# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 1026398'
_audit_update_record             
;
2014-09-26 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H18 Ag N7 O9'
_chemical_formula_sum            'C12 H18 Ag N7 O9'
_chemical_formula_weight         512.20

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

_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                   6.6943(1)
_cell_length_b                   11.6850(2)
_cell_length_c                   12.9020(3)
_cell_angle_alpha                63.716(2)
_cell_angle_beta                 88.784(1)
_cell_angle_gamma                87.443(1)
_cell_volume                     903.99(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19131
_cell_measurement_theta_min      3.0300
_cell_measurement_theta_max      38.6420

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_F_000             516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.181
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.90848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_reflns_number            15883
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.046
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4330
_reflns_number_gt                4255
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;  
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.
;
_computing_structure_refinement  
;  
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.
;
_computing_molecular_graphics    
; 
C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe, E.
Pidcock, L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood
(2008). J. Appl. Cryst. 41, 466--470.

Spek, A. L. (2009). Acta Cryst. D65, 148--155.
;
_computing_publication_material  
;
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.

Westrip, S. P. (2010). J. Appl. Cryst. 43, 920--925.
;

_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)+(0.0240P)²+0.5614P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4330
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0168
_refine_ls_wR_factor_ref         0.0448
_refine_ls_wR_factor_gt          0.0446
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.74754(2) 0.64762(2) 0.50478(2) 0.01440(4) Uani 1 1 d . . . . .
O1 O 0.03142(16) 0.71726(10) 0.74632(9) 0.0195(2) Uani 1 1 d . . . . .
O2 O 0.31810(15) 0.33365(10) 1.01008(8) 0.01725(19) Uani 1 1 d . . . . .
O3 O 0.39915(16) 0.23208(9) 0.90801(9) 0.0194(2) Uani 1 1 d . . . . .
O4 O 1.43309(16) 0.94679(10) 0.32232(9) 0.0205(2) Uani 1 1 d . . . . .
O5 O 1.20474(16) 0.91492(11) 0.00148(9) 0.0226(2) Uani 1 1 d . . . . .
O6 O 1.12360(17) 0.71640(11) 0.06771(9) 0.0230(2) Uani 1 1 d . . . . .
N1 N 0.60790(16) 0.57545(10) 0.67189(9) 0.0119(2) Uani 1 1 d . . . . .
N2 N 0.42782(15) 0.56594(10) 0.82192(9) 0.01039(19) Uani 1 1 d . . . . .
N3 N 0.38306(16) 0.33041(10) 0.92110(9) 0.0124(2) Uani 1 1 d . . . . .
N4 N 0.89006(16) 0.76362(10) 0.34330(9) 0.0119(2) Uani 1 1 d . . . . .
N5 N 1.06815(16) 0.91654(10) 0.21057(9) 0.01145(19) Uani 1 1 d . . . . .
N6 N 1.13544(17) 0.81685(11) 0.07699(10) 0.0153(2) Uani 1 1 d . . . . .
C1 C 0.55869(19) 0.45167(12) 0.73559(11) 0.0123(2) Uani 1 1 d . . . . .
H1 H 0.5949 0.3838 0.7189 0.015 Uiso 1 1 calc R U . . .
C2 C 0.44725(19) 0.44415(12) 0.82797(11) 0.0111(2) Uani 1 1 d . . . . .
C3 C 0.52613(18) 0.64282(12) 0.72462(11) 0.0116(2) Uani 1 1 d . . . . .
C4 C 0.5444(2) 0.78224(12) 0.68236(12) 0.0168(2) Uani 1 1 d . . . . .
H4A H 0.6283 0.7977 0.7339 0.025 Uiso 1 1 calc R U . . .
H4B H 0.4143 0.8216 0.6794 0.025 Uiso 1 1 calc R U . . .
H4C H 0.6024 0.8178 0.6064 0.025 Uiso 1 1 calc R U . . .
C5 C 0.29321(19) 0.60942(12) 0.89040(11) 0.0131(2) Uani 1 1 d . . . . .
H5A H 0.3301 0.6935 0.8791 0.016 Uiso 1 1 calc R U . . .
H5B H 0.3087 0.5514 0.9718 0.016 Uiso 1 1 calc R U . . .
C6 C 0.07546(19) 0.61509(13) 0.85581(11) 0.0150(2) Uani 1 1 d . . . . .
H6A H 0.0457 0.5353 0.8545 0.018 Uiso 1 1 calc R U . . .
H6B H -0.0100 0.6243 0.9135 0.018 Uiso 1 1 calc R U . . .
C7 C 0.95124(19) 0.72320(12) 0.26347(11) 0.0126(2) Uani 1 1 d . . . . .
H7 H 0.9230 0.6454 0.2647 0.015 Uiso 1 1 calc R U . . .
C8 C 1.06122(19) 0.81599(12) 0.18108(11) 0.0124(2) Uani 1 1 d . . . . .
C9 C 0.96313(18) 0.88004(12) 0.30989(11) 0.0118(2) Uani 1 1 d . . . . .
C10 C 0.9306(2) 0.95785(13) 0.37419(12) 0.0172(3) Uani 1 1 d . . . . .
H10A H 0.8162 0.9286 0.4238 0.026 Uiso 1 1 calc R U . . .
H10B H 0.9079 1.0459 0.3204 0.026 Uiso 1 1 calc R U . . .
H10C H 1.0465 0.9494 0.4199 0.026 Uiso 1 1 calc R U . . .
C11 C 1.1977(2) 1.02705(12) 0.16134(12) 0.0156(2) Uani 1 1 d . . . . .
H11A H 1.1491 1.0914 0.1850 0.019 Uiso 1 1 calc R U . . .
H11B H 1.1930 1.0644 0.0776 0.019 Uiso 1 1 calc R U . . .
C12 C 1.4125(2) 0.98626(13) 0.20198(12) 0.0172(3) Uani 1 1 d . . . . .
H12A H 1.4561 0.9165 0.1844 0.021 Uiso 1 1 calc R U . . .
H12B H 1.4983 1.0571 0.1601 0.021 Uiso 1 1 calc R U . . .
N7 N 0.75837(15) 0.35590(10) 0.48560(9) 0.0136(2) Uani 1 1 d . . . . .
O7A O 0.8250(2) 0.46286(12) 0.43966(13) 0.0231(4) Uani 0.794(3) 1 d . . P A 1
O8A O 0.64917(19) 0.32189(13) 0.57660(11) 0.0171(3) Uani 0.794(3) 1 d . . P A 1
O9A O 0.7999(3) 0.27350(14) 0.45057(15) 0.0179(3) Uani 0.794(3) 1 d . . P A 1
O7B O 0.8679(7) 0.4282(5) 0.3894(4) 0.0143(12) Uani 0.206(3) 1 d . . P A 2
O8B O 0.6782(8) 0.4148(5) 0.5336(5) 0.0197(13) Uani 0.206(3) 1 d . . P A 2
O9B O 0.7302(10) 0.2500(5) 0.4996(6) 0.0157(11) Uani 0.206(3) 1 d . . P A 2
H1A H 0.071(3) 0.699(2) 0.699(2) 0.026(5) Uiso 1 1 d . . . . .
H4 H 1.404(3) 0.876(2) 0.3575(19) 0.030(6) Uiso 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
Ag1 N1 2.1467(11) . ?
Ag1 N4 2.1490(11) . ?
O1 C6 1.4144(16) . ?
O1 H1A 0.77(2) . ?
O2 N3 1.2346(15) . ?
O3 N3 1.2330(15) . ?
O4 C12 1.4183(17) . ?
O4 H4 0.78(2) . ?
O5 N6 1.2317(16) . ?
O6 N6 1.2375(16) . ?
N1 C3 1.3424(16) . ?
N1 C1 1.3617(16) . ?
N2 C3 1.3546(16) . ?
N2 C2 1.3906(15) . ?
N2 C5 1.4743(15) . ?
N3 C2 1.4175(16) . ?
N4 C9 1.3442(16) . ?
N4 C7 1.3591(16) . ?
N5 C9 1.3501(16) . ?
N5 C8 1.3888(16) . ?
N5 C11 1.4741(15) . ?
N6 C8 1.4181(16) . ?
C1 C2 1.3638(17) . ?
C1 H1 0.9300 . ?
C3 C4 1.4814(17) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.5235(18) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.3656(17) . ?
C7 H7 0.9300 . ?
C9 C10 1.4848(17) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.5232(19) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
N7 O9B 1.192(5) . ?
N7 O8B 1.215(5) . ?
N7 O7A 1.2227(17) . ?
N7 O9A 1.2509(17) . ?
N7 O8A 1.2834(16) . ?
N7 O7B 1.371(5) . ?

