# Electronic Supplementary Material for rystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Shim Sung Lee'
_publ_contact_author_email       SSLEE@GNU.AC.KR

_publ_section_title              
;
Molecular botanical garden: assembly of supramolecular
silver(I) and mercury(II) complexes of NS2-donor macrocycles with
flower-, leaf- and tree-shaped structures
;
loop_
_publ_author_name
'Shim Sung Lee.'
'Minhye Jo.'
'So Young Lee.'
'Jai Young Lee.'
;
Sunhong Park
;

# Attachment 'Cifs.cif'

data_Complex1
_database_code_depnum_ccdc_archive 'CCDC 682706'

_audit_creation_method           SHELXTL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H102 Ag6 F36 N6 P6 S12'
_chemical_formula_weight         2953.36

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           Cubic
_symmetry_space_group_name_H-M   Ia-3d

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

_cell_length_a                   36.322(3)
_cell_length_b                   36.322(3)
_cell_length_c                   36.322(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     47921(8)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9498
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      28.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_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    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             23424
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            145662
_diffrn_reflns_av_R_equivalents  0.1461
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         28.46
_reflns_number_total             5010
_reflns_number_gt                3939
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0630P)²+109.9608P] 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         5010
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1266
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_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 0.525679(7) 0.064676(7) 0.094309(7) 0.03735(11) Uani 1 1 d . . .
P1 P 0.5000 0.2500 0.03397(5) 0.0618(5) Uani 1 2 d S . .
P2 P 0.5000 0.0000 0.0000 0.0327(4) Uani 1 6 d S . .
P3 P 0.58305(3) -0.08305(3) 0.08305(3) 0.0486(4) Uani 1 3 d S . .
F1 F 0.5000 0.2500 0.07744(14) 0.1035(17) Uani 1 2 d S . .
F2 F 0.52596(12) 0.28542(10) 0.03489(12) 0.1047(13) Uani 1 1 d . . .
F3 F 0.46556(13) 0.27488(12) 0.03443(17) 0.1388(19) Uani 1 1 d . . .
F4 F 0.5000 0.2500 -0.00813(16) 0.166(3) Uani 1 2 d S . .
F5 F 0.52894(8) 0.01458(8) 0.02919(8) 0.0652(7) Uani 1 1 d . . .
F6 F 0.59160(10) -0.07483(11) 0.12494(8) 0.0861(10) Uani 1 1 d . . .
F7 F 0.59025(8) -0.04056(7) 0.07364(8) 0.0641(7) Uani 1 1 d . . .
S1 S 0.46030(2) 0.03631(2) 0.10288(2) 0.03169(18) Uani 1 1 d . . .
S2 S 0.55121(3) 0.08957(3) 0.15680(3) 0.0465(2) Uani 1 1 d . . .
N1 N 0.54107(9) 0.00914(9) 0.12300(9) 0.0436(7) Uani 1 1 d . . .
H1 H 0.5490 -0.0076 0.1045 0.052 Uiso 1 1 calc R . .
C1 C 0.45254(10) 0.10090(10) 0.13859(10) 0.0381(8) Uani 1 1 d . . .
C2 C 0.44475(10) 0.06067(10) 0.14428(10) 0.0403(8) Uani 1 1 d . . .
H2A H 0.4181 0.0567 0.1481 0.048 Uiso 1 1 calc R . .
H2B H 0.4581 0.0515 0.1662 0.048 Uiso 1 1 calc R . .
C3 C 0.47543(12) -0.00851(10) 0.11876(11) 0.0442(8) Uani 1 1 d . . .
H3A H 0.4553 -0.0199 0.1332 0.053 Uiso 1 1 calc R . .
H3B H 0.4801 -0.0244 0.0971 0.053 Uiso 1 1 calc R . .
C4 C 0.50956(12) -0.00738(11) 0.14199(11) 0.0483(9) Uani 1 1 d . . .
H4A H 0.5044 0.0069 0.1646 0.058 Uiso 1 1 calc R . .
H4B H 0.5160 -0.0328 0.1495 0.058 Uiso 1 1 calc R . .
C5 C 0.57251(13) 0.01606(14) 0.14789(15) 0.0643(13) Uani 1 1 d . . .
H5A H 0.5940 0.0235 0.1329 0.077 Uiso 1 1 calc R . .
H5B H 0.5789 -0.0072 0.1605 0.077 Uiso 1 1 calc R . .
C6 C 0.56544(14) 0.04532(14) 0.17658(14) 0.0635(13) Uani 1 1 d . . .
H6A H 0.5882 0.0491 0.1912 0.076 Uiso 1 1 calc R . .
H6B H 0.5460 0.0366 0.1936 0.076 Uiso 1 1 calc R . .
C7 C 0.50837(12) 0.10130(13) 0.18144(11) 0.0521(10) Uani 1 1 d . . .
H7A H 0.4972 0.0787 0.1918 0.062 Uiso 1 1 calc R . .
H7B H 0.5140 0.1182 0.2021 0.062 Uiso 1 1 calc R . .
C8 C 0.48199(10) 0.11921(11) 0.15563(10) 0.0411(8) Uani 1 1 d . . .
C9 C 0.48734(12) 0.15595(11) 0.14727(13) 0.0528(10) Uani 1 1 d . . .
H9A H 0.5068 0.1688 0.1591 0.063 Uiso 1 1 calc R . .
C10 C 0.46556(12) 0.17469(11) 0.12245(15) 0.0573(11) Uani 1 1 d . . .
H10A H 0.4704 0.1998 0.1168 0.069 Uiso 1 1 calc R . .
C11 C 0.43696(12) 0.15650(12) 0.10613(13) 0.0538(10) Uani 1 1 d . . .
H11A H 0.4217 0.1690 0.0890 0.065 Uiso 1 1 calc R . .
C12 C 0.43010(10) 0.12014(11) 0.11442(11) 0.0431(8) Uani 1 1 d . . .
H12A H 0.4097 0.1080 0.1034 0.052 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 2.338(3) . ?
Ag1 S1 2.4515(9) 60_656 ?
Ag1 S1 2.6071(9) . ?
Ag1 S2 2.6135(11) . ?
P1 F4 1.529(6) . ?
P1 F3 1.544(4) 26_554 ?
P1 F3 1.544(4) . ?
P1 F1 1.579(5) . ?
P1 F2 1.596(4) 26_554 ?
P1 F2 1.596(4) . ?
P2 F5 1.584(2) 49_655 ?
P2 F5 1.584(2) 12_554 ?
P2 F5 1.584(2) . ?
P2 F5 1.584(2) 6 ?
P2 F5 1.584(2) 54_655 ?
P2 F5 1.584(2) 60_656 ?
P3 F6 1.581(3) 12_554 ?
P3 F6 1.581(3) . ?
P3 F6 1.581(3) 6 ?
P3 F7 1.602(3) 6 ?
P3 F7 1.602(3) 12_554 ?
P3 F7 1.602(3) . ?
S1 C3 1.813(4) . ?
S1 C2 1.834(3) . ?
S1 Ag1 2.4515(9) 54_655 ?
S2 C6 1.835(5) . ?
S2 C7 1.845(5) . ?
N1 C4 1.465(5) . ?
N1 C5 1.478(5) . ?
C1 C12 1.387(6) . ?
C1 C8 1.403(5) . ?
C1 C2 1.503(5) . ?
C3 C4 1.500(6) . ?
C5 C6 1.511(7) . ?
C7 C8 1.490(6) . ?
C8 C9 1.382(6) . ?
C9 C10 1.379(7) . ?
C10 C11 1.366(7) . ?
C11 C12 1.378(6) . ?

