#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:00:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179166 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/27/4312702.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_4312702
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            'C140 H140 Ag4 Cl4 Hg I6 O12 P4'
_chemical_formula_weight         3673.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.0700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.7483(2)
_cell_length_b                   22.1450(2)
_cell_length_c                   25.0229(3)
_cell_measurement_temperature    200(2)
_cell_volume                     16452.6(3)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0092
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            167472
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    2.676
_exptl_absorpt_correction_T_max  0.5212
_exptl_absorpt_correction_T_min  0.3789
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             7160
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         3.827
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1279
_refine_ls_number_reflns         37497
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1809
_refine_ls_R_factor_gt           0.1012
_refine_ls_shift/su_max          0.806
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3153
_refine_ls_wR_factor_ref         0.3650
_reflns_number_gt                18918
_reflns_number_total             37497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034822jsi20030714_034926_4.cif
_cod_data_source_block           8a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               4312702
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.74402(3) 1.52590(5) -0.60075(4) 0.0577(3) Uani 1 1 d . A .
Ag2 Ag 0.70395(4) 1.39697(5) -0.58825(5) 0.0648(3) Uani 1 1 d . A .
Ag3 Ag 0.62523(4) 1.47141(5) -0.51634(5) 0.0632(3) Uani 1 1 d . A .
Ag4 Ag 0.66950(4) 1.59816(5) -0.53229(5) 0.0646(3) Uani 1 1 d . A .
I1 I 0.68258(3) 1.46097(4) -0.69031(4) 0.0616(3) Uani 1 1 d . . .
I2 I 0.61120(3) 1.36822(4) -0.59027(4) 0.0640(3) Uani 1 1 d . . .
I3 I 0.58251(3) 1.55774(4) -0.59999(4) 0.0632(3) Uani 1 1 d . . .
I4 I 0.70456(3) 1.64239(4) -0.62099(4) 0.0658(3) Uani 1 1 d . . .
I5 I 0.72221(3) 1.48671(4) -0.49919(3) 0.0495(2) Uani 1 1 d . . .
Hg1 Hg 0.59240(3) 1.45950(5) -0.67327(4) 0.0641(3) Uani 0.60 1 d P A 1
I6 I 0.53165(5) 1.44724(10) -0.77002(7) 0.0832(6) Uani 0.60 1 d P A 1
Hg2 Hg 0.63171(13) 1.56640(18) -0.68257(14) 0.0872(10) Uani 0.20 1 d P A 2
Hg3 Hg 0.61211(10) 1.67002(15) -0.67803(14) 0.0736(8) Uani 0.20 1 d P A 3
I7 I 0.59220(19) 1.6157(2) -0.77506(16) 0.0717(14) Uani 0.20 1 d P A 3
I8 I 0.59396(19) 1.7619(2) -0.6192(3) 0.0920(19) Uani 0.20 1 d P A 3
P1 P 0.82504(9) 1.51948(13) -0.59315(11) 0.0384(6) Uani 1 1 d . . .
P2 P 0.75262(10) 1.30860(13) -0.56886(12) 0.0434(7) Uani 1 1 d . . .
P3 P 0.60444(10) 1.45830(15) -0.42942(14) 0.0492(7) Uani 1 1 d . . .
P4 P 0.67820(10) 1.66655(14) -0.45326(14) 0.0507(8) Uani 1 1 d . . .
O1Q O 0.8573(2) 1.5039(3) -0.5316(3) 0.0402(16) Uani 1 1 d . A .
O2Q O 0.7898(2) 1.3108(3) -0.5078(3) 0.0403(16) Uani 1 1 d . A .
O1R O 0.7611(3) 1.2124(3) -0.4146(3) 0.0494(19) Uani 1 1 d . A .
O2R O 0.8050(4) 1.1742(6) -0.3350(5) 0.104(4) Uiso 1 1 d . A .
O3R O 0.6628(3) 1.3130(4) -0.3214(4) 0.060(2) Uani 1 1 d . A .
O4R O 0.6774(6) 1.2226(8) -0.2754(7) 0.149(6) Uiso 1 1 d . A .
O1S O 0.6472(2) 1.4519(4) -0.3762(3) 0.051(2) Uani 1 1 d . A .
O2S O 0.7160(3) 1.6462(3) -0.3963(3) 0.052(2) Uani 1 1 d . A .
O1T O 0.8057(2) 1.7272(3) -0.3719(3) 0.0450(18) Uani 1 1 d . A .
O2T O 0.8686(3) 1.7780(5) -0.3355(5) 0.086(3) Uani 1 1 d . A .
O3T O 0.9048(2) 1.6299(3) -0.4669(3) 0.0417(17) Uani 1 1 d . A .
O4T O 0.9528(3) 1.6934(5) -0.4118(4) 0.078(3) Uani 1 1 d . A .
C1Q C 0.8467(3) 1.4579(5) -0.4976(5) 0.041(3) Uani 1 1 d . . .
C2Q C 0.8644(3) 1.4619(5) -0.4416(4) 0.034(2) Uani 1 1 d . A .
C3Q C 0.8564(3) 1.4146(5) -0.4092(4) 0.036(2) Uani 1 1 d . . .
H3QA H 0.8693 1.4168 -0.3704 0.043 Uiso 1 1 calc R A .
C4Q C 0.8308(3) 1.3643(4) -0.4296(4) 0.036(2) Uani 1 1 d . A .
C5Q C 0.8129(3) 1.3629(4) -0.4885(4) 0.033(2) Uani 1 1 d . . .
C6Q C 0.8219(3) 1.4056(4) -0.5216(4) 0.036(2) Uani 1 1 d . A .
H6QA H 0.8119 1.4014 -0.5606 0.043 Uiso 1 1 calc R . .
C7Q C 0.8246(3) 1.3117(5) -0.3954(4) 0.038(2) Uani 1 1 d . . .
H7QA H 0.8234 1.2749 -0.4190 0.046 Uiso 1 1 calc R A .
C8Q C 0.8631(4) 1.3008(6) -0.3409(5) 0.052(3) Uani 1 1 d . A .
H8QA H 0.8664 1.3370 -0.3171 0.062 Uiso 1 1 calc R . .
H8QB H 0.8548 1.2664 -0.3202 0.062 Uiso 1 1 calc R . .
C9Q C 0.9077(4) 1.2874(6) -0.3542(5) 0.056(3) Uani 1 1 d . . .
H9QA H 0.9040 1.2512 -0.3781 0.067 Uiso 1 1 calc R A .
H9QB H 0.9154 1.3217 -0.3754 0.067 Uiso 1 1 calc R . .
C1Q1 C 0.9458(3) 1.2770(4) -0.3039(3) 0.056(3) Uani 1 1 d G A .
C1Q2 C 0.9814(3) 1.3177(3) -0.2906(4) 0.068(4) Uani 1 1 d G . .
H1QA H 0.9815 1.3520 -0.3134 0.082 Uiso 1 1 calc R A .
C1Q3 C 1.0168(3) 1.3084(5) -0.2439(4) 0.095(6) Uani 1 1 d G A .
H1QB H 1.0411 1.3363 -0.2348 0.113 Uiso 1 1 calc R . .
C1Q4 C 1.0167(3) 1.2583(5) -0.2105(3) 0.092(6) Uani 1 1 d G . .
H1QC H 1.0409 1.2519 -0.1786 0.110 Uiso 1 1 calc R A .
C1Q5 C 0.9811(3) 1.2175(4) -0.2238(4) 0.088(5) Uani 1 1 d G A .
H1QD H 0.9810 1.1832 -0.2010 0.105 Uiso 1 1 calc R . .
C1Q6 C 0.9457(3) 1.2268(4) -0.2705(4) 0.075(4) Uani 1 1 d G . .
H1QE H 0.9214 1.1990 -0.2796 0.091 Uiso 1 1 calc R A .
C2Q1 C 0.8432(3) 1.4672(3) -0.6380(3) 0.045(3) Uani 1 1 d G A .
C2Q2 C 0.8142(2) 1.4533(4) -0.6891(3) 0.056(3) Uani 1 1 d G . .
H2QA H 0.7846 1.4694 -0.6990 0.068 Uiso 1 1 calc R A .
C2Q3 C 0.8286(3) 1.4158(4) -0.7257(3) 0.074(4) Uani 1 1 d G A .
