?
N5 C3 N4 112.3(3) . . ?
N5 C3 C16 120.7(3) . . ?
N4 C3 C16 126.9(3) . . ?
C9 C4 C5 118.7(4) . . ?
C9 C4 C1 119.0(3) . . ?
C5 C4 C1 122.1(3) . . ?
C6 C5 C4 120.8(4) . . ?
C5 C6 C7 120.1(4) . . ?
C8 C7 C6 119.8(4) . . ?
C7 C8 C9 119.7(4) . . ?
C4 C9 C8 120.9(4) . . ?
C15 C10 C11 118.0(4) . . ?
C15 C10 C2 121.8(3) . . ?
C11 C10 C2 120.2(3) . . ?
C12 C11 C10 121.4(4) . . ?
C11 C12 C13 119.5(4) . . ?
C14 C13 C12 119.7(4) . . ?
C13 C14 C15 120.8(4) . . ?
C14 C15 C10 120.6(4) . . ?
C21 C16 C17 118.3(4) . . ?
C21 C16 C3 121.9(3) . . ?
C17 C16 C3 119.7(3) . . ?
C18 C17 C16 121.3(4) . . ?
C17 C18 C19 119.4(4) . . ?
C20 C19 C18 120.3(4) . . ?
C19 C20 C21 120.2(4) . . ?
C16 C21 C20 120.5(4) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.084

#==========================================END


