# Copyright The Royal Society of Chemistry, 1998

# X-ray data for the MS (concha10.cif)

# A silver(I) center solely bonded to four gold(I) atoms

#======================================================================= 
#Tittle: A silver(I) center solely bonded to four gold(I) atoms
#Maria Contel, Julian Garrido, M. Concepcion Gimeno, Mariano Laguna
#Departamento de QuÁmica InorgÊnica
#Universidad de Zaragoza-CSIC
#Instituto de Ciencia de Materiales de Arag¢n
#50009 Zaragoza, Spain
#======================================================================
data_concha10 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C69 H92 Ag Au4 Cl4 F3 O3 P4 S Si4' 
_chemical_formula_weight          2332.26 
_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' 
 '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' 
 'Si'  'Si'   0.0817   0.0704 
 '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' 
 'Au'  'Au'  -2.0133   8.8022 
 '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    P2(1)/n
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    16.695(3) 
_cell_length_b                    24.469(5) 
_cell_length_c                    21.076(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  101.44(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      8438.7(28) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     90
_cell_measurement_theta_min       4.5
_cell_measurement_theta_max       12.5
 
_exptl_crystal_description        tablet
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.38 
_exptl_crystal_size_mid           0.35 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.836 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              4480 
_exptl_absorpt_coefficient_mu     7.489 
_exptl_absorpt_correction_type    Psi-scans
_exptl_absorpt_correction_T_min   0.569
_exptl_absorpt_correction_T_max   0.801
 
_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        theta-2theta
_diffrn_standards_number          3 
_diffrn_standards_interval_count  247
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             14067 
_diffrn_reflns_av_R_equivalents   0.0848 
_diffrn_reflns_av_sigmaI/netI     0.1260 
_diffrn_reflns_limit_h_min        -1 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        -26 
_diffrn_reflns_limit_k_max        3 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          2.08 
_diffrn_reflns_theta_max          22.50 
_reflns_number_total              10901 
_reflns_number_observed           6570 
_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   SHELXL-93
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 10 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  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. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^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          10891 
_refine_ls_number_parameters      823 
_refine_ls_number_restraints      489 
_refine_ls_R_factor_all           0.0928 
_refine_ls_R_factor_obs           0.0473 
_refine_ls_wR_factor_all          0.1063 
_refine_ls_wR_factor_obs          0.0938 
_refine_ls_goodness_of_fit_all    0.860 
_refine_ls_goodness_of_fit_obs    1.032 
_refine_ls_restrained_S_all       0.876 
_refine_ls_restrained_S_obs       1.005 
_refine_ls_shift/esd_max          -0.035 
_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 
Au1 Au 0.29499(3) 0.08828(2) 0.21851(3) 0.0354(2) Uani 1 d . . 
Au2 Au 0.31802(3) 0.16841(2) 0.10244(3) 0.0325(2) Uani 1 d . . 
Au3 Au 0.18729(3) 0.22448(3) 0.31162(3) 0.0362(2) Uani 1 d . . 
Au4 Au 0.08928(3) 0.25201(3) 0.16443(3) 0.0330(2) Uani 1 d . . 
Ag Ag 0.22625(7) 0.18975(5) 0.19574(5) 0.0402(3) Uani 1 d . . 
P1 P 0.4330(2) 0.0833(2) 0.2280(2) 0.0340(10) Uani 1 d . . 
P2 P 0.4491(2) 0.1877(2) 0.1522(2) 0.0308(9) Uani 1 d . . 
P3 P 0.0553(2) 0.2246(2) 0.3248(2) 0.0384(10) Uani 1 d . . 
P4 P -0.0260(2) 0.2112(2) 0.1842(2) 0.0326(10) Uani 1 d . . 
Si1 Si 0.1357(3) 0.0151(2) 0.1992(2) 0.0517(13) Uani 1 d . . 
Si2 Si 0.2052(2) 0.1280(2) -0.0303(2) 0.0426(12) Uani 1 d . . 
Si3 Si 0.3605(3) 0.2648(2) 0.3816(2) 0.063(2) Uani 1 d . . 
Si4 Si 0.1458(3) 0.3514(2) 0.0904(2) 0.0456(12) Uani 1 d . . 
C1 C 0.4841(8) 0.1489(5) 0.2271(6) 0.031(4) Uani 1 d . . 
H1A H 0.5437(8) 0.1426(5) 0.2327(6) 0.037 Uiso 1 calc R . 
H1B H 0.4746(8) 0.1710(5) 0.2642(6) 0.037 Uiso 1 calc R . 
C2 C -0.0122(7) 0.1830(6) 0.2671(6) 0.034(4) Uani 1 d . . 
H2A H -0.0660(7) 0.1805(6) 0.2799(6) 0.041 Uiso 1 calc R . 
H2B H 0.0105(7) 0.1456(6) 0.2675(6) 0.041 Uiso 1 calc R . 
C3 C 0.1713(9) 0.0854(6) 0.2199(6) 0.046(4) Uani 1 d . . 
H3A H 0.1619(9) 0.0953(6) 0.2634(6) 0.055 Uiso 1 calc R . 
H3B H 0.1410(9) 0.1115(6) 0.1880(6) 0.055 Uiso 1 calc R . 
C4 C 0.1993(9) -0.0344(7) 0.2523(8) 0.077(6) Uani 1 d . . 
H4A H 0.2513(27) -0.0392(31) 0.2381(30) 0.092 Uiso 1 calc R . 
H4B H 0.1707(28) -0.0695(13) 0.2502(38) 0.092 Uiso 1 calc R . 
H4C H 0.2098(50) -0.0208(20) 0.2969(11) 0.092 Uiso 1 calc R . 
C5 C 0.0287(9) 0.0072(8) 0.2103(9) 0.090(7) Uani 1 d . . 
H5A H 0.0083(25) -0.0291(20) 0.1951(52) 0.109 Uiso 1 calc R . 
H5B H -0.0056(17) 0.0354(31) 0.1855(46) 0.109 Uiso 1 calc R . 