H2QB H 0.8087 1.4063 -0.7606 0.089 Uiso 1 1 calc R . .
C2Q4 C 0.8719(4) 1.3922(4) -0.7112(4) 0.078(4) Uani 1 1 d G . .
H2QC H 0.8817 1.3666 -0.7362 0.094 Uiso 1 1 calc R A .
C2Q5 C 0.9010(3) 1.4061(4) -0.6601(4) 0.084(5) Uani 1 1 d G A .
H2QD H 0.9306 1.3900 -0.6502 0.101 Uiso 1 1 calc R . .
C2Q6 C 0.8866(2) 1.4436(4) -0.6235(3) 0.066(4) Uani 1 1 d G . .
H2QE H 0.9064 1.4531 -0.5886 0.079 Uiso 1 1 calc R A .
C3Q1 C 0.8484(3) 1.5915(3) -0.6053(3) 0.049(3) Uani 1 1 d G A .
C3Q2 C 0.8791(3) 1.5973(3) -0.6371(3) 0.056(3) Uani 1 1 d G . .
H3QB H 0.8889 1.5625 -0.6530 0.068 Uiso 1 1 calc R A .
C3Q3 C 0.8956(3) 1.6539(4) -0.6457(4) 0.083(5) Uani 1 1 d G A .
H3QC H 0.9166 1.6579 -0.6674 0.099 Uiso 1 1 calc R . .
C3Q4 C 0.8813(3) 1.7048(3) -0.6225(4) 0.081(5) Uani 1 1 d G . .
H3QD H 0.8926 1.7435 -0.6283 0.097 Uiso 1 1 calc R A .
C3Q5 C 0.8506(3) 1.6990(3) -0.5907(4) 0.070(4) Uani 1 1 d G A .
H3QE H 0.8408 1.7338 -0.5748 0.083 Uiso 1 1 calc R . .
C3Q6 C 0.8341(3) 1.6424(4) -0.5821(3) 0.057(3) Uani 1 1 d G . .
H3QF H 0.8131 1.6384 -0.5604 0.069 Uiso 1 1 calc R A .
C4Q1 C 0.7852(3) 1.2881(4) -0.6160(3) 0.053(3) Uani 1 1 d G A .
C4Q2 C 0.7645(3) 1.2887(4) -0.6724(3) 0.070(4) Uani 1 1 d G . .
H4QA H 0.7342 1.3018 -0.6854 0.084 Uiso 1 1 calc R A .
C4Q3 C 0.7882(4) 1.2700(5) -0.7098(3) 0.094(6) Uani 1 1 d G A .
H4QB H 0.7740 1.2704 -0.7484 0.113 Uiso 1 1 calc R . .
C4Q4 C 0.8326(4) 1.2508(5) -0.6908(5) 0.140(11) Uani 1 1 d G . .
H4QC H 0.8488 1.2380 -0.7164 0.168 Uiso 1 1 calc R A .
C4Q5 C 0.8533(3) 1.2502(5) -0.6344(5) 0.108(7) Uani 1 1 d G A .
H4QD H 0.8836 1.2371 -0.6214 0.130 Uiso 1 1 calc R . .
C4Q6 C 0.8296(3) 1.2689(5) -0.5970(3) 0.075(4) Uani 1 1 d G . .
H4QE H 0.8438 1.2685 -0.5584 0.090 Uiso 1 1 calc R A .
C5Q1 C 0.7227(3) 1.2407(4) -0.5585(4) 0.062(3) Uani 1 1 d GU A .
C5Q2 C 0.6919(3) 1.2463(4) -0.5268(4) 0.062(3) Uani 1 1 d GU . .
H5QA H 0.6884 1.2839 -0.5102 0.075 Uiso 1 1 calc R A .
C5Q3 C 0.6663(3) 1.1969(5) -0.5194(4) 0.080(4) Uani 1 1 d GU A .
H5QB H 0.6452 1.2007 -0.4977 0.096 Uiso 1 1 calc R . .
C5Q4 C 0.6714(4) 1.1418(4) -0.5437(5) 0.102(6) Uani 1 1 d GU . .
H5QC H 0.6538 1.1080 -0.5386 0.122 Uiso 1 1 calc R A .
C5Q5 C 0.7022(5) 1.1361(4) -0.5754(6) 0.144(8) Uani 1 1 d GU A .
H5QD H 0.7057 1.0985 -0.5920 0.173 Uiso 1 1 calc R . .
C5Q6 C 0.7278(4) 1.1856(4) -0.5828(5) 0.111(6) Uani 1 1 d GU . .
H5QE H 0.7489 1.1817 -0.6045 0.134 Uiso 1 1 calc R A .
C1R C 0.7516(4) 1.2628(5) -0.3865(4) 0.045(3) Uani 1 1 d . . .
C2R C 0.7797(3) 1.3137(5) -0.3781(5) 0.044(3) Uani 1 1 d . A .
C3R C 0.7672(4) 1.3623(5) -0.3509(5) 0.044(3) Uani 1 1 d . . .
H3RA H 0.7854 1.3975 -0.3463 0.053 Uiso 1 1 calc R A .
C4R C 0.7306(4) 1.3630(6) -0.3303(4) 0.048(3) Uani 1 1 d . A .
C5R C 0.7019(4) 1.3114(6) -0.3406(5) 0.050(3) Uani 1 1 d . . .
C6R C 0.7122(4) 1.2631(5) -0.3684(5) 0.048(3) Uani 1 1 d . A .
H6RA H 0.6925 1.2294 -0.3756 0.058 Uiso 1 1 calc R . .
C7R C 0.7206(4) 1.4143(5) -0.2952(5) 0.047(3) Uani 1 1 d . . .
H7RA H 0.6897 1.4077 -0.2903 0.056 Uiso 1 1 calc R A 1
C8RX C 0.7546(5) 1.4081(6) -0.2374(5) 0.062(3) Uani 0.50 1 d PD A 1
H8RA H 0.7518 1.3667 -0.2236 0.074 Uiso 0.50 1 calc PR A 1
H8RB H 0.7854 1.4119 -0.2425 0.074 Uiso 0.50 1 calc PR A 1
C9RX C 0.7505(12) 1.4526(18) -0.1921(13) 0.081(13) Uiso 0.50 1 d PD A 1
H9RA H 0.7487 1.4943 -0.2067 0.097 Uiso 0.50 1 calc PR A 1
H9RB H 0.7225 1.4442 -0.1809 0.097 Uiso 0.50 1 calc PR A 1
C1RX C 0.7911(8) 1.4471(12) -0.1416(10) 0.071(8) Uiso 0.50 1 d PGD A 1
C1R2 C 0.8137(11) 1.3952(10) -0.1184(13) 0.134(18) Uiso 0.50 1 d PG A 1
H1RA H 0.8039 1.3568 -0.1339 0.161 Uiso 0.50 1 calc PR A 1
C1R3 C 0.8505(10) 1.3995(13) -0.0726(13) 0.133(16) Uiso 0.50 1 d PG A 1
H1RB H 0.8660 1.3640 -0.0568 0.160 Uiso 0.50 1 calc PR A 1
C1R4 C 0.8648(9) 1.4557(16) -0.0499(11) 0.130(16) Uiso 0.50 1 d PG A 1
H1RC H 0.8899 1.4586 -0.0186 0.157 Uiso 0.50 1 calc PR A 1
C1R5 C 0.8421(11) 1.5076(12) -0.0731(12) 0.110(15) Uiso 0.50 1 d PG A 1
H1RD H 0.8519 1.5460 -0.0576 0.132 Uiso 0.50 1 calc PR A 1
C1R6 C 0.8053(9) 1.5033(10) -0.1189(11) 0.097(11) Uiso 0.50 1 d PG A 1
H1RE H 0.7898 1.5388 -0.1348 0.116 Uiso 0.50 1 calc PR A 1
C8RY C 0.7546(5) 1.4081(6) -0.2374(5) 0.062(3) Uani 0.50 1 d PD A 2
H8RA H 0.7575 1.3651 -0.2260 0.074 Uiso 0.50 1 calc PR A 2
H8RB H 0.7847 1.4227 -0.2392 0.074 Uiso 0.50 1 calc PR A 2
C9RY C 0.7379(10) 1.4455(15) -0.1948(11) 0.056(9) Uiso 0.50 1 d PD A 2
H9RA H 0.7224 1.4823 -0.2126 0.068 Uiso 0.50 1 calc PR A 2
H9RB H 0.7163 1.4215 -0.1803 0.068 Uiso 0.50 1 calc PR A 2
C1RY C 0.7779(8) 1.4625(13) -0.1483(10) 0.073(9) Uiso 0.50 1 d PGD A 2
C1R2 C 0.8128(9) 1.4216(11) -0.1293(12) 0.103(12) Uiso 0.50 1 d PG A 2
H1RA H 0.8118 1.3831 -0.1462 0.123 Uiso 0.50 1 calc PR A 2
C1R3 C 0.8492(8) 1.4372(13) -0.0856(12) 0.122(15) Uiso 0.50 1 d PG A 2
H1RB H 0.8731 1.4092 -0.0726 0.146 Uiso 0.50 1 calc PR A 2
C1R4 C 0.8507(8) 1.4936(15) -0.0608(11) 0.097(13) Uiso 0.50 1 d PG A 2
H1RC H 0.8756 1.5042 -0.0309 0.117 Uiso 0.50 1 calc PR A 2
C1R5 C 0.8158(10) 1.5345(11) -0.0799(12) 0.107(13) Uiso 0.50 1 d PG A 2
H1RD H 0.8168 1.5731 -0.0630 0.129 Uiso 0.50 1 calc PR A 2
C1R6 C 0.7794(9) 1.5189(11) -0.1236(11) 0.119(14) Uiso 0.50 1 d PG A 2
H1RE H 0.7556 1.5469 -0.1366 0.143 Uiso 0.50 1 calc PR A 2
C10R C 0.7852(5) 1.1680(8) -0.3849(7) 0.079(4) Uiso 1 1 d . . .
