# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1404331'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H25 Ag6 Cl N16 O7'
_chemical_formula_weight         1140.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_H-M_alt        'I 41/a m d'
_space_group_name_Hall           '-I 4bd 2'

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

_cell_length_a                   29.5862(10)
_cell_length_b                   29.5862(10)
_cell_length_c                   3.4563(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3025.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.503
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.951
_shelx_estimated_absorpt_T_min   0.505
_shelx_estimated_absorpt_T_max   0.589
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4628
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         3.079
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             780
_reflns_number_gt                702
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0258P)²+63.9283P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         780
_refine_ls_number_parameters     69
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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_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 0.06044(2) 0.68956(2) 0.1250 0.0632(3) Uani 1 2 d S T P . .
Ag2 Ag 0.2500 0.7500 0.7500 0.0691(5) Uani 1 4 d S T P . .
Cl1 Cl 0.0000 0.7500 0.6250 0.092(3) Uani 1 8 d S T P . .
N1 N 0.1836(3) 0.7500 0.537(3) 0.055(2) Uani 1 2 d S T P B .
N2 N 0.11699(18) 0.72652(19) 0.3262(17) 0.0460(14) Uani 1 1 d . . . . .
C1 C 0.1571(2) 0.7149(3) 0.453(2) 0.0524(19) Uani 1 1 d . . . . .
H1 H 0.1662 0.6851 0.4817 0.063 Uiso 0.5 1 calc R U P A 1
N3 N 0.1692(5) 0.6692(5) 0.485(6) 0.088(5) Uani 0.5 1 d . . P B 2
H3A H 0.1503 0.6485 0.4203 0.106 Uiso 0.5 1 calc R U P B 2
H3B H 0.1956 0.6619 0.5682 0.106 Uiso 0.5 1 calc R U P B 2
O1 O 0.2574(14) 0.6422(11) 0.594(10) 0.153(13) Uiso 0.3 1 d . . P C 1
H1WA H 0.2744 0.6364 0.4019 0.229 Uiso 0.3 1 d R U P C 1
H1WB H 0.2479 0.6422 0.8263 0.229 Uiso 0.3 1 d R U P C 1
O2 O 0.2500 0.654(4) 0.2500 0.22(4) Uiso 0.2 2 d S . P D 2
H2WA H 0.2500 0.6253 0.2500 0.325 Uiso 0.2 2 d R U P D 2
H2WB H 0.2381 0.6619 0.0364 0.325 Uiso 0.1 1 d R U P D 2
O3 O 0.164(3) 0.598(3) 0.28(3) 0.18(4) Uiso 0.15 1 d . . P E 3
H3WA H 0.1450 0.6112 0.1378 0.269 Uiso 0.15 1 d R U P E 3
H3WB H 0.1831 0.6044 0.1035 0.269 Uiso 0.15 1 d R U P E 3
O4 O 0.179(4) 0.602(4) -0.19(4) 0.18(4) Uiso 0.125 1 d . . P F 4
H4WA H 0.1622 0.6256 -0.1626 0.277 Uiso 0.125 1 d R U P F 4
O5 O 0.191(8) 0.559(8) 0.1250 0.21(9) Uiso 0.1 2 d S . P G 5
H5WA H 0.1839 0.5876 0.1250 0.319 Uiso 0.05 1 d R U P G 5
H5WB H 0.2018 0.5538 0.3499 0.319 Uiso 0.05 1 d R U P G 5
O6 O 0.21(2) 0.44(2) 0.3(3) 0.4(3) Uiso 0.05 1 d . . P H 6
H6WA H 0.2207 0.4671 0.3458 0.549 Uiso 0.05 1 d R U P H 6
H6WB H 0.2040 0.4351 0.1992 0.549 Uiso 0.05 1 d R U P H 6
O7 O 0.270(9) 0.460(6) 0.47(7) 0.27(11) Uiso 0.1 1 d . . P I 7
H7WA H 0.2577 0.4689 0.2570 0.412 Uiso 0.1 1 d R U P I 7
H7WB H 0.2939 0.4797 0.5429 0.412 Uiso 0.1 1 d R U P I 7


_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 N2 2.116(5) 16_554 ?
Ag1 N2 2.116(5) . ?
Ag2 N1 2.098(8) 25_566 ?
Ag2 N1 2.098(8) . ?
N1 C1 1.332(9) 29_565 ?
N1 C1 1.332(9) . ?
N2 C1 1.311(9) . ?
N2 N2 1.389(11) 29_565 ?
C1 N3 1.405(17) . ?
C1 H1 0.9300 . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
O1 O1 1.16(7) 5_556 ?
O1 H1WA 0.8500 . ?
O1 H1WB 0.8500 . ?
O2 H2WA 0.8497 . ?
O2 H2WB 0.8501 . ?
O3 O3 1.21(17) 16_554 ?
O3 H3WA 0.8500 . ?
O3 H3WB 0.8500 . ?
O4 O4 1.8(2) 16_553 ?
O4 H4WA 0.8501 . ?
O5 H5WA 0.8795 . ?
O5 H5WB 0.8513 . ?
O6 O6 1.0(13) 15_445 ?
O6 H6WA 0.8500 . ?
O6 H6WB 0.5020 . ?
O7 O7 1.4(4) 16 ?
O7 H7WA 0.8499 . ?
O7 H7WB 0.9615 . ?

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
N2 Ag1 N2 157.7(3) 16_554 . ?
N1 Ag2 N1 180.0 25_566 . ?
C1 N1 C1 102.2(8) 29_565 . ?
C1 N1 Ag2 128.9(4) 29_565 . ?
C1 N1 Ag2 128.9(4) . . ?
C1 N2 N2 105.1(4) . 29_565 ?
C1 N2 Ag1 133.7(5) . . ?
N2 N2 Ag1 121.11(15) 29_565 . ?
N2 C1 N1 113.7(7) . . ?
N2 C1 N3 120.6(9) . . ?
N1 C1 N3 125.6(9) . . ?
N2 C1 H1 123.1 . . ?
N1 C1 H1 123.1 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
O1 O1 H1WA 161.2 5_556 . ?
O1 O1 H1WB 2.9 5_556 . ?
H1WA O1 H1WB 158.9 . . ?
H2WA O2 H2WB 105.9 . . ?
O3 O3 H3WA 53.1 16_554 . ?
O3 O3 H3WB 67.3 16_554 . ?
H3WA O3 H3WB 85.2 . . ?
O4 O4 H4WA 101.1 16_553 . ?
H5WA O5 H5WB 105.0 . . ?
O6 O6 H6WA 63.8 15_445 . ?
O6 O6 H6WB 102.9 15_445 . ?
H6WA O6 H6WB 119.7 . . ?
O7 O7 H7WA 136.0 16 . ?
O7 O7 H7WB 36.6 16 . ?
H7WA O7 H7WB 110.7 . . ?