H5C H 0.0269(14) 0.0109(47) 0.2563(12) 0.109 Uiso 1 calc R . 
C6 C 0.1351(11) -0.0024(6) 0.1146(7) 0.078(6) Uani 1 d . . 
H6A H 0.1827(34) 0.0141(34) 0.1014(16) 0.093 Uiso 1 calc R . 
H6B H 0.0850(30) 0.0116(36) 0.0871(9) 0.093 Uiso 1 calc R . 
H6C H 0.1373(62) -0.0422(7) 0.1101(12) 0.093 Uiso 1 calc R . 
C7 C 0.2030(8) 0.1473(7) 0.0529(6) 0.048(4) Uani 1 d . . 
H7A H 0.1820(8) 0.1163(7) 0.0751(6) 0.057 Uiso 1 calc R . 
H7B H 0.1654(8) 0.1786(7) 0.0528(6) 0.057 Uiso 1 calc R . 
C8 C 0.1052(8) 0.0991(7) -0.0726(8) 0.064(5) Uani 1 d . . 
H8A H 0.0847(28) 0.0736(29) -0.0436(17) 0.077 Uiso 1 calc R . 
H8B H 0.1127(13) 0.0797(32) -0.1117(25) 0.077 Uiso 1 calc R . 
H8C H 0.0657(18) 0.1288(8) -0.0846(39) 0.077 Uiso 1 calc R . 
C9 C 0.2290(12) 0.1852(8) -0.0780(8) 0.092(7) Uani 1 d . . 
H9A H 0.2880(15) 0.1922(30) -0.0677(40) 0.111 Uiso 1 calc R . 
H9B H 0.1997(55) 0.2177(14) -0.0679(40) 0.111 Uiso 1 calc R . 
H9C H 0.2123(63) 0.1766(20) -0.1241(8) 0.111 Uiso 1 calc R . 
C10 C 0.2829(9) 0.0733(6) -0.0296(8) 0.061(5) Uani 1 d . . 
H10A H 0.2849(39) 0.0629(26) -0.0742(8) 0.073 Uiso 1 calc R . 
H10B H 0.2681(30) 0.0413(15) -0.0063(37) 0.073 Uiso 1 calc R . 
H10C H 0.3367(13) 0.0868(14) -0.0078(39) 0.073 Uiso 1 calc R . 
C11 C 0.3095(8) 0.2271(6) 0.3072(7) 0.044(4) Uani 1 d . . 
H11A H 0.3320(8) 0.1898(6) 0.3068(7) 0.053 Uiso 1 calc R . 
H11B H 0.3175(8) 0.2466(6) 0.2678(7) 0.053 Uiso 1 calc R . 
C12 C 0.3415(11) 0.2341(11) 0.4560(7) 0.128(11) Uani 1 d . . 
H12A H 0.3619(78) 0.1964(22) 0.4594(35) 0.153 Uiso 1 calc R . 
H12B H 0.2827(14) 0.2341(55) 0.4554(32) 0.153 Uiso 1 calc R . 
H12C H 0.3699(75) 0.2552(35) 0.4933(8) 0.153 Uiso 1 calc R . 
C13 C 0.3150(16) 0.3331(10) 0.3774(13) 0.197(16) Uani 1 d . . 
H13A H 0.2554(18) 0.3301(11) 0.3643(104) 0.236 Uiso 1 calc R . 
H13B H 0.3362(100) 0.3552(29) 0.3457(76) 0.236 Uiso 1 calc R . 
H13C H 0.3288(113) 0.3506(36) 0.4200(27) 0.236 Uiso 1 calc R . 
C14 C 0.4721(10) 0.2685(9) 0.3844(9) 0.111(9) Uani 1 d . . 
H14A H 0.4900(16) 0.3067(11) 0.3888(62) 0.133 Uiso 1 calc R . 
H14B H 0.4844(13) 0.2532(48) 0.3444(30) 0.133 Uiso 1 calc R . 
H14C H 0.5011(11) 0.2475(45) 0.4216(39) 0.133 Uiso 1 calc R . 
C15 C 0.1890(8) 0.2941(6) 0.1441(6) 0.045(4) Uani 1 d . . 
H15A H 0.2237(8) 0.3082(6) 0.1844(6) 0.054 Uiso 1 calc R . 
H15B H 0.2225(8) 0.2700(6) 0.1220(6) 0.054 Uiso 1 calc R . 
C16 C 0.0878(10) 0.3998(7) 0.1308(10) 0.084(7) Uani 1 d . . 
H16A H 0.0448(43) 0.3802(10) 0.1469(46) 0.101 Uiso 1 calc R . 
H16B H 0.0630(54) 0.4278(26) 0.0998(16) 0.101 Uiso 1 calc R . 
H16C H 0.1248(17) 0.4173(32) 0.1671(32) 0.101 Uiso 1 calc R . 
C17 C 0.0790(10) 0.3207(7) 0.0185(7) 0.068(6) Uani 1 d . . 
H17A H 0.0277(25) 0.3088(35) 0.0300(14) 0.081 Uiso 1 calc R . 
H17B H 0.1067(25) 0.2893(24) 0.0038(28) 0.081 Uiso 1 calc R . 
H17C H 0.0673(47) 0.3480(13) -0.0162(17) 0.081 Uiso 1 calc R . 
C18 C 0.2278(9) 0.3893(7) 0.0640(8) 0.060(5) Uani 1 d . . 
H18A H 0.2590(35) 0.4098(29) 0.1007(13) 0.072 Uiso 1 calc R . 
H18B H 0.2042(9) 0.4147(27) 0.0294(31) 0.072 Uiso 1 calc R . 
H18C H 0.2641(31) 0.3636(7) 0.0479(40) 0.072 Uiso 1 calc R . 
C21 C 0.4818(8) 0.0562(6) 0.3060(7) 0.042(3) Uani 1 d DU . 
C22 C 0.4489(10) 0.0697(6) 0.3576(7) 0.060(4) Uani 1 d DU . 
H22 H 0.4001(10) 0.0907(6) 0.3514(7) 0.072 Uiso 1 calc R . 
