#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/27/4312700.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_4312700
loop_
_publ_author_name
'Dana J. Eisler'
'Richard J. Puddephatt'
_publ_section_title
;
 Tetraphosphinitoresorcinarene Complexes: Cationic Silver(I) and Copper(I)
 Halide Complexes as Mercurate(II) Anion Receptors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8192
_journal_page_last               8202
_journal_paper_doi               10.1021/ic034822j
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C132.5 H109 Ag2 Cl8.5 Hg O13 P4 S4'
_chemical_formula_weight         2878.97
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.1760(10)
_cell_angle_beta                 103.4170(10)
_cell_angle_gamma                92.4710(10)
_cell_formula_units_Z            2
_cell_length_a                   16.5490(2)
_cell_length_b                   19.3490(3)
_cell_length_c                   23.5899(4)
_cell_measurement_temperature    200(2)
_cell_volume                     7250.04(19)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phiω scans'
_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  0.054
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            75288
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  0.8803
_exptl_absorpt_correction_T_min  0.4953
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2901
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.744
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1252
_refine_ls_number_reflns         24627
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1704P)²+19.5400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2440
_refine_ls_wR_factor_ref         0.2779
_reflns_number_gt                16136
_reflns_number_total             24627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034822jsi20030714_034926_2.cif
_cod_data_source_block           7c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C132.50 H109 Ag2 Cl8.50 Hg O13 P4 S4'
_cod_database_code               4312700
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 1.40585(3) 1.29277(2) 1.521311(18) 0.06101(17) Uani 1 1 d . . .
Ag1 Ag 1.18881(4) 1.23573(4) 1.40138(3) 0.0451(2) Uani 1 1 d . . .
Ag2 Ag 1.32397(4) 1.21680(4) 1.28903(3) 0.0442(2) Uani 1 1 d . . .
Cl1 Cl 1.34250(14) 1.24812(14) 1.39922(9) 0.0498(6) Uani 1 1 d . . .
Cl2 Cl 1.4797(3) 1.1925(2) 1.5443(2) 0.1135(15) Uani 1 1 d . . .
Cl3 Cl 1.4794(2) 1.40008(17) 1.51678(15) 0.0830(10) Uani 1 1 d . . .
Cl4 Cl 1.26159(18) 1.29524(17) 1.53138(12) 0.0682(8) Uani 1 1 d . . .
P1 P 1.11981(14) 1.34284(12) 1.38611(10) 0.0377(5) Uani 1 1 d . . .
P2 P 1.31904(14) 1.30893(13) 1.23027(10) 0.0387(5) Uani 1 1 d . . .
P3 P 1.33840(13) 1.09462(12) 1.25861(9) 0.0354(5) Uani 1 1 d . . .
P4 P 1.12682(13) 1.12022(12) 1.40319(9) 0.0354(5) Uani 1 1 d . . .
O1Q O 1.2303(3) 1.3176(3) 1.1855(2) 0.0415(14) Uani 1 1 d . . .
O2Q O 1.0518(3) 1.3427(3) 1.3235(2) 0.0407(14) Uani 1 1 d . . .
O1R O 0.8140(3) 1.3120(3) 1.3221(3) 0.0457(16) Uani 1 1 d . . .
O2R O 0.6827(4) 1.2908(4) 1.2658(4) 0.071(2) Uani 1 1 d . . .
O3R O 0.8220(3) 1.0661(3) 1.3310(2) 0.0387(14) Uani 1 1 d . . .
O4R O 0.6829(4) 1.0799(4) 1.3073(3) 0.0629(19) Uani 1 1 d . . .
O1S O 1.2552(3) 1.0498(3) 1.2164(2) 0.0386(14) Uani 1 1 d . . .
O2S O 1.0619(3) 1.0798(3) 1.3433(2) 0.0429(15) Uani 1 1 d . . .
O1T O 1.2279(3) 1.0184(3) 1.0324(2) 0.0369(13) Uani 1 1 d . . .
O2T O 1.1398(4) 0.9810(4) 0.9433(3) 0.0548(18) Uani 1 1 d . . .
O3T O 1.1907(4) 1.2560(3) 1.0055(2) 0.0430(15) Uani 1 1 d . D .
O4T O 1.1182(5) 1.2113(5) 0.9131(3) 0.077(2) Uani 1 1 d . F .
C1Q C 1.1524(5) 1.3121(4) 1.1992(4) 0.0354(19) Uani 1 1 d . . .
C2Q C 1.0840(5) 1.2930(4) 1.1519(4) 0.0366(19) Uani 1 1 d . . .
C3Q C 1.0067(5) 1.2901(4) 1.1652(3) 0.0347(19) Uani 1 1 d . . .
H3QA H 0.9590 1.2769 1.1335 0.042 Uiso 1 1 calc R . .
C4Q C 0.9944(5) 1.3053(4) 1.2224(4) 0.0348(19) Uani 1 1 d . . .
C5Q C 1.0657(5) 1.3238(4) 1.2674(4) 0.0365(19) Uani 1 1 d . . .
C6Q C 1.1456(5) 1.3278(4) 1.2577(4) 0.0360(19) Uani 1 1 d . . .
H6QA H 1.1934 1.3406 1.2894 0.043 Uiso 1 1 calc R . .
C7Q C 0.9099(5) 1.3062(5) 1.2362(4) 0.037(2) Uani 1 1 d . B .
H7QA H 0.9133 1.3470 1.2680 0.045 Uiso 1 1 calc R . .
C8Q C 0.8380(6) 1.3175(5) 1.1840(4) 0.047(2) Uani 1 1 d . . .
H8QA H 0.8363 1.2804 1.1501 0.056 Uiso 1 1 calc R A 1
H8QB H 0.7846 1.3124 1.1957 0.056 Uiso 1 1 calc R A 1
C9Q1 C 0.8458(8) 1.3891(7) 1.1642(6) 0.075(3) Uiso 0.50 1 d P B 1
H9QA H 0.7889 1.4001 1.1455 0.090 Uiso 0.50 1 calc PR B 1
H9QB H 0.8770 1.3836 1.1330 0.090 Uiso 0.50 1 calc PR B 1
C1Q1 C 0.8886(13) 1.4564(9) 1.2109(8) 0.091(8) Uiso 0.50 1 d PG B 1
C1Q2 C 0.9635(13) 1.4912(12) 1.2101(9) 0.109(10) Uiso 0.50 1 d PG B 1
H1QA H 0.9931 1.4743 1.1816 0.130 Uiso 0.50 1 calc PR B 1
C1Q3 C 0.9952(11) 1.5508(12) 1.2511(10) 0.126(12) Uiso 0.50 1 d PG B 1
H1QB H 1.0464 1.5746 1.2505 0.152 Uiso 0.50 1 calc PR B 1
C1Q4 C 0.9520(14) 1.5756(10) 1.2928(9) 0.110(10) Uiso 0.50 1 d PG B 1
H1QC H 0.9736 1.6163 1.3208 0.132 Uiso 0.50 1 calc PR B 1
C1Q5 C 0.8771(13) 1.5408(11) 1.2936(8) 0.102(9) Uiso 0.50 1 d PG B 1
H1QD H 0.8475 1.5577 1.3221 0.123 Uiso 0.50 1 calc PR B 1
C1Q6 C 0.8454(11) 1.4812(10) 1.2526(9) 0.097(9) Uiso 0.50 1 d PG B 1
H1QE H 0.7942 1.4574 1.2532 0.117 Uiso 0.50 1 calc PR B 1
C9QA C 0.8458(8) 1.3891(7) 1.1642(6) 0.075(3) Uiso 0.50 1 d P B 2
H9QC H 0.8892 1.3909 1.1417 0.090 Uiso 0.50 1 calc PR B 2
H9QD H 0.8596 1.4272 1.1985 0.090 Uiso 0.50 1 calc PR B 2
C1QA C 0.7591(9) 1.3947(8) 1.1251(7) 0.076(7) Uiso 0.50 1 d PG B 2
C1QB C 0.7454(9) 1.3731(8) 1.0646(7) 0.117(11) Uiso 0.50 1 d PG B 2
H1QF H 0.7895 1.3563 1.0483 0.141 Uiso 0.50 1 calc PR B 2
C1QC C 0.6670(10) 1.3760(9) 1.0280(6) 0.085(8) Uiso 0.50 1 d PG B 2
H1QG H 0.6576 1.3613 0.9867 0.101 Uiso 0.50 1 calc PR B 2
C1QD C 0.6024(9) 1.4006(8) 1.0518(7) 0.156(16) Uiso 0.50 1 d PG B 2
H1QH H 0.5488 1.4026 1.0268 0.188 Uiso 0.50 1 calc PR B 2
C1QE C 0.6161(9) 1.4222(8) 1.1123(7) 0.071(6) Uiso 0.50 1 d PG B 2
H1QI H 0.5720 1.4390 1.1286 0.086 Uiso 0.50 1 calc PR B 2
C1QF C 0.6945(10) 1.4192(8) 1.1489(6) 0.118(11) Uiso 0.50 1 d PG B 2
H1QJ H 0.7039 1.4340 1.1902 0.142 Uiso 0.50 1 calc PR B 2
C2Q1 C 1.3555(4) 1.3958(3) 1.2681(3) 0.048(2) Uani 1 1 d G . .
