# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C15N4H12
_database_code_depnum_ccdc_archive 'CCDC 1491878'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_formula_sum            'C15 H12 N4'
_chemical_formula_weight         248.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   5.8271(7)
_cell_length_b                   12.4492(14)
_cell_length_c                   16.779(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1217.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      31.99

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.710
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.95928
_exptl_absorpt_correction_T_max  0.99369
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   molybdene
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            73330
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.273
_diffrn_reflns_theta_max         33.207
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4485
_reflns_number_gt                4255
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.724
_reflns_Friedel_fraction_max     0.948
_reflns_Friedel_fraction_full    1.000

_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-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0647P)²+0.1038P] 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_abs_structure_details 
;
 Flack x determined using 1739 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4485
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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_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
N1 N 0.27520(18) 0.76611(9) 0.85763(6) 0.0175(2) Uani 1 1 d . . . . .
N2 N 0.57938(18) 1.02055(8) 0.88649(6) 0.01486(18) Uani 1 1 d . . . . .
N3 N 0.77460(16) 1.10874(7) 0.97785(6) 0.01171(17) Uani 1 1 d . . . . .
N4 N 0.42878(17) 1.04790(8) 1.02374(6) 0.01419(18) Uani 1 1 d . . . . .
C1 C 0.4956(3) 0.61692(10) 0.90740(8) 0.0224(3) Uani 1 1 d . . . . .
H1 H 0.5062 0.5419 0.9172 0.027 Uiso 1 1 calc R U . . .
C2 C 0.2995(2) 0.66120(10) 0.87382(8) 0.0214(2) Uani 1 1 d . . . . .
H9 H 0.1754 0.6145 0.8616 0.026 Uiso 1 1 calc R U . . .
C3 C 0.45201(19) 0.83061(9) 0.87515(6) 0.01290(19) Uani 1 1 d . . . . .
C4 C 0.4153(2) 0.94701(9) 0.85165(7) 0.0174(2) Uani 1 1 d . . . . .
H10 H 0.4241 0.9528 0.7929 0.021 Uiso 1 1 calc R U . . .
H11 H 0.2589 0.9690 0.8680 0.021 Uiso 1 1 calc R U . . .
C5 C 0.57402(19) 1.05415(9) 0.96365(6) 0.01267(19) Uani 1 1 d . . . . .
C6 C 0.76190(18) 1.14335(8) 1.05647(6) 0.01136(18) Uani 1 1 d . . . . .
C7 C 0.9129(2) 1.19982(9) 1.10466(7) 0.0140(2) Uani 1 1 d . . . . .
H4 H 1.0569 1.2244 1.0854 0.017 Uiso 1 1 calc R U . . .
C8 C 0.8427(2) 1.21876(10) 1.18273(7) 0.0170(2) Uani 1 1 d . . . . .
H2 H 0.9407 1.2574 1.2178 0.020 Uiso 1 1 calc R U . . .
C9 C 0.6297(2) 1.18173(10) 1.21055(7) 0.0173(2) Uani 1 1 d . . . . .
H3 H 0.5862 1.1964 1.2640 0.021 Uiso 1 1 calc R U . . .
C10 C 0.4810(2) 1.12419(10) 1.16197(7) 0.0159(2) Uani 1 1 d . . . . .
H12 H 0.3382 1.0990 1.1819 0.019 Uiso 1 1 calc R U . . .
C11 C 0.54603(19) 1.10419(9) 1.08311(6) 0.01267(19) Uani 1 1 d . . . . .
C12 C 0.7871(2) 1.05477(9) 0.85354(7) 0.0169(2) Uani 1 1 d . . . . .
H6 H 0.8359 1.0414 0.8004 0.020 Uiso 1 1 calc R U . . .
C13 C 0.9083(2) 1.10995(9) 0.90903(7) 0.0151(2) Uani 1 1 d . . . . .
H5 H 1.0543 1.1427 0.9024 0.018 Uiso 1 1 calc R U . . .
C14 C 0.6755(2) 0.68507(10) 0.92623(8) 0.0191(2) Uani 1 1 d . . . . .
H7 H 0.8114 0.6578 0.9501 0.023 Uiso 1 1 calc R U . . .
C15 C 0.6541(2) 0.79415(9) 0.90974(7) 0.0148(2) Uani 1 1 d . . . . .
H8 H 0.7751 0.8426 0.9219 0.018 Uiso 1 1 calc R U . . .


