#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/27/4312701.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_4312701
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            'C130.6 H105.2 Ag2 Br4 Cl5.2 Hg O12 P4 S4'
_chemical_formula_weight         3038.98
_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                97.4400(10)
_cell_angle_beta                 103.3270(10)
_cell_angle_gamma                91.8710(10)
_cell_formula_units_Z            2
_cell_length_a                   16.3074(2)
_cell_length_b                   19.5444(2)
_cell_length_c                   23.4087(3)
_cell_measurement_temperature    200(2)
_cell_volume                     7183.63(15)
_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  0.056
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_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            84147
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    2.700
_exptl_absorpt_correction_T_max  0.6143
_exptl_absorpt_correction_T_min  0.3898
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3022
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.498
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1246
_refine_ls_number_reflns         24376
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1527P)²+32.1439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2301
_refine_ls_wR_factor_ref         0.2562
_reflns_number_gt                17031
_reflns_number_total             24376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034822jsi20030714_034926_3.cif
_cod_data_source_block           7d
_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        'C130.60 H105.20 Ag2 Br4 Cl5.20 Hg O12 P4 S4'
_cod_database_code               4312701
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 -1.40803(3) 0.69842(2) -1.529346(18) 0.05396(16) Uani 1 1 d . . .
Ag1 Ag -1.18453(4) 0.76368(4) -1.39926(3) 0.0433(2) Uani 1 1 d . . .
Ag2 Ag -1.31972(4) 0.78031(4) -1.28587(3) 0.04171(19) Uani 1 1 d . . .
Br1 Br -1.34685(6) 0.74837(6) -1.40070(4) 0.0527(3) Uani 1 1 d . A .
Br2 Br -1.4892(7) 0.8041(4) -1.5501(4) 0.0832(14) Uani 0.60 1 d P A 1
Br5 Br -1.4973(12) 0.7909(9) -1.5705(7) 0.138(6) Uani 0.40 1 d P A 2
Br3 Br -1.48682(8) 0.59230(6) -1.51502(6) 0.0705(4) Uani 1 1 d . A .
Br4 Br -1.25511(7) 0.69574(6) -1.53898(5) 0.0611(3) Uani 1 1 d . A .
P1 P -1.10958(14) 0.65924(12) -1.38178(10) 0.0351(5) Uani 1 1 d . A .
P2 P -1.30929(15) 0.68915(12) -1.22498(10) 0.0383(5) Uani 1 1 d . A .
P3 P -1.33827(13) 0.90070(12) -1.25681(9) 0.0327(5) Uani 1 1 d . A .
P4 P -1.12526(13) 0.87844(12) -1.40334(9) 0.0329(5) Uani 1 1 d . A .
O1Q O -1.0395(4) 0.6611(3) -1.3189(2) 0.0404(14) Uani 1 1 d . . .
O2Q O -1.2179(4) 0.6840(3) -1.1793(3) 0.0416(15) Uani 1 1 d . . .
O1R O -0.8023(4) 0.6935(3) -1.3215(3) 0.0431(15) Uani 1 1 d . . .
O2R O -0.6697(5) 0.7135(5) -1.2669(4) 0.076(3) Uani 1 1 d . . .
O3R O -0.8192(3) 0.9372(3) -1.3333(3) 0.0379(14) Uani 1 1 d . . .
O4R O -0.6786(4) 0.9254(4) -1.3115(4) 0.066(2) Uani 1 1 d . . .
O1S O -1.2545(3) 0.9446(3) -1.2142(2) 0.0369(14) Uani 1 1 d . . .
O2S O -1.0608(3) 0.9187(3) -1.3431(2) 0.0364(14) Uani 1 1 d . . .
O1T O -1.1812(4) 0.7429(3) -1.0002(3) 0.0463(16) Uani 1 1 d . A .
O2T O -1.1112(6) 0.7869(5) -0.9075(3) 0.077(3) Uani 1 1 d . D .
O3T O -1.2294(4) 0.9762(3) -1.0325(2) 0.0379(14) Uani 1 1 d . . .
O4T O -1.1438(4) 1.0145(4) -0.9427(3) 0.0520(17) Uani 1 1 d . . .
C1Q C -1.0533(5) 0.6790(4) -1.2632(4) 0.0328(18) Uani 1 1 d . A .
C2Q C -0.9810(5) 0.6980(4) -1.2177(4) 0.0332(18) Uani 1 1 d . . .
