#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:26:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179328 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/25/4322593.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4322593
loop_
_publ_author_name
'M. Laguna'
'M. D. Villacampa'
'M. Contel'
'J. Garrido'
_publ_section_title
;
 Hexanuclear Mercury-Silver Complexes. Novel Coordination for Bridging
 Mesityl and Triflate Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              133
_journal_page_last               135
_journal_paper_doi               10.1021/ic970699i
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C41 H46 Ag4 Cl2 F12 Hg2 O12 S4'
_chemical_formula_weight         1990.58
_chemical_name_common            Lola3
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                102.78(2)
_cell_angle_beta                 101.380(10)
_cell_angle_gamma                92.38(2)
_cell_formula_units_Z            2
_cell_length_a                   11.540(2)
_cell_length_b                   12.299(3)
_cell_length_c                   20.885(5)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12.5
_cell_volume                     2822.7(11)
_computing_cell_refinement       Dif4
_computing_data_collection       Dif4
_computing_data_reduction        Redu4
_computing_molecular_graphics    'Siemens xp'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens Stoe AED-2'
_diffrn_measurement_method       Omega/Theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8814
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.116
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.342
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.919
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.000
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         8293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_obs          0.0418
_refine_ls_shift/esd_max         -0.304
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0339P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0877
_refine_ls_wR_factor_obs         0.0727
_reflns_number_observed          5446
_reflns_number_total             8298
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970699i.cif
_cod_data_source_block           lola3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322593
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ag1 Ag 0.39355(8) 0.14797(8) 0.17965(4) 0.0313(2) Uani 1 d . .
Ag2 Ag 0.09043(8) -0.09418(8) 0.30580(4) 0.0319(2) Uani 1 d . .
Ag3 Ag 0.21525(8) -0.17972(8) 0.16253(5) 0.0343(2) Uani 1 d . .
Ag4 Ag 0.28441(8) 0.28497(8) 0.35012(4) 0.0339(2) Uani 1 d . .
Hg1 Hg 0.10572(4) 0.14015(4) 0.41872(2) 0.02217(12) Uani 1 d . .
Hg2 Hg 0.39410(4) -0.10308(4) 0.08484(2) 0.02472(13) Uani 1 d . .
C1 C 0.1890(9) 0.3046(8) 0.4417(5) 0.018(2) Uani 1 d . .
C2 C 0.1229(9) 0.3903(9) 0.4220(5) 0.025(3) Uani 1 d . .
C3 C 0.1701(11) 0.4999(10) 0.4477(6) 0.036(3) Uani 1 d . .
H3 H 0.1253(11) 0.5579(10) 0.4353(6) 0.043 Uiso 1 calc R .
C4 C 0.2801(10) 0.5287(9) 0.4910(5) 0.026(3) Uani 1 d . .
C5 C 0.3443(10) 0.4455(10) 0.5090(6) 0.032(3) Uani 1 d . .
H5 H 0.4207(10) 0.4638(10) 0.5378(6) 0.038 Uiso 1 calc R .
C6 C 0.2978(10) 0.3323(9) 0.4852(5) 0.025(3) Uani 1 d . .
C7 C 0.0006(9) 0.3636(10) 0.3764(6) 0.041(3) Uani 1 d . .
H7A H -0.0575(13) 0.3482(56) 0.4025(9) 0.049 Uiso 1 calc R .
H7B H 0.0011(18) 0.2978(36) 0.3402(20) 0.049 Uiso 1 calc R .
H7C H -0.0209(27) 0.4277(24) 0.3572(28) 0.049 Uiso 1 calc R .
C8 C 0.3275(12) 0.6495(10) 0.5145(6) 0.047(4) Uani 1 d . .
H8A H 0.2809(41) 0.6893(16) 0.5453(28) 0.056 Uiso 1 calc R .
H8B H 0.3217(60) 0.6831(18) 0.4757(7) 0.056 Uiso 1 calc R .
H8C H 0.4107(21) 0.6549(10) 0.5378(32) 0.056 Uiso 1 calc R .
C9 C 0.3695(11) 0.2443(10) 0.5135(6) 0.038(3) Uani 1 d . .
H9A H 0.3194(21) 0.2014(39) 0.5337(31) 0.045 Uiso 1 calc R .
H9B H 0.4387(35) 0.2819(10) 0.5477(25) 0.045 Uiso 1 calc R .
