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

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

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1020947'
_audit_update_record             
;
2014-08-24 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 Ag N2 S2, Cl O4'
_chemical_formula_sum            'C18 H20 Ag Cl N2 O4 S2'
_chemical_formula_weight         535.82

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'
S S 0.1246 0.1234 '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   P2(1)/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                   11.213(2)
_cell_length_b                   22.602(4)
_cell_length_c                   8.0287(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.034(4)
_cell_angle_gamma                90.00
_cell_volume                     2014.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    8572
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      24.97

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080.0
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_T_max  0.663
_exptl_absorpt_process_details   'sadabs, bruker, 2008'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24094
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3545
_reflns_number_gt                3145
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0228P)²+12.4293P] 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     SHELXL
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3545
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_restrained_S_all      1.199
_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 0.28870(3) 0.279215(16) 0.98579(5) 0.01679(15) Uani 1 1 d . . .
Cl1 Cl 0.19367(11) 0.62731(6) 0.24080(16) 0.0193(3) Uani 1 1 d . . .
S1 S 0.32463(11) 0.38426(5) 0.86576(16) 0.0149(3) Uani 1 1 d . . .
S2 S 0.15048(11) 0.27212(5) 1.20578(15) 0.0135(3) Uani 1 1 d . . .
O1 O 0.0643(3) 0.62343(18) 0.2260(5) 0.0289(9) Uani 1 1 d . . .
O2 O 0.2465(4) 0.6044(2) 0.4013(6) 0.0445(12) Uani 1 1 d . . .
O3 O 0.2278(4) 0.68841(18) 0.2234(6) 0.0324(10) Uani 1 1 d . . .
O4 O 0.2360(4) 0.59329(18) 0.1087(5) 0.0311(10) Uani 1 1 d . . .
N1 N 0.5030(4) 0.29120(18) 0.9912(5) 0.0134(9) Uani 1 1 d . . .
N2 N 0.3662(4) 0.18142(18) 0.9369(5) 0.0141(9) Uani 1 1 d . . .
C1 C 0.1938(5) 0.4315(2) 0.8325(7) 0.0203(11) Uani 1 1 d . . .
H2 H 0.1578 0.4336 0.9340 0.030 Uiso 1 1 calc R . .
H1 H 0.1367 0.4157 0.7435 0.030 Uiso 1 1 calc R . .
H3 H 0.2174 0.4705 0.8023 0.030 Uiso 1 1 calc R . .
C2 C 0.4160(4) 0.4175(2) 1.0396(6) 0.0120(10) Uani 1 1 d . . .
C3 C 0.3849(5) 0.4716(2) 1.1054(6) 0.0172(11) Uani 1 1 d . . .
H4 H 0.3132 0.4898 1.0608 0.021 Uiso 1 1 calc R . .
C4 C 0.4589(5) 0.4986(2) 1.2359(7) 0.0190(11) Uani 1 1 d . . .
H5 H 0.4357 0.5342 1.2799 0.023 Uiso 1 1 calc R . .
C5 C 0.5674(5) 0.4727(2) 1.3009(6) 0.0199(11) Uani 1 1 d . . .
H6 H 0.6170 0.4907 1.3889 0.024 Uiso 1 1 calc R . .
C6 C 0.6018(4) 0.4198(2) 1.2341(6) 0.0152(11) Uani 1 1 d . . .
H7 H 0.6758 0.4032 1.2760 0.018 Uiso 1 1 calc R . .
C7 C 0.5271(4) 0.3908(2) 1.1049(6) 0.0136(10) Uani 1 1 d . . .
C8 C 0.5706(4) 0.3328(2) 1.0549(6) 0.0138(10) Uani 1 1 d . . .
H8 H 0.6533 0.3262 1.0711 0.017 Uiso 1 1 calc R . .
C9 C 0.5603(4) 0.2345(2) 0.9580(6) 0.0153(11) Uani 1 1 d . . .
H9 H 0.6430 0.2342 1.0132 0.018 Uiso 1 1 calc R . .
H10 H 0.5611 0.2300 0.8380 0.018 Uiso 1 1 calc R . .
C10 C 0.4917(4) 0.1839(2) 1.0228(6) 0.0147(10) Uani 1 1 d . . .
H12 H 0.5320 0.1469 1.0050 0.018 Uiso 1 1 calc R . .
H11 H 0.4913 0.1887 1.1428 0.018 Uiso 1 1 calc R . .
C11 C 0.3217(5) 0.1292(2) 0.9108(6) 0.0150(11) Uani 1 1 d . . .
H13 H 0.3731 0.0975 0.9416 0.018 Uiso 1 1 calc R . .
C12 C 0.1976(4) 0.1147(2) 0.8368(6) 0.0140(10) Uani 1 1 d . . .
C17 C 0.1117(4) 0.1535(2) 0.7501(6) 0.0144(10) Uani 1 1 d . . .
C16 C -0.0029(5) 0.1321(2) 0.6921(7) 0.0203(12) Uani 1 1 d . . .
H17 H -0.0601 0.1576 0.6359 0.024 Uiso 1 1 calc R . .
C15 C -0.0340(5) 0.0735(3) 0.7163(8) 0.0277(13) Uani 1 1 d . . .
H16 H -0.1116 0.0602 0.6783 0.033 Uiso 1 1 calc R . .
C14 C 0.0512(5) 0.0347(2) 0.7975(7) 0.0249(13) Uani 1 1 d . . .
H15 H 0.0320 -0.0048 0.8125 0.030 Uiso 1 1 calc R . .
C13 C 0.1652(5) 0.0560(2) 0.8557(7) 0.0194(11) Uani 1 1 d . . .
H14 H 0.2224 0.0300 0.9094 0.023 Uiso 1 1 calc R . .
C18 C 0.0135(5) 0.2422(2) 1.0903(7) 0.0204(12) Uani 1 1 d . . .
H19 H -0.0500 0.2441 1.1589 0.031 Uiso 1 1 calc R . .
H18 H 0.0265 0.2017 1.0614 0.031 Uiso 1 1 calc R . .
H20 H -0.0087 0.2648 0.9895 0.031 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 2.413(4) . ?
Ag1 N2 2.427(4) . ?
Ag1 S2 2.5125(14) . ?
Ag1 S1 2.6146(14) . ?
Ag1 S2 2.7980(13) 4_565 ?
Cl1 O2 1.437(4) . ?
Cl1 O1 1.441(4) . ?
Cl1 O4 1.443(4) . ?
Cl1 O3 1.445(4) . ?
S1 C2 1.779(5) . ?
S1 C1 1.804(5) . ?
S2 C17 1.785(5) 4_566 ?
S2 C18 1.811(5) . ?
S2 Ag1 2.7980(13) 4_566 ?
N1 C8 1.270(6) . ?
N1 C9 1.474(6) . ?
N2 C11 1.287(6) . ?
N2 C10 1.479(6) . ?
C1 H2 0.9600 . ?
C1 H1 0.9600 . ?
C1 H3 0.9600 . ?
C2 C3 1.395(7) . ?
C2 C7 1.417(7) . ?
C3 C4 1.384(7) . ?
C3 H4 0.9300 . ?
C4 C5 1.385(8) . ?
C4 H5 0.9300 . ?
C5 C6 1.388(7) . ?
C5 H6 0.9300 . ?
C6 C7 1.402(7) . ?
C6 H7 0.9300 . ?
C7 C8 1.473(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.511(7) . ?
C9 H9 0.9700 . ?
C9 H10 0.9700 . ?
C10 H12 0.9700 . ?
C10 H11 0.9700 . ?
C11 C12 1.472(7) . ?
C11 H13 0.9300 . ?
C12 C13 1.390(7) . ?
C12 C17 1.412(7) . ?
C17 C16 1.391(7) . ?
C17 S2 1.785(5) 4_565 ?
C16 C15 1.391(8) . ?
C16 H17 0.9300 . ?
C15 C14 1.390(8) . ?
C15 H16 0.9300 . ?
C14 C13 1.385(8) . ?
C14 H15 0.9300 . ?
C13 H14 0.9300 . ?
C18 H19 0.9600 . ?
C18 H18 0.9600 . ?
C18 H20 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N2 74.15(14) . . ?
N1 Ag1 S2 134.85(10) . . ?
N2 Ag1 S2 109.00(10) . . ?
N1 Ag1 S1 72.56(10) . . ?
N2 Ag1 S1 133.65(10) . . ?
S2 Ag1 S1 117.33(4) . . ?
N1 Ag1 S2 119.97(10) . 4_565 ?
N2 Ag1 S2 70.31(10) . 4_565 ?
S2 Ag1 S2 102.21(4) . 4_565 ?
