# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_dm13707

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H2 Ag N5'
_chemical_formula_weight         191.95

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   3.4771(8)
_cell_length_b                   10.671(2)
_cell_length_c                   10.220(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.143(4)
_cell_angle_gamma                90
_cell_volume                     378.22(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    557
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      26.76

_exptl_crystal_description       ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.371
_exptl_crystal_F_000             360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    5.151
_shelx_estimated_absorpt_T_min   0.307
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4981
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   twinabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            882
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.763
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             882
_reflns_number_gt                786
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         882
_refine_ls_number_parameters     65
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0965
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.160
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.71795(15) 0.86844(4) 1.10852(4) 0.0118(2) Uani 1 1 d . . . . .
C1 C 0.2342(19) 0.7278(6) 0.8656(6) 0.0093(13) Uani 1 1 d . . . . .
N1 N 0.3590(17) 0.8336(5) 0.9250(5) 0.0089(11) Uani 1 1 d . . . . .
N2 N 0.2641(18) 0.9250(5) 0.8372(5) 0.0120(12) Uani 1 1 d . . . . .
N3 N 0.1013(17) 0.8772(4) 0.7301(5) 0.0118(11) Uani 1 1 d . . . . .
N4 N 0.0743(17) 0.7514(4) 0.7451(5) 0.0085(11) Uani 1 1 d . . . . .
N5 N 0.2929(18) 0.6108(5) 0.9195(5) 0.0146(12) Uani 1 1 d . . . . .
H5A H 0.2232 0.5436 0.8737 0.018 Uiso 1 1 calc R U . . .
H5B H 0.4003 0.6029 0.9997 0.018 Uiso 1 1 calc R U . . .

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 0.0157(3) 0.0102(3) 0.0086(3) 0.00039(17) -0.0053(2) 0.0006(2)
C1 0.005(3) 0.014(3) 0.009(3) -0.001(2) 0.001(2) 0.001(3)
N1 0.009(3) 0.010(2) 0.006(2) -0.001(2) -0.005(2) -0.002(2)
N2 0.016(3) 0.011(3) 0.009(2) -0.001(2) -0.004(2) 0.001(2)
N3 0.014(3) 0.009(3) 0.012(2) 0.001(2) -0.005(2) -0.001(3)
N4 0.009(3) 0.009(2) 0.007(2) -0.002(2) 0.000(2) -0.001(2)
N5 0.020(3) 0.015(3) 0.008(2) -0.003(2) -0.008(2) 0.000(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N4 2.207(5) 4_676 ?
Ag1 N1 2.208(5) . ?
Ag1 N2 2.273(5) 3_677 ?
C1 N4 1.338(8) . ?
C1 N1 1.338(8) . ?
C1 N5 1.374(8) . ?
N1 N2 1.351(8) . ?
N2 N3 1.299(7) . ?
N2 Ag1 2.273(5) 3_677 ?
N3 N4 1.354(6) . ?
N4 Ag1 2.207(5) 4_475 ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ag1 N1 134.16(19) 4_676 . ?
N4 Ag1 N2 113.79(19) 4_676 3_677 ?
N1 Ag1 N2 112.0(2) . 3_677 ?
N4 C1 N1 111.0(6) . . ?
N4 C1 N5 125.4(6) . . ?
N1 C1 N5 123.4(6) . . ?
C1 N1 N2 104.6(5) . . ?
C1 N1 Ag1 132.2(5) . . ?
N2 N1 Ag1 122.6(4) . . ?
N3 N2 N1 110.3(5) . . ?
N3 N2 Ag1 126.1(4) . 3_677 ?
N1 N2 Ag1 122.5(4) . 3_677 ?
N2 N3 N4 108.9(5) . . ?
C1 N4 N3 105.2(5) . . ?
C1 N4 Ag1 130.6(4) . 4_475 ?
N3 N4 Ag1 122.9(4) . 4_475 ?
C1 N5 H5A 120.0 . . ?
C1 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?