H9C H 0.3960(52) 0.1935(36) 0.4770(9) 0.045 Uiso 1 calc R .
C11 C 0.0165(10) -0.0187(8) 0.4015(5) 0.022(3) Uani 1 d . .
C12 C 0.0663(10) -0.0950(10) 0.4403(5) 0.029(3) Uani 1 d . .
C13 C 0.0047(11) -0.1969(9) 0.4354(6) 0.030(3) Uani 1 d . .
H13 H 0.0364(11) -0.2443(9) 0.4636(6) 0.036 Uiso 1 calc R .
C14 C -0.1018(12) -0.2301(10) 0.3902(6) 0.035(3) Uani 1 d . .
C15 C -0.1521(10) -0.1557(10) 0.3523(6) 0.032(3) Uani 1 d . .
H15 H -0.2266(10) -0.1771(10) 0.3219(6) 0.038 Uiso 1 calc R .
C16 C -0.0929(10) -0.0497(10) 0.3589(6) 0.030(3) Uani 1 d . .
C17 C 0.1861(9) -0.0642(10) 0.4876(6) 0.031(3) Uani 1 d . .
H17A H 0.1804(16) -0.0017(35) 0.5248(17) 0.037 Uiso 1 calc R .
H17B H 0.2442(15) -0.0420(51) 0.4633(9) 0.037 Uiso 1 calc R .
H17C H 0.2114(27) -0.1288(18) 0.5052(25) 0.037 Uiso 1 calc R .
C18 C -0.1636(12) -0.3479(10) 0.3776(7) 0.049(4) Uani 1 d . .
H18A H -0.1324(48) -0.3992(16) 0.3434(27) 0.059 Uiso 1 calc R .
H18B H -0.2492(14) -0.3462(15) 0.3619(36) 0.059 Uiso 1 calc R .
H18C H -0.1489(55) -0.3737(26) 0.4194(11) 0.059 Uiso 1 calc R .
C19 C -0.1577(10) 0.0280(10) 0.3209(6) 0.033(3) Uani 1 d . .
H19A H -0.2247(36) 0.0533(44) 0.3409(21) 0.040 Uiso 1 calc R .
H19B H -0.1871(51) -0.0115(19) 0.2738(9) 0.040 Uiso 1 calc R .
H19C H -0.1034(19) 0.0929(29) 0.3231(29) 0.040 Uiso 1 calc R .
C21 C 0.3279(9) -0.2628(9) 0.0902(5) 0.023(3) Uani 1 d . .
C22 C 0.2221(10) -0.3166(10) 0.0457(5) 0.027(3) Uani 1 d . .
C23 C 0.1826(9) -0.4243(10) 0.0447(5) 0.028(3) Uani 1 d . .
H23 H 0.1096(9) -0.4580(10) 0.0160(5) 0.033 Uiso 1 calc R .
C24 C 0.2513(10) -0.4844(9) 0.0867(5) 0.027(3) Uani 1 d . .
C25 C 0.3556(10) -0.4323(10) 0.1298(5) 0.031(3) Uani 1 d . .
H25 H 0.4010(10) -0.4719(10) 0.1586(5) 0.037 Uiso 1 calc R .
C26 C 0.3943(9) -0.3249(9) 0.1315(5) 0.022(3) Uani 1 d . .
C27 C 0.1476(10) -0.2578(10) -0.0035(6) 0.033(3) Uani 1 d . .
H27A H 0.1923(25) -0.1887(30) -0.0042(26) 0.040 Uiso 1 calc R .
H27B H 0.0735(28) -0.2397(51) 0.0109(19) 0.040 Uiso 1 calc R .
H27C H 0.1296(51) -0.3073(23) -0.0486(8) 0.040 Uiso 1 calc R .
C28 C 0.2052(11) -0.6016(9) 0.0845(6) 0.040(3) Uani 1 d . .
H28A H 0.1871(57) -0.6455(18) 0.0379(7) 0.048 Uiso 1 calc R .
H28B H 0.1329(35) -0.5994(10) 0.1026(32) 0.048 Uiso 1 calc R .
H28C H 0.2655(26) -0.6362(22) 0.1115(29) 0.048 Uiso 1 calc R .
C29 C 0.5164(10) -0.2759(11) 0.1755(6) 0.044(3) Uani 1 d . .
