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

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

data_ma329
_database_code_depnum_ccdc_archive 'CCDC 1439680'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2017-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H4 Ag Br4 N2, B F4'
_chemical_formula_sum            'C10 H4 Ag B Br4 F4 N2'
_chemical_formula_weight         666.47

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'


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

_cell_length_a                   8.32960(10)
_cell_length_b                   12.74030(10)
_cell_length_c                   14.5548(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.6540(10)
_cell_angle_gamma                90.00
_cell_volume                     1542.92(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    16645
_cell_measurement_theta_min      3.1865
_cell_measurement_theta_max      37.6229

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2826
_exptl_crystal_size_mid          0.2425
_exptl_crystal_size_min          0.1230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    11.718
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.120
_exptl_absorpt_correction_T_max  0.396
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\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       ?
_diffrn_detector_area_resol_mean 10.4508
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29246
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         36.15
_reflns_number_total             7387
_reflns_number_gt                6205
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_structure_solution    
;
SIR2004: an improved tool for crystal structure determination and refinement
M. C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, G. L. Cascarano,
 L. De Caro, C. Giacovazzo, G. Polidori and R. Spagna
J. Appl. Cryst. (2005). 38, 381-388
;

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0340P)²+1.0778P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7387
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.00580(2) 0.299804(13) 0.150976(11) 0.01726(4) Uani 1 1 d . . .
Br1 Br 0.25227(2) 0.400150(15) 0.329011(13) 0.01191(4) Uani 1 1 d . . .
Br2 Br 0.65092(2) 0.106035(15) 0.527425(14) 0.01360(4) Uani 1 1 d . . .
Br3 Br 0.70676(3) 0.424671(16) 0.486067(14) 0.01622(4) Uani 1 1 d . . .
Br4 Br 0.40576(3) 0.108903(18) 0.260268(16) 0.02082(5) Uani 1 1 d . . .
F3 F 0.82611(19) 0.02086(13) 0.32934(11) 0.0251(3) Uani 1 1 d . . .
F2 F 0.9770(2) 0.16264(11) 0.37401(12) 0.0302(4) Uani 1 1 d . . .
F4 F 1.0930(3) 0.00130(15) 0.36688(19) 0.0506(6) Uani 1 1 d . . .
F1 F 1.0140(2) 0.08424(14) 0.23529(14) 0.0360(4) Uani 1 1 d . . .
N1 N 0.1992(2) 0.22306(13) 0.55998(12) 0.0124(3) Uani 1 1 d . . .
N10 N 0.8029(2) 0.29517(13) 0.23811(12) 0.0124(3) Uani 1 1 d . . .
C12 C 0.5675(2) 0.20829(15) 0.28651(13) 0.0115(3) Uani 1 1 d . . .
C3 C 0.2958(2) 0.30593(14) 0.42688(13) 0.0102(3) Uani 1 1 d . . .
C8 C 0.6888(2) 0.34117(14) 0.37880(13) 0.0104(3) Uani 1 1 d . . .
C4 C 0.4406(2) 0.25241(14) 0.43493(12) 0.0090(3) Uani 1 1 d . . .
C7 C 0.5669(2) 0.26709(14) 0.36709(12) 0.0093(3) Uani 1 1 d . . .
C2 C 0.1787(2) 0.29077(15) 0.49028(14) 0.0119(3) Uani 1 1 d . . .
H2 H 0.0813 0.3295 0.4840 0.014 Uiso 1 1 calc R . .
C11 C 0.6875(3) 0.22299(16) 0.22464(13) 0.0134(3) Uani 1 1 d . . .
H11 H 0.6877 0.1804 0.1710 0.016 Uiso 1 1 calc R . .
C6 C 0.3380(2) 0.16904(15) 0.56862(14) 0.0126(3) Uani 1 1 d . . .
H6 H 0.3526 0.1200 0.6175 0.015 Uiso 1 1 calc R . .
C5 C 0.4604(2) 0.18286(14) 0.50829(13) 0.0102(3) Uani 1 1 d . . .
C9 C 0.8023(2) 0.35527(15) 0.31373(13) 0.0119(3) Uani 1 1 d . . .
H9 H 0.8814 0.4085 0.3227 0.014 Uiso 1 1 calc R . .
B1 B 0.9787(3) 0.06801(19) 0.3280(2) 0.0220(5) 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 N1 2.1523(17) 4_665 ?
Ag1 N10 2.1601(17) . ?
Br1 C3 1.8851(18) . ?
Br2 C5 1.8741(19) . ?
Br3 C8 1.8894(18) . ?
Br4 C12 1.8753(19) . ?
F3 B1 1.407(3) . ?
F2 B1 1.379(3) . ?
F4 B1 1.378(3) . ?
F1 B1 1.409(4) . ?
N1 C2 1.337(3) . ?
N1 C6 1.346(3) . ?
N1 Ag1 2.1523(17) 4_466 ?
N10 C11 1.338(3) . ?
N10 C9 1.341(2) . ?
C12 C11 1.389(3) . ?
C12 C7 1.392(3) . ?
C3 C4 1.386(3) . ?
C3 C2 1.387(3) . ?
C8 C9 1.380(3) . ?
C8 C7 1.391(3) . ?
C4 C5 1.391(3) . ?
C4 C7 1.487(3) . ?
C2 H2 0.9500 . ?
C11 H11 0.9500 . ?
C6 C5 1.387(3) . ?
C6 H6 0.9500 . ?
C9 H9 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N10 170.35(7) 4_665 . ?
C2 N1 C6 118.69(17) . . ?
C2 N1 Ag1 118.77(14) . 4_466 ?
C6 N1 Ag1 122.50(13) . 4_466 ?
C11 N10 C9 118.86(17) . . ?
C11 N10 Ag1 120.59(13) . . ?
C9 N10 Ag1 119.94(13) . . ?
C11 C12 C7 120.30(18) . . ?
C11 C12 Br4 119.40(14) . . ?
C7 C12 Br4 120.30(14) . . ?
C4 C3 C2 120.77(17) . . ?
C4 C3 Br1 120.89(14) . . ?
C2 C3 Br1 118.34(14) . . ?
C9 C8 C7 121.56(17) . . ?
C9 C8 Br3 117.60(14) . . ?
C7 C8 Br3 120.84(14) . . ?
C3 C4 C5 116.73(16) . . ?
C3 C4 C7 121.43(16) . . ?
C5 C4 C7 121.82(16) . . ?
C8 C7 C12 115.93(17) . . ?
C8 C7 C4 122.59(16) . . ?
C12 C7 C4 121.47(17) . . ?
N1 C2 C3 121.70(18) . . ?
N1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
N10 C11 C12 122.10(18) . . ?
N10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
N1 C6 C5 121.94(18) . . ?
N1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C5 C4 120.14(17) . . ?
C6 C5 Br2 118.79(14) . . ?
C4 C5 Br2 121.06(14) . . ?
N10 C9 C8 121.17(18) . . ?
N10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
F4 B1 F2 111.2(2) . . ?
F4 B1 F3 109.8(2) . . ?
F2 B1 F3 109.7(2) . . ?
F4 B1 F1 108.2(2) . . ?
F2 B1 F1 110.1(2) . . ?
F3 B1 F1 107.7(2) . . ?

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
C2 C3 C4 C5 0.8(3) . . . . ?
Br1 C3 C4 C5 -178.64(14) . . . . ?
C2 C3 C4 C7 179.46(17) . . . . ?
Br1 C3 C4 C7 0.0(2) . . . . ?
C9 C8 C7 C12 0.4(3) . . . . ?
Br3 C8 C7 C12 -178.51(14) . . . . ?
C9 C8 C7 C4 -178.28(18) . . . . ?
Br3 C8 C7 C4 2.8(3) . . . . ?
C11 C12 C7 C8 1.8(3) . . . . ?
Br4 C12 C7 C8 -177.93(14) . . . . ?
C11 C12 C7 C4 -179.50(18) . . . . ?
Br4 C12 C7 C4 0.8(3) . . . . ?
C3 C4 C7 C8 91.9(2) . . . . ?
C5 C4 C7 C8 -89.5(2) . . . . ?
C3 C4 C7 C12 -86.7(2) . . . . ?
C5 C4 C7 C12 91.9(2) . . . . ?
C6 N1 C2 C3 0.4(3) . . . . ?
Ag1 N1 C2 C3 -177.26(15) 4_466 . . . ?
C4 C3 C2 N1 -1.3(3) . . . . ?
Br1 C3 C2 N1 178.12(15) . . . . ?
C9 N10 C11 C12 -0.1(3) . . . . ?
Ag1 N10 C11 C12 170.95(16) . . . . ?
C7 C12 C11 N10 -2.0(3) . . . . ?
Br4 C12 C11 N10 177.69(16) . . . . ?
C2 N1 C6 C5 1.0(3) . . . . ?
Ag1 N1 C6 C5 178.56(15) 4_466 . . . ?
N1 C6 C5 C4 -1.5(3) . . . . ?
N1 C6 C5 Br2 178.75(15) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C7 C4 C5 C6 -178.12(18) . . . . ?
C3 C4 C5 Br2 -179.68(14) . . . . ?
C7 C4 C5 Br2 1.7(2) . . . . ?
C11 N10 C9 C8 2.4(3) . . . . ?
Ag1 N10 C9 C8 -168.74(15) . . . . ?
C7 C8 C9 N10 -2.6(3) . . . . ?
Br3 C8 C9 N10 176.38(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        36.15
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.349
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.170
####################################################################### 
# 
# 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_ma330
_database_code_depnum_ccdc_archive 'CCDC 1439681'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2017-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H4 Ag Br4 N2, C F3 O3 S '
_chemical_formula_sum            'C11 H4 Ag Br4 F3 N2 O3 S '
_chemical_formula_weight         728.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c a'
_symmetry_space_group_name_Hall  '-C 2bc 2'

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

_cell_length_a                   15.18790(13)
_cell_length_b                   22.0564(17)
_cell_length_c                   11.44450(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3833.8(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9416
_cell_measurement_theta_min      3.5294
_cell_measurement_theta_max      76.0911

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3481
_exptl_crystal_size_mid          0.0580
_exptl_crystal_size_min          0.0393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2704
_exptl_absorpt_coefficient_mu    19.645
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.075
_exptl_absorpt_correction_T_max  0.575
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       oscillation
_diffrn_detector_area_resol_mean 10.4508
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10690
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.01
_diffrn_reflns_theta_max         76.30
_reflns_number_total             2089
_reflns_number_gt                2044
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_structure_solution    'SIR_92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0331P)²+11.9511P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2089
_refine_ls_number_parameters     120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0548
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.2500 0.145960(11) 0.2500 0.02010(8) Uani 1 2 d S . .
Br2 Br 0.121506(16) 0.234646(10) -0.20364(2) 0.01760(8) Uani 1 1 d . . .
Br1 Br 0.37146(2) 0.041595(14) -0.19002(2) 0.03030(10) Uani 1 1 d . . .
S10 S 0.0000 0.12266(4) 0.21418(7) 0.01509(16) Uani 1 2 d S . .
O12 O 0.08030(12) 0.10584(8) 0.27406(18) 0.0241(4) Uani 1 1 d . . .
O11 O 0.0000 0.18279(11) 0.1643(2) 0.0235(5) Uani 1 2 d S . .
F9 F 0.0000 0.01505(9) 0.12154(19) 0.0266(5) Uani 1 2 d S . .
F8 F -0.07051(12) 0.08092(8) 0.02075(15) 0.0369(4) Uani 1 1 d . . .
N1 N 0.24867(12) 0.14417(9) 0.05941(19) 0.0163(4) Uani 1 1 d . . .
C6 C 0.19657(15) 0.18111(10) -0.0025(2) 0.0149(4) Uani 1 1 d . . .
H6 H 0.1590 0.2086 0.0377 0.018 Uiso 1 1 calc R . .
C2 C 0.30016(16) 0.10459(11) 0.0029(2) 0.0181(5) Uani 1 1 d . . .
H2 H 0.3374 0.0785 0.0468 0.022 Uiso 1 1 calc R . .
C4 C 0.24907(14) 0.13964(10) -0.1851(2) 0.0135(5) Uani 1 1 d . . .
C7 C 0.0000 0.07264(15) 0.0867(3) 0.0171(6) Uani 1 2 d S . .
C5 C 0.19589(14) 0.18043(10) -0.12369(19) 0.0138(4) Uani 1 1 d . . .
C3 C 0.30047(16) 0.10067(11) -0.1185(2) 0.0173(5) 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 N1 2.182(2) . ?
Ag1 N1 2.182(2) 4 ?
Br2 C5 1.882(2) . ?
Br1 C3 1.879(2) . ?
S10 O11 1.444(3) . ?
S10 O12 1.4473(19) 11 ?
S10 O12 1.4473(19) . ?
S10 C7 1.829(3) . ?
F9 C7 1.331(4) . ?
F8 C7 1.323(3) . ?
N1 C6 1.339(3) . ?
N1 C2 1.339(3) . ?
C6 C5 1.387(3) . ?
C6 H6 0.9500 . ?
C2 C3 1.392(4) . ?
C2 H2 0.9500 . ?
C4 C3 1.389(3) . ?
C4 C5 1.398(3) . ?
C4 C4 1.487(5) 4_554 ?
C7 F8 1.323(3) 11 ?

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 177.92(10) . 4 ?
O11 S10 O12 115.01(9) . 11 ?
O11 S10 O12 115.01(9) . . ?
O12 S10 O12 114.85(17) 11 . ?
O11 S10 C7 103.80(15) . . ?
O12 S10 C7 102.89(10) 11 . ?
O12 S10 C7 102.89(10) . . ?
C6 N1 C2 119.1(2) . . ?
C6 N1 Ag1 121.57(16) . . ?
C2 N1 Ag1 119.30(16) . . ?
N1 C6 C5 121.8(2) . . ?
N1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
N1 C2 C3 121.6(2) . . ?
N1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C3 C4 C5 116.6(2) . . ?
C3 C4 C4 122.5(2) . 4_554 ?
C5 C4 C4 120.88(19) . 4_554 ?
F8 C7 F8 108.1(3) 11 . ?
F8 C7 F9 107.62(19) 11 . ?
F8 C7 F9 107.62(19) . . ?
F8 C7 S10 111.82(17) 11 . ?
F8 C7 S10 111.82(17) . . ?
F9 C7 S10 109.7(2) . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 Br2 118.92(17) . . ?
C4 C5 Br2 120.75(17) . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 Br1 120.86(18) . . ?
C2 C3 Br1 118.67(18) . . ?

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
N1 Ag1 N1 C6 136.53(17) 4 . . . ?
N1 Ag1 N1 C2 -42.46(17) 4 . . . ?
C2 N1 C6 C5 -1.4(3) . . . . ?
Ag1 N1 C6 C5 179.58(17) . . . . ?
C6 N1 C2 C3 -0.4(3) . . . . ?
Ag1 N1 C2 C3 178.64(19) . . . . ?
O11 S10 C7 F8 60.7(2) . . . 11 ?
O12 S10 C7 F8 -179.1(2) 11 . . 11 ?
O12 S10 C7 F8 -59.5(2) . . . 11 ?
O11 S10 C7 F8 -60.7(2) . . . . ?
O12 S10 C7 F8 59.5(2) 11 . . . ?
O12 S10 C7 F8 179.1(2) . . . . ?
O11 S10 C7 F9 180.0 . . . . ?
O12 S10 C7 F9 -59.82(9) 11 . . . ?
O12 S10 C7 F9 59.82(9) . . . . ?
N1 C6 C5 C4 1.3(3) . . . . ?
N1 C6 C5 Br2 -179.27(16) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C4 C5 C6 -178.2(2) 4_554 . . . ?
C3 C4 C5 Br2 -178.83(17) . . . . ?
C4 C4 C5 Br2 2.4(3) 4_554 . . . ?
C5 C4 C3 C2 -2.3(3) . . . . ?
C4 C4 C3 C2 176.4(2) 4_554 . . . ?
C5 C4 C3 Br1 177.54(17) . . . . ?
C4 C4 C3 Br1 -3.7(3) 4_554 . . . ?
N1 C2 C3 C4 2.3(4) . . . . ?
N1 C2 C3 Br1 -177.53(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        76.30
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.123
####################################################################### 
# 
# 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_vm830a
_database_code_depnum_ccdc_archive 'CCDC 1439685'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2017-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25.50 H22 Ag Br2 N3 O6.50'
_chemical_formula_sum            'C25.50 H22 Ag Br2 N3 O6.50'
_chemical_formula_weight         742.15

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   11.40500(10)
_cell_length_b                   11.11900(10)
_cell_length_c                   23.0313(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.9270(10)
_cell_angle_gamma                90.00
_cell_volume                     2892.74(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    35381
_cell_measurement_theta_min      2.7959
_cell_measurement_theta_max      37.5741