_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
N1 C3 1.3390(15) . ?
N1 C2 1.3414(18) . ?
N2 C5 1.3609(14) . ?
N2 C12 1.3974(16) . ?
N2 C4 1.4472(15) . ?
N3 C5 1.3729(14) . ?
N3 C6 1.3897(14) . ?
N3 C13 1.3930(14) . ?
N4 C5 1.3188(15) . ?
N4 C11 1.3966(15) . ?
C1 C14 1.385(2) . ?
C1 C2 1.388(2) . ?
C1 H1 0.9500 . ?
C2 H9 0.9500 . ?
C3 C15 1.3890(16) . ?
C3 C4 1.5169(16) . ?
C4 H10 0.9900 . ?
C4 H11 0.9900 . ?
C6 C7 1.3864(15) . ?
C6 C11 1.4212(15) . ?
C7 C8 1.3923(16) . ?
C7 H4 0.9500 . ?
C8 C9 1.4038(18) . ?
C8 H2 0.9500 . ?
C9 C10 1.3888(17) . ?
C9 H3 0.9500 . ?
C10 C11 1.3987(15) . ?
C10 H12 0.9500 . ?
C12 C13 1.3555(17) . ?
C12 H6 0.9500 . ?
C13 H5 0.9500 . ?
C14 C15 1.3915(17) . ?
C14 H7 0.9500 . ?
C15 H8 0.9500 . ?

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
C3 N1 C2 117.27(11) . . ?
C5 N2 C12 107.61(10) . . ?
C5 N2 C4 124.30(10) . . ?
C12 N2 C4 127.27(10) . . ?
C5 N3 C6 105.84(9) . . ?
C5 N3 C13 109.73(9) . . ?
C6 N3 C13 144.42(10) . . ?
C5 N4 C11 101.64(9) . . ?
C14 C1 C2 118.18(12) . . ?
C14 C1 H1 120.9 . . ?
C2 C1 H1 120.9 . . ?
N1 C2 C1 123.76(12) . . ?
N1 C2 H9 118.1 . . ?
C1 C2 H9 118.1 . . ?
N1 C3 C15 123.23(11) . . ?
N1 C3 C4 114.03(10) . . ?
C15 C3 C4 122.71(10) . . ?
N2 C4 C3 113.96(9) . . ?
N2 C4 H10 108.8 . . ?
C3 C4 H10 108.8 . . ?
N2 C4 H11 108.8 . . ?
C3 C4 H11 108.8 . . ?
H10 C4 H11 107.7 . . ?
N4 C5 N2 136.38(11) . . ?
N4 C5 N3 116.29(10) . . ?
N2 C5 N3 107.32(10) . . ?
C7 C6 N3 132.62(10) . . ?
C7 C6 C11 123.51(10) . . ?
N3 C6 C11 103.85(9) . . ?
C6 C7 C8 116.65(11) . . ?
C6 C7 H4 121.7 . . ?
C8 C7 H4 121.7 . . ?
C7 C8 C9 121.11(11) . . ?
C7 C8 H2 119.4 . . ?
C9 C8 H2 119.4 . . ?
C10 C9 C8 121.73(11) . . ?
C10 C9 H3 119.1 . . ?
C8 C9 H3 119.1 . . ?
C9 C10 C11 118.56(11) . . ?
C9 C10 H12 120.7 . . ?
C11 C10 H12 120.7 . . ?
N4 C11 C10 129.17(11) . . ?
N4 C11 C6 112.38(9) . . ?
C10 C11 C6 118.44(10) . . ?
C13 C12 N2 109.51(10) . . ?
C13 C12 H6 125.2 . . ?
N2 C12 H6 125.2 . . ?
C12 C13 N3 105.82(10) . . ?
C12 C13 H5 127.1 . . ?
N3 C13 H5 127.1 . . ?
C1 C14 C15 118.99(12) . . ?
C1 C14 H7 120.5 . . ?
C15 C14 H7 120.5 . . ?
C3 C15 C14 118.55(11) . . ?
C3 C15 H8 120.7 . . ?
C14 C15 H8 120.7 . . ?

