Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2001


data_global

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Eva M. Barranco'
'Olga Crespo'
'M. Concepcion Gimeno'
'Peter G. Jones'
'Antonio Laguna'
'Cristina Sarroca'

_publ_contact_author_name     	'Prof Antonio Laguna'  
_publ_contact_author_address 
;
Prof Antonio Laguna
Departamento de Quimica Inorganica, Inst de Ciencia de Materiales de Aragon
Universidad de Zaragoza-CSIC
E-50009 Zaragoza
SPAIN
;

_publ_contact_author_email       'ALAGUNA@POSTA.UNIZAR.ES'

_publ_section_title
;
1,1'-bis(2-pyridylthio)ferrocene:  A new ligand in gold and silver
chemistry
;


data_concha1 #(complex 3 in the MS)

_database_code_CSD	165748


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C58 H46 Au2 F6 Fe N2 O6 P2 S4' 
_chemical_formula_weight          1620.93 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0061   0.0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'F'  'F'   0.0171   0.0103 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'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' 
'Au'  'Au'  -2.0133   8.8022 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Fe'  'Fe'   0.3463   0.8444 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1

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

_cell_length_a                    8.9540(10) 
_cell_length_b                    9.9810(10) 
_cell_length_c                    17.050(2) 
_cell_angle_alpha                 90.010(10) 
_cell_angle_beta                  98.830(10) 
_cell_angle_gamma                 103.090(10) 
_cell_volume                      1465.6(3) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     62 
_cell_measurement_theta_min       5
_cell_measurement_theta_max       12.5 

_exptl_crystal_description        plate
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.75 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.08 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.837 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              788 
_exptl_absorpt_coefficient_mu     5.505 
_exptl_absorpt_correction_type    Psi-scans 
_exptl_absorpt_correction_T_min   0.1042 
_exptl_absorpt_correction_T_max   0.6672 
_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   Siemens-P4 
_diffrn_measurement_method        theta-2theta 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  247 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         0
_diffrn_reflns_number             6962 
_diffrn_reflns_av_R_equivalents   0.0358 
_diffrn_reflns_av_sigmaI/netI     0.0420 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -3 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          3.11 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              5116 
_reflns_number_gt                 4399 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        Siemens-XSCANS 
_computing_cell_refinement        Siemens-XSCANS
_computing_data_reduction         Siemens-XSCANS
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     XP 
_computing_publication_material   SHELX-97 

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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/[\s^2^(Fo^2^)+(0.0828P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     riding
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5116 
_refine_ls_number_parameters      367 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0507 
_refine_ls_R_factor_gt            0.0430 
_refine_ls_wR_factor_ref          0.1128 
_refine_ls_wR_factor_gt           0.1097 
_refine_ls_goodness_of_fit_ref    1.023 
_refine_ls_restrained_S_all       1.023 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_adp_type 
_atom_site_occupancy 
_atom_site_symmetry_multiplicity 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Au Au 0.17226(3) 0.04256(3) 0.197031(15) 0.02848(12) Uani 1 1 d . . . 
Fe Fe 0.0000 -0.5000 0.0000 0.0297(3) Uani 1 2 d S . . 
P P 0.1014(2) 0.01126(18) 0.31745(10) 0.0259(4) Uani 1 1 d . . . 
N N 0.2460(7) 0.0743(6) 0.0871(4) 0.0279(12) Uani 1 1 d . . . 
S1 S 0.0710(3) -0.1737(2) 0.05289(13) 0.0474(6) Uani 1 1 d . . . 
C1 C 0.2053(8) -0.0261(7) 0.0290(4) 0.0305(16) Uani 1 1 d . . . 
C2 C 0.2632(9) -0.0066(8) -0.0421(4) 0.0340(16) Uani 1 1 d . . . 
H2 H 0.2376 -0.0783 -0.0819 0.041 Uiso 1 1 calc R . . 
C3 C 0.3584(9) 0.1184(9) -0.0541(5) 0.0383(18) Uani 1 1 d . . . 
H3 H 0.3996 0.1334 -0.1023 0.046 Uiso 1 1 calc R . . 
C4 C 0.3937(9) 0.2212(8) 0.0038(5) 0.0372(18) Uani 1 1 d . . . 
H4 H 0.4556 0.3088 -0.0052 0.045 Uiso 1 1 calc R . . 
C5 C 0.3394(8) 0.1973(7) 0.0749(5) 0.0343(17) Uani 1 1 d . . . 
H5 H 0.3675 0.2674 0.1157 0.041 Uiso 1 1 calc R . . 
C6 C 0.0951(9) -0.3007(7) -0.0128(4) 0.0330(16) Uani 1 1 d . . . 
C7 C -0.0122(9) -0.3557(7) -0.0829(4) 0.0337(16) Uani 1 1 d . . . 
H7 H -0.1034 -0.3262 -0.1042 0.040 Uiso 1 1 calc R . . 
C8 C 0.0435(11) -0.4601(8) -0.1132(5) 0.047(2) Uani 1 1 d . . . 
H8 H -0.0032 -0.5138 -0.1603 0.057 Uiso 1 1 calc R . . 
C9 C 0.1821(11) -0.4754(9) -0.0630(6) 0.055(3) Uani 1 1 d . . . 
H9 H 0.2417 -0.5411 -0.0694 0.066 Uiso 1 1 calc R . . 
C10 C 0.2114(9) -0.3738(9) -0.0026(5) 0.043(2) Uani 1 1 d . . . 
H10 H 0.2976 -0.3572 0.0391 0.051 Uiso 1 1 calc R . . 
C21 C -0.0831(9) 0.0545(7) 0.3216(4) 0.0313(16) Uani 1 1 d . . . 
C22 C -0.2122(10) -0.0144(9) 0.2696(5) 0.0433(19) Uani 1 1 d . . . 
H22 H -0.2027 -0.0848 0.2345 0.052 Uiso 1 1 calc R . . 
C23 C -0.3556(11) 0.0182(11) 0.2682(6) 0.056(2) Uani 1 1 d . . . 
H23 H -0.4439 -0.0307 0.2331 0.067 Uiso 1 1 calc R . . 
C24 C -0.3683(10) 0.1210(10) 0.3177(6) 0.052(2) Uani 1 1 d . . . 
H24 H -0.4653 0.1458 0.3153 0.063 Uiso 1 1 calc R . . 
C25 C -0.2411(10) 0.1904(9) 0.3717(6) 0.048(2) Uani 1 1 d . . . 
H25 H -0.2521 0.2603 0.4067 0.057 Uiso 1 1 calc R . . 
C26 C -0.0986(10) 0.1570(8) 0.3740(5) 0.0376(17) Uani 1 1 d . . . 
H26 H -0.0117 0.2032 0.4110 0.045 Uiso 1 1 calc R . . 
C31 C 0.2422(8) 0.1166(7) 0.3939(4) 0.0283(15) Uani 1 1 d . . . 
C32 C 0.2900(10) 0.0641(8) 0.4672(4) 0.0374(17) Uani 1 1 d . . . 
H32 H 0.2456 -0.0283 0.4784 0.045 Uiso 1 1 calc R . . 
C33 C 0.4019(11) 0.1458(9) 0.5239(5) 0.050(2) Uani 1 1 d . . . 
H33 H 0.4344 0.1101 0.5736 0.060 Uiso 1 1 calc R . . 
C34 C 0.4652(11) 0.2813(9) 0.5062(6) 0.051(2) Uani 1 1 d . . . 
H34 H 0.5405 0.3387 0.5447 0.061 Uiso 1 1 calc R . . 
C35 C 0.4207(11) 0.3327(9) 0.4345(6) 0.048(2) Uani 1 1 d . . . 
H35 H 0.4675 0.4246 0.4235 0.058 Uiso 1 1 calc R . . 
C36 C 0.3078(10) 0.2530(8) 0.3769(5) 0.0402(18) Uani 1 1 d . . . 
H36 H 0.2762 0.2901 0.3274 0.048 Uiso 1 1 calc R . . 
C41 C 0.0807(8) -0.1668(7) 0.3455(4) 0.0266(14) Uani 1 1 d . . . 
C42 C 0.1642(9) -0.2470(8) 0.3143(5) 0.0365(17) Uani 1 1 d . . . 
H42 H 0.2315 -0.2097 0.2779 0.044 Uiso 1 1 calc R . . 
C43 C 0.1506(12) -0.3811(8) 0.3358(5) 0.048(2) Uani 1 1 d . . . 
H43 H 0.2078 -0.4366 0.3135 0.057 Uiso 1 1 calc R . . 
C44 C 0.0549(12) -0.4360(8) 0.3893(5) 0.052(2) Uani 1 1 d . . . 
H44 H 0.0477 -0.5284 0.4046 0.062 Uiso 1 1 calc R . . 
C45 C -0.0308(11) -0.3564(9) 0.4206(5) 0.046(2) Uani 1 1 d . . . 
H45 H -0.0981 -0.3951 0.4569 0.055 Uiso 1 1 calc R . . 
C46 C -0.0197(9) -0.2203(8) 0.3997(5) 0.0356(17) Uani 1 1 d . . . 
H46 H -0.0779 -0.1649 0.4214 0.043 Uiso 1 1 calc R . . 
C50 C -0.3626(11) -0.4439(11) 0.2549(6) 0.055(2) Uani 1 1 d . . . 
F1 F -0.3697(9) -0.4036(11) 0.3290(4) 0.120(4) Uani 1 1 d . . . 
F2 F -0.3289(8) -0.5626(8) 0.2564(5) 0.100(3) Uani 1 1 d . . . 
F3 F -0.2442(6) -0.3564(7) 0.2314(4) 0.0683(17) Uani 1 1 d . . . 
S2 S -0.5449(2) -0.4444(2) 0.19158(12) 0.0385(4) Uani 1 1 d . . . 
O1 O -0.5662(8) -0.3071(7) 0.1990(5) 0.0646(19) Uani 1 1 d . . . 
O2 O -0.5128(7) -0.4814(6) 0.1143(3) 0.0438(13) Uani 1 1 d . . . 
O3 O -0.6534(7) -0.5512(6) 0.2230(4) 0.0483(15) Uani 1 1 d . . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Au 0.03849(18) 0.02934(17) 0.01667(15) 0.00059(10) 0.00891(10) 0.00278(11) 
Fe 0.0334(7) 0.0250(7) 0.0310(8) -0.0025(6) 0.0098(6) 0.0042(6) 
P 0.0363(9) 0.0258(9) 0.0174(8) 0.0022(7) 0.0074(7) 0.0084(7) 
N 0.036(3) 0.022(3) 0.028(3) 0.001(2) 0.009(3) 0.009(2) 
S1 0.0677(14) 0.0298(10) 0.0398(11) -0.0092(8) 0.0283(10) -0.0124(9) 
C1 0.037(4) 0.024(3) 0.026(4) -0.005(3) 0.009(3) -0.005(3) 
C2 0.046(4) 0.034(4) 0.021(3) 0.000(3) 0.012(3) 0.003(3) 
C3 0.043(4) 0.047(5) 0.026(4) 0.007(3) 0.018(3) 0.005(4) 
C4 0.033(4) 0.029(4) 0.046(5) 0.006(3) 0.016(3) -0.006(3) 
C5 0.032(4) 0.026(4) 0.041(4) 0.001(3) 0.006(3) -0.002(3) 
C6 0.041(4) 0.026(4) 0.028(4) 0.002(3) 0.010(3) -0.005(3) 
C7 0.038(4) 0.030(4) 0.029(4) 0.008(3) 0.003(3) 0.000(3) 
C8 0.072(6) 0.032(4) 0.037(5) -0.003(4) 0.019(4) 0.003(4) 
C9 0.062(6) 0.042(5) 0.080(7) 0.023(5) 0.049(6) 0.025(4) 
C10 0.031(4) 0.045(5) 0.048(5) 0.012(4) 0.009(4) -0.003(4) 
C21 0.041(4) 0.031(4) 0.024(3) 0.006(3) 0.013(3) 0.008(3) 
C22 0.042(4) 0.048(5) 0.041(5) -0.011(4) -0.002(4) 0.018(4) 
C23 0.047(5) 0.064(6) 0.053(6) -0.006(5) 0.004(4) 0.010(5) 
C24 0.040(5) 0.053(5) 0.072(7) 0.007(5) 0.013(4) 0.026(4) 
C25 0.053(5) 0.040(5) 0.057(6) -0.005(4) 0.016(4) 0.021(4) 
C26 0.046(4) 0.031(4) 0.039(4) 0.001(3) 0.014(4) 0.011(3) 
C31 0.035(4) 0.032(4) 0.019(3) 0.000(3) 0.005(3) 0.010(3) 
C32 0.053(5) 0.028(4) 0.029(4) 0.002(3) 0.003(3) 0.008(3) 
C33 0.068(6) 0.050(5) 0.029(4) 0.010(4) -0.013(4) 0.020(4) 
C34 0.052(5) 0.047(5) 0.047(5) -0.018(4) 0.003(4) 0.003(4) 
C35 0.059(5) 0.028(4) 0.054(5) -0.005(4) 0.011(4) -0.002(4) 
C36 0.052(5) 0.029(4) 0.041(5) -0.001(3) 0.011(4) 0.011(4) 
C41 0.037(4) 0.022(3) 0.020(3) 0.002(3) -0.002(3) 0.009(3) 
C42 0.045(4) 0.037(4) 0.031(4) -0.001(3) 0.004(3) 0.019(3) 
C43 0.073(6) 0.031(4) 0.040(5) -0.001(4) -0.002(4) 0.020(4) 
C44 0.083(7) 0.023(4) 0.042(5) 0.009(4) -0.012(5) 0.012(4) 
C45 0.056(5) 0.040(5) 0.035(4) 0.010(4) 0.002(4) 0.003(4) 
C46 0.046(4) 0.030(4) 0.030(4) 0.006(3) 0.005(3) 0.007(3) 
C50 0.045(5) 0.073(7) 0.041(5) 0.012(5) 0.001(4) 0.002(5) 
F1 0.080(5) 0.224(11) 0.030(3) -0.015(5) 0.000(3) -0.017(6) 
F2 0.076(5) 0.088(5) 0.133(7) 0.048(5) -0.009(4) 0.031(4) 
F3 0.044(3) 0.084(4) 0.065(4) -0.011(3) 0.008(3) -0.010(3) 
S2 0.0403(10) 0.0358(10) 0.0372(10) 0.0040(8) 0.0091(8) 0.0018(8) 
O1 0.071(5) 0.040(4) 0.088(5) 0.000(4) 0.026(4) 0.014(3) 
O2 0.056(3) 0.047(3) 0.029(3) 0.001(2) 0.009(3) 0.011(3) 
O3 0.046(3) 0.052(4) 0.041(3) 0.009(3) 0.011(3) -0.003(3) 