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 N4 165.30(4) . . ?
C6 O1 H1A 109.3(16) . . ?
C12 O4 H4 110.8(16) . . ?
C3 N1 C1 107.15(10) . . ?
C3 N1 Ag1 127.68(9) . . ?
C1 N1 Ag1 124.44(8) . . ?
C3 N2 C2 105.63(10) . . ?
C3 N2 C5 125.56(11) . . ?
C2 N2 C5 127.55(11) . . ?
O3 N3 O2 123.69(11) . . ?
O3 N3 C2 116.72(11) . . ?
O2 N3 C2 119.58(11) . . ?
C9 N4 C7 106.81(11) . . ?
C9 N4 Ag1 127.34(9) . . ?
C7 N4 Ag1 125.11(9) . . ?
C9 N5 C8 105.67(10) . . ?
C9 N5 C11 125.14(11) . . ?
C8 N5 C11 127.89(11) . . ?
O5 N6 O6 123.78(12) . . ?
O5 N6 C8 119.75(12) . . ?
O6 N6 C8 116.47(11) . . ?
N1 C1 C2 108.37(11) . . ?
N1 C1 H1 125.8 . . ?
C2 C1 H1 125.8 . . ?
C1 C2 N2 107.94(11) . . ?
C1 C2 N3 126.04(11) . . ?
N2 C2 N3 125.63(11) . . ?
N1 C3 N2 110.90(11) . . ?
N1 C3 C4 124.21(12) . . ?
N2 C3 C4 124.89(11) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 111.52(10) . . ?
N2 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
O1 C6 C5 112.65(11) . . ?
O1 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
O1 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N4 C7 C8 108.57(11) . . ?
N4 C7 H7 125.7 . . ?
C8 C7 H7 125.7 . . ?
C7 C8 N5 107.77(11) . . ?
C7 C8 N6 126.32(12) . . ?
N5 C8 N6 125.53(11) . . ?
N4 C9 N5 111.17(11) . . ?
N4 C9 C10 124.00(12) . . ?
N5 C9 C10 124.83(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 110.52(10) . . ?
N5 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
O4 C12 C11 112.13(11) . . ?
O4 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
O4 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
O9B N7 O8B 128.6(5) . . ?
O7A N7 O9A 122.45(15) . . ?
O7A N7 O8A 120.35(13) . . ?
O9A N7 O8A 117.12(14) . . ?
O9B N7 O7B 115.3(4) . . ?
O8B N7 O7B 114.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 C2 -0.37(14) . . . . ?
Ag1 N1 C1 C2 -171.18(8) . . . . ?
N1 C1 C2 N2 -0.37(14) . . . . ?
N1 C1 C2 N3 -173.41(11) . . . . ?
C3 N2 C2 C1 0.95(14) . . . . ?
C5 N2 C2 C1 168.59(11) . . . . ?
C3 N2 C2 N3 174.03(12) . . . . ?
C5 N2 C2 N3 -18.3(2) . . . . ?
O3 N3 C2 C1 -13.33(19) . . . . ?
O2 N3 C2 C1 165.59(12) . . . . ?
O3 N3 C2 N2 174.83(12) . . . . ?
O2 N3 C2 N2 -6.26(19) . . . . ?
C1 N1 C3 N2 1.01(14) . . . . ?
Ag1 N1 C3 N2 171.43(8) . . . . ?
C1 N1 C3 C4 -179.85(12) . . . . ?
Ag1 N1 C3 C4 -9.43(18) . . . . ?
C2 N2 C3 N1 -1.22(14) . . . . ?
C5 N2 C3 N1 -169.17(11) . . . . ?
C2 N2 C3 C4 179.65(12) . . . . ?
C5 N2 C3 C4 11.69(19) . . . . ?
C3 N2 C5 C6 95.05(14) . . . . ?
C2 N2 C5 C6 -70.27(16) . . . . ?
N2 C5 C6 O1 -71.96(14) . . . . ?
C9 N4 C7 C8 -0.26(14) . . . . ?
Ag1 N4 C7 C8 -170.96(8) . . . . ?
N4 C7 C8 N5 -0.06(14) . . . . ?
N4 C7 C8 N6 -173.29(12) . . . . ?
C9 N5 C8 C7 0.36(14) . . . . ?
C11 N5 C8 C7 167.75(12) . . . . ?
C9 N5 C8 N6 173.65(12) . . . . ?
C11 N5 C8 N6 -19.0(2) . . . . ?
O5 N6 C8 C7 168.39(13) . . . . ?
O6 N6 C8 C7 -10.82(19) . . . . ?
O5 N6 C8 N5 -3.67(19) . . . . ?
O6 N6 C8 N5 177.12(12) . . . . ?
C7 N4 C9 N5 0.50(14) . . . . ?
Ag1 N4 C9 N5 170.93(8) . . . . ?
C7 N4 C9 C10 -179.84(12) . . . . ?
Ag1 N4 C9 C10 -9.41(18) . . . . ?
C8 N5 C9 N4 -0.53(14) . . . . ?
C11 N5 C9 N4 -168.37(11) . . . . ?
C8 N5 C9 C10 179.81(12) . . . . ?
C11 N5 C9 C10 12.0(2) . . . . ?
C9 N5 C11 C12 92.61(15) . . . . ?
C8 N5 C11 C12 -72.50(16) . . . . ?
N5 C11 C12 O4 -67.16(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O9A 0.77(2) 1.99(2) 2.718(2) 157(2) 2_666
O1 H1A O7B 0.77(2) 2.26(2) 2.982(5) 157(2) 2_666
O4 H4 O8A 0.78(2) 2.12(2) 2.8911(17) 168(2) 2_766
O4 H4 O9B 0.78(2) 2.01(2) 2.683(7) 145(2) 2_766

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.086

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 1026399'
_audit_update_record             
;
2014-09-26 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H18 Ag Cl N6 O10'
_chemical_formula_sum            'C12 H18 Ag Cl N6 O10'
_chemical_formula_weight         549.64

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

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

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

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

_cell_length_a                   7.35420(1)
_cell_length_b                   9.5694(2)
_cell_length_c                   27.1612(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.151(1)
_cell_angle_gamma                90
_cell_volume                     1911.47(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30943
_cell_measurement_theta_min      2.5380
_cell_measurement_theta_max      40.7850

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.262
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_T_min  0.81214
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_reflns_number            45710
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.128
_diffrn_reflns_theta_max         27.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4607
_reflns_number_gt                4401
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;  
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.
;
_computing_structure_refinement  
;  
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.
;
_computing_molecular_graphics    
; 
C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe, E.
Pidcock, L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood
(2008). J. Appl. Cryst. 41, 466--470.

Spek, A. L. (2009). Acta Cryst. D65, 148--155.
;
_computing_publication_material  
;
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.

Westrip, S. P. (2010). J. Appl. Cryst. 43, 920--925.
;