C2Q2 C 1.3531(6) 1.4522(4) 1.2374(3) 0.099(5) Uani 1 1 d G . .
H2QA H 1.3276 1.4458 1.1964 0.119 Uiso 1 1 calc R . .
C2Q3 C 1.3879(7) 1.5179(3) 1.2668(4) 0.114(6) Uani 1 1 d G . .
H2QB H 1.3863 1.5565 1.2458 0.137 Uiso 1 1 calc R . .
C2Q4 C 1.4252(6) 1.5273(3) 1.3268(4) 0.088(4) Uani 1 1 d G . .
H2QC H 1.4490 1.5722 1.3469 0.106 Uiso 1 1 calc R . .
C2Q5 C 1.4276(5) 1.4709(4) 1.3575(2) 0.069(3) Uani 1 1 d G . .
H2QD H 1.4530 1.4773 1.3986 0.083 Uiso 1 1 calc R . .
C2Q6 C 1.3927(5) 1.4051(3) 1.3282(3) 0.056(3) Uani 1 1 d G . .
H2QE H 1.3943 1.3666 1.3491 0.067 Uiso 1 1 calc R . .
C3Q1 C 1.3817(3) 1.2951(3) 1.1764(2) 0.040(2) Uani 1 1 d G . .
C3Q2 C 1.4647(3) 1.2829(4) 1.19712(19) 0.054(3) Uani 1 1 d G . .
H3QB H 1.4863 1.2817 1.2379 0.065 Uiso 1 1 calc R . .
C3Q3 C 1.5161(3) 1.2724(4) 1.1582(3) 0.065(3) Uani 1 1 d G . .
H3QC H 1.5728 1.2640 1.1724 0.078 Uiso 1 1 calc R . .
C3Q4 C 1.4844(3) 1.2741(4) 1.0985(2) 0.060(3) Uani 1 1 d G . .
H3QD H 1.5195 1.2669 1.0718 0.072 Uiso 1 1 calc R . .
C3Q5 C 1.4014(4) 1.2863(4) 1.07771(19) 0.060(3) Uani 1 1 d G . .
H3QE H 1.3797 1.2875 1.0369 0.072 Uiso 1 1 calc R . .
C3Q6 C 1.3500(3) 1.2968(4) 1.1167(2) 0.049(2) Uani 1 1 d G . .
H3QF H 1.2933 1.3052 1.1025 0.059 Uiso 1 1 calc R . .
C4Q1 C 1.0478(4) 1.3525(3) 1.4336(3) 0.043(2) Uani 1 1 d G . .
C4Q2 C 0.9858(4) 1.2985(3) 1.4248(3) 0.059(3) Uani 1 1 d G . .
H4QA H 0.9810 1.2604 1.3937 0.071 Uiso 1 1 calc R . .
C4Q3 C 0.9310(4) 1.3003(4) 1.4614(3) 0.076(4) Uani 1 1 d G . .
H4QB H 0.8887 1.2633 1.4554 0.091 Uiso 1 1 calc R . .
C4Q4 C 0.9380(5) 1.3560(5) 1.5070(3) 0.092(5) Uani 1 1 d G . .
H4QC H 0.9005 1.3572 1.5320 0.110 Uiso 1 1 calc R . .
C4Q5 C 1.0000(6) 1.4100(4) 1.5158(3) 0.097(5) Uani 1 1 d G . .
H4QD H 1.0048 1.4481 1.5469 0.116 Uiso 1 1 calc R . .
C4Q6 C 1.0548(5) 1.4083(3) 1.4792(3) 0.077(4) Uani 1 1 d G . .
H4QE H 1.0971 1.4452 1.4852 0.092 Uiso 1 1 calc R . .
C5Q1 C 1.1766(4) 1.4274(3) 1.3986(3) 0.047(2) Uani 1 1 d G . .
C5Q2 C 1.2568(4) 1.4369(3) 1.4347(3) 0.058(3) Uani 1 1 d G . .
H5QA H 1.2822 1.3985 1.4506 0.070 Uiso 1 1 calc R . .
C5Q3 C 1.3000(4) 1.5027(4) 1.4476(3) 0.077(4) Uani 1 1 d G . .
H5QB H 1.3548 1.5092 1.4723 0.093 Uiso 1 1 calc R . .
C5Q4 C 1.2629(6) 1.5589(3) 1.4244(4) 0.087(4) Uani 1 1 d G . .
H5QC H 1.2924 1.6038 1.4332 0.104 Uiso 1 1 calc R . .
C5Q5 C 1.1826(6) 1.5494(3) 1.3883(4) 0.087(4) Uani 1 1 d G . .
H5QD H 1.1573 1.5878 1.3724 0.105 Uiso 1 1 calc R . .
C5Q6 C 1.1395(4) 1.4836(4) 1.3754(3) 0.065(3) Uani 1 1 d G . .
H5QE H 1.0847 1.4771 1.3507 0.078 Uiso 1 1 calc R . .
C1R C 0.8368(5) 1.2444(5) 1.3008(4) 0.039(2) Uani 1 1 d . B .
C2R C 0.8870(5) 1.2412(5) 1.2606(4) 0.037(2) Uani 1 1 d . . .
C3R C 0.9134(5) 1.1755(5) 1.2455(4) 0.0354(19) Uani 1 1 d . B .
H3RA H 0.9482 1.1709 1.2185 0.043 Uiso 1 1 calc R . .
C4R C 0.8930(5) 1.1177(5) 1.2667(4) 0.0354(19) Uani 1 1 d . . .
C5R C 0.8409(5) 1.1248(5) 1.3062(3) 0.037(2) Uani 1 1 d . B .
C6R C 0.8137(5) 1.1890(5) 1.3230(4) 0.040(2) Uani 1 1 d . . .
H6RA H 0.7790 1.1939 1.3501 0.048 Uiso 1 1 calc R B .
C7R C 0.9243(5) 1.0448(4) 1.2490(4) 0.0338(19) Uani 1 1 d . B .
H7RA H 0.9261 1.0175 1.2821 0.041 Uiso 1 1 calc R . .
C8R C 0.8629(5) 1.0040(5) 1.1931(4) 0.039(2) Uani 1 1 d . . .
H8RA H 0.8541 1.0337 1.1617 0.047 Uiso 1 1 calc R B .
H8RB H 0.8884 0.9616 1.1790 0.047 Uiso 1 1 calc R . .
C9R C 0.7779(5) 0.9821(6) 1.2039(4) 0.049(2) Uani 1 1 d . B .
H9RA H 0.7867 0.9550 1.2372 0.058 Uiso 1 1 calc R . .
H9RB H 0.7504 1.0245 1.2152 0.058 Uiso 1 1 calc R . .
C1R1 C 0.7211(3) 0.9376(3) 1.1493(2) 0.048(2) Uani 1 1 d G . .
C1R2 C 0.6680(4) 0.9702(3) 1.1083(3) 0.059(3) Uani 1 1 d G B .
H1RA H 0.6686 1.0198 1.1136 0.070 Uiso 1 1 calc R . .
C1R3 C 0.6140(4) 0.9301(4) 1.0595(3) 0.065(3) Uani 1 1 d G B .
H1RB H 0.5777 0.9524 1.0315 0.078 Uiso 1 1 calc R . .
C1R4 C 0.6132(4) 0.8575(4) 1.0517(3) 0.079(4) Uani 1 1 d G B .
H1RC H 0.5763 0.8301 1.0184 0.095 Uiso 1 1 calc R . .
C1R5 C 0.6663(5) 0.8249(3) 1.0927(3) 0.072(3) Uani 1 1 d G B .
H1RD H 0.6657 0.7753 1.0874 0.087 Uiso 1 1 calc R . .
C1R6 C 0.7203(4) 0.8650(3) 1.1415(3) 0.064(3) Uani 1 1 d G B .
H1RE H 0.7566 0.8427 1.1695 0.077 Uiso 1 1 calc R . .