H29A H 0.5103(17) -0.2000(25) 0.2009(27) 0.052 Uiso 1 calc R .
H29B H 0.5738(18) -0.2735(55) 0.1468(7) 0.052 Uiso 1 calc R .
H29C H 0.5430(30) -0.3231(35) 0.2068(25) 0.052 Uiso 1 calc R .
C31 C 0.4539(10) 0.0579(9) 0.0806(5) 0.023(3) Uani 1 d . .
C32 C 0.5719(10) 0.1024(10) 0.1116(5) 0.029(3) Uani 1 d . .
C33 C 0.6104(10) 0.2042(11) 0.1025(6) 0.036(3) Uani 1 d . .
H33 H 0.6888(10) 0.2355(11) 0.1240(6) 0.043 Uiso 1 calc R .
C34 C 0.5372(11) 0.2642(10) 0.0621(6) 0.034(3) Uani 1 d . .
C35 C 0.4262(12) 0.2178(10) 0.0312(6) 0.038(3) Uani 1 d . .
H35 H 0.3780(12) 0.2561(10) 0.0026(6) 0.045 Uiso 1 calc R .
C36 C 0.3792(10) 0.1170(9) 0.0392(5) 0.027(3) Uani 1 d . .
C37 C 0.6504(11) 0.0402(11) 0.1540(6) 0.041(3) Uani 1 d . .
H37A H 0.6687(52) -0.0289(31) 0.1255(8) 0.049 Uiso 1 calc R .
H37B H 0.6098(27) 0.0216(53) 0.1877(23) 0.049 Uiso 1 calc R .
H37C H 0.7242(28) 0.0870(25) 0.1766(28) 0.049 Uiso 1 calc R .
C38 C 0.5794(11) 0.3812(10) 0.0595(7) 0.044(3) Uani 1 d . .
H38A H 0.6662(12) 0.3914(23) 0.0722(35) 0.053 Uiso 1 calc R .
H38B H 0.5461(52) 0.4363(10) 0.0909(27) 0.053 Uiso 1 calc R .
H38C H 0.5531(55) 0.3915(22) 0.0139(10) 0.053 Uiso 1 calc R .
C39 C 0.2564(10) 0.0692(10) 0.0046(5) 0.033(3) Uani 1 d . .
H39A H 0.2135(20) 0.0509(50) 0.0375(7) 0.040 Uiso 1 calc R .
H39B H 0.2597(10) 0.0012(31) -0.0296(22) 0.040 Uiso 1 calc R .
H39C H 0.2153(21) 0.1241(22) -0.0169(28) 0.040 Uiso 1 calc R .
C40 C 0.6549(10) 0.3693(11) 0.2914(6) 0.036(3) Uani 1 d . .
C41 C -0.1220(13) -0.3735(13) 0.1522(8) 0.057(4) Uani 1 d . .
C42 C 0.0123(11) 0.1566(11) 0.1489(6) 0.036(3) Uani 1 d . .
C43 C 0.4945(13) -0.0528(14) 0.3690(7) 0.055(4) Uani 1 d . .
S1 S 0.4997(3) 0.3997(3) 0.28380(15) 0.0323(7) Uani 1 d . .
S2 S -0.0712(3) -0.2321(3) 0.1536(2) 0.0344(7) Uani 1 d . .
S3 S 0.1277(2) 0.1051(2) 0.20478(13) 0.0231(6) Uani 1 d . .
S4 S 0.3819(2) -0.0039(2) 0.30953(14) 0.0267(7) Uani 1 d . .
O1 O 0.4445(7) 0.3417(6) 0.2160(4) 0.036(2) Uani 1 d . .
O2 O 0.4632(7) 0.3515(8) 0.3344(4) 0.049(2) Uani 1 d . .
O3 O 0.5058(8) 0.5190(7) 0.2965(5) 0.054(3) Uani 1 d . .
O4 O -0.1559(7) -0.1641(8) 0.1797(5) 0.061(3) Uani 1 d . .
O5 O -0.0602(8) -0.2368(8) 0.0867(4) 0.057(3) Uani 1 d . .
O6 O 0.0451(6) -0.2187(7) 0.2004(4) 0.036(2) Uani 1 d . .
O7 O 0.1655(7) 0.0135(6) 0.1595(4) 0.037(2) Uani 1 d . .