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2292
_exptl_crystal_size_mid          0.1074
_exptl_crystal_size_min          0.0647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1460
_exptl_absorpt_coefficient_mu    3.495
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\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       'omega scans'
_diffrn_detector_area_resol_mean 10.4508
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            97116
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.1311
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         29.83
_reflns_number_total             16603
_reflns_number_gt                15910
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SIR_92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0407P)²+24.0801P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.043(8)
_refine_ls_number_reflns         16603
_refine_ls_number_parameters     666
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1495
_refine_ls_wR_factor_gt          0.1482
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag2 Ag 0.43872(4) 0.8031(3) 0.57906(2) 0.01737(10) Uani 1 1 d . . .
Br3 Br 0.85193(5) 0.7237(3) 0.47217(3) 0.02102(14) Uani 1 1 d . . .
Br4 Br 1.00385(6) 0.5351(3) 0.59347(4) 0.02267(14) Uani 1 1 d . . .
Br1 Br 0.49950(7) 0.5030(3) 0.89473(4) 0.03428(19) Uani 1 1 d . . .
Br2 Br 0.64970(6) 0.6766(3) 1.01913(3) 0.0374(2) Uani 1 1 d . . .
C41 C 0.8996(5) 0.8688(6) 0.6968(3) 0.0127(10) Uani 1 1 d . . .
N35 N 1.2487(4) 0.7991(5) 0.5824(2) 0.0131(8) Uani 1 1 d . . .
O55 O 0.8357(4) 1.3427(5) 0.6205(2) 0.0199(9) Uani 1 1 d . . .
O63 O 0.5664(5) 1.1419(6) 0.5043(3) 0.0410(17) Uani 1 1 d . . .
C9 C 0.6704(5) 0.7984(7) 0.8507(3) 0.0168(11) Uani 1 1 d . . .
O47 O 1.1054(6) 1.0228(8) 0.8406(3) 0.0488(19) Uani 1 1 d . . .
C18 C 0.4495(6) 1.0762(7) 0.8671(3) 0.0222(13) Uani 1 1 d . . .
H18 H 0.3755 1.0643 0.8434 0.027 Uiso 1 1 calc R . .
C25 C 0.5681(6) 1.0337(7) 0.7368(3) 0.0199(12) Uani 1 1 d . . .
H25 H 0.5934 1.1105 0.7254 0.024 Uiso 1 1 calc R . .
C10 C 0.6233(5) 0.7563(7) 0.9001(3) 0.0174(11) Uani 1 1 d . . .
C53 C 0.8392(5) 1.1519(6) 0.5676(3) 0.0153(10) Uani 1 1 d . . .
H53 H 0.7672 1.1695 0.5431 0.018 Uiso 1 1 calc R . .
C50 C 1.0532(5) 1.1034(6) 0.6369(3) 0.0132(10) Uani 1 1 d . . .
H50 H 1.1274 1.0873 0.6597 0.016 Uiso 1 1 calc R . .
C26 C 0.6326(5) 0.9698(7) 0.7827(3) 0.0190(12) Uani 1 1 d . . .
H26 H 0.7021 1.0055 0.8030 0.023 Uiso 1 1 calc R . .
C4 C 0.4942(5) 0.7592(7) 0.9034(3) 0.0177(11) Uani 1 1 d . . .
C54 C 0.8969(5) 1.0447(5) 0.5612(2) 0.0090(9) Uani 1 1 d U . .
H54 H 0.8638 0.9881 0.5326 0.011 Uiso 1 1 calc R . .
C13 C 0.4962(5) 0.9846(7) 0.9058(3) 0.0202(13) Uani 1 1 d . . .
C52 C 0.8867(5) 1.2353(6) 0.6104(3) 0.0142(10) Uani 1 1 d . . .
N29 N 0.6304(4) 0.7828(5) 0.5937(2) 0.0148(10) Uani 1 1 d . . .
C21 C 0.5993(5) 0.8554(6) 0.8003(3) 0.0144(10) Uani 1 1 d . . .
C33 C 0.7976(5) 0.7538(6) 0.5443(3) 0.0133(10) Uani 1 1 d . . .
C39 C 1.0732(5) 0.6864(6) 0.5881(3) 0.0130(10) Uani 1 1 d . . .
C30 C 0.7045(5) 0.8170(6) 0.6416(3) 0.0135(10) Uani 1 1 d . . .
H30 H 0.6712 0.8400 0.6756 0.016 Uiso 1 1 calc R . .
N7 N 0.8681(5) 0.7524(7) 0.8982(3) 0.0250(12) Uani 1 1 d . . .
C40 C 1.1938(5) 0.6926(6) 0.5837(3) 0.0153(11) Uani 1 1 d . . .
H40 H 1.2376 0.6205 0.5815 0.018 Uiso 1 1 calc R . .
C49 C 1.0023(5) 1.0190(5) 0.5961(2) 0.0102(10) Uani 1 1 d . . .
C37 C 1.0646(5) 0.9017(5) 0.5900(2) 0.0087(9) Uani 1 1 d . . .
C36 C 1.1858(5) 0.9010(6) 0.5860(3) 0.0114(10) Uani 1 1 d . . .
H36 H 1.2259 0.9758 0.5858 0.014 Uiso 1 1 calc R . .
O27 O 0.3951(5) 1.0325(7) 0.6627(3) 0.0396(14) Uani 1 1 d . . .
C23 C 0.4294(6) 0.8667(8) 0.7248(3) 0.0277(15) Uani 1 1 d . . .
H23 H 0.3599 0.8309 0.7045 0.033 Uiso 1 1 calc R . .
C6 C 0.3067(6) 0.6574(8) 0.9051(3) 0.0280(15) Uani 1 1 d . . .
H6 H 0.2634 0.5844 0.9049 0.034 Uiso 1 1 calc R . .
C31 C 0.8278(5) 0.8204(5) 0.6441(2) 0.0104(9) Uani 1 1 d . . .
C3 C 0.4342(5) 0.8685(7) 0.9066(3) 0.0181(12) Uani 1 1 d . . .
C51 C 0.9942(5) 1.2120(6) 0.6440(3) 0.0153(11) Uani 1 1 d . . .
H51 H 1.0282 1.2695 0.6719 0.018 Uiso 1 1 calc R . .
C42 C 0.8686(5) 0.9825(6) 0.7183(3) 0.0155(11) Uani 1 1 d . . .
H42 H 0.8001 1.0219 0.6991 0.019 Uiso 1 1 calc R . .
C38 C 1.0061(4) 0.7918(5) 0.5906(2) 0.0093(9) Uani 1 1 d . . .
N1 N 0.2498(5) 0.7633(7) 0.9077(3) 0.0298(14) Uani 1 1 d . . .
C46 C 1.0023(5) 0.8151(6) 0.7254(3) 0.0164(11) Uani 1 1 d . . .
H46 H 1.0271 0.7401 0.7115 0.020 Uiso 1 1 calc R . .
O62 O 0.4534(6) 0.9927(8) 0.5144(4) 0.059(2) Uani 1 1 d . . .
C56 C 0.7312(6) 1.3761(7) 0.5827(4) 0.0290(16) Uani 1 1 d . . .
H56A H 0.7035 1.4545 0.5948 0.044 Uiso 1 1 calc R . .
H56B H 0.6695 1.3156 0.5850 0.044 Uiso 1 1 calc R . .
H56C H 0.7486 1.3812 0.5423 0.044 Uiso 1 1 calc R . .
C11 C 0.7028(5) 0.7166(7) 0.9473(3) 0.0216(13) Uani 1 1 d . . .
N61 N 0.5417(7) 1.0316(7) 0.4954(3) 0.0365(16) Uani 1 1 d . . .
C8 C 0.7937(5) 0.7940(8) 0.8521(3) 0.0235(13) Uani 1 1 d . . .
H8 H 0.8264 0.8217 0.8187 0.028 Uiso 1 1 calc R . .
C2 C 0.3122(6) 0.8651(8) 0.9087(3) 0.0266(15) Uani 1 1 d . . .
H2 H 0.2716 0.9392 0.9111 0.032 Uiso 1 1 calc R . .
C44 C 1.0347(6) 0.9780(8) 0.7938(3) 0.0269(15) Uani 1 1 d . . .
C22 C 0.4945(6) 0.8068(7) 0.7702(3) 0.0206(12) Uani 1 1 d . . .
H22 H 0.4681 0.7304 0.7816 0.025 Uiso 1 1 calc R . .
C45 C 1.0682(6) 0.8672(8) 0.7729(3) 0.0273(15) Uani 1 1 d . . .
H45 H 1.1370 0.8278 0.7917 0.033 Uiso 1 1 calc R . .
C32 C 0.8767(4) 0.7861(5) 0.5938(2) 0.0104(9) Uani 1 1 d . . .
C24 C 0.4650(6) 0.9806(7) 0.7082(3) 0.0231(13) Uani 1 1 d . . .
C34 C 0.6759(5) 0.7519(6) 0.5455(3) 0.0172(11) Uani 1 1 d . . .
H34 H 0.6244 0.7282 0.5114 0.021 Uiso 1 1 calc R . .
C5 C 0.4273(6) 0.6540(8) 0.9027(3) 0.0241(13) Uani 1 1 d . . .
C48 C 1.0651(12) 1.1323(14) 0.8663(6) 0.082(5) Uani 1 1 d . . .
H48A H 1.1241 1.1579 0.8990 0.123 Uiso 1 1 calc R . .
H48B H 0.9896 1.1168 0.8808 0.123 Uiso 1 1 calc R . .
H48C H 1.0543 1.1957 0.8366 0.123 Uiso 1 1 calc R . .
O64 O 0.6091(10) 0.9742(10) 0.4688(5) 0.083(3) Uani 1 1 d . . .
C28 C 0.4386(10) 1.1429(10) 0.6404(4) 0.053(3) Uani 1 1 d . . .
H28A H 0.3821 1.1719 0.6075 0.079 Uiso 1 1 calc R . .
H28B H 0.5153 1.1281 0.6271 0.079 Uiso 1 1 calc R . .
H28C H 0.4480 1.2037 0.6715 0.079 Uiso 1 1 calc R . .
C43 C 0.9340(6) 1.0387(7) 0.7661(3) 0.0189(12) Uani 1 1 d . . .
H43 H 0.9115 1.1150 0.7795 0.023 Uiso 1 1 calc R . .
C14 C 0.6019(6) 1.0102(8) 0.9433(3) 0.0235(14) Uani 1 1 d . . .
H14 H 0.6324 0.9532 0.9722 0.028 Uiso 1 1 calc R . .
C15 C 0.6608(6) 1.1154(7) 0.9386(3) 0.0244(14) Uani 1 1 d . . .
H15 H 0.7340 1.1293 0.9628 0.029 Uiso 1 1 calc R . .
C16 C 0.6151(6) 1.2016(7) 0.8990(3) 0.0259(14) Uani 1 1 d . . .
C12 C 0.8232(6) 0.7138(8) 0.9461(3) 0.0255(14) Uani 1 1 d . . .
H12 H 0.8746 0.6845 0.9790 0.031 Uiso 1 1 calc R . .
C17 C 0.5085(6) 1.1809(8) 0.8633(3) 0.0256(14) Uani 1 1 d . . .
H17 H 0.4768 1.2407 0.8361 0.031 Uiso 1 1 calc R . .
O19 O 0.6694(5) 1.3106(6) 0.8908(3) 0.0344(12) Uani 1 1 d . . .
C20 C 0.7727(9) 1.3389(10) 0.9294(5) 0.047(2) Uani 1 1 d . . .
H20A H 0.8020 1.4180 0.9193 0.071 Uiso 1 1 calc R . .
H20B H 0.8335 1.2780 0.9259 0.071 Uiso 1 1 calc R . .
H20C H 0.7546 1.3404 0.9697 0.071 Uiso 1 1 calc R . .
O58 O 0.0742(8) 0.5885(11) 0.9852(5) 0.079(3) Uani 1 1 d DU . .
N57 N 0.0486(12) 0.4910(17) 0.9782(6) 0.101(5) Uani 1 1 d DU . .
O60 O -0.0297(14) 0.4511(15) 1.0142(7) 0.121(5) Uani 1 1 d DU . .
O59 O 0.0685(19) 0.408(2) 0.9482(10) 0.193(9) Uani 1 1 d DU . .
O97 O 0.7325(15) 1.3302(15) 0.7530(7) 0.157(7) Uiso 1 1 d D . .
H97 H 0.7698 1.2809 0.7762 0.235 Uiso 1 1 calc R . .
C67 C 0.7427(19) 1.5677(17) 0.7374(9) 0.116(7) Uiso 1 1 d D . .
H67A H 0.7974 1.6293 0.7555 0.174 Uiso 1 1 calc R . .
H67B H 0.6610 1.5944 0.7380 0.174 Uiso 1 1 calc R . .
H67C H 0.7563 1.5547 0.6968 0.174 Uiso 1 1 calc R . .
C65 C 0.764(2) 1.4500(13) 0.7717(11) 0.169(11) Uiso 1 1 d D . .
H65 H 0.7693 1.4611 0.8151 0.203 Uiso 1 1 calc R . .
C66 C 0.884(2) 1.441(3) 0.7502(15) 0.208(15) Uiso 1 1 d D . .
H66A H 0.9253 1.3682 0.7665 0.312 Uiso 1 1 calc R . .
H66B H 0.9319 1.5118 0.7631 0.312 Uiso 1 1 calc R . .
H66C H 0.8733 1.4365 0.7073 0.312 Uiso 1 1 calc R . .
Ag1B Ag 0.0586(2) 0.7851(6) 0.9166(2) 0.0228(9) Uani 0.386(16) 1 d PU . .
Ag1A Ag 0.06040(11) 0.7423(6) 0.9021(2) 0.0324(9) Uani 0.614(16) 1 d PU . .
OW1 O 0.2478(8) 0.5764(10) 0.7532(4) 0.070(2) Uiso 1 1 d . . .
OW2 O 0.2597(12) 0.3279(14) 0.7507(6) 0.116(5) 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
Ag2 N29 2.177(5) . ?
Ag2 N35 2.180(4) 1_455 ?
Ag2 O62 2.599(7) . ?
Br3 C33 1.880(6) . ?
Br4 C39 1.871(6) . ?
Br1 C5 1.890(8) . ?
Br2 C11 1.892(6) . ?
C41 C46 1.396(8) . ?
C41 C42 1.420(8) . ?
C41 C31 1.470(8) . ?
N35 C40 1.341(8) . ?
N35 C36 1.350(7) . ?
N35 Ag2 2.180(4) 1_655 ?
O55 C52 1.362(7) . ?
O55 C56 1.425(8) . ?
O63 N61 1.268(10) . ?
C9 C8 1.403(8) . ?
C9 C10 1.404(8) . ?
C9 C21 1.465(8) . ?
O47 C44 1.349(9) . ?
O47 C48 1.455(13) . ?
C18 C17 1.354(11) . ?
C18 C13 1.409(10) . ?
C18 H18 0.9500 . ?
C25 C26 1.396(9) . ?
C25 C24 1.397(10) . ?
C25 H25 0.9500 . ?
C10 C11 1.387(8) . ?
C10 C4 1.485(8) . ?
C53 C54 1.380(8) . ?
C53 C52 1.406(8) . ?
C53 H53 0.9500 . ?
C50 C49 1.397(8) . ?
C50 C51 1.403(8) . ?
C50 H50 0.9500 . ?
C26 C21 1.403(9) . ?
C26 H26 0.9500 . ?
C4 C5 1.396(10) . ?
C4 C3 1.402(9) . ?
C54 C49 1.380(7) . ?
C54 H54 0.9500 . ?
C13 C14 1.412(9) . ?
C13 C3 1.473(10) . ?
C52 C51 1.381(8) . ?
N29 C34 1.334(8) . ?
N29 C30 1.349(7) . ?
C21 C22 1.405(9) . ?
C33 C34 1.392(7) . ?
C33 C32 1.400(7) . ?
C39 C40 1.395(7) . ?
C39 C38 1.405(8) . ?
C30 C31 1.400(7) . ?
C30 H30 0.9500 . ?
N7 C8 1.347(8) . ?
N7 C12 1.348(8) . ?
N7 Ag1B 2.185(6) 1_655 ?
N7 Ag1A 2.185(5) 1_655 ?
C40 H40 0.9500 . ?
C49 C37 1.500(7) . ?
C37 C38 1.394(7) . ?
C37 C36 1.399(7) . ?
C36 H36 0.9500 . ?
O27 C24 1.355(8) . ?
O27 C28 1.446(12) . ?
C23 C22 1.369(10) . ?
C23 C24 1.399(11) . ?
C23 H23 0.9500 . ?
C6 N1 1.349(11) . ?
C6 C5 1.386(9) . ?
C6 H6 0.9500 . ?
C31 C32 1.405(7) . ?
C3 C2 1.399(8) . ?
C51 H51 0.9500 . ?
C42 C43 1.389(8) . ?
C42 H42 0.9500 . ?
C38 C32 1.489(7) . ?
N1 C2 1.335(11) . ?
N1 Ag1A 2.159(6) . ?
N1 Ag1B 2.232(7) . ?
C46 C45 1.367(9) . ?
C46 H46 0.9500 . ?
O62 N61 1.231(10) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C11 C12 1.377(8) . ?
N61 O64 1.226(12) . ?
C8 H8 0.9500 . ?
C2 H2 0.9500 . ?
C44 C45 1.396(11) . ?
C44 C43 1.408(10) . ?
C22 H22 0.9500 . ?
C45 H45 0.9500 . ?
C34 H34 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C43 H43 0.9500 . ?
C14 C15 1.360(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(11) . ?
C15 H15 0.9500 . ?
C16 O19 1.385(10) . ?
C16 C17 1.390(10) . ?
C12 H12 0.9500 . ?
C17 H17 0.9500 . ?
O19 C20 1.410(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O58 N57 1.128(19) . ?
O58 Ag1A 2.555(10) . ?
N57 O59 1.19(2) . ?
N57 O60 1.37(2) . ?
O60 Ag1B 2.491(17) 2_547 ?
O97 C65 1.4300(11) . ?
O97 H97 0.8400 . ?
C67 C65 1.5299(10) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C65 C66 1.5299(11) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
Ag1B Ag1A 0.5838(18) . ?
Ag1B N7 2.185(6) 1_455 ?
Ag1B O60 2.491(17) 2_557 ?
Ag1A N7 2.185(6) 1_455 ?

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
N29 Ag2 N35 167.02(19) . 1_455 ?
N29 Ag2 O62 91.7(2) . . ?
N35 Ag2 O62 100.4(2) 1_455 . ?
C46 C41 C42 116.7(5) . . ?
C46 C41 C31 124.7(5) . . ?
C42 C41 C31 118.5(5) . . ?
C40 N35 C36 119.1(4) . . ?
C40 N35 Ag2 119.2(4) . 1_655 ?
C36 N35 Ag2 121.6(4) . 1_655 ?
C52 O55 C56 117.8(5) . . ?
C8 C9 C10 117.6(5) . . ?
C8 C9 C21 118.5(5) . . ?
C10 C9 C21 123.7(5) . . ?
C44 O47 C48 116.5(7) . . ?
C17 C18 C13 121.1(6) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C26 C25 C24 117.6(7) . . ?
C26 C25 H25 121.2 . . ?
C24 C25 H25 121.2 . . ?
C11 C10 C9 117.3(5) . . ?
C11 C10 C4 120.8(5) . . ?
C9 C10 C4 121.8(5) . . ?
C54 C53 C52 120.1(5) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C49 C50 C51 119.7(5) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C25 C26 C21 123.0(6) . . ?
C25 C26 H26 118.5 . . ?
C21 C26 H26 118.5 . . ?
C5 C4 C3 117.2(6) . . ?
C5 C4 C10 121.7(6) . . ?
C3 C4 C10 121.1(6) . . ?
C49 C54 C53 120.5(5) . . ?
C49 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C18 C13 C14 117.2(7) . . ?
C18 C13 C3 120.1(6) . . ?
C14 C13 C3 122.7(7) . . ?
O55 C52 C51 115.9(5) . . ?
O55 C52 C53 124.4(5) . . ?
C51 C52 C53 119.7(5) . . ?
C34 N29 C30 118.8(5) . . ?
C34 N29 Ag2 113.3(4) . . ?
C30 N29 Ag2 126.9(4) . . ?
C26 C21 C22 116.9(6) . . ?
C26 C21 C9 118.6(6) . . ?
C22 C21 C9 124.4(6) . . ?
C34 C33 C32 121.3(5) . . ?
C34 C33 Br3 117.8(4) . . ?
C32 C33 Br3 120.8(4) . . ?
C40 C39 C38 120.7(5) . . ?
C40 C39 Br4 118.7(4) . . ?
C38 C39 Br4 120.6(4) . . ?
N29 C30 C31 123.6(5) . . ?
N29 C30 H30 118.2 . . ?
C31 C30 H30 118.2 . . ?
C8 N7 C12 119.0(5) . . ?
C8 N7 Ag1B 126.7(5) . 1_655 ?
C12 N7 Ag1B 112.0(4) . 1_655 ?
C8 N7 Ag1A 124.7(4) . 1_655 ?
C12 N7 Ag1A 116.3(4) . 1_655 ?
Ag1B N7 Ag1A 15.35(6) 1_655 1_655 ?
N35 C40 C39 120.9(5) . . ?
N35 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C54 C49 C50 120.0(5) . . ?
C54 C49 C37 120.8(5) . . ?
C50 C49 C37 119.2(5) . . ?
C38 C37 C36 118.3(5) . . ?
C38 C37 C49 121.9(5) . . ?
C36 C37 C49 119.7(5) . . ?
N35 C36 C37 123.2(5) . . ?
N35 C36 H36 118.4 . . ?
C37 C36 H36 118.4 . . ?
C24 O27 C28 116.2(6) . . ?
C22 C23 C24 120.1(7) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
N1 C6 C5 120.8(7) . . ?
N1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C30 C31 C32 118.0(5) . . ?
C30 C31 C41 119.1(5) . . ?
C32 C31 C41 122.7(5) . . ?
C2 C3 C4 118.3(7) . . ?
C2 C3 C13 120.4(7) . . ?
C4 C3 C13 121.3(5) . . ?
C52 C51 C50 119.9(5) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C43 C42 C41 123.0(6) . . ?
C43 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
C37 C38 C39 117.8(4) . . ?
C37 C38 C32 121.1(5) . . ?
C39 C38 C32 121.1(5) . . ?
C2 N1 C6 118.8(6) . . ?
C2 N1 Ag1A 128.3(6) . . ?
C6 N1 Ag1A 112.7(5) . . ?
C2 N1 Ag1B 115.6(6) . . ?
C6 N1 Ag1B 125.5(5) . . ?
Ag1A N1 Ag1B 15.16(6) . . ?
C45 C46 C41 122.0(6) . . ?
C45 C46 H46 119.0 . . ?
C41 C46 H46 119.0 . . ?
N61 O62 Ag2 127.5(5) . . ?
O55 C56 H56A 109.5 . . ?
O55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C12 C11 C10 122.5(6) . . ?
C12 C11 Br2 116.9(5) . . ?
C10 C11 Br2 120.4(4) . . ?
O64 N61 O62 126.5(10) . . ?
O64 N61 O63 116.3(9) . . ?
O62 N61 O63 117.1(9) . . ?
N7 C8 C9 123.4(6) . . ?
N7 C8 H8 118.3 . . ?
C9 C8 H8 118.3 . . ?
N1 C2 C3 123.5(7) . . ?
N1 C2 H2 118.2 . . ?
C3 C2 H2 118.2 . . ?
O47 C44 C45 116.1(7) . . ?
O47 C44 C43 123.1(7) . . ?
C45 C44 C43 120.7(6) . . ?
C23 C22 C21 121.6(7) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C46 C45 C44 120.3(6) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C33 C32 C31 117.2(5) . . ?
C33 C32 C38 120.2(5) . . ?
C31 C32 C38 122.5(5) . . ?
O27 C24 C25 123.5(7) . . ?
O27 C24 C23 115.7(6) . . ?
C25 C24 C23 120.7(6) . . ?
N29 C34 C33 121.1(5) . . ?
N29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C6 C5 C4 121.4(7) . . ?
C6 C5 Br1 118.5(6) . . ?
C4 C5 Br1 120.1(5) . . ?
O47 C48 H48A 109.5 . . ?
O47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O27 C28 H28A 109.5 . . ?
O27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C42 C43 C44 117.3(6) . . ?
C42 C43 H43 121.3 . . ?
C44 C43 H43 121.3 . . ?
C15 C14 C13 120.9(7) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.4(7) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 O19 124.4(7) . . ?
C15 C16 C17 119.8(7) . . ?
O19 C16 C17 115.8(7) . . ?
N7 C12 C11 120.1(6) . . ?
N7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C18 C17 C16 120.4(7) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C16 O19 C20 117.4(7) . . ?
O19 C20 H20A 109.5 . . ?
O19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N57 O58 Ag1A 123.3(10) . . ?
O58 N57 O59 139(2) . . ?
O58 N57 O60 113.7(18) . . ?
O59 N57 O60 107(2) . . ?
N57 O60 Ag1B 141.3(11) . 2_547 ?
C65 O97 H97 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O97 C65 C66 92(2) . . ?
O97 C65 C67 129(2) . . ?
C66 C65 C67 88(2) . . ?
O97 C65 H65 113.3 . . ?
C66 C65 H65 113.3 . . ?
C67 C65 H65 113.3 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.4 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Ag1A Ag1B N7 82.3(4) . 1_455 ?
Ag1A Ag1B N1 75.3(4) . . ?
N7 Ag1B N1 157.2(5) 1_455 . ?
Ag1A Ag1B O60 171.7(5) . 2_557 ?
N7 Ag1B O60 91.8(5) 1_455 2_557 ?
N1 Ag1B O60 110.9(5) . 2_557 ?
Ag1B Ag1A N1 89.6(5) . . ?
Ag1B Ag1A N7 82.3(4) . 1_455 ?
N1 Ag1A N7 170.8(5) . 1_455 ?
Ag1B Ag1A O58 96.9(5) . . ?
N1 Ag1A O58 94.0(3) . . ?
N7 Ag1A O58 91.3(3) 1_455 . ?