_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 
Au N 2.083(6) . y 
Au P 2.2420(17) . y 
Fe C6 2.005(7) 2_545 ? 
Fe C6 2.005(7) . ? 
Fe C7 2.027(7) 2_545 ? 
Fe C7 2.027(7) . ? 
Fe C10 2.029(7) 2_545 ? 
Fe C10 2.029(7) . ? 
Fe C8 2.049(8) . ? 
Fe C8 2.049(8) 2_545 ? 
Fe C9 2.056(8) . ? 
Fe C9 2.056(8) 2_545 ? 
P C21 1.811(8) . y 
P C31 1.814(7) . y 
P C41 1.817(7) . y 
N C5 1.356(9) . y 
N C1 1.357(9) . y 
S1 C6 1.762(8) . y 
S1 C1 1.770(7) . y 
C1 C2 1.386(10) . ? 
C2 C3 1.377(10) . ? 
C3 C4 1.373(11) . ? 
C4 C5 1.375(11) . ? 
C6 C10 1.391(12) . ? 
C6 C7 1.436(10) . ? 
C7 C8 1.385(12) . ? 
C8 C9 1.434(14) . ? 
C9 C10 1.398(14) . ? 
C21 C22 1.386(11) . ? 
C21 C26 1.402(11) . ? 
C22 C23 1.391(12) . ? 
C23 C24 1.363(14) . ? 
C24 C25 1.395(14) . ? 
C25 C26 1.385(12) . ? 
C31 C32 1.398(10) . ? 
C31 C36 1.405(10) . ? 
C32 C33 1.391(12) . ? 
C33 C34 1.395(13) . ? 
C34 C35 1.364(13) . ? 
C35 C36 1.397(12) . ? 
C41 C42 1.368(10) . ? 
C41 C46 1.409(10) . ? 
C42 C43 1.371(11) . ? 
C43 C44 1.376(14) . ? 
C44 C45 1.381(14) . ? 
C45 C46 1.391(11) . ? 
C50 F2 1.287(13) . ? 
C50 F3 1.326(10) . ? 
C50 F1 1.341(12) . ? 
C50 S2 1.812(9) . ? 
S2 O1 1.434(7) . ? 
S2 O3 1.434(6) . ? 
S2 O2 1.456(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 
N Au P 178.01(17) . . y 
C6 Fe C6 180.0 2_545 . ? 
C6 Fe C7 41.7(3) 2_545 2_545 ? 
C6 Fe C7 138.3(3) . 2_545 ? 
C6 Fe C7 138.3(3) 2_545 . ? 
C6 Fe C7 41.7(3) . . ? 
C7 Fe C7 180.0(3) 2_545 . ? 
C6 Fe C10 40.3(3) 2_545 2_545 ? 
C6 Fe C10 139.7(3) . 2_545 ? 
C7 Fe C10 68.7(3) 2_545 2_545 ? 
C7 Fe C10 111.3(3) . 2_545 ? 
C6 Fe C10 139.7(3) 2_545 . ? 
C6 Fe C10 40.3(3) . . ? 
C7 Fe C10 111.3(3) 2_545 . ? 
C7 Fe C10 68.7(3) . . ? 
C10 Fe C10 180.000(1) 2_545 . ? 
C6 Fe C8 112.3(3) 2_545 . ? 
C6 Fe C8 67.7(3) . . ? 
C7 Fe C8 140.3(3) 2_545 . ? 
C7 Fe C8 39.7(3) . . ? 
C10 Fe C8 112.7(4) 2_545 . ? 
C10 Fe C8 67.3(4) . . ? 
C6 Fe C8 67.7(3) 2_545 2_545 ? 
C6 Fe C8 112.3(3) . 2_545 ? 
C7 Fe C8 39.7(3) 2_545 2_545 ? 
C7 Fe C8 140.3(3) . 2_545 ? 
C10 Fe C8 67.3(4) 2_545 2_545 ? 
C10 Fe C8 112.7(4) . 2_545 ? 
C8 Fe C8 180.0(5) . 2_545 ? 
C6 Fe C9 111.7(3) 2_545 . ? 
C6 Fe C9 68.3(3) . . ? 
C7 Fe C9 111.1(3) 2_545 . ? 
C7 Fe C9 68.9(3) . . ? 
C10 Fe C9 140.0(4) 2_545 . ? 
C10 Fe C9 40.0(4) . . ? 
C8 Fe C9 40.9(4) . . ? 
C8 Fe C9 139.1(4) 2_545 . ? 
C6 Fe C9 68.3(3) 2_545 2_545 ? 
C6 Fe C9 111.7(3) . 2_545 ? 
C7 Fe C9 68.9(3) 2_545 2_545 ? 
C7 Fe C9 111.1(3) . 2_545 ? 
C10 Fe C9 40.0(4) 2_545 2_545 ? 
C10 Fe C9 140.0(4) . 2_545 ? 
C8 Fe C9 139.1(4) . 2_545 ? 
C8 Fe C9 40.9(4) 2_545 2_545 ? 
C9 Fe C9 180.0(5) . 2_545 ? 
C21 P C31 106.8(3) . . ? 
C21 P C41 106.8(3) . . ? 
C31 P C41 107.4(3) . . ? 
C21 P Au 112.2(2) . . y 
C31 P Au 111.9(2) . . y 
C41 P Au 111.5(2) . . y 
C5 N C1 120.1(6) . . y 
C5 N Au 118.5(5) . . y 
C1 N Au 121.3(4) . . y 
C6 S1 C1 102.2(3) . . y 
N C1 C2 120.7(6) . . y
N C1 S1 113.5(5) . . y 
C2 C1 S1 125.8(6) . . y 
C3 C2 C1 119.0(7) . . ? 
C4 C3 C2 119.8(7) . . ? 
C3 C4 C5 120.0(7) . . ? 
N C5 C4 120.3(7) . . y
C10 C6 C7 108.1(7) . . ? 
C10 C6 S1 126.6(6) . . y 
C7 C6 S1 125.0(6) . . y
C10 C6 Fe 70.8(4) . . ? 
C7 C6 Fe 70.0(4) . . ? 
S1 C6 Fe 120.4(4) . . ? 
C8 C7 C6 106.4(7) . . ? 
C8 C7 Fe 71.0(5) . . ? 
C6 C7 Fe 68.3(4) . . ? 
C7 C8 C9 110.0(8) . . ? 
C7 C8 Fe 69.3(5) . . ? 
C9 C8 Fe 69.8(5) . . ? 
C10 C9 C8 105.8(7) . . ? 
C10 C9 Fe 68.9(5) . . ? 
C8 C9 Fe 69.3(5) . . ? 
C6 C10 C9 109.7(8) . . ? 
C6 C10 Fe 68.9(4) . . ? 
C9 C10 Fe 71.0(5) . . ? 
C22 C21 C26 119.3(7) . . ? 
C22 C21 P 118.4(6) . . ? 
C26 C21 P 122.3(6) . . ? 
C21 C22 C23 120.8(8) . . ? 
C24 C23 C22 119.5(9) . . ? 
C23 C24 C25 120.9(8) . . ? 
C26 C25 C24 119.8(8) . . ? 
C25 C26 C21 119.7(8) . . ? 
C32 C31 C36 120.0(7) . . ? 
C32 C31 P 121.8(6) . . ? 
C36 C31 P 118.1(6) . . ? 
C33 C32 C31 120.7(7) . . ? 
C32 C33 C34 118.6(7) . . ? 
C35 C34 C33 121.0(8) . . ? 
C34 C35 C36 121.4(8) . . ? 
C35 C36 C31 118.2(8) . . ? 
C42 C41 C46 120.8(7) . . ? 
C42 C41 P 119.6(6) . . ? 
C46 C41 P 119.6(6) . . ? 
C41 C42 C43 120.0(8) . . ? 
C42 C43 C44 120.6(9) . . ? 
C43 C44 C45 119.9(7) . . ? 
C44 C45 C46 120.7(8) . . ? 
C45 C46 C41 118.0(8) . . ? 
F2 C50 F3 106.6(9) . . ? 
F2 C50 F1 109.1(9) . . ? 
F3 C50 F1 106.8(8) . . ? 
F2 C50 S2 112.6(7) . . ? 
F3 C50 S2 112.1(7) . . ? 
F1 C50 S2 109.4(7) . . ? 
O1 S2 O3 116.5(4) . . ? 
O1 S2 O2 114.8(4) . . ? 
O3 S2 O2 113.2(4) . . ? 
O1 S2 C50 105.0(5) . . ? 
O3 S2 C50 103.2(4) . . ? 
O2 S2 C50 101.7(4) . . ? 