S1 Ag1 S2 100.20(4) . 4_565 ?
O2 Cl1 O1 109.6(3) . . ?
O2 Cl1 O4 109.3(3) . . ?
O1 Cl1 O4 109.8(2) . . ?
O2 Cl1 O3 110.5(3) . . ?
O1 Cl1 O3 109.1(2) . . ?
O4 Cl1 O3 108.6(3) . . ?
C2 S1 C1 103.5(2) . . ?
C2 S1 Ag1 101.29(16) . . ?
C1 S1 Ag1 115.36(18) . . ?
C17 S2 C18 104.0(2) 4_566 . ?
C17 S2 Ag1 105.75(17) 4_566 . ?
C18 S2 Ag1 103.09(19) . . ?
C17 S2 Ag1 110.70(17) 4_566 4_566 ?
C18 S2 Ag1 126.24(18) . 4_566 ?
Ag1 S2 Ag1 105.33(5) . 4_566 ?
C8 N1 C9 117.8(4) . . ?
C8 N1 Ag1 128.8(3) . . ?
C9 N1 Ag1 111.0(3) . . ?
C11 N2 C10 115.6(4) . . ?
C11 N2 Ag1 136.3(3) . . ?
C10 N2 Ag1 103.2(3) . . ?
S1 C1 H2 109.5 . . ?
S1 C1 H1 109.5 . . ?
H2 C1 H1 109.5 . . ?
S1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
C3 C2 C7 119.1(4) . . ?
C3 C2 S1 121.3(4) . . ?
C7 C2 S1 119.4(4) . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H4 119.4 . . ?
C2 C3 H4 119.4 . . ?
C3 C4 C5 120.1(5) . . ?
C3 C4 H5 120.0 . . ?
C5 C4 H5 120.0 . . ?
C4 C5 C6 119.7(5) . . ?
C4 C5 H6 120.2 . . ?
C6 C5 H6 120.2 . . ?
C5 C6 C7 121.3(5) . . ?
C5 C6 H7 119.3 . . ?
C7 C6 H7 119.3 . . ?
C6 C7 C2 118.5(5) . . ?
C6 C7 C8 115.6(4) . . ?
C2 C7 C8 125.8(4) . . ?
N1 C8 C7 124.5(5) . . ?
N1 C8 H8 117.7 . . ?
C7 C8 H8 117.7 . . ?
N1 C9 C10 109.9(4) . . ?
N1 C9 H9 109.7 . . ?
C10 C9 H9 109.7 . . ?
N1 C9 H10 109.7 . . ?
C10 C9 H10 109.7 . . ?
H9 C9 H10 108.2 . . ?
N2 C10 C9 111.4(4) . . ?
N2 C10 H12 109.3 . . ?
C9 C10 H12 109.3 . . ?
N2 C10 H11 109.3 . . ?
C9 C10 H11 109.3 . . ?
H12 C10 H11 108.0 . . ?
N2 C11 C12 126.3(5) . . ?
N2 C11 H13 116.8 . . ?
C12 C11 H13 116.8 . . ?
C13 C12 C17 118.4(5) . . ?
C13 C12 C11 114.5(4) . . ?
C17 C12 C11 127.1(5) . . ?
C16 C17 C12 119.0(5) . . ?
C16 C17 S2 120.0(4) . 4_565 ?
C12 C17 S2 121.0(4) . 4_565 ?
C15 C16 C17 121.4(5) . . ?
C15 C16 H17 119.3 . . ?
C17 C16 H17 119.3 . . ?
C14 C15 C16 119.8(5) . . ?
C14 C15 H16 120.1 . . ?
C16 C15 H16 120.1 . . ?
C13 C14 C15 118.7(5) . . ?
C13 C14 H15 120.6 . . ?
C15 C14 H15 120.6 . . ?
C14 C13 C12 122.6(5) . . ?
C14 C13 H14 118.7 . . ?
C12 C13 H14 118.7 . . ?
S2 C18 H19 109.5 . . ?
S2 C18 H18 109.5 . . ?
H19 C18 H18 109.5 . . ?
S2 C18 H20 109.5 . . ?
H19 C18 H20 109.5 . . ?
H18 C18 H20 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.799
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.116
####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1020948'
_audit_update_record             
;
2014-08-24 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
_audit_creation_date             2014-05-08
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H40 Ag2 N6 O6 S4'
_chemical_formula_sum            'C36 H40 Ag2 N6 O6 S4'
_chemical_formula_weight         996.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H40Ag2N6O6S4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   7.7301(6)
_cell_length_b                   9.3388(5)
_cell_length_c                   14.2614(8)
_cell_angle_alpha                102.835(5)
_cell_angle_beta                 102.369(6)
_cell_angle_gamma                95.408(6)
_cell_volume                     969.57(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4175
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      28.0340
_cell_measurement_theta_min      2.2410
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.1119
_exptl_crystal_size_min          0.0251
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6586
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.26
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    5.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   38.0000  -30.0000 104

#__ type_ start__ end____ width___ exp.time_
  2 omega   36.00  119.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5074  178.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega  -11.00   16.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   57.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega    8.00   58.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5074  -77.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
  5 omega  -48.00    1.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5074  -57.0000   60.0000 49

#__ type_ start__ end____ width___ exp.time_
  6 omega  -55.00   67.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5074  -77.0000 -150.0000 122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0596164000
_diffrn_orient_matrix_UB_12      -0.0346574000
_diffrn_orient_matrix_UB_13      0.0226163000
_diffrn_orient_matrix_UB_21      0.0679973000
_diffrn_orient_matrix_UB_22      0.0155394000
_diffrn_orient_matrix_UB_23      0.0445862000
_diffrn_orient_matrix_UB_31      -0.0290992000
_diffrn_orient_matrix_UB_32      0.0690163000
_diffrn_orient_matrix_UB_33      0.0162736000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3818
_reflns_number_total             4236
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0213P)²+0.3132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0670
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 1.12457(3) 0.84613(2) 1.180436(14) 0.01731(7) Uani 1 1 d . . .
S2 S 1.26280(9) 0.61315(7) 1.14709(5) 0.01586(14) Uani 1 1 d . . .
S1 S 1.23987(10) 0.31615(8) 0.51593(6) 0.02686(17) Uani 1 1 d . . .
O1 O 1.2887(3) 1.0835(2) 1.25831(15) 0.0299(5) Uani 1 1 d . . .
O2 O 1.3480(3) 1.0352(2) 1.11358(14) 0.0271(5) Uani 1 1 d . . .
O3 O 1.4401(3) 1.25317(19) 1.21372(14) 0.0215(4) Uani 1 1 d . . .
N2 N 1.1613(3) 0.1985(2) 0.93259(15) 0.0169(5) Uani 1 1 d . . .
N1 N 1.0958(3) 0.1114(2) 0.72304(15) 0.0162(5) Uani 1 1 d . . .
N3 N 1.3598(3) 1.1248(2) 1.19457(16) 0.0168(5) Uani 1 1 d . . .
C17 C 1.0823(3) 0.4718(3) 1.13683(18) 0.0145(5) Uani 1 1 d . . .
C16 C 0.9522(4) 0.5040(3) 1.1888(2) 0.0195(6) Uani 1 1 d . . .
H16 H 0.9651 0.5965 1.2327 0.023 Uiso 1 1 calc R . .
C15 C 0.8031(4) 0.4000(3) 1.1761(2) 0.0205(6) Uani 1 1 d . . .
H15 H 0.7165 0.4230 1.2110 0.025 Uiso 1 1 calc R . .
C14 C 0.7838(4) 0.2617(3) 1.11133(19) 0.0180(5) Uani 1 1 d . . .
H14 H 0.6832 0.1922 1.1016 0.022 Uiso 1 1 calc R . .
C13 C 0.9153(4) 0.2274(3) 1.06094(18) 0.0170(5) Uani 1 1 d . . .
H13 H 0.9032 0.1335 1.0188 0.020 Uiso 1 1 calc R . .
C12 C 1.0655(3) 0.3310(3) 1.07219(17) 0.0146(5) Uani 1 1 d . . .
C11 C 1.2017(4) 0.2921(3) 1.01634(18) 0.0153(5) Uani 1 1 d . . .
H11 H 1.3199 0.3372 1.0431 0.018 Uiso 1 1 calc R . .
C10 C 1.3093(4) 0.1669(3) 0.88504(19) 0.0213(6) Uani 1 1 d . . .
H10A H 1.3964 0.1251 0.9268 0.026 Uiso 1 1 calc R . .
H10B H 1.3686 0.2588 0.8779 0.026 Uiso 1 1 calc R . .
C9 C 1.2416(4) 0.0590(3) 0.78386(18) 0.0185(6) Uani 1 1 d . . .