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 S1 144.23(9) . 60_656 ?
N1 Ag1 S1 79.84(8) . . ?
S1 Ag1 S1 117.63(2) 60_656 . ?
N1 Ag1 S2 80.01(8) . . ?
S1 Ag1 S2 116.81(3) 60_656 . ?
S1 Ag1 S2 110.87(3) . . ?
F4 P1 F3 90.6(2) . 26_554 ?
F4 P1 F3 90.6(2) . . ?
F3 P1 F3 178.8(5) 26_554 . ?
F4 P1 F1 180.0 . . ?
F3 P1 F1 89.4(2) 26_554 . ?
F3 P1 F1 89.4(2) . . ?
F4 P1 F2 91.20(17) . 26_554 ?
F3 P1 F2 90.4(2) 26_554 26_554 ?
F3 P1 F2 89.6(2) . 26_554 ?
F1 P1 F2 88.80(17) . 26_554 ?
F4 P1 F2 91.20(17) . . ?
F3 P1 F2 89.6(2) 26_554 . ?
F3 P1 F2 90.4(2) . . ?
F1 P1 F2 88.80(17) . . ?
F2 P1 F2 177.6(3) 26_554 . ?
F5 P2 F5 89.92(15) 49_655 12_554 ?
F5 P2 F5 180.0(2) 49_655 . ?
F5 P2 F5 90.08(15) 12_554 . ?
F5 P2 F5 89.92(15) 49_655 6 ?
F5 P2 F5 90.08(15) 12_554 6 ?
F5 P2 F5 90.08(15) . 6 ?
F5 P2 F5 90.08(15) 49_655 54_655 ?
F5 P2 F5 89.92(15) 12_554 54_655 ?
F5 P2 F5 89.92(15) . 54_655 ?
F5 P2 F5 180.0(2) 6 54_655 ?
F5 P2 F5 90.08(15) 49_655 60_656 ?
F5 P2 F5 180.0(2) 12_554 60_656 ?
F5 P2 F5 89.92(15) . 60_656 ?
F5 P2 F5 89.92(15) 6 60_656 ?
F5 P2 F5 90.08(15) 54_655 60_656 ?
F6 P3 F6 91.7(2) 12_554 . ?
F6 P3 F6 91.7(2) 12_554 6 ?
F6 P3 F6 91.7(2) . 6 ?
F6 P3 F7 89.53(17) 12_554 6 ?
F6 P3 F7 178.2(2) . 6 ?
F6 P3 F7 89.50(17) 6 6 ?
F6 P3 F7 89.50(17) 12_554 12_554 ?
F6 P3 F7 89.53(17) . 12_554 ?
F6 P3 F7 178.2(2) 6 12_554 ?
F7 P3 F7 89.22(17) 6 12_554 ?
F6 P3 F7 178.2(2) 12_554 . ?
F6 P3 F7 89.50(17) . . ?
F6 P3 F7 89.53(17) 6 . ?
F7 P3 F7 89.22(17) 6 . ?
F7 P3 F7 89.22(17) 12_554 . ?
C3 S1 C2 105.41(18) . . ?
C3 S1 Ag1 106.49(13) . 54_655 ?
C2 S1 Ag1 106.92(13) . 54_655 ?
C3 S1 Ag1 96.71(13) . . ?
C2 S1 Ag1 100.82(11) . . ?
Ag1 S1 Ag1 137.03(3) 54_655 . ?
C6 S2 C7 104.5(2) . . ?
C6 S2 Ag1 97.87(15) . . ?
C7 S2 Ag1 101.65(13) . . ?
C4 N1 C5 112.7(4) . . ?
C4 N1 Ag1 112.1(2) . . ?
C5 N1 Ag1 108.1(3) . . ?
C12 C1 C8 119.2(3) . . ?
C12 C1 C2 117.8(3) . . ?
C8 C1 C2 122.9(4) . . ?
C1 C2 S1 107.4(2) . . ?
C4 C3 S1 113.9(3) . . ?
N1 C4 C3 113.1(3) . . ?
N1 C5 C6 114.2(4) . . ?
C5 C6 S2 113.2(3) . . ?
C8 C7 S2 109.8(3) . . ?
C9 C8 C1 117.9(4) . . ?
C9 C8 C7 118.0(4) . . ?
C1 C8 C7 124.1(4) . . ?
C10 C9 C8 122.6(4) . . ?
C11 C10 C9 118.8(4) . . ?
C10 C11 C12 120.4(4) . . ?
C11 C12 C1 121.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.46
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.107

#################################################

# start Validation Reply Form
_vrf_PLAT601_Complex1            
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 4828.00 A**3
RESPONSE: Modeling of solvent molecules in complex 1 proved to be
impossible because of severe disorder.
Therefore, the SQUEEZE subroutine in the PLATON was
used to mask the electron density.
;
# end Validation Reply Form
#################################################

data_Complex2
_database_code_depnum_ccdc_archive 'CCDC 682707'

_audit_creation_method           SHELXTL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H76 Ag3 F18 N4 P3 S8'
_chemical_formula_weight         1808.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           Triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   11.4605(5)
_cell_length_b                   11.6121(6)
_cell_length_c                   13.1785(6)
_cell_angle_alpha                90.294(1)
_cell_angle_beta                 99.549(1)
_cell_angle_gamma                94.075(1)
_cell_volume                     1724.87(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6445
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.21