_diffrn_measured_fraction_theta_max    0.991 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.991 
_refine_diff_density_max    2.624 
_refine_diff_density_min   -2.952 
_refine_diff_density_rms    0.175 
#=======================================END

data_cortado #(complex 4)

_database_code_CSD	165749


_audit_creation_method            SHELXL
_chemical_name_systematic
;
?
;
_chemical_name_common             CORTADO
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C62 H30 Au2 F30 Fe N2 S2'
_chemical_formula_weight          1886.78
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
'Fe'  'Fe'   0.3463   0.8444
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Au'  'Au'  -2.0133   8.8022
'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'

_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    P-1

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

_cell_length_a                    9.2447(16)
_cell_length_b                    12.7873(18)
_cell_length_c                    13.5004(18)
_cell_angle_alpha                 82.283(10)
_cell_angle_beta                  78.168(12)
_cell_angle_gamma                 74.357(10)
_cell_volume                      1498.9(4)
_cell_formula_units_Z             1
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     54
_cell_measurement_theta_min       10
_cell_measurement_theta_max       25

_exptl_crystal_description        prism
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.60
_exptl_crystal_size_mid           0.30
_exptl_crystal_size_min           0.25
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.090
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              902
_exptl_absorpt_coefficient_mu     5.329
_exptl_absorpt_correction_type    psi-scans
_exptl_absorpt_correction_T_min   0.854
_exptl_absorpt_correction_T_max   1.000

_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        'siemens P4'
_diffrn_measurement_method        '\w scans'
_diffrn_standards_number          3
_diffrn_standards_interval_count  247
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         0
_diffrn_reflns_number             5620
_diffrn_reflns_av_R_equivalents   0.0178
_diffrn_reflns_av_sigmaI/netI     0.0452
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          3.01
_diffrn_reflns_theta_max          25.00
_reflns_number_total              5261
_reflns_number_observed           4388
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'siemens xscans'
_computing_cell_refinement        'siemens xscans'
_computing_data_reduction         'siemens xscans'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     'siemens xp'
_computing_publication_material   shelx 93

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  Weighted R-factors wR and all
goodnesses of fit S are based on F^2^, conventional R-factors R
are based on F, with F set to zero for negative F^2^. The observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

A poorly defined region of residual electron density near an inversion
centre was tentatively identified as a disorderd hexane molecule (atoms
X1-X3). Molecular weight and associated parameters are based on
this assumption.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     riding
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          5261
_refine_ls_number_parameters      433
_refine_ls_number_restraints      392
_refine_ls_R_factor_all           0.0423
_refine_ls_R_factor_obs           0.0323
_refine_ls_wR_factor_all          0.0763
_refine_ls_wR_factor_obs          0.0738
_refine_ls_goodness_of_fit_all    0.956
_refine_ls_goodness_of_fit_obs    1.022
_refine_ls_restrained_S_all       0.924
_refine_ls_restrained_S_obs       0.981
_refine_ls_shift/esd_max          0.003
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Au Au 0.25481(3) 0.243292(17) 0.256072(17) 0.02708(8) Uani 1 d . .
Fe Fe 0.0000 0.0000 0.0000 0.0293(3) Uani 1 d S .
S S 0.1822(2) 0.06411(13) 0.14820(14) 0.0498(5) Uani 1 d . .
C11 C 0.0891(6) 0.1974(4) 0.3668(4) 0.0290(12) Uani 1 d DU .
C12 C -0.0575(6) 0.2053(4) 0.3528(4) 0.0362(13) Uani 1 d DU .
C13 C -0.1657(7) 0.1726(5) 0.4283(5) 0.0438(15) Uani 1 d DU .
C14 C -0.1297(7) 0.1322(5) 0.5221(5) 0.0447(15) Uani 1 d DU .
C15 C 0.0134(7) 0.1235(5) 0.5397(4) 0.0385(14) Uani 1 d DU .
C16 C 0.1203(7) 0.1547(4) 0.4620(4) 0.0349(13) Uani 1 d DU .
F1 F -0.0987(4) 0.2456(3) 0.2628(3) 0.0471(9) Uani 1 d DU .
F2 F -0.3061(4) 0.1787(3) 0.4098(3) 0.0643(11) Uani 1 d DU .
F3 F -0.2345(5) 0.0990(3) 0.5955(3) 0.0653(12) Uani 1 d DU .
F4 F 0.0495(5) 0.0824(3) 0.6313(3) 0.0557(10) Uani 1 d DU .
F5 F 0.2607(4) 0.1433(3) 0.4832(2) 0.0460(9) Uani 1 d DU .
C21 C 0.1342(6) 0.3983(4) 0.2678(4) 0.0313(12) Uani 1 d DU .
C22 C 0.0519(6) 0.4553(4) 0.1939(4) 0.0363(13) Uani 1 d DU .
C23 C -0.0285(7) 0.5638(5) 0.2017(5) 0.0497(16) Uani 1 d DU .
C24 C -0.0264(8) 0.6162(5) 0.2828(5) 0.0538(17) Uani 1 d DU .
C25 C 0.0546(8) 0.5612(5) 0.3576(5) 0.0541(17) Uani 1 d DU .
C26 C 0.1322(7) 0.4529(4) 0.3493(5) 0.0401(14) Uani 1 d DU .
F6 F 0.0491(4) 0.4071(3) 0.1128(3) 0.0499(9) Uani 1 d DU .
F7 F -0.1080(5) 0.6172(3) 0.1294(3) 0.0701(13) Uani 1 d DU .
F8 F -0.1017(5) 0.7210(3) 0.2891(4) 0.0764(14) Uani 1 d DU .
F9 F 0.0599(6) 0.6136(3) 0.4358(4) 0.0789(14) Uani 1 d DU .
F10 F 0.2096(5) 0.4021(3) 0.4227(3) 0.0589(11) Uani 1 d DU .
C31 C 0.4187(6) 0.2998(4) 0.1492(5) 0.0412(14) Uani 1 d DU .
C32 C 0.4330(8) 0.2970(5) 0.0460(5) 0.0564(18) Uani 1 d DU .
C33 C 0.5385(10) 0.3405(5) -0.0229(6) 0.077(2) Uani 1 d DU .
C34 C 0.6319(9) 0.3877(5) 0.0116(6) 0.079(3) Uani 1 d DU .
C35 C 0.6208(8) 0.3933(5) 0.1137(7) 0.071(2) Uani 1 d DU .
C36 C 0.5130(7) 0.3485(5) 0.1798(6) 0.0529(17) Uani 1 d DU .
F11 F 0.3433(6) 0.2499(3) 0.0083(3) 0.0751(14) Uani 1 d DU .
F12 F 0.5506(7) 0.3368(4) -0.1222(4) 0.116(2) Uani 1 d DU .
F13 F 0.7354(6) 0.4295(4) -0.0536(5) 0.130(3) Uani 1 d DU .
F14 F 0.7126(6) 0.4397(4) 0.1484(5) 0.116(2) Uani 1 d DU .
F15 F 0.5058(5) 0.3533(4) 0.2807(4) 0.0725(13) Uani 1 d DU .
N41 N 0.3866(5) 0.0814(3) 0.2476(3) 0.0279(10) Uani 1 d DU .
C42 C 0.3520(6) 0.0105(4) 0.1965(4) 0.0311(12) Uani 1 d DU .
C43 C 0.4409(7) -0.0941(4) 0.1878(5) 0.0374(14) Uani 1 d DU .
H43 H 0.4157 -0.1425 0.1504 0.045 Uiso 1 calc R .
C44 C 0.5677(7) -0.1277(5) 0.2345(5) 0.0431(15) Uani 1 d DU .
H44 H 0.6309 -0.1996 0.2291 0.052 Uiso 1 calc R .
C45 C 0.6016(7) -0.0565(5) 0.2886(5) 0.0405(14) Uani 1 d DU .
H45 H 0.6872 -0.0790 0.3221 0.049 Uiso 1 calc R .
C46 C 0.5102(6) 0.0476(4) 0.2937(4) 0.0296(12) Uani 1 d DU .
H46 H 0.5343 0.0972 0.3304 0.035 Uiso 1 calc R .
C51 C 0.1748(6) -0.0372(4) 0.0763(4) 0.0300(12) Uani 1 d DU .
C52 C 0.0830(7) -0.1127(5) 0.1090(5) 0.0446(15) Uani 1 d DU .
H52 H 0.0301 -0.1254 0.1758 0.054 Uiso 1 calc R .
C53 C 0.0858(8) -0.1653(5) 0.0223(6) 0.0577(19) Uani 1 d DU .
H53 H 0.0344 -0.2201 0.0213 0.069 Uiso 1 calc R .
C54 C 0.1736(8) -0.1248(5) -0.0591(6) 0.0591(19) Uani 1 d DU .
H54 H 0.1929 -0.1465 -0.1262 0.071 Uiso 1 calc R .
C55 C 0.2318(7) -0.0455(5) -0.0283(5) 0.0446(15) Uani 1 d DU .
H55 H 0.2971 -0.0051 -0.0703 0.054 Uiso 1 calc R .
X1 C 0.3279(17) 0.5223(12) 0.5885(11) 0.155(5) Uiso 1 d . .
X2 C 0.4881(23) 0.6203(17) 0.3862(16) 0.201(8) Uiso 1 d U .
X3 C 0.4658(34) 0.5688(20) 0.4568(21) 0.277(13) Uiso 1 d U .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au 0.02526(12) 0.02383(12) 0.03210(13) -0.00381(8) -0.00623(8) -0.00449(8)
Fe 0.0280(6) 0.0250(5) 0.0359(6) -0.0095(5) -0.0124(5) 0.0002(5)
S 0.0474(10) 0.0338(8) 0.0753(12) -0.0212(8) -0.0387(9) 0.0068(7)
C11 0.031(3) 0.022(3) 0.033(3) -0.006(2) -0.004(2) -0.005(2)
C12 0.037(3) 0.033(3) 0.040(3) -0.006(3) -0.008(3) -0.009(3)
C13 0.034(3) 0.039(3) 0.060(4) -0.007(3) -0.006(3) -0.013(3)
C14 0.052(4) 0.036(3) 0.044(3) -0.006(3) 0.006(3) -0.019(3)
C15 0.054(4) 0.031(3) 0.029(3) -0.003(2) -0.008(3) -0.008(3)
C16 0.042(3) 0.031(3) 0.036(3) -0.007(2) -0.007(3) -0.013(3)
F1 0.042(2) 0.054(2) 0.047(2) 0.0026(17) -0.0184(17) -0.0095(17)
F2 0.035(2) 0.078(3) 0.084(3) -0.002(2) -0.007(2) -0.028(2)
F3 0.059(3) 0.066(3) 0.066(3) 0.001(2) 0.015(2) -0.029(2)
F4 0.072(3) 0.058(2) 0.0337(19) 0.0030(17) -0.0063(19) -0.017(2)
F5 0.041(2) 0.062(2) 0.0390(19) -0.0002(17) -0.0186(16) -0.0135(18)
C21 0.025(3) 0.028(3) 0.039(3) -0.002(2) -0.001(2) -0.007(2)
C22 0.030(3) 0.036(3) 0.040(3) -0.003(3) 0.003(3) -0.010(3)
C23 0.030(3) 0.037(3) 0.071(4) 0.009(3) 0.001(3) -0.003(3)
C24 0.038(4) 0.030(3) 0.084(5) -0.006(3) 0.005(3) -0.003(3)
C25 0.055(4) 0.039(3) 0.065(4) -0.023(3) 0.009(3) -0.011(3)
C26 0.041(4) 0.031(3) 0.047(3) -0.008(3) -0.001(3) -0.009(3)
F6 0.055(2) 0.049(2) 0.044(2) 0.0038(17) -0.0146(18) -0.0085(18)
F7 0.062(3) 0.047(2) 0.090(3) 0.025(2) -0.026(2) 0.000(2)
F8 0.056(3) 0.028(2) 0.129(4) -0.014(2) 0.005(3) 0.0050(19)
F9 0.095(4) 0.053(2) 0.091(3) -0.041(2) -0.011(3) -0.007(2)
F10 0.071(3) 0.046(2) 0.061(2) -0.0190(19) -0.024(2) -0.001(2)
C31 0.030(3) 0.029(3) 0.056(4) -0.002(3) 0.006(3) -0.004(3)
C32 0.062(5) 0.036(4) 0.054(4) -0.006(3) 0.017(3) -0.002(3)
C33 0.091(6) 0.029(4) 0.073(5) 0.000(3) 0.039(4) 0.006(4)
C34 0.055(5) 0.025(4) 0.117(6) 0.015(4) 0.037(5) 0.007(3)
C35 0.032(4) 0.034(4) 0.130(6) 0.019(4) -0.002(4) -0.002(3)
C36 0.031(4) 0.039(4) 0.081(5) 0.007(3) -0.006(3) -0.004(3)
F11 0.121(4) 0.059(3) 0.043(2) -0.011(2) 0.000(2) -0.027(3)
F12 0.178(6) 0.055(3) 0.067(3) -0.006(2) 0.067(4) -0.014(3)
F13 0.082(4) 0.050(3) 0.191(6) 0.037(3) 0.075(4) 0.000(3)
F14 0.053(3) 0.085(4) 0.212(7) 0.040(4) -0.029(4) -0.042(3)
F15 0.064(3) 0.073(3) 0.096(4) 0.007(3) -0.037(3) -0.033(2)
N41 0.030(3) 0.027(2) 0.028(2) -0.0055(19) -0.010(2) -0.003(2)
C42 0.034(3) 0.026(3) 0.034(3) -0.005(2) -0.013(3) -0.004(2)
C43 0.035(3) 0.028(3) 0.052(4) -0.009(3) -0.016(3) -0.002(2)
C44 0.040(4) 0.032(3) 0.051(4) -0.003(3) -0.013(3) 0.004(3)
C45 0.033(3) 0.041(3) 0.046(4) 0.002(3) -0.016(3) -0.003(3)
C46 0.028(3) 0.035(3) 0.030(3) -0.003(2) -0.009(2) -0.012(2)
C51 0.027(3) 0.031(3) 0.037(3) -0.004(2) -0.018(2) -0.005(2)
C52 0.043(4) 0.034(3) 0.056(4) 0.012(3) -0.020(3) -0.007(3)
C53 0.048(4) 0.032(3) 0.105(6) -0.019(4) -0.040(4) -0.003(3)
C54 0.061(5) 0.051(4) 0.061(4) -0.034(3) -0.031(3) 0.022(3)
C55 0.026(3) 0.054(4) 0.043(3) -0.005(3) -0.005(3) 0.006(3)