O8 O 0.0712(7) 0.0762(7) 0.2543(4) 0.039(2) Uani 1 d . .
O9 O 0.2184(7) 0.1987(6) 0.2290(4) 0.033(2) Uani 1 d . .
O10 O 0.2952(7) -0.1007(7) 0.2828(4) 0.036(2) Uani 1 d . .
O11 O 0.4446(7) 0.0245(7) 0.2616(4) 0.040(2) Uani 1 d . .
O12 O 0.3389(7) 0.0888(7) 0.3528(4) 0.043(2) Uani 1 d . .
F1 F 0.7027(7) 0.4057(7) 0.2482(4) 0.067(2) Uani 1 d . .
F2 F 0.7166(6) 0.4127(6) 0.3525(4) 0.048(2) Uani 1 d . .
F3 F 0.6615(7) 0.2596(7) 0.2800(4) 0.069(3) Uani 1 d . .
F4 F -0.2281(8) -0.4000(8) 0.1081(6) 0.108(4) Uani 1 d . .
F5 F -0.1376(10) -0.3818(8) 0.2116(5) 0.097(4) Uani 1 d . .
F6 F -0.0511(8) -0.4469(7) 0.1315(5) 0.079(3) Uani 1 d . .
F7 F -0.0313(7) 0.2433(7) 0.1832(4) 0.075(3) Uani 1 d . .
F8 F -0.0761(7) 0.0794(7) 0.1220(4) 0.069(3) Uani 1 d . .
F9 F 0.0562(7) 0.1878(7) 0.1022(4) 0.064(2) Uani 1 d . .
F10 F 0.5809(8) 0.0258(10) 0.3962(5) 0.103(4) Uani 1 d . .
F11 F 0.5381(8) -0.1419(9) 0.3383(4) 0.089(4) Uani 1 d . .
F12 F 0.4483(7) -0.0792(7) 0.4172(4) 0.065(3) Uani 1 d . .
C44 C 0.2396(15) -0.3903(12) 0.2775(8) 0.070(5) Uani 1 d . .
H44A H 0.3271(15) -0.3860(12) 0.2917(8) 0.085 Uiso 1 calc R .
H44B H 0.2203(15) -0.3638(12) 0.2355(8) 0.085 Uiso 1 calc R .
Cl1 Cl 0.1810(4) -0.3047(3) 0.3402(2) 0.0615(11) Uani 1 d . .
Cl2 Cl 0.1791(4) -0.5318(3) 0.2626(2) 0.0641(11) Uani 1 d . .
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'
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'
Hg Hg -2.3894 9.2266 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ag1 C31 115.9(3) . . ?
O1 Ag1 O9 82.1(3) . . ?
C31 Ag1 O9 144.1(3) . . ?
O1 Ag1 O11 119.6(3) . . ?
C31 Ag1 O11 105.9(3) . . ?
O9 Ag1 O11 88.6(2) . . ?
O1 Ag1 Hg2 155.2(2) . . ?
C31 Ag1 Hg2 39.6(3) . . ?
O9 Ag1 Hg2 119.8(2) . . ?
O11 Ag1 Hg2 75.3(2) . . ?
O6 Ag2 C11 144.2(3) . . ?
O6 Ag2 O10 81.5(3) . . ?
C11 Ag2 O10 133.2(3) . . ?
O6 Ag2 O8 92.4(3) . . ?
C11 Ag2 O8 97.0(3) . . ?
O10 Ag2 O8 87.3(3) . . ?
O6 Ag2 C16 113.9(3) . . ?
C11 Ag2 C16 31.8(3) . . ?
O10 Ag2 C16 164.7(3) . . ?
O8 Ag2 C16 91.5(3) . . ?
O6 Ag2 Hg1 158.5(2) . . ?
C11 Ag2 Hg1 39.6(3) . . ?
O10 Ag2 Hg1 103.9(2) . . ?
O8 Ag2 Hg1 67.4(2) . . ?
C16 Ag2 Hg1 61.8(3) . . ?
C21 Ag3 O6 140.2(3) . . ?
C21 Ag3 O10 123.2(3) . . ?
O6 Ag3 O10 82.6(3) . . ?
C21 Ag3 O7 117.4(3) . . ?
O6 Ag3 O7 92.4(3) . . ?