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             910
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
Ratio of minimum to maximum apparent transmission: 0.879943
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10668
_diffrn_reflns_av_R_equivalents  0.0118
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         27.00
_reflns_number_total             8741
_reflns_number_gt                8130
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.1065P)²+1.2468P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.28(4)
_refine_ls_number_reflns         8741
_refine_ls_number_parameters     840
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1397
_refine_ls_wR_factor_gt          0.1340
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 -0.88116(7) -1.29578(6) -0.76841(5) 0.04788(19) Uani 1 1 d . B .
Ag2 Ag -0.76455(6) -1.02355(5) -0.48977(5) 0.04252(18) Uani 1 1 d . . .
Ag3 Ag -0.48417(5) -0.77443(4) -0.22966(4) 0.03468(15) Uani 1 1 d . . .
P1 P -0.96480(17) -1.40093(17) -0.32553(15) 0.0295(4) Uani 1 1 d . . .
P2 P -0.49853(19) -0.63730(19) -0.65567(17) 0.0352(4) Uani 1 1 d . . .
P3 P -0.1498(3) -0.0151(2) -0.0788(2) 0.0549(7) Uani 1 1 d . . .
F1 F -1.0753(4) -1.4580(5) -0.4042(4) 0.0416(11) Uani 1 1 d . . .
F2 F -0.9625(5) -1.5157(5) -0.2579(4) 0.0458(12) Uani 1 1 d . . .
F3 F -0.8528(5) -1.3455(5) -0.2479(4) 0.0528(14) Uani 1 1 d . . .
F4 F -0.8759(6) -1.4570(6) -0.3913(5) 0.0544(14) Uani 1 1 d . . .
F5 F -0.9643(5) -1.2875(5) -0.3943(5) 0.0504(13) Uani 1 1 d . . .
F6 F -1.0534(5) -1.3483(5) -0.2591(5) 0.0524(14) Uani 1 1 d . . .
F7 F -0.6171(6) -0.7014(6) -0.7183(7) 0.077(2) Uani 1 1 d . . .
F8 F -0.4970(7) -0.7335(7) -0.5708(6) 0.076(2) Uani 1 1 d . . .
F9 F -0.4183(7) -0.7083(7) -0.7166(7) 0.083(3) Uani 1 1 d . . .
F10 F -0.3819(5) -0.5731(5) -0.5926(5) 0.0551(15) Uani 1 1 d . . .
F11 F -0.5021(8) -0.5403(7) -0.7411(7) 0.088(3) Uani 1 1 d . . .
F12 F -0.5778(8) -0.5615(8) -0.5999(8) 0.092(3) Uani 1 1 d . . .
F13 F -0.2034(11) -0.1396(7) -0.0708(11) 0.127(4) Uani 1 1 d . . .
F14 F -0.068(2) -0.0602(15) -0.1471(17) 0.202(10) Uani 1 1 d . . .
F15 F -0.0597(12) -0.0308(9) 0.0220(9) 0.125(4) Uani 1 1 d . . .
F16 F -0.1018(12) 0.1133(7) -0.0851(8) 0.103(3) Uani 1 1 d . . .
F17 F -0.2324(18) 0.0242(16) -0.0116(15) 0.176(7) Uani 1 1 d . . .
F18 F -0.2514(19) -0.0020(16) -0.162(2) 0.252(14) Uani 1 1 d . . .
S1 S -1.0655(2) -1.36674(19) -0.66711(16) 0.0408(5) Uani 1 1 d . B .
S2 S -0.7940(2) -1.4158(2) -0.91875(18) 0.0481(5) Uani 1 1 d . B .
S3 S -0.51695(16) -0.94507(15) -0.35209(14) 0.0267(4) Uani 1 1 d . . .
S4 S -0.71280(17) -1.21380(15) -0.63862(14) 0.0286(4) Uani 1 1 d . . .
S5 S -0.96810(17) -1.07980(16) -0.64889(16) 0.0321(4) Uani 1 1 d . . .
S6 S -0.7831(2) -0.8442(2) -0.33752(17) 0.0402(5) Uani 1 1 d . . .
S7 S -0.3105(2) -0.65020(18) -0.30618(18) 0.0403(5) Uani 1 1 d . . .
S8 S -0.63024(17) -0.70464(17) -0.10754(15) 0.0334(4) Uani 1 1 d . . .
N1 N -1.0391(7) -1.2916(6) -0.9027(5) 0.0372(15) Uani 1 1 d . . .
H1 H -1.0693 -1.2174 -0.9054 0.045 Uiso 1 1 calc R A 1
N2 N -0.7106(5) -1.1727(5) -0.3860(5) 0.0247(12) Uani 1 1 d . . .
H2 H -0.7839 -1.2088 -0.3739 0.030 Uiso 1 1 calc R . .
N3 N -0.7711(6) -0.8624(5) -0.5881(5) 0.0284(12) Uani 1 1 d . . .
H3 H -0.6910 -0.8348 -0.5878 0.034 Uiso 1 1 calc R . .
N4 N -0.3486(6) -0.7334(5) -0.0771(5) 0.0310(13) Uani 1 1 d . . .
H4 H -0.2949 -0.7927 -0.0687 0.037 Uiso 1 1 calc R . .
C1 C -0.9271(8) -1.5638(7) -0.7577(6) 0.0355(17) Uani 1 1 d . . .
H1A H -0.8698 -1.5114 -0.7181 0.043 Uiso 1 1 calc R . .
C2 C -1.0358(8) -1.5894(6) -0.7264(6) 0.0336(16) Uani 1 1 d . B .
C3 C -1.0698(9) -1.5210(8) -0.6405(7) 0.043(2) Uani 1 1 d . . .
H3A H -1.0147 -1.5340 -0.5760 0.052 Uiso 1 1 calc R . .
H3B H -1.1508 -1.5482 -0.6304 0.052 Uiso 1 1 calc R . .
C4 C -1.1755(9) -1.3620(10) -0.7807(8) 0.050(2) Uani 1 1 d . . .
H4A H -1.2390 -1.4233 -0.7764 0.060 Uiso 0.50(2) 1 calc PR B 1
H4B H -1.2115 -1.2869 -0.7810 0.060 Uiso 0.50(2) 1 calc PR B 1
H4C H -1.2510 -1.3438 -0.7592 0.060 Uiso 0.50(2) 1 d PR B 2
H4D H -1.1882 -1.4403 -0.8125 0.060 Uiso 0.50(2) 1 d PR B 2
C5 C -1.1302(17) -1.3774(16) -0.8861(13) 0.039(4) Uani 0.50(2) 1 d P B 1
H5A H -1.0993 -1.4547 -0.8884 0.047 Uiso 0.50(2) 1 calc PR B 1
H5B H -1.1983 -1.3744 -0.9429 0.047 Uiso 0.50(2) 1 calc PR B 1
C6 C -0.999(2) -1.3184(17) -1.0038(14) 0.048(5) Uani 0.50(2) 1 d P B 1
H6A H -1.0711 -1.3335 -1.0561 0.058 Uiso 0.50(2) 1 calc PR B 1
H6B H -0.9564 -1.2475 -1.0244 0.058 Uiso 0.50(2) 1 calc PR B 1
C5' C -1.1519(18) -1.2784(16) -0.8619(15) 0.044(5) Uani 0.50(2) 1 d P B 2
H5'A H -1.1496 -1.1991 -0.8334 0.053 Uiso 0.50(2) 1 calc PR B 2
H5'B H -1.2189 -1.2870 -0.9200 0.053 Uiso 0.50(2) 1 calc PR B 2
C6' C -1.0461(19) -1.3879(16) -0.9745(14) 0.043(5) Uani 0.50(2) 1 d P B 2
H6'A H -1.1065 -1.3745 -1.0354 0.052 Uiso 0.50(2) 1 calc PR B 2
H6'B H -1.0729 -1.4591 -0.9414 0.052 Uiso 0.50(2) 1 calc PR B 2
C7 C -0.9290(11) -1.4067(14) -1.0103(7) 0.068(4) Uani 1 1 d . . .
H7A H -0.9068 -1.4049 -1.0798 0.082 Uiso 0.50(2) 1 calc PR B 1
H7B H -0.9784 -1.4794 -1.0064 0.082 Uiso 0.50(2) 1 calc PR B 1
H7C H -0.9412 -1.4794 -1.0515 0.082 Uiso 0.50(2) 1 d PR B 2
H7D H -0.9139 -1.3437 -1.0579 0.082 Uiso 0.50(2) 1 d PR B 2
C8 C -0.7951(10) -1.5681(10) -0.8884(8) 0.054(2) Uani 1 1 d . . .
H8A H -0.7897 -1.6126 -0.9516 0.065 Uiso 1 1 calc R B .
H8B H -0.7236 -1.5808 -0.8374 0.065 Uiso 1 1 calc R . .
C9 C -0.9014(8) -1.6144(8) -0.8469(7) 0.0412(19) Uani 1 1 d . B .
C10 C -0.9850(10) -1.6998(7) -0.8981(7) 0.045(2) Uani 1 1 d . . .
H10A H -0.9688 -1.7369 -0.9581 0.054 Uiso 1 1 calc R B .
C11 C -1.0865(10) -1.7297(8) -0.8641(8) 0.049(2) Uani 1 1 d . B .
H11A H -1.1393 -1.7899 -0.8980 0.058 Uiso 1 1 calc R . .
C12 C -1.1147(9) -1.6737(8) -0.7803(7) 0.043(2) Uani 1 1 d . . .
H12A H -1.1888 -1.6927 -0.7590 0.052 Uiso 1 1 calc R B .
C13 C -0.4593(7) -1.0917(7) -0.5465(6) 0.0324(16) Uani 1 1 d . . .
H13A H -0.5128 -1.0360 -0.5727 0.039 Uiso 1 1 calc R . .
C14 C -0.3756(7) -1.0645(6) -0.4609(6) 0.0317(16) Uani 1 1 d . . .
C15 C -0.3774(8) -0.9513(7) -0.4026(7) 0.0361(17) Uani 1 1 d . . .
H15A H -0.3685 -0.8858 -0.4492 0.043 Uiso 1 1 calc R . .
H15B H -0.3097 -0.9441 -0.3449 0.043 Uiso 1 1 calc R . .
C16 C -0.5247(7) -1.0770(7) -0.2755(6) 0.0298(15) Uani 1 1 d . . .
H16A H -0.4741 -1.1335 -0.2993 0.036 Uiso 1 1 calc R . .
H16B H -0.4929 -1.0576 -0.2024 0.036 Uiso 1 1 calc R . .
C17 C -0.6510(7) -1.1322(6) -0.2835(5) 0.0282(14) Uani 1 1 d . . .
H17A H -0.6490 -1.1987 -0.2366 0.034 Uiso 1 1 calc R . .
H17B H -0.7001 -1.0753 -0.2579 0.034 Uiso 1 1 calc R . .
C18 C -0.6513(7) -1.2675(6) -0.4276(6) 0.0270(14) Uani 1 1 d . . .
H18A H -0.6468 -1.3320 -0.3785 0.032 Uiso 1 1 calc R . .
H18B H -0.5692 -1.2395 -0.4337 0.032 Uiso 1 1 calc R . .
C19 C -0.7155(8) -1.3118(7) -0.5319(6) 0.0342(17) Uani 1 1 d . . .
H19A H -0.7994 -1.3327 -0.5261 0.041 Uiso 1 1 calc R . .
H19B H -0.6804 -1.3835 -0.5488 0.041 Uiso 1 1 calc R . .
C20 C -0.5709(8) -1.2351(8) -0.6804(7) 0.0357(18) Uani 1 1 d . . .
H20A H -0.5679 -1.3175 -0.6989 0.043 Uiso 1 1 calc R . .