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
C3 N1 C2 C1 0.08(19) . . . . ?
C14 C1 C2 N1 0.9(2) . . . . ?
C2 N1 C3 C15 -0.92(17) . . . . ?
C2 N1 C3 C4 177.38(11) . . . . ?
C5 N2 C4 C3 -76.27(14) . . . . ?
C12 N2 C4 C3 92.04(14) . . . . ?
N1 C3 C4 N2 166.39(10) . . . . ?
C15 C3 C4 N2 -15.30(16) . . . . ?
C11 N4 C5 N2 -178.86(13) . . . . ?
C11 N4 C5 N3 0.11(12) . . . . ?
C12 N2 C5 N4 179.38(13) . . . . ?
C4 N2 C5 N4 -10.4(2) . . . . ?
C12 N2 C5 N3 0.35(12) . . . . ?
C4 N2 C5 N3 170.61(10) . . . . ?
C6 N3 C5 N4 -0.21(13) . . . . ?
C13 N3 C5 N4 -179.15(10) . . . . ?
C6 N3 C5 N2 179.04(9) . . . . ?
C13 N3 C5 N2 0.10(12) . . . . ?
C5 N3 C6 C7 178.47(12) . . . . ?
C13 N3 C6 C7 -3.2(2) . . . . ?
C5 N3 C6 C11 0.21(11) . . . . ?
C13 N3 C6 C11 178.49(14) . . . . ?
N3 C6 C7 C8 -178.69(11) . . . . ?
C11 C6 C7 C8 -0.71(16) . . . . ?
C6 C7 C8 C9 0.23(17) . . . . ?
C7 C8 C9 C10 0.49(18) . . . . ?
C8 C9 C10 C11 -0.73(17) . . . . ?
C5 N4 C11 C10 -178.95(12) . . . . ?
C5 N4 C11 C6 0.04(12) . . . . ?
C9 C10 C11 N4 179.19(11) . . . . ?
C9 C10 C11 C6 0.26(16) . . . . ?
C7 C6 C11 N4 -178.63(10) . . . . ?
N3 C6 C11 N4 -0.16(12) . . . . ?
C7 C6 C11 C10 0.48(16) . . . . ?
N3 C6 C11 C10 178.95(10) . . . . ?
C5 N2 C12 C13 -0.69(13) . . . . ?
C4 N2 C12 C13 -170.58(11) . . . . ?
N2 C12 C13 N3 0.74(13) . . . . ?
C5 N3 C13 C12 -0.52(13) . . . . ?
C6 N3 C13 C12 -178.77(14) . . . . ?
C2 C1 C14 C15 -0.99(19) . . . . ?
N1 C3 C15 C14 0.77(17) . . . . ?
C4 C3 C15 C14 -177.39(11) . . . . ?
C1 C14 C15 C3 0.23(18) . . . . ?

_refine_diff_density_max         0.328
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.052

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AgNHCN3
_database_code_depnum_ccdc_archive 'CCDC 1529895'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            Ag2(?-Cl)2(NHC-N3)2
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H26 Ag2 Cl2 N10'
_chemical_formula_weight         837.27

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   8.4826(14)
_cell_length_b                   9.7874(17)
_cell_length_c                   11.235(2)
_cell_angle_alpha                65.594(9)
_cell_angle_beta                 73.444(9)
_cell_angle_gamma                86.297(9)
_cell_volume                     812.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5487
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      29.98