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+2.1443P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4607
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0521
_refine_ls_wR_factor_gt          0.0512
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.28237(2) 0.43731(2) 0.50055(2) 0.01403(5) Uani 1 1 d . . . . .
O1 O -0.0647(2) 0.03409(17) 0.35757(6) 0.0203(3) Uani 1 1 d . . . . .
O2 O -0.0866(2) 0.44751(18) 0.28068(6) 0.0238(4) Uani 1 1 d . . . . .
O3 O -0.0698(2) 0.64560(17) 0.31975(6) 0.0214(3) Uani 1 1 d . . . . .
O4 O 0.7430(3) 0.1366(2) 0.63898(6) 0.0258(4) Uani 1 1 d . . . . .
O5 O 0.5767(3) 0.48243(19) 0.72854(6) 0.0272(4) Uani 1 1 d . . . . .
O6 O 0.4816(2) 0.67364(16) 0.69342(6) 0.0180(3) Uani 1 1 d . . . . .
N1 N 0.2039(2) 0.42153(17) 0.42529(6) 0.0131(3) Uani 1 1 d . . . . .
N2 N 0.1300(2) 0.32098(18) 0.35433(6) 0.0123(3) Uani 1 1 d . . . . .
N3 N -0.0357(2) 0.5202(2) 0.31583(6) 0.0158(4) Uani 1 1 d . . . . .
N4 N 0.3549(2) 0.42175(18) 0.57618(6) 0.0126(3) Uani 1 1 d . . . . .
N5 N 0.4507(2) 0.32681(18) 0.64607(6) 0.0119(3) Uani 1 1 d . . . . .
N6 N 0.5048(2) 0.54588(19) 0.69404(6) 0.0156(3) Uani 1 1 d . . . . .
C1 C 0.1131(3) 0.5181(2) 0.39811(7) 0.0134(4) Uani 1 1 d . . . . .
H1 H 0.0873 0.6094 0.4076 0.016 Uiso 1 1 calc R U . . .
C2 C 0.0662(3) 0.4574(2) 0.35425(7) 0.0130(4) Uani 1 1 d . . . . .
C3 C 0.2139(3) 0.3039(2) 0.39844(7) 0.0128(4) Uani 1 1 d . . . . .
C4 C 0.3073(3) 0.1748(2) 0.41510(8) 0.0191(4) Uani 1 1 d . . . . .
H4A H 0.3880 0.1967 0.4418 0.029 Uiso 1 1 calc R U . . .
H4B H 0.3757 0.1361 0.3883 0.029 Uiso 1 1 calc R U . . .
H4C H 0.2186 0.1080 0.4259 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1136(3) 0.2135(2) 0.31534(7) 0.0159(4) Uani 1 1 d . . . . .
H5A H 0.2143 0.1485 0.3182 0.019 Uiso 1 1 calc R U . . .
H5B H 0.1217 0.2583 0.2834 0.019 Uiso 1 1 calc R U . . .
C6 C -0.0641(3) 0.1330(2) 0.31831(8) 0.0176(4) Uani 1 1 d . . . . .
H6A H -0.1634 0.1984 0.3229 0.021 Uiso 1 1 calc R U . . .
H6B H -0.0844 0.0844 0.2874 0.021 Uiso 1 1 calc R U . . .
C7 C 0.3881(3) 0.5277(2) 0.60831(7) 0.0129(4) Uani 1 1 d . . . . .
H7 H 0.3727 0.6225 0.6020 0.015 Uiso 1 1 calc R U . . .
C8 C 0.4479(3) 0.4709(2) 0.65160(7) 0.0126(4) Uani 1 1 d . . . . .
C9 C 0.3926(3) 0.3017(2) 0.59971(7) 0.0125(4) Uani 1 1 d . . . . .
C10 C 0.3698(3) 0.1613(2) 0.57753(8) 0.0166(4) Uani 1 1 d . . . . .
H10A H 0.2982 0.1687 0.5480 0.025 Uiso 1 1 calc R U . . .
H10B H 0.3093 0.1009 0.6005 0.025 Uiso 1 1 calc R U . . .
H10C H 0.4869 0.1232 0.5697 0.025 Uiso 1 1 calc R U . . .
C11 C 0.4874(3) 0.2187(2) 0.68342(8) 0.0161(4) Uani 1 1 d . . . . .
H11A H 0.4180 0.1355 0.6755 0.019 Uiso 1 1 calc R U . . .
H11B H 0.4475 0.2521 0.7153 0.019 Uiso 1 1 calc R U . . .
C12 C 0.6873(3) 0.1817(2) 0.68618(8) 0.0182(4) Uani 1 1 d . . . . .
H12A H 0.7576 0.2626 0.6962 0.022 Uiso 1 1 calc R U . . .
H12B H 0.7065 0.1078 0.7101 0.022 Uiso 1 1 calc R U . . .
H1A H -0.090(4) 0.070(3) 0.3819(13) 0.034(9) Uiso 1 1 d . . . . .
H4 H 0.838(5) 0.106(4) 0.6412(13) 0.037(9) Uiso 1 1 d . . . . .
Cl1 Cl 0.18898(6) 0.79724(5) 0.51198(2) 0.01319(9) Uani 1 1 d . . . . .
O7 O 0.3455(2) 0.71097(16) 0.50158(7) 0.0227(3) Uani 1 1 d . . . . .
O8 O 0.0341(2) 0.7432(2) 0.48587(6) 0.0273(4) Uani 1 1 d . . . . .
O9 O 0.2249(2) 0.93823(15) 0.49830(7) 0.0273(3) Uani 1 1 d . . . . .
O10 O 0.1542(2) 0.78951(18) 0.56471(6) 0.0234(3) 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
Ag1 N4 2.1261(17) . ?
Ag1 N1 2.1281(17) . ?
O1 C6 1.426(3) . ?
O1 H1A 0.77(3) . ?
O2 N3 1.238(2) . ?
O3 N3 1.230(2) . ?
O4 C12 1.414(3) . ?
O4 H4 0.76(4) . ?
O5 N6 1.235(2) . ?
O6 N6 1.235(2) . ?
N1 C3 1.343(3) . ?
N1 C1 1.357(3) . ?
N2 C3 1.356(2) . ?
N2 C2 1.388(3) . ?
N2 C5 1.481(2) . ?
N3 C2 1.417(3) . ?
N4 C9 1.344(3) . ?
N4 C7 1.360(3) . ?
N5 C9 1.350(2) . ?
N5 C8 1.387(3) . ?
N5 C11 1.473(2) . ?
N6 C8 1.420(3) . ?
C1 C2 1.369(3) . ?
C1 H1 0.9300 . ?
C3 C4 1.484(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.519(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.367(3) . ?
C7 H7 0.9300 . ?
C9 C10 1.482(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.514(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
Cl1 O9 1.4243(16) . ?
Cl1 O8 1.4365(17) . ?
Cl1 O7 1.4451(15) . ?
Cl1 O10 1.4573(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ag1 N1 171.82(7) . . ?
C6 O1 H1A 110(2) . . ?
C12 O4 H4 108(3) . . ?
C3 N1 C1 107.63(17) . . ?
C3 N1 Ag1 124.47(13) . . ?
C1 N1 Ag1 127.28(14) . . ?
C3 N2 C2 105.52(16) . . ?
C3 N2 C5 125.76(17) . . ?
C2 N2 C5 128.71(17) . . ?
O3 N3 O2 123.58(18) . . ?
O3 N3 C2 117.22(18) . . ?
O2 N3 C2 119.20(18) . . ?
C9 N4 C7 107.22(16) . . ?
C9 N4 Ag1 124.79(13) . . ?
C7 N4 Ag1 127.74(14) . . ?
C9 N5 C8 105.86(16) . . ?
C9 N5 C11 125.03(17) . . ?
C8 N5 C11 128.76(17) . . ?
O6 N6 O5 123.79(18) . . ?
O6 N6 C8 116.71(17) . . ?
O5 N6 C8 119.49(18) . . ?
N1 C1 C2 107.86(18) . . ?
N1 C1 H1 126.1 . . ?
C2 C1 H1 126.1 . . ?
C1 C2 N2 108.27(17) . . ?
C1 C2 N3 126.35(19) . . ?
N2 C2 N3 125.34(18) . . ?
N1 C3 N2 110.72(17) . . ?
N1 C3 C4 123.92(18) . . ?
N2 C3 C4 125.36(18) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 112.52(17) . . ?
N2 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
O1 C6 C5 112.39(18) . . ?
O1 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
O1 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
N4 C7 C8 108.17(18) . . ?
N4 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
C7 C8 N5 107.90(17) . . ?
C7 C8 N6 126.17(19) . . ?
N5 C8 N6 125.88(18) . . ?
N4 C9 N5 110.84(17) . . ?
N4 C9 C10 123.98(18) . . ?
N5 C9 C10 125.17(18) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 112.01(17) . . ?
N5 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N5 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O4 C12 C11 108.05(17) . . ?
O4 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
O4 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
O9 Cl1 O8 111.08(11) . . ?
O9 Cl1 O7 109.99(10) . . ?
O8 Cl1 O7 109.19(10) . . ?
O9 Cl1 O10 109.73(11) . . ?
O8 Cl1 O10 109.03(10) . . ?
O7 Cl1 O10 107.76(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O10 0.77(3) 2.03(3) 2.783(2) 165(3) 3_566
O4 H4 O1 0.76(4) 2.14(4) 2.877(2) 164(3) 3_656

_refine_diff_density_max         0.700
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1026400'
_audit_update_record             
;
2014-09-26 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H18 Ag F3 N6 O8'
_chemical_formula_sum            'C14 H18 Ag F3 N6 O8'
_chemical_formula_weight         563.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.8445(1)
_cell_length_b                   6.6393(1)
_cell_length_c                   28.8769(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.267(1)
_cell_angle_gamma                90
_cell_volume                     1985.43(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26300
_cell_measurement_theta_min      2.7250
_cell_measurement_theta_max      40.8610

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.101
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_T_min  0.88556
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            23785
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.080
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4332
_reflns_number_gt                4162
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;  
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.
;
_computing_structure_refinement  
;  
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.
;
_computing_molecular_graphics    
; 
C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe, E.
Pidcock, L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood
(2008). J. Appl. Cryst. 41, 466--470.

Spek, A. L. (2009). Acta Cryst. D65, 148--155.
;
_computing_publication_material  
;
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.