H20B H -0.5644 -1.1889 -0.7423 0.043 Uiso 1 1 calc R . .
C21 C -0.4675(7) -1.1994(7) -0.5958(6) 0.0322(16) Uani 1 1 d . . .
C22 C -0.3818(8) -1.2777(7) -0.5599(7) 0.0375(19) Uani 1 1 d . . .
H22A H -0.3843 -1.3512 -0.5924 0.045 Uiso 1 1 calc R . .
C23 C -0.2957(8) -1.2472(7) -0.4786(7) 0.040(2) Uani 1 1 d . . .
H23A H -0.2357 -1.2985 -0.4573 0.048 Uiso 1 1 calc R . .
C24 C -0.2929(8) -1.1429(8) -0.4258(7) 0.0389(18) Uani 1 1 d . . .
H24A H -0.2349 -1.1255 -0.3664 0.047 Uiso 1 1 calc R . .
C25 C -1.0386(8) -0.9531(7) -0.4476(8) 0.0389(19) Uani 1 1 d . . .
H25A H -0.9954 -1.0160 -0.4204 0.047 Uiso 1 1 calc R . .
C26 C -1.1149(8) -0.9658(7) -0.5421(8) 0.039(2) Uani 1 1 d . . .
C27 C -1.1123(8) -1.0698(8) -0.6090(9) 0.044(2) Uani 1 1 d . . .
H27A H -1.1740 -1.0663 -0.6709 0.053 Uiso 1 1 calc R . .
H27B H -1.1314 -1.1401 -0.5711 0.053 Uiso 1 1 calc R . .
C28 C -0.9493(8) -0.9420(7) -0.7142(6) 0.0352(17) Uani 1 1 d . . .
H28A H -0.9763 -0.9541 -0.7891 0.042 Uiso 1 1 calc R . .
H28B H -1.0001 -0.8861 -0.6895 0.042 Uiso 1 1 calc R . .
C29 C -0.8216(7) -0.8911(7) -0.6960(6) 0.0333(16) Uani 1 1 d . . .
H29A H -0.7718 -0.9469 -0.7223 0.040 Uiso 1 1 calc R . .
H29B H -0.8170 -0.8201 -0.7368 0.040 Uiso 1 1 calc R . .
C30 C -0.8289(7) -0.7670(7) -0.5450(6) 0.0336(16) Uani 1 1 d . . .
H30A H -0.9141 -0.7905 -0.5475 0.040 Uiso 1 1 calc R . .
H30B H -0.8231 -0.6982 -0.5885 0.040 Uiso 1 1 calc R . .
C31 C -0.7727(9) -0.7348(7) -0.4338(8) 0.044(2) Uani 1 1 d . . .
H31A H -0.8101 -0.6661 -0.4130 0.053 Uiso 1 1 calc R . .
H31B H -0.6877 -0.7117 -0.4327 0.053 Uiso 1 1 calc R . .
C32 C -0.9291(9) -0.8322(9) -0.3024(8) 0.050(2) Uani 1 1 d . . .
H32A H -0.9422 -0.8910 -0.2505 0.060 Uiso 1 1 calc R . .
H32B H -0.9320 -0.7551 -0.2708 0.060 Uiso 1 1 calc R . .
C33 C -1.0258(8) -0.8486(8) -0.3933(7) 0.0409(19) Uani 1 1 d . . .
C34 C -1.0949(8) -0.7604(7) -0.4300(8) 0.0396(19) Uani 1 1 d . . .
H34A H -1.0869 -0.6895 -0.3923 0.047 Uiso 1 1 calc R . .
C35 C -1.1757(8) -0.7733(8) -0.5207(8) 0.044(2) Uani 1 1 d . . .
H35A H -1.2248 -0.7129 -0.5437 0.053 Uiso 1 1 calc R . .
C36 C -1.1842(8) -0.8753(8) -0.5775(8) 0.0416(19) Uani 1 1 d . . .
H36A H -1.2375 -0.8838 -0.6410 0.050 Uiso 1 1 calc R . .
C37 C -0.5254(7) -0.5091(7) -0.2581(6) 0.0295(15) Uani 1 1 d . . .
H37A H -0.5602 -0.5675 -0.3067 0.035 Uiso 1 1 calc R . .
C38 C -0.4190(7) -0.4534(6) -0.2708(6) 0.0271(14) Uani 1 1 d . . .
C39 C -0.3486(9) -0.5030(7) -0.3426(7) 0.0387(19) Uani 1 1 d . . .
H39A H -0.2748 -0.4532 -0.3426 0.046 Uiso 1 1 calc R . .
H39B H -0.3947 -0.5048 -0.4132 0.046 Uiso 1 1 calc R . .
C40 C -0.2794(7) -0.6234(7) -0.0886(6) 0.0342(16) Uani 1 1 d . . .
H40A H -0.2210 -0.6065 -0.0251 0.041 Uiso 1 1 calc R . .
H40B H -0.3334 -0.5600 -0.0980 0.041 Uiso 1 1 calc R . .
C41 C -0.2152(8) -0.6283(8) -0.1793(8) 0.043(2) Uani 1 1 d . . .
H41A H -0.1614 -0.6918 -0.1687 0.052 Uiso 1 1 calc R . .
H41B H -0.1652 -0.5553 -0.1805 0.052 Uiso 1 1 calc R . .
C42 C -0.4092(8) -0.7343(8) 0.0134(6) 0.0372(17) Uani 1 1 d . . .
H42A H -0.3513 -0.7070 0.0746 0.045 Uiso 1 1 calc R . .
H42B H -0.4375 -0.8147 0.0259 0.045 Uiso 1 1 calc R . .
C43 C -0.5154(8) -0.6584(8) 0.0016(6) 0.0384(18) Uani 1 1 d . . .
H43A H -0.4871 -0.5773 -0.0080 0.046 Uiso 1 1 calc R . .
H43B H -0.5502 -0.6615 0.0655 0.046 Uiso 1 1 calc R . .
C44 C -0.6827(7) -0.5659(7) -0.1540(7) 0.0354(17) Uani 1 1 d . . .
H44A H -0.7427 -0.5794 -0.2169 0.043 Uiso 1 1 calc R . .
H44B H -0.7215 -0.5304 -0.1011 0.043 Uiso 1 1 calc R . .
C45 C -0.5846(7) -0.4843(7) -0.1774(6) 0.0326(16) Uani 1 1 d . . .
C46 C -0.5366(8) -0.3879(8) -0.1135(7) 0.0395(18) Uani 1 1 d . . .
H46A H -0.5741 -0.3668 -0.0577 0.047 Uiso 1 1 calc R . .
C47 C -0.4373(9) -0.3255(7) -0.1315(7) 0.043(2) Uani 1 1 d . . .
H47A H -0.4104 -0.2581 -0.0907 0.052 Uiso 1 1 calc R . .
C48 C -0.3740(8) -0.3561(6) -0.2070(7) 0.0357(17) Uani 1 1 d . . .
H48A H -0.3026 -0.3133 -0.2158 0.043 Uiso 1 1 calc R . .
C49 C -0.417(2) -1.009(2) 0.1797(14) 0.154(12) Uani 1 1 d . . .
H49A H -0.3673 -1.0708 0.1679 0.231 Uiso 1 1 calc R . .
H49B H -0.4297 -1.0092 0.2515 0.231 Uiso 1 1 calc R . .
H49C H -0.3776 -0.9341 0.1655 0.231 Uiso 1 1 calc R . .
C50 C -0.536(2) -1.0261(18) 0.1087(16) 0.105(6) Uani 1 1 d . . .
C51 C -0.612(2) -0.9392(14) 0.1226(16) 0.116(9) Uani 1 1 d . . .
H51A H -0.5908 -0.8779 0.1716 0.139 Uiso 1 1 calc R . .
C52 C -0.731(2) -0.952(2) 0.053(2) 0.146(13) Uani 1 1 d . . .
H52A H -0.7880 -0.8969 0.0549 0.175 Uiso 1 1 calc R . .
C53 C -0.755(2) -1.045(2) -0.0131(19) 0.116(7) Uani 1 1 d . . .
H53A H -0.8261 -1.0505 -0.0617 0.139 Uiso 1 1 calc R . .
C54 C -0.684(2) -1.1241(17) -0.0111(14) 0.098(6) Uani 1 1 d . . .
H54A H -0.7087 -1.1925 -0.0510 0.118 Uiso 1 1 calc R . .
C55 C -0.575(2) -1.1147(12) 0.0453(12) 0.093(6) Uani 1 1 d . . .
H55B H -0.5232 -1.1740 0.0396 0.111 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 2.315(8) . ?
Ag1 S4 2.486(2) . ?
Ag1 S1 2.761(2) . ?
Ag1 S2 2.773(2) . ?
Ag2 N2 2.269(6) . ?
Ag2 N3 2.280(6) . ?
Ag2 S5 2.900(2) . ?
Ag2 S6 2.928(2) . ?
Ag3 N4 2.352(7) . ?
Ag3 S3 2.5162(18) . ?
Ag3 S8 2.669(2) . ?
Ag3 S7 2.708(2) . ?
P1 F6 1.596(5) . ?
P1 F3 1.597(6) . ?
P1 F1 1.598(5) . ?
P1 F5 1.603(6) . ?
P1 F2 1.606(6) . ?
P1 F4 1.610(6) . ?
P2 F12 1.571(7) . ?
P2 F8 1.584(7) . ?
P2 F9 1.586(7) . ?
P2 F10 1.587(6) . ?
P2 F11 1.594(8) . ?
P2 F7 1.600(7) . ?
P3 F18 1.480(14) . ?
P3 F17 1.491(16) . ?
P3 F14 1.516(15) . ?
P3 F13 1.541(9) . ?
P3 F16 1.560(9) . ?
P3 F15 1.562(10) . ?
S1 C4 1.794(11) . ?
S1 C3 1.826(9) . ?
S2 C7 1.807(11) . ?
S2 C8 1.815(12) . ?
S3 C15 1.838(8) . ?
S3 C16 1.844(8) . ?
S4 C19 1.817(8) . ?
S4 C20 1.833(8) . ?
S5 C27 1.827(8) . ?
S5 C28 1.837(8) . ?
S6 C31 1.812(10) . ?
S6 C32 1.824(9) . ?
S7 C39 1.840(9) . ?
S7 C41 1.845(11) . ?
S8 C43 1.831(9) . ?
S8 C44 1.832(9) . ?
N1 C5 1.436(19) . ?
N1 C6' 1.451(18) . ?
N1 C5' 1.50(2) . ?
N1 C6 1.518(19) . ?
N2 C17 1.469(9) . ?
N2 C18 1.481(9) . ?
N3 C29 1.471(10) . ?
N3 C30 1.486(10) . ?
N4 C40 1.477(10) . ?
N4 C42 1.478(11) . ?
C1 C2 1.389(13) . ?
C1 C9 1.395(12) . ?
C2 C12 1.391(12) . ?
C2 C3 1.498(11) . ?
C4 C5' 1.49(2) . ?
C4 C5 1.575(19) . ?
C6 C7 1.36(2) . ?
C6' C7 1.52(2) . ?
C8 C9 1.485(14) . ?
C9 C10 1.415(14) . ?
C10 C11 1.338(16) . ?
C11 C12 1.373(14) . ?
C13 C14 1.374(12) . ?
C13 C21 1.396(10) . ?
C14 C24 1.386(12) . ?
C14 C15 1.522(11) . ?
C16 C17 1.527(10) . ?
C18 C19 1.516(10) . ?
C20 C21 1.519(12) . ?
C21 C22 1.411(12) . ?
C22 C23 1.357(14) . ?
C23 C24 1.389(13) . ?
C25 C33 1.391(12) . ?
C25 C26 1.398(15) . ?
C26 C36 1.397(14) . ?
C26 C27 1.497(12) . ?
C28 C29 1.519(11) . ?
C30 C31 1.533(13) . ?
C32 C33 1.492(15) . ?
C33 C34 1.379(14) . ?
C34 C35 1.387(15) . ?
C35 C36 1.387(13) . ?
C37 C38 1.374(11) . ?
C37 C45 1.392(11) . ?
C38 C48 1.420(11) . ?
C38 C39 1.480(11) . ?
C40 C41 1.507(12) . ?
C42 C43 1.540(13) . ?
C44 C45 1.492(11) . ?
C45 C46 1.419(12) . ?
C46 C47 1.361(14) . ?
C47 C48 1.384(13) . ?
C49 C50 1.52(3) . ?
C50 C55 1.33(2) . ?
C50 C51 1.41(3) . ?
C51 C52 1.51(4) . ?
C52 C53 1.37(4) . ?
C53 C54 1.27(3) . ?
C54 C55 1.34(3) . ?