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
C8 C9 C10 C11 1.8(10) . . . . ?
C21 C9 C10 C11 -172.9(7) . . . . ?
C8 C9 C10 C4 178.9(7) . . . . ?
C21 C9 C10 C4 4.1(11) . . . . ?
C24 C25 C26 C21 1.1(9) . . . . ?
C11 C10 C4 C5 -71.7(9) . . . . ?
C9 C10 C4 C5 111.3(8) . . . . ?
C11 C10 C4 C3 109.1(8) . . . . ?
C9 C10 C4 C3 -67.8(9) . . . . ?
C52 C53 C54 C49 -0.9(8) . . . . ?
C17 C18 C13 C14 4.6(9) . . . . ?
C17 C18 C13 C3 -176.2(6) . . . . ?
C56 O55 C52 C51 173.5(6) . . . . ?
C56 O55 C52 C53 -4.2(9) . . . . ?
C54 C53 C52 O55 -179.2(5) . . . . ?
C54 C53 C52 C51 3.1(8) . . . . ?
N35 Ag2 N29 C34 133.3(8) 1_455 . . . ?
O62 Ag2 N29 C34 -68.1(5) . . . . ?
N35 Ag2 N29 C30 -58.5(11) 1_455 . . . ?
O62 Ag2 N29 C30 100.1(5) . . . . ?
C25 C26 C21 C22 -1.5(9) . . . . ?
C25 C26 C21 C9 -177.4(6) . . . . ?
C8 C9 C21 C26 -49.7(9) . . . . ?
C10 C9 C21 C26 125.1(7) . . . . ?
C8 C9 C21 C22 134.7(7) . . . . ?
C10 C9 C21 C22 -50.6(10) . . . . ?
C34 N29 C30 C31 -0.9(9) . . . . ?
Ag2 N29 C30 C31 -168.5(4) . . . . ?
C36 N35 C40 C39 0.6(9) . . . . ?
Ag2 N35 C40 C39 177.5(4) 1_655 . . . ?
C38 C39 C40 N35 0.8(9) . . . . ?
Br4 C39 C40 N35 -177.0(5) . . . . ?
C53 C54 C49 C50 -2.0(8) . . . . ?
C53 C54 C49 C37 179.0(5) . . . . ?
C51 C50 C49 C54 2.7(8) . . . . ?
C51 C50 C49 C37 -178.3(5) . . . . ?
C54 C49 C37 C38 -50.6(7) . . . . ?
C50 C49 C37 C38 130.3(6) . . . . ?
C54 C49 C37 C36 132.0(6) . . . . ?
C50 C49 C37 C36 -47.1(7) . . . . ?
C40 N35 C36 C37 -1.1(9) . . . . ?
Ag2 N35 C36 C37 -178.0(4) 1_655 . . . ?
C38 C37 C36 N35 0.3(9) . . . . ?
C49 C37 C36 N35 177.8(5) . . . . ?
N29 C30 C31 C32 -0.1(8) . . . . ?
N29 C30 C31 C41 174.9(5) . . . . ?
C46 C41 C31 C30 134.5(6) . . . . ?
C42 C41 C31 C30 -50.3(7) . . . . ?
C46 C41 C31 C32 -50.9(8) . . . . ?
C42 C41 C31 C32 124.3(6) . . . . ?
C5 C4 C3 C2 -0.2(9) . . . . ?
C10 C4 C3 C2 179.0(6) . . . . ?
C5 C4 C3 C13 -178.2(6) . . . . ?
C10 C4 C3 C13 1.0(9) . . . . ?
C18 C13 C3 C2 -47.7(9) . . . . ?
C14 C13 C3 C2 131.4(7) . . . . ?
C18 C13 C3 C4 130.2(6) . . . . ?
C14 C13 C3 C4 -50.6(9) . . . . ?
O55 C52 C51 C50 179.7(5) . . . . ?
C53 C52 C51 C50 -2.4(9) . . . . ?
C49 C50 C51 C52 -0.4(8) . . . . ?
C46 C41 C42 C43 -1.3(9) . . . . ?
C31 C41 C42 C43 -176.9(5) . . . . ?
C36 C37 C38 C39 1.0(8) . . . . ?
C49 C37 C38 C39 -176.4(5) . . . . ?
C36 C37 C38 C32 -178.9(5) . . . . ?
C49 C37 C38 C32 3.7(8) . . . . ?
C40 C39 C38 C37 -1.5(8) . . . . ?
Br4 C39 C38 C37 176.1(4) . . . . ?
C40 C39 C38 C32 178.4(5) . . . . ?
Br4 C39 C38 C32 -4.0(8) . . . . ?
C5 C6 N1 C2 -1.0(10) . . . . ?
C5 C6 N1 Ag1A 174.1(6) . . . . ?
C5 C6 N1 Ag1B -176.5(5) . . . . ?
C42 C41 C46 C45 1.9(9) . . . . ?
C31 C41 C46 C45 177.2(6) . . . . ?
N29 Ag2 O62 N61 10.1(9) . . . . ?
N35 Ag2 O62 N61 -174.7(9) 1_455 . . . ?
C9 C10 C11 C12 -2.2(11) . . . . ?
C4 C10 C11 C12 -179.3(7) . . . . ?
C9 C10 C11 Br2 172.3(5) . . . . ?
C4 C10 C11 Br2 -4.7(10) . . . . ?
Ag2 O62 N61 O64 50.6(14) . . . . ?
Ag2 O62 N61 O63 -128.9(7) . . . . ?
C12 N7 C8 C9 -0.6(12) . . . . ?
Ag1B N7 C8 C9 -161.8(7) 1_655 . . . ?
Ag1A N7 C8 C9 179.5(6) 1_655 . . . ?
C10 C9 C8 N7 -0.5(12) . . . . ?
C21 C9 C8 N7 174.6(7) . . . . ?
C6 N1 C2 C3 0.8(10) . . . . ?
Ag1A N1 C2 C3 -173.4(5) . . . . ?
Ag1B N1 C2 C3 176.8(5) . . . . ?
C4 C3 C2 N1 -0.2(10) . . . . ?
C13 C3 C2 N1 177.8(6) . . . . ?
C48 O47 C44 C45 -174.1(11) . . . . ?
C48 O47 C44 C43 7.2(14) . . . . ?
C24 C23 C22 C21 -1.6(11) . . . . ?
C26 C21 C22 C23 1.7(10) . . . . ?
C9 C21 C22 C23 177.4(6) . . . . ?
C41 C46 C45 C44 -0.8(11) . . . . ?
O47 C44 C45 C46 -179.6(7) . . . . ?
C43 C44 C45 C46 -0.9(12) . . . . ?
C34 C33 C32 C31 -2.0(8) . . . . ?
Br3 C33 C32 C31 172.9(4) . . . . ?
C34 C33 C32 C38 -177.7(5) . . . . ?
Br3 C33 C32 C38 -2.8(7) . . . . ?
C30 C31 C32 C33 1.5(8) . . . . ?
C41 C31 C32 C33 -173.2(5) . . . . ?
C30 C31 C32 C38 177.1(5) . . . . ?
C41 C31 C32 C38 2.4(8) . . . . ?
C37 C38 C32 C33 106.7(6) . . . . ?
C39 C38 C32 C33 -73.2(7) . . . . ?
C37 C38 C32 C31 -68.7(7) . . . . ?
C39 C38 C32 C31 111.4(6) . . . . ?
C28 O27 C24 C25 6.2(12) . . . . ?
C28 O27 C24 C23 -172.5(8) . . . . ?
C26 C25 C24 O27 -179.5(7) . . . . ?
C26 C25 C24 C23 -0.9(10) . . . . ?
C22 C23 C24 O27 179.9(7) . . . . ?
C22 C23 C24 C25 1.1(11) . . . . ?
C30 N29 C34 C33 0.4(9) . . . . ?
Ag2 N29 C34 C33 169.6(5) . . . . ?
C32 C33 C34 N29 1.1(9) . . . . ?
Br3 C33 C34 N29 -174.0(5) . . . . ?
N1 C6 C5 C4 0.6(11) . . . . ?
N1 C6 C5 Br1 -176.5(5) . . . . ?
C3 C4 C5 C6 0.0(9) . . . . ?
C10 C4 C5 C6 -179.2(6) . . . . ?
C3 C4 C5 Br1 177.0(5) . . . . ?
C10 C4 C5 Br1 -2.2(8) . . . . ?
C41 C42 C43 C44 -0.3(9) . . . . ?
O47 C44 C43 C42 -179.9(7) . . . . ?
C45 C44 C43 C42 1.5(10) . . . . ?
C18 C13 C14 C15 -5.2(9) . . . . ?
C3 C13 C14 C15 175.6(6) . . . . ?
C13 C14 C15 C16 3.3(10) . . . . ?
C14 C15 C16 O19 -179.3(6) . . . . ?
C14 C15 C16 C17 -0.5(10) . . . . ?
C8 N7 C12 C11 0.2(12) . . . . ?
Ag1B N7 C12 C11 164.0(7) 1_655 . . . ?
Ag1A N7 C12 C11 -179.8(6) 1_655 . . . ?
C10 C11 C12 N7 1.2(12) . . . . ?
Br2 C11 C12 N7 -173.5(6) . . . . ?
C13 C18 C17 C16 -2.0(10) . . . . ?
C15 C16 C17 C18 -0.2(10) . . . . ?
O19 C16 C17 C18 178.8(6) . . . . ?
C15 C16 O19 C20 -6.0(10) . . . . ?
C17 C16 O19 C20 175.1(7) . . . . ?
Ag1A O58 N57 O59 51.9(12) . . . . ?
Ag1A O58 N57 O60 -127.8(11) . . . . ?
O58 N57 O60 Ag1B -129.2(16) . . . 2_547 ?
O59 N57 O60 Ag1B 51.0(16) . . . 2_547 ?
C2 N1 Ag1B Ag1A 149.3(6) . . . . ?
C6 N1 Ag1B Ag1A -35.1(7) . . . . ?
C2 N1 Ag1B N7 138.0(7) . . . 1_455 ?
C6 N1 Ag1B N7 -46.4(10) . . . 1_455 ?
Ag1A N1 Ag1B N7 -11.3(6) . . . 1_455 ?
C2 N1 Ag1B O60 -36.6(7) . . . 2_557 ?
C6 N1 Ag1B O60 139.0(7) . . . 2_557 ?
Ag1A N1 Ag1B O60 174.1(6) . . . 2_557 ?
N7 Ag1B Ag1A N1 175.6(2) 1_455 . . . ?
O60 Ag1B Ag1A N1 -139(4) 2_557 . . . ?
N1 Ag1B Ag1A N7 -175.6(2) . . . 1_455 ?
O60 Ag1B Ag1A N7 46(4) 2_557 . . 1_455 ?
N7 Ag1B Ag1A O58 -90.4(3) 1_455 . . . ?
N1 Ag1B Ag1A O58 94.0(3) . . . . ?
O60 Ag1B Ag1A O58 -45(4) 2_557 . . . ?
C2 N1 Ag1A Ag1B -35.9(7) . . . . ?
C6 N1 Ag1A Ag1B 149.5(6) . . . . ?
C2 N1 Ag1A N7 -8(2) . . . 1_455 ?
C6 N1 Ag1A N7 177.7(19) . . . 1_455 ?
Ag1B N1 Ag1A N7 28.2(19) . . . 1_455 ?
C2 N1 Ag1A O58 -132.8(7) . . . . ?
C6 N1 Ag1A O58 52.6(6) . . . . ?
Ag1B N1 Ag1A O58 -96.9(5) . . . . ?
N57 O58 Ag1A Ag1B 158.0(13) . . . . ?
N57 O58 Ag1A N1 -111.9(13) . . . . ?
N57 O58 Ag1A N7 75.6(13) . . . 1_455 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        29.83
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.729
_refine_diff_density_min         -3.356
_refine_diff_density_rms         0.186

# start Validation Reply Form
_vrf_PLAT222_vm830a              
;
PROBLEM: Large Non-Solvent    H    Uiso(max)/Uiso(min) ..       10.0 Ratio 
RESPONSE: Temptative model of solvent molecule inside channel is given
and large atomic displacement parameters result from loose bonding
of these solvant molecule to the framework; OMe groups are also certainly
experiencing rotation / orientation disorder that cannot be resolved.
;
_vrf_PLAT213_vm830a              
;
PROBLEM: Atom Ag1A            has ADP max/min Ratio .....        4.3 prolat
RESPONSE: Atom Ag1 is disordored, as modeled in the structure.
;
_vrf_PLAT220_vm830a              
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        9.5 Ratio 
RESPONSE: Large atomic displacement are obtained in that porous structure.
;
_vrf_PLAT306_vm830a              
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        Ow1 Check 
RESPONSE: Residues inside channels are model as oxygen atoms of possible
water molecules, but hydrogen atoms could not be reasonnably located.
;
_vrf_PLAT420_vm830a              
;
PROBLEM: D-H Without Acceptor       O97    -   H97    ...     Please Check 
RESPONSE: Solvant molecule are located inside channels of the porous structure,
and experience large motions as evidenced from large ADPs. The location of
hydrogen atoms is thus absolutely not certain.
;
_vrf_PLAT430_vm830a              
;
PROBLEM: Short Inter D...A Contact  Ow1    ..  Ow2     ..       2.77 Ang.  
RESPONSE: These residues may correspond to solvent water molecule
experiencing no tight binding inside the channel of the porous material.
These correspond to mean average position.
;
_vrf_PLAT431_vm830a              
;
PROBLEM: Short Inter HL..A  Contact Br1    ..  O19     ..       2.90 Ang.  
RESPONSE: This correspond to an halogen bond were the sigma hole of the halogen
atom point toward the electron rich oxygen atom.
;
_vrf_PLAT910_vm830a              
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....         12 Report
RESPONSE: Relatively large cell parameters combined to small X-ray wavelength (Mo)
and not enought small beam stop lead to this number of missed reflections at low 
angles.
;
_vrf_PLAT934_vm830a              
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          3 Check 
RESPONSE: Disorders (on metal sites, inside channels) may lead to discrepancies 
between calculated and observed
;
_vrf_PLAT972_vm830a              
;
PROBLEM: Check Calcd Residual Density  0.94A From     Ag2      -3.33 eA-3  
RESPONSE: Modeling of disorder on Ag2 as on Ag1 was not reasonnable.
The final model is then given with only one poistion for Ag2 and two for Ag1.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_vm828
_database_code_depnum_ccdc_archive 'CCDC 1439683'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2017-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H36 Ag Br4 N5 O7'
_chemical_formula_sum            'C48 H36 Ag Br4 N5 O7'
_chemical_formula_weight         1222.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '	-P 2ybc '

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

_cell_length_a                   11.5735(1)
_cell_length_b                   30.6737(2)
_cell_length_c                   13.4661(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.102(1)
_cell_angle_gamma                90.00
_cell_volume                     4543.88(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    51274
_cell_measurement_theta_min      3.4502
_cell_measurement_theta_max      76.2129

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2162
_exptl_crystal_size_mid          0.1611
_exptl_crystal_size_min          0.0966
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2408
_exptl_absorpt_coefficient_mu    8.205
_exptl_absorpt_correction_T_min  0.264
_exptl_absorpt_correction_T_max  0.564
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            67720
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.74
_diffrn_reflns_theta_max         76.41
_reflns_number_total             9532
_reflns_number_gt                9439
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    'SIR_92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0225P)²+9.5849P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9532
_refine_ls_number_parameters     601
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.086620(14) 0.238778(6) 0.960027(13) 0.02111(5) Uani 1 1 d . . .
Br2 Br 0.46355(2) 0.166038(8) 0.791264(18) 0.01927(6) Uani 1 1 d . . .
Br1 Br 0.69022(2) 0.162374(8) 0.624322(19) 0.02164(6) Uani 1 1 d . . .
Br3 Br 1.22055(4) 0.041061(10) 1.05195(2) 0.04483(9) Uani 1 1 d . . .
Br4 Br 1.45784(3) 0.051468(9) 0.91266(2) 0.03357(7) Uani 1 1 d . . .
O55 O 0.61635(18) 0.05700(7) 0.59532(19) 0.0382(5) Uani 1 1 d . . .
O27 O 0.8077(2) 0.39383(8) 0.53057(18) 0.0537(7) Uani 1 1 d DU . .
O19 O 0.3748(2) 0.39976(7) 0.87316(19) 0.0374(5) Uani 1 1 d . . .
O58 O 1.0305(2) 0.26478(7) 1.14088(17) 0.0410(5) Uani 1 1 d . . .
O60 O 1.1044(2) 0.20035(7) 1.13892(18) 0.0434(5) Uani 1 1 d . . .
N29 N 1.14646(19) 0.16222(7) 0.92042(17) 0.0234(4) Uani 1 1 d . . .
N7 N 0.27944(17) 0.24001(6) 0.53842(15) 0.0179(4) Uani 1 1 d . . .
N1 N 0.89089(17) 0.23815(6) 0.86616(15) 0.0179(4) Uani 1 1 d . . .
C3 C 0.6865(2) 0.26653(7) 0.82101(17) 0.0152(4) Uani 1 1 d . . .
C2 C 0.8091(2) 0.26623(7) 0.88078(17) 0.0170(4) Uani 1 1 d . . .
H2 H 0.8360 0.2872 0.9350 0.020 Uiso 1 1 calc R . .
O59 O 1.1480(2) 0.23688(8) 1.28358(17) 0.0449(6) Uani 1 1 d . . .
N35 N 1.2559(2) -0.04407(8) 0.7257(2) 0.0322(5) Uani 1 1 d . . .
O47 O 1.0843(2) 0.10580(10) 0.34718(17) 0.0548(7) Uani 1 1 d . . .
C30 C 1.1375(2) 0.15509(8) 0.82073(19) 0.0193(4) Uani 1 1 d . . .
H30 H 1.1200 0.1793 0.7744 0.023 Uiso 1 1 calc R . .
C13 C 0.6061(2) 0.30156(7) 0.83806(17) 0.0164(4) Uani 1 1 d . . .
C37 C 1.1108(2) 0.00988(8) 0.74459(19) 0.0227(5) Uani 1 1 d . . .
C41 C 1.1341(2) 0.11104(7) 0.66573(19) 0.0192(4) Uani 1 1 d . . .
C5 C 0.7321(2) 0.20505(7) 0.73092(17) 0.0163(4) Uani 1 1 d . . .
C15 C 0.5689(2) 0.37869(8) 0.8531(2) 0.0228(5) Uani 1 1 d . . .
H15 H 0.5955 0.4081 0.8550 0.027 Uiso 1 1 calc R . .
C21 C 0.5742(2) 0.29844(8) 0.57345(17) 0.0169(4) Uani 1 1 d . . .
C9 C 0.4865(2) 0.26587(7) 0.58969(17) 0.0157(4) Uani 1 1 d . . .
C49 C 0.9816(2) 0.02367(8) 0.7104(2) 0.0223(5) Uani 1 1 d . . .
C31 C 1.1521(2) 0.11420(7) 0.77991(18) 0.0177(4) Uani 1 1 d . . .
C11 C 0.4295(2) 0.20687(7) 0.68028(17) 0.0156(4) Uani 1 1 d . . .
C6 C 0.8525(2) 0.20796(8) 0.79177(18) 0.0180(4) Uani 1 1 d . . .
H6 H 0.9096 0.1879 0.7803 0.022 Uiso 1 1 calc R . .
C4 C 0.64658(19) 0.23457(7) 0.74325(17) 0.0142(4) Uani 1 1 d . . .
N57 N 1.0937(2) 0.23384(7) 1.18828(18) 0.0300(5) Uani 1 1 d . . .
C14 C 0.6429(2) 0.34470(8) 0.84036(18) 0.0192(4) Uani 1 1 d . . .
H14 H 0.7202 0.3512 0.8331 0.023 Uiso 1 1 calc R . .
C52 C 0.7365(2) 0.04665(8) 0.6395(2) 0.0284(6) Uani 1 1 d . . .
C12 C 0.3111(2) 0.21011(7) 0.61424(18) 0.0172(4) Uani 1 1 d . . .
H12 H 0.2512 0.1907 0.6231 0.021 Uiso 1 1 calc R . .
C50 C 0.9187(3) 0.03220(9) 0.7807(2) 0.0273(5) Uani 1 1 d . . .
H50 H 0.9597 0.0302 0.8535 0.033 Uiso 1 1 calc R . .
C10 C 0.51955(19) 0.23495(7) 0.67022(17) 0.0146(4) Uani 1 1 d . . .
C32 C 1.1818(2) 0.07871(8) 0.84894(19) 0.0206(5) Uani 1 1 d . . .
C25 C 0.6331(2) 0.37366(8) 0.5669(2) 0.0273(5) Uani 1 1 d D . .
H25 H 0.6179 0.4038 0.5735 0.033 Uiso 1 1 calc R . .
C36 C 1.1427(3) -0.02883(8) 0.7043(2) 0.0284(5) Uani 1 1 d . . .
H36 H 1.0790 -0.0455 0.6584 0.034 Uiso 1 1 calc R . .
C53 C 0.7991(2) 0.03900(9) 0.5680(2) 0.0292(6) Uani 1 1 d . . .
H53 H 0.7587 0.0417 0.4952 0.035 Uiso 1 1 calc R . .
C26 C 0.5512(2) 0.34282(8) 0.58014(19) 0.0235(5) Uani 1 1 d . . .
H26 H 0.4792 0.3520 0.5938 0.028 Uiso 1 1 calc R . .
C22 C 0.6806(2) 0.28595(8) 0.55345(18) 0.0208(5) Uani 1 1 d . . .
H22 H 0.6980 0.2558 0.5498 0.025 Uiso 1 1 calc R . .
C8 C 0.3657(2) 0.26672(8) 0.52628(18) 0.0176(4) Uani 1 1 d . . .
H8 H 0.3432 0.2875 0.4712 0.021 Uiso 1 1 calc R . .
C28 C 0.9041(3) 0.38446(13) 0.4911(3) 0.0404(11) Uani 0.777(8) 1 d PDU . .
H28C H 0.9593 0.3635 0.5372 0.061 Uiso 0.777(8) 1 calc PR . .
H28A H 0.9484 0.4114 0.4878 0.061 Uiso 0.777(8) 1 calc PR . .
H28B H 0.8716 0.3720 0.4209 0.061 Uiso 0.777(8) 1 calc PR . .
C23 C 0.7618(2) 0.31681(9) 0.5387(2) 0.0265(5) Uani 1 1 d . . .
H23 H 0.8340 0.3079 0.5250 0.032 Uiso 1 1 calc R . .
C54 C 0.9203(2) 0.02745(9) 0.6038(2) 0.0263(5) Uani 1 1 d . . .
H54 H 0.9627 0.0220 0.5549 0.032 Uiso 1 1 calc R . .
C18 C 0.4920(2) 0.29259(8) 0.84990(19) 0.0201(5) Uani 1 1 d . . .
H18 H 0.4659 0.2632 0.8497 0.024 Uiso 1 1 calc R . .
C46 C 1.2145(2) 0.08927(9) 0.6251(2) 0.0262(5) Uani 1 1 d . . .
H46 H 1.2834 0.0751 0.6710 0.031 Uiso 1 1 calc R . .
C16 C 0.4555(2) 0.36903(8) 0.8630(2) 0.0252(5) Uani 1 1 d . . .
C40 C 1.3449(3) -0.02042(9) 0.7906(2) 0.0299(6) Uani 1 1 d . . .
H40 H 1.4262 -0.0307 0.8080 0.036 Uiso 1 1 calc R . .
C34 C 1.1730(3) 0.12842(9) 0.9862(2) 0.0284(5) Uani 1 1 d . . .
H34 H 1.1798 0.1329 1.0576 0.034 Uiso 1 1 calc R . .
C42 C 1.0345(2) 0.13188(8) 0.5966(2) 0.0264(5) Uani 1 1 d . . .
H42 H 0.9788 0.1470 0.6230 0.032 Uiso 1 1 calc R . .
C51 C 0.7961(3) 0.04361(9) 0.7459(2) 0.0317(6) Uani 1 1 d . . .
H51 H 0.7537 0.0493 0.7947 0.038 Uiso 1 1 calc R . .
C43 C 1.0153(3) 0.13090(9) 0.4896(2) 0.0319(6) Uani 1 1 d . . .
H43 H 0.9467 0.1452 0.4435 0.038 Uiso 1 1 calc R . .
C33 C 1.1907(3) 0.08707(8) 0.9527(2) 0.0275(5) Uani 1 1 d . . .
C38 C 1.2046(2) 0.03466(8) 0.81149(19) 0.0217(5) Uani 1 1 d . . .
C20 C 0.3982(3) 0.44395(10) 0.8545(3) 0.0383(7) Uani 1 1 d . . .
H20C H 0.4713 0.4539 0.9089 0.057 Uiso 1 1 calc R . .
H20A H 0.3288 0.4620 0.8557 0.057 Uiso 1 1 calc R . .
H20B H 0.4108 0.4464 0.7860 0.057 Uiso 1 1 calc R . .
C45 C 1.1956(3) 0.08795(11) 0.5187(2) 0.0361(7) Uani 1 1 d . . .
H45 H 1.2508 0.0726 0.4920 0.043 Uiso 1 1 calc R . .
C39 C 1.3223(2) 0.01839(8) 0.8330(2) 0.0260(5) Uani 1 1 d . . .
C17 C 0.4173(2) 0.32593(9) 0.8618(2) 0.0253(5) Uani 1 1 d . . .
H17 H 0.3401 0.3195 0.8693 0.030 Uiso 1 1 calc R . .
C24 C 0.7366(3) 0.36067(9) 0.5442(2) 0.0284(6) Uani 1 1 d . . .
C44 C 1.0955(3) 0.10916(10) 0.4503(2) 0.0337(6) Uani 1 1 d . . .
C56 C 0.5455(3) 0.06272(12) 0.6636(3) 0.0495(9) Uani 1 1 d . . .
H56C H 0.5816 0.0856 0.7144 0.074 Uiso 1 1 calc R . .
H56B H 0.5433 0.0353 0.7005 0.074 Uiso 1 1 calc R . .
H56A H 0.4625 0.0711 0.6229 0.074 Uiso 1 1 calc R . .
C48 C 0.9990(4) 0.13402(16) 0.2778(3) 0.0674(13) Uani 1 1 d . . .
H48C H 1.0145 0.1641 0.3026 0.101 Uiso 1 1 calc R . .
H48B H 0.9164 0.1256 0.2753 0.101 Uiso 1 1 calc R . .
H48A H 1.0072 0.1317 0.2077 0.101 Uiso 1 1 calc R . .
C61 C 0.8089(15) 0.43989(11) 0.5363(16) 0.073(5) Uani 0.223(8) 1 d PDU . .
H61A H 0.7335 0.4514 0.4878 0.109 Uiso 0.223(8) 1 calc PR . .
H61B H 0.8785 0.4512 0.5176 0.109 Uiso 0.223(8) 1 calc PR . .
H61C H 0.8154 0.4489 0.6077 0.109 Uiso 0.223(8) 1 calc PR . .