_refine_diff_density_max         0.744
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.107

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_1'
_database_code_depnum_ccdc_archive 'CCDC 1404332'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H13 Ag6 Cl N16 O'
_chemical_formula_weight         1032.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           118
_space_group_name_H-M_alt        'P -4 n 2'
_space_group_name_Hall           'P -4 -2n'

_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'
'y, -x, -z'
'-y, x, -z'
'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'

_cell_length_a                   19.3474(13)
_cell_length_b                   19.3474(13)
_cell_length_c                   3.5013(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1310.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.615
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.530
_shelx_estimated_absorpt_T_min   0.464
_shelx_estimated_absorpt_T_max   0.660
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4750
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_theta_min         2.978
_diffrn_reflns_theta_max         25.985
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1299
_reflns_number_gt                1132
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.646
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0125P)²+60.4692P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 317 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.38(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1299
_refine_ls_number_parameters     86
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.1009
_refine_ls_wR_factor_ref         0.1779
_refine_ls_wR_factor_gt          0.1710
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.004
_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_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 0.83553(18) 0.33553(18) 0.7500 0.0736(12) Uani 1 2 d S T P . .
Ag2 Ag 0.54448(12) 0.37694(13) 0.0051(10) 0.0615(8) Uani 1 1 d . . . . .
Cl1 Cl 0.5000 0.5000 0.5000 0.105(7) Uani 1 4 d S T P . .
N1 N 0.7513(10) 0.3816(10) 0.452(7) 0.039(6) Uani 1 1 d . . . . .
N2 N 0.6414(10) 0.3944(11) 0.225(7) 0.038(5) Uani 1 1 d . U . . .
N3 N 0.6747(11) 0.4585(10) 0.207(7) 0.037(5) Uani 1 1 d . . . . .
C1 C 0.6886(18) 0.3527(16) 0.372(8) 0.050(8) Uani 1 1 d . . . . .
H1 H 0.6796 0.3062 0.4177 0.060 Uiso 0.5 1 calc R U P A 1
N4 N 0.780(3) 0.500(3) 0.399(18) 0.08(2) Uani 0.5 1 d . . P B 2
H4A H 0.8214 0.4926 0.4775 0.093 Uiso 0.5 1 calc R U P B 2
H4B H 0.7666 0.5406 0.3404 0.093 Uiso 0.5 1 calc R U P B 2
C2 C 0.7351(18) 0.4457(15) 0.368(8) 0.055(9) Uani 1 1 d . . . . .
H2 H 0.7657 0.4815 0.4219 0.065 Uiso 0.5 1 calc R U P B 1
N5 N 0.678(3) 0.283(3) 0.41(2) 0.09(2) Uani 0.5 1 d . . P C 2
H5A H 0.6398 0.2645 0.3403 0.105 Uiso 0.5 1 calc R U P C 2
H5B H 0.7101 0.2572 0.5085 0.105 Uiso 0.5 1 calc R U P C 2
O1 O 0.927(4) 0.427(4) 0.7500 0.06(3) Uiso 0.25 2 d S . P D 1
H1WA H 0.9554 0.4030 0.6175 0.085 Uiso 0.125 1 d R U P D 1
O2 O 0.920(6) 0.437(6) 0.98(5) 0.03(3) Uiso 0.125 1 d . . P E 2
H2WA H 0.9521 0.4236 1.1351 0.050 Uiso 0.125 1 d R U P E 2


_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 2.129(19) . ?
Ag1 N1 2.129(19) 7_546 ?
Ag1 O1 2.51(12) . ?
Ag2 N2 2.055(19) . ?
Ag2 N3 2.08(2) 3_565 ?
N1 C2 1.31(3) . ?
N1 C1 1.37(4) . ?
N2 C1 1.32(4) . ?
N2 N3 1.40(3) . ?
N3 C2 1.32(4) . ?
N3 Ag2 2.08(2) 4_655 ?
C1 N5 1.37(6) . ?
C1 C2 2.01(4) . ?
C1 H1 0.9300 . ?
N4 C2 1.36(7) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
C2 H2 0.9300 . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
O1 H1WA 0.8556 . ?
O2 O2 1.7(3) 7_546 ?
O2 H2WA 0.8501 . ?

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 151.6(12) . 7_546 ?
N1 Ag1 O1 104.2(6) . . ?
N1 Ag1 O1 104.2(6) 7_546 . ?
N2 Ag2 N3 160.6(8) . 3_565 ?
C2 N1 C1 97(2) . . ?
C2 N1 Ag1 133(2) . . ?
C1 N1 Ag1 127.5(18) . . ?
C1 N2 N3 104(2) . . ?
C1 N2 Ag2 132.4(19) . . ?
N3 N2 Ag2 123.3(16) . . ?
C2 N3 N2 103(2) . . ?
C2 N3 Ag2 136.8(19) . 4_655 ?
N2 N3 Ag2 120.2(16) . 4_655 ?
N2 C1 N5 123(4) . . ?
N2 C1 N1 116(2) . . ?
N5 C1 N1 121(4) . . ?
N2 C1 C2 76.1(19) . . ?
N5 C1 C2 161(4) . . ?
N1 C1 C2 40.3(14) . . ?
N2 C1 H1 121.8 . . ?
N1 C1 H1 121.8 . . ?
C2 C1 H1 161.8 . . ?
C2 N4 H4A 120.0 . . ?
C2 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
N1 C2 N4 124(4) . . ?
N1 C2 N3 119(3) . . ?
N4 C2 N3 117(3) . . ?
N1 C2 C1 42.3(16) . . ?
N4 C2 C1 166(3) . . ?
N3 C2 C1 77(2) . . ?
N1 C2 H2 120.5 . . ?
N3 C2 H2 120.5 . . ?
C1 C2 H2 161.8 . . ?
C1 N5 H5A 120.0 . . ?
C1 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
Ag1 O1 H1WA 93.4 . . ?
O2 O2 H2WA 114.6 7_546 . ?