Westrip, S. P. (2010). J. Appl. Cryst. 43, 920--925.
;

_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)+(0.0200P)²+2.6269P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00163(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4332
_refine_ls_number_parameters     328
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0550
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.273
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.61025(2) 0.72682(2) 0.51212(2) 0.01944(6) Uani 1 1 d . . . . .
O1 O 0.74627(13) 0.2120(2) 0.35905(5) 0.0206(3) Uani 1 1 d . . . . .
O2 O 0.36748(13) 0.4709(2) 0.28327(5) 0.0221(3) Uani 1 1 d . . . . .
O3 O 0.23935(12) 0.5863(2) 0.32272(5) 0.0218(3) Uani 1 1 d . . . . .
O4 O 1.08227(14) 1.0862(2) 0.65026(5) 0.0237(3) Uani 1 1 d . . . . .
O5 O 0.81774(13) 1.0000(2) 0.74165(5) 0.0227(3) Uani 1 1 d . . . . .
O6 O 0.61400(12) 1.0361(2) 0.70206(5) 0.0176(3) Uani 1 1 d . . . . .
N1 N 0.57088(15) 0.6746(2) 0.43465(5) 0.0152(3) Uani 1 1 d . . . . .
N2 N 0.58319(14) 0.5829(2) 0.36215(5) 0.0136(3) Uani 1 1 d . . . . .
N3 N 0.34799(15) 0.5472(2) 0.31941(6) 0.0167(3) Uani 1 1 d . . . . .
N4 N 0.70820(15) 0.7810(2) 0.58790(5) 0.0155(3) Uani 1 1 d . . . . .
N5 N 0.86055(14) 0.8306(2) 0.65764(5) 0.0135(3) Uani 1 1 d . . . . .
N6 N 0.72558(14) 0.9854(2) 0.70456(5) 0.0145(3) Uani 1 1 d . . . . .
C1 C 0.44830(17) 0.6489(3) 0.40512(6) 0.0152(3) Uani 1 1 d . . . . .
H1 H 0.3716 0.6677 0.4141 0.018 Uiso 1 1 calc R U . . .
C2 C 0.45408(17) 0.5917(3) 0.36040(6) 0.0141(3) Uani 1 1 d . . . . .
C3 C 0.65017(17) 0.6348(3) 0.40796(6) 0.0148(3) Uani 1 1 d . . . . .
C4 C 0.79318(18) 0.6470(3) 0.42595(7) 0.0215(4) Uani 1 1 d . . . . .
H4A H 0.8202 0.6759 0.4608 0.032 Uiso 1 1 calc R U . . .
H4B H 0.8233 0.7547 0.4088 0.032 Uiso 1 1 calc R U . . .
H4C H 0.8304 0.5184 0.4201 0.032 Uiso 1 1 calc R U . . .
C5 C 0.64022(17) 0.5255(3) 0.32349(6) 0.0165(4) Uani 1 1 d . . . . .
H5A H 0.7275 0.5854 0.3306 0.020 Uiso 1 1 calc R U . . .
H5B H 0.5864 0.5809 0.2922 0.020 Uiso 1 1 calc R U . . .
C6 C 0.65011(18) 0.2977(3) 0.31910(7) 0.0179(4) Uani 1 1 d . . . . .
H6A H 0.5655 0.2362 0.3170 0.021 Uiso 1 1 calc R U . . .
H6B H 0.6708 0.2656 0.2888 0.021 Uiso 1 1 calc R U . . .
C7 C 0.65214(17) 0.8735(3) 0.61864(6) 0.0142(3) Uani 1 1 d . . . . .
H7 H 0.5637 0.9099 0.6113 0.017 Uiso 1 1 calc R U . . .
C8 C 0.74471(16) 0.9050(3) 0.66167(6) 0.0130(3) Uani 1 1 d . . . . .
C9 C 0.83345(18) 0.7561(3) 0.61232(7) 0.0162(3) Uani 1 1 d . . . . .
C10 C 0.9282(2) 0.6499(3) 0.59316(7) 0.0244(4) Uani 1 1 d . . . . .
H10A H 0.8899 0.6245 0.5584 0.037 Uiso 1 1 calc R U . . .
H10B H 0.9519 0.5215 0.6102 0.037 Uiso 1 1 calc R U . . .
H10C H 1.0056 0.7335 0.5982 0.037 Uiso 1 1 calc R U . . .
C11 C 0.99018(17) 0.8381(3) 0.69313(6) 0.0173(4) Uani 1 1 d . . . . .
H11A H 1.0454 0.7338 0.6849 0.021 Uiso 1 1 calc R U . . .
H11B H 0.9833 0.8074 0.7258 0.021 Uiso 1 1 calc R U . . .
C12 C 1.05298(18) 1.0430(3) 0.69396(7) 0.0201(4) Uani 1 1 d . . . . .
H12A H 0.9942 1.1481 0.6995 0.024 Uiso 1 1 calc R U . . .
H12B H 1.1336 1.0478 0.7214 0.024 Uiso 1 1 calc R U . . .
H1A H 0.716(3) 0.200(4) 0.3790(10) 0.029(7) Uiso 1 1 d . . . . .
H4 H 1.135(2) 1.006(4) 0.6480(9) 0.025(6) Uiso 1 1 d . . . . .
O7 O 0.37340(18) 0.7717(4) 0.49291(6) 0.0588(7) Uani 1 1 d . . . . .
O8 O 0.36064(13) 0.8100(2) 0.56805(5) 0.0213(3) Uani 1 1 d . . . . .
C13 C 0.31742(18) 0.8036(3) 0.52344(7) 0.0213(4) Uani 1 1 d . . . . .
C14 C 0.17021(19) 0.8397(3) 0.50221(7) 0.0230(4) Uani 1 1 d D . . . .
F1A F 0.11688(16) 0.8922(4) 0.53767(6) 0.0361(6) Uani 0.729(4) 1 d D U P A 1
F2A F 0.1097(4) 0.6778(4) 0.48293(15) 0.0674(12) Uani 0.729(4) 1 d D U P A 1
F3A F 0.14259(19) 0.9942(4) 0.47260(9) 0.0398(7) Uani 0.729(4) 1 d D U P A 1
F1B F 0.1296(6) 1.0091(9) 0.5142(3) 0.069(2) Uani 0.271(4) 1 d D U P A 2
F2B F 0.0977(6) 0.6817(9) 0.5033(3) 0.0283(14) Uani 0.271(4) 1 d D U P A 2
F3B F 0.1374(6) 0.8601(13) 0.45342(15) 0.062(2) Uani 0.271(4) 1 d D U P A 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 N4 2.1603(15) . ?
Ag1 N1 2.1771(15) . ?
Ag1 O7 2.4795(18) . ?
O1 C6 1.424(2) . ?
O1 H1A 0.75(3) . ?
O2 N3 1.233(2) . ?
O3 N3 1.238(2) . ?
O4 C12 1.419(2) . ?
O4 H4 0.80(3) . ?
O5 N6 1.233(2) . ?
O6 N6 1.237(2) . ?
N1 C3 1.340(2) . ?
N1 C1 1.360(2) . ?
N2 C3 1.351(2) . ?
N2 C2 1.387(2) . ?
N2 C5 1.478(2) . ?
N3 C2 1.415(2) . ?
N4 C9 1.342(2) . ?
N4 C7 1.362(2) . ?
N5 C9 1.347(2) . ?
N5 C8 1.386(2) . ?
N5 C11 1.474(2) . ?
N6 C8 1.419(2) . ?
C1 C2 1.365(2) . ?
C1 H1 0.9500 . ?
C3 C4 1.484(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.524(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.362(2) . ?
C7 H7 0.9500 . ?
C9 C10 1.482(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.519(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O7 C13 1.228(3) . ?
O8 C13 1.234(2) . ?
C13 C14 1.549(3) . ?
C14 F1B 1.292(4) . ?
C14 F2A 1.296(3) . ?
C14 F3A 1.312(2) . ?
C14 F2B 1.317(4) . ?
C14 F3B 1.354(4) . ?
C14 F1A 1.362(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ag1 N1 162.73(6) . . ?
N4 Ag1 O7 111.83(6) . . ?
N1 Ag1 O7 85.13(6) . . ?
C6 O1 H1A 107(2) . . ?
C12 O4 H4 107.2(18) . . ?
C3 N1 C1 106.81(15) . . ?
C3 N1 Ag1 131.19(12) . . ?
C1 N1 Ag1 121.42(12) . . ?
C3 N2 C2 105.57(14) . . ?
C3 N2 C5 125.55(15) . . ?
C2 N2 C5 128.87(15) . . ?
O2 N3 O3 123.89(16) . . ?
O2 N3 C2 119.49(15) . . ?
O3 N3 C2 116.61(15) . . ?
C9 N4 C7 106.92(15) . . ?
C9 N4 Ag1 128.93(12) . . ?
C7 N4 Ag1 123.70(12) . . ?
C9 N5 C8 105.69(14) . . ?
C9 N5 C11 125.14(15) . . ?
C8 N5 C11 129.08(15) . . ?
O5 N6 O6 123.77(15) . . ?
O5 N6 C8 119.80(15) . . ?
O6 N6 C8 116.43(14) . . ?
N1 C1 C2 108.49(15) . . ?
N1 C1 H1 125.8 . . ?
C2 C1 H1 125.8 . . ?
C1 C2 N2 107.84(15) . . ?
C1 C2 N3 126.50(16) . . ?
N2 C2 N3 125.65(15) . . ?
N1 C3 N2 111.29(15) . . ?
N1 C3 C4 124.75(16) . . ?
N2 C3 C4 123.96(16) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 111.98(15) . . ?
N2 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N2 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
O1 C6 C5 112.45(16) . . ?
O1 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
O1 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 N4 108.24(15) . . ?
C8 C7 H7 125.9 . . ?
N4 C7 H7 125.9 . . ?
C7 C8 N5 108.04(15) . . ?
C7 C8 N6 126.50(16) . . ?
N5 C8 N6 125.31(15) . . ?
N4 C9 N5 111.11(16) . . ?
N4 C9 C10 124.62(17) . . ?
N5 C9 C10 124.17(17) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 111.82(15) . . ?
N5 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N5 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
O4 C12 C11 112.62(16) . . ?
O4 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
O4 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C13 O7 Ag1 124.06(15) . . ?
O7 C13 O8 129.78(19) . . ?
O7 C13 C14 114.42(18) . . ?
O8 C13 C14 115.80(16) . . ?
F2A C14 F3A 112.3(2) . . ?
F1B C14 F2B 115.7(5) . . ?
F1B C14 F3B 100.7(6) . . ?
F2B C14 F3B 97.4(4) . . ?
F2A C14 F1A 105.1(3) . . ?
F3A C14 F1A 102.93(19) . . ?
F1B C14 C13 115.0(3) . . ?
F2A C14 C13 111.9(2) . . ?
F3A C14 C13 112.82(17) . . ?
F2B C14 C13 114.8(4) . . ?
F3B C14 C13 110.4(3) . . ?
F1A C14 C13 111.07(16) . . ?