_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
Au C21 2.0048(54) . y
Au C11 2.0579(55) . y
Au C31 2.0770(59) . y
Au N41 2.1049(42) . y
Fe C51 2.0090(48) . ?
Fe C51 2.0090(48) 2 ?
Fe C52 2.0314(55) . ?
Fe C52 2.0314(55) 2 ?
Fe C55 2.0314(58) 2 ?
Fe C55 2.0314(58) . ?
Fe C53 2.0519(61) 2 ?
Fe C53 2.0519(61) . ?
Fe C54 2.0485(62) 2 ?
Fe C54 2.0485(62) . ?
S C51 1.7424(55) . y
S C42 1.7554(53) . y
C11 C12 1.3817(71) . ?
C11 C16 1.3832(69) . ?
C12 F1 1.3431(60) . ?
C12 C13 1.3809(76) . ?
C13 F2 1.3522(65) . ?
C13 C14 1.3730(78) . ?
C14 F3 1.3471(70) . ?
C14 C15 1.3644(78) . ?
C15 F4 1.3480(61) . ?
C15 C16 1.3824(75) . ?
C16 F5 1.3522(61) . ?
C21 C26 1.3741(71) . ?
C21 C22 1.3873(71) . ?
C22 F6 1.3345(63) . ?
C22 C23 1.3925(75) . ?
C23 F7 1.3427(70) . ?
C23 C24 1.3656(84) . ?
C24 F8 1.3378(70) . ?
C24 C25 1.3818(85) . ?
C25 F9 1.3394(71) . ?
C25 C26 1.3847(76) . ?
C26 F10 1.3355(65) . ?
C31 C36 1.3527(81) . ?
C31 C32 1.3756(82) . ?
C32 F11 1.3535(80) . ?
C32 C33 1.3822(89) . ?
C33 F12 1.3287(88) . ?
C33 C34 1.3597(101) . ?
C34 F13 1.3339(85) . ?
C34 C35 1.3709(100) . ?
C35 F14 1.3416(89) . ?
C35 C36 1.3873(87) . ?
C36 F15 1.3585(78) . ?
N41 C42 1.3463(67) . y
N41 C46 1.3548(64) . y
C42 C43 1.3738(74) . ?
C43 C44 1.3834(79) . ?
C44 C45 1.3748(85) . ?
C45 C46 1.3725(77) . ?
C51 C55 1.4106(73) . ?
C51 C52 1.4216(75) . ?
C52 C53 1.4189(86) . ?
C53 C54 1.3580(106) . ?
C54 C55 1.4105(86) . ?
X1 X3 1.9704(300) 2_666 ?
X2 X3 1.0985(295) . ?
X3 X1 1.9704(300) 2_666 ?