H9A H 1.3390 0.0487 0.7509 0.022 Uiso 1 1 calc R . .
H9B H 1.1996 -0.0378 0.7917 0.022 Uiso 1 1 calc R . .
C8 C 1.1112(4) 0.1254(3) 0.63845(18) 0.0161(5) Uani 1 1 d . . .
H8 H 1.2171 0.1075 0.6201 0.019 Uiso 1 1 calc R . .
C7 C 0.9683(4) 0.1688(3) 0.56789(18) 0.0173(5) Uani 1 1 d . . .
C6 C 0.7883(4) 0.1235(3) 0.56329(19) 0.0198(6) Uani 1 1 d . . .
H6 H 0.7588 0.0706 0.6072 0.024 Uiso 1 1 calc R . .
C5 C 0.6535(4) 0.1570(3) 0.4936(2) 0.0235(6) Uani 1 1 d . . .
H5 H 0.5340 0.1270 0.4911 0.028 Uiso 1 1 calc R . .
C4 C 0.6972(4) 0.2354(3) 0.4280(2) 0.0251(6) Uani 1 1 d . . .
H4 H 0.6068 0.2563 0.3807 0.030 Uiso 1 1 calc R . .
C3 C 0.8734(4) 0.2823(3) 0.4322(2) 0.0232(6) Uani 1 1 d . . .
H3 H 0.9008 0.3354 0.3880 0.028 Uiso 1 1 calc R . .
C2 C 1.0118(4) 0.2514(3) 0.50203(19) 0.0188(6) Uani 1 1 d . . .
C18 C 1.4073(4) 0.6114(3) 1.2651(2) 0.0214(6) Uani 1 1 d . . .
H18A H 1.5123 0.6838 1.2797 0.032 Uiso 1 1 calc R . .
H18B H 1.4418 0.5146 1.2617 0.032 Uiso 1 1 calc R . .
H18C H 1.3442 0.6348 1.3164 0.032 Uiso 1 1 calc R . .
C1 C 1.2401(5) 0.3905(3) 0.4101(2) 0.0318(7) Uani 1 1 d . . .
H1A H 1.1880 0.3142 0.3506 0.048 Uiso 1 1 calc R . .
H1B H 1.3610 0.4260 0.4105 0.048 Uiso 1 1 calc R . .
H1C H 1.1714 0.4711 0.4127 0.048 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 S2 2.5096(7) . ?
Ag1 O1 2.3518(19) . ?
Ag1 N2 2.379(2) 2_767 ?
Ag1 N1 2.417(2) 2_767 ?
S2 C17 1.786(3) . ?
S2 C18 1.814(3) . ?
S1 C2 1.763(3) . ?
S1 C1 1.796(3) . ?
O1 N3 1.267(3) . ?
O2 N3 1.246(3) . ?
O3 N3 1.241(3) . ?
N2 Ag1 2.379(2) 2_767 ?
N2 C11 1.270(3) . ?
N2 C10 1.471(3) . ?
N1 Ag1 2.417(2) 2_767 ?
N1 C9 1.462(3) . ?
N1 C8 1.271(3) . ?
C17 C16 1.389(4) . ?
C17 C12 1.405(3) . ?
C16 C15 1.388(4) . ?
C15 C14 1.385(4) . ?
C14 C13 1.387(4) . ?
C13 C12 1.396(4) . ?
C12 C11 1.476(3) . ?
C10 C9 1.518(3) . ?
C8 C7 1.478(4) . ?
C7 C6 1.399(4) . ?
C7 C2 1.414(4) . ?
C6 C5 1.388(4) . ?
C5 C4 1.386(4) . ?
C4 C3 1.375(4) . ?
C3 C2 1.396(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
O1 Ag1 S2 124.15(6) . . ?
O1 Ag1 N2 124.22(8) . 2_767 ?
O1 Ag1 N1 91.91(7) . 2_767 ?
N2 Ag1 S2 107.34(5) 2_767 . ?
N2 Ag1 N1 72.50(7) 2_767 2_767 ?
N1 Ag1 S2 125.34(5) 2_767 . ?
C17 S2 Ag1 102.60(8) . . ?
C17 S2 C18 100.94(12) . . ?
C18 S2 Ag1 105.28(9) . . ?
C2 S1 C1 103.71(15) . . ?
N3 O1 Ag1 106.56(14) . . ?
C11 N2 Ag1 123.97(17) . 2_767 ?
C11 N2 C10 116.5(2) . . ?
C10 N2 Ag1 114.01(15) . 2_767 ?
C9 N1 Ag1 106.17(15) . 2_767 ?
C8 N1 Ag1 135.83(18) . 2_767 ?
C8 N1 C9 118.0(2) . . ?
O2 N3 O1 119.3(2) . . ?
O3 N3 O1 119.6(2) . . ?
O3 N3 O2 121.1(2) . . ?
C16 C17 S2 119.72(19) . . ?
C16 C17 C12 119.8(2) . . ?
C12 C17 S2 120.38(19) . . ?
C15 C16 C17 120.9(2) . . ?
C14 C15 C16 119.7(2) . . ?
C15 C14 C13 119.7(2) . . ?
C14 C13 C12 121.3(2) . . ?
C17 C12 C11 121.4(2) . . ?
C13 C12 C17 118.5(2) . . ?
C13 C12 C11 120.1(2) . . ?
N2 C11 C12 121.6(2) . . ?
N2 C10 C9 111.1(2) . . ?
N1 C9 C10 110.6(2) . . ?
N1 C8 C7 123.0(2) . . ?
C6 C7 C8 120.1(2) . . ?
C6 C7 C2 119.4(2) . . ?
C2 C7 C8 120.5(2) . . ?
C5 C6 C7 120.4(3) . . ?
C4 C5 C6 119.9(3) . . ?
C3 C4 C5 120.5(3) . . ?
C4 C3 C2 120.9(3) . . ?
C7 C2 S1 117.7(2) . . ?
C3 C2 S1 123.3(2) . . ?
C3 C2 C7 118.9(3) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -13 1 0.0468 -0.9596 -13.0213 0.9740 0.5305 -0.2242 -0.8549
1 13 -1 0.0568 0.9596 13.0213 -0.9740 -0.5305 0.2242 0.8549
11 -2 -8 0.0797 11.0120 -1.9958 -7.9802 -0.7678 0.3620 -0.5880
0 0 -19 0.0095 0.0258 0.0046 -18.9780 -0.4309 -0.8443 -0.3093
0 0 19 0.0155 -0.0258 -0.0046 18.9780 0.4309 0.8443 0.3093
-10 2 -4 0.0633 -9.9962 1.9992 -4.0046 0.4361 -0.8272 0.3637

####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1020949'
_audit_update_record             
;
2014-08-24 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 Ag N2 S2, F6 P'
_chemical_formula_sum            'C18 H20 Ag F6 N2 P S2'
_chemical_formula_weight         581.34

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   P2(1)/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                   11.488(4)
_cell_length_b                   23.359(9)
_cell_length_c                   7.938(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.257(6)
_cell_angle_gamma                90.00
_cell_volume                     2121.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    4256
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      24.94

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160.0
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_process_details   'sadabs, bruker, 2008'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10775
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.04
_reflns_number_total             3696
_reflns_number_gt                3021
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0156P)²+55.6143P] 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     SHELXL
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3696
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.1833
_refine_ls_wR_factor_gt          0.1754
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.167
_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
C2 C 0.5857(5) 0.9186(3) 0.4563(7) 0.019(2) Uani 1 1 d G . .
C3 C 0.6140(5) 0.9706(3) 0.3854(8) 0.020(2) Uani 1 1 d G . .
H3 H 0.6840 0.9887 0.4214 0.024 Uiso 1 1 calc R . .
C4 C 0.5376(6) 0.9956(2) 0.2607(8) 0.022(2) Uani 1 1 d G . .
H4 H 0.5566 1.0304 0.2132 0.026 Uiso 1 1 calc R . .
C5 C 0.4330(5) 0.9686(3) 0.2069(7) 0.023(2) Uani 1 1 d G . .
H5 H 0.3819 0.9854 0.1234 0.027 Uiso 1 1 calc R . .
C6 C 0.4047(5) 0.9166(3) 0.2778(8) 0.021(2) Uani 1 1 d G . .
H6 H 0.3346 0.8986 0.2417 0.025 Uiso 1 1 calc R . .
C7 C 0.4810(6) 0.8916(2) 0.4025(8) 0.018(2) Uani 1 1 d G . .
C17 C 0.8881(5) 0.6583(2) 0.7444(9) 0.0180(10) Uani 1 1 d G . .