C23 C 0.4854(11) 0.0532(7) 0.4193(8) 0.073(5) Uani 1 d DU . 
H23 H 0.4627(11) 0.0638(7) 0.4553(8) 0.088 Uiso 1 calc R . 
C24 C 0.5525(10) 0.0225(7) 0.4282(8) 0.072(5) Uani 1 d DU . 
H24 H 0.5789(10) 0.0122(7) 0.4707(8) 0.087 Uiso 1 calc R . 
C25 C 0.5832(10) 0.0058(7) 0.3765(7) 0.063(4) Uani 1 d DU . 
H25 H 0.6285(10) -0.0184(7) 0.3829(7) 0.075 Uiso 1 calc R . 
C26 C 0.5493(9) 0.0237(6) 0.3143(7) 0.050(4) Uani 1 d DU . 
H26 H 0.5727(9) 0.0135(6) 0.2785(7) 0.060 Uiso 1 calc R . 
C31 C 0.4667(7) 0.0432(6) 0.1673(7) 0.038(3) Uani 1 d DU . 
C32 C 0.5437(8) 0.0449(5) 0.1560(6) 0.039(3) Uani 1 d DU . 
H32 H 0.5827(8) 0.0687(5) 0.1810(6) 0.046 Uiso 1 calc R . 
C33 C 0.5657(9) 0.0138(6) 0.1102(7) 0.048(4) Uani 1 d DU . 
H33 H 0.6201(9) 0.0161(6) 0.1034(7) 0.058 Uiso 1 calc R . 
C34 C 0.5118(9) -0.0218(6) 0.0724(7) 0.052(4) Uani 1 d DU . 
H34 H 0.5280(9) -0.0446(6) 0.0406(7) 0.062 Uiso 1 calc R . 
C35 C 0.4331(10) -0.0221(7) 0.0836(7) 0.060(4) Uani 1 d DU . 
H35 H 0.3934(10) -0.0455(7) 0.0589(7) 0.072 Uiso 1 calc R . 
C36 C 0.4122(9) 0.0099(6) 0.1286(7) 0.046(3) Uani 1 d DU . 
H36 H 0.3571(9) 0.0095(6) 0.1341(7) 0.055 Uiso 1 calc R . 
C41 C 0.4697(7) 0.2571(5) 0.1793(5) 0.025(3) Uani 1 d DU . 
C42 C 0.5376(8) 0.2723(6) 0.2223(6) 0.044(3) Uani 1 d DU . 
H42 H 0.5745(8) 0.2448(6) 0.2418(6) 0.052 Uiso 1 calc R . 
C43 C 0.5551(9) 0.3259(6) 0.2386(7) 0.051(4) Uani 1 d DU . 
H43 H 0.6037(9) 0.3358(6) 0.2681(7) 0.061 Uiso 1 calc R . 
C44 C 0.4990(8) 0.3651(7) 0.2102(7) 0.051(4) Uani 1 d DU . 
H44 H 0.5077(8) 0.4023(7) 0.2222(7) 0.061 Uiso 1 calc R . 
C45 C 0.4320(10) 0.3509(6) 0.1657(8) 0.062(5) Uani 1 d DU . 
H45 H 0.3954(10) 0.3784(6) 0.1456(8) 0.075 Uiso 1 calc R . 
C46 C 0.4167(8) 0.2973(6) 0.1494(7) 0.039(3) Uani 1 d DU . 
H46 H 0.3701(8) 0.2877(6) 0.1177(7) 0.047 Uiso 1 calc R . 
C51 C 0.5206(7) 0.1735(5) 0.1020(6) 0.033(3) Uani 1 d DU . 
C52 C 0.4920(8) 0.1634(5) 0.0365(6) 0.032(3) Uani 1 d DU . 
H52 H 0.4349(8) 0.1633(5) 0.0194(6) 0.039 Uiso 1 calc R . 
C53 C 0.5455(8) 0.1535(6) -0.0031(6) 0.042(4) Uani 1 d DU . 
H53 H 0.5252(8) 0.1457(6) -0.0476(6) 0.051 Uiso 1 calc R . 
C54 C 0.6263(8) 0.1547(7) 0.0193(7) 0.053(4) Uani 1 d DU . 
H54 H 0.6626(8) 0.1484(7) -0.0095(7) 0.064 Uiso 1 calc R . 
C55 C 0.6569(8) 0.1648(7) 0.0832(7) 0.064(5) Uani 1 d DU . 
H55 H 0.7143(8) 0.1649(7) 0.0992(7) 0.077 Uiso 1 calc R . 
C56 C 0.6043(8) 0.1749(6) 0.1242(6) 0.039(3) Uani 1 d DU . 
H56 H 0.6255(8) 0.1829(6) 0.1685(6) 0.046 Uiso 1 calc R . 
C61 C 0.0447(8) 0.2011(8) 0.4017(8) 0.069(5) Uani 1 d DU . 
C62 C 0.1046(10) 0.2143(7) 0.4539(7) 0.072(5) Uani 1 d DU . 
H62 H 0.1507(10) 0.2344(7) 0.4469(7) 0.086 Uiso 1 calc R . 
C63 C 0.1004(12) 0.1996(8) 0.5149(8) 0.087(5) Uani 1 d DU . 
H63 H 0.1438(12) 0.2097(8) 0.5493(8) 0.104 Uiso 1 calc R . 
C64 C 0.0372(11) 0.1713(9) 0.5287(9) 0.098(6) Uani 1 d DU . 
H64 H 0.0332(11) 0.1625(9) 0.5719(9) 0.118 Uiso 1 calc R . 
C65 C -0.0215(11) 0.1559(11) 0.4764(8) 0.130(7) Uani 1 d DU . 
H65 H -0.0653(11) 0.1332(11) 0.4830(8) 0.156 Uiso 1 calc R . 
C66 C -0.0181(10) 0.1724(10) 0.4150(8) 0.116(7) Uani 1 d DU . 
H66 H -0.0619(10) 0.1632(10) 0.3805(8) 0.140 Uiso 1 calc R . 