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
N4 C1 N1 N2 1.0(8) . . . . ?
N5 C1 N1 N2 176.4(6) . . . . ?
N4 C1 N1 Ag1 -170.1(5) . . . . ?
N5 C1 N1 Ag1 5.3(10) . . . . ?
C1 N1 N2 N3 -1.5(8) . . . . ?
Ag1 N1 N2 N3 170.7(4) . . . . ?
C1 N1 N2 Ag1 167.0(5) . . . 3_677 ?
Ag1 N1 N2 Ag1 -20.8(7) . . . 3_677 ?
N1 N2 N3 N4 1.5(8) . . . . ?
Ag1 N2 N3 N4 -166.5(4) 3_677 . . . ?
N1 C1 N4 N3 -0.2(8) . . . . ?
N5 C1 N4 N3 -175.4(7) . . . . ?
N1 C1 N4 Ag1 -167.0(5) . . . 4_475 ?
N5 C1 N4 Ag1 17.7(10) . . . 4_475 ?
N2 N3 N4 C1 -0.8(8) . . . . ?
N2 N3 N4 Ag1 167.3(4) . . . 4_475 ?

_refine_diff_density_max         0.971
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.299

_shelxl_version_number           2013-4

_shelx_res_file                  
; 
TITL dm13707 in P2(1)/c 
CELL 0.71073 3.4771 10.6707 10.2204 90.000 94.143 90.000 
ZERR 4.00 0.0008 0.0024 0.0022 0.000 0.004 0.000 
LATT 1 
SYMM -x, y+1/2, -z+1/2 
SFAC C  H  N  Ag 
UNIT 4  8  20  4 
L.S. 4 
ACTA 
BOND $H 
FMAP 2 
PLAN 5 
wpdb -1 
conf 
SIZE 0.010 0.020 0.300 
TEMP -133 
WGHT    0.054000 
BASF   0.41835 
FVAR       0.64150 
AG1   4    0.717947    0.868444    1.108519    11.00000    0.01574    0.01023 = 
         0.00861    0.00039   -0.00528    0.00060 
C1    1    0.234233    0.727847    0.865621    11.00000    0.00502    0.01416 = 
         0.00877   -0.00086    0.00127    0.00110 
N1    3    0.358958    0.833567    0.925047    11.00000    0.00927    0.01035 = 
         0.00628   -0.00066   -0.00512   -0.00178 
N2    3    0.264112    0.925001    0.837159    11.00000    0.01576    0.01075 = 
         0.00883   -0.00145   -0.00360    0.00057 
N3    3    0.101308    0.877163    0.730141    11.00000    0.01357    0.00933 = 
         0.01155    0.00097   -0.00467   -0.00068 
N4    3    0.074322    0.751417    0.745076    11.00000    0.00903    0.00897 = 
         0.00740   -0.00197   -0.00003   -0.00099 
N5    3    0.292936    0.610761    0.919459    11.00000    0.01974    0.01482 = 
         0.00795   -0.00278   -0.00800   -0.00025 
AFIX  93 
H5A   2    0.223157    0.543623    0.873704    11.00000   -1.20000 
H5B   2    0.400299    0.602935    0.999685    11.00000   -1.20000 
AFIX   0 
HKLF 5 1 1 0 0 0 1 0 0 0 1 
  
REM  dm13707 in P2(1)/c 
REM R1 =  0.0338 for     786 Fo > 4sig(Fo)  and  0.0382 for all     882 data 
REM     65 parameters refined using      0 restraints 
  
END 
  
WGHT      0.0546      0.0000 
  
REM Highest difference peak  0.971,  deepest hole -1.564,  1-sigma level  0.299 
Q1    1   0.2534  0.8770  0.7157  11.00000  0.05    0.97 
Q2    1   0.1967  0.6175  0.9982  11.00000  0.05    0.90 
Q3    1   0.2993  0.8974  0.6796  11.00000  0.05    0.86 
Q4    1   0.6358  0.9084  0.7573  11.00000  0.05    0.86 
Q5    1   0.7056  0.7732  1.0844  11.00000  0.05    0.83 
;
_shelx_res_checksum              95723
_database_code_depnum_ccdc_archive 'CCDC 1004250'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mo_dm13706_0m

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H8 Ag N7'
_chemical_formula_weight         250.03

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   4.5401(6)
_cell_length_b                   11.0469(15)
_cell_length_c                   14.585(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.647(2)
_cell_angle_gamma                90
_cell_volume                     730.02(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    2669
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      30.53