O10 Ag3 O7 84.9(3) . . ?
C21 Ag3 C22 32.2(3) . . ?
O6 Ag3 C22 112.2(3) . . ?
O10 Ag3 C22 152.0(3) . . ?
O7 Ag3 C22 116.7(3) . . ?
C21 Ag3 Hg2 42.9(3) . . ?
O6 Ag3 Hg2 164.7(2) . . ?
O10 Ag3 Hg2 107.4(2) . . ?
O7 Ag3 Hg2 77.4(2) . . ?
C22 Ag3 Hg2 64.1(2) . . ?
O2 Ag4 C1 135.4(3) . . ?
O2 Ag4 O9 91.3(3) . . ?
C1 Ag4 O9 133.0(3) . . ?
O2 Ag4 O12 96.7(3) . . ?
C1 Ag4 O12 94.7(3) . . ?
O9 Ag4 O12 81.9(3) . . ?
O2 Ag4 Hg1 155.2(2) . . ?
C1 Ag4 Hg1 38.2(2) . . ?
O9 Ag4 Hg1 102.3(2) . . ?
O12 Ag4 Hg1 65.5(2) . . ?
C11 Hg1 C1 175.8(4) . . ?
C11 Hg1 Ag2 45.7(3) . . ?
C1 Hg1 Ag2 138.5(3) . . ?
C11 Hg1 Ag4 140.5(3) . . ?
C1 Hg1 Ag4 43.7(3) . . ?
Ag2 Hg1 Ag4 94.83(3) . . ?
C31 Hg2 C21 177.8(4) . . ?
C31 Hg2 Ag3 130.5(3) . . ?
C21 Hg2 Ag3 47.4(3) . . ?
C31 Hg2 Ag1 46.1(3) . . ?
C21 Hg2 Ag1 132.3(3) . . ?
Ag3 Hg2 Ag1 86.09(3) . . ?
C6 C1 C2 119.5(10) . . ?
C6 C1 Hg1 120.6(7) . . ?
C2 C1 Hg1 119.0(7) . . ?
C6 C1 Ag4 89.5(6) . . ?
C2 C1 Ag4 92.3(6) . . ?
Hg1 C1 Ag4 98.1(4) . . ?
C3 C2 C1 118.4(10) . . ?
C3 C2 C7 120.5(10) . . ?
C1 C2 C7 121.1(10) . . ?
C2 C3 C4 122.6(11) . . ?
C5 C4 C3 118.8(11) . . ?
C5 C4 C8 121.7(11) . . ?
C3 C4 C8 119.4(10) . . ?
C4 C5 C6 120.3(10) . . ?
C1 C6 C5 120.4(10) . . ?
C1 C6 C9 122.2(10) . . ?
C5 C6 C9 117.3(10) . . ?
C16 C11 C12 118.4(10) . . ?
C16 C11 Hg1 122.8(8) . . ?
C12 C11 Hg1 118.6(8) . . ?
C16 C11 Ag2 84.2(7) . . ?
C12 C11 Ag2 96.1(6) . . ?
Hg1 C11 Ag2 94.7(4) . . ?
C13 C12 C11 120.7(10) . . ?
C13 C12 C17 119.2(10) . . ?
C11 C12 C17 120.1(11) . . ?
C14 C13 C12 120.7(10) . . ?
C13 C14 C15 119.1(11) . . ?
C13 C14 C18 121.7(11) . . ?
C15 C14 C18 119.2(12) . . ?
C14 C15 C16 120.7(11) . . ?
C11 C16 C15 120.3(10) . . ?
C11 C16 C19 122.6(10) . . ?
C15 C16 C19 117.1(10) . . ?
C11 C16 Ag2 63.9(6) . . ?
C15 C16 Ag2 104.3(7) . . ?
C19 C16 Ag2 105.1(7) . . ?
C26 C21 C22 117.8(10) . . ?
C26 C21 Hg2 121.5(8) . . ?
C22 C21 Hg2 120.3(7) . . ?
C26 C21 Ag3 98.8(7) . . ?
C22 C21 Ag3 88.6(7) . . ?
Hg2 C21 Ag3 89.6(4) . . ?
C23 C22 C21 121.2(10) . . ?
C23 C22 C27 117.4(10) . . ?
C21 C22 C27 121.4(10) . . ?