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 S4 156.23(18) . . ?
N1 Ag1 S1 80.15(19) . . ?
S4 Ag1 S1 108.23(7) . . ?
N1 Ag1 S2 79.83(19) . . ?
S4 Ag1 S2 109.41(8) . . ?
S1 Ag1 S2 127.60(7) . . ?
N2 Ag2 N3 166.3(2) . . ?
N2 Ag2 S5 114.28(16) . . ?
N3 Ag2 S5 77.20(17) . . ?
N2 Ag2 S6 101.02(16) . . ?
N3 Ag2 S6 78.53(16) . . ?
S5 Ag2 S6 118.14(6) . . ?
N4 Ag3 S3 132.18(16) . . ?
N4 Ag3 S8 79.75(16) . . ?
S3 Ag3 S8 127.76(6) . . ?
N4 Ag3 S7 79.95(17) . . ?
S3 Ag3 S7 100.05(6) . . ?
S8 Ag3 S7 129.00(6) . . ?
F6 P1 F3 91.0(3) . . ?
F6 P1 F1 90.1(3) . . ?
F3 P1 F1 178.9(3) . . ?
F6 P1 F5 91.3(3) . . ?
F3 P1 F5 90.1(3) . . ?
F1 P1 F5 90.1(3) . . ?
F6 P1 F2 90.2(3) . . ?
F3 P1 F2 89.6(3) . . ?
F1 P1 F2 90.1(3) . . ?
F5 P1 F2 178.5(3) . . ?
F6 P1 F4 178.6(4) . . ?
F3 P1 F4 89.3(4) . . ?
F1 P1 F4 89.6(3) . . ?
F5 P1 F4 90.1(3) . . ?
F2 P1 F4 88.5(3) . . ?
F12 P2 F8 92.0(5) . . ?
F12 P2 F9 176.8(6) . . ?
F8 P2 F9 91.2(5) . . ?
F12 P2 F10 90.6(4) . . ?
F8 P2 F10 90.5(4) . . ?
F9 P2 F10 89.2(4) . . ?
F12 P2 F11 87.4(6) . . ?
F8 P2 F11 179.2(5) . . ?
F9 P2 F11 89.4(6) . . ?
F10 P2 F11 90.0(4) . . ?
F12 P2 F7 88.7(5) . . ?
F8 P2 F7 89.3(4) . . ?
F9 P2 F7 91.5(5) . . ?
F10 P2 F7 179.3(5) . . ?
F11 P2 F7 90.2(4) . . ?
F18 P3 F17 83.6(15) . . ?
F18 P3 F14 96.0(16) . . ?
F17 P3 F14 177.6(10) . . ?
F18 P3 F13 85.8(9) . . ?
F17 P3 F13 88.8(9) . . ?
F14 P3 F13 88.9(9) . . ?
F18 P3 F16 92.8(9) . . ?
F17 P3 F16 88.3(8) . . ?
F14 P3 F16 94.0(8) . . ?
F13 P3 F16 176.9(7) . . ?
F18 P3 F15 169.8(14) . . ?
F17 P3 F15 87.0(11) . . ?
F14 P3 F15 93.3(12) . . ?
F13 P3 F15 90.1(6) . . ?
F16 P3 F15 90.8(6) . . ?
C4 S1 C3 101.9(5) . . ?
C4 S1 Ag1 93.5(3) . . ?
C3 S1 Ag1 112.4(3) . . ?
C7 S2 C8 103.3(7) . . ?
C7 S2 Ag1 92.5(3) . . ?
C8 S2 Ag1 109.7(3) . . ?
C15 S3 C16 103.9(4) . . ?
C15 S3 Ag3 105.3(3) . . ?
C16 S3 Ag3 107.9(2) . . ?
C19 S4 C20 103.8(4) . . ?
C19 S4 Ag1 102.6(3) . . ?
C20 S4 Ag1 110.6(3) . . ?
C27 S5 C28 101.9(4) . . ?
C27 S5 Ag2 115.2(4) . . ?
C28 S5 Ag2 93.1(3) . . ?
C31 S6 C32 104.4(5) . . ?
C31 S6 Ag2 89.9(3) . . ?
C32 S6 Ag2 116.6(3) . . ?
C39 S7 C41 103.2(4) . . ?
C39 S7 Ag3 113.4(3) . . ?
C41 S7 Ag3 93.7(3) . . ?
C43 S8 C44 101.5(4) . . ?
C43 S8 Ag3 96.7(3) . . ?
C44 S8 Ag3 108.3(3) . . ?
C5 N1 C6' 69.2(11) . . ?
C5 N1 C5' 50.1(11) . . ?
C6' N1 C5' 113.6(12) . . ?
C5 N1 C6 108.9(12) . . ?
C6' N1 C6 41.4(11) . . ?
C5' N1 C6 139.1(13) . . ?
C5 N1 Ag1 109.0(8) . . ?
C6' N1 Ag1 112.9(9) . . ?
C5' N1 Ag1 110.3(8) . . ?
C6 N1 Ag1 110.0(10) . . ?
C17 N2 C18 112.8(6) . . ?
C17 N2 Ag2 111.7(4) . . ?
C18 N2 Ag2 118.7(4) . . ?
C29 N3 C30 113.1(6) . . ?
C29 N3 Ag2 111.1(4) . . ?
C30 N3 Ag2 113.4(5) . . ?
C40 N4 C42 113.3(6) . . ?
C40 N4 Ag3 109.0(5) . . ?
C42 N4 Ag3 111.2(5) . . ?
C2 C1 C9 120.7(8) . . ?
C1 C2 C12 118.9(8) . . ?
C1 C2 C3 120.0(7) . . ?
C12 C2 C3 121.0(8) . . ?
C2 C3 S1 111.7(6) . . ?
C5' C4 C5 47.7(10) . . ?
C5' C4 S1 117.8(10) . . ?
C5 C4 S1 115.9(9) . . ?
N1 C5 C4 113.8(12) . . ?
C7 C6 N1 120.1(15) . . ?
C4 C5' N1 115.1(14) . . ?
N1 C6' C7 113.7(16) . . ?
C6 C7 C6' 42.3(11) . . ?
C6 C7 S2 120.2(12) . . ?
C6' C7 S2 121.0(9) . . ?
C9 C8 S2 114.5(7) . . ?
C1 C9 C10 117.5(9) . . ?
C1 C9 C8 118.6(9) . . ?
C10 C9 C8 123.6(9) . . ?
C11 C10 C9 121.7(9) . . ?
C10 C11 C12 120.3(9) . . ?
C11 C12 C2 120.7(10) . . ?
C14 C13 C21 121.5(8) . . ?
C13 C14 C24 119.5(7) . . ?
C13 C14 C15 120.0(8) . . ?
C24 C14 C15 120.5(8) . . ?
C14 C15 S3 110.7(5) . . ?
C17 C16 S3 112.7(6) . . ?
N2 C17 C16 116.8(6) . . ?
N2 C18 C19 112.7(6) . . ?
C18 C19 S4 116.4(5) . . ?
C21 C20 S4 110.9(5) . . ?
C13 C21 C22 118.2(8) . . ?
C13 C21 C20 121.0(8) . . ?
C22 C21 C20 120.6(7) . . ?
C23 C22 C21 119.6(7) . . ?
C22 C23 C24 121.7(9) . . ?
C14 C24 C23 119.3(9) . . ?
C33 C25 C26 120.2(9) . . ?
C36 C26 C25 119.2(8) . . ?
C36 C26 C27 120.5(9) . . ?
C25 C26 C27 120.0(9) . . ?
C26 C27 S5 112.3(6) . . ?
C29 C28 S5 112.8(6) . . ?
N3 C29 C28 115.3(6) . . ?
N3 C30 C31 112.7(7) . . ?
C30 C31 S6 117.2(6) . . ?
C33 C32 S6 111.9(6) . . ?
C34 C33 C25 119.4(9) . . ?
C34 C33 C32 122.0(8) . . ?
C25 C33 C32 118.3(9) . . ?
C33 C34 C35 121.2(8) . . ?
C34 C35 C36 119.3(9) . . ?
C35 C36 C26 120.4(9) . . ?
C38 C37 C45 123.3(7) . . ?
C37 C38 C48 118.8(7) . . ?
C37 C38 C39 119.4(7) . . ?
C48 C38 C39 121.5(7) . . ?
C38 C39 S7 111.4(5) . . ?
N4 C40 C41 111.4(7) . . ?
C40 C41 S7 115.7(6) . . ?
N4 C42 C43 113.6(7) . . ?
C42 C43 S8 112.3(6) . . ?
C45 C44 S8 112.4(6) . . ?
C37 C45 C46 116.4(8) . . ?
C37 C45 C44 119.8(7) . . ?
C46 C45 C44 123.2(7) . . ?
C47 C46 C45 120.4(8) . . ?
C46 C47 C48 122.7(8) . . ?
C47 C48 C38 117.8(8) . . ?
C55 C50 C51 120(2) . . ?
C55 C50 C49 128(3) . . ?
C51 C50 C49 112(2) . . ?
C50 C51 C52 114.2(17) . . ?
C53 C52 C51 118.4(18) . . ?
C54 C53 C52 122(3) . . ?
C53 C54 C55 122(2) . . ?
C50 C55 C54 123(2) . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         5.180
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.142