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.275
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.705
_shelx_estimated_absorpt_T_min   0.497
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6002
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7072
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.314
_diffrn_reflns_theta_max         30.573
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2234
_reflns_number_gt                1914
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2234
_refine_ls_number_parameters     116
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.49960(5) 0.40949(2) 0.31122(2) 0.02273(8) Uani 1 1 d . . . . .
N1 N 0.1715(5) 0.4625(2) 0.19664(16) 0.0189(4) Uani 1 1 d . . . . .
N2 N 0.2679(5) 0.7314(2) 0.16463(16) 0.0173(4) Uani 1 1 d . . . . .
N3 N 0.7859(5) 0.57565(19) 0.37152(15) 0.0180(4) Uani 1 1 d . . . . .
N4 N 0.9747(5) 0.6586(2) 0.34425(16) 0.0193(4) Uani 1 1 d . . . . .
N5 N 1.0504(5) 0.7331(2) 0.41391(16) 0.0205(5) Uani 1 1 d . . . . .
N6 N 0.9105(5) 0.6989(2) 0.48768(16) 0.0183(4) Uani 1 1 d . . . . .
N7 N 0.5750(5) 0.54166(19) 0.51943(14) 0.0150(4) Uani 1 1 d . . . . .
C1 C 0.7522(6) 0.6032(2) 0.45928(17) 0.0149(5) Uani 1 1 d . . . . .
C2 C 0.2918(7) 0.5157(2) 0.11361(19) 0.0236(6) Uani 1 1 d . . . . .
H2A H 0.1279 0.5314 0.0671 0.028 Uiso 1 1 calc R U . . .
H2B H 0.4278 0.4570 0.0872 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4555(6) 0.6328(2) 0.13522(19) 0.0191(5) Uani 1 1 d . . . . .
H3A H 0.6116 0.6172 0.1843 0.023 Uiso 1 1 calc R U . . .
H3B H 0.5535 0.6591 0.0799 0.023 Uiso 1 1 calc R U . . .
H1N H 0.068(9) 0.394(3) 0.177(3) 0.034(11) Uiso 1 1 d . . . . .
H4N H 0.188(8) 0.709(3) 0.211(3) 0.031(10) Uiso 1 1 d . . . . .
H3N H 0.089(10) 0.741(4) 0.127(4) 0.063(14) Uiso 1 1 d . . . . .
H2N H 0.054(8) 0.517(3) 0.222(3) 0.030(9) Uiso 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.02772(13) 0.01769(11) 0.02280(12) 0.00130(7) 0.00166(8) 0.00145(8)
N1 0.0230(11) 0.0141(10) 0.0196(11) -0.0017(8) 0.0025(9) -0.0030(9)
N2 0.0207(11) 0.0164(9) 0.0148(10) 0.0020(8) 0.0022(9) -0.0012(8)
N3 0.0228(11) 0.0170(10) 0.0146(10) 0.0012(8) 0.0047(9) -0.0010(8)
N4 0.0226(11) 0.0175(10) 0.0186(11) 0.0022(8) 0.0061(9) -0.0011(8)
N5 0.0234(12) 0.0175(10) 0.0210(11) 0.0011(8) 0.0041(9) -0.0008(9)
N6 0.0210(11) 0.0172(10) 0.0168(10) -0.0003(8) 0.0014(8) -0.0013(8)
N7 0.0161(10) 0.0157(9) 0.0134(9) 0.0006(8) 0.0031(8) 0.0030(8)
C1 0.0151(11) 0.0157(11) 0.0140(11) 0.0007(8) 0.0021(9) 0.0035(9)
C2 0.0334(15) 0.0210(12) 0.0164(12) -0.0042(10) 0.0025(11) -0.0022(11)
C3 0.0201(13) 0.0194(11) 0.0182(12) 0.0019(10) 0.0047(10) -0.0009(10)

_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 2.244(2) . ?
Ag1 N2 2.250(2) 2_645 ?
Ag1 N3 2.385(2) . ?
Ag1 N7 2.572(2) 3_666 ?
N1 C2 1.481(4) . ?
N1 H1N 0.93(4) . ?
N1 H2N 0.90(4) . ?
N2 C3 1.464(4) . ?
N2 Ag1 2.250(2) 2_655 ?
N2 H4N 0.83(4) . ?
N2 H3N 0.95(5) . ?
N3 N4 1.333(3) . ?
N3 C1 1.334(3) . ?
N4 N5 1.335(3) . ?
N5 N6 1.338(3) . ?
N6 C1 1.329(3) . ?
N7 N7 1.258(4) 3_666 ?
N7 C1 1.403(3) . ?
N7 Ag1 2.572(2) 3_666 ?
C2 C3 1.515(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?