C16 C 1.0000(5) 0.6390(3) 0.7969(9) 0.027(3) Uani 1 1 d G . .
H16 H 1.0542 0.6638 0.8522 0.032 Uiso 1 1 calc R . .
C15 C 1.0308(4) 0.5826(3) 0.7669(9) 0.025(3) Uani 1 1 d G . .
H15 H 1.1057 0.5697 0.8020 0.030 Uiso 1 1 calc R . .
C14 C 0.9498(6) 0.5456(2) 0.6843(9) 0.027(3) Uani 1 1 d G . .
H14 H 0.9705 0.5079 0.6642 0.032 Uiso 1 1 calc R . .
C13 C 0.8379(5) 0.5649(2) 0.6318(8) 0.020(2) Uani 1 1 d G . .
H13 H 0.7837 0.5402 0.5765 0.024 Uiso 1 1 calc R . .
C12 C 0.8071(4) 0.6213(3) 0.6618(8) 0.0180(10) Uani 1 1 d G . .
Ag1 Ag 0.71530(7) 0.78339(3) 0.53014(11) 0.0185(3) Uani 1 1 d . . .
S1 S 0.6807(2) 0.88863(11) 0.6292(3) 0.0198(6) Uani 1 1 d . . .
P1 P 0.1977(3) 0.88048(13) 0.7843(4) 0.0232(7) Uani 1 1 d . . .
F4 F 0.2074(6) 0.8369(3) 0.9418(8) 0.0285(15) Uani 1 1 d . . .
F2 F 0.2240(6) 0.9335(3) 0.9128(10) 0.0382(18) Uani 1 1 d . . .
F5 F 0.1720(7) 0.8271(3) 0.6567(9) 0.0383(17) Uani 1 1 d . . .
F3 F 0.0610(6) 0.8873(3) 0.8005(11) 0.0418(19) Uani 1 1 d . . .
F6 F 0.3357(6) 0.8742(3) 0.7674(9) 0.0345(17) Uani 1 1 d . . .
F1 F 0.1899(7) 0.9243(3) 0.6270(10) 0.047(2) Uani 1 1 d . . .
C9 C 0.4520(9) 0.7392(4) 0.5616(13) 0.0180(10) Uani 1 1 d . . .
H9A H 0.3726 0.7383 0.5085 0.022 Uiso 1 1 calc R . .
H9B H 0.4487 0.7362 0.6830 0.022 Uiso 1 1 calc R . .
C10 C 0.5191(9) 0.6889(4) 0.5004(13) 0.0180(10) Uani 1 1 d . . .
H10A H 0.4792 0.6537 0.5252 0.022 Uiso 1 1 calc R . .
H10B H 0.5208 0.6915 0.3787 0.022 Uiso 1 1 calc R . .
C8 C 0.4418(9) 0.8343(4) 0.4594(13) 0.017(2) Uani 1 1 d . . .
H8 H 0.3618 0.8271 0.4482 0.021 Uiso 1 1 calc R . .
C1 C 0.8074(10) 0.9348(5) 0.6428(15) 0.026(3) Uani 1 1 d . . .
H1A H 0.8394 0.9358 0.5352 0.039 Uiso 1 1 calc R . .
H1B H 0.8651 0.9204 0.7272 0.039 Uiso 1 1 calc R . .
H1C H 0.7850 0.9727 0.6730 0.039 Uiso 1 1 calc R . .
N1 N 0.5078(8) 0.7945(4) 0.5217(10) 0.0175(19) Uani 1 1 d . . .
N2 N 0.6394(8) 0.6869(4) 0.5805(12) 0.024(2) Uani 1 1 d . . .
C11 C 0.6859(9) 0.6364(4) 0.5953(13) 0.0180(10) Uani 1 1 d . . .
H11 H 0.6376 0.6060 0.5601 0.022 Uiso 1 1 calc R . .
S2 S 0.8480(2) 0.73056(11) 0.7969(3) 0.0180(6) Uani 1 1 d . . .
C18 C 0.9812(9) 0.7608(5) 0.9025(14) 0.024(2) Uani 1 1 d . . .
H18A H 1.0061 0.7381 1.0001 0.036 Uiso 1 1 calc R . .
H18B H 0.9665 0.7993 0.9371 0.036 Uiso 1 1 calc R . .
H18C H 1.0413 0.7609 0.8260 0.036 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
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C2 S1 1.814(5) . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.496(11) . ?
C17 C16 1.3900 . ?
C17 C12 1.3900 . ?
C17 S2 1.807(5) . ?
C16 C15 1.3900 . ?
C15 C14 1.3900 . ?
C14 C13 1.3900 . ?
C13 C12 1.3900 . ?
C12 C11 1.485(12) . ?
Ag1 N1 2.393(9) . ?
Ag1 N2 2.462(9) . ?
Ag1 S2 2.525(3) 4_575 ?
Ag1 S1 2.622(3) . ?
Ag1 S2 2.782(3) . ?
S1 C1 1.806(11) . ?
P1 F3 1.596(7) . ?
P1 F4 1.607(7) . ?
P1 F6 1.610(7) . ?
P1 F1 1.610(7) . ?
P1 F2 1.615(8) . ?
P1 F5 1.617(7) . ?
C9 N1 1.489(12) . ?
C9 C10 1.510(14) . ?
C10 N2 1.468(14) . ?
C8 N1 1.270(13) . ?
N2 C11 1.296(14) . ?
S2 C18 1.819(11) . ?
S2 Ag1 2.525(3) 4_576 ?

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 C2 C7 120.0 . . ?
C3 C2 S1 119.8(4) . . ?
C7 C2 S1 120.1(4) . . ?
C4 C3 C2 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 C8 113.8(6) . . ?
C2 C7 C8 126.1(6) . . ?
C16 C17 C12 120.0 . . ?
C16 C17 S2 118.8(4) . . ?
C12 C17 S2 121.1(4) . . ?
C17 C16 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C12 C17 120.0 . . ?
C13 C12 C11 114.2(6) . . ?
C17 C12 C11 125.8(6) . . ?
N1 Ag1 N2 74.8(3) . . ?
N1 Ag1 S2 131.3(2) . 4_575 ?
N2 Ag1 S2 104.3(2) . 4_575 ?
N1 Ag1 S1 74.3(2) . . ?
N2 Ag1 S1 138.1(2) . . ?
S2 Ag1 S1 117.32(9) 4_575 . ?
N1 Ag1 S2 123.0(2) . . ?
N2 Ag1 S2 69.4(2) . . ?
S2 Ag1 S2 100.08(9) 4_575 . ?
S1 Ag1 S2 105.97(8) . . ?
C1 S1 C2 103.9(5) . . ?
C1 S1 Ag1 115.7(4) . . ?
C2 S1 Ag1 103.4(2) . . ?
F3 P1 F4 89.9(4) . . ?
F3 P1 F6 179.5(4) . . ?
F4 P1 F6 90.5(4) . . ?
F3 P1 F1 90.8(4) . . ?
F4 P1 F1 179.2(4) . . ?
F6 P1 F1 88.8(4) . . ?
F3 P1 F2 90.1(4) . . ?
F4 P1 F2 89.9(4) . . ?
F6 P1 F2 89.7(4) . . ?
F1 P1 F2 89.8(4) . . ?
F3 P1 F5 90.2(4) . . ?
F4 P1 F5 89.7(4) . . ?
F6 P1 F5 90.1(4) . . ?
F1 P1 F5 90.6(4) . . ?
F2 P1 F5 179.5(5) . . ?
N1 C9 C10 111.4(8) . . ?
N2 C10 C9 111.9(9) . . ?
N1 C8 C7 125.9(9) . . ?
C8 N1 C9 117.7(9) . . ?
C8 N1 Ag1 130.4(7) . . ?
C9 N1 Ag1 110.3(6) . . ?
C11 N2 C10 115.6(9) . . ?
C11 N2 Ag1 134.3(7) . . ?
C10 N2 Ag1 103.5(6) . . ?
N2 C11 C12 127.9(9) . . ?
C17 S2 C18 104.3(4) . . ?
C17 S2 Ag1 103.4(2) . 4_576 ?
C18 S2 Ag1 104.6(4) . 4_576 ?
C17 S2 Ag1 111.8(2) . . ?
C18 S2 Ag1 123.9(4) . . ?