C23 C22 Ag3 110.4(7) . . ?
C21 C22 Ag3 59.2(6) . . ?
C27 C22 Ag3 100.9(7) . . ?
C22 C23 C24 119.6(10) . . ?
C25 C24 C23 119.2(10) . . ?
C25 C24 C28 122.5(10) . . ?
C23 C24 C28 118.2(10) . . ?
C26 C25 C24 121.3(10) . . ?
C25 C26 C21 120.9(10) . . ?
C25 C26 C29 118.6(9) . . ?
C21 C26 C29 120.4(10) . . ?
C32 C31 C36 120.0(10) . . ?
C32 C31 Hg2 120.4(8) . . ?
C36 C31 Hg2 119.2(8) . . ?
C32 C31 Ag1 88.8(6) . . ?
C36 C31 Ag1 93.5(7) . . ?
Hg2 C31 Ag1 94.4(4) . . ?
C33 C32 C31 118.3(11) . . ?
C33 C32 C37 121.7(11) . . ?
C31 C32 C37 120.0(10) . . ?
C32 C33 C34 122.4(11) . . ?
C35 C34 C33 118.0(11) . . ?
C35 C34 C38 121.6(11) . . ?
C33 C34 C38 120.1(11) . . ?
C34 C35 C36 123.3(11) . . ?
C35 C36 C31 118.0(11) . . ?
C35 C36 C39 121.5(10) . . ?
C31 C36 C39 120.5(10) . . ?
F1 C40 F2 109.9(10) . . ?
F1 C40 F3 107.7(11) . . ?
F2 C40 F3 107.0(10) . . ?
F1 C40 S1 111.4(9) . . ?
F2 C40 S1 111.1(9) . . ?
F3 C40 S1 109.6(8) . . ?
F6 C41 F5 109.6(14) . . ?
F6 C41 F4 106.9(12) . . ?
F5 C41 F4 108.3(12) . . ?
F6 C41 S2 113.0(10) . . ?
F5 C41 S2 111.1(10) . . ?
F4 C41 S2 107.7(11) . . ?
F9 C42 F8 110.3(11) . . ?
F9 C42 F7 108.9(10) . . ?
F8 C42 F7 107.0(11) . . ?
F9 C42 S3 109.9(9) . . ?
F8 C42 S3 110.6(8) . . ?
F7 C42 S3 110.2(9) . . ?
F10 C43 F11 108.7(13) . . ?
F10 C43 F12 108.7(13) . . ?
F11 C43 F12 108.4(13) . . ?
F10 C43 S4 109.8(11) . . ?
F11 C43 S4 110.5(10) . . ?
F12 C43 S4 110.7(10) . . ?
O3 S1 O1 115.1(5) . . ?
O3 S1 O2 115.7(6) . . ?
O1 S1 O2 113.8(5) . . ?
O3 S1 C40 103.6(6) . . ?
O1 S1 C40 103.8(5) . . ?
O2 S1 C40 102.7(5) . . ?
O5 S2 O4 118.4(6) . . ?
O5 S2 O6 112.4(5) . . ?
O4 S2 O6 113.5(5) . . ?
O5 S2 C41 104.1(7) . . ?
O4 S2 C41 105.2(6) . . ?
O6 S2 C41 100.8(6) . . ?
O8 S3 O7 116.2(5) . . ?
O8 S3 O9 115.6(5) . . ?
O7 S3 O9 111.6(5) . . ?
O8 S3 C42 105.2(5) . . ?
O7 S3 C42 102.6(5) . . ?
O9 S3 C42 103.5(5) . . ?
O11 S4 O10 114.6(5) . . ?
O11 S4 O12 116.5(5) . . ?
O10 S4 O12 113.3(5) . . ?
O11 S4 C43 104.6(6) . . ?
O10 S4 C43 102.9(7) . . ?
O12 S4 C43 102.6(6) . . ?
S1 O1 Ag1 125.0(4) . . ?
S1 O2 Ag4 134.7(5) . . ?
S2 O6 Ag3 118.8(4) . . ?
S2 O6 Ag2 123.9(5) . . ?
Ag3 O6 Ag2 99.0(3) . . ?
S3 O7 Ag3 135.7(5) . . ?
S3 O8 Ag2 129.5(5) . . ?
S3 O9 Ag4 121.1(4) . . ?