_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 2.2250(18) . ?
Ag1 N7 2.2481(19) 4_666 ?
Ag1 N29 2.551(2) . ?
Br2 C11 1.895(2) . ?
Br1 C5 1.891(2) . ?
Br3 C33 1.900(3) . ?
Br4 C39 1.896(3) . ?
O55 C52 1.369(3) . ?
O55 C56 1.421(4) . ?
O27 C24 1.356(3) . ?
O27 C28 1.4053(19) . ?
O27 C61 1.415(2) . ?
O19 C16 1.364(3) . ?
O19 C20 1.420(4) . ?
O58 N57 1.246(3) . ?
O60 N57 1.251(3) . ?
N29 C30 1.332(3) . ?
N29 C34 1.336(3) . ?
N7 C12 1.336(3) . ?
N7 C8 1.340(3) . ?
N7 Ag1 2.2481(18) 4_465 ?
N1 C6 1.335(3) . ?
N1 C2 1.339(3) . ?
C3 C2 1.397(3) . ?
C3 C4 1.404(3) . ?
C3 C13 1.485(3) . ?
O59 N57 1.245(3) . ?
N35 C36 1.335(4) . ?
N35 C40 1.338(4) . ?
O47 C44 1.357(3) . ?
O47 C48 1.423(5) . ?
C30 C31 1.401(3) . ?
C13 C14 1.388(3) . ?
C13 C18 1.406(3) . ?
C37 C38 1.400(3) . ?
C37 C36 1.402(4) . ?
C37 C49 1.483(3) . ?
C41 C46 1.388(4) . ?
C41 C42 1.392(3) . ?
C41 C31 1.489(3) . ?
C5 C6 1.383(3) . ?
C5 C4 1.389(3) . ?
C15 C16 1.392(4) . ?
C15 C14 1.393(3) . ?
C21 C22 1.393(3) . ?
C21 C26 1.395(3) . ?
C21 C9 1.489(3) . ?
C9 C8 1.393(3) . ?
C9 C10 1.401(3) . ?
C49 C50 1.386(4) . ?
C49 C54 1.395(4) . ?
C31 C32 1.403(3) . ?
C11 C12 1.386(3) . ?
C11 C10 1.391(3) . ?
C4 C10 1.493(3) . ?
C52 C51 1.387(4) . ?
C52 C53 1.393(4) . ?
C50 C51 1.394(4) . ?
C32 C33 1.393(4) . ?
C32 C38 1.494(3) . ?
C25 C24 1.384(4) . ?
C25 C26 1.389(4) . ?
C53 C54 1.380(4) . ?
C22 C23 1.391(3) . ?
C23 C24 1.383(4) . ?
C18 C17 1.380(3) . ?
C46 C45 1.381(4) . ?
C16 C17 1.393(4) . ?
C40 C39 1.380(4) . ?
C34 C33 1.382(4) . ?
C42 C43 1.388(4) . ?
C43 C44 1.376(4) . ?
C38 C39 1.394(4) . ?
C45 C44 1.397(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 N7 162.98(7) . 4_666 ?
N1 Ag1 N29 99.66(7) . . ?
N7 Ag1 N29 94.02(7) 4_666 . ?
C52 O55 C56 117.4(3) . . ?
C24 O27 C28 118.9(3) . . ?
C24 O27 C61 137.5(7) . . ?
C28 O27 C61 103.3(7) . . ?
C16 O19 C20 117.9(2) . . ?
C30 N29 C34 118.1(2) . . ?
C30 N29 Ag1 114.88(16) . . ?
C34 N29 Ag1 126.67(17) . . ?
C12 N7 C8 118.34(19) . . ?
C12 N7 Ag1 123.66(15) . 4_465 ?
C8 N7 Ag1 115.74(15) . 4_465 ?
C6 N1 C2 118.11(19) . . ?
C6 N1 Ag1 118.35(15) . . ?
C2 N1 Ag1 123.54(15) . . ?
C2 C3 C4 117.7(2) . . ?
C2 C3 C13 119.3(2) . . ?
C4 C3 C13 122.94(19) . . ?
N1 C2 C3 123.9(2) . . ?
C36 N35 C40 117.1(2) . . ?
C44 O47 C48 116.8(3) . . ?
N29 C30 C31 124.2(2) . . ?
C14 C13 C18 118.5(2) . . ?
C14 C13 C3 119.4(2) . . ?
C18 C13 C3 122.1(2) . . ?
C38 C37 C36 117.6(2) . . ?
C38 C37 C49 123.4(2) . . ?
C36 C37 C49 118.9(2) . . ?
C46 C41 C42 118.3(2) . . ?
C46 C41 C31 122.9(2) . . ?
C42 C41 C31 118.8(2) . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 Br1 117.91(17) . . ?
C4 C5 Br1 121.17(16) . . ?
C16 C15 C14 119.1(2) . . ?
C22 C21 C26 118.6(2) . . ?
C22 C21 C9 121.9(2) . . ?
C26 C21 C9 119.5(2) . . ?
C8 C9 C10 117.9(2) . . ?
C8 C9 C21 119.8(2) . . ?
C10 C9 C21 122.2(2) . . ?
C50 C49 C54 118.7(2) . . ?
C50 C49 C37 122.4(2) . . ?
C54 C49 C37 119.0(2) . . ?
C30 C31 C32 118.0(2) . . ?
C30 C31 C41 117.9(2) . . ?
C32 C31 C41 124.1(2) . . ?
C12 C11 C10 120.9(2) . . ?
C12 C11 Br2 118.39(17) . . ?
C10 C11 Br2 120.51(16) . . ?
N1 C6 C5 121.9(2) . . ?
C5 C4 C3 117.6(2) . . ?
C5 C4 C10 121.2(2) . . ?
C3 C4 C10 120.95(19) . . ?
O59 N57 O58 119.9(2) . . ?
O59 N57 O60 120.5(3) . . ?
O58 N57 O60 119.5(2) . . ?
C13 C14 C15 121.3(2) . . ?
O55 C52 C51 125.2(3) . . ?
O55 C52 C53 114.6(3) . . ?
C51 C52 C53 120.3(3) . . ?
N7 C12 C11 121.4(2) . . ?
C49 C50 C51 121.0(3) . . ?
C11 C10 C9 117.5(2) . . ?
C11 C10 C4 123.0(2) . . ?
C9 C10 C4 119.4(2) . . ?
C33 C32 C31 116.6(2) . . ?
C33 C32 C38 122.6(2) . . ?
C31 C32 C38 120.7(2) . . ?
C24 C25 C26 120.3(2) . . ?
N35 C36 C37 124.9(2) . . ?
C54 C53 C52 119.5(3) . . ?
C25 C26 C21 120.3(2) . . ?
C23 C22 C21 121.1(2) . . ?
N7 C8 C9 123.9(2) . . ?
C24 C23 C22 119.4(3) . . ?
C53 C54 C49 121.2(3) . . ?
C17 C18 C13 120.8(2) . . ?
C45 C46 C41 120.9(3) . . ?
O19 C16 C15 124.0(2) . . ?
O19 C16 C17 115.6(2) . . ?
C15 C16 C17 120.4(2) . . ?
N35 C40 C39 122.1(3) . . ?
N29 C34 C33 121.5(2) . . ?
C43 C42 C41 121.1(3) . . ?
C52 C51 C50 119.4(3) . . ?
C44 C43 C42 120.0(3) . . ?
C34 C33 C32 121.6(2) . . ?
C34 C33 Br3 117.7(2) . . ?
C32 C33 Br3 120.63(19) . . ?
C39 C38 C37 116.9(2) . . ?
C39 C38 C32 121.1(2) . . ?
C37 C38 C32 121.7(2) . . ?
C46 C45 C44 120.2(3) . . ?
C40 C39 C38 121.4(2) . . ?
C40 C39 Br4 117.8(2) . . ?
C38 C39 Br4 120.62(19) . . ?
C18 C17 C16 119.8(2) . . ?
O27 C24 C23 125.1(3) . . ?
O27 C24 C25 114.7(3) . . ?
C23 C24 C25 120.2(2) . . ?
O47 C44 C43 124.7(3) . . ?
O47 C44 C45 115.8(3) . . ?
C43 C44 C45 119.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        76.41
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.522
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_ma297
_database_code_depnum_ccdc_archive 'CCDC 1439676'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2017-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H4 Ag Cl4 N3 O3'
_chemical_formula_sum            'C10 H4 Ag Cl4 N3 O3'
_chemical_formula_weight         463.83

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   '	P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   7.1747(1)
_cell_length_b                   11.7418(1)
_cell_length_c                   16.5245(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.237(1)
_cell_angle_gamma                90.00
_cell_volume                     1391.03(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    17930
_cell_measurement_theta_min      3.3218
_cell_measurement_theta_max      37.6041

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.0958
_exptl_crystal_size_mid          0.0929
_exptl_crystal_size_min          0.0541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    2.229
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       oscillations
_diffrn_detector_area_resol_mean 10.4508
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34247
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.33
_diffrn_reflns_theta_max         36.14
_reflns_number_total             6656
_reflns_number_gt                5774
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_structure_solution    'SIR_92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0198P)²+0.4154P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6656
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0459
_refine_ls_wR_factor_gt          0.0438
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.316032(11) 0.423064(7) 0.279400(5) 0.01709(2) Uani 1 1 d . . .
Cl3 Cl 0.95414(4) 0.44716(2) 0.617175(17) 0.01834(5) Uani 1 1 d . . .
Cl2 Cl 1.00885(3) 0.25286(2) 0.404428(15) 0.01575(4) Uani 1 1 d . . .
Cl4 Cl 0.74657(4) 0.02349(2) 0.521571(17) 0.01990(5) Uani 1 1 d . . .
Cl1 Cl 0.46493(4) 0.30472(3) 0.618742(17) 0.02393(6) Uani 1 1 d . . .
C11 C 0.86878(14) 0.11501(9) 0.58507(6) 0.01320(16) Uani 1 1 d . . .
O14 O 0.36284(13) 0.60278(9) 0.19786(7) 0.0283(2) Uani 1 1 d . . .
O15 O 0.60860(15) 0.49840(9) 0.21855(6) 0.0310(2) Uani 1 1 d . . .
N7 N 1.08016(13) 0.14005(8) 0.69883(5) 0.01394(15) Uani 1 1 d . . .
N1 N 0.50480(13) 0.38830(8) 0.38870(6) 0.01530(15) Uani 1 1 d . . .
N13 N 0.53646(14) 0.59053(9) 0.19521(6) 0.01826(17) Uani 1 1 d . . .
C9 C 0.95475(14) 0.30071(8) 0.62821(6) 0.01234(15) Uani 1 1 d . . .
C3 C 0.55208(14) 0.32113(9) 0.52380(6) 0.01409(16) Uani 1 1 d . . .
C4 C 0.73157(14) 0.28291(8) 0.50866(6) 0.01196(15) Uani 1 1 d . . .
C5 C 0.79057(14) 0.29893(9) 0.43031(6) 0.01247(16) Uani 1 1 d . . .
C10 C 0.85254(13) 0.23225(8) 0.57381(6) 0.01148(15) Uani 1 1 d . . .
C12 C 0.98532(15) 0.07173(9) 0.64712(6) 0.01503(17) Uani 1 1 d . . .
H12 H 0.9978 -0.0084 0.6529 0.018 Uiso 1 1 calc R . .
C8 C 1.06332(14) 0.25356(9) 0.69046(6) 0.01347(16) Uani 1 1 d . . .
H8 H 1.1273 0.3023 0.7281 0.016 Uiso 1 1 calc R . .
C2 C 0.44367(14) 0.37313(9) 0.46337(7) 0.01531(17) Uani 1 1 d . . .
H2 H 0.3222 0.3988 0.4753 0.018 Uiso 1 1 calc R . .
C6 C 0.67567(15) 0.35177(9) 0.37213(6) 0.01493(17) Uani 1 1 d . . .
H6 H 0.7196 0.3622 0.3191 0.018 Uiso 1 1 calc R . .
O16 O 0.63668(14) 0.66907(9) 0.17116(7) 0.0282(2) 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 N7 2.2383(9) 4_465 ?
Ag1 N1 2.2522(9) . ?
Ag1 O15 2.5228(11) . ?
Ag1 O14 2.5332(10) . ?
Cl3 C9 1.7292(10) . ?
Cl2 C5 1.7264(10) . ?
Cl4 C11 1.7184(10) . ?
Cl1 C3 1.7223(11) . ?
C11 C12 1.3934(14) . ?
C11 C10 1.3934(14) . ?
O14 N13 1.2564(14) . ?
O15 N13 1.2536(13) . ?
N7 C12 1.3384(14) . ?
N7 C8 1.3449(14) . ?
N7 Ag1 2.2383(9) 4_666 ?
N1 C6 1.3372(14) . ?
N1 C2 1.3375(14) . ?
N13 O16 1.2440(13) . ?
C9 C8 1.3816(14) . ?
C9 C10 1.3930(14) . ?
C3 C2 1.3835(15) . ?
C3 C4 1.3956(14) . ?
C4 C5 1.3907(14) . ?
C4 C10 1.4809(14) . ?
C5 C6 1.3880(14) . ?
C12 H12 0.9500 . ?
C8 H8 0.9500 . ?
C2 H2 0.9500 . ?
C6 H6 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Ag1 N1 146.52(3) 4_465 . ?
N7 Ag1 O15 120.04(4) 4_465 . ?
N1 Ag1 O15 84.23(3) . . ?
N7 Ag1 O14 94.14(3) 4_465 . ?
N1 Ag1 O14 119.31(3) . . ?
O15 Ag1 O14 50.67(3) . . ?
C12 C11 C10 120.22(9) . . ?
C12 C11 Cl4 119.90(8) . . ?
C10 C11 Cl4 119.88(8) . . ?
N13 O14 Ag1 94.32(7) . . ?
N13 O15 Ag1 94.89(7) . . ?
C12 N7 C8 119.14(9) . . ?
C12 N7 Ag1 122.35(7) . 4_666 ?
C8 N7 Ag1 116.88(7) . 4_666 ?
C6 N1 C2 118.85(9) . . ?
C6 N1 Ag1 114.92(7) . . ?
C2 N1 Ag1 123.74(7) . . ?
O16 N13 O15 120.08(11) . . ?
O16 N13 O14 120.83(11) . . ?
O15 N13 O14 119.08(11) . . ?
C8 C9 C10 121.10(9) . . ?
C8 C9 Cl3 118.43(8) . . ?
C10 C9 Cl3 120.44(8) . . ?
C2 C3 C4 120.62(10) . . ?
C2 C3 Cl1 119.54(8) . . ?
C4 C3 Cl1 119.84(8) . . ?
C5 C4 C3 116.09(9) . . ?
C5 C4 C10 122.69(9) . . ?
C3 C4 C10 121.18(9) . . ?
C6 C5 C4 120.74(9) . . ?
C6 C5 Cl2 119.24(8) . . ?
C4 C5 Cl2 120.02(7) . . ?
C9 C10 C11 116.40(9) . . ?
C9 C10 C4 121.07(9) . . ?
C11 C10 C4 122.51(9) . . ?
N7 C12 C11 121.78(10) . . ?
N7 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
N7 C8 C9 121.29(9) . . ?
N7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
N1 C2 C3 121.95(10) . . ?
N1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
N1 C6 C5 121.73(10) . . ?
N1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?

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
N7 Ag1 O14 N13 -131.85(7) 4_465 . . . ?
N1 Ag1 O14 N13 46.76(9) . . . . ?
O15 Ag1 O14 N13 -5.73(7) . . . . ?
N7 Ag1 O15 N13 74.29(8) 4_465 . . . ?
N1 Ag1 O15 N13 -130.20(8) . . . . ?
O14 Ag1 O15 N13 5.75(7) . . . . ?
N7 Ag1 N1 C6 101.35(9) 4_465 . . . ?
O15 Ag1 N1 C6 -38.05(8) . . . . ?
O14 Ag1 N1 C6 -76.13(8) . . . . ?
N7 Ag1 N1 C2 -60.46(11) 4_465 . . . ?
O15 Ag1 N1 C2 160.14(9) . . . . ?
O14 Ag1 N1 C2 122.06(9) . . . . ?
Ag1 O15 N13 O16 168.46(10) . . . . ?
Ag1 O15 N13 O14 -10.30(12) . . . . ?
Ag1 O14 N13 O16 -168.50(10) . . . . ?
Ag1 O14 N13 O15 10.25(12) . . . . ?
C2 C3 C4 C5 -0.91(15) . . . . ?
Cl1 C3 C4 C5 179.66(8) . . . . ?
C2 C3 C4 C10 176.97(10) . . . . ?
Cl1 C3 C4 C10 -2.46(14) . . . . ?
C3 C4 C5 C6 0.97(15) . . . . ?
C10 C4 C5 C6 -176.87(10) . . . . ?
C3 C4 C5 Cl2 -178.99(8) . . . . ?
C10 C4 C5 Cl2 3.16(14) . . . . ?
C8 C9 C10 C11 -1.03(15) . . . . ?
Cl3 C9 C10 C11 176.90(8) . . . . ?
C8 C9 C10 C4 178.06(9) . . . . ?
Cl3 C9 C10 C4 -4.01(13) . . . . ?
C12 C11 C10 C9 -1.22(15) . . . . ?
Cl4 C11 C10 C9 179.46(8) . . . . ?
C12 C11 C10 C4 179.70(10) . . . . ?
Cl4 C11 C10 C4 0.38(14) . . . . ?
C5 C4 C10 C9 95.75(12) . . . . ?
C3 C4 C10 C9 -81.98(13) . . . . ?
C5 C4 C10 C11 -85.22(13) . . . . ?
C3 C4 C10 C11 97.05(13) . . . . ?
C8 N7 C12 C11 -0.34(16) . . . . ?
Ag1 N7 C12 C11 -165.31(8) 4_666 . . . ?
C10 C11 C12 N7 1.97(16) . . . . ?
Cl4 C11 C12 N7 -178.71(8) . . . . ?
C12 N7 C8 C9 -1.98(15) . . . . ?
Ag1 N7 C8 C9 163.80(8) 4_666 . . . ?
C10 C9 C8 N7 2.71(16) . . . . ?
Cl3 C9 C8 N7 -175.26(8) . . . . ?
C6 N1 C2 C3 0.17(16) . . . . ?
Ag1 N1 C2 C3 161.31(8) . . . . ?
C4 C3 C2 N1 0.36(17) . . . . ?
Cl1 C3 C2 N1 179.79(8) . . . . ?
C2 N1 C6 C5 -0.11(16) . . . . ?
Ag1 N1 C6 C5 -162.87(8) . . . . ?
C4 C5 C6 N1 -0.49(16) . . . . ?
Cl2 C5 C6 N1 179.48(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        36.14
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.080
####################################################################### 
# 
# 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_ma327
_database_code_depnum_ccdc_archive 'CCDC 1439678'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2017-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H12 Ag Cl12 N6, 2(C10 H4 Cl4 N2), B F4 '
_chemical_formula_sum            'C50 H20 Ag B Cl20 F4 N10'
_chemical_formula_weight         1664.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

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

_cell_length_a                   11.53665(13)
_cell_length_b                   7.59398(10)
_cell_length_c                   35.9275(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.6775(10)
_cell_angle_gamma                90.00
_cell_volume                     3132.14(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    17803
_cell_measurement_theta_min      3.7072
_cell_measurement_theta_max      76.2399