Ag1 S2 Ag1 106.83(10) 4_576 . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         2.334
_refine_diff_density_min         -2.416
_refine_diff_density_rms         0.202
####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1020950'
_audit_update_record             
;
2014-08-24 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 Ag N2 Se2, Cl O4'
_chemical_formula_sum            'C18 H20 Ag Cl N2 O4 Se2'
_chemical_formula_weight         629.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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   P2(1)/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                   10.488(2)
_cell_length_b                   23.158(5)
_cell_length_c                   8.6272(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.906(4)
_cell_angle_gamma                90.00
_cell_volume                     2042.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    4694
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      24.57

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224.00
_exptl_absorpt_coefficient_mu    4.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_T_max  0.308
_exptl_absorpt_process_details   'sadabs, bruker, 2008'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28967
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.11
_reflns_number_total             3643
_reflns_number_gt                2868
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0096P)²+2.9117P] 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     SHELXL
_refine_ls_extinction_coef       0.00094(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3643
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0550
_refine_ls_wR_factor_gt          0.0496
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.26114(3) 0.303269(13) 1.12188(4) 0.02285(10) Uani 1 1 d . . .
Se2 Se 0.39478(4) 0.260944(16) 0.92458(5) 0.02033(11) Uani 1 1 d . . .
Se1 Se 0.27990(4) 0.413532(18) 1.18528(5) 0.02926(13) Uani 1 1 d . . .
Cl1 Cl 0.75815(9) 0.36523(4) 0.52806(12) 0.0237(2) Uani 1 1 d . . .
O1 O 0.8822(3) 0.36552(13) 0.4840(3) 0.0387(8) Uani 1 1 d . . .
O2 O 0.7203(3) 0.42378(12) 0.5473(4) 0.0353(7) Uani 1 1 d . . .
O3 O 0.6621(3) 0.33867(14) 0.4063(4) 0.0607(11) Uani 1 1 d . . .
O4 O 0.7694(3) 0.33395(12) 0.6747(3) 0.0296(7) Uani 1 1 d . . .
N2 N 0.1180(3) 0.24857(14) 1.2268(4) 0.0201(7) Uani 1 1 d . . .
N1 N 0.0292(3) 0.35842(15) 1.0791(4) 0.0300(9) Uani 1 1 d . . .
C17 C 0.3609(4) 0.32551(16) 0.7787(5) 0.0227(9) Uani 1 1 d . . .
C16 C 0.4636(4) 0.35840(17) 0.7490(6) 0.0315(11) Uani 1 1 d . . .
H17 H 0.5496 0.3478 0.7932 0.038 Uiso 1 1 calc R . .
C15 C 0.4380(5) 0.40674(18) 0.6538(6) 0.0371(12) Uani 1 1 d . . .
H16 H 0.5072 0.4281 0.6323 0.044 Uiso 1 1 calc R . .
C14 C 0.3115(5) 0.42387(17) 0.5903(5) 0.0335(11) Uani 1 1 d . . .
H15 H 0.2952 0.4575 0.5301 0.040 Uiso 1 1 calc R . .
C13 C 0.2083(4) 0.39062(17) 0.6168(5) 0.0248(9) Uani 1 1 d . . .
H14 H 0.1227 0.4020 0.5735 0.030 Uiso 1 1 calc R . .
C12 C 0.2316(4) 0.34039(16) 0.7077(4) 0.0186(9) Uani 1 1 d . . .
C11 C 0.1181(4) 0.30623(17) 0.7274(4) 0.0201(9) Uani 1 1 d . . .
H13 H 0.0436 0.3255 0.7408 0.024 Uiso 1 1 calc R . .
C18 C 0.5724(4) 0.27969(18) 1.0371(5) 0.0328(11) Uani 1 1 d . . .
H19 H 0.6312 0.2736 0.9678 0.049 Uiso 1 1 calc R . .
H20 H 0.5972 0.2553 1.1288 0.049 Uiso 1 1 calc R . .
H18 H 0.5762 0.3194 1.0700 0.049 Uiso 1 1 calc R . .
C1 C 0.4580(5) 0.4393(2) 1.2000(6) 0.0584(17) Uani 1 1 d . . .
H3 H 0.4833 0.4311 1.1019 0.088 Uiso 1 1 calc R . .
H1 H 0.5155 0.4193 1.2855 0.088 Uiso 1 1 calc R . .
H2 H 0.4636 0.4801 1.2199 0.088 Uiso 1 1 calc R . .
C2 C 0.1943(4) 0.45270(16) 0.9935(4) 0.0241(10) Uani 1 1 d . . .
C3 C 0.2592(4) 0.49691(17) 0.9331(5) 0.0284(10) Uani 1 1 d . . .
H4 H 0.3460 0.5050 0.9806 0.034 Uiso 1 1 calc R . .
C4 C 0.1958(4) 0.52873(18) 0.8033(5) 0.0311(11) Uani 1 1 d . . .
H5 H 0.2402 0.5581 0.7638 0.037 Uiso 1 1 calc R . .
C5 C 0.0681(4) 0.51732(19) 0.7326(5) 0.0325(11) Uani 1 1 d . . .
H6 H 0.0258 0.5388 0.6449 0.039 Uiso 1 1 calc R . .
C6 C 0.0022(4) 0.47399(19) 0.7915(5) 0.0286(10) Uani 1 1 d . . .
H7 H -0.0848 0.4667 0.7430 0.034 Uiso 1 1 calc R . .
C7 C 0.0631(4) 0.44063(17) 0.9229(4) 0.0242(10) Uani 1 1 d . . .
C8 C -0.0150(4) 0.39582(18) 0.9752(5) 0.0267(10) Uani 1 1 d . . .
H8 H -0.1040 0.3948 0.9285 0.032 Uiso 1 1 calc R . .
C9 C -0.0622(4) 0.31616(18) 1.1186(5) 0.0307(11) Uani 1 1 d . . .
H10 H -0.0953 0.2918 1.0270 0.037 Uiso 1 1 calc R . .
H9 H -0.1358 0.3362 1.1449 0.037 Uiso 1 1 calc R . .
C10 C 0.0038(4) 0.27886(18) 1.2582(5) 0.0248(10) Uani 1 1 d . . .
H11 H 0.0309 0.3030 1.3517 0.030 Uiso 1 1 calc R . .
H12 H -0.0584 0.2508 1.2802 0.030 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 N2 2.299(3) . ?
Ag1 Se1 2.6096(7) . ?
Ag1 Se2 2.6246(6) . ?
Ag1 Se2 3.0594(6) 4_566 ?
Se2 C17 1.935(4) . ?
Se2 C18 1.947(4) . ?
Se2 Ag1 3.0595(6) 4_565 ?
Se1 C2 1.924(4) . ?
Se1 C1 1.938(5) . ?
Cl1 O3 1.423(3) . ?
Cl1 O2 1.433(3) . ?
Cl1 O1 1.435(3) . ?
Cl1 O4 1.440(3) . ?
N2 C11 1.269(5) 4_566 ?
N2 C10 1.465(5) . ?
N1 C8 1.259(5) . ?
N1 C9 1.463(5) . ?
C17 C16 1.389(5) . ?
C17 C12 1.401(5) . ?
C16 C15 1.379(6) . ?
C16 H17 0.9300 . ?
C15 C14 1.376(6) . ?
C15 H16 0.9300 . ?
C14 C13 1.388(6) . ?
C14 H15 0.9300 . ?
C13 C12 1.394(5) . ?
C13 H14 0.9300 . ?
C12 C11 1.470(5) . ?
C11 N2 1.269(5) 4_565 ?
C11 H13 0.9300 . ?
C18 H19 0.9600 . ?
C18 H20 0.9600 . ?
C18 H18 0.9600 . ?
C1 H3 0.9600 . ?
C1 H1 0.9600 . ?
C1 H2 0.9600 . ?
C2 C3 1.394(6) . ?
C2 C7 1.403(5) . ?
C3 C4 1.380(5) . ?
C3 H4 0.9300 . ?
C4 C5 1.368(6) . ?
C4 H5 0.9300 . ?
C5 C6 1.379(6) . ?
C5 H6 0.9300 . ?
C6 C7 1.402(5) . ?
C6 H7 0.9300 . ?
C7 C8 1.455(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.517(6) . ?
C9 H10 0.9700 . ?
C9 H9 0.9700 . ?
C10 H11 0.9700 . ?
C10 H12 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ag1 Se1 118.81(8) . . ?
N2 Ag1 Se2 122.68(8) . . ?
Se1 Ag1 Se2 118.372(18) . . ?
N2 Ag1 Se2 67.10(8) . 4_566 ?
Se1 Ag1 Se2 107.335(18) . 4_566 ?
Se2 Ag1 Se2 99.374(17) . 4_566 ?
C17 Se2 C18 99.66(18) . . ?
C17 Se2 Ag1 94.95(11) . . ?
C18 Se2 Ag1 100.56(13) . . ?
C17 Se2 Ag1 80.68(12) . 4_565 ?
C18 Se2 Ag1 137.62(13) . 4_565 ?
Ag1 Se2 Ag1 121.73(2) . 4_565 ?