C10R C 0.7326(6) 1.3266(5) 1.3039(5) 0.049(2) Uani 1 1 d . . .
C11R C 0.7198(6) 1.3918(6) 1.3394(5) 0.056(3) Uani 1 1 d . . .
C12R C 0.7821(7) 1.4379(5) 1.3876(4) 0.056(3) Uani 1 1 d . . .
H12A H 0.8395 1.4321 1.4025 0.067 Uiso 1 1 calc R . .
C13R C 0.7329(11) 1.4940(9) 1.4062(7) 0.108(6) Uani 1 1 d . . .
H13A H 0.7562 1.5306 1.4380 0.129 Uiso 1 1 calc R . .
C14R C 0.6527(9) 1.4909(8) 1.3757(8) 0.104(5) Uani 1 1 d . . .
H14A H 0.6170 1.5268 1.3825 0.125 Uiso 1 1 calc R . .
S1R S 0.6213(2) 1.4211(2) 1.3262(2) 0.1059(14) Uani 1 1 d . . .
C15R C 0.7404(5) 1.0470(5) 1.3282(4) 0.042(2) Uani 1 1 d . . .
C16R C 0.7312(6) 0.9819(6) 1.3502(4) 0.051(2) Uani 1 1 d . . .
C17R C 0.6502(8) 0.9507(7) 1.3482(5) 0.072(3) Uani 1 1 d . . .
H17A H 0.5985 0.9700 1.3355 0.087 Uiso 1 1 calc R . .
C18R C 0.6624(8) 0.8831(9) 1.3695(7) 0.096(5) Uani 1 1 d . . .
H18A H 0.6177 0.8525 1.3727 0.115 Uiso 1 1 calc R . .
C19R C 0.7445(10) 0.8685(7) 1.3844(6) 0.085(4) Uani 1 1 d . . .
H19A H 0.7620 0.8266 1.3984 0.102 Uiso 1 1 calc R . .
S2R S 0.8118(2) 0.93279(18) 1.37514(15) 0.0740(8) Uani 1 1 d . . .
C1S C 1.1747(5) 1.0552(4) 1.2261(4) 0.0339(19) Uani 1 1 d . B .
C2S C 1.1099(5) 1.0404(4) 1.1758(4) 0.0333(18) Uani 1 1 d . . .
C3S C 1.0301(5) 1.0415(4) 1.1841(3) 0.0321(18) Uani 1 1 d . B .
H3SA H 0.9848 1.0340 1.1502 0.038 Uiso 1 1 calc R . .
C4S C 1.0121(5) 1.0529(4) 1.2396(4) 0.0338(19) Uani 1 1 d . . .
C5S C 1.0810(5) 1.0687(4) 1.2876(3) 0.0310(18) Uani 1 1 d . B .
C6S C 1.1617(5) 1.0703(4) 1.2814(3) 0.0320(18) Uani 1 1 d . . .
H6SA H 1.2074 1.0816 1.3149 0.038 Uiso 1 1 calc R B .
C7S C 1.1265(5) 1.0215(4) 1.1145(3) 0.0324(18) Uani 1 1 d . D .
H7SA H 1.1784 0.9961 1.1199 0.039 Uiso 1 1 calc R . .
C8S C 1.0577(5) 0.9715(5) 1.0715(4) 0.043(2) Uani 1 1 d . . .
H8SA H 1.0052 0.9951 1.0649 0.052 Uiso 1 1 calc R C 1
H8SB H 1.0729 0.9615 1.0331 0.052 Uiso 1 1 calc R C 1
C9S1 C 1.0424(7) 0.9022(6) 1.0925(5) 0.059(3) Uiso 0.40 1 d P D 1
H9SA H 1.0168 0.9125 1.1265 0.071 Uiso 0.40 1 calc PR D 1
H9SB H 1.0003 0.8727 1.0605 0.071 Uiso 0.40 1 calc PR D 1
C1S1 C 1.1114(16) 0.8604(15) 1.1101(13) 0.068(13) Uiso 0.40 1 d PG D 1
C1S2 C 1.142(2) 0.8604(17) 1.1702(12) 0.107(13) Uiso 0.40 1 d PG D 1
H1SA H 1.1135 0.8835 1.1975 0.128 Uiso 0.40 1 calc PR D 1
C1S3 C 1.213(2) 0.8266(19) 1.1905(11) 0.145(19) Uiso 0.40 1 d PG D 1
H1SB H 1.2331 0.8267 1.2316 0.174 Uiso 0.40 1 calc PR D 1
C1S4 C 1.2536(18) 0.7929(19) 1.1506(16) 0.139(17) Uiso 0.40 1 d PG D 1
H1SC H 1.3021 0.7698 1.1645 0.166 Uiso 0.40 1 calc PR D 1
C1S5 C 1.2235(19) 0.7928(17) 1.0905(15) 0.115(14) Uiso 0.40 1 d PG D 1
H1SD H 1.2515 0.7697 1.0632 0.138 Uiso 0.40 1 calc PR D 1
C1S6 C 1.152(2) 0.8266(16) 1.0702(10) 0.085(12) Uiso 0.40 1 d PG D 1
H1SE H 1.1319 0.8266 1.0291 0.102 Uiso 0.40 1 calc PR D 1
C9SA C 1.0424(7) 0.9022(6) 1.0925(5) 0.059(3) Uiso 0.60 1 d P D 2
H9SC H 1.0261 0.9117 1.1305 0.071 Uiso 0.60 1 calc PR D 2
H9SD H 0.9956 0.8739 1.0634 0.071 Uiso 0.60 1 calc PR D 2
C1SA C 1.1184(9) 0.8607(8) 1.1004(7) 0.065(9) Uiso 0.60 1 d PG D 2
C1SB C 1.1655(10) 0.8581(9) 1.1570(7) 0.100(8) Uiso 0.60 1 d PG D 2
H1SF H 1.1513 0.8839 1.1902 0.120 Uiso 0.60 1 calc PR D 2
C1SC C 1.2335(10) 0.8176(9) 1.1651(7) 0.127(10) Uiso 0.60 1 d PG D 2
H1SG H 1.2657 0.8158 1.2037 0.153 Uiso 0.60 1 calc PR D 2
C1SD C 1.2544(9) 0.7799(8) 1.1165(8) 0.124(10) Uiso 0.60 1 d PG D 2
H1SH H 1.3008 0.7523 1.1220 0.149 Uiso 0.60 1 calc PR D 2
C1SE C 1.2073(10) 0.7826(9) 1.0599(7) 0.099(8) Uiso 0.60 1 d PG D 2
H1SI H 1.2215 0.7568 1.0267 0.119 Uiso 0.60 1 calc PR D 2
C1SF C 1.1393(9) 0.8230(9) 1.0519(7) 0.080(7) Uiso 0.60 1 d PG D 2
H1SJ H 1.1071 0.8248 1.0132 0.096 Uiso 0.60 1 calc PR D 2
C2S1 C 1.4043(3) 1.0873(4) 1.2074(2) 0.040(2) Uani 1 1 d G . .
C2S2 C 1.3701(3) 1.0953(4) 1.1493(2) 0.050(2) Uani 1 1 d G . .
H2SA H 1.3122 1.1006 1.1366 0.061 Uiso 1 1 calc R . .
C2S3 C 1.4206(4) 1.0956(4) 1.1098(2) 0.057(3) Uani 1 1 d G . .
H2SB H 1.3972 1.1011 1.0701 0.068 Uiso 1 1 calc R . .
C2S4 C 1.5053(3) 1.0880(5) 1.1284(3) 0.066(3) Uani 1 1 d G . .
H2SC H 1.5399 1.0882 1.1014 0.079 Uiso 1 1 calc R . .
C2S5 C 1.5396(3) 1.0799(5) 1.1865(3) 0.077(4) Uani 1 1 d G . .
H2SD H 1.5975 1.0747 1.1992 0.092 Uiso 1 1 calc R . .
C2S6 C 1.4890(3) 1.0796(4) 1.2260(2) 0.057(3) Uani 1 1 d G . .
H2SE H 1.5124 1.0741 1.2657 0.068 Uiso 1 1 calc R . .
C3S1 C 1.3805(4) 1.0393(3) 1.3115(2) 0.041(2) Uani 1 1 d G . .
C3S2 C 1.4214(5) 1.0706(3) 1.3683(3) 0.062(3) Uani 1 1 d G . .
H3SB H 1.4228 1.1198 1.3794 0.074 Uiso 1 1 calc R . .
C3S3 C 1.4604(5) 1.0297(5) 1.4090(2) 0.084(4) Uani 1 1 d G . .