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2482
_exptl_crystal_size_mid          0.1221
_exptl_crystal_size_min          0.0287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1636
_exptl_absorpt_coefficient_mu    10.962
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.243
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       oscillation
_diffrn_detector_area_resol_mean 10.4508
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26631
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         3.85
_diffrn_reflns_theta_max         76.24
_reflns_number_total             6565
_reflns_number_gt                6178
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_structure_solution    'SIR_92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0295P)²+2.5575P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6565
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0681
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.0000 0.44363(3) 0.2500 0.01843(6) Uani 1 2 d S . .
Cl8 Cl 0.85574(5) 0.06647(8) 0.052536(14) 0.03302(12) Uani 1 1 d . . .
Cl2 Cl 0.48298(4) 0.82140(7) 0.099655(14) 0.02634(11) Uani 1 1 d . . .
Cl10 Cl 0.54106(4) 0.70524(7) 0.202672(14) 0.02617(11) Uani 1 1 d . . .
Cl7 Cl 0.53836(5) 0.39060(8) 0.130329(16) 0.03300(12) Uani 1 1 d . . .
Cl9 Cl 0.57622(4) 0.14356(7) 0.296325(16) 0.03177(12) Uani 1 1 d . . .
Cl4 Cl 0.25403(5) 0.56751(8) 0.145316(15) 0.03133(12) Uani 1 1 d . . .
Cl5 Cl 0.75865(6) -0.04280(7) 0.150632(16) 0.03635(13) Uani 1 1 d . . .
Cl3 Cl 0.17692(5) 1.11121(8) 0.047904(15) 0.03191(12) Uani 1 1 d . . .
Cl6 Cl 0.79399(5) 0.59865(7) 0.086989(13) 0.02721(11) Uani 1 1 d . . .
Cl1 Cl 0.04467(5) 0.66127(11) 0.042238(19) 0.04747(18) Uani 1 1 d . . .
F33 F 0.97663(11) 0.77327(18) 0.21840(3) 0.0274(3) Uani 1 1 d . . .
N25 N 0.80708(13) 0.4368(2) 0.25120(5) 0.0188(3) Uani 1 1 d . . .
F32 F 0.9049(2) 0.9812(3) 0.25476(5) 0.0803(8) Uani 1 1 d . . .
C29 C 0.62032(16) 0.5513(3) 0.22977(5) 0.0181(4) Uani 1 1 d . . .
N10 N 0.13385(17) 1.0503(3) 0.15506(6) 0.0338(5) Uani 1 1 d . . .
N13 N 0.95240(16) 0.3753(3) 0.17789(5) 0.0272(4) Uani 1 1 d . . .
C17 C 0.83589(17) 0.4449(3) 0.12120(5) 0.0214(4) Uani 1 1 d . . .
N22 N 0.51440(17) 0.1294(3) 0.03485(5) 0.0310(4) Uani 1 1 d . . .
C26 C 0.75625(16) 0.3142(3) 0.27067(5) 0.0199(4) Uani 1 1 d . . .
H26 H 0.8033 0.2311 0.2850 0.024 Uiso 1 1 calc R . .
C28 C 0.56460(15) 0.4260(3) 0.24998(5) 0.0178(4) Uani 1 1 d . . .
C5 C 0.38532(17) 0.7229(3) 0.06639(5) 0.0215(4) Uani 1 1 d . . .
C18 C 0.91880(18) 0.4885(3) 0.15051(6) 0.0247(4) Uani 1 1 d . . .
H18 H 0.9526 0.6026 0.1511 0.030 Uiso 1 1 calc R . .
N1 N 0.35565(18) 0.5452(3) 0.01150(5) 0.0290(4) Uani 1 1 d . . .
C19 C 0.69221(17) 0.2280(3) 0.08986(5) 0.0206(4) Uani 1 1 d . . .
C27 C 0.63583(17) 0.3056(3) 0.27044(5) 0.0200(4) Uani 1 1 d . . .
C6 C 0.42657(19) 0.6265(3) 0.03762(6) 0.0262(4) Uani 1 1 d . . .
H6 H 0.5083 0.6182 0.0365 0.031 Uiso 1 1 calc R . .
C7 C 0.21813(16) 0.8465(3) 0.09832(6) 0.0215(4) Uani 1 1 d . . .
C11 C 0.16959(19) 0.8857(3) 0.16176(6) 0.0293(5) Uani 1 1 d . . .
H11 H 0.1663 0.8380 0.1861 0.035 Uiso 1 1 calc R . .
C24 C 0.71462(18) 0.1298(3) 0.05868(6) 0.0233(4) Uani 1 1 d . . .
C20 C 0.57663(18) 0.2733(3) 0.09222(6) 0.0243(4) Uani 1 1 d . . .
C14 C 0.90445(19) 0.2153(3) 0.17695(6) 0.0265(4) Uani 1 1 d . . .
H14 H 0.9286 0.1338 0.1962 0.032 Uiso 1 1 calc R . .
C15 C 0.82043(18) 0.1641(3) 0.14871(6) 0.0237(4) Uani 1 1 d . . .
C4 C 0.26607(17) 0.7398(3) 0.06860(5) 0.0217(4) Uani 1 1 d . . .
C16 C 0.78436(16) 0.2780(3) 0.11974(5) 0.0199(4) Uani 1 1 d . . .
C23 C 0.6245(2) 0.0820(3) 0.03212(6) 0.0286(5) Uani 1 1 d . . .
H23 H 0.6418 0.0132 0.0113 0.034 Uiso 1 1 calc R . .
C8 C 0.17783(17) 1.0171(3) 0.09190(6) 0.0250(4) Uani 1 1 d . . .
C21 C 0.49137(19) 0.2242(3) 0.06448(6) 0.0283(5) Uani 1 1 d . . .
H21 H 0.4132 0.2592 0.0666 0.034 Uiso 1 1 calc R . .
C30 C 0.74107(17) 0.5537(3) 0.23093(5) 0.0205(4) Uani 1 1 d . . .
H30 H 0.7776 0.6403 0.2170 0.025 Uiso 1 1 calc R . .
C3 C 0.19418(18) 0.6531(3) 0.04124(6) 0.0281(5) Uani 1 1 d . . .
B31 B 1.0000 0.8780(5) 0.2500 0.0245(7) Uani 1 2 d S . .
C12 C 0.21151(17) 0.7816(3) 0.13433(6) 0.0247(4) Uani 1 1 d . . .
C9 C 0.13685(19) 1.1147(3) 0.12059(7) 0.0305(5) Uani 1 1 d . . .
H9 H 0.1100 1.2313 0.1155 0.037 Uiso 1 1 calc R . .
C2 C 0.2414(2) 0.5579(3) 0.01343(6) 0.0292(5) Uani 1 1 d . . .
H2 H 0.1902 0.4995 -0.0049 0.035 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N25 2.2309(15) . ?
Ag1 N25 2.2309(15) 2_755 ?
Cl8 C24 1.732(2) . ?
Cl2 C5 1.730(2) . ?
Cl10 C29 1.7245(19) . ?
Cl7 C20 1.727(2) . ?
Cl9 C27 1.726(2) . ?
Cl4 C12 1.732(2) . ?
Cl5 C15 1.730(2) . ?
Cl3 C8 1.734(2) . ?
Cl6 C17 1.729(2) . ?
Cl1 C3 1.730(2) . ?
F33 B31 1.391(2) . ?
N25 C26 1.335(3) . ?
N25 C30 1.337(3) . ?
F32 B31 1.373(3) . ?
C29 C30 1.390(3) . ?
C29 C28 1.392(3) . ?
N10 C11 1.331(3) . ?
N10 C9 1.335(3) . ?
N13 C14 1.334(3) . ?
N13 C18 1.335(3) . ?
C17 C18 1.391(3) . ?
C17 C16 1.399(3) . ?
N22 C23 1.333(3) . ?
N22 C21 1.333(3) . ?
C26 C27 1.390(3) . ?
C26 H26 0.9500 . ?
C28 C27 1.390(3) . ?
C28 C28 1.491(3) 2_655 ?
C5 C6 1.388(3) . ?
C5 C4 1.392(3) . ?
C18 H18 0.9500 . ?
N1 C2 1.330(3) . ?
N1 C6 1.334(3) . ?
C19 C20 1.388(3) . ?
C19 C24 1.391(3) . ?
C19 C16 1.484(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(3) . ?
C7 C12 1.394(3) . ?
C7 C4 1.490(3) . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C24 C23 1.388(3) . ?
C20 C21 1.381(3) . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C4 C3 1.388(3) . ?
C23 H23 0.9500 . ?
C8 C9 1.390(3) . ?
C21 H21 0.9500 . ?
C30 H30 0.9500 . ?
C3 C2 1.387(3) . ?
B31 F32 1.373(3) 2_755 ?
B31 F33 1.391(2) 2_755 ?
C9 H9 0.9500 . ?
C2 H2 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N25 Ag1 N25 177.35(9) . 2_755 ?
C26 N25 C30 119.49(16) . . ?
C26 N25 Ag1 121.14(13) . . ?
C30 N25 Ag1 119.32(13) . . ?
C30 C29 C28 120.41(18) . . ?
C30 C29 Cl10 118.83(15) . . ?
C28 C29 Cl10 120.75(14) . . ?
C11 N10 C9 118.4(2) . . ?
C14 N13 C18 118.60(18) . . ?
C18 C17 C16 120.15(19) . . ?
C18 C17 Cl6 120.02(17) . . ?
C16 C17 Cl6 119.81(15) . . ?
C23 N22 C21 118.11(19) . . ?
N25 C26 C27 121.34(18) . . ?
N25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C27 C28 C29 116.49(17) . . ?
C27 C28 C28 122.57(16) . 2_655 ?
C29 C28 C28 120.92(15) . 2_655 ?
C6 C5 C4 120.32(19) . . ?
C6 C5 Cl2 119.64(16) . . ?
C4 C5 Cl2 120.03(16) . . ?
N13 C18 C17 122.2(2) . . ?
N13 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C2 N1 C6 118.15(19) . . ?
C20 C19 C24 115.99(18) . . ?
C20 C19 C16 121.09(18) . . ?
C24 C19 C16 122.89(18) . . ?
C28 C27 C26 120.71(18) . . ?
C28 C27 Cl9 120.52(15) . . ?
C26 C27 Cl9 118.77(15) . . ?
N1 C6 C5 122.42(19) . . ?
N1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C8 C7 C12 115.86(19) . . ?
C8 C7 C4 122.05(19) . . ?
C12 C7 C4 122.1(2) . . ?
N10 C11 C12 122.0(2) . . ?
N10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C23 C24 C19 120.5(2) . . ?
C23 C24 Cl8 119.31(17) . . ?
C19 C24 Cl8 120.20(15) . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 Cl7 119.47(17) . . ?
C19 C20 Cl7 119.93(16) . . ?
N13 C14 C15 122.1(2) . . ?
N13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 Cl5 120.20(16) . . ?
C14 C15 Cl5 119.08(17) . . ?
C3 C4 C5 116.12(19) . . ?
C3 C4 C7 121.84(18) . . ?
C5 C4 C7 122.03(18) . . ?
C15 C16 C17 116.27(18) . . ?
C15 C16 C19 121.61(19) . . ?
C17 C16 C19 122.06(18) . . ?
N22 C23 C24 122.2(2) . . ?
N22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C7 C8 C9 120.5(2) . . ?
C7 C8 Cl3 120.52(16) . . ?
C9 C8 Cl3 119.00(19) . . ?
N22 C21 C20 122.6(2) . . ?
N22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
N25 C30 C29 121.55(18) . . ?
N25 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 Cl1 119.79(17) . . ?
C4 C3 Cl1 119.69(16) . . ?
F32 B31 F32 110.4(3) 2_755 . ?
F32 B31 F33 108.52(9) 2_755 . ?
F32 B31 F33 109.59(12) . . ?
F32 B31 F33 109.59(12) 2_755 2_755 ?
F32 B31 F33 108.52(9) . 2_755 ?
F33 B31 F33 110.2(3) . 2_755 ?
C11 C12 C7 120.8(2) . . ?
C11 C12 Cl4 118.93(18) . . ?
C7 C12 Cl4 120.22(17) . . ?
N10 C9 C8 122.3(2) . . ?
N10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
N1 C2 C3 122.5(2) . . ?
N1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?

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
N25 Ag1 N25 C26 36.74(15) 2_755 . . . ?
N25 Ag1 N25 C30 -140.74(15) 2_755 . . . ?
C30 N25 C26 C27 -0.2(3) . . . . ?
Ag1 N25 C26 C27 -177.69(15) . . . . ?
C30 C29 C28 C27 -0.7(3) . . . . ?
Cl10 C29 C28 C27 178.86(15) . . . . ?
C30 C29 C28 C28 177.85(19) . . . 2_655 ?
Cl10 C29 C28 C28 -2.6(3) . . . 2_655 ?
C14 N13 C18 C17 -0.1(3) . . . . ?
C16 C17 C18 N13 0.2(3) . . . . ?
Cl6 C17 C18 N13 178.83(16) . . . . ?
C29 C28 C27 C26 0.9(3) . . . . ?
C28 C28 C27 C26 -177.68(19) 2_655 . . . ?
C29 C28 C27 Cl9 -179.61(15) . . . . ?
C28 C28 C27 Cl9 1.8(3) 2_655 . . . ?
N25 C26 C27 C28 -0.4(3) . . . . ?
N25 C26 C27 Cl9 -179.95(15) . . . . ?
C2 N1 C6 C5 0.0(3) . . . . ?
C4 C5 C6 N1 -0.9(3) . . . . ?
Cl2 C5 C6 N1 178.91(17) . . . . ?
C9 N10 C11 C12 1.2(3) . . . . ?
C20 C19 C24 C23 -0.1(3) . . . . ?
C16 C19 C24 C23 178.0(2) . . . . ?
C20 C19 C24 Cl8 179.63(16) . . . . ?
C16 C19 C24 Cl8 -2.2(3) . . . . ?
C24 C19 C20 C21 -1.0(3) . . . . ?
C16 C19 C20 C21 -179.2(2) . . . . ?
C24 C19 C20 Cl7 178.44(16) . . . . ?
C16 C19 C20 Cl7 0.3(3) . . . . ?
C18 N13 C14 C15 -0.6(3) . . . . ?
N13 C14 C15 C16 1.1(3) . . . . ?
N13 C14 C15 Cl5 -177.47(17) . . . . ?
C6 C5 C4 C3 1.2(3) . . . . ?
Cl2 C5 C4 C3 -178.55(17) . . . . ?
C6 C5 C4 C7 -178.1(2) . . . . ?
Cl2 C5 C4 C7 2.1(3) . . . . ?
C8 C7 C4 C3 -80.3(3) . . . . ?
C12 C7 C4 C3 100.0(3) . . . . ?
C8 C7 C4 C5 99.0(2) . . . . ?
C12 C7 C4 C5 -80.7(3) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
Cl5 C15 C16 C17 177.66(15) . . . . ?
C14 C15 C16 C19 -178.18(19) . . . . ?
Cl5 C15 C16 C19 0.4(3) . . . . ?
C18 C17 C16 C15 0.3(3) . . . . ?
Cl6 C17 C16 C15 -178.34(15) . . . . ?
C18 C17 C16 C19 177.53(19) . . . . ?
Cl6 C17 C16 C19 -1.1(3) . . . . ?
C20 C19 C16 C15 94.5(3) . . . . ?
C24 C19 C16 C15 -83.5(3) . . . . ?
C20 C19 C16 C17 -82.6(3) . . . . ?
C24 C19 C16 C17 99.4(2) . . . . ?
C21 N22 C23 C24 -0.8(3) . . . . ?
C19 C24 C23 N22 1.1(3) . . . . ?
Cl8 C24 C23 N22 -178.68(18) . . . . ?
C12 C7 C8 C9 1.6(3) . . . . ?
C4 C7 C8 C9 -178.09(19) . . . . ?
C12 C7 C8 Cl3 -177.97(15) . . . . ?
C4 C7 C8 Cl3 2.3(3) . . . . ?
C23 N22 C21 C20 -0.4(3) . . . . ?
C19 C20 C21 N22 1.3(3) . . . . ?
Cl7 C20 C21 N22 -178.12(18) . . . . ?
C26 N25 C30 C29 0.4(3) . . . . ?
Ag1 N25 C30 C29 177.88(15) . . . . ?
C28 C29 C30 N25 0.1(3) . . . . ?
Cl10 C29 C30 N25 -179.47(16) . . . . ?
C5 C4 C3 C2 -0.8(3) . . . . ?
C7 C4 C3 C2 178.6(2) . . . . ?
C5 C4 C3 Cl1 178.32(17) . . . . ?
C7 C4 C3 Cl1 -2.4(3) . . . . ?
N10 C11 C12 C7 0.2(3) . . . . ?
N10 C11 C12 Cl4 -178.98(17) . . . . ?
C8 C7 C12 C11 -1.6(3) . . . . ?
C4 C7 C12 C11 178.11(19) . . . . ?
C8 C7 C12 Cl4 177.58(15) . . . . ?
C4 C7 C12 Cl4 -2.7(3) . . . . ?
C11 N10 C9 C8 -1.2(3) . . . . ?
C7 C8 C9 N10 -0.2(3) . . . . ?
Cl3 C8 C9 N10 179.33(17) . . . . ?
C6 N1 C2 C3 0.6(4) . . . . ?
C4 C3 C2 N1 -0.1(4) . . . . ?
Cl1 C3 C2 N1 -179.22(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        76.24
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_ma328
_database_code_depnum_ccdc_archive 'CCDC 1439679'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2017-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H14 Ag2 Cl8 F6 N4 O7 S2'
_chemical_formula_sum            'C24 H14 Ag2 Cl8 F6 N4 O7 S2'
_chemical_formula_weight         1147.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   '	P -1 '
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2195(2)
_cell_length_b                   12.5892(2)
_cell_length_c                   13.8909(2)
_cell_angle_alpha                88.310(2)
_cell_angle_beta                 78.533(2)
_cell_angle_gamma                61.721(2)
_cell_volume                     1839.10(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    32364
_cell_measurement_theta_min      3.2537
_cell_measurement_theta_max      76.2250