C2 Se1 C1 99.73(19) . . ?
C2 Se1 Ag1 106.40(11) . . ?
C1 Se1 Ag1 109.95(16) . . ?
O3 Cl1 O2 109.03(19) . . ?
O3 Cl1 O1 109.9(2) . . ?
O2 Cl1 O1 108.49(18) . . ?
O3 Cl1 O4 109.68(19) . . ?
O2 Cl1 O4 110.18(18) . . ?
O1 Cl1 O4 109.52(17) . . ?
C11 N2 C10 118.6(3) 4_566 . ?
C11 N2 Ag1 123.5(3) 4_566 . ?
C10 N2 Ag1 116.2(2) . . ?
C8 N1 C9 118.0(4) . . ?
C16 C17 C12 120.0(4) . . ?
C16 C17 Se2 120.4(3) . . ?
C12 C17 Se2 119.6(3) . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H17 120.0 . . ?
C17 C16 H17 120.0 . . ?
C14 C15 C16 120.9(4) . . ?
C14 C15 H16 119.5 . . ?
C16 C15 H16 119.5 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H15 120.3 . . ?
C13 C14 H15 120.3 . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H14 119.7 . . ?
C12 C13 H14 119.7 . . ?
C13 C12 C17 118.9(4) . . ?
C13 C12 C11 118.0(3) . . ?
C17 C12 C11 123.2(3) . . ?
N2 C11 C12 122.5(3) 4_565 . ?
N2 C11 H13 118.7 4_565 . ?
C12 C11 H13 118.7 . . ?
Se2 C18 H19 109.5 . . ?
Se2 C18 H20 109.5 . . ?
H19 C18 H20 109.5 . . ?
Se2 C18 H18 109.5 . . ?
H19 C18 H18 109.5 . . ?
H20 C18 H18 109.5 . . ?
Se1 C1 H3 109.5 . . ?
Se1 C1 H1 109.5 . . ?
H3 C1 H1 109.5 . . ?
Se1 C1 H2 109.5 . . ?
H3 C1 H2 109.5 . . ?
H1 C1 H2 109.5 . . ?
C3 C2 C7 119.8(4) . . ?
C3 C2 Se1 119.7(3) . . ?
C7 C2 Se1 120.2(3) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H4 119.7 . . ?
C2 C3 H4 119.7 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H5 119.8 . . ?
C3 C4 H5 119.8 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H6 120.1 . . ?
C6 C5 H6 120.1 . . ?
C5 C6 C7 121.5(4) . . ?
C5 C6 H7 119.2 . . ?
C7 C6 H7 119.2 . . ?
C6 C7 C2 117.9(4) . . ?
C6 C7 C8 117.2(4) . . ?
C2 C7 C8 125.0(4) . . ?
N1 C8 C7 124.6(4) . . ?
N1 C8 H8 117.7 . . ?
C7 C8 H8 117.7 . . ?
N1 C9 C10 111.0(3) . . ?
N1 C9 H10 109.4 . . ?
C10 C9 H10 109.4 . . ?
N1 C9 H9 109.4 . . ?
C10 C9 H9 109.4 . . ?
H10 C9 H9 108.0 . . ?
N2 C10 C9 111.9(3) . . ?
N2 C10 H11 109.2 . . ?
C9 C10 H11 109.2 . . ?
N2 C10 H12 109.2 . . ?
C9 C10 H12 109.2 . . ?
H11 C10 H12 107.9 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.11
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1020951'
_audit_update_record             
;
2014-08-24 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
_audit_creation_date             2014-05-20
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H40 Ag2 N4 Se4, 2(F6 P)'
_chemical_formula_sum            'C36 H40 Ag2 F12 N4 P2 Se4'
_chemical_formula_weight         1350.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H40Ag2F12N4P2Se4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   8.51314(10)
_cell_length_b                   22.6458(3)
_cell_length_c                   22.5566(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0482(12)
_cell_angle_gamma                90.00
_cell_volume                     4305.79(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6732
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.7800
_cell_measurement_theta_min      3.4930
_exptl_absorpt_coefficient_mu    4.451
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12766
_diffrn_reflns_theta_full        23.05
_diffrn_reflns_theta_max         23.05
_diffrn_reflns_theta_min         2.96
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9160
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9946
_diffrn_measured_fraction_theta_max 0.9946
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   22.00   1.0000    8.1000
omega____ theta____ kappa____ phi______ frames
    -       -2.9934  -38.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega    4.00   68.00   1.0000    8.1000
omega____ theta____ kappa____ phi______ frames
    -        4.8684   38.0000  -60.0000 64

#__ type_ start__ end____ width___ exp.time_
  3 omega    4.00   70.00   1.0000    8.1000
omega____ theta____ kappa____ phi______ frames
    -        4.8684   57.0000    0.0000 66

#__ type_ start__ end____ width___ exp.time_
  4 omega    4.00   48.00   1.0000    8.1000
omega____ theta____ kappa____ phi______ frames
    -        4.8684   57.0000  120.0000 44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0069065000
_diffrn_orient_matrix_UB_12      -0.0308964000
_diffrn_orient_matrix_UB_13      -0.0048980000
_diffrn_orient_matrix_UB_21      -0.0213295000
_diffrn_orient_matrix_UB_22      0.0050185000
_diffrn_orient_matrix_UB_23      -0.0311183000
_diffrn_orient_matrix_UB_31      0.0810962000
_diffrn_orient_matrix_UB_32      -0.0013123000
_diffrn_orient_matrix_UB_33      -0.0039935000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4046
_reflns_number_total             6030
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     18.81
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.671
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         6030
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0214
_refine_ls_restrained_S_all      0.671
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0336P)²+30.6666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0534
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 0.59879(4) 0.710358(15) 0.613658(15) 0.01546(11) Uani 1 1 d . . .
Ag1 Ag 0.05781(4) 0.824764(15) 0.616005(15) 0.01539(11) Uani 1 1 d . . .
Se4 Se 0.83238(5) 0.77299(2) 0.668064(19) 0.01197(13) Uani 1 1 d . . .
Se2 Se 0.32221(5) 0.75830(2) 0.651573(19) 0.01177(13) Uani 1 1 d . . .
Se3 Se 0.49292(5) 0.60291(2) 0.58791(2) 0.01494(13) Uani 1 1 d . . .
Se1 Se 0.14287(5) 0.93686(2) 0.63567(2) 0.01505(13) Uani 1 1 d . . .
P1 P 0.19201(14) 0.63416(6) 0.36641(5) 0.0171(3) Uani 1 1 d . . .
P2 P 0.65025(14) 0.62745(6) 0.83205(5) 0.0163(3) Uani 1 1 d . . .
F3 F 0.1132(3) 0.56958(12) 0.35895(12) 0.0307(7) Uani 1 1 d . . .
F9 F 0.4773(3) 0.65190(12) 0.83889(11) 0.0256(7) Uani 1 1 d . . .
F5 F 0.2694(3) 0.69843(11) 0.37333(11) 0.0244(7) Uani 1 1 d . . .
F10 F 0.5718(3) 0.56867(11) 0.80116(11) 0.0261(7) Uani 1 1 d . . .
F2 F 0.0236(3) 0.66152(12) 0.37525(11) 0.0254(7) Uani 1 1 d . . .
F8 F 0.7273(3) 0.68609(12) 0.86303(12) 0.0276(7) Uani 1 1 d . . .
F1 F 0.2327(3) 0.62443(12) 0.43697(11) 0.0314(7) Uani 1 1 d . . .
F7 F 0.6598(3) 0.59648(12) 0.89616(11) 0.0287(7) Uani 1 1 d . . .
F6 F 0.1506(3) 0.64428(11) 0.29560(10) 0.0190(6) Uani 1 1 d . . .
F12 F 0.6397(3) 0.65762(12) 0.76755(11) 0.0247(7) Uani 1 1 d . . .
F11 F 0.8235(3) 0.60342(12) 0.82557(12) 0.0301(7) Uani 1 1 d . . .
F4 F 0.3595(3) 0.60645(13) 0.35733(12) 0.0326(7) Uani 1 1 d . . .
C20 C 0.6279(5) 0.5781(2) 0.53067(18) 0.0100(11) Uani 1 1 d . . .
C17 C 0.2146(5) 0.68324(19) 0.6556(2) 0.0116(11) Uani 1 1 d . . .
N4 N 0.6524(4) 0.82333(17) 0.56481(15) 0.0138(9) Uani 1 1 d . . .
C2 C -0.0516(5) 0.97179(19) 0.5992(2) 0.0126(11) Uani 1 1 d . . .
C36 C 0.9265(5) 0.7397(2) 0.74435(19) 0.0154(11) Uani 1 1 d . . .