C11R C 0.7943(6) 1.1175(8) -0.4204(7) 0.086(5) Uiso 1 1 d D A .
H11U H 0.7936 1.1360 -0.4571 0.103 Uiso 1 1 calc R . .
C12R C 0.8448(10) 1.0965(17) -0.3948(14) 0.202(14) Uiso 1 1 d D . .
H12U H 0.8647 1.1322 -0.3847 0.242 Uiso 1 1 calc R A .
H12V H 0.8469 1.0723 -0.3609 0.242 Uiso 1 1 calc R . .
C13R C 0.8596(17) 1.058(2) -0.439(2) 0.32(2) Uiso 1 1 d D A .
H13U H 0.8917 1.0462 -0.4271 0.380 Uiso 1 1 calc R . .
H13V H 0.8523 1.0769 -0.4757 0.380 Uiso 1 1 calc R . .
C14R C 0.8269(12) 1.0065(17) -0.4330(16) 0.211(14) Uiso 1 1 d D . .
H14U H 0.8310 0.9737 -0.4581 0.254 Uiso 1 1 calc R A .
H14V H 0.8373 0.9907 -0.3948 0.254 Uiso 1 1 calc R . .
C15R C 0.7771(12) 1.0171(16) -0.4440(16) 0.211(15) Uiso 1 1 d D A .
H15U H 0.7654 0.9847 -0.4243 0.253 Uiso 1 1 calc R . .
H15V H 0.7641 1.0099 -0.4840 0.253 Uiso 1 1 calc R . .
C16R C 0.7551(12) 1.0789(16) -0.4298(18) 0.242(18) Uiso 1 1 d D . .
H16U H 0.7305 1.0931 -0.4611 0.290 Uiso 1 1 calc R A .
H16V H 0.7439 1.0751 -0.3962 0.290 Uiso 1 1 calc R . .
C17R C 0.6528(6) 1.2701(9) -0.2867(7) 0.091(5) Uiso 1 1 d . . .
C18R C 0.6121(6) 1.2806(7) -0.2708(7) 0.080(4) Uiso 1 1 d D A .
H18X H 0.5874 1.2862 -0.3054 0.096 Uiso 1 1 calc R . .
C19R C 0.6121(13) 1.3361(13) -0.2339(19) 0.31(3) Uiso 1 1 d D . .
H19A H 0.6256 1.3714 -0.2479 0.377 Uiso 1 1 calc R A .
H19B H 0.6294 1.3279 -0.1954 0.377 Uiso 1 1 calc R . .
C20R C 0.5608(12) 1.3482(12) -0.2371(15) 0.226(16) Uiso 1 1 d D A .
H20A H 0.5402 1.3406 -0.2740 0.272 Uiso 1 1 calc R . .
H20X H 0.5550 1.3880 -0.2224 0.272 Uiso 1 1 calc R . .
C21R C 0.5639(13) 1.2917(14) -0.1928(13) 0.214(15) Uiso 1 1 d D . .
H21A H 0.5944 1.2885 -0.1673 0.257 Uiso 1 1 calc R A .
H21X H 0.5416 1.2966 -0.1708 0.257 Uiso 1 1 calc R . .
C22R C 0.5529(9) 1.2363(11) -0.2309(11) 0.160(10) Uiso 1 1 d D A .
H22A H 0.5439 1.2010 -0.2120 0.192 Uiso 1 1 calc R . .
H22B H 0.5294 1.2451 -0.2654 0.192 Uiso 1 1 calc R . .
C23R C 0.6004(9) 1.2283(10) -0.2412(11) 0.158(10) Uiso 1 1 d D . .
H23A H 0.6231 1.2235 -0.2054 0.189 Uiso 1 1 calc R A .
H23B H 0.6007 1.1913 -0.2633 0.189 Uiso 1 1 calc R . .
C1S C 0.6826(4) 1.4931(5) -0.3628(5) 0.044(3) Uani 1 1 d . . .
C2S C 0.7209(3) 1.4743(5) -0.3223(4) 0.036(2) Uani 1 1 d . A .
C3S C 0.7571(4) 1.5158(5) -0.3082(5) 0.045(3) Uani 1 1 d . . .
H3SA H 0.7833 1.5047 -0.2805 0.054 Uiso 1 1 calc R A .
C4S C 0.7559(4) 1.5729(5) -0.3333(4) 0.039(2) Uani 1 1 d . A .
C5S C 0.7164(4) 1.5880(5) -0.3726(5) 0.043(3) Uani 1 1 d . . .
C6S C 0.6791(4) 1.5519(5) -0.3883(5) 0.046(3) Uani 1 1 d . A .
H6SA H 0.6525 1.5648 -0.4144 0.055 Uiso 1 1 calc R . .
C7S C 0.7930(3) 1.6186(5) -0.3158(4) 0.042(2) Uani 1 1 d . . .
H7SA H 0.7791 1.6589 -0.3135 0.051 Uiso 1 1 calc R A .
C8S C 0.8259(4) 1.6054(5) -0.2602(4) 0.047(3) Uani 1 1 d . A .
H8SA H 0.8435 1.5689 -0.2637 0.057 Uiso 1 1 calc R . .
H8SB H 0.8087 1.5968 -0.2327 0.057 Uiso 1 1 calc R . .
C9S C 0.8587(5) 1.6584(7) -0.2391(6) 0.073(4) Uani 1 1 d . . .
H9SA H 0.8700 1.6732 -0.2703 0.087 Uiso 1 1 calc R A .
H9SB H 0.8415 1.6918 -0.2280 0.087 Uiso 1 1 calc R . .
C1S1 C 0.8988(3) 1.6447(4) -0.1911(3) 0.054(3) Uani 1 1 d G A .
C1S2 C 0.8944(3) 1.6064(5) -0.1488(4) 0.093(6) Uani 1 1 d G . .
H1SA H 0.8669 1.5858 -0.1514 0.112 Uiso 1 1 calc R A .
C1S3 C 0.9305(4) 1.5983(6) -0.1026(4) 0.129(8) Uani 1 1 d G A .
H1SB H 0.9275 1.5721 -0.0736 0.155 Uiso 1 1 calc R . .
C1S4 C 0.9708(3) 1.6285(6) -0.0987(4) 0.102(6) Uani 1 1 d G . .
H1SC H 0.9955 1.6229 -0.0671 0.123 Uiso 1 1 calc R A .
C1S5 C 0.9751(3) 1.6668(5) -0.1410(5) 0.090(5) Uani 1 1 d G A .
H1SD H 1.0027 1.6874 -0.1383 0.108 Uiso 1 1 calc R . .
C1S6 C 0.9391(3) 1.6749(4) -0.1872(4) 0.074(4) Uani 1 1 d G . .