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 C1 C2 0.5(2) . . . . ?
Ag1 N1 C1 C2 -171.69(12) . . . . ?
N1 C1 C2 N2 -0.4(2) . . . . ?
N1 C1 C2 N3 179.12(16) . . . . ?
C3 N2 C2 C1 0.14(19) . . . . ?
C5 N2 C2 C1 178.89(17) . . . . ?
C3 N2 C2 N3 -179.37(17) . . . . ?
C5 N2 C2 N3 -0.6(3) . . . . ?
O2 N3 C2 C1 -170.11(18) . . . . ?
O3 N3 C2 C1 9.0(3) . . . . ?
O2 N3 C2 N2 9.3(3) . . . . ?
O3 N3 C2 N2 -171.59(16) . . . . ?
C1 N1 C3 N2 -0.4(2) . . . . ?
Ag1 N1 C3 N2 170.71(12) . . . . ?
C1 N1 C3 C4 179.25(18) . . . . ?
Ag1 N1 C3 C4 -9.6(3) . . . . ?
C2 N2 C3 N1 0.2(2) . . . . ?
C5 N2 C3 N1 -178.64(16) . . . . ?
C2 N2 C3 C4 -179.50(17) . . . . ?
C5 N2 C3 C4 1.7(3) . . . . ?
C3 N2 C5 C6 96.6(2) . . . . ?
C2 N2 C5 C6 -82.0(2) . . . . ?
N2 C5 C6 O1 -70.80(19) . . . . ?
C9 N4 C7 C8 0.3(2) . . . . ?
Ag1 N4 C7 C8 -172.70(12) . . . . ?
N4 C7 C8 N5 0.0(2) . . . . ?
N4 C7 C8 N6 -175.57(16) . . . . ?
C9 N5 C8 C7 -0.27(19) . . . . ?
C11 N5 C8 C7 176.42(17) . . . . ?
C9 N5 C8 N6 175.38(16) . . . . ?
C11 N5 C8 N6 -7.9(3) . . . . ?
O5 N6 C8 C7 177.70(17) . . . . ?
O6 N6 C8 C7 -1.9(3) . . . . ?
O5 N6 C8 N5 2.9(3) . . . . ?
O6 N6 C8 N5 -176.70(16) . . . . ?
C7 N4 C9 N5 -0.4(2) . . . . ?
Ag1 N4 C9 N5 172.02(12) . . . . ?
C7 N4 C9 C10 176.14(18) . . . . ?
Ag1 N4 C9 C10 -11.4(3) . . . . ?
C8 N5 C9 N4 0.4(2) . . . . ?
C11 N5 C9 N4 -176.41(16) . . . . ?
C8 N5 C9 C10 -176.16(18) . . . . ?
C11 N5 C9 C10 7.0(3) . . . . ?
C9 N5 C11 C12 97.4(2) . . . . ?
C8 N5 C11 C12 -78.7(2) . . . . ?
N5 C11 C12 O4 -67.0(2) . . . . ?
Ag1 O7 C13 O8 -4.1(4) . . . . ?
Ag1 O7 C13 C14 176.33(14) . . . . ?
O7 C13 C14 F1B -122.9(6) . . . . ?
O8 C13 C14 F1B 57.5(6) . . . . ?
O7 C13 C14 F2A 68.4(3) . . . . ?
O8 C13 C14 F2A -111.2(3) . . . . ?
O7 C13 C14 F3A -59.4(3) . . . . ?
O8 C13 C14 F3A 121.0(2) . . . . ?
O7 C13 C14 F2B 99.1(4) . . . . ?
O8 C13 C14 F2B -80.5(4) . . . . ?
O7 C13 C14 F3B -9.8(5) . . . . ?
O8 C13 C14 F3B 170.6(4) . . . . ?
O7 C13 C14 F1A -174.4(2) . . . . ?
O8 C13 C14 F1A 6.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O8 0.75(3) 1.95(3) 2.692(2) 176(3) 3_666
O4 H4 O1 0.80(3) 1.99(3) 2.783(2) 174(3) 3_766

_refine_diff_density_max         0.783
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_complex4
_database_code_depnum_ccdc_archive 'CCDC 1026401'
_audit_update_record             
;
2014-09-26 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H36 Ag2 N12 O12, 2(B F4)'
_chemical_formula_sum            'C24 H36 Ag2 B2 F8 N12 O12'
_chemical_formula_weight         1074.01

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'
F F 0.0171 0.0103 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.4446(1)
_cell_length_b                   9.3099(1)
_cell_length_c                   19.9718(2)
_cell_angle_alpha                90
_cell_angle_beta                 123.399(1)
_cell_angle_gamma                90
_cell_volume                     1931.77(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    37666
_cell_measurement_theta_min      2.8700
_cell_measurement_theta_max      40.9830

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.125
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_T_min  0.61031
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            26084
_diffrn_reflns_av_unetI/netI     0.0092
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.130
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3584
_reflns_number_gt                3456
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;  
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.
;
_computing_structure_refinement  
;  
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.
;
_computing_molecular_graphics    
; 
C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe, E.
Pidcock, L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood
(2008). J. Appl. Cryst. 41, 466--470.

Spek, A. L. (2009). Acta Cryst. D65, 148--155.
;
_computing_publication_material  
;
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.

Westrip, S. P. (2010). J. Appl. Cryst. 43, 920--925.
;