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
C21 Au C11 88.16(19) . . y
C21 Au C31 88.4(2) . . y
C11 Au C31 176.0(2) . . y
C21 Au N41 177.81(19) . . y
C11 Au N41 92.07(18) . . y
C31 Au N41 91.29(19) . . y
C51 Fe C51 180.0 . 2 ?
C51 Fe C52 41.2(2) . . ?
C51 Fe C52 138.8(2) 2 . ?
C51 Fe C52 138.8(2) . 2 ?
C51 Fe C52 41.2(2) 2 2 ?
C52 Fe C52 180.0 . 2 ?
C51 Fe C55 139.1(2) . 2 ?
C51 Fe C55 40.9(2) 2 2 ?
C52 Fe C55 111.5(3) . 2 ?
C52 Fe C55 68.5(3) 2 2 ?
C51 Fe C55 40.9(2) . . ?
C51 Fe C55 139.1(2) 2 . ?
C52 Fe C55 68.5(3) . . ?
C52 Fe C55 111.5(3) 2 . ?
C55 Fe C55 180.0 2 . ?
C51 Fe C53 111.8(2) . 2 ?
C51 Fe C53 68.2(2) 2 2 ?
C52 Fe C53 139.3(2) . 2 ?
C52 Fe C53 40.7(2) 2 2 ?
C55 Fe C53 67.1(3) 2 2 ?
C55 Fe C53 112.9(3) . 2 ?
C51 Fe C53 68.2(2) . . ?
C51 Fe C53 111.8(2) 2 . ?
C52 Fe C53 40.7(2) . . ?
C52 Fe C53 139.3(2) 2 . ?
C55 Fe C53 112.9(3) 2 . ?
C55 Fe C53 67.1(3) . . ?
C53 Fe C53 180.0 2 . ?
C51 Fe C54 111.9(2) . 2 ?
C51 Fe C54 68.1(2) 2 2 ?
C52 Fe C54 112.6(3) . 2 ?
C52 Fe C54 67.4(3) 2 2 ?
C55 Fe C54 40.5(3) 2 2 ?
C55 Fe C54 139.5(3) . 2 ?
C53 Fe C54 38.7(3) 2 2 ?
C53 Fe C54 141.3(3) . 2 ?
C51 Fe C54 68.1(2) . . ?
C51 Fe C54 111.9(2) 2 . ?
C52 Fe C54 67.4(3) . . ?
C52 Fe C54 112.6(3) 2 . ?
C55 Fe C54 139.5(3) 2 . ?
C55 Fe C54 40.5(3) . . ?
C53 Fe C54 141.3(3) 2 . ?
C53 Fe C54 38.7(3) . . ?
C54 Fe C54 180.0 2 . ?
C51 S C42 103.9(2) . . y
C12 C11 C16 115.3(5) . . y
C12 C11 Au 123.9(4) . . y
C16 C11 Au 120.7(4) . . y
F1 C12 C13 117.7(5) . . ?
F1 C12 C11 119.8(5) . . ?
C13 C12 C11 122.5(5) . . ?
F2 C13 C14 119.9(6) . . ?
F2 C13 C12 120.3(5) . . ?
C14 C13 C12 119.9(5) . . ?
F3 C14 C15 120.3(5) . . ?
F3 C14 C13 120.0(6) . . ?
C15 C14 C13 119.7(6) . . ?
F4 C15 C14 119.8(5) . . ?
F4 C15 C16 121.1(5) . . ?
C14 C15 C16 119.2(5) . . ?
F5 C16 C15 116.7(5) . . ?
F5 C16 C11 119.9(5) . . ?
C15 C16 C11 123.4(5) . . ?
C26 C21 C22 117.4(5) . . ?
C26 C21 Au 120.9(4) . . ?
C22 C21 Au 121.7(4) . . ?
F6 C22 C21 120.4(5) . . ?
F6 C22 C23 118.4(5) . . ?
C21 C22 C23 121.2(6) . . ?
F7 C23 C24 119.8(6) . . ?
F7 C23 C22 120.2(6) . . ?
C24 C23 C22 120.0(6) . . ?
F8 C24 C23 119.8(6) . . ?
F8 C24 C25 120.3(6) . . ?
C23 C24 C25 119.9(6) . . ?
F9 C25 C24 119.8(6) . . ?
F9 C25 C26 120.8(6) . . ?
C24 C25 C26 119.4(6) . . ?
F10 C26 C21 120.0(5) . . ?
F10 C26 C25 117.9(6) . . ?
C21 C26 C25 122.1(6) . . ?
C36 C31 C32 116.4(7) . . ?
C36 C31 Au 119.6(5) . . y
C32 C31 Au 123.9(5) . . y
F11 C32 C31 120.5(6) . . ?
F11 C32 C33 117.3(7) . . ?
C31 C32 C33 122.1(7) . . ?
F12 C33 C34 119.4(7) . . ?
F12 C33 C32 121.2(8) . . ?
C34 C33 C32 119.4(8) . . ?
F13 C34 C33 120.3(8) . . ?
F13 C34 C35 119.1(8) . . ?
C33 C34 C35 120.5(8) . . ?
F14 C35 C34 120.9(7) . . ?
F14 C35 C36 121.2(8) . . ?
C34 C35 C36 117.9(8) . . ?
C31 C36 F15 119.4(6) . . ?
C31 C36 C35 123.7(7) . . ?
F15 C36 C35 116.9(7) . . ?
C42 N41 C46 119.0(5) . . y
C42 N41 Au 121.7(3) . . y
C46 N41 Au 119.3(4) . . y
N41 C42 C43 121.8(5) . . y
N41 C42 S 113.3(4) . . y
C43 C42 S 124.8(4) . . ?
C42 C43 C44 118.8(5) . . ?
C45 C44 C43 119.6(5) . . ?
C46 C45 C44 119.2(5) . . ?
N41 C46 C45 121.6(5) . . ?
C55 C51 C52 107.7(5) . . ?
C55 C51 S 126.6(5) . . ?
C52 C51 S 124.6(5) . . ?
C55 C51 Fe 70.4(3) . . ?
C52 C51 Fe 70.2(3) . . ?
S C51 Fe 115.4(3) . . ?
C51 C52 C53 106.6(6) . . ?
C51 C52 Fe 68.6(3) . . ?
C53 C52 Fe 70.4(3) . . ?
C54 C53 C52 109.2(6) . . ?
C54 C53 Fe 70.5(4) . . ?
C52 C53 Fe 68.9(3) . . ?
C53 C54 C55 109.2(6) . . ?
C53 C54 Fe 70.8(4) . . ?
C55 C54 Fe 69.1(3) . . ?
C51 C55 C54 107.3(6) . . ?
C51 C55 Fe 68.7(3) . . ?
C54 C55 Fe 70.4(4) . . ?
X2 X3 X1 85.2(25) . 2_666 ?

_refine_diff_density_max    1.048
_refine_diff_density_min   -0.801
_refine_diff_density_rms    0.116

#==============END

data_concha26 #(complex 8)

_database_code_CSD	165750


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C67 H53 Ag2 Cl15 F6 Fe3 N6 O6 S8' 
_chemical_formula_weight          2325.69 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0061   0.0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'F'  'F'   0.0171   0.0103 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'S'  'S'   0.1246   0.1234 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Fe'  'Fe'   0.3463   0.8444 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Ag'  'Ag'  -0.8971   1.1015 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Cl'  'Cl'   0.1484   0.1585 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    C2/c 

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

_cell_length_a                    28.074(9) 
_cell_length_b                    13.025(4) 
_cell_length_c                    26.836(9) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  113.83(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      8976(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     60 
_cell_measurement_theta_min       6
_cell_measurement_theta_max       12.5 

_exptl_crystal_description        prism
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.40 
_exptl_crystal_size_mid           0.30 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.721 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              4624 
_exptl_absorpt_coefficient_mu     1.597 
_exptl_absorpt_correction_type    Psi-scans 
_exptl_absorpt_correction_T_min   0.5675 
_exptl_absorpt_correction_T_max   0.7406 
_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   Siemens-P4
_diffrn_measurement_method        theta-2theta 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  247
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             7359 
_diffrn_reflns_av_R_equivalents   0.0932 
_diffrn_reflns_av_sigmaI/netI     0.0965 
_diffrn_reflns_limit_h_min        -30 
_diffrn_reflns_limit_h_max        28 
_diffrn_reflns_limit_k_min        -2 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -1 
_diffrn_reflns_limit_l_max        28 
_diffrn_reflns_theta_min          2.07 
_diffrn_reflns_theta_max          22.50 
_reflns_number_total              5855 
_reflns_number_gt                 3587 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        XSCANS
_computing_cell_refinement        XSCANS 
_computing_data_reduction         XSCANS
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     XP 
_computing_publication_material   SHELXL-97 