C3Q C -0.9930(6) 0.7131(4) -1.1605(4) 0.038(2) Uani 1 1 d . A .
H3QA H -0.9447 0.7265 -1.1290 0.045 Uiso 1 1 calc R . .
C4Q C -1.0710(5) 0.7098(4) -1.1466(4) 0.0334(19) Uani 1 1 d . . .
C5Q C -1.1410(5) 0.6905(5) -1.1944(4) 0.037(2) Uani 1 1 d . A .
C6Q C -1.1337(5) 0.6751(4) -1.2525(4) 0.0362(19) Uani 1 1 d . . .
H6QA H -1.1822 0.6622 -1.2840 0.043 Uiso 1 1 calc R A .
C7Q C -0.8957(5) 0.6981(5) -1.2328(4) 0.041(2) Uani 1 1 d . A .
H7QA H -0.8980 0.6576 -1.2641 0.050 Uiso 1 1 calc R B 1
C8Q1 C -0.8221(6) 0.6884(5) -1.1801(5) 0.047(2) Uani 0.35 1 d PD A 1
H8QA H -0.7682 0.7010 -1.1899 0.057 Uiso 0.35 1 calc PR A 1
H8QB H -0.8269 0.7208 -1.1450 0.057 Uiso 0.35 1 calc PR A 1
C9Q1 C -0.819(2) 0.6168(15) -1.1642(15) 0.038(10) Uiso 0.35 1 d PD A 1
H9QA H -0.8091 0.5841 -1.1976 0.045 Uiso 0.35 1 calc PR A 1
H9QB H -0.8735 0.6023 -1.1561 0.045 Uiso 0.35 1 calc PR A 1
C1Q1 C -0.7464(14) 0.6160(14) -1.1083(11) 0.049(7) Uiso 0.35 1 d PGD A 1
C1Q2 C -0.7247(17) 0.6351(17) -1.0471(11) 0.16(3) Uiso 0.35 1 d PG A 1
H1QA H -0.7641 0.6567 -1.0276 0.194 Uiso 0.35 1 calc PR A 1
C1Q3 C -0.645(2) 0.6224(18) -1.0145(10) 0.098(13) Uiso 0.35 1 d PG A 1
H1QB H -0.6306 0.6354 -0.9727 0.118 Uiso 0.35 1 calc PR A 1
C1Q4 C -0.5877(15) 0.5908(19) -1.0430(16) 0.116(16) Uiso 0.35 1 d PG A 1
H1QC H -0.5335 0.5822 -1.0207 0.139 Uiso 0.35 1 calc PR A 1
C1Q5 C -0.609(2) 0.572(2) -1.1041(17) 0.16(3) Uiso 0.35 1 d PG A 1
H1QD H -0.5700 0.5502 -1.1236 0.194 Uiso 0.35 1 calc PR A 1
C1Q6 C -0.689(2) 0.5844(19) -1.1368(11) 0.23(4) Uiso 0.35 1 d PG A 1
H1QE H -0.7035 0.5714 -1.1786 0.277 Uiso 0.35 1 calc PR A 1
C8QA C -0.8221(6) 0.6884(5) -1.1801(5) 0.047(2) Uani 0.65 1 d PD A 2
H8QC H -0.7685 0.6899 -1.1931 0.057 Uiso 0.65 1 calc PR A 2
H8QD H -0.8187 0.7273 -1.1479 0.057 Uiso 0.65 1 calc PR A 2
C9QA C -0.8317(19) 0.6201(11) -1.1556(11) 0.078(11) Uiso 0.65 1 d PD A 2
H9QC H -0.8797 0.6217 -1.1363 0.094 Uiso 0.65 1 calc PR A 2
H9QD H -0.7799 0.6146 -1.1252 0.094 Uiso 0.65 1 calc PR A 2
C1QA C -0.8469(19) 0.5574(11) -1.2052(9) 0.117(9) Uiso 0.65 1 d PGD A 2
C1QB C -0.9254(16) 0.5211(15) -1.2233(12) 0.24(2) Uiso 0.65 1 d PG A 2
H1QF H -0.9688 0.5331 -1.2036 0.285 Uiso 0.65 1 calc PR A 2
C1QC C -0.9403(13) 0.4672(14) -1.2702(12) 0.25(3) Uiso 0.65 1 d PG A 2
H1QG H -0.9939 0.4424 -1.2825 0.299 Uiso 0.65 1 calc PR A 2
C1QD C -0.8768(17) 0.4497(10) -1.2990(9) 0.107(8) Uiso 0.65 1 d PG A 2
H1QH H -0.8870 0.4129 -1.3310 0.128 Uiso 0.65 1 calc PR A 2
C1QE C -0.7983(15) 0.4859(14) -1.2809(11) 0.25(3) Uiso 0.65 1 d PG A 2
H1QI H -0.7549 0.4739 -1.3006 0.298 Uiso 0.65 1 calc PR A 2
C1QF C -0.7834(14) 0.5398(13) -1.2341(12) 0.175(15) Uiso 0.65 1 d PG A 2
H1QJ H -0.7298 0.5646 -1.2217 0.210 Uiso 0.65 1 calc PR A 2
C2Q1 C -1.1651(4) 0.5758(3) -1.3919(3) 0.045(2) Uani 1 1 d G . .