H1SE H 0.9421 1.7011 -0.2162 0.089 Uiso 1 1 calc R A .
C2S1 C 0.5769(3) 1.3866(3) -0.4252(4) 0.049(3) Uani 1 1 d G A .
C2S2 C 0.5386(3) 1.3810(4) -0.4057(4) 0.073(4) Uani 1 1 d G . .
H2SA H 0.5256 1.4158 -0.3939 0.088 Uiso 1 1 calc R A .
C2S3 C 0.5195(3) 1.3245(5) -0.4036(5) 0.121(8) Uani 1 1 d G A .
H2SB H 0.4933 1.3207 -0.3903 0.145 Uiso 1 1 calc R . .
C2S4 C 0.5385(3) 1.2736(3) -0.4210(5) 0.073(4) Uani 1 1 d G . .
H2SC H 0.5254 1.2350 -0.4195 0.087 Uiso 1 1 calc R A .
C2S5 C 0.5767(3) 1.2793(3) -0.4404(4) 0.078(4) Uani 1 1 d G A .
H2SD H 0.5897 1.2445 -0.4523 0.093 Uiso 1 1 calc R . .
C2S6 C 0.5959(3) 1.3358(4) -0.4426(4) 0.060(3) Uani 1 1 d G . .
H2SE H 0.6220 1.3396 -0.4559 0.072 Uiso 1 1 calc R A .
C3S1 C 0.5692(3) 1.5137(4) -0.4077(3) 0.057(3) Uani 1 1 d G A .
C3S2 C 0.5371(3) 1.5453(4) -0.4471(3) 0.061(3) Uani 1 1 d G . .
H3SB H 0.5344 1.5387 -0.4854 0.073 Uiso 1 1 calc R A .
C3S3 C 0.5090(3) 1.5864(4) -0.4307(4) 0.083(5) Uani 1 1 d G A .
H3SC H 0.4871 1.6080 -0.4576 0.100 Uiso 1 1 calc R . .
C3S4 C 0.5130(3) 1.5960(4) -0.3747(4) 0.085(5) Uani 1 1 d G . .
H3SD H 0.4938 1.6241 -0.3634 0.102 Uiso 1 1 calc R A .
C3S5 C 0.5451(3) 1.5644(5) -0.3352(3) 0.080(4) Uani 1 1 d G A .
H3SE H 0.5478 1.5710 -0.2969 0.097 Uiso 1 1 calc R . .
C3S6 C 0.5732(3) 1.5233(4) -0.3517(3) 0.066(4) Uani 1 1 d G . .
H3SF H 0.5951 1.5017 -0.3247 0.080 Uiso 1 1 calc R A .
C4S1 C 0.7032(3) 1.7364(3) -0.4657(4) 0.064(4) Uani 1 1 d G A .
C4S2 C 0.6859(3) 1.7924(4) -0.4567(5) 0.091(5) Uani 1 1 d G . .
H4SA H 0.6609 1.7948 -0.4413 0.109 Uiso 1 1 calc R A .
C4S3 C 0.7054(5) 1.8449(3) -0.4704(6) 0.119(8) Uani 1 1 d G A .
H4SB H 0.6936 1.8832 -0.4643 0.142 Uiso 1 1 calc R . .
C4S4 C 0.7421(5) 1.8413(5) -0.4931(6) 0.157(13) Uani 1 1 d G . .
H4SC H 0.7554 1.8772 -0.5024 0.188 Uiso 1 1 calc R A .
C4S5 C 0.7593(4) 1.7853(6) -0.5020(5) 0.113(7) Uani 1 1 d G A .
H4SD H 0.7844 1.7829 -0.5175 0.136 Uiso 1 1 calc R . .
C4S6 C 0.7399(3) 1.7328(4) -0.4883(4) 0.081(4) Uani 1 1 d G . .
H4SE H 0.7517 1.6946 -0.4945 0.097 Uiso 1 1 calc R A .
C5S1 C 0.6304(3) 1.6886(4) -0.4274(4) 0.061(3) Uani 1 1 d G A .
C5S2 C 0.6365(3) 1.7021(5) -0.3717(4) 0.081(4) Uani 1 1 d G . .
H5SA H 0.6649 1.6952 -0.3462 0.097 Uiso 1 1 calc R A .
C5S3 C 0.6011(4) 1.7257(6) -0.3532(4) 0.131(9) Uani 1 1 d G A .
H5SB H 0.6053 1.7349 -0.3151 0.157 Uiso 1 1 calc R . .
C5S4 C 0.5596(4) 1.7358(6) -0.3905(6) 0.103(6) Uani 1 1 d G . .
H5SC H 0.5354 1.7519 -0.3779 0.124 Uiso 1 1 calc R A .
C5S5 C 0.5534(3) 1.7223(6) -0.4462(5) 0.112(7) Uani 1 1 d G A .
H5SD H 0.5250 1.7292 -0.4717 0.135 Uiso 1 1 calc R . .
C5S6 C 0.5888(3) 1.6987(5) -0.4647(4) 0.076(4) Uani 1 1 d G . .
H5SE H 0.5846 1.6895 -0.5027 0.091 Uiso 1 1 calc R A .
C1T C 0.8293(4) 1.6748(5) -0.3834(4) 0.041(2) Uani 1 1 d . . .
C2T C 0.8209(3) 1.6223(5) -0.3606(4) 0.040(2) Uani 1 1 d . A .
C3T C 0.8412(3) 1.5709(5) -0.3746(4) 0.039(2) Uani 1 1 d . . .
H3TA H 0.8353 1.5334 -0.3594 0.046 Uiso 1 1 calc R A .
C4T C 0.8695(3) 1.5712(4) -0.4097(4) 0.033(2) Uani 1 1 d . A .
C5T C 0.8770(3) 1.6280(5) -0.4314(4) 0.037(2) Uani 1 1 d . . .
C6T C 0.8562(4) 1.6799(5) -0.4194(5) 0.045(3) Uani 1 1 d . A .
H6TA H 0.8603 1.7177 -0.4355 0.054 Uiso 1 1 calc R . .
C7T C 0.8949(4) 1.5157(5) -0.4182(4) 0.041(2) Uani 1 1 d . . .
H7TA H 0.9117 1.5263 -0.4462 0.049 Uiso 1 1 calc R A .
C8T C 0.9310(3) 1.4988(5) -0.3636(4) 0.038(2) Uani 1 1 d . A .
H8TA H 0.9160 1.4953 -0.3331 0.046 Uiso 1 1 calc R . .
H8TB H 0.9440 1.4589 -0.3683 0.046 Uiso 1 1 calc R . .
C9T C 0.9693(4) 1.5454(6) -0.3473(5) 0.054(3) Uani 1 1 d . . .
H9TA H 0.9846 1.5490 -0.3774 0.065 Uiso 1 1 calc R A .
H9TB H 0.9566 1.5854 -0.3421 0.065 Uiso 1 1 calc R . .
C1T1 C 1.0027(2) 1.5272(4) -0.2952(3) 0.049(3) Uani 1 1 d G A .
C1T2 C 1.0031(3) 1.5536(4) -0.2446(4) 0.077(4) Uani 1 1 d G . .
H1TA H 0.9815 1.5835 -0.2426 0.092 Uiso 1 1 calc R A .
C1T3 C 1.0353(4) 1.5362(6) -0.1970(3) 0.116(8) Uani 1 1 d G A .
H1TB H 1.0356 1.5542 -0.1625 0.139 Uiso 1 1 calc R . .
C1T4 C 1.0670(3) 1.4924(6) -0.2000(4) 0.104(6) Uani 1 1 d G . .
H1TC H 1.0890 1.4805 -0.1674 0.125 Uiso 1 1 calc R A .
C1T5 C 1.0665(3) 1.4660(5) -0.2505(5) 0.088(5) Uani 1 1 d G A .
H1TD H 1.0881 1.4361 -0.2525 0.106 Uiso 1 1 calc R . .
C1T6 C 1.0343(3) 1.4834(4) -0.2981(3) 0.071(4) Uani 1 1 d G . .
H1TE H 1.0340 1.4653 -0.3327 0.085 Uiso 1 1 calc R A .
C10T C 0.8279(4) 1.7751(5) -0.3486(5) 0.052(3) Uani 1 1 d . . .
C11T C 0.7966(4) 1.8225(5) -0.3359(5) 0.046(3) Uiso 1 1 d D A .