_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)+(0.0233P)²+1.7579P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3584
_refine_ls_number_parameters     291
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_ref         0.0489
_refine_ls_wR_factor_gt          0.0481
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.100
_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 0.52689(2) 0.41097(2) 0.07723(2) 0.01680(6) Uani 1 1 d . . . . .
O1 O 0.18679(14) 0.44225(16) 0.19212(9) 0.0290(3) Uani 1 1 d D . . . .
O2 O 0.34319(15) 0.88330(17) 0.23550(10) 0.0380(4) Uani 1 1 d . . . . .
O3 O 0.52474(16) 0.91673(17) 0.24596(11) 0.0406(4) Uani 1 1 d . . . . .
O4 O 0.98231(14) 0.30597(15) 0.06368(9) 0.0272(3) Uani 1 1 d D . . . .
O5 O 0.78094(16) -0.07750(16) -0.02960(12) 0.0418(4) Uani 1 1 d . . . . .
O6 O 0.57608(15) -0.09402(15) -0.08038(9) 0.0327(3) Uani 1 1 d . . . . .
N1 N 0.42975(14) 0.56062(16) 0.10507(9) 0.0156(3) Uani 1 1 d . . . . .
N2 N 0.29027(13) 0.64995(15) 0.12953(8) 0.0152(3) Uani 1 1 d . . . . .
N3 N 0.42388(16) 0.85120(18) 0.22047(10) 0.0252(3) Uani 1 1 d . . . . .
N4 N 0.63557(14) 0.25816(16) 0.06053(9) 0.0167(3) Uani 1 1 d . . . . .
N5 N 0.80083(14) 0.13858(15) 0.07561(9) 0.0166(3) Uani 1 1 d . . . . .
N6 N 0.68206(16) -0.03925(17) -0.03507(10) 0.0235(3) Uani 1 1 d . . . . .
C1 C 0.48714(17) 0.6736(2) 0.15586(10) 0.0188(4) Uani 1 1 d . . . . .
H1 H 0.5720 0.7074 0.1770 0.023 Uiso 1 1 calc R U . . .
C2 C 0.40246(17) 0.72975(19) 0.17119(10) 0.0175(3) Uani 1 1 d . . . . .
C3 C 0.31163(16) 0.54744(18) 0.09045(10) 0.0142(3) Uani 1 1 d . . . . .
C4 C 0.22000(18) 0.4336(2) 0.03926(12) 0.0216(4) Uani 1 1 d . . . . .
H4A H 0.1328 0.4735 0.0077 0.032 Uiso 1 1 calc R U . . .
H4B H 0.2230 0.3554 0.0731 0.032 Uiso 1 1 calc R U . . .
H4C H 0.2435 0.3965 0.0031 0.032 Uiso 1 1 calc R U . . .
C5 C 0.17237(16) 0.6650(2) 0.12989(11) 0.0205(4) Uani 1 1 d . . . . .
H5A H 0.0989 0.6223 0.0802 0.025 Uiso 1 1 calc R U . . .
H5B H 0.1538 0.7683 0.1302 0.025 Uiso 1 1 calc R U . . .
C6 C 0.1848(2) 0.5932(2) 0.20138(13) 0.0269(4) Uani 1 1 d . . . . .
H6A H 0.2652 0.6245 0.2512 0.032 Uiso 1 1 calc R U . . .
H6B H 0.1113 0.6200 0.2051 0.032 Uiso 1 1 calc R U . . .
C7 C 0.58763(17) 0.15156(19) 0.00444(10) 0.0187(3) Uani 1 1 d . . . . .
H7 H 0.4992 0.1323 -0.0339 0.022 Uiso 1 1 calc R U . . .
C8 C 0.68857(18) 0.07795(18) 0.01302(11) 0.0177(4) Uani 1 1 d . . . . .
C9 C 0.76408(16) 0.24834(18) 0.10275(10) 0.0156(3) Uani 1 1 d . . . . .
C10 C 0.85193(17) 0.3467(2) 0.16917(11) 0.0204(4) Uani 1 1 d . . . . .
H10A H 0.9214 0.2911 0.2137 0.031 Uiso 1 1 calc R U . . .
H10B H 0.8038 0.3979 0.1875 0.031 Uiso 1 1 calc R U . . .
H10C H 0.8886 0.4162 0.1502 0.031 Uiso 1 1 calc R U . . .
C11 C 0.93540(18) 0.09134(19) 0.11217(13) 0.0231(4) Uani 1 1 d . . . . .
H11A H 0.9380 -0.0148 0.1104 0.028 Uiso 1 1 calc R U . . .
H11B H 0.9874 0.1213 0.1691 0.028 Uiso 1 1 calc R U . . .
C12 C 0.9938(2) 0.1541(2) 0.06908(14) 0.0285(4) Uani 1 1 d . . . . .
H12A H 1.0859 0.1274 0.0982 0.034 Uiso 1 1 calc R U . . .
H12B H 0.9499 0.1129 0.0144 0.034 Uiso 1 1 calc R U . . .
H1A H 0.212(3) 0.408(3) 0.2346(12) 0.041(8) Uiso 1 1 d D . . . .
H4 H 1.044(2) 0.339(3) 0.1053(13) 0.046(8) Uiso 1 1 d D . . . .
B1 B 0.21932(18) 0.2606(2) -0.14882(12) 0.0190(4) Uani 1 1 d D . . . .
F1 F 0.32053(10) 0.33206(13) -0.08294(6) 0.0287(3) Uani 1 1 d D . . . .
F2 F 0.19733(11) 0.32199(12) -0.21897(6) 0.0288(3) Uani 1 1 d D . . . .
F3 F 0.10990(11) 0.26900(15) -0.14751(8) 0.0363(3) Uani 1 1 d D . . . .
F4A F 0.2594(15) 0.1182(6) -0.1454(6) 0.0309(12) Uani 0.83(7) 1 d D . P A 1
F4B F 0.226(7) 0.1124(17) -0.158(3) 0.023(6) Uani 0.17(7) 1 d D . P A 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 2.1098(14) . ?
Ag1 N4 2.1121(14) . ?
Ag1 Ag1 3.2310(3) 3_665 ?
O1 C6 1.419(2) . ?
O1 H1A 0.792(17) . ?
O2 N3 1.233(2) . ?
O3 N3 1.226(2) . ?
O4 C12 1.419(2) . ?
O4 H4 0.820(17) . ?
O5 N6 1.227(2) . ?
O6 N6 1.227(2) . ?
N1 C3 1.337(2) . ?
N1 C1 1.360(2) . ?
N2 C3 1.349(2) . ?
N2 C2 1.384(2) . ?
N2 C5 1.478(2) . ?
N3 C2 1.425(2) . ?
N4 C9 1.339(2) . ?
N4 C7 1.364(2) . ?
N5 C9 1.349(2) . ?
N5 C8 1.382(2) . ?
N5 C11 1.478(2) . ?
N6 C8 1.426(2) . ?
C1 C2 1.354(2) . ?
C1 H1 0.9500 . ?
C3 C4 1.478(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.506(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.356(3) . ?
C7 H7 0.9500 . ?
C9 C10 1.482(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.516(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
B1 F3 1.379(2) . ?
B1 F1 1.391(2) . ?
B1 F2 1.394(2) . ?
B1 F4B 1.401(15) . ?
B1 F4A 1.404(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N4 174.86(6) . . ?
N1 Ag1 Ag1 93.74(4) . 3_665 ?
N4 Ag1 Ag1 90.51(4) . 3_665 ?
C6 O1 H1A 106.7(19) . . ?
C12 O4 H4 107(2) . . ?
C3 N1 C1 107.26(14) . . ?
C3 N1 Ag1 127.03(12) . . ?
C1 N1 Ag1 124.46(12) . . ?
C3 N2 C2 105.84(14) . . ?
C3 N2 C5 125.63(14) . . ?
C2 N2 C5 128.45(14) . . ?
O3 N3 O2 124.28(16) . . ?
O3 N3 C2 116.18(15) . . ?
O2 N3 C2 119.53(16) . . ?
C9 N4 C7 107.37(14) . . ?
C9 N4 Ag1 126.39(12) . . ?
C7 N4 Ag1 126.25(12) . . ?
C9 N5 C8 105.97(14) . . ?
C9 N5 C11 124.71(15) . . ?
C8 N5 C11 129.17(15) . . ?
O6 N6 O5 124.30(17) . . ?
O6 N6 C8 117.02(16) . . ?
O5 N6 C8 118.67(16) . . ?
C2 C1 N1 108.23(15) . . ?
C2 C1 H1 125.9 . . ?
N1 C1 H1 125.9 . . ?
C1 C2 N2 108.07(15) . . ?
C1 C2 N3 126.13(16) . . ?
N2 C2 N3 125.79(15) . . ?
N1 C3 N2 110.60(15) . . ?
N1 C3 C4 123.61(15) . . ?
N2 C3 C4 125.79(15) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 112.22(15) . . ?
N2 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N2 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
O1 C6 C5 108.46(15) . . ?
O1 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
O1 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
C8 C7 N4 107.93(16) . . ?
C8 C7 H7 126.0 . . ?
N4 C7 H7 126.0 . . ?
C7 C8 N5 108.22(15) . . ?
C7 C8 N6 126.60(17) . . ?
N5 C8 N6 125.16(16) . . ?
N4 C9 N5 110.50(15) . . ?
N4 C9 C10 123.95(15) . . ?
N5 C9 C10 125.55(15) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 111.82(16) . . ?
N5 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N5 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
O4 C12 C11 111.56(15) . . ?
O4 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
O4 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
F3 B1 F1 110.13(15) . . ?
F3 B1 F2 110.25(15) . . ?
F1 B1 F2 109.20(15) . . ?
F3 B1 F4B 101(2) . . ?
F1 B1 F4B 120(3) . . ?
F2 B1 F4B 105.2(14) . . ?
F3 B1 F4A 112.4(6) . . ?
F1 B1 F4A 107.0(6) . . ?
F2 B1 F4A 107.7(3) . . ?

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 C1 C2 -0.7(2) . . . . ?
Ag1 N1 C1 C2 -168.62(12) . . . . ?
N1 C1 C2 N2 0.3(2) . . . . ?
N1 C1 C2 N3 -178.75(17) . . . . ?
C3 N2 C2 C1 0.19(19) . . . . ?
C5 N2 C2 C1 176.94(16) . . . . ?
C3 N2 C2 N3 179.23(17) . . . . ?
C5 N2 C2 N3 -4.0(3) . . . . ?
O3 N3 C2 C1 6.0(3) . . . . ?
O2 N3 C2 C1 -173.29(19) . . . . ?
O3 N3 C2 N2 -172.82(18) . . . . ?
O2 N3 C2 N2 7.8(3) . . . . ?
C1 N1 C3 N2 0.79(19) . . . . ?
Ag1 N1 C3 N2 168.36(11) . . . . ?
C1 N1 C3 C4 -178.30(16) . . . . ?
Ag1 N1 C3 C4 -10.7(2) . . . . ?
C2 N2 C3 N1 -0.61(19) . . . . ?
C5 N2 C3 N1 -177.48(15) . . . . ?
C2 N2 C3 C4 178.46(17) . . . . ?
C5 N2 C3 C4 1.6(3) . . . . ?
C3 N2 C5 C6 94.9(2) . . . . ?
C2 N2 C5 C6 -81.3(2) . . . . ?
N2 C5 C6 O1 -69.84(19) . . . . ?
C9 N4 C7 C8 -0.33(19) . . . . ?
Ag1 N4 C7 C8 179.43(12) . . . . ?
N4 C7 C8 N5 0.5(2) . . . . ?
N4 C7 C8 N6 -177.85(16) . . . . ?
C9 N5 C8 C7 -0.41(19) . . . . ?
C11 N5 C8 C7 175.18(17) . . . . ?
C9 N5 C8 N6 177.93(16) . . . . ?
C11 N5 C8 N6 -6.5(3) . . . . ?
O6 N6 C8 C7 -12.3(3) . . . . ?
O5 N6 C8 C7 166.73(19) . . . . ?
O6 N6 C8 N5 169.67(17) . . . . ?
O5 N6 C8 N5 -11.3(3) . . . . ?
C7 N4 C9 N5 0.07(19) . . . . ?
Ag1 N4 C9 N5 -179.69(11) . . . . ?
C7 N4 C9 C10 179.35(16) . . . . ?
Ag1 N4 C9 C10 -0.4(2) . . . . ?
C8 N5 C9 N4 0.21(18) . . . . ?
C11 N5 C9 N4 -175.63(15) . . . . ?
C8 N5 C9 C10 -179.05(16) . . . . ?
C11 N5 C9 C10 5.1(3) . . . . ?
C9 N5 C11 C12 -97.5(2) . . . . ?
C8 N5 C11 C12 87.7(2) . . . . ?
N5 C11 C12 O4 53.8(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A F4A 0.792(17) 2.15(2) 2.905(8) 161(3) 4_566
O4 H4 O1 0.820(17) 1.922(18) 2.735(2) 171(3) 1_655