_refine_diff_density_max         0.868
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.187

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1404333'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H29 Ag6 Cl N12 O7'
_chemical_formula_weight         1136.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_H-M_alt        'I 41/a m d'
_space_group_name_Hall           '-I 4bd 2'

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

_cell_length_a                   29.415(3)
_cell_length_b                   29.415(3)
_cell_length_c                   3.5250(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3050.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.474
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.916
_shelx_estimated_absorpt_T_min   0.523
_shelx_estimated_absorpt_T_max   0.695
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5474
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         1.958
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             796
_reflns_number_gt                680
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0486P)²+10.7724P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         796
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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_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 0.44089(2) 0.30911(2) 0.1250 0.0746(3) Uani 1 2 d S T P . .
Ag2 Ag 0.2500 0.2500 0.7500 0.1263(6) Uani 1 4 d S T P . .
Cl1 Cl 0.5000 0.2500 0.6250 0.0472(7) Uani 1 8 d S T P . .
N1 N 0.38248(12) 0.27288(13) 0.3169(11) 0.0561(9) Uani 1 1 d . . . . .
N2 N 0.31618(19) 0.2500 0.5267(19) 0.079(2) Uani 1 2 d S T P B .
C1 C 0.34198(15) 0.2854(2) 0.4435(15) 0.0653(13) Uani 1 1 d . . . . .
H1 H 0.3328 0.3155 0.4707 0.078 Uiso 0.5 1 calc R U P A 1
C2 C 0.3252(5) 0.3313(5) 0.487(5) 0.098(4) Uani 0.5 1 d . . P B 2
H2A H 0.2932 0.3305 0.5399 0.147 Uiso 0.5 1 calc R U P B 2
H2B H 0.3303 0.3479 0.2562 0.147 Uiso 0.5 1 calc R U P B 2
H2C H 0.3408 0.3459 0.6919 0.147 Uiso 0.5 1 calc R U P B 2
O1 O 0.2500 0.3651(10) 0.7500 0.211(11) Uiso 0.5 2 d S . P C 1
H1WA H 0.2674 0.3822 0.8787 0.317 Uiso 0.375 1 d R U P C 1
O2 O 0.211(3) 0.391(3) 1.02(3) 0.25(3) Uiso 0.15 1 d . . P D 2
H2WA H 0.2121 0.3761 1.2338 0.372 Uiso 0.15 1 d R U P D 2
H2WB H 0.1832 0.3921 0.9527 0.372 Uiso 0.15 1 d R U P D 2
O3 O 0.2500 0.420(9) 1.2500 0.31(11) Uiso 0.1 2 d S . P E 3
H3WA H 0.2720 0.4017 1.2425 0.459 Uiso 0.05 1 d R U P E 3
H3WB H 0.2609 0.4471 1.2354 0.459 Uiso 0.05 1 d R U P E 3
O4 O 0.2500 0.429(6) 0.7500 0.26(7) Uiso 0.125 2 d S . P F 4
H4WA H 0.2675 0.4123 0.8798 0.393 Uiso 0.0625 1 d R U P F 4
H4WB H 0.2526 0.4525 0.8914 0.393 Uiso 0.0625 1 d R U P F 4
O5 O 0.181(4) 0.431(4) 0.3750 0.26(7) Uiso 0.125 2 d S . P G 5
H5WA H 0.1645 0.4218 0.3643 0.388 Uiso 0.0625 1 d R U P G 5
H5WB H 0.2016 0.4650 0.3750 0.388 Uiso 0.0625 1 d R U P G 5
O6 O 0.232(6) 0.453(3) 1.01(5) 0.39(9) Uiso 0.15 1 d . . P H 6
H6WA H 0.2579 0.4466 1.1073 0.579 Uiso 0.15 1 d R U P H 6
H6WB H 0.2081 0.4631 1.1109 0.579 Uiso 0.15 1 d R U P H 6
O7 O 0.180(6) 0.433(6) 0.99(5) 0.33(6) Uiso 0.15 1 d . . P I 7
H7WA H 0.2136 0.4148 0.8615 0.488 Uiso 0.15 1 d R U P I 7
H7WB H 0.1747 0.4371 0.7323 0.488 Uiso 0.15 1 d R U P I 7


_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 2.132(4) . ?
Ag1 N1 2.132(4) 16_554 ?
Ag2 N2 2.100(6) . ?
Ag2 N2 2.100(6) 25_556 ?
N1 C1 1.324(6) . ?
N1 N1 1.346(8) 29 ?
N2 C1 1.321(6) 29 ?
N2 C1 1.321(6) . ?
C1 C2 1.445(15) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
O1 H1WA 0.8499 . ?
O2 H2WA 0.8607 . ?
O2 H2WB 0.8499 . ?
O3 H3WA 0.8500 . ?
O3 H3WB 0.8500 . ?
O4 H4WA 0.8501 . ?
O4 H4WB 0.8500 . ?
O5 H5WA 0.5638 . ?
O5 H5WB 1.1630 . ?
O6 O6 1.5(3) 15_446 ?
O6 H6WA 0.8501 . ?
O6 H6WB 0.8499 . ?
O7 O7 0.8(3) 15_446 ?
O7 H7WA 1.2156 . ?
O7 H7WB 0.9399 . ?

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 155.0(2) . 16_554 ?
N2 Ag2 N2 180.00(11) . 25_556 ?
C1 N1 N1 106.1(3) . 29 ?
C1 N1 Ag1 133.9(4) . . ?
N1 N1 Ag1 120.00(10) 29 . ?
C1 N2 C1 104.0(6) 29 . ?
C1 N2 Ag2 128.0(3) 29 . ?
C1 N2 Ag2 128.0(3) . . ?
N2 C1 N1 111.9(5) . . ?
N2 C1 C2 121.0(7) . . ?
N1 C1 C2 127.1(8) . . ?
N2 C1 H1 124.1 . . ?
N1 C1 H1 124.1 . . ?
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 . . ?
H2WA O2 H2WB 108.4 . . ?
H3WA O3 H3WB 108.1 . . ?
H4WA O4 H4WB 95.9 . . ?
H5WA O5 H5WB 150.4 . . ?
O6 O6 H6WA 149.7 15_446 . ?
O6 O6 H6WB 65.7 15_446 . ?
H6WA O6 H6WB 129.9 . . ?
O7 O7 H7WA 59.8 15_446 . ?
O7 O7 H7WB 20.4 15_446 . ?
H7WA O7 H7WB 79.6 . . ?