C71 C 0.0105(8) 0.2906(7) 0.3179(6) 0.047(4) Uani 1 d DU . 
C72 C -0.0667(9) 0.2986(7) 0.3330(7) 0.061(4) Uani 1 d DU . 
H72 H -0.0935(9) 0.2697(7) 0.3505(7) 0.073 Uiso 1 calc R . 
C73 C -0.1038(10) 0.3502(8) 0.3216(9) 0.075(5) Uani 1 d DU . 
H73 H -0.1563(10) 0.3565(8) 0.3311(9) 0.090 Uiso 1 calc R . 
C74 C -0.0647(11) 0.3905(8) 0.2974(9) 0.081(5) Uani 1 d DU . 
H74 H -0.0914(11) 0.4248(8) 0.2888(9) 0.097 Uiso 1 calc R . 
C75 C 0.0096(11) 0.3849(7) 0.2847(8) 0.073(5) Uani 1 d DU . 
H75 H 0.0362(11) 0.4153(7) 0.2698(8) 0.087 Uiso 1 calc R . 
C76 C 0.0492(10) 0.3333(7) 0.2936(7) 0.059(4) Uani 1 d DU . 
H76 H 0.1015(10) 0.3283(7) 0.2831(7) 0.070 Uiso 1 calc R . 
C81 C -0.1104(8) 0.2583(5) 0.1733(6) 0.034(3) Uani 1 d DU . 
C82 C -0.1785(8) 0.2501(6) 0.1984(7) 0.052(4) Uani 1 d DU . 
H82 H -0.1819(8) 0.2183(6) 0.2235(7) 0.062 Uiso 1 calc R . 
C83 C -0.2421(9) 0.2864(7) 0.1884(8) 0.060(4) Uani 1 d DU . 
H83 H -0.2894(9) 0.2792(7) 0.2057(8) 0.072 Uiso 1 calc R . 
C84 C -0.2374(9) 0.3338(7) 0.1527(8) 0.060(4) Uani 1 d DU . 
H84 H -0.2801(9) 0.3601(7) 0.1467(8) 0.072 Uiso 1 calc R . 
C85 C -0.1689(9) 0.3413(6) 0.1265(8) 0.059(4) Uani 1 d DU . 
H85 H -0.1661(9) 0.3721(6) 0.0995(8) 0.071 Uiso 1 calc R . 
C86 C -0.1044(9) 0.3052(6) 0.1384(7) 0.049(3) Uani 1 d DU . 
H86 H -0.0560(9) 0.3126(6) 0.1225(7) 0.059 Uiso 1 calc R . 
C91 C -0.0630(8) 0.1526(6) 0.1338(6) 0.037(3) Uani 1 d DU . 
C92 C -0.0305(8) 0.1422(6) 0.0802(7) 0.045(3) Uani 1 d DU . 
H92 H 0.0113(8) 0.1648(6) 0.0698(7) 0.054 Uiso 1 calc R . 
C93 C -0.0596(9) 0.0989(7) 0.0425(7) 0.056(4) Uani 1 d DU . 
H93 H -0.0345(9) 0.0902(7) 0.0070(7) 0.067 Uiso 1 calc R . 
C94 C -0.1226(9) 0.0674(7) 0.0529(8) 0.056(4) Uani 1 d DU . 
H94 H -0.1448(9) 0.0391(7) 0.0238(8) 0.067 Uiso 1 calc R . 
C95 C -0.1519(8) 0.0783(6) 0.1065(7) 0.049(4) Uani 1 d DU . 
H95 H -0.1941(8) 0.0556(6) 0.1161(7) 0.059 Uiso 1 calc R . 
C96 C -0.1245(8) 0.1201(6) 0.1476(7) 0.043(3) Uani 1 d DU . 
H96 H -0.1472(8) 0.1266(6) 0.1848(7) 0.052 Uiso 1 calc R . 
S1 S -0.2666(2) 0.1429(2) 0.2994(2) 0.0431(11) Uani 1 d U . 
O1 O -0.3146(6) 0.0990(5) 0.2690(5) 0.066(3) Uani 1 d U . 
O2 O -0.3009(6) 0.1963(5) 0.2837(5) 0.067(3) Uani 1 d U . 
O3 O -0.1832(5) 0.1380(4) 0.2973(4) 0.048(3) Uani 1 d U . 
C100 C -0.2678(11) 0.1346(8) 0.3822(9) 0.059(5) Uiso 1 d U . 
F1 F -0.3449(6) 0.1387(5) 0.3924(5) 0.091(3) Uani 1 d U . 
F2 F -0.2415(7) 0.0877(4) 0.4055(5) 0.084(3) Uani 1 d U . 
F3 F -0.2266(7) 0.1731(4) 0.4180(5) 0.089(3) Uani 1 d U . 
Cl1 Cl -0.1457(7) -0.0256(5) 0.3484(6) 0.239(5) Uiso 1 d . . 
Cl2 Cl -0.2127(4) -0.0462(3) 0.2190(3) 0.136(2) Uiso 1 d . . 
C101 C -0.1861(13) 0.0081(10) 0.2719(11) 0.110(8) Uiso 1 d . . 
Cl3 Cl 0.8730(27) -0.0396(18) 0.5894(21) 0.462(24) Uiso 0.50 d P . 
Cl4 Cl 0.9631(25) 0.0058(20) 0.5441(20) 0.479(25) Uiso 0.50 d P . 
C102 C 0.7316(22) -0.0673(16) 0.5534(19) 0.200(14) Uiso 1 d U . 
Cl4' Cl 0.7667(12) -0.0450(8) 0.4984(10) 0.200(8) Uiso 0.50 d PU . 
Cl3' Cl 0.7792(14) -0.0897(9) 0.6060(11) 0.213(9) Uiso 0.50 d PU . 