#####################################################

# start Validation Reply Form
_vrf_ABSTM02_Complex2            
;
PROBLEM: Tmin and Tmax not reported, even though the correction
RESPONSE: Each Tmax and Tmin value is not available on SADABS
by Bruker/Simens area detector absorption
and other corrections software
;

# end Validation Reply Form
#####################################################

data_Complex3a
_database_code_depnum_ccdc_archive 'CCDC 682708'

_audit_creation_method           SHELXTL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H17 Br4 Hg2 N S2'
_chemical_formula_weight         960.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   18.2813(8)
_cell_length_b                   8.1124(4)
_cell_length_c                   26.4524(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3923.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5775
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.14

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3424
_exptl_absorpt_coefficient_mu    23.988
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
Ratio of minimum to maximum apparent transmission: 0.298743
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23045
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_sigmaI/netI    0.0866
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         28.28
_reflns_number_total             4740
_reflns_number_gt                3309
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0479P)²+15.7786P] 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         4740
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1191
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
Hg1 Hg 0.03743(2) 1.06932(5) 0.093096(16) 0.02424(13) Uani 1 1 d . . .
Hg2 Hg -0.21878(2) 1.25512(5) 0.117073(18) 0.02546(13) Uani 1 1 d . . .
Br1 Br 0.11564(7) 1.24847(13) 0.04251(4) 0.0291(3) Uani 1 1 d . . .
Br2 Br -0.24776(7) 1.04150(13) 0.05052(4) 0.0317(3) Uani 1 1 d . . .
Br3 Br -0.29643(6) 1.38331(14) 0.18637(4) 0.0244(2) Uani 1 1 d . . .
Br4 Br -0.08225(6) 1.31257(13) 0.13817(5) 0.0260(3) Uani 1 1 d . . .
S1 S 0.06856(16) 0.7748(3) 0.03280(11) 0.0244(6) Uani 1 1 d . . .
S2 S 0.06798(14) 1.1213(3) 0.19808(10) 0.0195(5) Uani 1 1 d . . .
N1 N -0.0377(4) 0.8893(9) 0.1271(3) 0.0144(17) Uani 1 1 d . . .
H1 H -0.0815 0.9477 0.1341 0.017 Uiso 1 1 calc R . .
C1 C 0.1725(5) 0.8546(13) 0.1378(4) 0.019(2) Uani 1 1 d . . .
H1A H 0.1824 0.9526 0.1194 0.022 Uiso 1 1 calc R . .
C2 C 0.1654(6) 0.7080(13) 0.1125(4) 0.018(2) Uani 1 1 d . . .
C3 C 0.1575(6) 0.7036(14) 0.0553(4) 0.025(2) Uani 1 1 d . . .
H3A H 0.1654 0.5891 0.0435 0.030 Uiso 1 1 calc R . .
H3B H 0.1962 0.7732 0.0401 0.030 Uiso 1 1 calc R . .
C4 C 0.0033(6) 0.6571(14) 0.0692(4) 0.024(2) Uani 1 1 d . . .
H4A H -0.0171 0.5690 0.0475 0.029 Uiso 1 1 calc R . .
H4B H 0.0293 0.6032 0.0976 0.029 Uiso 1 1 calc R . .
C5 C -0.0581(6) 0.7563(13) 0.0901(5) 0.024(2) Uani 1 1 d . . .
H5A H -0.0928 0.6803 0.1069 0.029 Uiso 1 1 calc R . .
H5B H -0.0843 0.8083 0.0615 0.029 Uiso 1 1 calc R . .
C6 C -0.0109(6) 0.8270(12) 0.1767(4) 0.017(2) Uani 1 1 d . . .
H6A H 0.0351 0.7650 0.1712 0.020 Uiso 1 1 calc R . .
H6B H -0.0474 0.7494 0.1907 0.020 Uiso 1 1 calc R . .
C7 C 0.0030(6) 0.9618(12) 0.2149(4) 0.018(2) Uani 1 1 d . . .
H7A H 0.0201 0.9092 0.2466 0.021 Uiso 1 1 calc R . .
H7B H -0.0444 1.0156 0.2225 0.021 Uiso 1 1 calc R . .
C8 C 0.1560(5) 1.0299(13) 0.2151(4) 0.021(2) Uani 1 1 d . . .
H8A H 0.1961 1.1042 0.2043 0.025 Uiso 1 1 calc R . .
H8B H 0.1589 1.0172 0.2523 0.025 Uiso 1 1 calc R . .
C9 C 0.1655(5) 0.8618(12) 0.1899(4) 0.017(2) Uani 1 1 d . . .
C10 C 0.1603(6) 0.7199(13) 0.2175(4) 0.023(2) Uani 1 1 d . . .
H10A H 0.1583 0.7243 0.2534 0.028 Uiso 1 1 calc R . .
C11 C 0.1579(5) 0.5672(13) 0.1923(4) 0.021(2) Uani 1 1 d . . .
H11A H 0.1552 0.4682 0.2114 0.025 Uiso 1 1 calc R . .
C12 C 0.1594(5) 0.5598(13) 0.1406(5) 0.025(3) Uani 1 1 d . . .
H12A H 0.1564 0.4566 0.1237 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
Hg1 N1 2.198(8) . ?
Hg1 Br1 2.4387(12) . ?
Hg1 S2 2.864(3) . ?
Hg1 S1 2.928(3) . ?
Hg2 Br2 2.5265(12) . ?
Hg2 Br3 2.5410(11) . ?
Hg2 Br4 2.5998(12) . ?
Hg2 Br2 2.9783(12) 8_565 ?
Br2 Hg2 2.9783(12) 8 ?
S1 C4 1.807(11) . ?
S1 C3 1.826(11) . ?
S2 C7 1.813(10) . ?
S2 C8 1.828(10) . ?
N1 C6 1.487(12) . ?
N1 C5 1.505(13) . ?
C1 C2 1.371(14) . ?
C1 C9 1.386(14) . ?
C2 C12 1.418(15) . ?
C2 C3 1.519(15) . ?
C4 C5 1.487(14) . ?
C6 C7 1.511(14) . ?
C8 C9 1.528(14) . ?
C9 C10 1.366(15) . ?
C10 C11 1.407(15) . ?
C11 C12 1.370(15) . ?

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 Hg1 Br1 170.8(2) . . ?
N1 Hg1 S2 79.8(2) . . ?
Br1 Hg1 S2 109.27(6) . . ?
N1 Hg1 S1 78.6(2) . . ?
Br1 Hg1 S1 94.20(6) . . ?
S2 Hg1 S1 127.62(8) . . ?
Br2 Hg2 Br3 131.78(4) . . ?
Br2 Hg2 Br4 118.29(4) . . ?
Br3 Hg2 Br4 107.94(4) . . ?
Br2 Hg2 Br2 94.60(4) . 8_565 ?
Br3 Hg2 Br2 89.57(4) . 8_565 ?
Br4 Hg2 Br2 100.62(4) . 8_565 ?
Hg2 Br2 Hg2 99.57(4) . 8 ?
C4 S1 C3 104.3(5) . . ?
C4 S1 Hg1 90.7(3) . . ?
C3 S1 Hg1 104.7(4) . . ?
C7 S2 C8 103.1(5) . . ?
C7 S2 Hg1 90.3(3) . . ?
C8 S2 Hg1 110.5(3) . . ?
C6 N1 C5 114.4(8) . . ?
C6 N1 Hg1 112.4(6) . . ?
C5 N1 Hg1 111.4(6) . . ?
C2 C1 C9 120.9(10) . . ?
C1 C2 C12 119.2(10) . . ?
C1 C2 C3 121.0(9) . . ?
C12 C2 C3 119.6(10) . . ?
C2 C3 S1 113.7(7) . . ?
C5 C4 S1 114.2(8) . . ?
C4 C5 N1 116.2(8) . . ?
N1 C6 C7 113.6(8) . . ?
C6 C7 S2 117.5(7) . . ?
C9 C8 S2 110.8(6) . . ?
C10 C9 C1 120.2(10) . . ?
C10 C9 C8 120.8(10) . . ?
C1 C9 C8 118.8(9) . . ?
C9 C10 C11 119.4(10) . . ?
C12 C11 C10 120.8(10) . . ?
C11 C12 C2 119.2(10) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         3.212
_refine_diff_density_min         -2.494
_refine_diff_density_rms         0.361

#####################################################

# start Validation Reply Form
_vrf_ABSTM02_Complex3a           
;
PROBLEM: Tmin and Tmax not reported, even though the correction
RESPONSE: Each Tmax and Tmin value is not available on SADABS
by Bruker/Simens area detector absorption
and other corrections software
;

# end Validation Reply Form
#####################################################

data_Complex3b
_database_code_depnum_ccdc_archive 'CCDC 682709'