H11O H 0.7761 1.8354 -0.3721 0.056 Uiso 1 1 calc R . .
C12T C 0.7668(6) 1.7974(8) -0.3009(7) 0.088(5) Uiso 1 1 d D . .
H12O H 0.7487 1.7636 -0.3213 0.106 Uiso 1 1 calc R A .
H12P H 0.7863 1.7808 -0.2662 0.106 Uiso 1 1 calc R . .
C13T C 0.7349(6) 1.8437(8) -0.2864(7) 0.091(5) Uiso 1 1 d D A .
H13O H 0.7109 1.8541 -0.3200 0.109 Uiso 1 1 calc R . .
H13P H 0.7204 1.8263 -0.2589 0.109 Uiso 1 1 calc R . .
C14T C 0.7601(6) 1.8990(8) -0.2634(7) 0.091(5) Uiso 1 1 d D . .
H14O H 0.7386 1.9307 -0.2590 0.110 Uiso 1 1 calc R A .
H14P H 0.7801 1.8900 -0.2264 0.110 Uiso 1 1 calc R . .
C15T C 0.7876(7) 1.9218(9) -0.3001(9) 0.111(6) Uiso 1 1 d D A .
H15O H 0.8039 1.9586 -0.2834 0.133 Uiso 1 1 calc R . .
H15P H 0.7673 1.9333 -0.3362 0.133 Uiso 1 1 calc R . .
C16T C 0.8206(5) 1.8773(7) -0.3096(7) 0.082(4) Uiso 1 1 d D . .
H16O H 0.8380 1.8951 -0.3339 0.098 Uiso 1 1 calc R A .
H16P H 0.8420 1.8665 -0.2739 0.098 Uiso 1 1 calc R . .
C17T C 0.9424(4) 1.6644(5) -0.4529(5) 0.043(3) Uani 1 1 d . . .
C18T C 0.9694(4) 1.6588(5) -0.4958(5) 0.049(3) Uani 1 1 d . A .
H18A H 0.9482 1.6629 -0.5334 0.059 Uiso 1 1 calc R . .
C19T C 1.0040(5) 1.7114(7) -0.4876(9) 0.092(6) Uani 1 1 d . . .
H19C H 0.9880 1.7507 -0.4935 0.110 Uiso 1 1 calc R A .
H19D H 1.0238 1.7107 -0.4494 0.110 Uiso 1 1 calc R . .
C20T C 1.0318(6) 1.7037(7) -0.5290(8) 0.083(5) Uani 1 1 d . A .
H20B H 1.0119 1.7034 -0.5671 0.100 Uiso 1 1 calc R . .
H20C H 1.0532 1.7377 -0.5258 0.100 Uiso 1 1 calc R . .
C21T C 1.0574(6) 1.6447(9) -0.5175(8) 0.101(7) Uani 1 1 d . . .
H21B H 1.0757 1.6435 -0.4786 0.121 Uiso 1 1 calc R A .
H21C H 1.0777 1.6404 -0.5421 0.121 Uiso 1 1 calc R . .
C22T C 1.0210(7) 1.5908(8) -0.5286(8) 0.097(6) Uani 1 1 d . A .
H22C H 1.0031 1.5917 -0.5677 0.116 Uiso 1 1 calc R . .
H22D H 1.0366 1.5514 -0.5215 0.116 Uiso 1 1 calc R . .
C23T C 0.9911(5) 1.5983(7) -0.4918(7) 0.075(4) Uani 1 1 d . . .
H23C H 1.0087 1.5916 -0.4532 0.090 Uiso 1 1 calc R A .
H23D H 0.9673 1.5671 -0.5009 0.090 Uiso 1 1 calc R . .
C500 C 1.0793(9) 1.1667(14) 0.4254(11) 0.167(11) Uiso 1 1 d D . .
H50A H 1.0502 1.1785 0.4324 0.200 Uiso 1 1 calc R . .
H50B H 1.0869 1.1973 0.4004 0.200 Uiso 1 1 calc R . .
C501 C 1.0741(12) 1.1089(14) 0.3982(14) 0.217(16) Uiso 1 1 d D . .
H50C H 1.1036 1.0939 0.3948 0.260 Uiso 1 1 calc R . .
H50D H 1.0534 1.1122 0.3607 0.260 Uiso 1 1 calc R . .
Cl50 Cl 1.1228(4) 1.1671(6) 0.4908(5) 0.243(5) Uiso 1 1 d D . .
Cl51 Cl 1.0489(2) 1.0535(3) 0.4443(3) 0.132(2) Uiso 1 1 d D . .
Cl60 Cl 0.7002(4) 0.8698(6) 0.2591(5) 0.125(4) Uiso 0.50 1 d PD . .
Cl61 Cl 0.7848(5) 0.8296(7) 0.3662(6) 0.155(5) Uiso 0.50 1 d PD . .
C601 C 0.7562(15) 0.795(3) 0.313(2) 0.21(3) Uiso 0.50 1 d PD . .
H60A H 0.7679 0.8060 0.2812 0.249 Uiso 0.50 1 calc PR . .
H60B H 0.7615 0.7508 0.3194 0.249 Uiso 0.50 1 calc PR . .
C600 C 0.7055(14) 0.8058(17) 0.2975(17) 0.122(14) Uiso 0.50 1 d PD . .
H60C H 0.6944 0.8118 0.3309 0.147 Uiso 0.50 1 calc PR . .
H60D H 0.6890 0.7718 0.2756 0.147 Uiso 0.50 1 calc PR . .
Cl71 Cl 0.87889(19) 1.4434(3) -0.2464(2) 0.0488(13) Uiso 0.50 1 d PD . .
Cl70 Cl 0.9418(7) 1.3638(9) -0.1507(8) 0.209(8) Uiso 0.50 1 d PD . .
C701 C 0.9207(13) 1.4657(15) -0.1943(16) 0.139(17) Uiso 0.50 1 d PD . .
H70A H 0.9302 1.5071 -0.2008 0.167 Uiso 0.50 1 calc PR . .
H70B H 0.9114 1.4651 -0.1593 0.167 Uiso 0.50 1 calc PR . .
C700 C 0.9557(11) 1.4248(19) -0.1920(18) 0.149(18) Uiso 0.50 1 d PD . .
H70C H 0.9853 1.4429 -0.1739 0.179 Uiso 0.50 1 calc PR . .
H70D H 0.9560 1.4106 -0.2294 0.179 Uiso 0.50 1 calc PR . .
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 Ag1 I4 116.40(8) . . ?
P1 Ag1 I1 118.31(8) . . ?
I4 Ag1 I1 98.62(4) . . ?
P1 Ag1 I5 111.93(7) . . ?
I4 Ag1 I5 103.94(4) . . ?
I1 Ag1 I5 105.86(4) . . ?
P1 Ag1 Ag2 110.77(8) . . ?
I4 Ag1 Ag2 132.81(4) . . ?
I1 Ag1 Ag2 55.75(3) . . ?
I5 Ag1 Ag2 57.44(3) . . ?
P2 Ag2 I1 124.48(8) . . ?
P2 Ag2 I2 112.12(8) . . ?
I1 Ag2 I2 95.56(4) . . ?
P2 Ag2 I5 114.04(8) . . ?
I1 Ag2 I5 107.39(4) . . ?
I2 Ag2 I5 98.90(4) . . ?
P2 Ag2 Ag1 120.75(8) . . ?
I1 Ag2 Ag1 57.69(3) . . ?
I2 Ag2 Ag1 127.02(4) . . ?
I5 Ag2 Ag1 57.27(3) . . ?
P3 Ag3 I3 123.38(9) . . ?
P3 Ag3 I2 116.43(9) . . ?
I3 Ag3 I2 95.46(4) . . ?
P3 Ag3 I5 112.16(8) . . ?
I3 Ag3 I5 106.53(4) . . ?
I2 Ag3 I5 99.32(4) . . ?
P3 Ag3 Ag4 115.83(9) . . ?
I3 Ag3 Ag4 56.97(3) . . ?
I2 Ag3 Ag4 127.66(4) . . ?
I5 Ag3 Ag4 57.56(3) . . ?
P4 Ag4 I4 115.32(9) . . ?
P4 Ag4 I3 123.44(9) . . ?
I4 Ag4 I3 97.33(4) . . ?