H3SC H 1.4883 1.0510 1.4478 0.101 Uiso 1 1 calc R . .
C3S4 C 1.4584(5) 0.9576(5) 1.3928(4) 0.085(4) Uani 1 1 d G . .
H3SD H 1.4850 0.9296 1.4206 0.102 Uiso 1 1 calc R . .
C3S5 C 1.4174(5) 0.9263(3) 1.3360(4) 0.086(4) Uani 1 1 d G . .
H3SE H 1.4161 0.8770 1.3250 0.103 Uiso 1 1 calc R . .
C3S6 C 1.3785(5) 0.9672(3) 1.2954(3) 0.069(3) Uani 1 1 d G . .
H3SF H 1.3505 0.9458 1.2566 0.083 Uiso 1 1 calc R . .
C4S1 C 1.0575(3) 1.1235(3) 1.4521(2) 0.040(2) Uani 1 1 d G . .
C4S2 C 0.9887(4) 1.0761(3) 1.4438(2) 0.061(3) Uani 1 1 d G . .
H4SA H 0.9738 1.0415 1.4096 0.073 Uiso 1 1 calc R . .
C4S3 C 0.9415(4) 1.0795(4) 1.4857(3) 0.077(4) Uani 1 1 d G . .
H4SB H 0.8944 1.0471 1.4800 0.092 Uiso 1 1 calc R . .
C4S4 C 0.9632(4) 1.1302(4) 1.5358(3) 0.075(4) Uani 1 1 d G . .
H4SC H 0.9309 1.1325 1.5644 0.090 Uiso 1 1 calc R . .
C4S5 C 1.0320(5) 1.1776(4) 1.5440(2) 0.072(3) Uani 1 1 d G . .
H4SD H 1.0468 1.2123 1.5783 0.087 Uiso 1 1 calc R . .
C4S6 C 1.0792(4) 1.1742(3) 1.5022(3) 0.061(3) Uani 1 1 d G . .
H4SE H 1.1262 1.2066 1.5078 0.073 Uiso 1 1 calc R . .
C5S1 C 1.1951(4) 1.0533(3) 1.4262(3) 0.045(2) Uani 1 1 d G . .
C5S2 C 1.1732(4) 0.9826(3) 1.4052(3) 0.063(3) Uani 1 1 d G . .
H5SA H 1.1231 0.9683 1.3760 0.076 Uiso 1 1 calc R . .
C5S3 C 1.2248(5) 0.9327(3) 1.4271(4) 0.094(5) Uani 1 1 d G . .
H5SB H 1.2099 0.8844 1.4127 0.112 Uiso 1 1 calc R . .
C5S4 C 1.2982(5) 0.9536(4) 1.4699(4) 0.089(4) Uani 1 1 d G . .
H5SC H 1.3334 0.9196 1.4848 0.107 Uiso 1 1 calc R . .
C5S5 C 1.3201(4) 1.0244(5) 1.4909(3) 0.098(5) Uani 1 1 d G . .
H5SD H 1.3702 1.0387 1.5202 0.118 Uiso 1 1 calc R . .
C5S6 C 1.2685(4) 1.0743(3) 1.4690(3) 0.073(4) Uani 1 1 d G . .
H5SE H 1.2835 1.1226 1.4834 0.088 Uiso 1 1 calc R . .
C1T C 1.1869(5) 1.0786(5) 1.0424(3) 0.035(2) Uani 1 1 d . D .
C2T C 1.1430(5) 1.0839(5) 1.0866(4) 0.037(2) Uani 1 1 d . . .
C3T C 1.1139(5) 1.1507(4) 1.1004(3) 0.0350(19) Uani 1 1 d . D .
H3TA H 1.0834 1.1566 1.1301 0.042 Uiso 1 1 calc R . .
C4T C 1.1268(5) 1.2070(5) 1.0738(3) 0.0346(19) Uani 1 1 d . . .
C5T C 1.1704(5) 1.1968(5) 1.0288(4) 0.039(2) Uani 1 1 d . D .
C6T C 1.2007(5) 1.1337(5) 1.0131(4) 0.040(2) Uani 1 1 d . . .
H6TA H 1.2305 1.1280 0.9830 0.048 Uiso 1 1 calc R D .
C7T C 1.0960(5) 1.2787(5) 1.0890(3) 0.040(2) Uani 1 1 d D D .
H7TA H 1.1408 1.3140 1.0869 0.048 Uiso 1 1 calc R E 1
C8T1 C 1.0189(6) 1.2903(5) 1.0428(5) 0.064(3) Uiso 0.50 1 d PD D 1
H8TA H 0.9681 1.2685 1.0505 0.077 Uiso 0.50 1 calc PR D 1
H8TB H 1.0234 1.2701 1.0027 0.077 Uiso 0.50 1 calc PR D 1
C9T1 C 1.0160(19) 1.3737(9) 1.0486(12) 0.075(7) Uiso 0.50 1 d PD D 1
H9TA H 1.0725 1.3958 1.0528 0.090 Uiso 0.50 1 calc PR D 1
H9TB H 0.9968 1.3916 1.0843 0.090 Uiso 0.50 1 calc PR D 1
C1T1 C 0.9502(12) 1.3950(11) 0.9882(9) 0.074(7) Uiso 0.50 1 d PG D 1
C1T2 C 0.8868(13) 1.4348(11) 1.0006(8) 0.101(9) Uiso 0.50 1 d PG D 1
H1TA H 0.8858 1.4508 1.0404 0.121 Uiso 0.50 1 calc PR D 1
C1T3 C 0.8247(13) 1.4512(13) 0.9549(12) 0.131(13) Uiso 0.50 1 d PG D 1
H1TB H 0.7814 1.4784 0.9634 0.157 Uiso 0.50 1 calc PR D 1
C1T4 C 0.8261(16) 1.4278(15) 0.8966(10) 0.146(15) Uiso 0.50 1 d PG D 1
H1TC H 0.7837 1.4390 0.8654 0.176 Uiso 0.50 1 calc PR D 1
C1T5 C 0.890(2) 1.3879(16) 0.8842(8) 0.18(2) Uiso 0.50 1 d PG D 1
H1TD H 0.8905 1.3719 0.8444 0.214 Uiso 0.50 1 calc PR D 1
C1T6 C 0.9516(16) 1.3715(14) 0.9299(11) 0.169(19) Uiso 0.50 1 d PG D 1
H1TE H 0.9950 1.3443 0.9214 0.203 Uiso 0.50 1 calc PR D 1
C8TA C 1.0189(6) 1.2903(5) 1.0428(5) 0.064(3) Uiso 0.50 1 d PD D 2
H8TC H 1.0318 1.2739 1.0044 0.077 Uiso 0.50 1 calc PR D 2
H8TD H 0.9750 1.2561 1.0465 0.077 Uiso 0.50 1 calc PR D 2
C9TA C 0.9772(17) 1.3549(11) 1.0347(12) 0.071(7) Uiso 0.50 1 d PD D 2
H9TC H 0.9185 1.3441 1.0123 0.085 Uiso 0.50 1 calc PR D 2
H9TD H 0.9787 1.3836 1.0732 0.085 Uiso 0.50 1 calc PR D 2
C1TA C 1.0229(14) 1.3899(12) 1.0027(11) 0.097(9) Uiso 0.50 1 d PG D 2
C1TB C 1.0848(15) 1.4419(12) 1.0325(8) 0.104(10) Uiso 0.50 1 d PG D 2
H1TF H 1.0992 1.4507 1.0744 0.125 Uiso 0.50 1 calc PR D 2
C1TC C 1.1255(14) 1.4811(12) 1.0009(12) 0.149(15) Uiso 0.50 1 d PG D 2
H1TG H 1.1677 1.5167 1.0213 0.179 Uiso 0.50 1 calc PR D 2
C1TD C 1.1043(17) 1.4682(14) 0.9396(12) 0.148(15) Uiso 0.50 1 d PG D 2
H1TH H 1.1321 1.4950 0.9180 0.177 Uiso 0.50 1 calc PR D 2
C1TE C 1.0424(18) 1.4162(15) 0.9098(8) 0.135(13) Uiso 0.50 1 d PG D 2
H1TI H 1.0279 1.4074 0.8679 0.162 Uiso 0.50 1 calc PR D 2
C1TF C 1.0017(15) 1.3770(12) 0.9414(11) 0.144(15) Uiso 0.50 1 d PG D 2
H1TJ H 0.9594 1.3414 0.9211 0.173 Uiso 0.50 1 calc PR D 2
C10T C 1.2004(5) 0.9739(5) 0.9806(4) 0.043(2) Uani 1 1 d . . .