C2Q2 C -1.2455(4) 0.5646(3) -1.4291(3) 0.051(2) Uani 1 1 d G A .
H2QA H -1.2727 0.6019 -1.4462 0.062 Uiso 1 1 calc R . .
C2Q3 C -1.2862(4) 0.4989(4) -1.4412(3) 0.068(3) Uani 1 1 d G A .
H2QB H -1.3411 0.4913 -1.4666 0.082 Uiso 1 1 calc R . .
C2Q4 C -1.2464(5) 0.4444(3) -1.4162(4) 0.073(4) Uani 1 1 d G A .
H2QC H -1.2741 0.3995 -1.4244 0.087 Uiso 1 1 calc R . .
C2Q5 C -1.1659(5) 0.4556(3) -1.3789(4) 0.075(4) Uani 1 1 d G A .
H2QD H -1.1387 0.4183 -1.3618 0.089 Uiso 1 1 calc R . .
C2Q6 C -1.1253(4) 0.5213(3) -1.3668(3) 0.059(3) Uani 1 1 d G A .
H2QE H -1.0703 0.5289 -1.3414 0.071 Uiso 1 1 calc R . .
C3Q1 C -1.0384(4) 0.6496(3) -1.4315(3) 0.043(2) Uani 1 1 d G . .
C3Q2 C -1.0467(5) 0.5946(3) -1.4769(3) 0.069(3) Uani 1 1 d G A .
H3QB H -1.0899 0.5589 -1.4823 0.083 Uiso 1 1 calc R . .
C3Q3 C -0.9919(6) 0.5919(4) -1.5146(3) 0.086(4) Uani 1 1 d G A .
H3QC H -0.9976 0.5544 -1.5457 0.103 Uiso 1 1 calc R . .
C3Q4 C -0.9288(5) 0.6442(5) -1.5068(3) 0.079(4) Uani 1 1 d G A .
H3QD H -0.8913 0.6423 -1.5325 0.095 Uiso 1 1 calc R . .
C3Q5 C -0.9205(4) 0.6991(4) -1.4613(4) 0.072(4) Uani 1 1 d G A .
H3QE H -0.8773 0.7348 -1.4560 0.087 Uiso 1 1 calc R . .
C3Q6 C -0.9753(4) 0.7018(3) -1.4237(3) 0.055(3) Uani 1 1 d G A .
H3QF H -0.9696 0.7394 -1.3926 0.066 Uiso 1 1 calc R . .
C4Q1 C -1.3399(5) 0.6016(3) -1.2605(3) 0.050(2) Uani 1 1 d G . .
C4Q2 C -1.3247(7) 0.5460(4) -1.2290(3) 0.121(7) Uani 1 1 d G A .
H4QA H -1.2953 0.5535 -1.1884 0.145 Uiso 1 1 calc R . .
C4Q3 C -1.3524(9) 0.4793(3) -1.2568(4) 0.145(9) Uani 1 1 d G A .
H4QB H -1.3420 0.4412 -1.2353 0.174 Uiso 1 1 calc R . .
C4Q4 C -1.3953(7) 0.4683(3) -1.3162(4) 0.096(5) Uani 1 1 d G A .
H4QC H -1.4143 0.4228 -1.3352 0.115 Uiso 1 1 calc R . .
C4Q5 C -1.4106(5) 0.5240(4) -1.3477(3) 0.066(3) Uani 1 1 d G A .