_audit_creation_method           SHELXTL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H17 Hg2 I4 N S2'
_chemical_formula_weight         1148.17

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   18.9518(19)
_cell_length_b                   8.5212(9)
_cell_length_c                   27.755(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4482.2(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7004
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.89

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4000
_exptl_absorpt_coefficient_mu    19.375
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
Ratio of minimum to maximum apparent transmission: 0.375828
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25670
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         27.00
_reflns_number_total             4888
_reflns_number_gt                3541
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0603P)²+31.1437P] 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         4888
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_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
Hg1 Hg 0.04205(3) 0.69835(7) 0.40299(2) 0.05152(17) Uani 1 1 d . . .
Hg2 Hg -0.21601(3) 0.48865(8) 0.38342(2) 0.05818(19) Uani 1 1 d . . .
I1 I 0.11049(7) 0.52255(12) 0.46365(4) 0.0685(3) Uani 1 1 d . . .
I2 I -0.2408(6) 0.1977(16) 0.4512(6) 0.0426(14) Uani 0.50 1 d P . .
I2' I -0.2564(6) 0.2170(17) 0.4495(5) 0.052(2) Uani 0.50 1 d P . .
I3 I -0.30171(4) 0.40528(12) 0.30991(3) 0.0490(2) Uani 1 1 d . . .
I4 I -0.0783(8) 0.4448(16) 0.3609(6) 0.050(3) Uani 0.50 1 d P . .
I4' I -0.0744(8) 0.4508(15) 0.3564(6) 0.0413(16) Uani 0.50 1 d P . .
S1 S 0.07430(18) 0.9914(4) 0.45956(11) 0.0429(7) Uani 1 1 d . . .
S2 S 0.07422(17) 0.6649(4) 0.30300(12) 0.0453(8) Uani 1 1 d . . .
N1 N -0.0303(4) 0.8766(11) 0.3716(3) 0.032(2) Uani 1 1 d . . .
H1 H -0.0730 0.8234 0.3643 0.038 Uiso 1 1 calc R . .
C1 C 0.1736(6) 0.9254(16) 0.3602(5) 0.043(3) Uani 1 1 d . . .
H1A H 0.1829 0.8340 0.3774 0.052 Uiso 1 1 calc R . .
C2 C 0.1671(6) 1.0659(16) 0.3850(5) 0.041(3) Uani 1 1 d . . .
C3 C 0.1595(6) 1.0666(16) 0.4381(4) 0.042(3) Uani 1 1 d . . .
H3A H 0.1654 1.1732 0.4497 0.050 Uiso 1 1 calc R . .
H3B H 0.1969 1.0036 0.4520 0.050 Uiso 1 1 calc R . .
C4 C 0.0095(6) 1.1057(15) 0.4249(4) 0.041(3) Uani 1 1 d . . .
H4A H -0.0099 1.1877 0.4452 0.049 Uiso 1 1 calc R . .
H4B H 0.0328 1.1552 0.3978 0.049 Uiso 1 1 calc R . .
C5 C -0.0489(6) 1.0038(14) 0.4070(4) 0.038(3) Uani 1 1 d . . .
H5A H -0.0840 1.0709 0.3921 0.045 Uiso 1 1 calc R . .
H5B H -0.0710 0.9546 0.4347 0.045 Uiso 1 1 calc R . .
C6 C -0.0032(6) 0.9423(14) 0.3247(4) 0.033(2) Uani 1 1 d . . .
H6A H 0.0407 0.9976 0.3307 0.040 Uiso 1 1 calc R . .
H6B H -0.0370 1.0175 0.3123 0.040 Uiso 1 1 calc R . .
C7 C 0.0094(6) 0.8162(16) 0.2872(4) 0.044(3) Uani 1 1 d . . .
H7A H 0.0247 0.8667 0.2576 0.053 Uiso 1 1 calc R . .
H7B H -0.0353 0.7649 0.2805 0.053 Uiso 1 1 calc R . .
C8 C 0.1575(7) 0.7598(18) 0.2863(5) 0.056(4) Uani 1 1 d . . .
H8A H 0.1964 0.6917 0.2950 0.068 Uiso 1 1 calc R . .
H8B H 0.1586 0.7747 0.2516 0.068 Uiso 1 1 calc R . .
C9 C 0.1668(6) 0.9176(16) 0.3110(5) 0.042(3) Uani 1 1 d . . .
C10 C 0.1620(7) 1.0569(18) 0.2856(5) 0.049(3) Uani 1 1 d . . .
H10A H 0.1613 1.0541 0.2521 0.059 Uiso 1 1 calc R . .
C11 C 0.1586(8) 1.1963(18) 0.3082(5) 0.055(4) Uani 1 1 d . . .
H11A H 0.1553 1.2887 0.2904 0.066 Uiso 1 1 calc R . .
C12 C 0.1599(7) 1.2013(16) 0.3582(5) 0.048(3) Uani 1 1 d . . .
H12A H 0.1558 1.2974 0.3738 0.058 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
Hg1 N1 2.224(9) . ?
Hg1 I1 2.6003(11) . ?
Hg1 S2 2.855(3) . ?
Hg1 S1 3.012(3) . ?
Hg1 I4' 3.316(11) . ?
Hg2 I3 2.7029(10) . ?
Hg2 I4 2.709(16) . ?
Hg2 I2 2.716(15) 8_565 ?
Hg2 I2' 2.725(16) 8_565 ?
Hg2 I4' 2.805(16) . ?
Hg2 I2' 3.052(15) . ?
Hg2 I2 3.147(15) . ?
I2 Hg2 2.716(15) 8 ?
I2' Hg2 2.725(16) 8 ?
S1 C3 1.836(13) . ?
S1 C4 1.839(13) . ?
S2 C8 1.832(13) . ?
S2 C7 1.834(14) . ?
N1 C5 1.505(14) . ?
N1 C6 1.507(14) . ?
C1 C9 1.374(18) . ?
C1 C2 1.387(18) . ?
C2 C12 1.380(19) . ?
C2 C3 1.482(17) . ?
C4 C5 1.491(18) . ?
C6 C7 1.516(16) . ?
C8 C9 1.519(19) . ?
C9 C10 1.384(19) . ?
C10 C11 1.35(2) . ?
C11 C12 1.388(18) . ?

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 Hg1 I1 162.7(2) . . ?
N1 Hg1 S2 79.6(2) . . ?
I1 Hg1 S2 117.73(8) . . ?
N1 Hg1 S1 76.3(2) . . ?
I1 Hg1 S1 92.22(7) . . ?
S2 Hg1 S1 123.09(9) . . ?
N1 Hg1 I4' 82.6(3) . . ?
I1 Hg1 I4' 102.6(3) . . ?
S2 Hg1 I4' 72.5(3) . . ?
S1 Hg1 I4' 150.0(2) . . ?
I3 Hg2 I4 111.6(3) . . ?
I3 Hg2 I2 120.9(3) . 8_565 ?
I4 Hg2 I2 122.7(3) . 8_565 ?
I3 Hg2 I2' 125.5(3) . 8_565 ?
I4 Hg2 I2' 116.0(3) . 8_565 ?
I2 Hg2 I2' 7.2(4) 8_565 8_565 ?
I3 Hg2 I4' 110.0(3) . . ?
I4 Hg2 I4' 2.5(8) . . ?
I2 Hg2 I4' 123.3(3) 8_565 . ?
I2' Hg2 I4' 116.5(3) 8_565 . ?
I3 Hg2 I2' 96.0(3) . . ?
I4 Hg2 I2' 106.0(4) . . ?
I2 Hg2 I2' 90.3(4) 8_565 . ?
I2' Hg2 I2' 95.1(4) 8_565 . ?
I4' Hg2 I2' 108.3(4) . . ?
I3 Hg2 I2 98.9(3) . . ?
I4 Hg2 I2 99.9(4) . . ?
I2 Hg2 I2 93.3(4) 8_565 . ?
I2' Hg2 I2 97.6(3) 8_565 . ?
I4' Hg2 I2 102.3(4) . . ?
I2' Hg2 I2 6.0(4) . . ?
Hg2 I2 Hg2 98.5(4) 8 . ?
Hg2 I2' Hg2 100.6(5) 8 . ?
Hg2 I4' Hg1 117.3(4) . . ?
C3 S1 C4 103.5(6) . . ?
C3 S1 Hg1 107.4(4) . . ?
C4 S1 Hg1 91.8(4) . . ?
C8 S2 C7 101.9(7) . . ?
C8 S2 Hg1 112.7(5) . . ?
C7 S2 Hg1 91.1(4) . . ?
C5 N1 C6 112.1(9) . . ?
C5 N1 Hg1 112.3(7) . . ?
C6 N1 Hg1 112.4(6) . . ?
C9 C1 C2 121.8(13) . . ?
C12 C2 C1 117.6(12) . . ?
C12 C2 C3 121.6(12) . . ?
C1 C2 C3 120.4(12) . . ?
C2 C3 S1 114.0(8) . . ?
C5 C4 S1 111.2(9) . . ?
C4 C5 N1 117.6(9) . . ?
N1 C6 C7 112.6(10) . . ?
C6 C7 S2 116.0(8) . . ?
C9 C8 S2 112.1(8) . . ?
C1 C9 C10 118.1(12) . . ?
C1 C9 C8 120.2(13) . . ?
C10 C9 C8 121.4(12) . . ?
C11 C10 C9 121.6(12) . . ?
C10 C11 C12 119.5(14) . . ?
C2 C12 C11 121.0(13) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         5.264
_refine_diff_density_min         -3.345
_refine_diff_density_rms         0.267