C11T C 1.2567(6) 0.9182(5) 0.9757(4) 0.049(2) Uani 1 1 d . . .
C12T C 1.3371(6) 0.9114(5) 1.0181(5) 0.050(2) Uani 1 1 d . . .
H12C H 1.3623 0.9407 1.0543 0.060 Uiso 1 1 calc R . .
C13T C 1.3682(8) 0.8479(7) 0.9900(6) 0.081(4) Uani 1 1 d . . .
H13C H 1.4198 0.8308 1.0071 0.098 Uiso 1 1 calc R . .
C14T C 1.3171(7) 0.8155(7) 0.9377(6) 0.084(4) Uani 1 1 d . . .
H14C H 1.3302 0.7740 0.9161 0.100 Uiso 1 1 calc R . .
S1T S 1.2304(2) 0.85479(19) 0.91515(15) 0.0824(10) Uani 1 1 d . . .
C15T C 1.1644(6) 1.2558(5) 0.9460(5) 0.054(2) Uiso 1 1 d . . .
C16Y C 1.2012(7) 1.3202(5) 0.9309(4) 0.075(3) Uiso 0.50 1 d PD F 1
C17Y C 1.2649(11) 1.3709(9) 0.9666(7) 0.038(6) Uiso 0.50 1 d PD F 1
H17C H 1.2949 1.3707 1.0061 0.046 Uiso 0.50 1 calc PR F 1
C18Y C 1.2737(16) 1.4238(10) 0.9284(10) 0.089(14) Uiso 0.50 1 d PD F 1
H18D H 1.3129 1.4634 0.9415 0.106 Uiso 0.50 1 calc PR F 1
C19Y C 1.2229(18) 1.4121(11) 0.8744(10) 0.111(11) Uiso 0.50 1 d PD F 1
H19C H 1.2218 1.4439 0.8470 0.133 Uiso 0.50 1 calc PR F 1
S2Y S 1.1608(7) 1.3371(6) 0.8583(4) 0.121(3) Uiso 0.50 1 d PD F 1
C16Z C 1.2012(7) 1.3202(5) 0.9309(4) 0.075(3) Uiso 0.50 1 d PD F 2
C17Z C 1.2486(13) 1.3790(9) 0.9703(8) 0.043(7) Uiso 0.50 1 d PD F 2
H17E H 1.2544 1.3897 1.0117 0.052 Uiso 0.50 1 calc PR F 2
C18Z C 1.2863(19) 1.4189(13) 0.9334(12) 0.16(3) Uiso 0.50 1 d PD F 2
H18C H 1.3215 1.4606 0.9492 0.197 Uiso 0.50 1 calc PR F 2
C19Z C 1.2675(16) 1.3923(11) 0.8758(9) 0.095(9) Uiso 0.50 1 d PD F 2
H19D H 1.2881 1.4133 0.8474 0.114 Uiso 0.50 1 calc PR F 2
S2Z S 1.2026(5) 1.3166(4) 0.8581(3) 0.088(2) Uiso 0.50 1 d PD F 2
C400 C 1.3544(15) 1.7043(14) 1.5426(15) 0.242(15) Uiso 1 1 d D . .
H40A H 1.3291 1.6660 1.5581 0.290 Uiso 1 1 calc R . .
H40B H 1.3643 1.6841 1.5041 0.290 Uiso 1 1 calc R . .
C401 C 1.4342(13) 1.7278(11) 1.5823(7) 0.140(7) Uiso 1 1 d D . .
H40C H 1.4631 1.7588 1.5621 0.167 Uiso 1 1 calc R . .
H40D H 1.4662 1.6859 1.5857 0.167 Uiso 1 1 calc R . .
Cl40 Cl 1.2817(7) 1.7665(5) 1.5301(5) 0.233(4) Uiso 1 1 d D . .
Cl41 Cl 1.4454(4) 1.7714(3) 1.6542(3) 0.1362(17) Uiso 1 1 d D . .
C500 C 1.352(2) 1.7042(17) 1.3474(12) 0.088(10) Uiso 0.40 1 d PD G 1
H50A H 1.3227 1.6574 1.3423 0.106 Uiso 0.40 1 calc PR G 1
H50B H 1.4028 1.7068 1.3800 0.106 Uiso 0.40 1 calc PR G 1
C501 C 1.297(2) 1.7590(19) 1.363(2) 0.120(14) Uiso 0.40 1 d PD G 1
H50C H 1.2787 1.7822 1.3280 0.144 Uiso 0.40 1 calc PR G 1
H50D H 1.3323 1.7947 1.3944 0.144 Uiso 0.40 1 calc PR G 1
Cl50 Cl 1.3816(10) 1.7150(8) 1.2825(7) 0.152(5) Uiso 0.40 1 d PD G 1
Cl51 Cl 1.2101(12) 1.7370(10) 1.3865(9) 0.181(6) Uiso 0.40 1 d PD G 1
C600 C 1.014(3) 1.736(2) 1.2581(13) 0.105(14) Uiso 0.35 1 d PD H 2
H60A H 1.0531 1.7172 1.2343 0.126 Uiso 0.35 1 calc PR H 2
H60B H 0.9661 1.7008 1.2500 0.126 Uiso 0.35 1 calc PR H 2
C601 C 0.985(3) 1.8010(16) 1.2385(16) 0.109(14) Uiso 0.35 1 d PD H 2
H60C H 0.9287 1.7889 1.2122 0.131 Uiso 0.35 1 calc PR H 2
H60D H 1.0215 1.8151 1.2136 0.131 Uiso 0.35 1 calc PR H 2
Cl60 Cl 1.0648(15) 1.7448(13) 1.3324(10) 0.199(8) Uiso 0.35 1 d PD H 2
Cl61 Cl 0.9784(11) 1.8745(9) 1.2873(8) 0.149(6) Uiso 0.35 1 d PD H 2
C700 C 1.562(4) 1.818(2) 1.210(3) 0.13(3) Uiso 0.25 1 d PD I 3
H70A H 1.6214 1.8212 1.2318 0.156 Uiso 0.25 1 calc PR I 3
H70B H 1.5566 1.7918 1.1698 0.156 Uiso 0.25 1 calc PR I 3
C701 C 1.532(2) 1.889(2) 1.2067(17) 0.070(12) Uiso 0.25 1 d PD I 3
H70C H 1.5761 1.9205 1.1988 0.084 Uiso 0.25 1 calc PR I 3
H70D H 1.5221 1.9090 1.2453 0.084 Uiso 0.25 1 calc PR I 3
Cl70 Cl 1.4979(18) 1.7794(15) 1.2469(13) 0.172(10) Uiso 0.25 1 d PD I 3
Cl71 Cl 1.4417(11) 1.8879(10) 1.1523(8) 0.113(5) Uiso 0.25 1 d PD I 3
O100 O 1.3982(7) 1.5025(6) 1.0924(5) 0.112(3) Uiso 1 1 d . . .
C800 C 1.708(2) 1.691(4) 1.265(3) 0.14(3) Uiso 0.25 1 d PD . .
H80C H 1.6747 1.7321 1.2596 0.172 Uiso 0.25 1 calc PR . .
H80D H 1.7007 1.6606 1.2260 0.172 Uiso 0.25 1 calc PR . .
C801 C 1.688(2) 1.652(5) 1.310(4) 0.15(3) Uiso 0.25 1 d PD . .
H80A H 1.7113 1.6790 1.3501 0.183 Uiso 0.25 1 calc PR . .
H80B H 1.7130 1.6063 1.3084 0.183 Uiso 0.25 1 calc PR . .
Cl80 Cl 1.8117(11) 1.7146(10) 1.2992(8) 0.112(5) Uiso 0.25 1 d PD . .
Cl81 Cl 1.5795(18) 1.6368(15) 1.2996(13) 0.173(9) Uiso 0.25 1 d PD . .
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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
Cl3 Hg1 Cl2 120.60(14) . . ?
Cl3 Hg1 Cl4 118.70(12) . . ?
Cl2 Hg1 Cl4 118.30(13) . . ?
Cl3 Hg1 Cl1 98.52(10) . . ?
Cl2 Hg1 Cl1 98.41(14) . . ?
Cl4 Hg1 Cl1 88.33(8) . . ?
P4 Ag1 P1 128.58(8) . . ?
P4 Ag1 Cl1 118.32(8) . . ?
P1 Ag1 Cl1 112.40(9) . . ?
P2 Ag2 P3 127.04(8) . . ?
P2 Ag2 Cl1 119.20(8) . . ?
P3 Ag2 Cl1 112.78(9) . . ?
Ag2 Cl1 Ag1 97.93(8) . . ?