 
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 
Au1 0.0330(3) 0.0316(4) 0.0426(4) -0.0058(3) 0.0098(3) -0.0047(3) 
Au2 0.0259(3) 0.0362(4) 0.0353(3) -0.0043(3) 0.0057(3) -0.0006(3) 
Au3 0.0269(3) 0.0455(4) 0.0340(3) -0.0105(3) 0.0010(3) -0.0012(3) 
Au4 0.0264(3) 0.0365(4) 0.0361(3) 0.0012(3) 0.0062(2) 0.0005(3) 
Ag 0.0360(6) 0.0412(8) 0.0445(7) -0.0061(6) 0.0106(5) 0.0097(6) 
P1 0.034(2) 0.036(3) 0.034(2) -0.003(2) 0.009(2) -0.002(2) 
P2 0.027(2) 0.031(2) 0.034(2) -0.005(2) 0.006(2) -0.004(2) 
P3 0.030(2) 0.056(3) 0.028(2) -0.005(2) 0.003(2) -0.001(2) 
P4 0.023(2) 0.045(3) 0.028(2) 0.002(2) 0.001(2) -0.001(2) 
Si1 0.061(3) 0.040(3) 0.048(3) 0.007(2) -0.006(2) -0.013(3) 
Si2 0.033(2) 0.052(3) 0.042(3) -0.005(2) 0.005(2) 0.003(2) 
Si3 0.059(3) 0.062(4) 0.055(3) 0.004(3) -0.020(3) -0.021(3) 
Si4 0.038(3) 0.046(3) 0.052(3) 0.007(2) 0.008(2) -0.002(2) 
C1 0.035(8) 0.029(9) 0.029(8) -0.006(7) 0.009(7) 0.007(7) 
C2 0.023(7) 0.033(9) 0.039(8) 0.005(8) -0.013(7) 0.012(7) 
C3 0.073(11) 0.048(11) 0.023(8) -0.003(8) 0.026(8) -0.012(10) 
C4 0.051(11) 0.080(15) 0.085(14) 0.030(12) -0.024(10) -0.002(11) 
C5 0.062(12) 0.072(15) 0.117(17) 0.042(13) -0.031(12) -0.033(11) 
C6 0.121(16) 0.025(10) 0.061(12) -0.012(9) -0.044(11) -0.011(11) 
C7 0.041(9) 0.062(12) 0.038(9) -0.027(9) 0.002(7) -0.021(9) 
C8 0.023(8) 0.080(14) 0.073(12) -0.010(11) -0.031(8) 0.004(9) 
C9 0.104(16) 0.124(20) 0.053(12) 0.024(13) 0.025(11) 0.015(15) 
C10 0.049(10) 0.058(13) 0.069(12) -0.031(10) -0.003(9) 0.013(9) 
C11 0.051(10) 0.033(10) 0.052(10) -0.005(8) 0.019(8) -0.004(8) 
C12 0.075(14) 0.271(33) 0.029(10) -0.009(16) -0.006(10) -0.086(18) 
C13 0.213(30) 0.100(22) 0.211(31) -0.094(22) -0.120(24) -0.020(22) 
C14 0.054(12) 0.174(25) 0.093(16) 0.050(16) -0.014(11) -0.051(14) 
C15 0.035(9) 0.068(12) 0.027(8) 0.018(8) -0.004(7) 0.001(9) 
C16 0.069(13) 0.069(15) 0.129(18) 0.015(13) 0.054(13) 0.004(11) 
C17 0.079(13) 0.060(13) 0.060(11) 0.013(10) 0.001(10) -0.034(11) 
C18 0.047(10) 0.074(14) 0.060(11) 0.013(10) 0.011(9) -0.017(10) 
C21 0.045(8) 0.031(9) 0.052(7) 0.001(8) 0.019(8) -0.014(8) 
C22 0.084(10) 0.053(11) 0.042(8) 0.012(9) 0.012(9) 0.015(10) 
C23 0.090(11) 0.080(14) 0.052(8) 0.005(11) 0.018(10) -0.002(12) 
C24 0.097(12) 0.066(13) 0.034(7) 0.010(10) -0.037(10) -0.037(12) 
C25 0.075(10) 0.054(12) 0.051(8) 0.010(10) -0.007(9) -0.006(10) 
C26 0.059(9) 0.044(10) 0.042(7) 0.015(8) -0.003(8) 0.001(9) 
C31 0.037(7) 0.039(9) 0.034(8) -0.001(8) -0.002(7) -0.002(8) 
C32 0.042(7) 0.036(9) 0.038(8) 0.015(8) 0.009(7) 0.014(8) 
C33 0.058(8) 0.057(11) 0.032(8) 0.005(9) 0.013(8) 0.023(9) 
C34 0.075(8) 0.043(10) 0.037(9) -0.001(8) 0.013(9) 0.033(10) 
C35 0.079(8) 0.065(11) 0.022(8) -0.017(9) -0.027(8) 0.030(10) 
C36 0.060(8) 0.041(10) 0.034(8) 0.008(8) 0.003(8) 0.022(9) 
C41 0.026(7) 0.028(7) 0.024(7) -0.001(7) 0.009(6) 0.000(7) 
C42 0.044(8) 0.036(7) 0.047(9) 0.004(8) 0.001(7) -0.005(8) 
C43 0.046(9) 0.041(8) 0.062(11) -0.017(9) 0.004(8) -0.028(9) 
C44 0.055(10) 0.037(8) 0.067(11) -0.009(9) 0.029(9) 0.002(9) 
C45 0.059(10) 0.033(7) 0.078(12) -0.002(9) -0.028(10) 0.021(9) 
C46 0.034(8) 0.032(7) 0.052(10) -0.009(8) 0.011(7) 0.010(8) 
C51 0.037(6) 0.031(8) 0.034(6) -0.006(7) 0.020(6) -0.001(7) 
C52 0.035(7) 0.030(9) 0.029(6) -0.004(7) 0.002(7) -0.011(7) 
C53 0.048(7) 0.048(10) 0.029(7) 0.000(8) 0.003(7) -0.007(9) 