H36a H 0.8481 0.7381 0.7710 0.023 Uiso 1 1 calc R . .
H36b H 1.0134 0.7640 0.7615 0.023 Uiso 1 1 calc R . .
H36c H 0.9643 0.7005 0.7381 0.023 Uiso 1 1 calc R . .
C12 C 0.1033(5) 0.6635(2) 0.6080(2) 0.0142(11) Uani 1 1 d . . .
N1 N 0.0248(4) 0.86840(17) 0.51895(16) 0.0137(9) Uani 1 1 d . . .
N2 N 0.1113(4) 0.74430(17) 0.53770(16) 0.0142(9) Uani 1 1 d . . .
C23 C 0.8194(5) 0.5377(2) 0.4483(2) 0.0167(12) Uani 1 1 d . . .
H23 H 0.8862 0.5252 0.4215 0.020 Uiso 1 1 calc R . .
C4 C -0.2602(5) 1.0434(2) 0.6038(2) 0.0189(12) Uani 1 1 d . . .
H4 H -0.3098 1.0709 0.6255 0.023 Uiso 1 1 calc R . .
C31 C 0.5718(5) 0.9299(2) 0.6763(2) 0.0151(11) Uani 1 1 d . . .
H31 H 0.5058 0.9536 0.6499 0.018 Uiso 1 1 calc R . .
C16 C 0.2506(5) 0.6490(2) 0.7066(2) 0.0178(12) Uani 1 1 d . . .
H16 H 0.3254 0.6622 0.7378 0.021 Uiso 1 1 calc R . .
N3 N 0.5534(4) 0.71110(16) 0.50766(16) 0.0140(9) Uani 1 1 d . . .
C14 C 0.0646(6) 0.5753(2) 0.6654(2) 0.0212(12) Uani 1 1 d . . .
H14 H 0.0134 0.5394 0.6689 0.025 Uiso 1 1 calc R . .
C22 C 0.7867(5) 0.5012(2) 0.4943(2) 0.0181(12) Uani 1 1 d . . .
H22 H 0.8286 0.4632 0.4977 0.022 Uiso 1 1 calc R . .
C25 C 0.6555(5) 0.6145(2) 0.48300(19) 0.0121(11) Uani 1 1 d . . .
C24 C 0.7516(5) 0.5925(2) 0.4431(2) 0.0188(12) Uani 1 1 d . . .
H24 H 0.7707 0.6163 0.4113 0.023 Uiso 1 1 calc R . .
C6 C -0.2492(5) 0.9897(2) 0.5137(2) 0.0160(11) Uani 1 1 d . . .
H6 H -0.2905 0.9823 0.4740 0.019 Uiso 1 1 calc R . .
C15 C 0.1760(5) 0.5955(2) 0.7112(2) 0.0198(12) Uani 1 1 d . . .
H15 H 0.2010 0.5728 0.7456 0.024 Uiso 1 1 calc R . .
C7 C -0.1142(5) 0.95849(19) 0.53959(19) 0.0115(11) Uani 1 1 d . . .
C34 C 0.7678(5) 0.8600(2) 0.7547(2) 0.0165(11) Uani 1 1 d . . .
H34 H 0.8337 0.8366 0.7814 0.020 Uiso 1 1 calc R . .
C8 C -0.0511(5) 0.9148(2) 0.5010(2) 0.0144(11) Uani 1 1 d . . .
H8 H -0.0680 0.9218 0.4600 0.017 Uiso 1 1 calc R . .
C18 C 0.3974(5) 0.7723(2) 0.73613(19) 0.0177(11) Uani 1 1 d . . .
H18a H 0.4873 0.7474 0.7487 0.027 Uiso 1 1 calc R . .
H18b H 0.3142 0.7633 0.7594 0.027 Uiso 1 1 calc R . .
H18c H 0.4277 0.8129 0.7419 0.027 Uiso 1 1 calc R . .
C27 C 0.4898(5) 0.7677(2) 0.4845(2) 0.0164(11) Uani 1 1 d . . .
H27a H 0.3925 0.7760 0.5008 0.020 Uiso 1 1 calc R . .
H27b H 0.4642 0.7652 0.4413 0.020 Uiso 1 1 calc R . .
C9 C 0.0839(5) 0.8321(2) 0.4725(2) 0.0163(11) Uani 1 1 d . . .
H9a H 0.1977 0.8375 0.4752 0.020 Uiso 1 1 calc R . .
H9b H 0.0360 0.8460 0.4335 0.020 Uiso 1 1 calc R . .
C10 C 0.0489(6) 0.7674(2) 0.47778(19) 0.0159(11) Uani 1 1 d . . .
H10a H -0.0649 0.7613 0.4703 0.019 Uiso 1 1 calc R . .
H10b H 0.0962 0.7458 0.4477 0.019 Uiso 1 1 calc R . .
C35 C 0.7351(5) 0.8436(2) 0.6952(2) 0.0137(11) Uani 1 1 d . . .
C5 C -0.3220(5) 1.0309(2) 0.5454(2) 0.0163(11) Uani 1 1 d . . .
H5 H -0.4127 1.0503 0.5275 0.020 Uiso 1 1 calc R . .
C3 C -0.1255(5) 1.0152(2) 0.6298(2) 0.0159(11) Uani 1 1 d . . .
H3 H -0.0823 1.0251 0.6687 0.019 Uiso 1 1 calc R . .
C28 C 0.6055(5) 0.8178(2) 0.5003(2) 0.0167(11) Uani 1 1 d . . .
H28a H 0.6992 0.8111 0.4812 0.020 Uiso 1 1 calc R . .
H28b H 0.5571 0.8544 0.4848 0.020 Uiso 1 1 calc R . .
C13 C 0.0304(5) 0.6090(2) 0.6144(2) 0.0177(12) Uani 1 1 d . . .
H13 H -0.0436 0.5951 0.5833 0.021 Uiso 1 1 calc R . .
C30 C 0.6369(5) 0.8788(2) 0.65480(19) 0.0109(11) Uani 1 1 d . . .
C21 C 0.6917(5) 0.5212(2) 0.5351(2) 0.0150(11) Uani 1 1 d . . .
H21 H 0.6701 0.4964 0.5659 0.018 Uiso 1 1 calc R . .
C11 C 0.0574(5) 0.6948(2) 0.5510(2) 0.0188(12) Uani 1 1 d . . .
H11 H -0.0170 0.6768 0.5226 0.023 Uiso 1 1 calc R . .
C26 C 0.5901(5) 0.6737(2) 0.4696(2) 0.0149(11) Uani 1 1 d . . .
H26 H 0.5738 0.6850 0.4296 0.018 Uiso 1 1 calc R . .
C33 C 0.7031(6) 0.9110(2) 0.7744(2) 0.0220(12) Uani 1 1 d . . .
H33 H 0.7272 0.9220 0.8144 0.026 Uiso 1 1 calc R . .
C32 C 0.6032(6) 0.9459(2) 0.7358(2) 0.0204(12) Uani 1 1 d . . .
H32 H 0.5577 0.9797 0.7496 0.024 Uiso 1 1 calc R . .
C29 C 0.6002(5) 0.8674(2) 0.5906(2) 0.0142(11) Uani 1 1 d . . .
H29 H 0.5349 0.8940 0.5673 0.017 Uiso 1 1 calc R . .
C1 C 0.1513(6) 0.9648(2) 0.71710(19) 0.0232(12) Uani 1 1 d . . .
H1a H 0.0549 0.9543 0.7320 0.035 Uiso 1 1 calc R . .
H1b H 0.1636 1.0069 0.7180 0.035 Uiso 1 1 calc R . .
H1c H 0.2398 0.9469 0.7417 0.035 Uiso 1 1 calc R . .
C19 C 0.5529(7) 0.5458(2) 0.6512(2) 0.0315(14) Uani 1 1 d . . .
H19a H 0.6664 0.5440 0.6600 0.047 Uiso 1 1 calc R . .
H19b H 0.5125 0.5076 0.6384 0.047 Uiso 1 1 calc R . .
H19c H 0.5093 0.5574 0.6865 0.047 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
Ag2 Se4 2.6055(6) . ?
Ag2 Se2 2.8316(5) . ?
Ag2 Se3 2.6312(6) . ?
Ag2 N3 2.368(4) . ?
Ag1 Se4 2.6585(5) 1_455 ?
Ag1 Se2 2.7332(6) . ?
Ag1 Se1 2.6599(6) . ?
Ag1 N1 2.382(4) . ?
Ag1 N2 2.621(4) . ?
Se4 Ag1 2.6585(5) 1_655 ?
Se4 C36 1.946(4) . ?
Se4 C35 1.939(4) . ?