#####################################################

# start Validation Reply Form
_vrf_ABSTM02_Complex3b           
;
PROBLEM: Tmin and Tmax not reported, even though the correction
RESPONSE: Each Tmax and Tmin value is not available on SADABS
by Bruker/Simens area detector absorption
and other corrections software
;

# end Validation Reply Form
#####################################################

data_Complex4
_database_code_depnum_ccdc_archive 'CCDC 682710'

_audit_creation_method           SHELXTL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H17 Br4 Hg2 N S2'
_chemical_formula_weight         960.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Hg Hg -2.3894 9.2266 '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

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                   13.5645(11)
_cell_length_b                   11.9094(10)
_cell_length_c                   12.4053(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.114(2)
_cell_angle_gamma                90.00
_cell_volume                     1943.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2643
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.60

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_absorpt_coefficient_mu    24.210
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
Ratio of minimum to maximum apparent transmission: 0.293163
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8437
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_sigmaI/netI    0.1607
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         26.50
_reflns_number_total             3943
_reflns_number_gt                2731
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0999P)²+0.0000P] 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         3943
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2120
_refine_ls_wR_factor_gt          0.1806
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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
Hg1 Hg 0.95899(6) 0.95091(6) 0.16028(5) 0.0280(3) Uani 1 1 d . . .
Hg2 Hg 1.36481(7) 0.98036(6) 0.36336(6) 0.0358(3) Uani 1 1 d . . .
Br1 Br 0.96891(17) 0.81295(16) 0.01210(14) 0.0354(5) Uani 1 1 d . . .
Br2 Br 1.13781(16) 0.96155(15) 0.31221(17) 0.0363(5) Uani 1 1 d . . .
Br3 Br 1.38653(16) 0.96754(16) 0.57363(15) 0.0328(5) Uani 1 1 d . . .
Br4 Br 1.38353(18) 0.82637(14) 0.23490(14) 0.0335(5) Uani 1 1 d . . .
S1 S 0.8969(4) 1.1436(3) 0.1970(3) 0.0245(10) Uani 1 1 d . . .
S2 S 0.6361(4) 0.6917(3) 0.1898(3) 0.0244(10) Uani 1 1 d . . .
N1 N 0.8825(12) 0.8947(12) 0.3064(10) 0.022(3) Uani 1 1 d . . .
H1 H 0.9271 0.8416 0.3505 0.027 Uiso 1 1 calc R . .
C1 C 0.6307(15) 1.0593(14) 0.1034(13) 0.024(4) Uani 1 1 d . . .
H1A H 0.6078 1.1206 0.1398 0.029 Uiso 1 1 calc R . .
C2 C 0.5813(14) 0.9585(12) 0.0977(14) 0.021(4) Uani 1 1 d . . .
H2A H 0.5257 0.9493 0.1310 0.025 Uiso 1 1 calc R . .
C3 C 0.6140(15) 0.8693(14) 0.0422(12) 0.027(4) Uani 1 1 d . . .
C4 C 0.6883(15) 0.8874(15) -0.0169(13) 0.026(4) Uani 1 1 d . . .
H4A H 0.7053 0.8298 -0.0623 0.032 Uiso 1 1 calc R . .
C5 C 0.7346(17) 0.9862(16) -0.0084(12) 0.032(5) Uani 1 1 d . . .
H5A H 0.7847 0.9982 -0.0490 0.038 Uiso 1 1 calc R . .
C6 C 0.7128(14) 1.0743(12) 0.0579(12) 0.018(3) Uani 1 1 d . . .
C7 C 0.7824(15) 1.1752(14) 0.0824(14) 0.026(4) Uani 1 1 d . . .
H7A H 0.7452 1.2395 0.1041 0.031 Uiso 1 1 calc R . .
H7B H 0.8042 1.1966 0.0146 0.031 Uiso 1 1 calc R . .
C8 C 0.8401(15) 1.1018(13) 0.3104(14) 0.026(4) Uani 1 1 d . . .
H8A H 0.8436 1.1663 0.3615 0.031 Uiso 1 1 calc R . .
H8B H 0.7674 1.0846 0.2788 0.031 Uiso 1 1 calc R . .
C9 C 0.8890(16) 1.0025(14) 0.3763(13) 0.026(4) Uani 1 1 d . . .
H9A H 0.8556 0.9890 0.4377 0.031 Uiso 1 1 calc R . .
H9B H 0.9614 1.0199 0.4096 0.031 Uiso 1 1 calc R . .
C10 C 0.7763(17) 0.8476(14) 0.2880(13) 0.029(5) Uani 1 1 d . . .
H10A H 0.7264 0.9038 0.2488 0.035 Uiso 1 1 calc R . .
H10B H 0.7612 0.8313 0.3605 0.035 Uiso 1 1 calc R . .
C12 C 0.5719(16) 0.7538(13) 0.0535(13) 0.027(4) Uani 1 1 d . . .
H12A H 0.5825 0.7050 -0.0072 0.033 Uiso 1 1 calc R . .
H12B H 0.4979 0.7590 0.0474 0.033 Uiso 1 1 calc R . .
C11 C 0.7665(14) 0.7387(14) 0.2182(14) 0.023(4) Uani 1 1 d . . .
H11A H 0.8122 0.6802 0.2596 0.028 Uiso 1 1 calc R . .
H11B H 0.7859 0.7534 0.1476 0.028 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
Hg1 N1 2.393(15) . ?
Hg1 Br1 2.4935(19) . ?
Hg1 S1 2.524(4) . ?
Hg1 Br2 2.6874(19) . ?
Hg2 Br4 2.4828(19) . ?
Hg2 Br3 2.557(2) . ?
Hg2 S2 2.601(4) 2_755 ?
Hg2 Br2 2.997(2) . ?
S1 C8 1.829(19) . ?
S1 C7 1.870(17) . ?
S2 C11 1.806(18) . ?
S2 C12 1.856(16) . ?
S2 Hg2 2.601(4) 2_745 ?
N1 C10 1.51(3) . ?
N1 C9 1.54(2) . ?
C1 C2 1.37(2) . ?
C1 C6 1.38(3) . ?
C2 C3 1.40(2) . ?
C3 C4 1.40(3) . ?
C3 C12 1.51(2) . ?
C4 C5 1.33(3) . ?
C5 C6 1.41(3) . ?
C6 C7 1.51(2) . ?
C8 C9 1.50(2) . ?
C10 C11 1.55(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 Hg1 Br1 119.0(3) . . ?
N1 Hg1 S1 83.8(4) . . ?
Br1 Hg1 S1 144.35(10) . . ?
N1 Hg1 Br2 88.0(3) . . ?
Br1 Hg1 Br2 110.26(7) . . ?
S1 Hg1 Br2 96.57(10) . . ?
Br4 Hg2 Br3 127.32(7) . . ?
Br4 Hg2 S2 123.15(11) . 2_755 ?
Br3 Hg2 S2 107.98(10) . 2_755 ?
Br4 Hg2 Br2 93.99(7) . . ?
Br3 Hg2 Br2 93.92(7) . . ?
S2 Hg2 Br2 94.45(12) 2_755 . ?
Hg1 Br2 Hg2 148.99(9) . . ?
C8 S1 C7 102.2(9) . . ?
C8 S1 Hg1 96.5(5) . . ?
C7 S1 Hg1 107.3(6) . . ?
C11 S2 C12 105.9(9) . . ?
C11 S2 Hg2 107.0(6) . 2_745 ?
C12 S2 Hg2 100.5(5) . 2_745 ?
C10 N1 C9 108.4(15) . . ?
C10 N1 Hg1 124.3(9) . . ?
C9 N1 Hg1 102.6(10) . . ?
C2 C1 C6 121.8(16) . . ?
C1 C2 C3 118.8(19) . . ?
C2 C3 C4 119.9(16) . . ?
C2 C3 C12 118.3(19) . . ?
C4 C3 C12 121.7(17) . . ?
C5 C4 C3 118.8(17) . . ?
C4 C5 C6 123(2) . . ?
C1 C6 C5 116.7(17) . . ?
C1 C6 C7 123.2(15) . . ?
C5 C6 C7 120.0(18) . . ?
C6 C7 S1 110.8(11) . . ?
C9 C8 S1 114.9(14) . . ?
C8 C9 N1 113.2(13) . . ?
N1 C10 C11 110.1(17) . . ?
C3 C12 S2 110.1(10) . . ?
C10 C11 S2 108.4(14) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         4.920
_refine_diff_density_min         -5.943
_refine_diff_density_rms         0.561

#####################################################

# start Validation Reply Form
_vrf_ABSTM02_Complex4            
;
PROBLEM: Tmin and Tmax not reported, even though the correction
RESPONSE: Each Tmax and Tmin value is not available on SADABS
by Bruker/Simens area detector absorption
and other corrections software
;

# end Validation Reply Form
#####################################################