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.1896
_exptl_crystal_size_mid          0.1498
_exptl_crystal_size_min          0.0643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_absorpt_coefficient_mu    15.735
_exptl_absorpt_correction_T_min  0.131
_exptl_absorpt_correction_T_max  0.475
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39058
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         76.38
_reflns_number_total             7580
_reflns_number_gt                7368
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_structure_solution    'SIR_92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0289P)²+1.6128P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7580
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0528
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag -0.527166(12) 0.650165(14) 0.409763(11) 0.02392(4) Uani 1 1 d . . .
Ag2 Ag 0.546580(11) 0.045638(12) 0.137322(10) 0.02031(4) Uani 1 1 d . . .
Cl6 Cl 0.86933(4) -0.27702(4) 0.37919(3) 0.02230(9) Uani 1 1 d . . .
Cl4 Cl 0.13083(4) 0.43385(4) 0.39388(3) 0.02128(9) Uani 1 1 d . . .
S32 S 0.57581(4) 0.15582(4) -0.08856(3) 0.02043(9) Uani 1 1 d . . .
Cl1 Cl -0.07558(4) 0.54073(5) 0.12581(3) 0.02385(9) Uani 1 1 d . . .
Cl8 Cl 0.96925(4) -0.00614(4) 0.37335(4) 0.02616(10) Uani 1 1 d . . .
Cl7 Cl 1.18709(4) -0.43586(4) 0.16223(4) 0.02601(10) Uani 1 1 d . . .
Cl2 Cl -0.03214(4) 0.27147(4) 0.44319(3) 0.02514(10) Uani 1 1 d . . .
Cl3 Cl 0.02508(4) 0.23187(5) 0.10887(4) 0.03325(12) Uani 1 1 d . . .
S40 S -0.58507(5) 0.73628(5) 0.63627(4) 0.02652(10) Uani 1 1 d . . .
Cl5 Cl 1.08255(5) -0.10275(6) 0.08491(4) 0.04139(15) Uani 1 1 d . . .
F29 F 0.44359(17) 0.38204(14) -0.12315(13) 0.0501(4) Uani 1 1 d . . .
O41 O -0.5589(2) 0.8337(2) 0.65038(15) 0.0488(5) Uani 1 1 d . . .
F39 F -0.69062(17) 0.63498(15) 0.76288(10) 0.0438(4) Uani 1 1 d . . .
F30 F 0.43462(14) 0.34968(13) 0.03085(11) 0.0403(3) Uani 1 1 d . . .
F31 F 0.60160(15) 0.34606(14) -0.05772(11) 0.0406(3) Uani 1 1 d . . .
N22 N 1.29608(14) -0.30492(15) 0.35670(12) 0.0190(3) Uani 1 1 d . . .
O35 O 0.65338(14) 0.09944(14) -0.01686(10) 0.0270(3) Uani 1 1 d . . .
O33 O 0.46420(15) 0.14033(15) -0.07619(12) 0.0328(3) Uani 1 1 d . . .
O27 O -0.51825(14) 0.83998(13) 0.33972(11) 0.0259(3) Uani 1 1 d . . .
H27 H -0.5609 0.8552 0.2958 0.039 Uiso 1 1 calc R . .
O42 O -0.67515(16) 0.75914(17) 0.57510(12) 0.0355(4) Uani 1 1 d . . .
F38 F -0.77514(19) 0.82599(17) 0.78662(14) 0.0666(6) Uani 1 1 d . . .
N10 N 0.34288(14) 0.17852(15) 0.18017(12) 0.0200(3) Uani 1 1 d . . .
F37 F -0.5954(2) 0.7128(2) 0.82331(13) 0.0711(6) Uani 1 1 d . . .
O34 O 0.64686(15) 0.13650(15) -0.18836(10) 0.0300(3) Uani 1 1 d . . .
N13 N 0.74010(14) -0.07547(14) 0.16319(11) 0.0177(3) Uani 1 1 d . . .
C12 C 0.17321(17) 0.33500(17) 0.29338(13) 0.0172(3) Uani 1 1 d . . .
N1 N -0.31728(14) 0.55446(15) 0.36564(12) 0.0186(3) Uani 1 1 d . . .
C19 C 1.08233(17) -0.22530(17) 0.27339(13) 0.0168(3) Uani 1 1 d . . .
C17 C 0.86246(17) -0.19500(16) 0.27668(13) 0.0164(3) Uani 1 1 d . . .
C20 C 1.18620(17) -0.33966(17) 0.24839(14) 0.0187(4) Uani 1 1 d . . .
C2 C -0.26342(17) 0.57456(17) 0.27880(14) 0.0185(4) Uani 1 1 d . . .
H2 H -0.3147 0.6387 0.2436 0.022 Uiso 1 1 calc R . .
C4 C -0.05671(16) 0.40981(17) 0.28760(13) 0.0162(3) Uani 1 1 d . . .
C24 C 1.09172(17) -0.15144(17) 0.34022(13) 0.0175(3) Uani 1 1 d . . .
C15 C 0.95463(18) -0.11749(19) 0.14780(14) 0.0214(4) Uani 1 1 d . . .
C5 C -0.11658(17) 0.38997(17) 0.37729(13) 0.0174(3) Uani 1 1 d . . .
C21 C 1.29079(18) -0.37749(18) 0.29115(14) 0.0203(4) Uani 1 1 d . . .
H21 H 1.3602 -0.4566 0.2736 0.024 Uiso 1 1 calc R . .
C23 C 1.19858(17) -0.19329(17) 0.38030(13) 0.0187(4) Uani 1 1 d . . .
H23 H 1.2028 -0.1413 0.4259 0.022 Uiso 1 1 calc R . .
C16 C 0.96682(16) -0.18106(17) 0.23171(13) 0.0166(3) Uani 1 1 d . . .
C8 C 0.12788(17) 0.24883(18) 0.16775(14) 0.0208(4) Uani 1 1 d . . .
C6 C -0.24538(17) 0.46319(18) 0.41496(14) 0.0192(4) Uani 1 1 d . . .
H6 H -0.2833 0.4483 0.4768 0.023 Uiso 1 1 calc R . .
C14 C 0.84057(18) -0.06441(18) 0.11606(14) 0.0207(4) Uani 1 1 d . . .
H14 H 0.8337 -0.0191 0.0595 0.025 Uiso 1 1 calc R . .
C7 C 0.08170(16) 0.33202(17) 0.24860(13) 0.0164(3) Uani 1 1 d . . .
C9 C 0.25774(18) 0.17493(18) 0.13445(14) 0.0218(4) Uani 1 1 d . . .
H9 H 0.2869 0.1205 0.0779 0.026 Uiso 1 1 calc R . .
C11 C 0.30178(17) 0.25692(18) 0.25851(14) 0.0191(4) Uani 1 1 d . . .
H11 H 0.3620 0.2593 0.2912 0.023 Uiso 1 1 calc R . .
C3 C -0.13471(17) 0.50475(18) 0.23807(13) 0.0176(3) Uani 1 1 d . . .
C28 C 0.5099(2) 0.3178(2) -0.05741(16) 0.0276(4) Uani 1 1 d . . .
C18 C 0.75181(17) -0.14235(17) 0.24094(14) 0.0188(4) Uani 1 1 d . . .
H18 H 0.6822 -0.1540 0.2725 0.023 Uiso 1 1 calc R . .
C26 C -0.5503(2) 0.9503(2) 0.39200(18) 0.0319(5) Uani 1 1 d . . .
H26A H -0.5193 0.9976 0.3474 0.038 Uiso 1 1 calc R . .
H26B H -0.5060 0.9311 0.4476 0.038 Uiso 1 1 calc R . .
C36 C -0.6654(2) 0.7264(2) 0.75860(16) 0.0296(5) Uani 1 1 d . . .
O43 O -0.47544(19) 0.6179(2) 0.61523(16) 0.0623(7) Uani 1 1 d . . .
C25 C -0.6900(3) 1.0263(3) 0.4311(2) 0.0461(7) Uani 1 1 d . . .
H25A H -0.7354 1.0395 0.3774 0.069 Uiso 1 1 calc R . .
H25B H -0.7070 1.1044 0.4593 0.069 Uiso 1 1 calc R . .
H25C H -0.7192 0.9847 0.4823 0.069 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.2126(15) . ?
Ag1 N22 2.2315(15) 1_365 ?
Ag1 O42 2.5712(17) . ?
Ag2 N10 2.2074(15) . ?
Ag2 N13 2.2215(15) . ?
Ag2 O35 2.5277(14) . ?
Ag2 O33 2.5833(16) 2_655 ?
Cl6 C17 1.7261(18) . ?
Cl4 C12 1.7234(18) . ?
S32 O34 1.4409(15) . ?
S32 O33 1.4438(15) . ?
S32 O35 1.4458(15) . ?
S32 C28 1.831(2) . ?
Cl1 C3 1.7260(19) . ?
Cl8 C24 1.7261(19) . ?
Cl7 C20 1.7226(19) . ?
Cl2 C5 1.7218(19) . ?
Cl3 C8 1.7221(19) . ?
S40 O41 1.4342(19) . ?
S40 O42 1.4401(16) . ?
S40 O43 1.442(2) . ?
S40 C36 1.818(2) . ?
Cl5 C15 1.7214(19) . ?
F29 C28 1.332(3) . ?
F39 C36 1.322(3) . ?
F30 C28 1.319(3) . ?
F31 C28 1.326(3) . ?
N22 C23 1.337(2) . ?
N22 C21 1.340(3) . ?
N22 Ag1 2.2315(15) 1_745 ?
O33 Ag2 2.5833(16) 2_655 ?
O27 C26 1.429(3) . ?
O27 H27 0.8400 . ?
F38 C36 1.323(3) . ?
N10 C11 1.337(3) . ?
N10 C9 1.341(3) . ?
F37 C36 1.314(3) . ?
N13 C18 1.338(2) . ?
N13 C14 1.339(2) . ?
C12 C11 1.390(2) . ?
C12 C7 1.399(2) . ?
N1 C2 1.333(2) . ?
N1 C6 1.341(3) . ?
C19 C20 1.388(3) . ?
C19 C24 1.391(3) . ?
C19 C16 1.483(2) . ?
C17 C18 1.383(3) . ?
C17 C16 1.391(2) . ?
C20 C21 1.386(3) . ?
C2 C3 1.390(2) . ?
C2 H2 0.9500 . ?
C4 C5 1.394(3) . ?
C4 C3 1.394(3) . ?
C4 C7 1.487(2) . ?
C24 C23 1.383(3) . ?
C15 C16 1.387(3) . ?
C15 C14 1.388(3) . ?
C5 C6 1.388(3) . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C8 C9 1.390(3) . ?
C8 C7 1.391(3) . ?
C6 H6 0.9500 . ?
C14 H14 0.9500 . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
C18 H18 0.9500 . ?
C26 C25 1.497(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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 N22 143.05(6) . 1_365 ?
N1 Ag1 O42 130.76(5) . . ?
N22 Ag1 O42 86.13(5) 1_365 . ?
N10 Ag2 N13 155.37(6) . . ?
N10 Ag2 O35 111.38(5) . . ?
N13 Ag2 O35 87.04(5) . . ?
N10 Ag2 O33 101.29(6) . 2_655 ?
N13 Ag2 O33 89.70(6) . 2_655 ?
O35 Ag2 O33 102.94(5) . 2_655 ?
O34 S32 O33 115.19(10) . . ?
O34 S32 O35 114.20(9) . . ?
O33 S32 O35 114.30(10) . . ?
O34 S32 C28 104.34(10) . . ?
O33 S32 C28 103.24(10) . . ?
O35 S32 C28 103.56(9) . . ?
O41 S40 O42 115.46(11) . . ?
O41 S40 O43 115.49(15) . . ?
O42 S40 O43 113.34(14) . . ?
O41 S40 C36 103.12(11) . . ?
O42 S40 C36 104.52(10) . . ?
O43 S40 C36 102.70(12) . . ?
C23 N22 C21 118.98(16) . . ?
C23 N22 Ag1 117.50(13) . 1_745 ?
C21 N22 Ag1 122.73(13) . 1_745 ?
S32 O35 Ag2 115.83(8) . . ?
S32 O33 Ag2 126.80(9) . 2_655 ?
C26 O27 H27 109.5 . . ?
S40 O42 Ag1 101.53(9) . . ?
C11 N10 C9 119.07(16) . . ?
C11 N10 Ag2 119.66(12) . . ?
C9 N10 Ag2 120.99(13) . . ?
C18 N13 C14 118.82(16) . . ?
C18 N13 Ag2 118.63(12) . . ?
C14 N13 Ag2 121.09(13) . . ?
C11 C12 C7 120.75(17) . . ?
C11 C12 Cl4 117.83(14) . . ?
C7 C12 Cl4 121.42(14) . . ?
C2 N1 C6 119.02(16) . . ?
C2 N1 Ag1 118.28(12) . . ?
C6 N1 Ag1 121.70(12) . . ?
C20 C19 C24 116.36(16) . . ?
C20 C19 C16 123.12(17) . . ?
C24 C19 C16 120.52(16) . . ?
C18 C17 C16 120.71(17) . . ?
C18 C17 Cl6 119.22(14) . . ?
C16 C17 Cl6 120.07(14) . . ?
C21 C20 C19 120.78(18) . . ?
C21 C20 Cl7 119.16(15) . . ?
C19 C20 Cl7 120.06(14) . . ?
N1 C2 C3 122.14(17) . . ?
N1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C5 C4 C3 115.85(16) . . ?
C5 C4 C7 120.86(16) . . ?
C3 C4 C7 123.29(16) . . ?
C23 C24 C19 120.56(17) . . ?
C23 C24 Cl8 119.62(15) . . ?
C19 C24 Cl8 119.82(14) . . ?
C16 C15 C14 120.72(17) . . ?
C16 C15 Cl5 118.81(14) . . ?
C14 C15 Cl5 120.46(15) . . ?
C6 C5 C4 121.26(17) . . ?
C6 C5 Cl2 118.33(15) . . ?
C4 C5 Cl2 120.39(14) . . ?
N22 C21 C20 121.44(18) . . ?
N22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
N22 C23 C24 121.85(17) . . ?
N22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C15 C16 C17 116.20(16) . . ?
C15 C16 C19 121.29(16) . . ?
C17 C16 C19 122.42(16) . . ?
C9 C8 C7 120.88(17) . . ?
C9 C8 Cl3 118.44(15) . . ?
C7 C8 Cl3 120.64(14) . . ?
N1 C6 C5 121.23(17) . . ?
N1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
N13 C14 C15 121.59(18) . . ?
N13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C8 C7 C12 115.98(16) . . ?
C8 C7 C4 122.08(16) . . ?
C12 C7 C4 121.90(16) . . ?
N10 C9 C8 121.63(18) . . ?
N10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
N10 C11 C12 121.66(17) . . ?
N10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C2 C3 C4 120.48(17) . . ?
C2 C3 Cl1 117.86(15) . . ?
C4 C3 Cl1 121.66(14) . . ?
F30 C28 F31 108.29(18) . . ?
F30 C28 F29 108.88(19) . . ?
F31 C28 F29 107.68(19) . . ?
F30 C28 S32 110.62(15) . . ?
F31 C28 S32 110.97(16) . . ?
F29 C28 S32 110.31(15) . . ?
N13 C18 C17 121.79(17) . . ?
N13 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
O27 C26 C25 113.26(19) . . ?
O27 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
O27 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
F37 C36 F39 107.8(2) . . ?
F37 C36 F38 108.0(2) . . ?
F39 C36 F38 106.9(2) . . ?
F37 C36 S40 110.58(17) . . ?
F39 C36 S40 112.65(15) . . ?
F38 C36 S40 110.71(17) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
O34 S32 O35 Ag2 -153.39(9) . . . . ?
O33 S32 O35 Ag2 -17.75(13) . . . . ?
C28 S32 O35 Ag2 93.80(10) . . . . ?
N10 Ag2 O35 S32 -34.05(11) . . . . ?
N13 Ag2 O35 S32 162.76(10) . . . . ?
O33 Ag2 O35 S32 73.75(10) 2_655 . . . ?
O34 S32 O33 Ag2 52.95(15) . . . 2_655 ?
O35 S32 O33 Ag2 -82.24(13) . . . 2_655 ?
C28 S32 O33 Ag2 166.01(11) . . . 2_655 ?
O41 S40 O42 Ag1 99.91(12) . . . . ?
O43 S40 O42 Ag1 -36.53(13) . . . . ?
C36 S40 O42 Ag1 -147.57(9) . . . . ?
N1 Ag1 O42 S40 -3.19(13) . . . . ?
N22 Ag1 O42 S40 174.39(10) 1_365 . . . ?
N13 Ag2 N10 C11 29.0(2) . . . . ?
O35 Ag2 N10 C11 -107.09(15) . . . . ?
O33 Ag2 N10 C11 144.05(14) 2_655 . . . ?
N13 Ag2 N10 C9 -144.83(16) . . . . ?
O35 Ag2 N10 C9 79.03(16) . . . . ?
O33 Ag2 N10 C9 -29.83(16) 2_655 . . . ?
N10 Ag2 N13 C18 42.9(2) . . . . ?
O35 Ag2 N13 C18 -177.39(14) . . . . ?
O33 Ag2 N13 C18 -74.42(14) 2_655 . . . ?
N10 Ag2 N13 C14 -123.19(17) . . . . ?
O35 Ag2 N13 C14 16.56(15) . . . . ?
O33 Ag2 N13 C14 119.53(15) 2_655 . . . ?
N22 Ag1 N1 C2 48.17(19) 1_365 . . . ?
O42 Ag1 N1 C2 -135.84(13) . . . . ?
N22 Ag1 N1 C6 -120.27(15) 1_365 . . . ?
O42 Ag1 N1 C6 55.72(17) . . . . ?
C24 C19 C20 C21 2.0(3) . . . . ?
C16 C19 C20 C21 -178.60(17) . . . . ?
C24 C19 C20 Cl7 -177.20(14) . . . . ?
C16 C19 C20 Cl7 2.2(3) . . . . ?
C6 N1 C2 C3 -0.7(3) . . . . ?
Ag1 N1 C2 C3 -169.44(14) . . . . ?
C20 C19 C24 C23 -1.6(3) . . . . ?
C16 C19 C24 C23 178.98(17) . . . . ?
C20 C19 C24 Cl8 178.25(14) . . . . ?
C16 C19 C24 Cl8 -1.2(2) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?
C7 C4 C5 C6 179.07(17) . . . . ?
C3 C4 C5 Cl2 177.24(14) . . . . ?
C7 C4 C5 Cl2 -2.1(2) . . . . ?
C23 N22 C21 C20 -0.7(3) . . . . ?
Ag1 N22 C21 C20 -170.19(14) 1_745 . . . ?
C19 C20 C21 N22 -0.9(3) . . . . ?
Cl7 C20 C21 N22 178.30(14) . . . . ?
C21 N22 C23 C24 1.1(3) . . . . ?
Ag1 N22 C23 C24 171.14(14) 1_745 . . . ?
C19 C24 C23 N22 0.1(3) . . . . ?
Cl8 C24 C23 N22 -179.76(14) . . . . ?
C14 C15 C16 C17 4.4(3) . . . . ?
Cl5 C15 C16 C17 -176.98(15) . . . . ?
C14 C15 C16 C19 -172.42(18) . . . . ?
Cl5 C15 C16 C19 6.2(3) . . . . ?
C18 C17 C16 C15 -3.1(3) . . . . ?
Cl6 C17 C16 C15 177.79(15) . . . . ?
C18 C17 C16 C19 173.68(17) . . . . ?
Cl6 C17 C16 C19 -5.5(3) . . . . ?
C20 C19 C16 C15 -92.1(2) . . . . ?
C24 C19 C16 C15 87.3(2) . . . . ?
C20 C19 C16 C17 91.3(2) . . . . ?
C24 C19 C16 C17 -89.3(2) . . . . ?
C2 N1 C6 C5 0.1(3) . . . . ?
Ag1 N1 C6 C5 168.47(14) . . . . ?
C4 C5 C6 N1 1.1(3) . . . . ?
Cl2 C5 C6 N1 -177.78(14) . . . . ?
C18 N13 C14 C15 -2.0(3) . . . . ?
Ag2 N13 C14 C15 164.04(15) . . . . ?
C16 C15 C14 N13 -2.0(3) . . . . ?
Cl5 C15 C14 N13 179.40(16) . . . . ?
C9 C8 C7 C12 -0.6(3) . . . . ?
Cl3 C8 C7 C12 177.46(14) . . . . ?
C9 C8 C7 C4 -178.25(18) . . . . ?
Cl3 C8 C7 C4 -0.2(3) . . . . ?
C11 C12 C7 C8 -1.1(3) . . . . ?
Cl4 C12 C7 C8 179.63(15) . . . . ?
C11 C12 C7 C4 176.64(17) . . . . ?
Cl4 C12 C7 C4 -2.7(3) . . . . ?
C5 C4 C7 C8 108.8(2) . . . . ?
C3 C4 C7 C8 -70.5(3) . . . . ?
C5 C4 C7 C12 -68.8(2) . . . . ?
C3 C4 C7 C12 111.9(2) . . . . ?
C11 N10 C9 C8 -1.4(3) . . . . ?
Ag2 N10 C9 C8 172.53(15) . . . . ?
C7 C8 C9 N10 1.8(3) . . . . ?
Cl3 C8 C9 N10 -176.23(16) . . . . ?
C9 N10 C11 C12 -0.3(3) . . . . ?
Ag2 N10 C11 C12 -174.28(14) . . . . ?
C7 C12 C11 N10 1.5(3) . . . . ?
Cl4 C12 C11 N10 -179.12(15) . . . . ?
N1 C2 C3 C4 0.1(3) . . . . ?
N1 C2 C3 Cl1 -179.23(14) . . . . ?
C5 C4 C3 C2 1.0(3) . . . . ?
C7 C4 C3 C2 -179.66(17) . . . . ?
C5 C4 C3 Cl1 -179.68(14) . . . . ?
C7 C4 C3 Cl1 -0.4(3) . . . . ?
O34 S32 C28 F30 175.68(14) . . . . ?
O33 S32 C28 F30 54.92(17) . . . . ?
O35 S32 C28 F30 -64.53(16) . . . . ?
O34 S32 C28 F31 -64.10(17) . . . . ?
O33 S32 C28 F31 175.14(15) . . . . ?
O35 S32 C28 F31 55.69(17) . . . . ?
O34 S32 C28 F29 55.16(18) . . . . ?
O33 S32 C28 F29 -65.60(18) . . . . ?
O35 S32 C28 F29 174.95(16) . . . . ?
C14 N13 C18 C17 3.3(3) . . . . ?
Ag2 N13 C18 C17 -163.05(14) . . . . ?
C16 C17 C18 N13 -0.7(3) . . . . ?
Cl6 C17 C18 N13 178.41(14) . . . . ?
O41 S40 C36 F37 -55.1(2) . . . . ?
O42 S40 C36 F37 -176.17(18) . . . . ?
O43 S40 C36 F37 65.3(2) . . . . ?
O41 S40 C36 F39 -175.75(18) . . . . ?
O42 S40 C36 F39 63.2(2) . . . . ?
O43 S40 C36 F39 -55.4(2) . . . . ?
O41 S40 C36 F38 64.58(19) . . . . ?
O42 S40 C36 F38 -56.51(19) . . . . ?
O43 S40 C36 F38 -175.05(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        76.38
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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_vm829
_database_code_depnum_ccdc_archive 'CCDC 1439684'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2017-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H6 Ag Br2 I2 N3 O4'
_chemical_formula_sum            'C10 H6 Ag Br2 I2 N3 O4'
_chemical_formula_weight         753.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '	-C 2yc '

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

_cell_length_a                   21.9475(6)
_cell_length_b                   7.8051(2)
_cell_length_c                   19.9629(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.285(3)
_cell_angle_gamma                90.00
_cell_volume                     3265.25(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    15473
_cell_measurement_theta_min      4.1638
_cell_measurement_theta_max      76.2809

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.1407
_exptl_crystal_size_mid          0.0866
_exptl_crystal_size_min          0.0322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2736
_exptl_absorpt_coefficient_mu    45.733
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16811
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.22
_diffrn_reflns_theta_max         76.48
_reflns_number_total             3414
_reflns_number_gt                3400
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    'SIR_92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0192P)²+116.9254P] 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         3414
_refine_ls_number_parameters     214
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_restrained_S_all      1.217
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.81294(2) 0.62570(6) -0.03399(3) 0.02390(13) Uani 1 1 d . . .
I2 I 0.9385(4) 0.1460(5) 0.0392(4) 0.0202(3) Uani 0.556(5) 1 d PD . .
Br2B Br 0.9423(8) 0.1668(9) 0.0454(9) 0.0202(3) Uani 0.444(5) 1 d PD . .
Ag1 Ag 0.64468(2) 0.19623(8) 0.10977(3) 0.02418(14) Uani 1 1 d . . .
Br2 Br 0.8978(6) 0.7969(14) 0.1707(6) 0.0244(8) Uani 0.556(5) 1 d PD . .
I2B I 0.8963(4) 0.8026(11) 0.1832(4) 0.0244(8) Uani 0.444(5) 1 d PD . .
Br1 Br 0.91933(3) 0.27283(10) 0.23729(4) 0.02028(17) Uani 1 1 d . . .
N13 N 0.6584(3) 0.5748(9) 0.1593(4) 0.0265(14) Uani 1 1 d . . .
O16 O 0.6628(3) 0.4511(8) 0.2021(3) 0.0382(15) Uani 1 1 d . . .
O14 O 0.7035(3) 0.6799(8) 0.1720(4) 0.0371(15) Uani 1 1 d . . .
C10 C 0.9247(3) 0.4904(10) 0.1065(4) 0.0180(14) Uani 1 1 d . . .
O15 O 0.6139(3) 0.5867(9) 0.1063(4) 0.0422(16) Uani 1 1 d . . .
O17 O 0.6942(3) 0.0291(9) 0.2175(3) 0.0376(15) Uani 1 1 d D . .
C11 C 0.9479(3) 0.6491(8) 0.1335(4) 0.0205(15) Uani 1 1 d D . .
C3 C 0.8061(3) 0.4742(9) 0.0489(4) 0.0175(14) Uani 1 1 d . . .
N1 N 0.7381(3) 0.3109(8) 0.0989(3) 0.0189(13) Uani 1 1 d . . .
C4 C 0.8596(3) 0.4321(9) 0.1036(4) 0.0168(14) Uani 1 1 d . . .
C9 C 0.9654(3) 0.3890(4) 0.0817(3) 0.0160(14) Uani 1 1 d D . .
C8 C 1.0264(3) 0.4485(9) 0.0840(4) 0.0170(14) Uani 1 1 d . . .
H8 H 1.0539 0.3768 0.0676 0.020 Uiso 1 1 calc R . .
N7 N 1.0462(3) 0.6023(9) 0.1087(3) 0.0202(13) Uani 1 1 d . . .
C5 C 0.8501(3) 0.3286(10) 0.1572(4) 0.0198(15) Uani 1 1 d . . .
C12 C 1.0090(4) 0.7029(10) 0.1333(4) 0.0218(15) Uani 1 1 d . . .
H12 H 1.0239 0.8131 0.1509 0.026 Uiso 1 1 calc R . .
C2 C 0.7462(3) 0.4120(9) 0.0483(4) 0.0167(14) Uani 1 1 d . . .
H2 H 0.7100 0.4428 0.0105 0.020 Uiso 1 1 calc R . .
C6 C 0.7888(3) 0.2696(10) 0.1523(4) 0.0175(14) Uani 1 1 d . . .
H6 H 0.7832 0.1974 0.1883 0.021 Uiso 1 1 calc R . .
H17A H 0.713(5) -0.081(6) 0.215(6) 0.04(3) Uiso 1 1 d D . .
H17B H 0.726(6) 0.05(2) 0.261(5) 0.12(7) Uiso 1 1 d 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
I1 C3 2.074(7) . ?
I1 Ag1 3.2099(8) 7_655 ?
I2 C9 2.0898(10) . ?
I2 Ag1 3.236(8) 7_655 ?
Br2B C9 1.8900(10) . ?
Ag1 N7 2.277(6) 3_445 ?
Ag1 N1 2.305(6) . ?
Ag1 O17 2.474(7) . ?
Ag1 I1 3.2099(8) 7_655 ?
Ag1 I2 3.236(8) 7_655 ?
Br2 C11 1.8900(10) . ?
I2B C11 2.0900(10) . ?
Br1 C5 1.900(8) . ?
N13 O15 1.211(9) . ?
N13 O14 1.253(9) . ?
N13 O16 1.274(9) . ?
C10 C11 1.386(10) . ?
C10 C9 1.390(9) . ?
C10 C4 1.484(9) . ?
O17 H17A 0.9600(11) . ?
O17 H17B 0.9600(11) . ?
C11 C12 1.408(9) . ?
C3 C4 1.384(10) . ?
C3 C2 1.399(9) . ?
N1 C6 1.332(9) . ?
N1 C2 1.335(10) . ?
C4 C5 1.405(10) . ?
C9 C8 1.404(9) . ?
C8 N7 1.322(10) . ?
C8 H8 0.9500 . ?
N7 C12 1.327(10) . ?
N7 Ag1 2.277(6) 3 ?
C5 C6 1.396(10) . ?
C12 H12 0.9500 . ?
C2 H2 0.9500 . ?
C6 H6 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 I1 Ag1 91.67(19) . 7_655 ?
C9 I2 Ag1 92.3(3) . 7_655 ?
N7 Ag1 N1 173.0(2) 3_445 . ?
N7 Ag1 O17 90.5(2) 3_445 . ?
N1 Ag1 O17 96.5(2) . . ?
N7 Ag1 I1 98.68(17) 3_445 7_655 ?
N1 Ag1 I1 82.50(15) . 7_655 ?
O17 Ag1 I1 83.29(17) . 7_655 ?
N7 Ag1 I2 80.8(2) 3_445 7_655 ?
N1 Ag1 I2 92.3(2) . 7_655 ?
O17 Ag1 I2 169.13(18) . 7_655 ?
I1 Ag1 I2 91.62(9) 7_655 7_655 ?
O15 N13 O14 120.7(8) . . ?
O15 N13 O16 121.7(8) . . ?
O14 N13 O16 117.5(7) . . ?
C11 C10 C9 116.5(5) . . ?
C11 C10 C4 121.8(6) . . ?
C9 C10 C4 121.7(6) . . ?
Ag1 O17 H17A 120(7) . . ?
Ag1 O17 H17B 135(10) . . ?
H17A O17 H17B 91(10) . . ?
C10 C11 C12 120.4(5) . . ?
C10 C11 Br2 120.6(7) . . ?
C12 C11 Br2 119.0(7) . . ?
C10 C11 I2B 120.6(6) . . ?
C12 C11 I2B 118.8(6) . . ?
C4 C3 C2 119.9(7) . . ?
C4 C3 I1 121.3(5) . . ?
C2 C3 I1 118.8(5) . . ?
C6 N1 C2 118.7(6) . . ?
C6 N1 Ag1 112.7(5) . . ?
C2 N1 Ag1 128.5(5) . . ?
C3 C4 C5 117.1(6) . . ?
C3 C4 C10 122.6(7) . . ?
C5 C4 C10 120.4(6) . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 Br2B 122.1(7) . . ?
C8 C9 Br2B 117.4(7) . . ?
C10 C9 I2 121.8(5) . . ?
C8 C9 I2 117.7(5) . . ?
N7 C8 C9 121.2(6) . . ?
N7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 N7 C12 120.3(6) . . ?
C8 N7 Ag1 120.2(5) . 3 ?
C12 N7 Ag1 119.5(5) . 3 ?
C6 C5 C4 119.6(7) . . ?
C6 C5 Br1 119.7(6) . . ?
C4 C5 Br1 120.7(5) . . ?
N7 C12 C11 121.1(6) . . ?
N7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
N1 C2 C3 122.4(7) . . ?
N1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
N1 C6 C5 122.3(7) . . ?
N1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?