Se2 C17 1.939(4) . ?
Se2 C18 1.951(4) . ?
Se3 C20 1.928(4) . ?
Se3 C19 1.942(5) . ?
Se1 C2 1.913(4) . ?
Se1 C1 1.934(4) . ?
P1 F3 1.608(3) . ?
P1 F5 1.596(3) . ?
P1 F2 1.600(3) . ?
P1 F1 1.596(3) . ?
P1 F6 1.603(3) . ?
P1 F4 1.597(3) . ?
P2 F9 1.601(3) . ?
P2 F10 1.604(3) . ?
P2 F8 1.598(3) . ?
P2 F7 1.599(3) . ?
P2 F12 1.599(3) . ?
P2 F11 1.598(3) . ?
C20 C25 1.401(6) . ?
C20 C21 1.397(6) . ?
C17 C12 1.403(6) . ?
C17 C16 1.384(6) . ?
N4 C28 1.459(6) . ?
N4 C29 1.267(6) . ?
C2 C7 1.408(6) . ?
C2 C3 1.400(6) . ?
C12 C13 1.397(6) . ?
C12 C11 1.474(7) . ?
N1 C8 1.270(6) . ?
N1 C9 1.473(6) . ?
N2 C10 1.477(6) . ?
N2 C11 1.262(6) . ?
C23 C22 1.385(6) . ?
C23 C24 1.366(7) . ?
C4 C5 1.376(6) . ?
C4 C3 1.371(7) . ?
C31 C30 1.398(6) . ?
C31 C32 1.379(6) . ?
C16 C15 1.379(7) . ?
N3 C27 1.459(6) . ?
N3 C26 1.276(6) . ?
C14 C15 1.379(7) . ?
C14 C13 1.378(6) . ?
C22 C21 1.385(6) . ?
C25 C24 1.391(6) . ?
C25 C26 1.467(7) . ?
C6 C7 1.405(6) . ?
C6 C5 1.376(6) . ?
C7 C8 1.467(6) . ?
C34 C35 1.383(6) . ?
C34 C33 1.380(7) . ?
C27 C28 1.511(6) . ?
C9 C10 1.503(6) . ?
C35 C30 1.397(6) . ?
C30 C29 1.461(6) . ?
C33 C32 1.378(7) . ?

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
Se4 Ag2 Se2 105.138(17) . . ?
Se4 Ag2 Se3 145.35(2) . . ?
Se3 Ag2 Se2 98.486(17) . . ?
N3 Ag2 Se4 118.52(9) . . ?
N3 Ag2 Se2 106.10(9) . . ?
N3 Ag2 Se3 77.37(9) . . ?
Se4 Ag1 Se2 104.075(17) 1_455 . ?
Se4 Ag1 Se1 122.940(18) 1_455 . ?
Se1 Ag1 Se2 106.431(18) . . ?
N1 Ag1 Se4 126.10(9) . 1_455 ?
N1 Ag1 Se2 118.98(9) . . ?
N1 Ag1 Se1 75.62(9) . . ?
N1 Ag1 N2 71.24(12) . . ?
N2 Ag1 Se4 101.26(9) . 1_455 ?
N2 Ag1 Se2 66.51(8) . . ?
N2 Ag1 Se1 134.98(9) . . ?
Ag2 Se4 Ag1 125.63(2) . 1_655 ?
C36 Se4 Ag2 113.46(14) . . ?
C36 Se4 Ag1 109.17(13) . 1_655 ?
C35 Se4 Ag2 105.43(13) . . ?
C35 Se4 Ag1 98.16(12) . 1_655 ?
C35 Se4 C36 100.49(19) . . ?
Ag1 Se2 Ag2 143.895(19) . . ?
C17 Se2 Ag2 95.55(12) . . ?
C17 Se2 Ag1 96.98(13) . . ?
C17 Se2 C18 100.86(19) . . ?
C18 Se2 Ag2 100.63(14) . . ?
C18 Se2 Ag1 109.98(14) . . ?
C20 Se3 Ag2 101.51(13) . . ?
C20 Se3 C19 100.3(2) . . ?
C19 Se3 Ag2 114.04(17) . . ?
C2 Se1 Ag1 97.12(13) . . ?
C2 Se1 C1 100.8(2) . . ?
C1 Se1 Ag1 116.31(15) . . ?
F5 P1 F3 179.53(18) . . ?
F5 P1 F2 89.97(15) . . ?
F5 P1 F1 89.97(15) . . ?
F5 P1 F6 89.83(14) . . ?
F2 P1 F3 89.82(15) . . ?
F1 P1 F3 90.46(15) . . ?
F1 P1 F2 90.14(15) . . ?
F6 P1 F3 89.74(14) . . ?
F6 P1 F2 89.60(14) . . ?
F6 P1 F1 179.67(18) . . ?
F4 P1 F3 89.80(16) . . ?
F4 P1 F5 90.41(15) . . ?
F4 P1 F2 179.58(18) . . ?
F4 P1 F1 90.03(16) . . ?
F4 P1 F6 90.23(14) . . ?
F9 P2 F10 89.78(15) . . ?
F9 P2 F8 89.83(15) . . ?
F9 P2 F11 179.55(19) . . ?
F8 P2 F10 179.58(17) . . ?
F7 P2 F9 89.73(15) . . ?
F7 P2 F10 89.67(15) . . ?
F7 P2 F8 90.18(15) . . ?
F7 P2 F11 90.16(15) . . ?
F12 P2 F9 90.26(14) . . ?
F12 P2 F10 89.57(14) . . ?
F12 P2 F8 90.58(15) . . ?
F12 P2 F7 179.24(17) . . ?
F12 P2 F11 89.85(15) . . ?
F11 P2 F10 90.65(15) . . ?
F11 P2 F8 89.74(15) . . ?
C25 C20 Se3 121.5(3) . . ?
C21 C20 Se3 118.9(3) . . ?
C21 C20 C25 119.5(4) . . ?
C12 C17 Se2 121.1(3) . . ?
C16 C17 Se2 118.6(3) . . ?
C16 C17 C12 120.3(4) . . ?
C29 N4 C28 117.5(4) . . ?
C7 C2 Se1 120.8(3) . . ?
C7 C2 C3 119.0(4) . . ?
C3 C2 Se1 120.0(3) . . ?
C17 C12 C11 125.6(4) . . ?
C13 C12 C17 117.7(4) . . ?
C13 C12 C11 116.6(4) . . ?
C8 N1 Ag1 128.7(3) . . ?
C8 N1 C9 116.4(4) . . ?
C9 N1 Ag1 114.4(3) . . ?
C10 N2 Ag1 107.2(3) . . ?
C11 N2 Ag1 110.7(3) . . ?
C11 N2 C10 115.8(4) . . ?
C24 C23 C22 118.7(4) . . ?
C3 C4 C5 119.9(4) . . ?
C32 C31 C30 121.5(4) . . ?
C17 C16 C15 120.2(4) . . ?
C27 N3 Ag2 111.6(3) . . ?
C26 N3 Ag2 130.9(3) . . ?
C26 N3 C27 117.1(4) . . ?
C15 C14 C13 119.0(4) . . ?
C23 C22 C21 120.0(4) . . ?
C20 C25 C26 126.6(4) . . ?
C24 C25 C20 117.6(4) . . ?
C24 C25 C26 115.8(4) . . ?
C23 C24 C25 123.3(4) . . ?
C5 C6 C7 121.8(4) . . ?
C14 C15 C16 120.7(5) . . ?
C2 C7 C6 117.9(4) . . ?
C2 C7 C8 126.1(4) . . ?
C6 C7 C8 116.0(4) . . ?
C35 C34 C33 120.2(4) . . ?
N1 C8 C7 125.5(4) . . ?
N3 C27 C28 112.2(4) . . ?
N1 C9 C10 113.4(4) . . ?
N2 C10 C9 111.6(4) . . ?
C34 C35 Se4 119.4(3) . . ?
C34 C35 C30 120.0(4) . . ?
C30 C35 Se4 120.6(3) . . ?
C6 C5 C4 119.8(4) . . ?
C4 C3 C2 121.5(4) . . ?
N4 C28 C27 112.2(4) . . ?
C14 C13 C12 122.0(4) . . ?
C31 C30 C29 116.8(4) . . ?
C35 C30 C31 118.4(4) . . ?
C35 C30 C29 124.8(4) . . ?
C20 C21 C22 120.8(4) . . ?
N2 C11 C12 125.1(4) . . ?
N3 C26 C25 126.1(4) . . ?
C32 C33 C34 121.0(4) . . ?
C33 C32 C31 118.8(4) . . ?
N4 C29 C30 123.7(4) . . ?