_refine_diff_density_max         0.509
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.082

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_2'
_database_code_depnum_ccdc_archive 'CCDC 1404334'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H17 Ag6 Cl N12 O'
_chemical_formula_weight         1028.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'

_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'
'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                   28.708(3)
_cell_length_b                   28.708(3)
_cell_length_c                   3.5249(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2905.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.350
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.083
_shelx_estimated_absorpt_T_min   0.374
_shelx_estimated_absorpt_T_max   0.736
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5542
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_theta_min         2.243
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             1423
_reflns_number_gt                1251
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.643
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    0.992

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0957P)²+18.6474P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 421 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.48(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1423
_refine_ls_number_parameters     86
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1659
_refine_ls_wR_factor_gt          0.1605
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_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_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 0.04316(4) 0.57418(5) 0.2450(4) 0.0758(5) Uani 1 1 d . . . . .
Ag2 Ag 0.2500 0.56653(12) 0.8750 0.1004(9) Uani 1 2 d S T P . .
Cl1 Cl 0.0000 0.5000 0.7500 0.0465(13) Uani 1 4 d S T P . .
N1 N 0.1105(4) 0.5542(4) 0.438(3) 0.054(3) Uani 1 1 d . . . . .
N2 N 0.1229(4) 0.5089(4) 0.434(4) 0.053(3) Uani 1 1 d . . . . .
N3 N 0.1825(4) 0.5488(5) 0.641(4) 0.062(3) Uani 1 1 d . . . . .
C1 C 0.1478(4) 0.5768(4) 0.556(5) 0.054(3) Uani 1 1 d D . . . .
H1A H 0.1494 0.6091 0.5772 0.065 Uiso 0.5 1 calc R U P A 1
C2 C 0.1449(15) 0.6285(6) 0.56(2) 0.11(2) Uani 0.5 1 d D . P B 2
H2A H 0.1167 0.6378 0.6895 0.169 Uiso 0.5 1 calc R U P B 2
H2B H 0.1450 0.6403 0.3095 0.169 Uiso 0.5 1 calc R U P B 2
H2C H 0.1712 0.6409 0.6996 0.169 Uiso 0.5 1 calc R U P B 2
C3 C 0.1660(5) 0.5080(4) 0.566(5) 0.057(4) Uani 1 1 d D . . . .
H3A H 0.1828 0.4806 0.6007 0.069 Uiso 0.5 1 calc R U P C 1
C4 C 0.1897(13) 0.4632(10) 0.627(15) 0.092(13) Uani 0.5 1 d D . P D 2
H4A H 0.1727 0.4453 0.8105 0.138 Uiso 0.5 1 calc R U P D 2
H4B H 0.2207 0.4687 0.7175 0.138 Uiso 0.5 1 calc R U P D 2
H4C H 0.1910 0.4463 0.3916 0.138 Uiso 0.5 1 calc R U P D 2
O1 O 0.2500 0.6498(16) 0.3750 0.046(11) Uiso 0.25 2 d S . P . .
H1W H 0.2500 0.6573 0.6084 0.069 Uiso 0.125 1 d R U P . .
O2 O 0.151(3) 0.7500 0.1250 0.11(3) Uiso 0.25 2 d S . P . .
H2W H 0.1778 0.7560 0.0345 0.168 Uiso 0.125 1 d R U P . .


_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 2.129(11) . ?
Ag1 N2 2.143(11) 12 ?
Ag2 N3 2.166(12) . ?
Ag2 N3 2.166(12) 5_556 ?
N1 C1 1.319(17) . ?
N1 N2 1.348(17) . ?
N2 C3 1.323(19) . ?
N2 Ag1 2.143(11) 11_455 ?
N3 C3 1.292(19) . ?
N3 C1 1.315(17) . ?
C1 C2 1.488(13) . ?
C3 C4 1.470(13) . ?

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 154.7(4) . 12 ?
N3 Ag2 N3 152.8(8) . 5_556 ?
C1 N1 N2 105.3(10) . . ?
C1 N1 Ag1 134.9(10) . . ?
N2 N1 Ag1 119.7(8) . . ?
C3 N2 N1 105.2(10) . . ?
C3 N2 Ag1 134.4(10) . 11_455 ?
N1 N2 Ag1 120.3(8) . 11_455 ?
C3 N3 C1 103.3(10) . . ?
C3 N3 Ag2 128.3(11) . . ?
C1 N3 Ag2 128.4(10) . . ?
N3 C1 N1 112.7(12) . . ?
N3 C1 C2 130(2) . . ?
N1 C1 C2 117(2) . . ?
N2 C3 N3 113.3(11) . . ?
N2 C3 C4 120(2) . . ?
N3 C3 C4 126(2) . . ?

_refine_diff_density_max         1.213
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.192

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1404335'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H25 Ag6 Br N16 O7'
_chemical_formula_weight         1184.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_H-M_alt        'I 41/a m d'
_space_group_name_Hall           '-I 4bd 2'