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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/[\s^2^(Fo^2^)+(0.0986P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    riding 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5855 
_refine_ls_number_parameters      528 
_refine_ls_number_restraints      309 
_refine_ls_R_factor_all           0.1006 
_refine_ls_R_factor_gt            0.0615 
_refine_ls_wR_factor_ref          0.1619 
_refine_ls_wR_factor_gt           0.1464 
_refine_ls_goodness_of_fit_ref    0.905 
_refine_ls_restrained_S_all       0.890 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_adp_type 
_atom_site_occupancy 
_atom_site_symmetry_multiplicity 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Ag Ag 0.33356(3) 0.36724(5) 0.18116(3) 0.0433(2) Uani 1 1 d . . . 
Fe1 Fe 0.52134(4) 0.50424(9) 0.40369(5) 0.0332(3) Uani 1 1 d . . . 
Fe2 Fe 0.5000 -0.00995(13) 0.2500 0.0517(6) Uani 1 2 d S . . 
S1 S 0.41412(9) 0.40150(17) 0.30704(10) 0.0414(6) Uani 1 1 d . . . 
S2 S 0.42377(11) 0.5131(2) 0.18465(14) 0.0667(9) Uani 1 1 d . . . 
S3 S 0.41301(9) 0.17033(17) 0.18716(10) 0.0434(6) Uani 1 1 d . . . 
N1 N 0.3432(3) 0.2650(5) 0.2541(3) 0.0357(17) Uani 1 1 d U . . 
N2 N 0.3329(3) 0.5438(5) 0.1892(3) 0.0339(17) Uani 1 1 d U . . 
N3 N 0.3428(3) 0.2805(6) 0.1100(3) 0.0415(19) Uani 1 1 d U . . 
C1 C 0.4672(3) 0.3919(6) 0.3706(3) 0.0301(18) Uani 1 1 d U . . 
C2 C 0.5183(3) 0.3535(6) 0.3806(4) 0.036(2) Uani 1 1 d U . . 
H2 H 0.5293 0.3261 0.3542 0.044 Uiso 1 1 calc R . . 
C3 C 0.5490(3) 0.3637(7) 0.4368(4) 0.044(2) Uani 1 1 d U . . 
H3 H 0.5848 0.3457 0.4545 0.053 Uiso 1 1 calc R . . 
C4 C 0.5185(3) 0.4048(6) 0.4625(4) 0.042(2) Uani 1 1 d U . . 
H4 H 0.5300 0.4176 0.5005 0.050 Uiso 1 1 calc R . . 
C5 C 0.4675(3) 0.4241(6) 0.4225(4) 0.0354(19) Uani 1 1 d U . . 
H5 H 0.4391 0.4525 0.4285 0.042 Uiso 1 1 calc R . . 
C6 C 0.5562(4) 0.5818(7) 0.3628(4) 0.047(2) Uani 1 1 d U . . 
H6 H 0.5687 0.5506 0.3384 0.056 Uiso 1 1 calc R . . 
C7 C 0.5853(4) 0.5972(7) 0.4179(5) 0.057(3) Uani 1 1 d U . . 
H7 H 0.6209 0.5798 0.4372 0.068 Uiso 1 1 calc R . . 
C8 C 0.5539(4) 0.6419(7) 0.4395(5) 0.060(3) Uani 1 1 d U . . 
H8 H 0.5639 0.6587 0.4768 0.072 Uiso 1 1 calc R . . 
C9 C 0.5041(4) 0.6591(6) 0.3976(5) 0.051(2) Uani 1 1 d U . . 
H9 H 0.4756 0.6913 0.4017 0.061 Uiso 1 1 calc R . . 
C10 C 0.5042(4) 0.6198(6) 0.3481(4) 0.047(2) Uani 1 1 d U . . 
H10 H 0.4762 0.6190 0.3132 0.056 Uiso 1 1 calc R . . 
C11 C 0.3821(3) 0.2813(6) 0.3028(4) 0.0298(19) Uani 1 1 d U . . 
C12 C 0.3957(3) 0.2108(7) 0.3462(4) 0.043(2) Uani 1 1 d U . . 
H12 H 0.4227 0.2254 0.3807 0.052 Uiso 1 1 calc R . . 
C13 C 0.3684(4) 0.1194(7) 0.3366(4) 0.047(2) Uani 1 1 d U . . 
H13 H 0.3767 0.0698 0.3648 0.057 Uiso 1 1 calc R . . 
C14 C 0.3289(3) 0.0999(7) 0.2859(4) 0.047(2) Uani 1 1 d U . . 
H14 H 0.3104 0.0367 0.2785 0.057 Uiso 1 1 calc R . . 
C15 C 0.3172(3) 0.1751(7) 0.2465(4) 0.043(2) Uani 1 1 d U . . 
H15 H 0.2894 0.1629 0.2121 0.052 Uiso 1 1 calc R . . 
C21 C 0.4498(3) 0.0648(6) 0.1831(4) 0.044(2) Uani 1 1 d U . . 
C22 C 0.5026(4) 0.0668(7) 0.1856(4) 0.056(3) Uani 1 1 d U . . 
H22 H 0.5224 0.1268 0.1869 0.067 Uiso 1 1 calc R . . 
C23 C 0.4790(5) -0.1016(8) 0.1820(6) 0.081(4) Uani 1 1 d U . . 
H23 H 0.4801 -0.1744 0.1804 0.097 Uiso 1 1 calc R . . 
C24 C 0.4351(4) -0.0412(7) 0.1807(5) 0.062(3) Uani 1 1 d U . . 
H24 H 0.4027 -0.0670 0.1787 0.074 Uiso 1 1 calc R . . 
C25 C 0.5196(4) -0.0350(8) 0.1859(5) 0.073(3) Uani 1 1 d U . . 
H25 H 0.5530 -0.0552 0.1884 0.088 Uiso 1 1 calc R . . 
C31 C 0.3730(4) 0.5939(7) 0.1871(4) 0.056(3) Uani 1 1 d U . . 
C32 C 0.3771(5) 0.7005(8) 0.1922(6) 0.091(4) Uani 1 1 d U . . 
H32 H 0.4062 0.7356 0.1909 0.109 Uiso 1 1 calc R . . 
C33 C 0.3377(4) 0.7539(8) 0.1993(6) 0.080(4) Uani 1 1 d U . . 
H33 H 0.3388 0.8267 0.2011 0.096 Uiso 1 1 calc R . . 
C34 C 0.2972(4) 0.7021(7) 0.2036(5) 0.062(3) Uani 1 1 d U . . 
H34 H 0.2710 0.7374 0.2107 0.074 Uiso 1 1 calc R . . 
C35 C 0.2957(4) 0.5974(7) 0.1973(4) 0.048(2) Uani 1 1 d U . . 
H35 H 0.2670 0.5609 0.1988 0.058 Uiso 1 1 calc R . . 
C41 C 0.3743(3) 0.1986(7) 0.1172(4) 0.040(2) Uani 1 1 d U . . 
C42 C 0.3769(4) 0.1435(8) 0.0736(4) 0.053(2) Uani 1 1 d U . . 
H42 H 0.3998 0.0867 0.0796 0.064 Uiso 1 1 calc R . . 
C43 C 0.3451(4) 0.1741(9) 0.0217(5) 0.061(3) Uani 1 1 d U . . 
H43 H 0.3448 0.1362 -0.0087 0.073 Uiso 1 1 calc R . . 
C44 C 0.3136(4) 0.2595(9) 0.0132(5) 0.062(3) Uani 1 1 d U . . 
H44 H 0.2930 0.2832 -0.0226 0.074 Uiso 1 1 calc R . . 
C45 C 0.3130(3) 0.3099(8) 0.0588(4) 0.048(2) Uani 1 1 d U . . 
H45 H 0.2906 0.3674 0.0534 0.058 Uiso 1 1 calc R . . 
S4 S 0.19830(9) 0.35186(16) 0.14056(10) 0.0416(6) Uani 1 1 d U . . 
O1 O 0.1769(3) 0.4384(5) 0.1041(3) 0.0599(19) Uani 1 1 d U . . 
O2 O 0.2272(2) 0.2789(5) 0.1232(3) 0.0480(16) Uani 1 1 d U . . 
O3 O 0.2211(3) 0.3763(5) 0.1978(3) 0.0618(19) Uani 1 1 d U . . 
C100 C 0.1402(4) 0.2772(8) 0.1337(5) 0.056(3) Uani 1 1 d U . . 
F1 F 0.1092(3) 0.3337(6) 0.1513(4) 0.105(3) Uani 1 1 d U . . 
F2 F 0.1116(2) 0.2535(5) 0.0812(3) 0.087(2) Uani 1 1 d U . . 
F3 F 0.1516(3) 0.1917(5) 0.1622(3) 0.082(2) Uani 1 1 d U . . 
Cl1 Cl 0.21670(12) -0.0434(2) 0.16954(12) 0.0708(8) Uani 1 1 d . . . 
Cl2 Cl 0.27095(10) 0.0079(2) 0.10106(14) 0.0761(9) Uani 1 1 d . . . 
Cl3 Cl 0.15812(10) 0.0079(2) 0.05494(12) 0.0688(8) Uani 1 1 d . . . 
C80 C 0.3063(5) -0.1262(8) -0.0350(5) 0.072(3) Uani 1 1 d . . . 
H80 H 0.3161 -0.0655 -0.0516 0.087 Uiso 1 1 calc R . . 
Cl4 Cl 0.24356(16) -0.1113(4) -0.04186(18) 0.1236(15) Uani 1 1 d . . . 
Cl5 Cl 0.34868(16) -0.1308(3) 0.03699(17) 0.1132(13) Uani 1 1 d . . . 
Cl6 Cl 0.31674(16) -0.2369(3) -0.06526(16) 0.1068(13) Uani 1 1 d . . . 
C90 C 0.2148(3) 0.0315(7) 0.1136(4) 0.049(3) Uani 1 1 d . . . 
H90 H 0.2150 0.1055 0.1234 0.058 Uiso 1 1 calc R . . 
Cl7 Cl 0.4954(5) 0.1227(8) 0.0235(5) 0.162(4) Uani 0.50 1 d PDU . . 
Cl9 Cl 0.4644(7) -0.0815(12) 0.0167(9) 0.252(8) Uani 0.50 1 d PDU . . 
Cl8 Cl 0.5067(6) -0.0076(18) -0.0520(6) 0.240(8) Uani 0.50 1 d PDU . . 
C101 C 0.4694(16) 0.0220(14) -0.0184(13) 0.177(11) Uani 0.50 1 d PDU . . 
H101 H 0.4355 0.0408 -0.0446 0.212 Uiso 0.50 1 d PR . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Ag 0.0496(4) 0.0270(4) 0.0532(5) -0.0003(4) 0.0208(4) 0.0029(3) 
Fe1 0.0344(7) 0.0209(6) 0.0500(8) -0.0072(6) 0.0228(6) -0.0025(5) 
Fe2 0.0483(11) 0.0164(9) 0.1067(18) 0.000 0.0483(12) 0.000 
S1 0.0459(13) 0.0287(12) 0.0435(15) 0.0027(11) 0.0117(12) -0.0133(11) 
S2 0.085(2) 0.0384(15) 0.110(3) 0.0202(15) 0.075(2) 0.0124(14) 
S3 0.0550(14) 0.0269(12) 0.0573(16) -0.0034(11) 0.0323(13) 0.0052(11) 
N1 0.032(4) 0.024(4) 0.059(5) -0.003(4) 0.027(4) -0.007(3) 
N2 0.037(4) 0.020(4) 0.053(5) -0.003(3) 0.026(4) -0.001(3) 
N3 0.030(4) 0.037(4) 0.059(5) -0.005(4) 0.020(4) -0.008(4) 
C1 0.038(4) 0.013(4) 0.047(5) -0.004(4) 0.025(4) 0.000(3) 
C2 0.037(4) 0.023(4) 0.058(5) -0.012(4) 0.028(4) -0.004(4) 
C3 0.035(4) 0.030(5) 0.056(5) -0.004(5) 0.008(4) 0.002(4) 
C4 0.051(5) 0.033(5) 0.039(5) -0.002(4) 0.015(4) -0.011(4) 
C5 0.043(4) 0.025(5) 0.046(5) -0.004(4) 0.026(4) -0.004(4) 
C6 0.060(5) 0.026(5) 0.074(6) -0.001(5) 0.048(5) 0.004(4) 
C7 0.048(5) 0.043(6) 0.079(7) -0.018(5) 0.025(5) -0.018(4) 
C8 0.079(6) 0.035(6) 0.074(6) -0.022(5) 0.038(5) -0.017(5) 
C9 0.068(5) 0.022(5) 0.089(7) 0.010(5) 0.060(5) 0.017(4) 
C10 0.050(5) 0.021(5) 0.072(6) 0.007(4) 0.026(4) -0.008(4) 
C11 0.031(4) 0.021(4) 0.044(5) -0.009(4) 0.021(4) -0.008(4) 
C12 0.041(5) 0.036(5) 0.052(6) 0.005(4) 0.017(5) -0.010(4) 
C13 0.053(5) 0.037(5) 0.058(6) 0.006(5) 0.029(4) -0.013(4) 
C14 0.045(5) 0.024(5) 0.080(7) -0.001(4) 0.032(5) -0.013(4) 
C15 0.033(5) 0.044(5) 0.055(6) -0.007(4) 0.019(4) -0.010(4) 
C21 0.045(5) 0.027(4) 0.074(7) -0.014(5) 0.039(5) -0.003(4) 
C22 0.060(6) 0.042(5) 0.091(8) -0.026(6) 0.056(6) -0.014(5) 
C23 0.093(8) 0.024(5) 0.139(11) -0.024(6) 0.060(8) 0.006(4) 
C24 0.054(5) 0.026(5) 0.110(9) -0.009(6) 0.038(6) -0.009(4) 
C25 0.064(6) 0.057(6) 0.115(9) -0.022(7) 0.051(7) 0.011(5) 
C31 0.088(7) 0.027(4) 0.078(8) -0.001(5) 0.058(6) 0.005(5) 
C32 0.114(9) 0.029(5) 0.188(13) -0.001(7) 0.121(9) -0.005(6) 
C33 0.080(7) 0.032(5) 0.164(12) 0.008(7) 0.087(8) 0.008(5) 
C34 0.074(7) 0.038(5) 0.098(8) 0.001(6) 0.061(7) 0.006(5) 
C35 0.055(6) 0.037(5) 0.069(7) 0.000(5) 0.042(5) 0.012(4) 
C41 0.046(5) 0.031(5) 0.053(5) -0.011(4) 0.030(5) -0.017(4) 
C42 0.069(6) 0.040(6) 0.068(6) -0.016(5) 0.045(5) -0.018(5) 
C43 0.066(7) 0.065(6) 0.059(6) -0.029(5) 0.031(5) -0.037(5) 
C44 0.051(6) 0.082(7) 0.053(6) -0.017(5) 0.022(5) -0.026(5) 
C45 0.033(5) 0.060(6) 0.048(6) -0.001(5) 0.013(5) -0.017(5) 
S4 0.0480(13) 0.0243(12) 0.0582(17) -0.0096(11) 0.0274(13) -0.0028(10) 
O1 0.103(5) 0.027(3) 0.056(5) 0.008(3) 0.039(4) 0.011(4) 
O2 0.044(3) 0.039(4) 0.072(5) -0.013(3) 0.035(3) 0.002(3) 
O3 0.079(5) 0.042(4) 0.054(5) -0.024(4) 0.017(4) -0.007(4) 
C100 0.063(7) 0.049(7) 0.062(8) -0.011(6) 0.033(6) -0.007(6) 
F1 0.089(5) 0.092(5) 0.179(8) -0.019(5) 0.101(6) 0.010(4) 
F2 0.062(4) 0.084(5) 0.104(6) -0.024(4) 0.021(4) -0.022(4) 
F3 0.109(5) 0.045(4) 0.118(6) 0.009(4) 0.072(5) -0.013(4) 
Cl1 0.099(2) 0.0483(16) 0.078(2) 0.0057(15) 0.0491(18) 0.0000(15) 
Cl2 0.0552(16) 0.085(2) 0.099(2) 0.0020(18) 0.0432(17) 0.0054(15) 
Cl3 0.0546(16) 0.0544(17) 0.078(2) -0.0034(15) 0.0064(15) -0.0065(14) 
C80 0.107(9) 0.042(6) 0.086(9) 0.005(6) 0.058(8) 0.005(7) 
Cl4 0.112(3) 0.152(4) 0.120(3) 0.029(3) 0.059(3) 0.053(3) 
Cl5 0.120(3) 0.084(3) 0.104(3) -0.027(2) 0.014(2) 0.021(2) 
Cl6 0.143(3) 0.076(2) 0.102(3) -0.023(2) 0.051(3) 0.027(2) 
C90 0.050(6) 0.036(5) 0.061(7) -0.010(5) 0.024(5) -0.005(5) 
Cl7 0.190(10) 0.118(8) 0.134(9) -0.053(7) 0.020(8) -0.008(8) 
Cl9 0.285(17) 0.174(13) 0.32(2) 0.023(13) 0.146(17) -0.100(13) 
Cl8 0.218(13) 0.39(2) 0.165(12) -0.092(14) 0.134(11) -0.068(16) 
C101 0.25(2) 0.16(2) 0.15(2) -0.028(18) 0.117(18) -0.08(2) 