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
C9 C10 C11 C12 1.7(11) . . . . ?
C4 C10 C11 C12 -177.8(7) . . . . ?
C9 C10 C11 Br2 -178.7(7) . . . . ?
C4 C10 C11 Br2 1.8(11) . . . . ?
C9 C10 C11 I2B -172.8(6) . . . . ?
C4 C10 C11 I2B 7.7(10) . . . . ?
Ag1 I1 C3 C4 81.6(6) 7_655 . . . ?
Ag1 I1 C3 C2 -97.5(5) 7_655 . . . ?
O17 Ag1 N1 C6 -4.4(5) . . . . ?
I1 Ag1 N1 C6 -86.7(5) 7_655 . . . ?
I2 Ag1 N1 C6 -178.0(5) 7_655 . . . ?
O17 Ag1 N1 C2 177.1(6) . . . . ?
I1 Ag1 N1 C2 94.8(6) 7_655 . . . ?
I2 Ag1 N1 C2 3.4(6) 7_655 . . . ?
C2 C3 C4 C5 -0.8(10) . . . . ?
I1 C3 C4 C5 -179.9(5) . . . . ?
C2 C3 C4 C10 178.5(7) . . . . ?
I1 C3 C4 C10 -0.5(10) . . . . ?
C11 C10 C4 C3 85.1(9) . . . . ?
C9 C10 C4 C3 -94.4(9) . . . . ?
C11 C10 C4 C5 -95.6(9) . . . . ?
C9 C10 C4 C5 84.9(9) . . . . ?
C11 C10 C9 C8 -0.5(10) . . . . ?
C4 C10 C9 C8 179.0(7) . . . . ?
C11 C10 C9 Br2B 178.3(8) . . . . ?
C4 C10 C9 Br2B -2.2(12) . . . . ?
C11 C10 C9 I2 179.9(6) . . . . ?
C4 C10 C9 I2 -0.6(10) . . . . ?
Ag1 I2 C9 C10 79.3(6) 7_655 . . . ?
Ag1 I2 C9 C8 -100.3(6) 7_655 . . . ?
C10 C9 C8 N7 -1.1(11) . . . . ?
Br2B C9 C8 N7 -179.9(8) . . . . ?
I2 C9 C8 N7 178.6(6) . . . . ?
C9 C8 N7 C12 1.3(11) . . . . ?
C9 C8 N7 Ag1 -178.8(5) . . . 3 ?
C3 C4 C5 C6 1.7(10) . . . . ?
C10 C4 C5 C6 -177.6(7) . . . . ?
C3 C4 C5 Br1 -176.7(5) . . . . ?
C10 C4 C5 Br1 4.0(10) . . . . ?
C8 N7 C12 C11 -0.1(11) . . . . ?
Ag1 N7 C12 C11 -179.9(5) 3 . . . ?
C10 C11 C12 N7 -1.5(12) . . . . ?
Br2 C11 C12 N7 178.9(7) . . . . ?
I2B C11 C12 N7 173.1(6) . . . . ?
C6 N1 C2 C3 0.8(11) . . . . ?
Ag1 N1 C2 C3 179.3(5) . . . . ?
C4 C3 C2 N1 -0.5(11) . . . . ?
I1 C3 C2 N1 178.6(5) . . . . ?
C2 N1 C6 C5 0.2(11) . . . . ?
Ag1 N1 C6 C5 -178.5(6) . . . . ?
C4 C5 C6 N1 -1.5(11) . . . . ?
Br1 C5 C6 N1 177.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        76.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.774
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.208
####################################################################### 
# 
# 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_ma298
_database_code_depnum_ccdc_archive 'CCDC 1439677'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2017-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H4 Ag Br4 N3 O3'
_chemical_formula_sum            'C10 H4 Ag Br4 N3 O3'
_chemical_formula_weight         641.67

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   '	P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   7.40984(6)
_cell_length_b                   12.03342(9)
_cell_length_c                   16.56423(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4891(7)
_cell_angle_gamma                90.00
_cell_volume                     1472.43(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    19958
_cell_measurement_theta_min      3.2295
_cell_measurement_theta_max      37.5908

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2800
_exptl_crystal_size_mid          0.1928
_exptl_crystal_size_min          0.1145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    12.201
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.120
_exptl_absorpt_correction_T_max  0.310
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       oscillations
_diffrn_detector_area_resol_mean 10.4508
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34417
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         36.15
_reflns_number_total             7057
_reflns_number_gt                6166
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;

_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;

_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;

_computing_structure_solution    'SIR_92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0322P)²+0.5243P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7057
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0578
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.324372(18) 0.428034(12) 0.277140(8) 0.01597(3) Uani 1 1 d . . .
Br4 Br 0.95811(2) 0.454646(14) 0.620196(11) 0.01499(4) Uani 1 1 d . . .
Br1 Br 1.02087(2) 0.248080(14) 0.402622(10) 0.01231(3) Uani 1 1 d . . .
Br3 Br 0.73824(2) 0.021544(14) 0.514092(11) 0.01548(4) Uani 1 1 d . . .
Br2 Br 0.47389(3) 0.300923(19) 0.622634(12) 0.02121(4) Uani 1 1 d . . .
C9 C 0.8741(2) 0.11786(13) 0.58383(10) 0.0109(2) Uani 1 1 d . . .
N7 N 1.08983(19) 0.13996(12) 0.69748(9) 0.0120(2) Uani 1 1 d . . .
C8 C 0.9915(2) 0.07456(14) 0.64581(10) 0.0126(3) Uani 1 1 d . . .
H8 H 1.0019 -0.0038 0.6515 0.015 Uiso 1 1 calc R . .
C2 C 0.6783(2) 0.34871(14) 0.37019(10) 0.0125(3) Uani 1 1 d . . .
H2 H 0.7179 0.3575 0.3174 0.015 Uiso 1 1 calc R . .
N1 N 0.5139(2) 0.38598(12) 0.38526(9) 0.0140(2) Uani 1 1 d . . .
C5 C 0.5647(2) 0.32020(14) 0.52087(10) 0.0119(3) Uani 1 1 d . . .
C3 C 0.7919(2) 0.29773(13) 0.42927(10) 0.0103(2) Uani 1 1 d . . .
C12 C 1.0733(2) 0.25062(13) 0.69021(10) 0.0112(3) Uani 1 1 d . . .
H12 H 1.1400 0.2973 0.7280 0.013 Uiso 1 1 calc R . .
C10 C 0.8584(2) 0.23249(13) 0.57313(10) 0.0098(2) Uani 1 1 d . . .
C11 C 0.9612(2) 0.29822(13) 0.62881(10) 0.0105(2) Uani 1 1 d . . .
C4 C 0.7379(2) 0.28262(13) 0.50733(10) 0.0096(2) Uani 1 1 d . . .
C6 C 0.4576(2) 0.37145(14) 0.45945(11) 0.0137(3) Uani 1 1 d . . .
H6 H 0.3406 0.3971 0.4703 0.016 Uiso 1 1 calc R . .
O15 O 0.3722(2) 0.59430(15) 0.19395(10) 0.0263(3) Uani 1 1 d . . .
N13 N 0.5416(2) 0.58697(14) 0.19265(10) 0.0171(3) Uani 1 1 d . . .
O14 O 0.6193(3) 0.49945(16) 0.21638(12) 0.0337(4) Uani 1 1 d . . .
O16 O 0.6303(2) 0.66706(14) 0.16873(11) 0.0275(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 N1 2.2455(15) . ?
Ag1 N7 2.2521(14) 4_465 ?
Ag1 O15 2.4706(16) . ?
Br4 C11 1.8877(16) . ?
Br1 C3 1.8835(16) . ?
Br3 C9 1.8734(16) . ?
Br2 C5 1.8776(17) . ?
C9 C8 1.393(2) . ?
C9 C10 1.394(2) . ?
N7 C8 1.336(2) . ?
N7 C12 1.342(2) . ?
N7 Ag1 2.2521(14) 4_666 ?
C8 H8 0.9500 . ?
C2 N1 1.340(2) . ?
C2 C3 1.383(2) . ?
C2 H2 0.9500 . ?
N1 C6 1.340(2) . ?
C5 C6 1.385(2) . ?
C5 C4 1.396(2) . ?
C3 C4 1.395(2) . ?
C12 C11 1.386(2) . ?
C12 H12 0.9500 . ?
C10 C11 1.395(2) . ?
C10 C4 1.482(2) . ?
C6 H6 0.9500 . ?
O15 N13 1.260(2) . ?
N13 O16 1.248(2) . ?
N13 O14 1.249(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
N1 Ag1 N7 142.30(5) . 4_465 ?
N1 Ag1 O15 121.28(5) . . ?
N7 Ag1 O15 96.05(5) 4_465 . ?
C8 C9 C10 120.30(15) . . ?
C8 C9 Br3 119.82(12) . . ?
C10 C9 Br3 119.87(12) . . ?
C8 N7 C12 119.07(14) . . ?
C8 N7 Ag1 121.23(11) . 4_666 ?
C12 N7 Ag1 118.28(11) . 4_666 ?
N7 C8 C9 121.96(15) . . ?
N7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
N1 C2 C3 121.92(16) . . ?
N1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C2 N1 C6 118.70(15) . . ?
C2 N1 Ag1 116.60(12) . . ?
C6 N1 Ag1 122.73(11) . . ?
C6 C5 C4 120.51(15) . . ?
C6 C5 Br2 119.30(12) . . ?
C4 C5 Br2 120.20(12) . . ?
C2 C3 C4 120.70(15) . . ?
C2 C3 Br1 118.99(12) . . ?
C4 C3 Br1 120.31(12) . . ?
N7 C12 C11 121.41(15) . . ?
N7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C9 C10 C11 116.17(15) . . ?
C9 C10 C4 122.39(14) . . ?
C11 C10 C4 121.44(14) . . ?
C12 C11 C10 121.05(15) . . ?
C12 C11 Br4 118.07(12) . . ?
C10 C11 Br4 120.84(12) . . ?
C3 C4 C5 116.15(14) . . ?
C3 C4 C10 122.32(14) . . ?
C5 C4 C10 121.50(14) . . ?
N1 C6 C5 122.01(15) . . ?
N1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
N13 O15 Ag1 98.02(12) . . ?
O16 N13 O14 120.66(19) . . ?
O16 N13 O15 120.07(17) . . ?
O14 N13 O15 119.26(18) . . ?

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
C12 N7 C8 C9 0.9(3) . . . . ?
Ag1 N7 C8 C9 -165.22(13) 4_666 . . . ?
C10 C9 C8 N7 1.1(3) . . . . ?
Br3 C9 C8 N7 -179.35(13) . . . . ?
C3 C2 N1 C6 -1.2(3) . . . . ?
C3 C2 N1 Ag1 -165.68(13) . . . . ?
N7 Ag1 N1 C2 99.06(14) 4_465 . . . ?
O15 Ag1 N1 C2 -71.88(14) . . . . ?
N7 Ag1 N1 C6 -64.76(17) 4_465 . . . ?
O15 Ag1 N1 C6 124.30(14) . . . . ?
N1 C2 C3 C4 0.4(3) . . . . ?
N1 C2 C3 Br1 -179.92(13) . . . . ?
C8 N7 C12 C11 -2.1(2) . . . . ?
Ag1 N7 C12 C11 164.46(12) 4_666 . . . ?
C8 C9 C10 C11 -1.9(2) . . . . ?
Br3 C9 C10 C11 178.57(12) . . . . ?
C8 C9 C10 C4 178.96(15) . . . . ?
Br3 C9 C10 C4 -0.6(2) . . . . ?
N7 C12 C11 C10 1.2(2) . . . . ?
N7 C12 C11 Br4 -176.45(12) . . . . ?
C9 C10 C11 C12 0.8(2) . . . . ?
C4 C10 C11 C12 179.92(15) . . . . ?
C9 C10 C11 Br4 178.40(12) . . . . ?
C4 C10 C11 Br4 -2.5(2) . . . . ?
C2 C3 C4 C5 0.9(2) . . . . ?
Br1 C3 C4 C5 -178.80(12) . . . . ?
C2 C3 C4 C10 -177.51(15) . . . . ?
Br1 C3 C4 C10 2.8(2) . . . . ?
C6 C5 C4 C3 -1.4(2) . . . . ?
Br2 C5 C4 C3 178.25(12) . . . . ?
C6 C5 C4 C10 177.00(15) . . . . ?
Br2 C5 C4 C10 -3.4(2) . . . . ?
C9 C10 C4 C3 -84.6(2) . . . . ?
C11 C10 C4 C3 96.28(19) . . . . ?
C9 C10 C4 C5 97.1(2) . . . . ?
C11 C10 C4 C5 -82.0(2) . . . . ?
C2 N1 C6 C5 0.6(3) . . . . ?
Ag1 N1 C6 C5 164.13(13) . . . . ?
C4 C5 C6 N1 0.7(3) . . . . ?
Br2 C5 C6 N1 -178.96(13) . . . . ?
N1 Ag1 O15 N13 41.26(14) . . . . ?
N7 Ag1 O15 N13 -133.18(12) 4_465 . . . ?
Ag1 O15 N13 O16 -166.84(15) . . . . ?
Ag1 O15 N13 O14 12.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        36.15
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.371
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.164
####################################################################### 
# 
# 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_vm858
_database_code_depnum_ccdc_archive 'CCDC 1439686'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2017-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H6 Ag Cl2 I2 N3 O4'
_chemical_formula_sum            'C10 H6 Ag Cl2 I2 N3 O4'
_chemical_formula_weight         664.75

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '	-P 1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.04040(10)
_cell_length_b                   11.1885(2)
_cell_length_c                   11.46640(10)
_cell_angle_alpha                69.9870(10)
_cell_angle_beta                 76.9540(10)
_cell_angle_gamma                75.0360(10)
_cell_volume                     810.46(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    35621
_cell_measurement_theta_min      3.0237
_cell_measurement_theta_max      37.5179

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2699
_exptl_crystal_size_mid          0.1472
_exptl_crystal_size_min          0.0467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_absorpt_coefficient_mu    5.397
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\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       'omaga scans'
_diffrn_detector_area_resol_mean 10.4508
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            63993
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         37.16
_reflns_number_total             8288
_reflns_number_gt                7437
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SIR_92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0109P)²+2.1281P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8288
_refine_ls_number_parameters     213
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0602
_refine_ls_wR_factor_gt          0.0582
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.233
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.27357(3) 0.526654(18) 0.151702(18) 0.01955(4) Uani 0.9562(9) 1 d PD . .
I1 I -0.27094(3) 0.42660(2) 0.36026(2) 0.02084(5) Uani 0.8677(9) 1 d PD . .
Ag1 Ag 0.15123(4) 0.24981(2) 0.810633(17) 0.02876(5) Uani 1 1 d D . .
Cl1 Cl 0.5328(2) 0.13398(11) 0.35385(11) 0.02173(16) Uani 0.8677(9) 1 d PD . .
Cl2 Cl 0.05623(19) 0.02606(9) 0.34547(8) 0.02663(16) Uani 0.9562(9) 1 d PD . .
C10 C 0.1536(3) 0.2631(2) 0.24142(18) 0.0149(3) Uani 1 1 d . . .
C9 C 0.2035(3) 0.3640(2) 0.13520(19) 0.0157(3) Uani 1 1 d D . .
N13 N 0.6276(3) 0.1917(2) 0.8140(2) 0.0249(4) Uani 1 1 d . . .
O16 O 0.7660(4) 0.1912(3) 0.8639(3) 0.0485(7) Uani 1 1 d D . .
C4 C 0.1516(3) 0.26676(18) 0.37017(17) 0.0152(3) Uani 1 1 d D . .
N7 N 0.1612(3) 0.2540(2) -0.00060(17) 0.0191(3) Uani 1 1 d . . .
N1 N 0.1528(3) 0.26185(18) 0.61569(17) 0.0198(3) Uani 1 1 d D . .
C3 C -0.0163(3) 0.3245(2) 0.43805(18) 0.0161(3) Uani 1 1 d D . .
C11 C 0.1111(4) 0.1590(2) 0.21992(18) 0.0179(4) Uani 1 1 d D . .
C C 0.3147(4) 0.2073(2) 0.5519(2) 0.0196(4) Uani 1 1 d D . .
H6 H 0.4309 0.1671 0.5903 0.024 Uiso 1 1 calc R . .
O14 O 0.5670(4) 0.0924(3) 0.8338(4) 0.0553(8) Uani 1 1 d . . .
C2 C -0.0108(4) 0.3204(2) 0.56013(19) 0.0180(4) Uani 1 1 d D . .
H2 H -0.1256 0.3599 0.6055 0.022 Uiso 1 1 calc R . .
O15 O 0.5487(4) 0.2944(3) 0.7425(4) 0.0638(10) Uani 1 1 d . . .
C5 C 0.3167(3) 0.20801(19) 0.43059(18) 0.0170(3) Uani 1 1 d D . .
C12 C 0.1153(4) 0.1560(2) 0.0995(2) 0.0201(4) Uani 1 1 d . . .
H12 H 0.0850 0.0832 0.0882 0.024 Uiso 1 1 calc R . .
C8 C 0.2052(4) 0.3563(2) 0.01652(19) 0.0185(4) Uani 1 1 d . . .
H8 H 0.2385 0.4257 -0.0550 0.022 Uiso 1 1 calc R . .
I1B I 0.5600(4) 0.1276(2) 0.3291(2) 0.02173(16) Uani 0.1323(9) 1 d PD . .
I2B I 0.0708(14) -0.0020(5) 0.3633(5) 0.02663(16) Uani 0.0438(9) 1 d PD . .
Cl1B Cl -0.2352(8) 0.4122(4) 0.3738(7) 0.02084(5) Uani 0.1323(9) 1 d PD . .
Cl2B Cl 0.251(3) 0.5029(13) 0.1500(18) 0.01955(4) Uani 0.0438(9) 1 d PD . .
O17 O 0.7627(4) 0.0181(3) 1.1096(3) 0.0450(6) Uani 1 1 d D . .
H17A H 0.7759 0.0792 1.0271 0.067 Uiso 1 1 d RD . .
H17B H 0.6475 -0.0195 1.1265 0.067 Uiso 1 1 d RD . .


_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
I2 C9 2.082(2) . ?
I1 C3 2.069(2) . ?
Ag1 N1 2.1905(18) . ?
Ag1 N7 2.1979(18) 1_556 ?
Cl1 C5 1.738(2) . ?
Cl2 C11 1.736(2) . ?
C10 C11 1.385(3) . ?
C10 C9 1.397(3) . ?
C10 C4 1.488(3) . ?
C9 C8 1.390(3) . ?
C9 Cl2B 1.741(5) . ?
N13 O14 1.224(3) . ?
N13 O16 1.234(3) . ?
N13 O15 1.238(4) . ?
C4 C5 1.386(3) . ?
C4 C3 1.398(3) . ?
N7 C12 1.333(3) . ?
N7 C8 1.345(3) . ?
N7 Ag1 2.1979(18) 1_554 ?
N1 C 1.333(3) . ?
N1 C2 1.348(3) . ?
C3 C2 1.394(3) . ?
C3 Cl1B 1.766(4) . ?
C11 C12 1.386(3) . ?
C11 I2B 2.013(4) . ?
C C5 1.385(3) . ?
C H6 0.9500 . ?
C2 H2 0.9500 . ?
C5 I1B 2.030(3) . ?
C12 H12 0.9500 . ?
C8 H8 0.9500 . ?
I2B I2B 3.081(14) 2_556 ?
O17 H17A 0.9601 . ?
O17 H17B 0.9601 . ?

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 N7 174.74(7) . 1_556 ?
C11 C10 C9 116.39(17) . . ?
C11 C10 C4 122.19(18) . . ?
C9 C10 C4 121.40(18) . . ?
C8 C9 C10 119.57(19) . . ?
C8 C9 Cl2B 119.6(7) . . ?
C10 C9 Cl2B 120.8(7) . . ?
C8 C9 I2 119.37(16) . . ?
C10 C9 I2 121.06(14) . . ?
Cl2B C9 I2 2.5(7) . . ?
O14 N13 O16 121.2(3) . . ?
O14 N13 O15 119.3(3) . . ?
O16 N13 O15 119.5(3) . . ?
C5 C4 C3 116.58(17) . . ?
C5 C4 C10 120.84(18) . . ?
C3 C4 C10 122.55(19) . . ?
C12 N7 C8 119.02(18) . . ?
C12 N7 Ag1 119.77(15) . 1_554 ?
C8 N7 Ag1 121.16(15) . 1_554 ?
C N1 C2 119.19(19) . . ?
C N1 Ag1 120.00(16) . . ?
C2 N1 Ag1 120.77(15) . . ?
C2 C3 C4 119.69(19) . . ?
C2 C3 Cl1B 117.1(3) . . ?
C4 C3 Cl1B 123.1(3) . . ?
C2 C3 I1 117.95(16) . . ?
C4 C3 I1 122.27(14) . . ?
Cl1B C3 I1 0.8(3) . . ?
C10 C11 C12 121.71(19) . . ?
C10 C11 Cl2 119.94(15) . . ?
C12 C11 Cl2 118.33(17) . . ?
C10 C11 I2B 120.2(3) . . ?
C12 C11 I2B 117.7(3) . . ?
Cl2 C11 I2B 4.6(3) . . ?
N1 C C5 121.2(2) . . ?
N1 C H6 119.4 . . ?
C5 C H6 119.4 . . ?
N1 C2 C3 121.9(2) . . ?
N1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C C5 C4 121.44(19) . . ?
C C5 Cl1 118.53(18) . . ?
C4 C5 Cl1 120.03(16) . . ?
C C5 I1B 122.69(19) . . ?
C4 C5 I1B 115.86(17) . . ?
Cl1 C5 I1B 4.24(13) . . ?
N7 C12 C11 121.0(2) . . ?
N7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
N7 C8 C9 122.3(2) . . ?
N7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C11 I2B I2B 122.6(4) . 2_556 ?
H17A O17 H17B 111.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C10 C9 C8 0.9(3) . . . . ?
C4 C10 C9 C8 179.5(2) . . . . ?
C11 C10 C9 Cl2B 177.6(9) . . . . ?
C4 C10 C9 Cl2B -3.9(9) . . . . ?
C11 C10 C9 I2 -179.53(17) . . . . ?
C4 C10 C9 I2 -1.0(3) . . . . ?
C11 C10 C4 C5 84.3(3) . . . . ?
C9 C10 C4 C5 -94.2(3) . . . . ?
C11 C10 C4 C3 -93.4(3) . . . . ?
C9 C10 C4 C3 88.1(3) . . . . ?
N7 Ag1 N1 C 87.3(9) 1_556 . . . ?
N7 Ag1 N1 C2 -94.8(9) 1_556 . . . ?
C5 C4 C3 C2 -0.2(3) . . . . ?
C10 C4 C3 C2 177.58(19) . . . . ?
C5 C4 C3 Cl1B 176.1(2) . . . . ?
C10 C4 C3 Cl1B -6.1(3) . . . . ?
C5 C4 C3 I1 176.18(14) . . . . ?
C10 C4 C3 I1 -6.1(3) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C4 C10 C11 C12 -179.4(2) . . . . ?
C9 C10 C11 Cl2 177.66(18) . . . . ?
C4 C10 C11 Cl2 -0.9(3) . . . . ?
C9 C10 C11 I2B 172.3(4) . . . . ?
C4 C10 C11 I2B -6.2(4) . . . . ?
C2 N1 C C5 -1.0(3) . . . . ?
Ag1 N1 C C5 176.88(15) . . . . ?
C N1 C2 C3 0.6(3) . . . . ?
Ag1 N1 C2 C3 -177.26(15) . . . . ?
C4 C3 C2 N1 0.0(3) . . . . ?
Cl1B C3 C2 N1 -176.5(2) . . . . ?
I1 C3 C2 N1 -176.52(15) . . . . ?
N1 C C5 C4 0.8(3) . . . . ?
N1 C C5 Cl1 -179.59(16) . . . . ?
N1 C C5 I1B 179.48(17) . . . . ?
C3 C4 C5 C -0.2(3) . . . . ?
C10 C4 C5 C -178.00(19) . . . . ?
C3 C4 C5 Cl1 -179.80(15) . . . . ?
C10 C4 C5 Cl1 2.4(3) . . . . ?
C3 C4 C5 I1B -178.96(16) . . . . ?
C10 C4 C5 I1B 3.2(3) . . . . ?
C8 N7 C12 C11 0.5(4) . . . . ?
Ag1 N7 C12 C11 -176.89(18) 1_554 . . . ?
C10 C11 C12 N7 0.1(4) . . . . ?
Cl2 C11 C12 N7 -178.4(2) . . . . ?
I2B C11 C12 N7 -173.2(4) . . . . ?
C12 N7 C8 C9 -0.3(4) . . . . ?
Ag1 N7 C8 C9 176.98(17) 1_554 . . . ?
C10 C9 C8 N7 -0.4(4) . . . . ?
Cl2B C9 C8 N7 -177.1(8) . . . . ?
I2 C9 C8 N7 -179.93(18) . . . . ?
C10 C11 I2B I2B 25.8(8) . . . 2_556 ?
C12 C11 I2B I2B -160.8(5) . . . 2_556 ?
Cl2 C11 I2B I2B -62(3) . . . 2_556 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        37.16
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.476
_refine_diff_density_min         -1.719
_refine_diff_density_rms         0.136

# start Validation Reply Form
_vrf_PLAT780_vm858               
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do ! 
RESPONSE: The choice of atom position is made in order to
introduced restrains on water molecule hydrogen atoms positions,
relative to oxygen atom acceptors.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_vm845a
_database_code_depnum_ccdc_archive 'CCDC 1439682'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2017-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H12 Ag Cl12 N7 O3'
_chemical_formula_weight         1051.74