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 128.85(8) . 2_645 ?
N1 Ag1 N3 113.21(8) . . ?
N2 Ag1 N3 112.09(8) 2_645 . ?
N1 Ag1 N7 122.59(8) . 3_666 ?
N2 Ag1 N7 97.02(8) 2_645 3_666 ?
N3 Ag1 N7 65.56(7) . 3_666 ?
C2 N1 Ag1 116.77(18) . . ?
C2 N1 H1N 106(3) . . ?
Ag1 N1 H1N 108(2) . . ?
C2 N1 H2N 109(2) . . ?
Ag1 N1 H2N 104(2) . . ?
H1N N1 H2N 112(4) . . ?
C3 N2 Ag1 114.86(17) . 2_655 ?
C3 N2 H4N 108(3) . . ?
Ag1 N2 H4N 111(3) 2_655 . ?
C3 N2 H3N 114(3) . . ?
Ag1 N2 H3N 111(3) 2_655 . ?
H4N N2 H3N 96(4) . . ?
N4 N3 C1 104.1(2) . . ?
N4 N3 Ag1 139.92(18) . . ?
C1 N3 Ag1 115.89(17) . . ?
N3 N4 N5 109.6(2) . . ?
N4 N5 N6 109.0(2) . . ?
C1 N6 N5 104.4(2) . . ?
N7 N7 C1 112.8(3) 3_666 . ?
N7 N7 Ag1 119.1(2) 3_666 3_666 ?
C1 N7 Ag1 127.91(15) . 3_666 ?
N6 C1 N3 112.8(2) . . ?
N6 C1 N7 120.7(2) . . ?
N3 C1 N7 126.5(2) . . ?
N1 C2 C3 111.7(2) . . ?
N1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 C2 114.2(2) . . ?
N2 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
N2 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?

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
C1 N3 N4 N5 0.0(3) . . . . ?
Ag1 N3 N4 N5 177.1(2) . . . . ?
N3 N4 N5 N6 0.0(3) . . . . ?
N4 N5 N6 C1 0.0(3) . . . . ?
N5 N6 C1 N3 0.0(3) . . . . ?
N5 N6 C1 N7 179.6(2) . . . . ?
N4 N3 C1 N6 0.0(3) . . . . ?
Ag1 N3 C1 N6 -177.96(16) . . . . ?
N4 N3 C1 N7 -179.6(2) . . . . ?
Ag1 N3 C1 N7 2.5(3) . . . . ?
N7 N7 C1 N6 175.7(3) 3_666 . . . ?
Ag1 N7 C1 N6 0.6(3) 3_666 . . . ?
N7 N7 C1 N3 -4.8(4) 3_666 . . . ?
Ag1 N7 C1 N3 -179.87(18) 3_666 . . . ?
Ag1 N1 C2 C3 -61.8(3) . . . . ?
Ag1 N2 C3 C2 -176.41(18) 2_655 . . . ?
N1 C2 C3 N2 -65.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3B N6 0.99 2.68 3.594(4) 154.0 4_575
N1 H1N N4 0.93(4) 2.62(4) 3.466(3) 152(3) 2_645
N1 H1N N5 0.93(4) 2.26(4) 3.136(3) 157(4) 2_645
N2 H4N N4 0.83(4) 2.29(4) 3.118(3) 176(4) 1_455
N2 H3N N6 0.95(5) 2.24(5) 3.058(3) 143(4) 4_475
N1 H2N N3 0.90(4) 2.64(4) 3.421(3) 145(3) 1_455
N1 H2N N4 0.90(4) 2.41(4) 3.221(3) 149(3) 1_455

_refine_diff_density_max         0.536
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.164

_shelxl_version_number           2013-4

_shelx_res_file                  
; 
TITL mo_dm13706_0m in P2(1)/c 
CELL 0.71073 4.5401 11.0469 14.5850 90.000 93.647 90.000 
ZERR 4.00 0.0006 0.0015 0.0021 0.000 0.002 0.000 
LATT 1 
SYMM -x, y+1/2, -z+1/2 
SFAC C  H  N    Ag 
UNIT 12 32 28 4 
L.S. 4 
ACTA 
BOND $H 
FMAP 2 
wpdb -1 
htab 
conf 
PLAN 5 
SIZE 0.040 0.120 0.300 
TEMP -133 
  