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_F_000             416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.903
_exptl_crystal_size_mid          0.392
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.410
_shelx_estimated_absorpt_T_min   0.6091
_shelx_estimated_absorpt_T_max   0.9424
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5125
_exptl_absorpt_correction_T_max  0.8313
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   molybdene
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            55075
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.109
_diffrn_reflns_theta_max         33.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5749
_reflns_number_gt                5013
_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-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²+1.4748P] 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         5749
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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_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
Ag01 Ag 0.11989(2) 0.16981(2) 0.36104(2) 0.02157(5) Uani 1 1 d . . . . .
Cl02 Cl 0.07985(6) -0.07579(6) 0.37065(5) 0.02055(10) Uani 1 1 d . . . . .
N003 N 0.1341(2) 0.5134(2) 0.30653(18) 0.0187(3) Uani 1 1 d . . . . .
N004 N 0.3732(2) 0.4304(2) 0.26342(19) 0.0183(3) Uani 1 1 d . . . . .
N005 N 0.5016(3) 0.1850(2) 0.5985(2) 0.0266(4) Uani 1 1 d . . . . .
N006 N 0.4632(3) 0.2649(3) 0.4924(2) 0.0289(4) Uani 1 1 d . . . . .
N008 N 0.5210(3) 0.1209(3) 0.7020(2) 0.0350(5) Uani 1 1 d . . . . .
C00A C 0.2459(3) 0.6308(3) 0.2698(2) 0.0233(4) Uani 1 1 d . . . . .
H00A H 0.2212 0.7290 0.2641 0.028 Uiso 1 1 calc R U . . .
C00B C 0.2102(3) 0.3883(2) 0.3036(2) 0.0178(4) Uani 1 1 d . . . . .
C00C C 0.5024(2) 0.3296(2) 0.2559(2) 0.0183(4) Uani 1 1 d . . . . .
C00D C -0.2041(3) 0.7960(3) -0.0096(2) 0.0269(5) Uani 1 1 d . . . . .
H00D H -0.2382 0.8564 -0.0880 0.032 Uiso 1 1 calc R U . . .
C00E C -0.0456(3) 0.5244(3) 0.3427(2) 0.0226(4) Uani 1 1 d . . . . .
H00B H -0.0783 0.5683 0.4107 0.027 Uiso 1 1 calc R U . . .
H00C H -0.1001 0.4223 0.3852 0.027 Uiso 1 1 calc R U . . .
C00F C 0.5783(3) 0.3182(2) 0.1338(2) 0.0218(4) Uani 1 1 d . . . . .
H00F H 0.5409 0.3731 0.0560 0.026 Uiso 1 1 calc R U . . .
C00G C -0.1275(3) 0.5579(3) 0.1347(2) 0.0220(4) Uani 1 1 d . . . . .
H00G H -0.1099 0.4547 0.1550 0.026 Uiso 1 1 calc R U . . .
C00H C 0.7094(3) 0.2264(3) 0.1255(3) 0.0247(4) Uani 1 1 d . . . . .
H00H H 0.7630 0.2194 0.0418 0.030 Uiso 1 1 calc R U . . .
C00I C -0.1318(3) 0.7694(3) 0.1907(3) 0.0282(5) Uani 1 1 d . . . . .
H00I H -0.1170 0.8124 0.2490 0.034 Uiso 1 1 calc R U . . .
C00J C -0.1765(3) 0.6462(3) 0.0200(2) 0.0258(4) Uani 1 1 d . . . . .
H00J H -0.1913 0.6036 -0.0386 0.031 Uiso 1 1 calc R U . . .
C00K C 0.7614(3) 0.1449(3) 0.2408(3) 0.0243(4) Uani 1 1 d . . . . .
H00K H 0.8516 0.0829 0.2352 0.029 Uiso 1 1 calc R U . . .
C00L C 0.5519(3) 0.2465(2) 0.3727(2) 0.0210(4) Uani 1 1 d . . . . .
C00M C -0.1816(4) 0.8573(3) 0.0757(3) 0.0325(5) Uani 1 1 d . . . . .
H00M H -0.2003 0.9602 0.0556 0.039 Uiso 1 1 calc R U . . .
C00N C 0.6826(3) 0.1532(3) 0.3643(3) 0.0236(4) Uani 1 1 d . . . . .
H00N H 0.7177 0.0955 0.4428 0.028 Uiso 1 1 calc R U . . .
C007 C 0.3977(3) 0.5778(2) 0.2435(3) 0.0232(4) Uani 1 1 d . . . . .
H007 H 0.5005 0.6312 0.2168 0.028 Uiso 1 1 calc R U . . .
C009 C -0.1037(2) 0.6198(2) 0.2203(2) 0.0178(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag01 C00B 2.089(2) . ?
Ag01 Cl02 2.4032(7) . ?
Ag01 Cl02 2.7934(8) 2_556 ?
Cl02 Ag01 2.7933(8) 2_556 ?
N003 C00B 1.355(3) . ?
N003 C00A 1.384(3) . ?
N003 C00E 1.471(3) . ?
N004 C00B 1.360(3) . ?
N004 C007 1.386(3) . ?
N004 C00C 1.435(3) . ?
N005 N008 1.124(3) . ?
N005 N006 1.248(3) . ?
N006 C00L 1.419(3) . ?
C00A C007 1.355(3) . ?
C00A H00A 0.9500 . ?
C00C C00F 1.385(3) . ?
C00C C00L 1.396(3) . ?
C00D C00M 1.381(4) . ?
C00D C00J 1.383(4) . ?
C00D H00D 0.9500 . ?
C00E C009 1.507(3) . ?
C00E H00B 0.9900 . ?
C00E H00C 0.9900 . ?
C00F C00H 1.391(3) . ?
C00F H00F 0.9500 . ?
C00G C00J 1.386(3) . ?
C00G C009 1.393(3) . ?
C00G H00G 0.9500 . ?
C00H C00K 1.391(3) . ?
C00H H00H 0.9500 . ?
C00I C009 1.382(3) . ?
C00I C00M 1.391(4) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K C00N 1.391(3) . ?
C00K H00K 0.9500 . ?
C00L C00N 1.397(3) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C007 H007 0.9500 . ?