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   '	P 21/c '
_symmetry_space_group_name_Hall  '	-P 2ybc '

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

_cell_length_a                   13.8267(1)
_cell_length_b                   11.6089(1)
_cell_length_c                   25.4608(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.841(1)
_cell_angle_gamma                90.00
_cell_volume                     3911.51(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    49657
_cell_measurement_theta_min      2.9411
_cell_measurement_theta_max      35.0063

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2955
_exptl_crystal_size_mid          0.2491
_exptl_crystal_size_min          0.1332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\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       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4508
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            94329
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         34.16
_reflns_number_total             16052
_reflns_number_gt                14379
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    'SIR_92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0213P)²+3.1144P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16052
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0657
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.964592(7) 0.022917(8) 0.262280(4) 0.01840(2) Uani 1 1 d . . .
Cl5 Cl 1.08162(2) -0.05431(3) 0.065181(14) 0.02436(6) Uani 1 1 d . . .
Cl9 Cl 0.70322(3) 0.41774(3) 0.273035(18) 0.03026(8) Uani 1 1 d . . .
Cl1 Cl 1.39435(2) -0.01662(3) 0.371069(16) 0.02651(7) Uani 1 1 d . . .
Cl6 Cl 0.75020(3) -0.28302(3) 0.082900(15) 0.02898(7) Uani 1 1 d . . .
Cl4 Cl 1.32450(3) -0.38716(3) 0.364220(16) 0.03048(7) Uani 1 1 d . . .
Cl7 Cl 1.06814(3) -0.35297(4) 0.075069(17) 0.03521(9) Uani 1 1 d . . .
Cl2 Cl 1.14365(3) -0.30079(3) 0.438762(16) 0.02896(7) Uani 1 1 d . . .
Cl12 Cl 0.65183(3) 0.33558(4) 0.399158(17) 0.03307(8) Uani 1 1 d . . .
Cl3 Cl 1.37091(3) -0.03939(3) 0.511481(16) 0.03160(8) Uani 1 1 d . . .
Cl8 Cl 0.74225(3) -0.09166(4) -0.025938(16) 0.03131(8) Uani 1 1 d . . .
Cl11 Cl 0.46200(3) 0.15850(5) 0.199044(19) 0.04274(11) Uani 1 1 d . . .
Cl10 Cl 0.59522(4) -0.00658(3) 0.32455(3) 0.05203(16) Uani 1 1 d . . .
N13 N 0.93094(9) -0.05121(10) 0.17474(5) 0.0208(2) Uani 1 1 d . . .
C16 C 0.91391(9) -0.16448(11) 0.07499(5) 0.0183(2) Uani 1 1 d . . .
C34 C 0.55262(9) 0.24841(11) 0.29960(6) 0.0192(2) Uani 1 1 d . . .
N25 N 0.83081(8) 0.11152(10) 0.28387(5) 0.0200(2) Uani 1 1 d . . .
C22 C 0.90527(10) -0.22421(12) 0.02243(5) 0.0208(2) Uani 1 1 d . . .
N1 N 1.09783(8) -0.04602(10) 0.33123(5) 0.01897(19) Uani 1 1 d . . .
C15 C 0.99116(9) -0.08605(11) 0.09760(5) 0.0184(2) Uani 1 1 d . . .
C14 C 0.99760(10) -0.03180(11) 0.14682(6) 0.0201(2) Uani 1 1 d . . .
H14 H 1.0512 0.0210 0.1613 0.024 Uiso 1 1 calc R . .
C10 C 1.35265(9) -0.21579(12) 0.43959(5) 0.0196(2) Uani 1 1 d . . .
C9 C 1.40683(10) -0.16909(12) 0.48969(6) 0.0227(2) Uani 1 1 d . . .
C6 C 1.08441(9) -0.13202(12) 0.36361(6) 0.0204(2) Uani 1 1 d . . .
H6 H 1.0177 -0.1546 0.3622 0.025 Uiso 1 1 calc R . .
C23 C 0.82982(10) -0.19737(13) -0.02577(6) 0.0241(2) Uani 1 1 d . . .
C4 C 1.26454(9) -0.15640(11) 0.40272(5) 0.0182(2) Uani 1 1 d . . .
N7 N 1.51910(10) -0.32991(13) 0.50988(6) 0.0311(3) Uani 1 1 d . . .
C27 C 0.72212(9) 0.27170(11) 0.28203(5) 0.0175(2) Uani 1 1 d . . .
C17 C 0.84618(9) -0.18374(11) 0.10543(5) 0.0199(2) Uani 1 1 d . . .
C33 C 0.46245(10) 0.23040(14) 0.25857(6) 0.0249(3) Uani 1 1 d . . .
N19 N 0.89140(12) -0.33616(13) -0.07759(6) 0.0347(3) Uani 1 1 d . . .
N31 N 0.36613(9) 0.32885(13) 0.30848(6) 0.0292(3) Uani 1 1 d . . .
C5 C 1.16556(9) -0.18861(11) 0.39907(5) 0.0196(2) Uani 1 1 d . . .
C35 C 0.54497(9) 0.30909(12) 0.34537(6) 0.0209(2) Uani 1 1 d . . .
C26 C 0.81050(9) 0.22383(11) 0.27600(5) 0.0181(2) Uani 1 1 d . . .
H26 H 0.8577 0.2723 0.2660 0.022 Uiso 1 1 calc R . .
C28 C 0.65041(9) 0.20275(11) 0.29552(6) 0.0187(2) Uani 1 1 d . . .
C29 C 0.67533(11) 0.08685(12) 0.30498(7) 0.0274(3) Uani 1 1 d . . .
C8 C 1.48935(11) -0.22766(14) 0.52326(6) 0.0277(3) Uani 1 1 d . . .
H8 H 1.5260 -0.1935 0.5571 0.033 Uiso 1 1 calc R . .
C24 C 0.82572(13) -0.25488(16) -0.07445(6) 0.0320(3) Uani 1 1 d . . .
H24 H 0.7738 -0.2351 -0.1067 0.038 Uiso 1 1 calc R . .
C11 C 1.38602(10) -0.32147(12) 0.42579(6) 0.0228(2) Uani 1 1 d . . .
C32 C 0.37130(10) 0.27067(16) 0.26430(6) 0.0292(3) Uani 1 1 d . . .
H32 H 0.3108 0.2562 0.2358 0.035 Uiso 1 1 calc R . .
C3 C 1.27563(9) -0.06558(11) 0.36933(5) 0.0188(2) Uani 1 1 d . . .
C2 C 1.19181(9) -0.01304(11) 0.33400(5) 0.0190(2) Uani 1 1 d . . .
H2 H 1.2014 0.0480 0.3111 0.023 Uiso 1 1 calc R . .
C21 C 0.97256(11) -0.31013(13) 0.01807(6) 0.0246(3) Uani 1 1 d . . .
C36 C 0.45144(10) 0.34765(14) 0.34824(6) 0.0259(3) Uani 1 1 d . . .
H36 H 0.4483 0.3891 0.3799 0.031 Uiso 1 1 calc R . .
C20 C 0.96383(14) -0.36276(14) -0.03202(6) 0.0307(3) Uani 1 1 d . . .
H20 H 1.0116 -0.4203 -0.0339 0.037 Uiso 1 1 calc R . .
C12 C 1.46841(12) -0.37572(14) 0.46176(7) 0.0290(3) Uani 1 1 d . . .
H12 H 1.4895 -0.4482 0.4517 0.035 Uiso 1 1 calc R . .
C18 C 0.85575(10) -0.12627(12) 0.15430(6) 0.0216(2) Uani 1 1 d . . .
H18 H 0.8079 -0.1403 0.1738 0.026 Uiso 1 1 calc R . .
C30 C 0.76522(11) 0.04414(12) 0.29907(8) 0.0286(3) Uani 1 1 d . . .
H30 H 0.7806 -0.0352 0.3060 0.034 Uiso 1 1 calc R . .
O39 O 1.14580(8) 0.13928(9) 0.22842(5) 0.0295(2) Uani 1 1 d . . .
O38 O 1.01559(9) 0.22520(10) 0.24156(6) 0.0371(3) Uani 1 1 d . . .
O40 O 1.12967(7) 0.32396(8) 0.21855(4) 0.02148(18) Uani 1 1 d . . .
N37 N 1.09730(8) 0.22942(9) 0.22963(4) 0.01755(18) 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 N1 2.2895(11) . ?
Ag1 N13 2.3074(12) . ?
Ag1 N25 2.3175(10) . ?
Ag1 O38 2.5506(12) . ?
Cl5 C15 1.7262(12) . ?
Cl9 C27 1.7206(13) . ?
Cl1 C3 1.7255(12) . ?
Cl6 C17 1.7255(13) . ?
Cl4 C11 1.7290(15) . ?
Cl7 C21 1.7289(15) . ?
Cl2 C5 1.7282(13) . ?
Cl12 C35 1.7264(14) . ?
Cl3 C9 1.7266(14) . ?
Cl8 C23 1.7231(16) . ?
Cl11 C33 1.7287(14) . ?
Cl10 C29 1.7236(14) . ?
N13 C14 1.3360(16) . ?
N13 C18 1.3406(17) . ?
C16 C15 1.3946(17) . ?
C16 C17 1.3957(17) . ?
C16 C22 1.4811(19) . ?
C34 C33 1.3910(18) . ?
C34 C35 1.3917(18) . ?
C34 C28 1.4837(16) . ?
N25 C26 1.3366(17) . ?
N25 C30 1.3369(17) . ?
C22 C21 1.390(2) . ?
C22 C23 1.3963(19) . ?
N1 C2 1.3367(16) . ?
N1 C6 1.3416(17) . ?
C15 C14 1.3822(19) . ?
C14 H14 0.9500 . ?
C10 C9 1.3887(19) . ?
C10 C11 1.3913(19) . ?
C10 C4 1.4758(17) . ?
C9 C8 1.3891(19) . ?
C6 C5 1.3852(18) . ?
C6 H6 0.9500 . ?
C23 C24 1.394(2) . ?
C4 C3 1.3904(18) . ?
C4 C5 1.3955(17) . ?
N7 C8 1.332(2) . ?
N7 C12 1.333(2) . ?
C27 C26 1.3909(16) . ?
C27 C28 1.3926(17) . ?
C17 C18 1.384(2) . ?
C33 C32 1.3909(18) . ?
N19 C24 1.328(2) . ?
N19 C20 1.331(2) . ?
N31 C36 1.331(2) . ?
N31 C32 1.332(2) . ?
C35 C36 1.3902(17) . ?
C26 H26 0.9500 . ?
C28 C29 1.3925(19) . ?
C29 C30 1.3864(18) . ?
C8 H8 0.9500 . ?
C24 H24 0.9500 . ?
C11 C12 1.389(2) . ?
C32 H32 0.9500 . ?
C3 C2 1.3858(18) . ?
C2 H2 0.9500 . ?
C21 C20 1.387(2) . ?
C36 H36 0.9500 . ?
C20 H20 0.9500 . ?
C12 H12 0.9500 . ?
C18 H18 0.9500 . ?
C30 H30 0.9500 . ?
O39 N37 1.2481(15) . ?
O38 N37 1.2529(15) . ?
O40 N37 1.2480(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 N13 120.17(4) . . ?
N1 Ag1 N25 119.57(4) . . ?
N13 Ag1 N25 116.31(4) . . ?
N1 Ag1 O38 105.73(4) . . ?
N13 Ag1 O38 97.70(4) . . ?
N25 Ag1 O38 85.87(4) . . ?
C14 N13 C18 118.69(12) . . ?
C14 N13 Ag1 118.28(9) . . ?
C18 N13 Ag1 122.27(9) . . ?
C15 C16 C17 115.61(12) . . ?
C15 C16 C22 122.02(11) . . ?
C17 C16 C22 122.37(11) . . ?
C33 C34 C35 115.85(11) . . ?
C33 C34 C28 122.03(12) . . ?
C35 C34 C28 122.10(12) . . ?
C26 N25 C30 118.92(11) . . ?
C26 N25 Ag1 123.01(8) . . ?
C30 N25 Ag1 117.64(9) . . ?
C21 C22 C23 115.90(13) . . ?
C21 C22 C16 121.83(12) . . ?
C23 C22 C16 122.26(13) . . ?
C2 N1 C6 119.09(11) . . ?
C2 N1 Ag1 119.62(9) . . ?
C6 N1 Ag1 120.50(8) . . ?
C14 C15 C16 120.81(11) . . ?
C14 C15 Cl5 118.10(10) . . ?
C16 C15 Cl5 121.09(10) . . ?
N13 C14 C15 122.16(12) . . ?
N13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C9 C10 C11 116.49(12) . . ?
C9 C10 C4 121.88(12) . . ?
C11 C10 C4 121.63(12) . . ?
C10 C9 C8 120.16(13) . . ?
C10 C9 Cl3 120.44(10) . . ?
C8 C9 Cl3 119.38(11) . . ?
N1 C6 C5 121.55(11) . . ?
N1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C24 C23 C22 120.13(14) . . ?
C24 C23 Cl8 119.42(12) . . ?
C22 C23 Cl8 120.44(12) . . ?
C3 C4 C5 116.24(11) . . ?
C3 C4 C10 121.75(11) . . ?
C5 C4 C10 122.01(12) . . ?
C8 N7 C12 118.11(13) . . ?
C26 C27 C28 120.58(11) . . ?
C26 C27 Cl9 118.91(9) . . ?
C28 C27 Cl9 120.51(9) . . ?
C18 C17 C16 121.15(12) . . ?
C18 C17 Cl6 119.00(10) . . ?
C16 C17 Cl6 119.84(10) . . ?
C32 C33 C34 120.85(13) . . ?
C32 C33 Cl11 118.75(11) . . ?
C34 C33 Cl11 120.39(10) . . ?
C24 N19 C20 117.87(14) . . ?
C36 N31 C32 118.22(12) . . ?
C6 C5 C4 120.66(12) . . ?
C6 C5 Cl2 119.49(10) . . ?
C4 C5 Cl2 119.85(10) . . ?
C36 C35 C34 120.29(12) . . ?
C36 C35 Cl12 119.76(11) . . ?
C34 C35 Cl12 119.95(9) . . ?
N25 C26 C27 121.76(11) . . ?
N25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C29 C28 C27 116.10(11) . . ?
C29 C28 C34 121.19(11) . . ?
C27 C28 C34 122.71(11) . . ?
C30 C29 C28 120.76(12) . . ?
C30 C29 Cl10 118.54(11) . . ?
C28 C29 Cl10 120.70(10) . . ?
N7 C8 C9 122.56(14) . . ?
N7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
N19 C24 C23 122.77(15) . . ?
N19 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C12 C11 C10 120.14(13) . . ?
C12 C11 Cl4 119.48(11) . . ?
C10 C11 Cl4 120.38(10) . . ?
N31 C32 C33 122.08(13) . . ?
N31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C2 C3 C4 120.73(11) . . ?
C2 C3 Cl1 118.83(10) . . ?
C4 C3 Cl1 120.44(9) . . ?
N1 C2 C3 121.71(12) . . ?
N1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C20 C21 C22 120.49(14) . . ?
C20 C21 Cl7 119.12(12) . . ?
C22 C21 Cl7 120.39(11) . . ?
N31 C36 C35 122.70(13) . . ?
N31 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
N19 C20 C21 122.83(16) . . ?
N19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
N7 C12 C11 122.52(14) . . ?
N7 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
N13 C18 C17 121.58(12) . . ?
N13 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
N25 C30 C29 121.80(13) . . ?
N25 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
N37 O38 Ag1 114.14(9) . . ?
O40 N37 O39 120.08(11) . . ?
O40 N37 O38 119.80(11) . . ?
O39 N37 O38 120.12(12) . . ?

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
N1 Ag1 N13 C14 -67.02(11) . . . . ?
N25 Ag1 N13 C14 135.43(10) . . . . ?
O38 Ag1 N13 C14 46.25(11) . . . . ?
N1 Ag1 N13 C18 102.91(11) . . . . ?
N25 Ag1 N13 C18 -54.64(12) . . . . ?
O38 Ag1 N13 C18 -143.82(11) . . . . ?
N1 Ag1 N25 C26 112.11(11) . . . . ?
N13 Ag1 N25 C26 -90.20(11) . . . . ?
O38 Ag1 N25 C26 6.35(11) . . . . ?
N1 Ag1 N25 C30 -75.52(13) . . . . ?
N13 Ag1 N25 C30 82.17(12) . . . . ?
O38 Ag1 N25 C30 178.73(12) . . . . ?
C15 C16 C22 C21 71.51(18) . . . . ?
C17 C16 C22 C21 -107.78(16) . . . . ?
C15 C16 C22 C23 -108.03(15) . . . . ?
C17 C16 C22 C23 72.68(18) . . . . ?
N13 Ag1 N1 C2 76.95(11) . . . . ?
N25 Ag1 N1 C2 -126.24(10) . . . . ?
O38 Ag1 N1 C2 -32.01(11) . . . . ?
N13 Ag1 N1 C6 -92.77(11) . . . . ?
N25 Ag1 N1 C6 64.05(11) . . . . ?
O38 Ag1 N1 C6 158.28(10) . . . . ?
C17 C16 C15 C14 -0.45(19) . . . . ?
C22 C16 C15 C14 -179.79(12) . . . . ?
C17 C16 C15 Cl5 179.29(10) . . . . ?
C22 C16 C15 Cl5 -0.05(18) . . . . ?
C18 N13 C14 C15 0.3(2) . . . . ?
Ag1 N13 C14 C15 170.63(10) . . . . ?
C16 C15 C14 N13 -0.2(2) . . . . ?
Cl5 C15 C14 N13 -179.96(11) . . . . ?
C11 C10 C9 C8 -0.3(2) . . . . ?
C4 C10 C9 C8 179.99(14) . . . . ?
C11 C10 C9 Cl3 -178.96(11) . . . . ?
C4 C10 C9 Cl3 1.31(19) . . . . ?
C2 N1 C6 C5 -1.1(2) . . . . ?
Ag1 N1 C6 C5 168.63(10) . . . . ?
C21 C22 C23 C24 -0.5(2) . . . . ?
C16 C22 C23 C24 179.05(13) . . . . ?
C21 C22 C23 Cl8 -179.53(10) . . . . ?
C16 C22 C23 Cl8 0.03(18) . . . . ?
C9 C10 C4 C3 78.98(18) . . . . ?
C11 C10 C4 C3 -100.74(16) . . . . ?
C9 C10 C4 C5 -101.50(16) . . . . ?
C11 C10 C4 C5 78.78(18) . . . . ?
C15 C16 C17 C18 1.00(19) . . . . ?
C22 C16 C17 C18 -179.67(13) . . . . ?
C15 C16 C17 Cl6 -177.58(10) . . . . ?
C22 C16 C17 Cl6 1.75(18) . . . . ?
C35 C34 C33 C32 -0.6(2) . . . . ?
C28 C34 C33 C32 177.71(15) . . . . ?
C35 C34 C33 Cl11 178.80(11) . . . . ?
C28 C34 C33 Cl11 -2.9(2) . . . . ?
N1 C6 C5 C4 0.9(2) . . . . ?
N1 C6 C5 Cl2 -178.65(11) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C10 C4 C5 C6 -179.27(13) . . . . ?
C3 C4 C5 Cl2 179.85(10) . . . . ?
C10 C4 C5 Cl2 0.31(18) . . . . ?
C33 C34 C35 C36 0.1(2) . . . . ?
C28 C34 C35 C36 -178.19(14) . . . . ?
C33 C34 C35 Cl12 179.48(11) . . . . ?
C28 C34 C35 Cl12 1.21(19) . . . . ?
C30 N25 C26 C27 -1.4(2) . . . . ?
Ag1 N25 C26 C27 170.86(10) . . . . ?
C28 C27 C26 N25 -1.3(2) . . . . ?
Cl9 C27 C26 N25 178.21(11) . . . . ?
C26 C27 C28 C29 3.1(2) . . . . ?
Cl9 C27 C28 C29 -176.46(12) . . . . ?
C26 C27 C28 C34 -176.74(13) . . . . ?
Cl9 C27 C28 C34 3.72(19) . . . . ?
C33 C34 C28 C29 -76.7(2) . . . . ?
C35 C34 C28 C29 101.47(17) . . . . ?
C33 C34 C28 C27 103.12(17) . . . . ?
C35 C34 C28 C27 -78.73(19) . . . . ?
C27 C28 C29 C30 -2.2(2) . . . . ?
C34 C28 C29 C30 177.57(15) . . . . ?
C27 C28 C29 Cl10 177.53(12) . . . . ?
C34 C28 C29 Cl10 -2.7(2) . . . . ?
C12 N7 C8 C9 1.5(3) . . . . ?
C10 C9 C8 N7 -1.0(2) . . . . ?
Cl3 C9 C8 N7 177.64(13) . . . . ?
C20 N19 C24 C23 -0.1(3) . . . . ?
C22 C23 C24 N19 0.1(2) . . . . ?
Cl8 C23 C24 N19 179.11(13) . . . . ?
C9 C10 C11 C12 1.1(2) . . . . ?
C4 C10 C11 C12 -179.17(14) . . . . ?
C9 C10 C11 Cl4 -179.70(11) . . . . ?
C4 C10 C11 Cl4 0.03(19) . . . . ?
C36 N31 C32 C33 -0.5(3) . . . . ?
C34 C33 C32 N31 0.8(3) . . . . ?
Cl11 C33 C32 N31 -178.56(14) . . . . ?
C5 C4 C3 C2 -1.22(19) . . . . ?
C10 C4 C3 C2 178.33(12) . . . . ?
C5 C4 C3 Cl1 178.99(10) . . . . ?
C10 C4 C3 Cl1 -1.47(18) . . . . ?
C6 N1 C2 C3 0.2(2) . . . . ?
Ag1 N1 C2 C3 -169.69(10) . . . . ?
C4 C3 C2 N1 1.0(2) . . . . ?
Cl1 C3 C2 N1 -179.16(10) . . . . ?
C23 C22 C21 C20 1.0(2) . . . . ?
C16 C22 C21 C20 -178.58(14) . . . . ?
C23 C22 C21 Cl7 -178.92(11) . . . . ?
C16 C22 C21 Cl7 1.52(19) . . . . ?
C32 N31 C36 C35 0.0(3) . . . . ?
C34 C35 C36 N31 0.2(2) . . . . ?
Cl12 C35 C36 N31 -179.19(13) . . . . ?
C24 N19 C20 C21 0.6(3) . . . . ?
C22 C21 C20 N19 -1.1(2) . . . . ?
Cl7 C21 C20 N19 178.82(13) . . . . ?
C8 N7 C12 C11 -0.6(3) . . . . ?
C10 C11 C12 N7 -0.7(2) . . . . ?
Cl4 C11 C12 N7 -179.90(13) . . . . ?
C14 N13 C18 C17 0.2(2) . . . . ?
Ag1 N13 C18 C17 -169.66(10) . . . . ?
C16 C17 C18 N13 -0.9(2) . . . . ?
Cl6 C17 C18 N13 177.67(11) . . . . ?
C26 N25 C30 C29 2.3(2) . . . . ?
Ag1 N25 C30 C29 -170.41(13) . . . . ?
C28 C29 C30 N25 -0.4(3) . . . . ?
Cl10 C29 C30 N25 179.82(14) . . . . ?
N1 Ag1 O38 N37 55.85(12) . . . . ?
N13 Ag1 O38 N37 -68.55(11) . . . . ?
N25 Ag1 O38 N37 175.43(11) . . . . ?
Ag1 O38 N37 O40 179.79(9) . . . . ?
Ag1 O38 N37 O39 0.33(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        34.16
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.168
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.074