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

_cell_length_a                   29.6337(16)
_cell_length_b                   29.6337(16)
_cell_length_c                   3.4913(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3065.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.566
_exptl_crystal_F_000             2232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    5.115
_shelx_estimated_absorpt_T_min   0.309
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10671
_diffrn_reflns_av_unetI/netI     0.0074
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         1.944
_diffrn_reflns_theta_max         25.970
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             798
_reflns_number_gt                745
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0495P)²+20.6549P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         798
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.43868(2) 0.31132(2) 0.1250 0.0602(3) Uani 1 2 d S T P . .
Ag2 Ag 0.2500 0.2500 0.7500 0.0746(3) Uani 1 4 d S T P . .
Br1 Br 0.5000 0.2500 0.6250 0.0906(8) Uani 1 8 d S T P . .
N1 N 0.38199(13) 0.27318(14) 0.3119(12) 0.0492(9) Uani 1 1 d . . . . .
N2 N 0.31578(19) 0.2500 0.5262(18) 0.0579(15) Uani 1 2 d S T P A .
N3 N 0.3294(4) 0.3306(4) 0.469(4) 0.088(4) Uani 0.5 1 d . . P A 2
H3A H 0.3481 0.3513 0.4020 0.106 Uiso 0.5 1 calc R U P A 2
H3B H 0.3031 0.3378 0.5530 0.106 Uiso 0.5 1 calc R U P A 2
C1 C 0.34173(16) 0.2852(2) 0.4405(15) 0.0555(12) Uani 1 1 d . . . . .
H1 H 0.3326 0.3150 0.4679 0.067 Uiso 0.5 1 calc R U P A 1
O1 O 0.343(3) 0.407(3) 0.1250 0.27(4) Uiso 0.25 2 d S . P B 1
H1WA H 0.3189 0.4308 0.1250 0.398 Uiso 0.25 2 d R U P B 1
O2 O 0.334(4) 0.400(4) -0.21(3) 0.19(4) Uiso 0.1 1 d . . P C 2
H2WA H 0.3589 0.4150 -0.1989 0.289 Uiso 0.1 1 d R U P C 2
H2WB H 0.3108 0.4163 -0.1690 0.289 Uiso 0.1 1 d R U P C 2
O3 O 0.2564(15) 0.3505(11) 1.103(10) 0.187(14) Uiso 0.3 1 d . . P D 3
H3WA H 0.2505 0.3590 1.3295 0.281 Uiso 0.3 1 d R U P D 3
H3WB H 0.2813 0.3512 0.9817 0.281 Uiso 0.3 1 d R U P D 3
O4 O 0.2500 0.3515(17) 0.7500 0.28(2) Uiso 0.5 2 d S . P E 4
H4WA H 0.2600 0.3268 0.6604 0.415 Uiso 0.25 1 d R U P E 4
H4WB H 0.2674 0.3549 0.9416 0.415 Uiso 0.25 1 d R U P E 4
O5 O 0.2500 0.449(3) 0.7500 0.22(7) Uiso 0.1 2 d S . P F 5
H5WA H 0.2588 0.4699 0.8985 0.329 Uiso 0.05 1 d R U P F 5
H5WB H 0.2422 0.4300 0.9209 0.329 Uiso 0.05 1 d R U P F 5
O6 O 0.2764 0.452(3) 0.9488 0.15(6) Uiso 0.05 1 d R . P F 6
H6WA H 0.3034 0.4620 0.9456 0.229 Uiso 0.05 1 d R U P F 6
H6WB H 0.2594 0.4491 1.1429 0.229 Uiso 0.05 1 d R U P F 6


_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 2.127(4) 16_554 ?
Ag1 N1 2.127(4) . ?
Ag2 N2 2.100(6) 25_556 ?
Ag2 N2 2.100(6) . ?
N1 C1 1.323(6) . ?
N1 N1 1.374(8) 29 ?
N2 C1 1.329(6) 29 ?
N2 C1 1.329(6) . ?
N3 C1 1.398(12) . ?
O2 O2 1.3(2) 16_553 ?
O3 O3 1.10(7) 5_557 ?
O6 O6 1.52(7) 16_556 ?

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 158.9(2) 16_554 . ?
N2 Ag2 N2 180.0 25_556 . ?
C1 N1 N1 105.6(3) . 29 ?
C1 N1 Ag1 132.3(4) . . ?
N1 N1 Ag1 122.09(11) 29 . ?
C1 N2 C1 103.2(6) 29 . ?
C1 N2 Ag2 128.4(3) 29 . ?
C1 N2 Ag2 128.4(3) . . ?
N1 C1 N2 112.8(5) . . ?
N1 C1 N3 121.2(7) . . ?
N2 C1 N3 126.0(6) . . ?

_refine_diff_density_max         0.643
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.128

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_3'
_database_code_depnum_ccdc_archive 'CCDC 1404336'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H13 Ag6 Br N16 O'
_chemical_formula_weight         1076.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           118
_space_group_name_H-M_alt        'P -4 n 2'
_space_group_name_Hall           'P -4 -2n'

_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'
'y, -x, -z'
'-y, x, -z'
'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'

_cell_length_a                   19.455(2)
_cell_length_b                   19.455(2)
_cell_length_c                   3.5339(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1337.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.673
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    5.832
_shelx_estimated_absorpt_T_min   0.274
_shelx_estimated_absorpt_T_max   0.800
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8653
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         2.341
_diffrn_reflns_theta_max         25.983
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1328
_reflns_number_gt                1096
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.654
_reflns_Friedel_fraction_max     1.002
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1020P)²+55.2676P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 361 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.50(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1328
_refine_ls_number_parameters     84
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.1017
_refine_ls_wR_factor_ref         0.2584
_refine_ls_wR_factor_gt          0.2501
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.067
_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 0.37507(14) 0.45533(13) -0.0024(10) 0.0615(9) Uani 1 1 d . . . . .
Ag2 Ag 0.1661(2) 0.6661(2) 0.7500 0.0812(15) Uani 1 2 d S T P . .
Br1 Br 0.5000 0.5000 0.5000 0.104(3) Uani 1 4 d S T P . .
N1 N 0.3246(11) 0.5411(10) 0.212(7) 0.034(5) Uani 1 1 d . U . . .
N2 N 0.3541(11) 0.6058(13) 0.193(8) 0.043(6) Uani 1 1 d . . . . .
N3 N 0.2498(13) 0.6197(16) 0.458(8) 0.054(7) Uani 1 1 d . . . . .
N4 N 0.212(4) 0.501(3) 0.40(2) 0.07(2) Uani 0.5 1 d . . P A 2
H4A H 0.1731 0.5096 0.5092 0.088 Uiso 0.5 1 calc R U P A 2
H4B H 0.2215 0.4604 0.3268 0.088 Uiso 0.5 1 calc R U P A 2
N5 N 0.326(5) 0.722(3) 0.385(17) 0.11(4) Uani 0.5 1 d . . P B 2
H5A H 0.2975 0.7525 0.4663 0.129 Uiso 0.5 1 calc R U P B 2
H5B H 0.3663 0.7341 0.3128 0.129 Uiso 0.5 1 calc R U P B 2
C1 C 0.2604(14) 0.5552(16) 0.350(8) 0.040(7) Uani 1 1 d . . . . .
H1A H 0.2264 0.5218 0.3677 0.048 Uiso 0.5 1 calc R U P A 1
C2 C 0.3055(17) 0.6501(18) 0.370(8) 0.046(8) Uani 1 1 d . . . . .
H2A H 0.3136 0.6964 0.4160 0.055 Uiso 0.5 1 calc R U P B 1
O1 O 0.071(4) 0.571(4) 0.7500 0.04(3) Uiso 0.25 2 d S . P C 1
H1W H 0.0564 0.5788 0.5283 0.066 Uiso 0.125 1 d R U P C 1
O2 O 0.076(7) 0.576(7) 0.2500 0.09(5) Uiso 0.25 2 d S . P D 2
H2W H 0.0333 0.5845 0.2531 0.135 Uiso 0.125 1 d R U P D 2


_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 2.08(2) . ?
Ag1 N2 2.11(2) 4_655 ?
Ag2 N3 2.13(3) . ?
Ag2 N3 2.13(3) 7_456 ?
N1 C1 1.37(4) . ?
N1 N2 1.38(3) . ?
N2 C2 1.42(4) . ?
N2 Ag1 2.11(2) 3_565 ?
N3 C2 1.27(4) . ?
N3 C1 1.33(4) . ?
N4 C1 1.42(7) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N5 C2 1.46(7) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
C1 C2 2.05(5) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
O1 H1W 0.8482 . ?
O2 H2W 0.8543 . ?