S3 O9 Ag1 108.6(4) . . ?
Ag4 O9 Ag1 109.6(3) . . ?
S4 O10 Ag3 124.3(4) . . ?
S4 O10 Ag2 120.7(4) . . ?
Ag3 O10 Ag2 91.2(3) . . ?
S4 O11 Ag1 130.8(5) . . ?
S4 O12 Ag4 137.8(5) . . ?
Cl1 C44 Cl2 110.0(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O1 2.346(8) . ?
Ag1 C31 2.368(10) . ?
Ag1 O9 2.485(8) . ?
Ag1 O11 2.532(7) . ?
Ag1 Hg2 3.2797(14) . ?
Ag2 O6 2.335(8) . ?
Ag2 C11 2.346(10) . ?
Ag2 O10 2.504(8) . ?
Ag2 O8 2.557(8) . ?
Ag2 C16 2.599(12) . ?
Ag2 Hg1 3.2689(14) . ?
Ag3 C21 2.284(10) . ?
Ag3 O6 2.327(8) . ?
Ag3 O10 2.457(8) . ?
Ag3 O7 2.479(7) . ?
Ag3 C22 2.658(11) . ?
Ag3 Hg2 3.1012(11) . ?
Ag4 O2 2.297(8) . ?
Ag4 C1 2.363(10) . ?
Ag4 O9 2.468(7) . ?
Ag4 O12 2.528(8) . ?
Ag4 Hg1 3.3863(12) . ?
Hg1 C11 2.093(11) . ?
Hg1 C1 2.114(10) . ?
Hg2 C31 2.096(11) . ?
Hg2 C21 2.112(11) . ?
C1 C6 1.377(14) . ?
C1 C2 1.413(14) . ?
C2 C3 1.38(2) . ?
C2 C7 1.517(14) . ?
C3 C4 1.386(15) . ?
C4 C5 1.365(15) . ?
C4 C8 1.50(2) . ?
C5 C6 1.41(2) . ?
C6 C9 1.540(14) . ?
C11 C16 1.378(15) . ?
C11 C12 1.436(14) . ?
C12 C13 1.39(2) . ?
C12 C17 1.511(15) . ?
C13 C14 1.38(2) . ?
C14 C15 1.41(2) . ?
C14 C18 1.53(2) . ?
C15 C16 1.41(2) . ?
C16 C19 1.504(14) . ?
C21 C26 1.412(14) . ?
C21 C22 1.416(15) . ?
C22 C23 1.38(2) . ?
C22 C27 1.534(14) . ?
C23 C24 1.416(14) . ?
C24 C25 1.387(15) . ?
C24 C28 1.50(2) . ?
C25 C26 1.37(2) . ?
C26 C29 1.539(15) . ?
C31 C32 1.42(2) . ?
C31 C36 1.434(14) . ?
C32 C33 1.38(2) . ?
C32 C37 1.494(15) . ?
C33 C34 1.42(2) . ?
C34 C35 1.35(2) . ?
C34 C38 1.51(2) . ?
C35 C36 1.39(2) . ?
C36 C39 1.487(15) . ?
C40 F1 1.294(14) . ?
C40 F2 1.314(13) . ?
C40 F3 1.326(14) . ?
C40 S1 1.828(12) . ?
C41 F6 1.30(2) . ?
C41 F5 1.31(2) . ?
C41 F4 1.36(2) . ?
C41 S2 1.81(2) . ?
C42 F9 1.304(14) . ?
C42 F8 1.310(14) . ?
C42 F7 1.323(14) . ?
C42 S3 1.822(11) . ?
C43 F10 1.31(2) . ?
C43 F11 1.31(2) . ?
C43 F12 1.32(2) . ?
C43 S4 1.831(12) . ?
S1 O3 1.428(8) . ?
S1 O1 1.443(8) . ?
S1 O2 1.442(8) . ?
S2 O5 1.417(8) . ?
S2 O4 1.425(9) . ?
S2 O6 1.476(8) . ?
S3 O8 1.425(8) . ?
S3 O7 1.444(8) . ?
S3 O9 1.452(8) . ?
S4 O11 1.438(8) . ?
S4 O10 1.455(8) . ?
S4 O12 1.459(8) . ?
C44 Cl1 1.756(15) . ?
C44 Cl2 1.78(2) . ?