P4 Ag4 I5 110.72(8) . . ?
I4 Ag4 I5 102.27(4) . . ?
I3 Ag4 I5 105.12(4) . . ?
P4 Ag4 Ag3 113.81(9) . . ?
I4 Ag4 Ag3 130.79(5) . . ?
I3 Ag4 Ag3 56.26(3) . . ?
I5 Ag4 Ag3 56.63(3) . . ?
Ag2 I1 Hg2 110.53(8) . . ?
Ag2 I1 Ag1 66.57(4) . . ?
Hg2 I1 Ag1 78.48(8) . . ?
Ag2 I1 Hg1 82.50(4) . . ?
Hg2 I1 Hg1 55.81(9) . . ?
Ag1 I1 Hg1 110.18(4) . . ?
Hg1 I2 Ag3 82.78(4) . . ?
Hg1 I2 Ag2 82.51(4) . . ?
Ag3 I2 Ag2 80.45(4) . . ?
Hg2 I3 Ag3 109.94(8) . . ?
Hg2 I3 Ag4 79.72(8) . . ?
Ag3 I3 Ag4 66.76(4) . . ?
Hg2 I3 Hg1 55.60(9) . . ?
Ag3 I3 Hg1 81.92(4) . . ?
Ag4 I3 Hg1 111.45(4) . . ?
Ag1 I4 Ag4 77.39(4) . . ?
Ag1 I4 Hg3 126.81(8) . . ?
Ag4 I4 Hg3 86.30(7) . . ?
Ag1 I4 Hg2 78.64(8) . . ?
Ag4 I4 Hg2 79.64(8) . . ?
Hg3 I4 Hg2 48.52(10) . . ?
Ag3 I5 Ag1 111.29(4) . . ?
Ag3 I5 Ag2 79.81(4) . . ?
Ag1 I5 Ag2 65.29(3) . . ?
Ag3 I5 Ag4 65.82(3) . . ?
Ag1 I5 Ag4 75.00(3) . . ?
Ag2 I5 Ag4 111.80(4) . . ?
I6 Hg1 I2 123.55(6) . . ?
I6 Hg1 I3 119.07(6) . . ?
I2 Hg1 I3 96.07(4) . . ?
I6 Hg1 I1 109.75(5) . . ?
I2 Hg1 I1 95.40(4) . . ?
I3 Hg1 I1 110.07(4) . . ?
I1 Hg2 I3 113.37(12) . . ?
I1 Hg2 I4 98.61(11) . . ?
I3 Hg2 I4 97.77(11) . . ?
I7 Hg3 I8 146.0(2) . . ?
I7 Hg3 I4 108.72(16) . . ?
I8 Hg3 I4 102.10(18) . . ?
O1Q P1 C2Q1 103.9(4) . . ?
O1Q P1 C3Q1 100.1(4) . . ?
C2Q1 P1 C3Q1 105.1(4) . . ?
O1Q P1 Ag1 116.1(3) . . ?
C2Q1 P1 Ag1 117.6(3) . . ?
C3Q1 P1 Ag1 112.1(3) . . ?
O2Q P2 C4Q1 104.1(4) . . ?
O2Q P2 C5Q1 98.4(4) . . ?
C4Q1 P2 C5Q1 105.9(4) . . ?
O2Q P2 Ag2 113.7(3) . . ?
C4Q1 P2 Ag2 119.5(3) . . ?
C5Q1 P2 Ag2 112.7(3) . . ?
O1S P3 C3S1 103.5(4) . . ?
O1S P3 C2S1 99.7(4) . . ?
C3S1 P3 C2S1 104.5(4) . . ?
O1S P3 Ag3 113.6(3) . . ?
C3S1 P3 Ag3 120.2(3) . . ?
C2S1 P3 Ag3 113.0(3) . . ?
O2S P4 C4S1 98.5(4) . . ?
O2S P4 C5S1 102.7(5) . . ?
C4S1 P4 C5S1 104.7(5) . . ?
O2S P4 Ag4 115.6(3) . . ?
C4S1 P4 Ag4 110.8(4) . . ?
C5S1 P4 Ag4 121.6(3) . . ?
C1Q O1Q P1 122.5(6) . . ?
C5Q O2Q P2 121.2(6) . . ?
C10R O1R C1R 117.9(10) . . ?
C17R O3R C5R 123.2(11) . . ?
C1S O1S P3 124.0(7) . . ?
C5S O2S P4 122.4(7) . . ?
C10T O1T C1T 120.6(8) . . ?
C17T O3T C5T 118.6(8) . . ?
C2Q C1Q O1Q 118.4(9) . . ?
C2Q C1Q C6Q 120.6(10) . . ?
O1Q C1Q C6Q 120.8(9) . . ?
C1Q C2Q C3Q 117.8(9) . . ?
C1Q C2Q C7T 118.8(9) . . ?
C3Q C2Q C7T 123.3(9) . . ?
C2Q C3Q C4Q 124.3(10) . . ?
C3Q C4Q C5Q 115.3(9) . . ?
C3Q C4Q C7Q 124.4(9) . . ?
C5Q C4Q C7Q 120.1(9) . . ?
C6Q C5Q O2Q 123.3(9) . . ?
C6Q C5Q C4Q 122.4(9) . . ?
O2Q C5Q C4Q 113.9(8) . . ?
C5Q C6Q C1Q 119.3(9) . . ?
C4Q C7Q C2R 113.3(8) . . ?
C4Q C7Q C8Q 116.0(9) . . ?
C2R C7Q C8Q 106.6(8) . . ?
C9Q C8Q C7Q 110.9(9) . . ?
C1Q1 C9Q C8Q 113.5(10) . . ?
C1Q2 C1Q1 C1Q6 120.0 . . ?
C1Q2 C1Q1 C9Q 119.7(7) . . ?
C1Q6 C1Q1 C9Q 120.3(7) . . ?
C1Q1 C1Q2 C1Q3 120.0 . . ?
C1Q4 C1Q3 C1Q2 120.0 . . ?
C1Q5 C1Q4 C1Q3 120.0 . . ?
C1Q4 C1Q5 C1Q6 120.0 . . ?
C1Q5 C1Q6 C1Q1 120.0 . . ?
C2Q2 C2Q1 C2Q6 120.0 . . ?
C2Q2 C2Q1 P1 119.1(5) . . ?
C2Q6 C2Q1 P1 120.8(5) . . ?
C2Q3 C2Q2 C2Q1 120.0 . . ?
C2Q2 C2Q3 C2Q4 120.0 . . ?
C2Q5 C2Q4 C2Q3 120.0 . . ?
C2Q4 C2Q5 C2Q6 120.0 . . ?
C2Q5 C2Q6 C2Q1 120.0 . . ?
C3Q2 C3Q1 C3Q6 120.0 . . ?
C3Q2 C3Q1 P1 122.5(5) . . ?
C3Q6 C3Q1 P1 117.5(5) . . ?
C3Q3 C3Q2 C3Q1 120.0 . . ?
C3Q2 C3Q3 C3Q4 120.0 . . ?
C3Q5 C3Q4 C3Q3 120.0 . . ?
C3Q4 C3Q5 C3Q6 120.0 . . ?
C3Q5 C3Q6 C3Q1 120.0 . . ?
C4Q2 C4Q1 C4Q6 120.0 . . ?
C4Q2 C4Q1 P2 118.6(5) . . ?
C4Q6 C4Q1 P2 121.3(5) . . ?
C4Q3 C4Q2 C4Q1 120.0 . . ?
C4Q2 C4Q3 C4Q4 120.0 . . ?
C4Q5 C4Q4 C4Q3 120.0 . . ?
C4Q4 C4Q5 C4Q6 120.0 . . ?
C4Q5 C4Q6 C4Q1 120.0 . . ?
C5Q2 C5Q1 C5Q6 120.0 . . ?
C5Q2 C5Q1 P2 116.9(5) . . ?
C5Q6 C5Q1 P2 123.1(5) . . ?
C5Q3 C5Q2 C5Q1 120.0 . . ?
C5Q2 C5Q3 C5Q4 120.0 . . ?
C5Q3 C5Q4 C5Q5 120.0 . . ?
C5Q6 C5Q5 C5Q4 120.0 . . ?
C5Q5 C5Q6 C5Q1 120.0 . . ?
O1R C1R C6R 118.8(10) . . ?
O1R C1R C2R 121.3(11) . . ?