_refine_diff_density_max         0.430
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.057

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_complex5
_database_code_depnum_ccdc_archive 'CCDC 1043836'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;
_publcif_datablock.id            {2c3f1275-7da0-4d34-b3af-8bdc189b08a4}

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H42 Ag2 N12 O18 S2'
_chemical_formula_sum            'C26 H42 Ag2 N12 O18 S2'
_chemical_formula_weight         1090.57

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.4078(4)
_cell_length_b                   10.0158(6)
_cell_length_c                   27.2729(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.266(5)
_cell_angle_gamma                90
_cell_volume                     2023.02(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6959
_cell_measurement_theta_min      2.5240
_cell_measurement_theta_max      37.8810

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.160
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.66602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            21150
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.166
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5894
_reflns_number_gt                4660
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    
;  
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.
;
_computing_structure_refinement  
;  
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.
;
_computing_molecular_graphics    
; 
C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe, E.
Pidcock, L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood
(2008). J. Appl. Cryst. 41, 466--470.

Spek, A. L. (2009). Acta Cryst. D65, 148--155.
;
_computing_publication_material  
;
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.

Westrip, S. P. (2010). J. Appl. Cryst. 43, 920--925.
;

_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)+(0.0354P)²+1.3866P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5894
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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 0.21759(3) 0.06323(2) 0.49905(2) 0.05271(10) Uani 1 1 d . . . . .
O1 O 0.5535(4) 0.4421(2) 0.64372(10) 0.0640(6) Uani 1 1 d . . . . .
O2 O 0.5857(4) 0.0409(3) 0.71963(9) 0.0778(8) Uani 1 1 d . . . . .
O3 O 0.5663(3) -0.1430(3) 0.67950(10) 0.0684(6) Uani 1 1 d . . . . .
O4 O -0.2333(4) 0.3774(3) 0.35755(10) 0.0770(8) Uani 1 1 d . . . . .
O5 O -0.0802(4) 0.0345(3) 0.27066(9) 0.0867(9) Uani 1 1 d . . . . .
O6 O 0.0098(3) -0.1471(2) 0.30498(8) 0.0602(6) Uani 1 1 d . . . . .
N1 N 0.2914(3) 0.0772(2) 0.57613(8) 0.0409(5) Uani 1 1 d . . . . .
N2 N 0.3693(3) 0.1686(2) 0.64738(7) 0.0399(4) Uani 1 1 d . . . . .
N3 N 0.5335(3) -0.0245(3) 0.68432(9) 0.0507(6) Uani 1 1 d . . . . .
N4 N 0.1497(3) 0.0882(2) 0.42186(7) 0.0366(4) Uani 1 1 d . . . . .
N5 N 0.0526(3) 0.1810(2) 0.35274(7) 0.0370(4) Uani 1 1 d . . . . .
N6 N -0.0105(3) -0.0259(3) 0.30486(8) 0.0480(5) Uani 1 1 d . . . . .
C1 C 0.3849(3) -0.0148(3) 0.60247(9) 0.0419(5) Uani 1 1 d . . . . .
H1 H 0.4113 -0.1010 0.5922 0.050 Uiso 1 1 calc R U . . .
C2 C 0.4340(3) 0.0397(3) 0.64643(9) 0.0406(5) Uani 1 1 d . . . . .
C3 C 0.2824(3) 0.1869(3) 0.60386(9) 0.0396(5) Uani 1 1 d . . . . .
C4 C 0.1845(5) 0.3085(3) 0.58889(13) 0.0613(8) Uani 1 1 d . . . . .
H4A H 0.1316 0.2959 0.5568 0.092 Uiso 1 1 calc R U . . .
H4B H 0.2670 0.3824 0.5883 0.092 Uiso 1 1 calc R U . . .
H4C H 0.0911 0.3266 0.6118 0.092 Uiso 1 1 calc R U . . .
C5 C 0.3889(4) 0.2706(3) 0.68637(10) 0.0512(7) Uani 1 1 d . . . . .
H5A H 0.3869 0.2270 0.7181 0.061 Uiso 1 1 calc R U . . .
H5B H 0.2869 0.3312 0.6843 0.061 Uiso 1 1 calc R U . . .
C6 C 0.5613(4) 0.3498(3) 0.68267(11) 0.0554(7) Uani 1 1 d . . . . .
H6A H 0.5836 0.3972 0.7132 0.067 Uiso 1 1 calc R U . . .
H6B H 0.6612 0.2890 0.6779 0.067 Uiso 1 1 calc R U . . .
C7 C 0.1096(3) -0.0115(3) 0.38991(8) 0.0366(5) Uani 1 1 d . . . . .
H7 H 0.1214 -0.1024 0.3961 0.044 Uiso 1 1 calc R U . . .
C8 C 0.0489(3) 0.0444(3) 0.34719(8) 0.0362(5) Uani 1 1 d . . . . .
C9 C 0.1167(3) 0.2030(2) 0.39857(9) 0.0372(5) Uani 1 1 d . . . . .
C10 C 0.1536(5) 0.3356(3) 0.41979(12) 0.0577(7) Uani 1 1 d . . . . .
H10A H 0.1692 0.3278 0.4547 0.087 Uiso 1 1 calc R U . . .
H10B H 0.0540 0.3941 0.4124 0.087 Uiso 1 1 calc R U . . .
H10C H 0.2616 0.3714 0.4061 0.087 Uiso 1 1 calc R U . . .
C11 C 0.0138(4) 0.2857(3) 0.31596(10) 0.0492(6) Uani 1 1 d . . . . .
H11A H 0.0514 0.2546 0.2841 0.059 Uiso 1 1 calc R U . . .
H11B H 0.0842 0.3645 0.3242 0.059 Uiso 1 1 calc R U . . .
C12 C -0.1823(4) 0.3229(3) 0.31283(11) 0.0554(7) Uani 1 1 d . . . . .
H12A H -0.2023 0.3874 0.2868 0.067 Uiso 1 1 calc R U . . .
H12B H -0.2545 0.2444 0.3055 0.067 Uiso 1 1 calc R U . . .
O7 O 0.1547(4) -0.1893(3) 0.49263(11) 0.0774(7) Uani 1 1 d . . . . .
O8 O 0.3308(5) -0.3007(3) 0.43396(9) 0.0930(9) Uani 1 1 d . . . . .
S1A S 0.3124(2) -0.2697(2) 0.48474(4) 0.0424(3) Uani 0.856(7) 1 d . . P A 1
O9A O 0.4700(5) -0.2148(5) 0.50749(14) 0.1042(17) Uani 0.856(7) 1 d . . P A 1
C13A C 0.2641(8) -0.4170(4) 0.5156(2) 0.0812(19) Uani 0.856(7) 1 d . . P A 1
H13A H 0.1507 -0.4520 0.5037 0.122 Uiso 0.856(7) 1 calc R U P A 1
H13B H 0.2572 -0.3993 0.5501 0.122 Uiso 0.856(7) 1 calc R U P A 1
H13C H 0.3579 -0.4811 0.5100 0.122 Uiso 0.856(7) 1 calc R U P A 1
S1B S 0.2553(13) -0.3135(9) 0.4816(2) 0.0366(15) Uani 0.144(7) 1 d . . P A 2
O9B O 0.161(2) -0.4334(14) 0.4890(7) 0.054(4) Uani 0.144(7) 1 d . . P A 2
C13B C 0.448(3) -0.313(3) 0.5202(9) 0.058(6) Uani 0.144(7) 1 d . . P A 2
H13D H 0.4238 -0.3622 0.5494 0.087 Uiso 0.144(7) 1 calc R U P A 2
H13E H 0.4779 -0.2222 0.5287 0.087 Uiso 0.144(7) 1 calc R U P A 2
H13F H 0.5467 -0.3527 0.5035 0.087 Uiso 0.144(7) 1 calc R U P A 2