C54 0.043(7) 0.070(12) 0.051(7) -0.009(10) 0.022(8) 0.001(9) 
C55 0.031(7) 0.105(14) 0.062(8) 0.005(12) 0.021(8) 0.026(10) 
C56 0.032(6) 0.038(9) 0.044(7) 0.007(8) 0.005(7) 0.015(8) 
C61 0.040(9) 0.121(16) 0.046(8) 0.007(11) 0.007(8) -0.003(11) 
C62 0.078(10) 0.089(14) 0.044(8) -0.004(11) 0.001(9) 0.004(11) 
C63 0.111(12) 0.092(16) 0.043(7) -0.007(11) -0.019(11) 0.042(14) 
C64 0.079(12) 0.174(21) 0.043(8) 0.034(14) 0.014(10) 0.014(15) 
C65 0.058(10) 0.285(24) 0.046(9) 0.059(15) 0.008(9) -0.048(15) 
C66 0.040(9) 0.250(22) 0.056(8) 0.062(15) -0.001(9) -0.040(14) 
C71 0.046(7) 0.069(9) 0.019(8) -0.029(8) -0.008(7) 0.008(9) 
C72 0.055(8) 0.071(10) 0.052(10) -0.003(10) -0.004(9) 0.019(10) 
C73 0.055(10) 0.080(12) 0.087(14) -0.034(12) 0.007(10) 0.027(11) 
C74 0.082(10) 0.062(11) 0.090(15) -0.036(12) -0.004(12) 0.036(12) 
C75 0.082(10) 0.058(9) 0.074(12) -0.012(11) 0.006(11) 0.025(11) 
C76 0.078(9) 0.050(9) 0.050(10) 0.000(10) 0.016(9) -0.007(11) 
C81 0.037(6) 0.033(8) 0.028(8) 0.000(7) -0.001(7) 0.016(8) 
C82 0.027(7) 0.068(9) 0.060(10) 0.017(10) 0.008(8) 0.013(9) 
C83 0.037(7) 0.064(11) 0.075(11) -0.008(10) 0.001(9) 0.000(10) 
C84 0.039(7) 0.058(9) 0.078(12) 0.001(11) -0.004(9) 0.026(10) 
C85 0.046(8) 0.052(9) 0.071(11) 0.014(10) -0.006(9) 0.012(9) 
C86 0.054(8) 0.045(9) 0.047(9) 0.014(9) 0.005(8) 0.011(9) 
C91 0.033(8) 0.043(9) 0.035(7) 0.002(8) 0.004(7) 0.009(8) 
C92 0.042(8) 0.057(9) 0.035(8) 0.009(9) 0.001(8) -0.005(9) 
C93 0.061(9) 0.071(11) 0.033(8) -0.009(9) 0.003(8) -0.006(10) 
C94 0.058(10) 0.043(10) 0.064(9) -0.016(9) 0.009(9) 0.003(9) 
C95 0.039(8) 0.038(9) 0.067(9) -0.004(9) 0.000(8) -0.024(8) 
C96 0.035(8) 0.032(9) 0.060(9) -0.008(9) 0.006(8) -0.018(8) 
S1 0.033(2) 0.055(3) 0.040(2) 0.003(2) 0.004(2) -0.005(2) 
O1 0.063(8) 0.074(9) 0.059(8) -0.014(7) 0.004(6) -0.016(7) 
O2 0.057(7) 0.074(9) 0.064(8) 0.020(7) -0.002(6) 0.007(7) 
O3 0.032(6) 0.074(8) 0.040(6) 0.004(6) 0.014(5) -0.009(6) 
F1 0.085(7) 0.127(10) 0.075(7) 0.002(7) 0.055(6) 0.006(7) 
F2 0.119(8) 0.076(7) 0.058(6) 0.022(6) 0.020(6) 0.013(7) 
F3 0.118(8) 0.082(7) 0.057(6) -0.016(6) -0.004(6) 0.002(7) 
 
_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 
Au1 C3 2.072(14) . ? 
Au1 P1 2.276(4) . ? 
Au1 Ag 2.7374(14) . ? 
Au1 Au2 3.2170(9) . ? 
Au2 C7 2.062(13) . ? 
Au2 P2 2.281(4) . ? 
Au2 Ag 2.7714(13) . ? 
Au3 C11 2.061(13) . ? 
Au3 P3 2.275(4) . ? 
Au3 Ag 2.7822(13) . ? 
Au3 Au4 3.2773(12) . ? 
Au4 C15 2.074(13) . ? 
Au4 P4 2.278(4) . ? 
Au4 Ag 2.7179(13) . ? 
Ag C11 2.645(14) . ? 
P1 C31 1.789(15) . ? 
P1 C21 1.81(2) . ? 
P1 C1 1.819(13) . ? 
P2 C51 1.779(12) . ? 
P2 C41 1.802(13) . ? 
P2 C1 1.835(13) . ? 
P3 C61 1.76(2) . ? 
P3 C71 1.77(2) . ? 
P3 C2 1.802(13) . ? 
P4 C81 1.800(13) . ? 
P4 C91 1.817(15) . ? 
P4 C2 1.850(13) . ? 
Si1 C6 1.83(2) . ? 
Si1 C4 1.84(2) . ? 
Si1 C3 1.843(14) . ? 
Si1 C5 1.86(2) . ? 
Si2 C9 1.81(2) . ? 
Si2 C7 1.824(13) . ? 
Si2 C10 1.862(14) . ? 
Si2 C8 1.869(13) . ? 
Si3 C12 1.82(2) . ? 
Si3 C13 1.83(2) . ? 
Si3 C14 1.86(2) . ? 
Si3 C11 1.871(14) . ? 
Si4 C18 1.828(14) . ? 
Si4 C16 1.84(2) . ? 
Si4 C17 1.852(15) . ? 
Si4 C15 1.855(14) . ? 
C21 C22 1.35(2) . ? 
C21 C26 1.36(2) . ? 
C22 C23 1.38(2) . ? 
C23 C24 1.33(2) . ? 
C24 C25 1.35(2) . ? 
C25 C26 1.39(2) . ? 
C31 C32 1.354(15) . ? 
C31 C36 1.36(2) . ? 