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

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
Ag N1 2.292(7) . y
Ag N2 2.311(6) . y 
Ag N3 2.321(8) . y 
Fe1 C6 2.011(9) . ? 
Fe1 C10 2.036(9) . ? 
Fe1 C1 2.037(8) . ? 
Fe1 C3 2.046(9) . ? 
Fe1 C2 2.050(8) . ? 
Fe1 C5 2.060(8) . ? 
Fe1 C8 2.065(9) . ? 
Fe1 C9 2.065(8) . ? 
Fe1 C4 2.069(9) . ? 
Fe1 C7 2.069(9) . ? 
Fe2 C22 2.023(11) 2_655 ? 
Fe2 C22 2.023(11) . ? 
Fe2 C21 2.028(10) 2_655 ? 
Fe2 C21 2.028(10) . ? 
Fe2 C25 2.033(12) . ? 
Fe2 C25 2.033(12) 2_655 ? 
Fe2 C24 2.051(11) . ? 
Fe2 C24 2.051(11) 2_655 ? 
Fe2 C23 2.058(12) . ? 
Fe2 C23 2.058(12) 2_655 ? 
S1 C1 1.758(9) . y 
S1 C11 1.787(8) . y 
S2 C31 1.794(10) . y 
S2 C6 1.822(9) 2_655 y 
S3 C21 1.750(8) . y 
S3 C41 1.786(10) . y 
N1 C11 1.339(10) . ? 
N1 C15 1.350(10) . y 
N2 C31 1.322(11) . y 
N2 C35 1.345(10) . y 
N3 C45 1.345(11) . y 
N3 C41 1.349(11) . y 
C1 C2 1.436(11) . ? 
C1 C5 1.452(11) . ? 
C2 C3 1.408(12) . ? 
C3 C4 1.406(12) . ? 
C4 C5 1.422(12) . ? 
C6 C7 1.384(14) . ? 
C6 C10 1.437(12) . ? 
C6 S2 1.822(9) 2_655 ? 
C7 C8 1.366(13) . ? 
C8 C9 1.414(14) . ? 
C9 C10 1.423(13) . ? 
C11 C12 1.408(12) . ? 
C12 C13 1.382(12) . ? 
C13 C14 1.388(13) . ? 
C14 C15 1.380(13) . ? 
C21 C24 1.435(12) . ? 
C21 C22 1.457(12) . ? 
C22 C25 1.409(14) . ? 
C23 C25 1.401(14) . ? 
C23 C24 1.452(14) . ? 
C31 C32 1.396(14) . ? 
C32 C33 1.380(13) . ? 
C33 C34 1.367(13) . ? 
C34 C35 1.373(13) . ? 
C41 C42 1.400(12) . ? 
C42 C43 1.375(14) . ? 
C43 C44 1.382(15) . ? 
C44 C45 1.394(13) . ? 
S4 O3 1.442(7) . ? 
S4 O2 1.443(6) . ? 
S4 O1 1.454(7) . ? 
S4 C100 1.843(10) . ? 
C100 F3 1.314(12) . ? 
C100 F2 1.345(12) . ? 
C100 F1 1.362(11) . ? 
Cl1 C90 1.773(10) . ? 
Cl2 C90 1.765(9) . ? 
Cl3 C90 1.756(10) . ? 
C80 Cl4 1.706(12) . ? 
C80 Cl6 1.737(11) . ? 
C80 Cl5 1.815(13) . ? 
Cl7 C101 1.690(19) . ? 
Cl7 Cl8 1.69(2) 5_655 ? 
Cl7 Cl9 1.925(18) 5_655 ? 
Cl7 C101 2.16(3) 5_655 ? 
Cl9 Cl8 1.510(18) 5_655 ? 
Cl9 C101 1.682(19) . ? 
Cl9 Cl7 1.925(18) 5_655 ? 
Cl9 C101 1.99(3) 5_655 ? 
Cl8 Cl9 1.510(18) 5_655 ? 
Cl8 C101 1.679(19) . ? 
Cl8 Cl7 1.69(2) 5_655 ? 
Cl8 C101 1.74(3) 5_655 ? 
C101 C101 1.70(9) 5_655 ? 
C101 Cl8 1.74(3) 5_655 ? 
C101 Cl9 1.99(3) 5_655 ? 
C101 Cl7 2.16(3) 5_655 ? 