H1A H 0.591(6) 0.411(4) 0.6203(16) 0.080(14) Uiso 1 1 d . . . . .
H4 H -0.321(6) 0.408(5) 0.3557(18) 0.093(17) Uiso 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
Ag1 N1 2.165(2) . ?
Ag1 N4 2.1679(19) . ?
Ag1 O7 2.577(3) . ?
O1 C6 1.409(4) . ?
O1 H1A 0.77(4) . ?
O2 N3 1.220(3) . ?
O3 N3 1.219(4) . ?
O4 C12 1.396(4) . ?
O4 H4 0.72(4) . ?
O5 N6 1.217(3) . ?
O6 N6 1.223(3) . ?
N1 C3 1.337(3) . ?
N1 C1 1.350(3) . ?
N2 C3 1.350(3) . ?
N2 C2 1.378(3) . ?
N2 C5 1.480(3) . ?
N3 C2 1.411(3) . ?
N4 C9 1.333(3) . ?
N4 C7 1.354(3) . ?
N5 C9 1.346(3) . ?
N5 C8 1.377(3) . ?
N5 C11 1.475(3) . ?
N6 C8 1.414(3) . ?
C1 C2 1.359(4) . ?
C1 H1 0.9300 . ?
C3 C4 1.471(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.508(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.360(3) . ?
C7 H7 0.9300 . ?
C9 C10 1.472(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.500(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
O7 S1A 1.439(3) . ?
O7 S1B 1.485(6) . ?
O8 S1A 1.429(3) . ?
O8 S1B 1.432(7) . ?
S1A O9A 1.421(4) . ?
S1A C13A 1.740(4) . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
S1B O9B 1.408(17) . ?
S1B C13B 1.75(2) . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N4 169.62(8) . . ?
N1 Ag1 O7 99.82(9) . . ?
N4 Ag1 O7 90.54(9) . . ?
C6 O1 H1A 111(3) . . ?
C12 O4 H4 112(4) . . ?
C3 N1 C1 106.9(2) . . ?
C3 N1 Ag1 125.98(18) . . ?
C1 N1 Ag1 126.05(18) . . ?
C3 N2 C2 105.7(2) . . ?
C3 N2 C5 125.1(2) . . ?
C2 N2 C5 129.2(2) . . ?
O3 N3 O2 123.2(3) . . ?
O3 N3 C2 117.8(3) . . ?
O2 N3 C2 119.0(3) . . ?
C9 N4 C7 107.1(2) . . ?
C9 N4 Ag1 126.73(17) . . ?
C7 N4 Ag1 125.67(17) . . ?
C9 N5 C8 105.70(19) . . ?
C9 N5 C11 125.1(2) . . ?
C8 N5 C11 128.9(2) . . ?
O5 N6 O6 123.1(2) . . ?
O5 N6 C8 119.8(3) . . ?
O6 N6 C8 117.1(2) . . ?
N1 C1 C2 108.7(2) . . ?
N1 C1 H1 125.7 . . ?
C2 C1 H1 125.7 . . ?
C1 C2 N2 107.8(2) . . ?
C1 C2 N3 126.0(3) . . ?
N2 C2 N3 126.1(2) . . ?
N1 C3 N2 110.9(2) . . ?
N1 C3 C4 123.7(2) . . ?
N2 C3 C4 125.4(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 112.6(2) . . ?
N2 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
O1 C6 C5 112.0(3) . . ?
O1 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
O1 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N4 C7 C8 108.2(2) . . ?
N4 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
C7 C8 N5 108.0(2) . . ?
C7 C8 N6 125.8(2) . . ?
N5 C8 N6 126.2(2) . . ?
N4 C9 N5 111.0(2) . . ?
N4 C9 C10 124.1(2) . . ?
N5 C9 C10 124.8(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 112.9(2) . . ?
N5 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N5 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
O4 C12 C11 109.2(3) . . ?
O4 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
O4 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
S1A O7 Ag1 114.41(18) . . ?
S1B O7 Ag1 138.2(5) . . ?
O9A S1A O8 114.4(2) . . ?
O9A S1A O7 112.3(2) . . ?
O8 S1A O7 111.2(2) . . ?
O9A S1A C13A 107.0(3) . . ?
O8 S1A C13A 108.0(2) . . ?
O7 S1A C13A 103.1(2) . . ?
S1A C13A H13A 109.5 . . ?
S1A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
S1A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
O9B S1B O8 114.4(9) . . ?
O9B S1B O7 115.6(9) . . ?
O8 S1B O7 108.5(5) . . ?
O9B S1B C13B 108.7(11) . . ?
O8 S1B C13B 102.4(9) . . ?
O7 S1B C13B 106.2(9) . . ?
S1B C13B H13D 109.5 . . ?
S1B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
S1B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 C2 -0.3(3) . . . . ?
Ag1 N1 C1 C2 168.63(17) . . . . ?
N1 C1 C2 N2 0.0(3) . . . . ?
N1 C1 C2 N3 -180.0(2) . . . . ?
C3 N2 C2 C1 0.3(3) . . . . ?
C5 N2 C2 C1 -178.8(2) . . . . ?
C3 N2 C2 N3 -179.7(2) . . . . ?
C5 N2 C2 N3 1.2(4) . . . . ?
O3 N3 C2 C1 -6.7(4) . . . . ?
O2 N3 C2 C1 171.8(3) . . . . ?
O3 N3 C2 N2 173.3(2) . . . . ?
O2 N3 C2 N2 -8.2(4) . . . . ?
C1 N1 C3 N2 0.6(3) . . . . ?
Ag1 N1 C3 N2 -168.41(16) . . . . ?
C1 N1 C3 C4 -177.4(3) . . . . ?
Ag1 N1 C3 C4 13.6(4) . . . . ?
C2 N2 C3 N1 -0.6(3) . . . . ?
C5 N2 C3 N1 178.6(2) . . . . ?
C2 N2 C3 C4 177.4(3) . . . . ?
C5 N2 C3 C4 -3.4(4) . . . . ?
C3 N2 C5 C6 -92.7(3) . . . . ?
C2 N2 C5 C6 86.2(3) . . . . ?
N2 C5 C6 O1 74.1(3) . . . . ?
C9 N4 C7 C8 -1.0(3) . . . . ?
Ag1 N4 C7 C8 171.13(15) . . . . ?
N4 C7 C8 N5 0.4(3) . . . . ?
N4 C7 C8 N6 -178.6(2) . . . . ?
C9 N5 C8 C7 0.4(3) . . . . ?
C11 N5 C8 C7 174.8(2) . . . . ?
C9 N5 C8 N6 179.4(2) . . . . ?
C11 N5 C8 N6 -6.3(4) . . . . ?
O5 N6 C8 C7 172.0(3) . . . . ?
O6 N6 C8 C7 -7.2(4) . . . . ?
O5 N6 C8 N5 -6.8(4) . . . . ?
O6 N6 C8 N5 174.1(2) . . . . ?
C7 N4 C9 N5 1.3(3) . . . . ?
Ag1 N4 C9 N5 -170.71(15) . . . . ?
C7 N4 C9 C10 -176.2(3) . . . . ?
Ag1 N4 C9 C10 11.8(4) . . . . ?
C8 N5 C9 N4 -1.1(3) . . . . ?
C11 N5 C9 N4 -175.7(2) . . . . ?
C8 N5 C9 C10 176.4(3) . . . . ?
C11 N5 C9 C10 1.8(4) . . . . ?
C9 N5 C11 C12 -98.4(3) . . . . ?
C8 N5 C11 C12 88.3(3) . . . . ?
N5 C11 C12 O4 63.3(4) . . . . ?
S1B O8 S1A O9A 155.0(6) . . . . ?
S1B O8 S1A O7 -76.4(6) . . . . ?
S1B O8 S1A C13A 36.0(6) . . . . ?
S1B O7 S1A O9A -156.7(6) . . . . ?
Ag1 O7 S1A O9A 32.3(2) . . . . ?
S1B O7 S1A O8 73.6(6) . . . . ?
Ag1 O7 S1A O8 -97.4(2) . . . . ?
S1B O7 S1A C13A -41.9(6) . . . . ?
Ag1 O7 S1A C13A 147.1(3) . . . . ?
S1A O8 S1B O9B -161.6(11) . . . . ?
S1A O8 S1B O7 67.8(7) . . . . ?
S1A O8 S1B C13B -44.2(10) . . . . ?
S1A O7 S1B O9B 159.8(12) . . . . ?
Ag1 O7 S1B O9B 172.2(8) . . . . ?
S1A O7 S1B O8 -70.2(8) . . . . ?
Ag1 O7 S1B O8 -57.9(8) . . . . ?
S1A O7 S1B C13B 39.3(9) . . . . ?
Ag1 O7 S1B C13B 51.6(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O8 0.77(4) 1.95(4) 2.704(4) 169(4) 3_656
O4 H4 O1 0.72(4) 2.29(5) 2.981(4) 163(5) 3_566

_refine_diff_density_max         0.596
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-4