C6R C1R C2R 119.9(11) . . ?
C3R C2R C1R 117.4(10) . . ?
C3R C2R C7Q 122.9(10) . . ?
C1R C2R C7Q 119.6(10) . . ?
C4R C3R C2R 124.3(11) . . ?
C3R C4R C5R 117.2(11) . . ?
C3R C4R C7R 122.9(10) . . ?
C5R C4R C7R 119.8(10) . . ?
C6R C5R O3R 121.9(10) . . ?
C6R C5R C4R 120.7(11) . . ?
O3R C5R C4R 117.4(11) . . ?
C5R C6R C1R 120.5(10) . . ?
C2S C7R C4R 112.1(9) . . ?
C2S C7R C8RX 114.8(10) . . ?
C4R C7R C8RX 106.5(9) . . ?
C9RX C8RX C7R 117.8(16) . . ?
C1RX C9RX C8RX 111(2) . . ?
C1R2 C1RX C1R6 120.0 . . ?
C1R2 C1RX C9RX 128(2) . . ?
C1R6 C1RX C9RX 112(2) . . ?
C1RX C1R2 C1R3 120.0 . . ?
C1R2 C1R3 C1R4 120.0 . . ?
C1R5 C1R4 C1R3 120.0 . . ?
C1R6 C1R5 C1R4 120.0 . . ?
C1R5 C1R6 C1RX 120.0 . . ?
C1R2 C1RY C1R6 120.0 . . ?
C1R2 C1RY C9RY 120(2) . . ?
C1R6 C1RY C9RY 120(2) . . ?
C1RY C1R2 C1R3 120.0 . . ?
C1R2 C1R3 C1R4 120.0 . . ?
C1R5 C1R4 C1R3 120.0 . . ?
C1R4 C1R5 C1R6 120.0 . . ?
C1R5 C1R6 C1RY 120.0 . . ?
O2R C10R O1R 122.3(15) . . ?
O2R C10R C11R 124.0(16) . . ?
O1R C10R C11R 112.3(13) . . ?
C16R C11R C10R 105(2) . . ?
C16R C11R C12R 125(3) . . ?
C10R C11R C12R 106.9(18) . . ?
C13R C12R C11R 108(3) . . ?
C12R C13R C14R 91(3) . . ?
C15R C14R C13R 122(4) . . ?
C14R C15R C16R 124(3) . . ?
C11R C16R C15R 99(3) . . ?
O4R C17R O3R 119.5(17) . . ?
O4R C17R C18R 125.5(18) . . ?
O3R C17R C18R 114.8(16) . . ?
C23R C18R C17R 111.1(17) . . ?
C23R C18R C19R 107.0(19) . . ?
C17R C18R C19R 115.7(19) . . ?
C18R C19R C20R 105(2) . . ?
C19R C20R C21R 88(2) . . ?
C22R C21R C20R 103(2) . . ?
C23R C22R C21R 98(2) . . ?
C18R C23R C22R 110.9(18) . . ?
O1S C1S C2S 115.9(10) . . ?
O1S C1S C6S 121.3(10) . . ?
C2S C1S C6S 122.7(10) . . ?
C1S C2S C3S 116.5(10) . . ?
C1S C2S C7R 119.3(9) . . ?
C3S C2S C7R 124.2(9) . . ?
C4S C3S C2S 123.0(10) . . ?
C5S C4S C3S 116.6(10) . . ?
C5S C4S C7S 120.2(10) . . ?
C3S C4S C7S 123.0(10) . . ?
C6S C5S C4S 125.1(10) . . ?
C6S C5S O2S 119.8(10) . . ?
C4S C5S O2S 115.1(9) . . ?
C5S C6S C1S 116.1(10) . . ?
C4S C7S C8S 114.4(9) . . ?
C4S C7S C2T 109.8(8) . . ?
C8S C7S C2T 107.8(9) . . ?
C7S C8S C9S 112.7(10) . . ?
C1S1 C9S C8S 116.3(12) . . ?
C1S2 C1S1 C1S6 120.0 . . ?
C1S2 C1S1 C9S 120.6(8) . . ?
C1S6 C1S1 C9S 119.2(8) . . ?
C1S1 C1S2 C1S3 120.0 . . ?
C1S4 C1S3 C1S2 120.0 . . ?
C1S5 C1S4 C1S3 120.0 . . ?
C1S4 C1S5 C1S6 120.0 . . ?
C1S5 C1S6 C1S1 120.0 . . ?
C2S2 C2S1 C2S6 120.0 . . ?
C2S2 C2S1 P3 123.3(5) . . ?
C2S6 C2S1 P3 116.7(5) . . ?
C2S3 C2S2 C2S1 120.0 . . ?
C2S2 C2S3 C2S4 120.0 . . ?
C2S5 C2S4 C2S3 120.0 . . ?
C2S6 C2S5 C2S4 120.0 . . ?
C2S5 C2S6 C2S1 120.0 . . ?
C3S2 C3S1 C3S6 120.0 . . ?
C3S2 C3S1 P3 119.8(5) . . ?
C3S6 C3S1 P3 120.2(5) . . ?
C3S3 C3S2 C3S1 120.0 . . ?
C3S2 C3S3 C3S4 120.0 . . ?
C3S5 C3S4 C3S3 120.0 . . ?
C3S4 C3S5 C3S6 120.0 . . ?
C3S5 C3S6 C3S1 120.0 . . ?
C4S2 C4S1 C4S6 120.0 . . ?
C4S2 C4S1 P4 123.0(6) . . ?
C4S6 C4S1 P4 116.9(6) . . ?
C4S1 C4S2 C4S3 120.0 . . ?
C4S4 C4S3 C4S2 120.0 . . ?
C4S5 C4S4 C4S3 120.0 . . ?
C4S4 C4S5 C4S6 120.0 . . ?
C4S5 C4S6 C4S1 120.0 . . ?
C5S2 C5S1 C5S6 120.0 . . ?
C5S2 C5S1 P4 120.1(6) . . ?
C5S6 C5S1 P4 119.4(6) . . ?
C5S3 C5S2 C5S1 120.0 . . ?
C5S2 C5S3 C5S4 120.0 . . ?
C5S3 C5S4 C5S5 120.0 . . ?
C5S4 C5S5 C5S6 120.0 . . ?
C5S5 C5S6 C5S1 120.0 . . ?
C2T C1T C6T 124.0(10) . . ?
C2T C1T O1T 116.8(9) . . ?
C6T C1T O1T 119.0(10) . . ?
C1T C2T C3T 117.0(9) . . ?
C1T C2T C7S 122.9(10) . . ?
C3T C2T C7S 119.9(10) . . ?
C2T C3T C4T 123.6(10) . . ?
C3T C4T C5T 116.0(8) . . ?
C3T C4T C7T 121.4(9) . . ?
C5T C4T C7T 122.2(9) . . ?
O3T C5T C6T 120.7(9) . . ?
O3T C5T C4T 117.5(9) . . ?
C6T C5T C4T 121.7(9) . . ?
C1T C6T C5T 117.6(10) . . ?
C4T C7T C2Q 113.7(9) . . ?
C4T C7T C8T 110.4(8) . . ?
C2Q C7T C8T 111.8(9) . . ?
C9T C8T C7T 113.0(9) . . ?
C1T1 C9T C8T 110.8(9) . . ?
C1T2 C1T1 C1T6 120.0 . . ?
C1T2 C1T1 C9T 121.6(8) . . ?
C1T6 C1T1 C9T 118.4(8) . . ?
C1T3 C1T2 C1T1 120.0 . . ?
C1T2 C1T3 C1T4 120.0 . . ?
C1T5 C1T4 C1T3 120.0 . . ?
C1T4 C1T5 C1T6 120.0 . . ?
C1T5 C1T6 C1T1 120.0 . . ?
O2T C10T O1T 123.1(11) . . ?
O2T C10T C11T 125.1(10) . . ?
O1T C10T C11T 111.5(10) . . ?
C16T C11T C10T 113.0(10) . . ?
C16T C11T C12T 110.4(12) . . ?
C10T C11T C12T 112.2(11) . . ?
C13T C12T C11T 114.2(14) . . ?
C14T C13T C12T 110.1(15) . . ?
C15T C14T C13T 111.3(16) . . ?
C14T C15T C16T 113.5(17) . . ?