C32 C33 1.34(2) . ? 
C33 C34 1.39(2) . ? 
C34 C35 1.38(2) . ? 
C35 C36 1.33(2) . ? 
C41 C42 1.356(15) . ? 
C41 C46 1.388(15) . ? 
C42 C43 1.37(2) . ? 
C43 C44 1.39(2) . ? 
C44 C45 1.36(2) . ? 
C45 C46 1.37(2) . ? 
C51 C56 1.382(14) . ? 
C51 C52 1.390(14) . ? 
C52 C53 1.361(15) . ? 
C53 C54 1.34(2) . ? 
C54 C55 1.37(2) . ? 
C55 C56 1.37(2) . ? 
C61 C66 1.34(2) . ? 
C61 C62 1.37(2) . ? 
C62 C63 1.35(2) . ? 
C63 C64 1.34(2) . ? 
C64 C65 1.37(2) . ? 
C65 C66 1.37(2) . ? 
C71 C76 1.38(2) . ? 
C71 C72 1.40(2) . ? 
C72 C73 1.41(2) . ? 
C73 C74 1.34(2) . ? 
C74 C75 1.33(2) . ? 
C75 C76 1.42(2) . ? 
C81 C82 1.361(15) . ? 
C81 C86 1.38(2) . ? 
C82 C83 1.37(2) . ? 
C83 C84 1.39(2) . ? 
C84 C85 1.38(2) . ? 
C85 C86 1.38(2) . ? 
C91 C92 1.37(2) . ? 
C91 C96 1.38(2) . ? 
C92 C93 1.36(2) . ? 
C93 C94 1.36(2) . ? 
C94 C95 1.34(2) . ? 
C95 C96 1.36(2) . ? 
S1 O3 1.406(9) . ? 
S1 O1 1.416(11) . ? 
S1 O2 1.438(11) . ? 
S1 C100 1.76(2) . ? 
C100 F2 1.29(2) . ? 
C100 F3 1.31(2) . ? 
C100 F1 1.35(2) . ? 
Cl1 C101 1.82(2) . ? 
Cl2 C101 1.73(2) . ? 
Cl3 Cl3' 2.07(4) . ? 
Cl3 Cl4 2.23(5) . ? 
Cl3 Cl4' 2.34(5) . ? 
Cl4 Cl4 2.44(7) 3_756 ? 
C102 Cl3' 1.35(4) . ? 
C102 Cl4' 1.50(4) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
C3 Au1 P1 172.4(4) . . ? 
C3 Au1 Ag 69.4(4) . . ? 
P1 Au1 Ag 116.46(11) . . ? 
C3 Au1 Au2 107.5(4) . . ? 
P1 Au1 Au2 80.07(10) . . ? 
Ag Au1 Au2 54.76(3) . . ? 
C7 Au2 P2 175.8(4) . . ? 
C7 Au2 Ag 79.4(4) . . ? 
P2 Au2 Ag 104.48(10) . . ? 
C7 Au2 Au1 89.6(4) . . ? 
P2 Au2 Au1 91.45(10) . . ? 
Ag Au2 Au1 53.78(3) . . ? 
C11 Au3 P3 175.2(4) . . ? 
C11 Au3 Ag 64.2(4) . . ? 
P3 Au3 Ag 120.58(10) . . ? 
C11 Au3 Au4 105.3(4) . . ? 
P3 Au3 Au4 78.56(10) . . ? 
Ag Au3 Au4 52.53(3) . . ? 
C15 Au4 P4 175.8(4) . . ? 
C15 Au4 Ag 70.0(4) . . ? 
P4 Au4 Ag 114.22(10) . . ? 
C15 Au4 Au3 91.6(4) . . ? 
P4 Au4 Au3 91.04(9) . . ? 
Ag Au4 Au3 54.33(3) . . ? 
C11 Ag Au4 106.9(3) . . ? 
C11 Ag Au1 91.7(3) . . ? 
Au4 Ag Au1 148.68(5) . . ? 
C11 Ag Au2 115.4(3) . . ? 
Au4 Ag Au2 119.36(5) . . ? 
Au1 Ag Au2 71.46(3) . . ? 
C11 Ag Au3 44.6(3) . . ? 
Au4 Ag Au3 73.14(4) . . ? 
Au1 Ag Au3 106.62(4) . . ? 
Au2 Ag Au3 159.85(5) . . ? 
C31 P1 C21 107.5(6) . . ? 
C31 P1 C1 105.2(6) . . ? 
C21 P1 C1 101.8(6) . . ? 
C31 P1 Au1 115.0(4) . . ? 
C21 P1 Au1 111.4(4) . . ? 
C1 P1 Au1 114.9(4) . . ? 
C51 P2 C41 105.3(6) . . ? 
C51 P2 C1 105.9(6) . . ? 
C41 P2 C1 101.9(6) . . ? 
C51 P2 Au2 112.5(4) . . ? 
C41 P2 Au2 116.5(4) . . ? 
C1 P2 Au2 113.6(4) . . ? 
C61 P3 C71 104.8(8) . . ? 
C61 P3 C2 105.9(7) . . ? 
C71 P3 C2 105.2(6) . . ? 
C61 P3 Au3 112.9(5) . . ? 
C71 P3 Au3 113.3(5) . . ? 
C2 P3 Au3 114.0(5) . . ? 
C81 P4 C91 105.3(6) . . ? 
C81 P4 C2 107.9(6) . . ? 
C91 P4 C2 102.8(6) . . ? 
C81 P4 Au4 111.3(4) . . ? 
C91 P4 Au4 116.1(4) . . ? 
C2 P4 Au4 112.6(4) . . ? 
C6 Si1 C4 109.2(8) . . ? 
C6 Si1 C3 112.8(7) . . ? 
C4 Si1 C3 110.6(8) . . ? 
C6 Si1 C5 106.2(9) . . ? 
C4 Si1 C5 107.9(8) . . ? 
C3 Si1 C5 109.9(8) . . ? 
C9 Si2 C7 112.4(8) . . ? 