Ag2 Cl1 Hg1 165.16(10) . . ?
Ag1 Cl1 Hg1 96.70(7) . . ?
O2Q P1 C5Q1 103.2(3) . . ?
O2Q P1 C4Q1 97.4(3) . . ?
C5Q1 P1 C4Q1 104.9(3) . . ?
O2Q P1 Ag1 117.8(2) . . ?
C5Q1 P1 Ag1 122.5(2) . . ?
C4Q1 P1 Ag1 107.6(3) . . ?
O1Q P2 C2Q1 105.1(3) . . ?
O1Q P2 C3Q1 98.5(3) . . ?
C2Q1 P2 C3Q1 102.9(3) . . ?
O1Q P2 Ag2 117.5(3) . . ?
C2Q1 P2 Ag2 117.4(2) . . ?
C3Q1 P2 Ag2 112.9(2) . . ?
O1S P3 C3S1 104.8(3) . . ?
O1S P3 C2S1 98.8(3) . . ?
C3S1 P3 C2S1 104.7(3) . . ?
O1S P3 Ag2 115.7(2) . . ?
C3S1 P3 Ag2 121.1(2) . . ?
C2S1 P3 Ag2 108.9(2) . . ?
O2S P4 C4S1 98.4(3) . . ?
O2S P4 C5S1 103.3(3) . . ?
C4S1 P4 C5S1 103.6(3) . . ?
O2S P4 Ag1 118.3(3) . . ?
C4S1 P4 Ag1 111.8(2) . . ?
C5S1 P4 Ag1 118.6(2) . . ?
C1Q O1Q P2 124.8(5) . . ?
C5Q O2Q P1 125.8(5) . . ?
C10R O1R C1R 118.0(7) . . ?
C15R O3R C5R 119.0(7) . . ?
C1S O1S P3 124.0(5) . . ?
C5S O2S P4 123.5(5) . . ?
C10T O1T C1T 119.1(6) . . ?
C15T O3T C5T 118.8(7) . . ?
C2Q C1Q C6Q 122.9(8) . . ?
C2Q C1Q O1Q 116.3(7) . . ?
C6Q C1Q O1Q 120.8(7) . . ?
C3Q C2Q C1Q 116.3(7) . . ?
C3Q C2Q C7T 123.6(7) . . ?
C1Q C2Q C7T 120.1(8) . . ?
C2Q C3Q C4Q 124.4(7) . . ?
C5Q C4Q C3Q 116.0(7) . . ?
C5Q C4Q C7Q 119.9(7) . . ?
C3Q C4Q C7Q 124.0(7) . . ?
C4Q C5Q C6Q 123.2(7) . . ?
C4Q C5Q O2Q 115.1(7) . . ?
C6Q C5Q O2Q 121.6(7) . . ?
C5Q C6Q C1Q 117.2(7) . . ?
C4Q C7Q C2R 112.8(7) . . ?
C4Q C7Q C8Q 114.5(7) . . ?
C2R C7Q C8Q 109.3(7) . . ?
C9Q1 C8Q C7Q 113.8(9) . . ?
C8Q C9Q1 C1Q1 120.5(12) . . ?
C1Q2 C1Q1 C1Q6 120.0 . . ?
C1Q2 C1Q1 C9Q1 123.5(14) . . ?
C1Q6 C1Q1 C9Q1 116.4(14) . . ?
C1Q3 C1Q2 C1Q1 120.0 . . ?
C1Q2 C1Q3 C1Q4 120.0 . . ?
C1Q5 C1Q4 C1Q3 120.0 . . ?
C1Q4 C1Q5 C1Q6 120.0 . . ?
C1Q5 C1Q6 C1Q1 120.0 . . ?
C1QB C1QA C1QF 120.0 . . ?
C1QC C1QB C1QA 120.0 . . ?
C1QD C1QC C1QB 120.0 . . ?
C1QC C1QD C1QE 120.0 . . ?
C1QD C1QE C1QF 120.0 . . ?
C1QE C1QF C1QA 120.0 . . ?
C2Q2 C2Q1 C2Q6 120.0 . . ?
C2Q2 C2Q1 P2 121.0(4) . . ?
C2Q6 C2Q1 P2 118.8(4) . . ?
C2Q1 C2Q2 C2Q3 120.0 . . ?
C2Q2 C2Q3 C2Q4 120.0 . . ?
C2Q3 C2Q4 C2Q5 120.0 . . ?
C2Q6 C2Q5 C2Q4 120.0 . . ?
C2Q5 C2Q6 C2Q1 120.0 . . ?
C3Q2 C3Q1 C3Q6 120.0 . . ?
C3Q2 C3Q1 P2 117.2(3) . . ?
C3Q6 C3Q1 P2 122.8(3) . . ?
C3Q1 C3Q2 C3Q3 120.0 . . ?
C3Q4 C3Q3 C3Q2 120.0 . . ?
C3Q5 C3Q4 C3Q3 120.0 . . ?
C3Q6 C3Q5 C3Q4 120.0 . . ?
C3Q5 C3Q6 C3Q1 120.0 . . ?
C4Q2 C4Q1 C4Q6 120.0 . . ?
C4Q2 C4Q1 P1 116.5(4) . . ?
C4Q6 C4Q1 P1 123.4(4) . . ?
C4Q1 C4Q2 C4Q3 120.0 . . ?
C4Q4 C4Q3 C4Q2 120.0 . . ?
C4Q3 C4Q4 C4Q5 120.0 . . ?
C4Q6 C4Q5 C4Q4 120.0 . . ?
C4Q5 C4Q6 C4Q1 120.0 . . ?
C5Q2 C5Q1 C5Q6 120.0 . . ?
C5Q2 C5Q1 P1 119.0(4) . . ?
C5Q6 C5Q1 P1 120.9(4) . . ?
C5Q3 C5Q2 C5Q1 120.0 . . ?
C5Q2 C5Q3 C5Q4 120.0 . . ?
C5Q5 C5Q4 C5Q3 120.0 . . ?
C5Q4 C5Q5 C5Q6 120.0 . . ?
C5Q5 C5Q6 C5Q1 120.0 . . ?
C6R C1R C2R 123.8(8) . . ?
C6R C1R O1R 118.7(7) . . ?
C2R C1R O1R 117.4(8) . . ?
C3R C2R C1R 114.9(8) . . ?
C3R C2R C7Q 123.9(7) . . ?
C1R C2R C7Q 121.2(8) . . ?
C4R C3R C2R 124.2(8) . . ?
C3R C4R C5R 117.5(8) . . ?
C3R C4R C7R 122.7(7) . . ?
C5R C4R C7R 119.7(8) . . ?
C6R C5R O3R 121.0(7) . . ?
C6R C5R C4R 120.5(9) . . ?
O3R C5R C4R 118.4(8) . . ?
C1R C6R C5R 119.1(8) . . ?
C4S C7R C8R 111.2(6) . . ?
C4S C7R C4R 110.7(7) . . ?
C8R C7R C4R 110.5(7) . . ?
C9R C8R C7R 113.2(7) . . ?
C1R1 C9R C8R 111.9(7) . . ?
C1R2 C1R1 C1R6 120.0 . . ?
C1R2 C1R1 C9R 119.5(6) . . ?
C1R6 C1R1 C9R 120.5(6) . . ?
C1R3 C1R2 C1R1 120.0 . . ?
C1R2 C1R3 C1R4 120.0 . . ?
C1R5 C1R4 C1R3 120.0 . . ?
C1R4 C1R5 C1R6 120.0 . . ?
C1R5 C1R6 C1R1 120.0 . . ?
O2R C10R O1R 123.9(8) . . ?
O2R C10R C11R 127.5(9) . . ?
O1R C10R C11R 108.6(8) . . ?
C10R C11R C12R 128.3(9) . . ?
C10R C11R S1R 117.9(8) . . ?
C12R C11R S1R 113.8(7) . . ?
C13R C12R C11R 102.9(10) . . ?
C14R C13R C12R 116.3(12) . . ?
C13R C14R S1R 115.1(10) . . ?
C14R S1R C11R 91.7(6) . . ?
O4R C15R O3R 123.3(9) . . ?
O4R C15R C16R 124.7(9) . . ?
O3R C15R C16R 111.9(8) . . ?
C17R C16R C15R 120.8(10) . . ?
C17R C16R S2R 114.5(9) . . ?
C15R C16R S2R 124.6(7) . . ?
C16R C17R C18R 107.1(11) . . ?
C19R C18R C17R 113.6(12) . . ?
C18R C19R S2R 113.5(11) . . ?
C19R S2R C16R 91.4(7) . . ?