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 161.2(9) . 4_655 ?
N3 Ag2 N3 152.1(17) . 7_456 ?
C1 N1 N2 102(2) . . ?
C1 N1 Ag1 136.2(19) . . ?
N2 N1 Ag1 121.0(17) . . ?
N1 N2 C2 105(2) . . ?
N1 N2 Ag1 124.2(17) . 3_565 ?
C2 N2 Ag1 131(2) . 3_565 ?
C2 N3 C1 104(3) . . ?
C2 N3 Ag2 125(2) . . ?
C1 N3 Ag2 131(2) . . ?
C1 N4 H4A 120.0 . . ?
C1 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C2 N5 H5A 120.0 . . ?
C2 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
N3 C1 N1 116(3) . . ?
N3 C1 N4 124(4) . . ?
N1 C1 N4 120(4) . . ?
N3 C1 C2 37.2(17) . . ?
N1 C1 C2 78.5(18) . . ?
N4 C1 C2 161(4) . . ?
N3 C1 H1A 122.2 . . ?
N1 C1 H1A 122.2 . . ?
C2 C1 H1A 159.2 . . ?
N3 C2 N2 113(3) . . ?
N3 C2 N5 132(5) . . ?
N2 C2 N5 115(4) . . ?
N3 C2 C1 39.1(18) . . ?
N2 C2 C1 74.0(19) . . ?
N5 C2 C1 170(4) . . ?
N3 C2 H2A 123.5 . . ?
N2 C2 H2A 123.5 . . ?
C1 C2 H2A 162.5 . . ?

_refine_diff_density_max         1.618
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.318

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1404337'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H29 Ag6 Br N12 O7'
_chemical_formula_weight         1180.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_H-M_alt        'I 41/a m d'
_space_group_name_Hall           '-I 4bd 2'

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

_cell_length_a                   29.419(2)
_cell_length_b                   29.419(2)
_cell_length_c                   3.5564(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3077.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.548
_exptl_crystal_F_000             2232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.092
_shelx_estimated_absorpt_T_min   0.630
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2520
_diffrn_reflns_av_unetI/netI     0.1117
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         3.097
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             804
_reflns_number_gt                461
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0905P)²+71.9862P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         804
_refine_ls_number_parameters     61
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.0942
_refine_ls_wR_factor_ref         0.2405
_refine_ls_wR_factor_gt          0.2003
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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_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 0.44027(6) 0.30973(6) 0.1250 0.0629(8) Uani 1 2 d S T P . .
Ag2 Ag 0.2500 0.2500 0.7500 0.1047(18) Uani 1 4 d S T P . .
Br1 Br 0.5000 0.2500 0.6250 0.0675(17) Uani 1 8 d S T P . .
N1 N 0.3807(5) 0.2736(5) 0.313(4) 0.052(4) Uani 1 1 d . . . . .
N2 N 0.3151(7) 0.2500 0.515(5) 0.066(7) Uani 1 2 d S T P B .
C1 C 0.3410(6) 0.2861(7) 0.440(5) 0.059(6) Uani 1 1 d . . . . .
H1 H 0.3320 0.3161 0.4745 0.071 Uiso 0.5 1 calc R U P A 1
C2 C 0.3259(14) 0.3334(15) 0.456(14) 0.084(15) Uani 0.5 1 d . . P B 2
H2A H 0.2955 0.3347 0.5523 0.125 Uiso 0.5 1 calc R U P B 2
H2B H 0.3266 0.3462 0.2079 0.125 Uiso 0.5 1 calc R U P B 2
H2C H 0.3458 0.3504 0.6178 0.125 Uiso 0.5 1 calc R U P B 2
O1 O 0.2500 0.363(7) 0.2500 0.20(7) Uiso 0.25 2 d S . P C 1
H1WA H 0.2500 0.3919 0.2500 0.300 Uiso 0.25 2 d R U P C 1
O2 O 0.238(5) 0.360(4) 0.62(3) 0.22(6) Uiso 0.25 1 d . . P D 2
H2WA H 0.2615 0.3443 0.5664 0.331 Uiso 0.25 1 d R U P D 2
H2WB H 0.2334 0.3782 0.8004 0.331 Uiso 0.25 1 d R U P D 2
O3 O 0.317(4) 0.433(4) 0.1250 0.16(5) Uiso 0.25 2 d S . P E 3
H3WA H 0.3041 0.4598 0.1359 0.233 Uiso 0.125 1 d R U P E 3
H3WB H 0.3412 0.4287 0.2425 0.233 Uiso 0.125 1 d R U P E 3
O4 O 0.267(5) 0.436(3) -0.19(6) 0.28(8) Uiso 0.25 1 d . . P F 4
H4WA H 0.2540 0.4235 -0.0042 0.423 Uiso 0.25 1 d R U P F 4
H4WB H 0.2714 0.4472 -0.4089 0.423 Uiso 0.25 1 d R U P F 4
O5 O 0.193(8) 0.397(8) 1.06(7) 0.21(10) Uiso 0.125 1 d . . P G 5
H5WA H 0.2036 0.4207 1.1703 0.313 Uiso 0.125 1 d R U P G 5
H5WB H 0.2010 0.3832 0.8599 0.313 Uiso 0.125 1 d R U P G 5