C9 Si2 C10 109.3(8) . . ? 
C7 Si2 C10 109.0(7) . . ? 
C9 Si2 C8 107.6(8) . . ? 
C7 Si2 C8 111.7(7) . . ? 
C10 Si2 C8 106.7(7) . . ? 
C12 Si3 C13 106.1(13) . . ? 
C12 Si3 C14 109.7(8) . . ? 
C13 Si3 C14 111.3(11) . . ? 
C12 Si3 C11 112.9(8) . . ? 
C13 Si3 C11 107.1(9) . . ? 
C14 Si3 C11 109.7(8) . . ? 
C18 Si4 C16 108.0(8) . . ? 
C18 Si4 C17 108.8(7) . . ? 
C16 Si4 C17 110.6(9) . . ? 
C18 Si4 C15 110.1(7) . . ? 
C16 Si4 C15 112.4(8) . . ? 
C17 Si4 C15 106.9(7) . . ? 
P1 C1 P2 113.3(7) . . ? 
P3 C2 P4 111.8(7) . . ? 
Si1 C3 Au1 107.7(7) . . ? 
Si2 C7 Au2 110.9(7) . . ? 
Si3 C11 Au3 105.5(6) . . ? 
Si3 C11 Ag 170.4(8) . . ? 
Au3 C11 Ag 71.3(4) . . ? 
Si4 C15 Au4 105.7(6) . . ? 
C22 C21 C26 119.7(15) . . ? 
C22 C21 P1 117.4(11) . . ? 
C26 C21 P1 122.9(11) . . ? 
C21 C22 C23 120.8(15) . . ? 
C24 C23 C22 119.9(16) . . ? 
C23 C24 C25 119.9(17) . . ? 
C24 C25 C26 121.0(16) . . ? 
C21 C26 C25 118.5(15) . . ? 
C32 C31 C36 117.2(14) . . ? 
C32 C31 P1 123.5(11) . . ? 
C36 C31 P1 119.2(10) . . ? 
C33 C32 C31 121.0(14) . . ? 
C32 C33 C34 122.3(14) . . ? 
C35 C34 C33 115.8(15) . . ? 
C36 C35 C34 120.9(15) . . ? 
C35 C36 C31 122.7(15) . . ? 
C42 C41 C46 118.8(14) . . ? 
C42 C41 P2 123.5(10) . . ? 
C46 C41 P2 117.4(9) . . ? 
C41 C42 C43 122.6(14) . . ? 
C42 C43 C44 117.3(14) . . ? 
C45 C44 C43 121.0(15) . . ? 
C44 C45 C46 120.5(14) . . ? 
C45 C46 C41 119.7(13) . . ? 
C56 C51 C52 117.8(12) . . ? 
C56 C51 P2 123.0(9) . . ? 
C52 C51 P2 119.1(9) . . ? 
C53 C52 C51 120.2(12) . . ? 
C54 C53 C52 121.2(13) . . ? 
C53 C54 C55 120.3(14) . . ? 
C54 C55 C56 119.6(13) . . ? 
C55 C56 C51 120.8(12) . . ? 
C66 C61 C62 115.7(17) . . ? 
C66 C61 P3 126.2(12) . . ? 
C62 C61 P3 118.1(12) . . ? 
C63 C62 C61 122.3(17) . . ? 
C64 C63 C62 122.4(18) . . ? 
C63 C64 C65 115.7(18) . . ? 
C66 C65 C64 121.4(17) . . ? 
C61 C66 C65 122.3(16) . . ? 
C76 C71 C72 119.9(16) . . ? 
C76 C71 P3 119.9(11) . . ? 
C72 C71 P3 120.1(13) . . ? 
C71 C72 C73 118.7(16) . . ? 
C74 C73 C72 119.7(17) . . ? 
C75 C74 C73 123.1(20) . . ? 
C74 C75 C76 119.7(18) . . ? 
C71 C76 C75 118.8(15) . . ? 
C82 C81 C86 119.0(14) . . ? 
C82 C81 P4 123.3(10) . . ? 
C86 C81 P4 117.7(10) . . ? 
C81 C82 C83 121.8(14) . . ? 
C82 C83 C84 119.9(15) . . ? 
C85 C84 C83 117.8(16) . . ? 
C86 C85 C84 121.5(15) . . ? 
C85 C86 C81 119.7(14) . . ? 
C92 C91 C96 120.1(15) . . ? 
C92 C91 P4 118.9(11) . . ? 
C96 C91 P4 121.0(10) . . ? 
C93 C92 C91 118.4(14) . . ? 
C92 C93 C94 123.2(15) . . ? 
C95 C94 C93 116.5(16) . . ? 
C94 C95 C96 123.5(14) . . ? 
C95 C96 C91 118.2(13) . . ? 
O3 S1 O1 113.2(7) . . ? 
O3 S1 O2 115.0(7) . . ? 
O1 S1 O2 114.9(7) . . ? 
O3 S1 C100 103.1(7) . . ? 
O1 S1 C100 104.2(8) . . ? 
O2 S1 C100 104.5(8) . . ? 
F2 C100 F3 108.6(15) . . ? 
F2 C100 F1 105.6(15) . . ? 
F3 C100 F1 105.2(15) . . ? 
F2 C100 S1 114.2(13) . . ? 
F3 C100 S1 112.3(13) . . ? 
F1 C100 S1 110.3(12) . . ? 
Cl2 C101 Cl1 103.1(13) . . ? 
Cl3' Cl3 Cl4 164.4(28) . . ? 
Cl3' Cl3 Cl4' 68.3(16) . . ? 
Cl4 Cl3 Cl4' 98.2(23) . . ? 
Cl3 Cl4 Cl4 138.8(36) . 3_756 ? 
Cl3' C102 Cl4' 121.7(30) . . ? 
C102 Cl4' Cl3 74.7(20) . . ? 
C102 Cl3' Cl3 87.9(23) . . ? 
 
_refine_diff_density_max    1.254 
_refine_diff_density_min   -1.477 
_refine_diff_density_rms    0.173