C11T C16T C15T 109.4(14) . . ?
O4T C17T O3T 123.5(10) . . ?
O4T C17T C18T 125.6(10) . . ?
O3T C17T C18T 110.9(9) . . ?
C23T C18T C17T 110.0(10) . . ?
C23T C18T C19T 112.8(11) . . ?
C17T C18T C19T 109.0(10) . . ?
C20T C19T C18T 108.2(13) . . ?
C21T C20T C19T 108.9(13) . . ?
C20T C21T C22T 107.7(13) . . ?
C23T C22T C21T 109.1(14) . . ?
C22T C23T C18T 113.7(12) . . ?
C501 C500 Cl50 113(2) . . ?
C500 C501 Cl51 107(2) . . ?
C600 C601 Cl61 116(4) . . ?
C601 C600 Cl60 103(4) . . ?
C700 C701 Cl71 106(3) . . ?
C701 C700 Cl70 102(3) . . ?
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 P1 2.453(3) . ?
Ag1 I4 2.8397(13) . ?
Ag1 I1 2.9080(13) . ?
Ag1 I5 2.9234(13) . ?
Ag1 Ag2 3.1571(15) . ?
Ag2 P2 2.434(3) . ?
Ag2 I1 2.8442(14) . ?
Ag2 I2 2.9096(14) . ?
Ag2 I5 2.9292(13) . ?
Ag3 P3 2.438(3) . ?
Ag3 I3 2.8866(14) . ?
Ag3 I2 2.9009(14) . ?
Ag3 I5 2.9198(13) . ?
Ag3 Ag4 3.1895(15) . ?
Ag4 P4 2.450(3) . ?
Ag4 I4 2.8797(14) . ?
Ag4 I3 2.9102(14) . ?
Ag4 I5 2.9506(13) . ?
I1 Hg2 2.845(4) . ?
I1 Hg1 2.9131(12) . ?
I2 Hg1 2.8477(14) . ?
I3 Hg2 2.867(4) . ?
I3 Hg1 2.9116(14) . ?
I4 Hg3 2.895(3) . ?
I4 Hg2 2.903(4) . ?
Hg1 I6 2.6595(18) . ?
Hg3 I7 2.635(6) . ?
Hg3 I8 2.654(7) . ?
P1 O1Q 1.638(7) . ?
P1 C2Q1 1.800(6) . ?
P1 C3Q1 1.807(6) . ?
P2 O2Q 1.654(7) . ?
P2 C4Q1 1.794(7) . ?
P2 C5Q1 1.816(7) . ?
P3 O1S 1.616(9) . ?
P3 C3S1 1.812(7) . ?
P3 C2S1 1.815(7) . ?
P4 O2S 1.651(9) . ?
P4 C4S1 1.790(8) . ?
P4 C5S1 1.821(8) . ?
O1Q C1Q 1.417(13) . ?
O2Q C5Q 1.375(11) . ?
O1R C10R 1.335(18) . ?
O1R C1R 1.389(13) . ?
O2R C10R 1.245(18) . ?
O3R C17R 1.37(2) . ?
O3R C5R 1.407(14) . ?
O4R C17R 1.28(2) . ?
O1S C1S 1.393(13) . ?
O2S C5S 1.418(13) . ?
O1T C10T 1.312(13) . ?
O1T C1T 1.436(12) . ?
O2T C10T 1.210(14) . ?
O3T C17T 1.356(13) . ?
O3T C5T 1.385(12) . ?
O4T C17T 1.184(13) . ?
C1Q C2Q 1.369(15) . ?
C1Q C6Q 1.430(14) . ?
C2Q C3Q 1.386(14) . ?
C2Q C7T 1.535(14) . ?
C3Q C4Q 1.381(14) . ?
C4Q C5Q 1.434(14) . ?
C4Q C7Q 1.487(14) . ?
C5Q C6Q 1.333(14) . ?
C7Q C2R 1.550(14) . ?
C7Q C8Q 1.575(15) . ?
C8Q C9Q 1.521(16) . ?
C9Q C1Q1 1.500(13) . ?
C1Q1 C1Q2 1.3900 . ?
C1Q1 C1Q6 1.3900 . ?
C1Q2 C1Q3 1.3900 . ?
C1Q3 C1Q4 1.3900 . ?
C1Q4 C1Q5 1.3900 . ?
C1Q5 C1Q6 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 1.402(16) . ?
C1R C2R 1.404(15) . ?
C2R C3R 1.381(16) . ?
C3R C4R 1.355(15) . ?
C4R C5R 1.426(16) . ?
C4R C7R 1.515(17) . ?
C5R C6R 1.355(17) . ?
C7R C2S 1.494(15) . ?
C7R C8RX 1.556(17) . ?
C8RX C9RX 1.53(3) . ?
C9RX C1RX 1.53(3) . ?
C1RX C1R2 1.3900 . ?
C1RX C1R6 1.3900 . ?
C1R2 C1R3 1.3900 . ?
C1R3 C1R4 1.3900 . ?
C1R4 C1R5 1.3900 . ?
C1R5 C1R6 1.3900 . ?
C9RY C1RY 1.51(3) . ?
C1RY C1R2 1.3900 . ?
C1RY C1R6 1.3900 . ?
C1R2 C1R3 1.3900 . ?
C1R3 C1R4 1.3900 . ?
C1R4 C1R5 1.3900 . ?
C1R5 C1R6 1.3900 . ?
C10R C11R 1.50(2) . ?
C11R C16R 1.45(3) . ?
C11R C12R 1.59(3) . ?
C12R C13R 1.55(3) . ?
C13R C14R 1.55(3) . ?
C14R C15R 1.50(3) . ?
C15R C16R 1.61(3) . ?
C17R C18R 1.43(2) . ?
C18R C23R 1.47(2) . ?
C18R C19R 1.54(3) . ?
C19R C20R 1.58(3) . ?
C20R C21R 1.66(3) . ?
C21R C22R 1.53(3) . ?
C22R C23R 1.56(3) . ?
C1S C2S 1.400(15) . ?
C1S C6S 1.443(16) . ?
C2S C3S 1.416(15) . ?
C3S C4S 1.408(15) . ?
C4S C5S 1.391(15) . ?
C4S C7S 1.502(15) . ?
C5S C6S 1.368(15) . ?
C7S C8S 1.519(15) . ?
C7S C2T 1.581(14) . ?
C8S C9S 1.548(16) . ?
C9S C1S1 1.511(17) . ?
C1S1 C1S2 1.3900 . ?
C1S1 C1S6 1.3900 . ?
C1S2 C1S3 1.3900 . ?
C1S3 C1S4 1.3900 . ?
C1S4 C1S5 1.3900 . ?
C1S5 C1S6 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 C2T 1.349(15) . ?
C1T C6T 1.377(15) . ?
C2T C3T 1.385(14) . ?
C3T C4T 1.389(14) . ?
C4T C5T 1.411(14) . ?
C4T C7T 1.500(14) . ?
C5T C6T 1.387(15) . ?
C7T C8T 1.566(15) . ?
C8T C9T 1.540(15) . ?
C9T C1T1 1.490(13) . ?
C1T1 C1T2 1.3900 . ?
C1T1 C1T6 1.3900 . ?
C1T2 C1T3 1.3900 . ?
C1T3 C1T4 1.3900 . ?
C1T4 C1T5 1.3900 . ?
C1T5 C1T6 1.3900 . ?
C10T C11T 1.515(16) . ?
C11T C16T 1.483(17) . ?
C11T C12T 1.527(18) . ?
C12T C13T 1.53(2) . ?
C13T C14T 1.48(2) . ?
C14T C15T 1.49(2) . ?
C15T C16T 1.48(2) . ?
C17T C18T 1.524(15) . ?
C18T C23T 1.488(17) . ?
C18T C19T 1.554(18) . ?
C19T C20T 1.52(2) . ?
C20T C21T 1.51(2) . ?
C21T C22T 1.61(3) . ?
C22T C23T 1.469(19) . ?
C500 C501 1.44(3) . ?
C500 Cl50 1.82(2) . ?
C501 Cl51 1.98(3) . ?
Cl60 C600 1.70(3) . ?
Cl61 C601 1.59(3) . ?
C601 C600 1.53(4) . ?
Cl71 C701 1.65(3) . ?
Cl70 C700 1.82(3) . ?
C701 C700 1.40(3) . ?