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 Ag N2 120.1(2) . . y 
N1 Ag N3 113.9(3) . . y 
N2 Ag N3 124.7(3) . . y 
C6 Fe1 C10 41.6(4) . . ? 
C6 Fe1 C1 124.3(4) . . ? 
C10 Fe1 C1 107.3(4) . . ? 
C6 Fe1 C3 120.2(4) . . ? 
C10 Fe1 C3 156.3(4) . . ? 
C1 Fe1 C3 68.4(3) . . ? 
C6 Fe1 C2 106.7(4) . . ? 
C10 Fe1 C2 121.2(4) . . ? 
C1 Fe1 C2 41.1(3) . . ? 
C3 Fe1 C2 40.2(3) . . ? 
C6 Fe1 C5 162.6(4) . . ? 
C10 Fe1 C5 125.1(4) . . ? 
C1 Fe1 C5 41.5(3) . . ? 
C3 Fe1 C5 68.2(3) . . ? 
C2 Fe1 C5 69.1(3) . . ? 
C6 Fe1 C8 66.2(4) . . ? 
C10 Fe1 C8 68.2(4) . . ? 
C1 Fe1 C8 159.8(4) . . ? 
C3 Fe1 C8 123.7(4) . . ? 
C2 Fe1 C8 158.3(4) . . ? 
C5 Fe1 C8 123.8(4) . . ? 
C6 Fe1 C9 67.4(3) . . ? 
C10 Fe1 C9 40.6(4) . . ? 
C1 Fe1 C9 123.9(4) . . ? 
C3 Fe1 C9 160.7(4) . . ? 
C2 Fe1 C9 158.7(4) . . ? 
C5 Fe1 C9 110.1(3) . . ? 
C8 Fe1 C9 40.0(4) . . ? 
C6 Fe1 C4 155.2(4) . . ? 
C10 Fe1 C4 162.2(4) . . ? 
C1 Fe1 C4 68.3(3) . . ? 
C3 Fe1 C4 39.9(3) . . ? 
C2 Fe1 C4 67.7(4) . . ? 
C5 Fe1 C4 40.3(3) . . ? 
C8 Fe1 C4 109.5(4) . . ? 
C9 Fe1 C4 126.3(4) . . ? 
C6 Fe1 C7 39.6(4) . . ? 
C10 Fe1 C7 68.4(4) . . ? 
C1 Fe1 C7 160.0(4) . . ? 
C3 Fe1 C7 107.1(4) . . ? 
C2 Fe1 C7 122.9(4) . . ? 
C5 Fe1 C7 156.8(4) . . ? 
C8 Fe1 C7 38.6(4) . . ? 
C9 Fe1 C7 66.5(4) . . ? 
C4 Fe1 C7 121.6(4) . . ? 
C22 Fe2 C22 120.7(5) 2_655 . ? 
C22 Fe2 C21 42.2(4) 2_655 2_655 ? 
C22 Fe2 C21 105.5(4) . 2_655 ? 
C22 Fe2 C21 105.5(4) 2_655 . ? 
C22 Fe2 C21 42.2(4) . . ? 
C21 Fe2 C21 122.7(5) 2_655 . ? 
C22 Fe2 C25 156.6(4) 2_655 . ? 
C22 Fe2 C25 40.6(4) . . ? 
C21 Fe2 C25 119.8(4) 2_655 . ? 
C21 Fe2 C25 69.9(4) . . ? 
C22 Fe2 C25 40.6(4) 2_655 2_655 ? 
C22 Fe2 C25 156.6(4) . 2_655 ? 
C21 Fe2 C25 69.9(4) 2_655 2_655 ? 
C21 Fe2 C25 119.8(4) . 2_655 ? 
C25 Fe2 C25 161.5(6) . 2_655 ? 
C22 Fe2 C24 123.1(4) 2_655 . ? 
C22 Fe2 C24 69.5(4) . . ? 
C21 Fe2 C24 160.6(4) 2_655 . ? 
C21 Fe2 C24 41.2(4) . . ? 
C25 Fe2 C24 69.3(4) . . ? 
C25 Fe2 C24 106.8(4) 2_655 . ? 
C22 Fe2 C24 69.5(4) 2_655 2_655 ? 
C22 Fe2 C24 123.1(4) . 2_655 ? 
C21 Fe2 C24 41.2(4) 2_655 2_655 ? 
C21 Fe2 C24 160.6(4) . 2_655 ? 
C25 Fe2 C24 106.8(4) . 2_655 ? 
C25 Fe2 C24 69.3(4) 2_655 2_655 ? 
C24 Fe2 C24 157.1(5) . 2_655 ? 
C22 Fe2 C23 161.4(4) 2_655 . ? 
C22 Fe2 C23 68.0(4) . . ? 
C21 Fe2 C23 155.7(4) 2_655 . ? 
C21 Fe2 C23 69.2(4) . . ? 
C25 Fe2 C23 40.1(4) . . ? 
C25 Fe2 C23 125.4(5) 2_655 . ? 
C24 Fe2 C23 41.4(4) . . ? 
C24 Fe2 C23 121.3(4) 2_655 . ? 
C22 Fe2 C23 68.0(4) 2_655 2_655 ? 
C22 Fe2 C23 161.4(4) . 2_655 ? 
C21 Fe2 C23 69.2(4) 2_655 2_655 ? 
C21 Fe2 C23 155.7(4) . 2_655 ? 
C25 Fe2 C23 125.4(5) . 2_655 ? 
C25 Fe2 C23 40.1(4) 2_655 2_655 ? 
C24 Fe2 C23 121.3(4) . 2_655 ? 
C24 Fe2 C23 41.4(4) 2_655 2_655 ? 
C23 Fe2 C23 109.1(7) . 2_655 ? 
C1 S1 C11 102.0(4) . . y 
C31 S2 C6 102.2(4) . 2_655 y 
C21 S3 C41 102.7(4) . . y 
C11 N1 C15 117.6(7) . . y 
C11 N1 Ag 120.6(5) . . y
C15 N1 Ag 120.3(6) . . y 
C31 N2 C35 118.8(7) . . y 
C31 N2 Ag 116.6(5) . . y
C35 N2 Ag 124.5(6) . . y 
C45 N3 C41 118.2(8) . . y 
C45 N3 Ag 118.2(6) . . y
C41 N3 Ag 123.5(6) . . y 
C2 C1 C5 107.6(8) . . ? 
C2 C1 S1 126.7(6) . . y
C5 C1 S1 125.7(6) . . y 
C2 C1 Fe1 69.9(4) . . ? 
C5 C1 Fe1 70.1(4) . . ? 
S1 C1 Fe1 124.2(4) . . ? 
C3 C2 C1 107.6(7) . . ? 
C3 C2 Fe1 69.7(5) . . ? 
C1 C2 Fe1 68.9(4) . . ? 
C4 C3 C2 109.2(7) . . ? 
C4 C3 Fe1 70.9(5) . . ? 
C2 C3 Fe1 70.0(5) . . ? 
C3 C4 C5 108.9(8) . . ? 
C3 C4 Fe1 69.2(5) . . ? 
C5 C4 Fe1 69.5(5) . . ? 
C4 C5 C1 106.7(7) . . ? 
C4 C5 Fe1 70.2(5) . . ? 
C1 C5 Fe1 68.4(4) . . ? 
C7 C6 C10 109.8(9) . . ? 
C7 C6 S2 127.0(7) . 2_655 y
C10 C6 S2 122.9(8) . 2_655 y 
C7 C6 Fe1 72.4(6) . . ? 
C10 C6 Fe1 70.1(5) . . ? 
S2 C6 Fe1 119.4(5) 2_655 . ? 
C8 C7 C6 108.2(9) . . ? 
C8 C7 Fe1 70.5(6) . . ? 
C6 C7 Fe1 67.9(5) . . ? 
C7 C8 C9 109.1(10) . . ? 
C7 C8 Fe1 70.9(5) . . ? 
C9 C8 Fe1 70.0(5) . . ? 
C8 C9 C10 108.2(8) . . ? 
C8 C9 Fe1 70.0(5) . . ? 
C10 C9 Fe1 68.6(5) . . ? 
C9 C10 C6 104.6(9) . . ? 
C9 C10 Fe1 70.8(5) . . ? 
C6 C10 Fe1 68.3(5) . . ? 
N1 C11 C12 123.1(7) . . y
N1 C11 S1 113.1(6) . . y
C12 C11 S1 123.8(7) . . y 
C13 C12 C11 117.5(9) . . ? 
C12 C13 C14 120.3(9) . . ? 
C15 C14 C13 118.0(8) . . ? 
N1 C15 C14 123.6(9) . . ? 
C24 C21 C22 106.9(8) . . ? 
C24 C21 S3 126.3(7) . . y 
C22 C21 S3 126.7(7) . . y 
C24 C21 Fe2 70.3(6) . . ? 
C22 C21 Fe2 68.7(6) . . ? 
S3 C21 Fe2 122.5(5) . . ? 
C25 C22 C21 108.6(8) . . ? 
C25 C22 Fe2 70.1(7) . . ? 
C21 C22 Fe2 69.1(6) . . ? 
C25 C23 C24 108.9(8) . . ? 
C25 C23 Fe2 69.0(7) . . ? 
C24 C23 Fe2 69.1(6) . . ? 
C21 C24 C23 107.0(8) . . ? 
C21 C24 Fe2 68.5(6) . . ? 
C23 C24 Fe2 69.6(6) . . ? 
C23 C25 C22 108.6(9) . . ? 
C23 C25 Fe2 70.9(7) . . ? 
C22 C25 Fe2 69.3(6) . . ? 
N2 C31 C32 121.5(9) . . y 
N2 C31 S2 114.5(6) . . y
C32 C31 S2 123.6(9) . . y 
C33 C32 C31 118.5(10) . . ? 
C34 C33 C32 120.2(10) . . ? 
C33 C34 C35 117.7(9) . . ? 
N2 C35 C34 123.2(9) . . y 
N3 C41 C42 122.5(9) . . y 
N3 C41 S3 113.5(7) . . y
C42 C41 S3 124.0(8) . . y 
C43 C42 C41 117.9(10) . . ? 
C42 C43 C44 120.7(10) . . ? 
C43 C44 C45 117.9(11) . . ? 
N3 C45 C44 122.7(10) . . y 
O3 S4 O2 115.1(4) . . ? 
O3 S4 O1 115.5(4) . . ? 
O2 S4 O1 115.3(4) . . ? 
O3 S4 C100 102.5(5) . . ? 
O2 S4 C100 102.1(4) . . ? 
O1 S4 C100 103.5(5) . . ? 
F3 C100 F2 108.5(9) . . ? 
F3 C100 F1 107.3(9) . . ? 
F2 C100 F1 107.0(9) . . ? 
F3 C100 S4 113.0(8) . . ? 
F2 C100 S4 110.8(7) . . ? 
F1 C100 S4 110.1(7) . . ? 
Cl4 C80 Cl6 114.0(7) . . ? 
Cl4 C80 Cl5 108.8(6) . . ? 
Cl6 C80 Cl5 108.0(6) . . ? 
Cl3 C90 Cl2 110.8(5) . . ? 
Cl3 C90 Cl1 111.6(5) . . ? 
Cl2 C90 Cl1 110.0(5) . . ? 
C101 Cl7 Cl8 61.9(11) . 5_655 ? 
C101 Cl7 Cl9 66.6(9) . 5_655 ? 
Cl8 Cl7 Cl9 98.1(8) 5_655 5_655 ? 
C101 Cl7 C101 51(2) . 5_655 ? 
Cl8 Cl7 C101 49.9(6) 5_655 5_655 ? 
Cl9 Cl7 C101 48.2(5) 5_655 5_655 ? 
Cl8 Cl9 C101 65.9(12) 5_655 . ? 
Cl8 Cl9 Cl7 106.2(9) 5_655 5_655 ? 
C101 Cl9 Cl7 73.1(10) . 5_655 ? 
Cl8 Cl9 C101 55.2(6) 5_655 5_655 ? 
C101 Cl9 C101 54(3) . 5_655 ? 
Cl7 Cl9 C101 51.0(6) 5_655 5_655 ? 
Cl9 Cl8 C101 77.3(11) 5_655 . ? 
Cl9 Cl8 Cl7 120.2(13) 5_655 5_655 ? 
C101 Cl8 Cl7 79.5(10) . 5_655 ? 
Cl9 Cl8 C101 61.8(8) 5_655 5_655 ? 
C101 Cl8 C101 59(3) . 5_655 ? 
Cl7 Cl8 C101 58.9(8) 5_655 5_655 ? 
Cl8 C101 Cl9 109.2(17) . . ? 
Cl8 C101 Cl7 109.9(16) . . ? 
Cl9 C101 Cl7 111.1(16) . . ? 
Cl8 C101 C101 62.1(14) . 5_655 ? 
Cl9 C101 C101 72.4(18) . 5_655 ? 
Cl7 C101 C101 79(2) . 5_655 ? 
Cl8 C101 Cl8 121(3) . 5_655 ? 
Cl9 C101 Cl8 52.3(10) . 5_655 ? 
Cl7 C101 Cl8 59.2(11) . 5_655 ? 
C101 C101 Cl8 58.4(17) 5_655 5_655 ? 
Cl8 C101 Cl9 47.6(9) . 5_655 ? 
Cl9 C101 Cl9 126(3) . 5_655 ? 
Cl7 C101 Cl9 62.4(10) . 5_655 ? 
C101 C101 Cl9 53.5(12) 5_655 5_655 ? 
Cl8 C101 Cl9 94.0(19) 5_655 5_655 ? 
Cl8 C101 Cl7 50.6(9) . 5_655 ? 
Cl9 C101 Cl7 58.7(10) . 5_655 ? 
Cl7 C101 Cl7 129(2) . 5_655 ? 
C101 C101 Cl7 50.3(10) 5_655 5_655 ? 
Cl8 C101 Cl7 89.4(17) 5_655 5_655 ? 
Cl9 C101 Cl7 84.0(14) 5_655 5_655 ? 

_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              22.50 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    1.484 
_refine_diff_density_min   -1.577 
_refine_diff_density_rms    0.130 

#========================================END