C6S C1S C2S 122.8(7) . . ?
C6S C1S O1S 122.0(7) . . ?
C2S C1S O1S 115.1(7) . . ?
C3S C2S C1S 116.5(7) . . ?
C3S C2S C7S 121.9(7) . . ?
C1S C2S C7S 121.5(7) . . ?
C2S C3S C4S 123.8(7) . . ?
C5S C4S C3S 115.5(7) . . ?
C5S C4S C7R 120.8(7) . . ?
C3S C4S C7R 123.5(7) . . ?
C6S C5S C4S 122.7(7) . . ?
C6S C5S O2S 122.4(7) . . ?
C4S C5S O2S 114.9(7) . . ?
C1S C6S C5S 118.5(7) . . ?
C2T C7S C2S 113.8(6) . . ?
C2T C7S C8S 109.5(7) . . ?
C2S C7S C8S 113.4(7) . . ?
C9S1 C8S C7S 114.1(8) . . ?
C1S1 C9S1 C8S 119.6(15) . . ?
C1S2 C1S1 C1S6 120.0 . . ?
C1S2 C1S1 C9S1 117(2) . . ?
C1S6 C1S1 C9S1 123(2) . . ?
C1S3 C1S2 C1S1 120.0 . . ?
C1S2 C1S3 C1S4 120.0 . . ?
C1S3 C1S4 C1S5 120.0 . . ?
C1S6 C1S5 C1S4 120.0 . . ?
C1S5 C1S6 C1S1 120.0 . . ?
C1SB C1SA C1SF 120.0 . . ?
C1SC C1SB C1SA 120.0 . . ?
C1SD C1SC C1SB 120.0 . . ?
C1SC C1SD C1SE 120.0 . . ?
C1SD C1SE C1SF 120.0 . . ?
C1SE C1SF C1SA 120.0 . . ?
C2S2 C2S1 C2S6 120.0 . . ?
C2S2 C2S1 P3 118.4(3) . . ?
C2S6 C2S1 P3 121.3(3) . . ?
C2S1 C2S2 C2S3 120.0 . . ?
C2S4 C2S3 C2S2 120.0 . . ?
C2S5 C2S4 C2S3 120.0 . . ?
C2S4 C2S5 C2S6 120.0 . . ?
C2S5 C2S6 C2S1 120.0 . . ?
C3S2 C3S1 C3S6 120.0 . . ?
C3S2 C3S1 P3 118.6(4) . . ?
C3S6 C3S1 P3 121.2(4) . . ?
C3S3 C3S2 C3S1 120.0 . . ?
C3S2 C3S3 C3S4 120.0 . . ?
C3S3 C3S4 C3S5 120.0 . . ?
C3S6 C3S5 C3S4 120.0 . . ?
C3S5 C3S6 C3S1 120.0 . . ?
C4S2 C4S1 C4S6 120.0 . . ?
C4S2 C4S1 P4 123.6(3) . . ?
C4S6 C4S1 P4 116.2(3) . . ?
C4S3 C4S2 C4S1 120.0 . . ?
C4S2 C4S3 C4S4 120.0 . . ?
C4S5 C4S4 C4S3 120.0 . . ?
C4S6 C4S5 C4S4 120.0 . . ?
C4S5 C4S6 C4S1 120.0 . . ?
C5S2 C5S1 C5S6 120.0 . . ?
C5S2 C5S1 P4 121.9(4) . . ?
C5S6 C5S1 P4 118.0(4) . . ?
C5S1 C5S2 C5S3 120.0 . . ?
C5S4 C5S3 C5S2 120.0 . . ?
C5S5 C5S4 C5S3 120.0 . . ?
C5S4 C5S5 C5S6 120.0 . . ?
C5S5 C5S6 C5S1 120.0 . . ?
C6T C1T O1T 117.9(7) . . ?
C6T C1T C2T 123.2(8) . . ?
O1T C1T C2T 118.4(8) . . ?
C1T C2T C3T 115.1(8) . . ?
C1T C2T C7S 120.8(8) . . ?
C3T C2T C7S 124.1(7) . . ?
C4T C3T C2T 124.2(7) . . ?
C3T C4T C5T 117.1(8) . . ?
C3T C4T C7T 124.1(7) . . ?
C5T C4T C7T 118.7(8) . . ?
C6T C5T O3T 120.5(7) . . ?
C6T C5T C4T 122.0(8) . . ?
O3T C5T C4T 117.1(8) . . ?
C5T C6T C1T 118.4(7) . . ?
C8T1 C7T C4T 111.1(7) . . ?
C8T1 C7T C2Q 112.8(8) . . ?
C4T C7T C2Q 113.2(7) . . ?
C7T C8T1 C9T1 105.2(13) . . ?
C8T1 C9T1 C1T1 110.1(17) . . ?
C1T2 C1T1 C1T6 120.0 . . ?
C1T2 C1T1 C9T1 114.1(16) . . ?
C1T6 C1T1 C9T1 125.7(16) . . ?
C1T1 C1T2 C1T3 120.0 . . ?
C1T2 C1T3 C1T4 120.0 . . ?
C1T5 C1T4 C1T3 120.0 . . ?
C1T6 C1T5 C1T4 120.0 . . ?
C1T5 C1T6 C1T1 120.0 . . ?
C1TB C1TA C1TF 120.0 . . ?
C1TB C1TA C9TA 120(2) . . ?
C1TF C1TA C9TA 120(2) . . ?
C1TC C1TB C1TA 120.0 . . ?
C1TB C1TC C1TD 120.0 . . ?
C1TE C1TD C1TC 120.0 . . ?
C1TF C1TE C1TD 120.0 . . ?
C1TE C1TF C1TA 120.0 . . ?
O2T C10T O1T 124.2(8) . . ?
O2T C10T C11T 124.9(8) . . ?
O1T C10T C11T 110.9(8) . . ?
C10T C11T C12T 126.6(8) . . ?
C10T C11T S1T 117.9(7) . . ?
C12T C11T S1T 115.5(7) . . ?
C13T C12T C11T 103.2(9) . . ?
C14T C13T C12T 115.2(11) . . ?
C13T C14T S1T 114.6(9) . . ?
C14T S1T C11T 91.5(6) . . ?
O4T C15T O3T 124.1(10) . . ?
O4T C15T C16Y 126.8(10) . . ?
O3T C15T C16Y 109.1(8) . . ?
C17Y C16Y C15T 129.4(10) . . ?
C17Y C16Y S2Y 114.8(9) . . ?
C15T C16Y S2Y 115.8(8) . . ?
C16Y C17Y C18Y 104.8(11) . . ?
C19Y C18Y C17Y 115.7(13) . . ?
C18Y C19Y S2Y 115.2(12) . . ?
C19Y S2Y C16Y 89.4(8) . . ?
C19Z C18Z C17Z 115.1(14) . . ?
C18Z C19Z S2Z 113.8(11) . . ?
C401 C400 Cl40 117(2) . . ?
C400 C401 Cl41 123(2) . . ?
C501 C500 Cl50 111(2) . . ?
C500 C501 Cl51 120(3) . . ?
C601 C600 Cl60 114(3) . . ?
C600 C601 Cl61 122(3) . . ?
C701 C700 Cl70 104(3) . . ?
C700 C701 Cl71 112(4) . . ?
C801 C800 Cl80 97(3) . . ?
C800 C801 Cl81 111(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 Cl3 2.390(3) . ?
Hg1 Cl2 2.397(4) . ?
Hg1 Cl4 2.455(3) . ?
Hg1 Cl1 2.820(2) . ?
Ag1 P4 2.429(2) . ?
Ag1 P1 2.440(2) . ?
Ag1 Cl1 2.557(2) . ?
Ag2 P2 2.402(3) . ?
Ag2 P3 2.410(2) . ?
Ag2 Cl1 2.526(2) . ?
P1 O2Q 1.636(6) . ?
P1 C5Q1 1.802(5) . ?
P1 C4Q1 1.815(5) . ?
P2 O1Q 1.628(6) . ?
P2 C2Q1 1.794(5) . ?
P2 C3Q1 1.817(4) . ?
P3 O1S 1.629(6) . ?
P3 C3S1 1.797(5) . ?
P3 C2S1 1.800(5) . ?
P4 O2S 1.634(6) . ?
P4 C4S1 1.802(4) . ?
P4 C5S1 1.813(5) . ?
O1Q C1Q 1.404(10) . ?
O2Q C5Q 1.396(9) . ?
O1R C10R 1.371(11) . ?
O1R C1R 1.432(10) . ?
O2R C10R 1.182(12) . ?