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
C00B Ag01 Cl02 163.45(6) . . ?
C00B Ag01 Cl02 106.05(6) . 2_556 ?
Cl02 Ag01 Cl02 89.85(2) . 2_556 ?
Ag01 Cl02 Ag01 90.15(2) . 2_556 ?
C00B N003 C00A 111.90(18) . . ?
C00B N003 C00E 124.30(19) . . ?
C00A N003 C00E 123.80(19) . . ?
C00B N004 C007 111.65(18) . . ?
C00B N004 C00C 123.70(18) . . ?
C007 N004 C00C 124.38(18) . . ?
N008 N005 N006 171.4(3) . . ?
N005 N006 C00L 116.2(2) . . ?
C007 C00A N003 106.38(19) . . ?
C007 C00A H00A 126.8 . . ?
N003 C00A H00A 126.8 . . ?
N003 C00B N004 103.73(18) . . ?
N003 C00B Ag01 132.20(15) . . ?
N004 C00B Ag01 123.84(15) . . ?
C00F C00C C00L 121.09(19) . . ?
C00F C00C N004 120.27(18) . . ?
C00L C00C N004 118.62(19) . . ?
C00M C00D C00J 119.6(2) . . ?
C00M C00D H00D 120.2 . . ?
C00J C00D H00D 120.2 . . ?
N003 C00E C009 112.08(17) . . ?
N003 C00E H00B 109.2 . . ?
C009 C00E H00B 109.2 . . ?
N003 C00E H00C 109.2 . . ?
C009 C00E H00C 109.2 . . ?
H00B C00E H00C 107.9 . . ?
C00C C00F C00H 119.9(2) . . ?
C00C C00F H00F 120.1 . . ?
C00H C00F H00F 120.1 . . ?
C00J C00G C009 120.3(2) . . ?
C00J C00G H00G 119.9 . . ?
C009 C00G H00G 119.9 . . ?
C00F C00H C00K 119.5(2) . . ?
C00F C00H H00H 120.3 . . ?
C00K C00H H00H 120.3 . . ?
C009 C00I C00M 120.1(2) . . ?
C009 C00I H00I 119.9 . . ?
C00M C00I H00I 119.9 . . ?
C00D C00J C00G 120.3(2) . . ?
C00D C00J H00J 119.9 . . ?
C00G C00J H00J 119.9 . . ?
C00H C00K C00N 120.7(2) . . ?
C00H C00K H00K 119.6 . . ?
C00N C00K H00K 119.6 . . ?
C00C C00L C00N 118.8(2) . . ?
C00C C00L N006 116.12(19) . . ?
C00N C00L N006 125.1(2) . . ?
C00D C00M C00I 120.5(2) . . ?
C00D C00M H00M 119.8 . . ?
C00I C00M H00M 119.8 . . ?
C00K C00N C00L 120.0(2) . . ?
C00K C00N H00N 120.0 . . ?
C00L C00N H00N 120.0 . . ?
C00A C007 N004 106.33(19) . . ?
C00A C007 H007 126.8 . . ?
N004 C007 H007 126.8 . . ?
C00I C009 C00G 119.3(2) . . ?
C00I C009 C00E 120.6(2) . . ?
C00G C009 C00E 120.0(2) . . ?

_refine_diff_density_max         2.740
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.115