_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 2.157(14) . ?
Ag1 N1 2.157(14) 16_554 ?
Ag1 Br1 3.0558(19) . ?
Ag1 Br1 3.0558(19) 1_554 ?
Ag2 N2 2.09(2) 25_556 ?
Ag2 N2 2.09(2) . ?
Br1 Ag1 3.0557(19) 20_656 ?
Br1 Ag1 3.0557(19) 27_566 ?
Br1 Ag1 3.0557(19) 1_556 ?
Br1 Ag1 3.0557(19) 10_554 ?
Br1 Ag1 3.0557(19) 10 ?
Br1 Ag1 3.0557(19) 20_657 ?
Br1 Ag1 3.0557(19) 27_565 ?
N1 C1 1.30(2) . ?
N1 N1 1.39(3) 29 ?
N2 C1 1.33(2) . ?
N2 C1 1.33(2) 29 ?
C1 C2 1.46(4) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
O1 H1WA 0.8499 . ?
O2 O2 1.2(2) 5_556 ?
O2 H2WA 0.8500 . ?
O2 H2WB 0.8500 . ?
O3 H3WA 0.8578 . ?
O3 H3WB 0.8485 . ?
O4 O4 1.1(3) 5_554 ?
O4 H4WA 0.8500 . ?
O4 H4WB 0.8500 . ?
O5 H5WA 0.8501 . ?
O5 H5WB 0.8501 . ?

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 153.8(8) . 16_554 ?
N1 Ag1 Br1 90.2(4) . . ?
N1 Ag1 Br1 111.4(4) 16_554 . ?
N1 Ag1 Br1 111.4(4) . 1_554 ?
N1 Ag1 Br1 90.2(4) 16_554 1_554 ?
Br1 Ag1 Br1 71.17(5) . 1_554 ?
N2 Ag2 N2 180.0 25_556 . ?
Ag1 Br1 Ag1 180.00(5) 20_656 27_566 ?
Ag1 Br1 Ag1 109.79(3) 20_656 1_556 ?
Ag1 Br1 Ag1 70.21(3) 27_566 1_556 ?
Ag1 Br1 Ag1 70.21(3) 20_656 10_554 ?
Ag1 Br1 Ag1 109.79(3) 27_566 10_554 ?
Ag1 Br1 Ag1 180.0 1_556 10_554 ?
Ag1 Br1 Ag1 109.79(3) 20_656 10 ?
Ag1 Br1 Ag1 70.21(3) 27_566 10 ?
Ag1 Br1 Ag1 108.83(5) 1_556 10 ?
Ag1 Br1 Ag1 71.17(5) 10_554 10 ?
Ag1 Br1 Ag1 71.17(5) 20_656 20_657 ?
Ag1 Br1 Ag1 108.83(5) 27_566 20_657 ?
Ag1 Br1 Ag1 70.21(3) 1_556 20_657 ?
Ag1 Br1 Ag1 109.79(3) 10_554 20_657 ?
Ag1 Br1 Ag1 70.21(3) 10 20_657 ?
Ag1 Br1 Ag1 108.83(5) 20_656 27_565 ?
Ag1 Br1 Ag1 71.17(5) 27_566 27_565 ?
Ag1 Br1 Ag1 109.79(3) 1_556 27_565 ?
Ag1 Br1 Ag1 70.21(3) 10_554 27_565 ?
Ag1 Br1 Ag1 109.79(3) 10 27_565 ?
Ag1 Br1 Ag1 180.00(5) 20_657 27_565 ?
Ag1 Br1 Ag1 70.21(3) 20_656 . ?
Ag1 Br1 Ag1 109.79(3) 27_566 . ?
Ag1 Br1 Ag1 71.17(5) 1_556 . ?
Ag1 Br1 Ag1 108.83(5) 10_554 . ?
Ag1 Br1 Ag1 180.00(5) 10 . ?
Ag1 Br1 Ag1 109.79(3) 20_657 . ?
Ag1 Br1 Ag1 70.21(3) 27_565 . ?
C1 N1 N1 106.3(12) . 29 ?
C1 N1 Ag1 134.1(14) . . ?
N1 N1 Ag1 119.5(4) 29 . ?
C1 N2 C1 106(2) . 29 ?
C1 N2 Ag2 127.1(11) . . ?
C1 N2 Ag2 127.1(11) 29 . ?
N1 C1 N2 110.9(19) . . ?
N1 C1 C2 124(2) . . ?
N2 C1 C2 125(2) . . ?
N1 C1 H1 124.6 . . ?
N2 C1 H1 124.6 . . ?
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 . . ?
O2 O2 H2WA 71.5 5_556 . ?
O2 O2 H2WB 59.8 5_556 . ?
H2WA O2 H2WB 129.7 . . ?
H3WA O3 H3WB 119.5 . . ?
O4 O4 H4WA 83.5 5_554 . ?
O4 O4 H4WB 78.7 5_554 . ?
H4WA O4 H4WB 162.2 . . ?
H5WA O5 H5WB 133.5 . . ?

_refine_diff_density_max         0.889
_refine_diff_density_min         -2.387
_refine_diff_density_rms         0.246

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_4'
_database_code_depnum_ccdc_archive 'CCDC 1404338'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H17 Ag6 Br N12 O'
_chemical_formula_weight         1072.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'

_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'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x, -y+1/2, -z+1/4'
'-x, y+1/2, -z+1/4'
'-y, -x+1/2, z+1/4'
'y, x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, y+1, -z+3/4'
'-y+1/2, -x+1, z+3/4'
'y+1/2, x+1, z+3/4'

_cell_length_a                   28.503(3)
_cell_length_b                   28.503(3)
_cell_length_c                   3.5383(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2874.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.478
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    5.424
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.710
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2147
_diffrn_reflns_av_unetI/netI     0.1746
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         3.193
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        25.214
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_point_group_measured_fraction_full 0.815
_reflns_number_total             1164
_reflns_number_gt                747
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.365
_reflns_Friedel_fraction_max     0.550
_reflns_Friedel_fraction_full    0.559

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0596P)²+1015.6052P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 114 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.45(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1164
_refine_ls_number_parameters     86
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.2386
_refine_ls_R_factor_gt           0.1793
_refine_ls_wR_factor_ref         0.3731
_refine_ls_wR_factor_gt          0.3341
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003