O3R C15R 1.368(10) . ?
O3R C5R 1.405(11) . ?
O4R C15R 1.216(11) . ?
O1S C1S 1.409(9) . ?
O2S C5S 1.410(9) . ?
O1T C10T 1.360(10) . ?
O1T C1T 1.391(10) . ?
O2T C10T 1.198(11) . ?
O3T C15T 1.370(12) . ?
O3T C5T 1.399(11) . ?
O4T C15T 1.186(12) . ?
C1Q C2Q 1.388(12) . ?
C1Q C6Q 1.401(12) . ?
C2Q C3Q 1.387(12) . ?
C2Q C7T 1.530(11) . ?
C3Q C4Q 1.403(11) . ?
C4Q C5Q 1.386(12) . ?
C4Q C7Q 1.508(11) . ?
C5Q C6Q 1.393(12) . ?
C7Q C2R 1.525(13) . ?
C7Q C8Q 1.548(12) . ?
C8Q C9Q1 1.533(16) . ?
C9Q1 C1Q1 1.60(2) . ?
C1Q1 C1Q2 1.3900 . ?
C1Q1 C1Q6 1.3900 . ?
C1Q2 C1Q3 1.3900 . ?
C1Q3 C1Q4 1.3900 . ?
C1Q4 C1Q5 1.3900 . ?
C1Q5 C1Q6 1.3900 . ?
C1QA C1QB 1.3900 . ?
C1QA C1QF 1.3900 . ?
C1QB C1QC 1.3900 . ?
C1QC C1QD 1.3900 . ?
C1QD C1QE 1.3900 . ?
C1QE C1QF 1.3900 . ?
C2Q1 C2Q2 1.3900 . ?
C2Q1 C2Q6 1.3900 . ?
C2Q2 C2Q3 1.3900 . ?
C2Q3 C2Q4 1.3900 . ?
C2Q4 C2Q5 1.3900 . ?
C2Q5 C2Q6 1.3900 . ?
C3Q1 C3Q2 1.3900 . ?
C3Q1 C3Q6 1.3900 . ?
C3Q2 C3Q3 1.3900 . ?
C3Q3 C3Q4 1.3900 . ?
C3Q4 C3Q5 1.3900 . ?
C3Q5 C3Q6 1.3900 . ?
C4Q1 C4Q2 1.3900 . ?
C4Q1 C4Q6 1.3900 . ?
C4Q2 C4Q3 1.3900 . ?
C4Q3 C4Q4 1.3900 . ?
C4Q4 C4Q5 1.3900 . ?
C4Q5 C4Q6 1.3900 . ?
C5Q1 C5Q2 1.3900 . ?
C5Q1 C5Q6 1.3900 . ?
C5Q2 C5Q3 1.3900 . ?
C5Q3 C5Q4 1.3900 . ?
C5Q4 C5Q5 1.3900 . ?
C5Q5 C5Q6 1.3900 . ?
C1R C6R 1.337(13) . ?
C1R C2R 1.394(12) . ?
C2R C3R 1.389(12) . ?
C3R C4R 1.348(12) . ?
C4R C5R 1.406(11) . ?
C4R C7R 1.558(12) . ?
C5R C6R 1.375(12) . ?
C7R C4S 1.525(11) . ?
C7R C8R 1.551(11) . ?
C8R C9R 1.539(12) . ?
C9R C1R1 1.529(10) . ?
C1R1 C1R2 1.3900 . ?
C1R1 C1R6 1.3900 . ?
C1R2 C1R3 1.3900 . ?
C1R3 C1R4 1.3900 . ?
C1R4 C1R5 1.3900 . ?
C1R5 C1R6 1.3900 . ?
C10R C11R 1.464(14) . ?
C11R C12R 1.496(15) . ?
C11R S1R 1.723(10) . ?
C12R C13R 1.463(16) . ?
C13R C14R 1.35(2) . ?
C14R S1R 1.634(15) . ?
C15R C16R 1.444(14) . ?
C16R C17R 1.434(15) . ?
C16R S2R 1.711(11) . ?
C17R C18R 1.47(2) . ?
C18R C19R 1.37(2) . ?
C19R S2R 1.704(13) . ?
C1S C6S 1.363(11) . ?
C1S C2S 1.389(11) . ?
C2S C3S 1.381(11) . ?
C2S C7S 1.530(11) . ?
C3S C4S 1.399(11) . ?
C4S C5S 1.396(11) . ?
C5S C6S 1.376(11) . ?
C7S C2T 1.498(12) . ?
C7S C8S 1.534(11) . ?
C8S C9S1 1.524(15) . ?
C9S1 C1S1 1.45(2) . ?
C1S1 C1S2 1.3900 . ?
C1S1 C1S6 1.3900 . ?
C1S2 C1S3 1.3900 . ?
C1S3 C1S4 1.3900 . ?
C1S4 C1S5 1.3900 . ?
C1S5 C1S6 1.3900 . ?
C1SA C1SB 1.3900 . ?
C1SA C1SF 1.3900 . ?
C1SB C1SC 1.3900 . ?
C1SC C1SD 1.3900 . ?
C1SD C1SE 1.3900 . ?
C1SE C1SF 1.3900 . ?
C2S1 C2S2 1.3900 . ?
C2S1 C2S6 1.3900 . ?
C2S2 C2S3 1.3900 . ?
C2S3 C2S4 1.3900 . ?
C2S4 C2S5 1.3900 . ?
C2S5 C2S6 1.3900 . ?
C3S1 C3S2 1.3900 . ?
C3S1 C3S6 1.3900 . ?
C3S2 C3S3 1.3900 . ?
C3S3 C3S4 1.3900 . ?
C3S4 C3S5 1.3900 . ?
C3S5 C3S6 1.3900 . ?
C4S1 C4S2 1.3900 . ?
C4S1 C4S6 1.3900 . ?
C4S2 C4S3 1.3900 . ?
C4S3 C4S4 1.3900 . ?
C4S4 C4S5 1.3900 . ?
C4S5 C4S6 1.3900 . ?
C5S1 C5S2 1.3900 . ?
C5S1 C5S6 1.3900 . ?
C5S2 C5S3 1.3900 . ?
C5S3 C5S4 1.3900 . ?
C5S4 C5S5 1.3900 . ?
C5S5 C5S6 1.3900 . ?
C1T C6T 1.388(13) . ?
C1T C2T 1.398(12) . ?
C2T C3T 1.421(12) . ?
C3T C4T 1.364(12) . ?
C4T C5T 1.413(11) . ?
C4T C7T 1.522(12) . ?
C5T C6T 1.375(13) . ?
C7T C8T1 1.521(10) . ?
C8T1 C9T1 1.604(17) . ?
C9T1 C1T1 1.69(3) . ?
C1T1 C1T2 1.3900 . ?
C1T1 C1T6 1.3900 . ?
C1T2 C1T3 1.3900 . ?
C1T3 C1T4 1.3900 . ?
C1T4 C1T5 1.3900 . ?
C1T5 C1T6 1.3900 . ?
C9TA C1TA 1.40(3) . ?
C1TA C1TB 1.3900 . ?
C1TA C1TF 1.3900 . ?
C1TB C1TC 1.3900 . ?
C1TC C1TD 1.3900 . ?
C1TD C1TE 1.3900 . ?
C1TE C1TF 1.3900 . ?
C10T C11T 1.465(13) . ?
C11T C12T 1.491(14) . ?
C11T S1T 1.702(9) . ?
C12T C13T 1.482(14) . ?
C13T C14T 1.371(18) . ?
C14T S1T 1.667(13) . ?
C15T C16Y 1.486(14) . ?
C16Y C17Y 1.430(16) . ?
C16Y S2Y 1.770(12) . ?
C17Y C18Y 1.480(16) . ?
C18Y C19Y 1.336(18) . ?
C19Y S2Y 1.685(17) . ?
C17Z C18Z 1.465(17) . ?
C18Z C19Z 1.342(19) . ?
C19Z S2Z 1.718(16) . ?
C400 C401 1.443(18) . ?
C400 Cl40 1.744(17) . ?
C401 Cl41 1.747(15) . ?
C500 C501 1.489(19) . ?
C500 Cl50 1.746(18) . ?
C501 Cl51 1.719(19) . ?
C600 C601 1.468(19) . ?
C600 Cl60 1.738(19) . ?
C601 Cl61 1.723(19) . ?
C700 C701 1.49(2) . ?
C700 Cl70 1.74(2) . ?
C701 Cl71 1.729(19) . ?
C800 C801 1.50(2) . ?
C800 Cl80 1.73(2) . ?
C801 Cl81 1.75(2) . ?