REM Instructions for potential hydrogen bonds 
EQIV $1 x, -y+3/2, z-1/2 
HTAB C3 N6_$1 
EQIV $2 -x+1, y-1/2, -z+1/2 
HTAB N1 N4_$2 
HTAB N1 N5_$2 
EQIV $3 x-1, y, z 
HTAB N2 N4_$3 
EQIV $4 x-1, -y+3/2, z-1/2 
HTAB N2 N6_$4 
HTAB N1 N3_$3 
HTAB N1 N4_$3 
WGHT    0.036400 
FVAR       0.18346 
AG1   4    0.499600    0.409487    0.311219    11.00000    0.02772    0.01769 = 
         0.02280    0.00130    0.00166    0.00145 
N1    3    0.171499    0.462501    0.196642    11.00000    0.02302    0.01409 = 
         0.01964   -0.00166    0.00252   -0.00297 
N2    3    0.267868    0.731365    0.164631    11.00000    0.02073    0.01640 = 
         0.01478    0.00197    0.00221   -0.00123 
N3    3    0.785895    0.575654    0.371516    11.00000    0.02276    0.01700 = 
         0.01461    0.00124    0.00468   -0.00099 
N4    3    0.974694    0.658638    0.344251    11.00000    0.02261    0.01750 = 
         0.01856    0.00224    0.00611   -0.00107 
N5    3    1.050446    0.733073    0.413911    11.00000    0.02335    0.01746 = 
         0.02098    0.00109    0.00412   -0.00078 
N6    3    0.910493    0.698923    0.487682    11.00000    0.02097    0.01723 = 
         0.01681   -0.00032    0.00143   -0.00128 
N7    3    0.574969    0.541663    0.519433    11.00000    0.01605    0.01572 = 
         0.01338    0.00059    0.00307    0.00298 
C1    1    0.752248    0.603230    0.459285    11.00000    0.01508    0.01575 = 
         0.01404    0.00066    0.00206    0.00346 
C2    1    0.291794    0.515701    0.113609    11.00000    0.03338    0.02105 = 
         0.01639   -0.00418    0.00255   -0.00224 
AFIX  23 
H2A   2    0.127933    0.531433    0.067073    11.00000   -1.20000 
H2B   2    0.427782    0.457031    0.087180    11.00000   -1.20000 
AFIX   0 
C3    1    0.455516    0.632797    0.135217    11.00000    0.02014    0.01936 = 
         0.01819    0.00193    0.00466   -0.00091 
AFIX  23 
H3A   2    0.611621    0.617186    0.184306    11.00000   -1.20000 
H3B   2    0.553503    0.659098    0.079851    11.00000   -1.20000 
AFIX   0 
H1N   2    0.068167    0.393738    0.177116    11.00000    0.03377 
H4N   2    0.188314    0.708703    0.211155    11.00000    0.03089 
H3N   2    0.089489    0.741083    0.127271    11.00000    0.06288 
H2N   2    0.053823    0.516864    0.222247    11.00000    0.02977 
HKLF 4 1 1 0 0 0 1 0 0 0 1 
  
REM  mo_dm13706_0m in P2(1)/c 
REM R1 =  0.0268 for    1914 Fo > 4sig(Fo)  and  0.0336 for all    2234 data 
REM    116 parameters refined using      0 restraints 
  
END 
  
WGHT      0.0361      0.0000 
  
REM Instructions for potential hydrogen bonds 
HTAB C3 N6_$1 
HTAB N1 N4_$2 
HTAB N1 N5_$2 
HTAB N2 N4_$3 
HTAB N2 N6_$4 
HTAB N1 N3_$3 
HTAB N1 N4_$3 
  
REM Highest difference peak  0.536,  deepest hole -0.963,  1-sigma level  0.164 
Q1    1   0.0101  0.4939  0.2624  11.00000  0.05    0.54 
Q2    1   0.2707  0.5817  0.3080  11.00000  0.05    0.51 
Q3    1  -0.2689  0.3971  0.1637  11.00000  0.05    0.50 
Q4    1   0.2563  0.5930  0.5791  11.00000  0.05    0.50 
Q5    1   0.0129  0.3322  0.2631  11.00000  0.05    0.49 
;
_shelx_res_checksum              3009
_database_code_depnum_ccdc_archive 'CCDC 1004249'