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 0.95726(17) 0.9239(2) 1.0113(17) 0.0573(17) Uani 1 1 d . . . . .
Ag2 Ag 0.7500 0.9281(4) 0.3750 0.084(3) Uani 1 2 d S T P . .
Br1 Br 1.0000 1.0000 0.5000 0.080(5) Uani 1 4 d S T P . .
N1 N 0.8908(11) 0.9441(9) 0.832(10) 0.011(8) Uani 1 1 d D U . . .
N2 N 0.8777(10) 0.9906(9) 0.827(9) 0.009(8) Uani 1 1 d D U . . .
N3 N 0.8177(9) 0.9481(11) 0.619(10) 0.027(10) Uani 1 1 d D U . . .
C1 C 0.8542(12) 0.9213(11) 0.712(14) 0.063(19) Uani 1 1 d D U . . .
H1 H 0.8535 0.8888 0.6915 0.075 Uiso 0.5 1 calc R U P A 1
C2 C 0.855(6) 0.8702(18) 0.63(5) 0.09(6) Uani 0.5 1 d D U P B 2
H2A H 0.8828 0.8564 0.7354 0.130 Uiso 0.5 1 calc R U P B 2
H2B H 0.8559 0.8658 0.3561 0.130 Uiso 0.5 1 calc R U P B 2
H2C H 0.8278 0.8555 0.7278 0.130 Uiso 0.5 1 calc R U P B 2
C3 C 0.8348(11) 0.9905(10) 0.700(13) 0.038(14) Uani 1 1 d D U . . .
H3 H 0.8174 1.0178 0.6695 0.046 Uiso 0.5 1 calc R U P C 1
C4 C 0.807(3) 1.033(2) 0.59(3) 0.04(3) Uani 0.5 1 d D U P D 2
H4A H 0.8279 1.0553 0.4738 0.058 Uiso 0.5 1 calc R U P D 2
H4B H 0.7940 1.0468 0.8160 0.058 Uiso 0.5 1 calc R U P D 2
H4C H 0.7829 1.0244 0.4216 0.058 Uiso 0.5 1 calc R U P D 2
O1 O 0.742(5) 0.811(4) 0.28(4) 0.03(3) Uiso 0.25 1 d . . P . .
H1WA H 0.7184 0.7967 0.3611 0.039 Uiso 0.25 1 d R U P . .


_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 N2 2.07(3) 4_757 ?
Ag1 N1 2.08(3) . ?
Ag1 Br1 3.029(6) 1_556 ?
Ag1 Br1 3.075(6) . ?
Ag2 N3 2.19(2) . ?
Ag2 N3 2.19(2) 14_645 ?
Br1 Ag1 3.029(6) 1_554 ?
Br1 Ag1 3.029(6) 4_757 ?
Br1 Ag1 3.029(6) 3_774 ?
Br1 Ag1 3.029(6) 2_577 ?
Br1 Ag1 3.075(6) 3_775 ?
Br1 Ag1 3.075(6) 2_576 ?
Br1 Ag1 3.075(6) 4_756 ?
N1 C1 1.302(12) . ?
N1 N2 1.378(12) . ?
N2 C3 1.302(12) . ?
N2 Ag1 2.07(3) 2_577 ?
N3 C1 1.332(12) . ?
N3 C3 1.333(12) . ?
C1 C2 1.489(12) . ?
C3 C4 1.491(12) . ?
O1 O1 0.8(3) 14_645 ?

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
N2 Ag1 N1 156.3(8) 4_757 . ?
N2 Ag1 Br1 90.5(8) 4_757 1_556 ?
N1 Ag1 Br1 110.0(8) . 1_556 ?
N2 Ag1 Br1 109.1(8) 4_757 . ?
N1 Ag1 Br1 89.3(8) . . ?
Br1 Ag1 Br1 70.85(12) 1_556 . ?
N3 Ag2 N3 149.7(18) . 14_645 ?
Ag1 Br1 Ag1 109.02(11) 1_554 4_757 ?
Ag1 Br1 Ag1 110.4(2) 1_554 3_774 ?
Ag1 Br1 Ag1 109.02(12) 4_757 3_774 ?
Ag1 Br1 Ag1 109.02(12) 1_554 2_577 ?
Ag1 Br1 Ag1 110.4(2) 4_757 2_577 ?
Ag1 Br1 Ag1 109.02(11) 3_774 2_577 ?
Ag1 Br1 Ag1 70.85(12) 1_554 . ?
Ag1 Br1 Ag1 70.38(6) 4_757 . ?
Ag1 Br1 Ag1 178.77(19) 3_774 . ?
Ag1 Br1 Ag1 70.37(6) 2_577 . ?
Ag1 Br1 Ag1 178.77(19) 1_554 3_775 ?
Ag1 Br1 Ag1 70.37(6) 4_757 3_775 ?
Ag1 Br1 Ag1 70.85(12) 3_774 3_775 ?
Ag1 Br1 Ag1 70.37(6) 2_577 3_775 ?
Ag1 Br1 Ag1 107.9(2) . 3_775 ?
Ag1 Br1 Ag1 70.37(6) 1_554 2_576 ?
Ag1 Br1 Ag1 178.77(19) 4_757 2_576 ?
Ag1 Br1 Ag1 70.37(6) 3_774 2_576 ?
Ag1 Br1 Ag1 70.85(12) 2_577 2_576 ?
Ag1 Br1 Ag1 110.25(12) . 2_576 ?
Ag1 Br1 Ag1 110.25(11) 3_775 2_576 ?
Ag1 Br1 Ag1 70.37(6) 1_554 4_756 ?
Ag1 Br1 Ag1 70.85(12) 4_757 4_756 ?
Ag1 Br1 Ag1 70.37(6) 3_774 4_756 ?
Ag1 Br1 Ag1 178.77(19) 2_577 4_756 ?
Ag1 Br1 Ag1 110.25(11) . 4_756 ?
Ag1 Br1 Ag1 110.25(12) 3_775 4_756 ?
Ag1 Br1 Ag1 107.9(2) 2_576 4_756 ?
C1 N1 N2 105(3) . . ?
C1 N1 Ag1 134(2) . . ?
N2 N1 Ag1 121(2) . . ?
C3 N2 N1 105(3) . . ?
C3 N2 Ag1 134(2) . 2_577 ?
N1 N2 Ag1 121(2) . 2_577 ?
C1 N3 C3 100.4(12) . . ?
C1 N3 Ag2 129.5(19) . . ?
C3 N3 Ag2 130.1(19) . . ?
N1 C1 N3 115(2) . . ?
N1 C1 C2 123(7) . . ?
N3 C1 C2 122(7) . . ?
N2 C3 N3 115(2) . . ?
N2 C3 C4 125(5) . . ?
N3 C3 C4 119(5) . . ?

_refine_diff_density_max         1.528
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.341

_shelxl_version_number           2013-2