H4QD H -1.4399 0.5165 -1.3883 0.079 Uiso 1 1 calc R . .
C4Q6 C -1.3829(5) 0.5907(3) -1.3199(3) 0.054(3) Uani 1 1 d G A .
H4QE H -1.3933 0.6287 -1.3414 0.065 Uiso 1 1 calc R . .
C5Q1 C -1.3740(3) 0.7027(4) -1.1718(2) 0.042(2) Uani 1 1 d G . .
C5Q2 C -1.4582(4) 0.7148(4) -1.1934(2) 0.056(3) Uani 1 1 d G A .
H5QA H -1.4794 0.7164 -1.2345 0.067 Uiso 1 1 calc R . .
C5Q3 C -1.5115(3) 0.7245(4) -1.1549(3) 0.064(3) Uani 1 1 d G A .
H5QB H -1.5691 0.7327 -1.1696 0.076 Uiso 1 1 calc R . .
C5Q4 C -1.4805(4) 0.7221(5) -1.0947(3) 0.069(3) Uani 1 1 d G A .
H5QC H -1.5169 0.7287 -1.0683 0.083 Uiso 1 1 calc R . .
C5Q5 C -1.3962(4) 0.7100(5) -1.0731(2) 0.070(3) Uani 1 1 d G A .
H5QD H -1.3750 0.7084 -1.0319 0.084 Uiso 1 1 calc R . .
C5Q6 C -1.3429(3) 0.7003(4) -1.1116(3) 0.057(3) Uani 1 1 d G A .
H5QE H -1.2853 0.6921 -1.0968 0.068 Uiso 1 1 calc R . .
C1R C -0.8357(5) 0.8779(5) -1.3079(4) 0.0333(19) Uani 1 1 d . A .
C2R C -0.8869(5) 0.8856(4) -1.2675(4) 0.0323(18) Uani 1 1 d . . .
C3R C -0.9046(5) 0.8270(4) -1.2442(4) 0.0340(19) Uani 1 1 d . A .
H3RA H -0.9389 0.8308 -1.2163 0.041 Uiso 1 1 calc R . .
C4R C -0.8753(5) 0.7625(5) -1.2591(4) 0.0355(19) Uani 1 1 d . . .
C5R C -0.8258(5) 0.7596(5) -1.3003(4) 0.039(2) Uani 1 1 d . A .
C6R C -0.8044(5) 0.8154(5) -1.3236(4) 0.041(2) Uani 1 1 d . . .
H6RA H -0.7685 0.8116 -1.3504 0.049 Uiso 1 1 calc R A .
C7R C -0.9206(5) 0.9548(4) -1.2500(4) 0.0319(18) Uani 1 1 d . A .
H7RA H -0.9250 0.9817 -1.2840 0.038 Uiso 1 1 calc R . .
C8R C -0.8595(5) 0.9974(5) -1.1952(4) 0.037(2) Uani 1 1 d . . .
H8RA H -0.8881 1.0383 -1.1818 0.045 Uiso 1 1 calc R . .
H8RB H -0.8481 0.9688 -1.1627 0.045 Uiso 1 1 calc R . .
C9R C -0.7764(6) 1.0218(6) -1.2060(4) 0.053(3) Uani 1 1 d . . .
H9RA H -0.7875 1.0480 -1.2402 0.064 Uiso 1 1 calc R . .
H9RB H -0.7455 0.9811 -1.2164 0.064 Uiso 1 1 calc R . .
C1R1 C -0.7212(4) 1.0675(4) -1.1523(3) 0.055(3) Uani 1 1 d G . .
C1R2 C -0.7217(5) 1.1392(4) -1.1471(3) 0.076(4) Uani 1 1 d G . .
H1RA H -0.7583 1.1602 -1.1766 0.092 Uiso 1 1 calc R . .
C1R3 C -0.6687(5) 1.1799(3) -1.0988(4) 0.086(4) Uani 1 1 d G . .
H1RB H -0.6691 1.2289 -1.0953 0.103 Uiso 1 1 calc R . .
C1R4 C -0.6152(5) 1.1491(4) -1.0556(3) 0.094(5) Uani 1 1 d G . .
H1RC H -0.5790 1.1770 -1.0226 0.113 Uiso 1 1 calc R . .
C1R5 C -0.6147(4) 1.0775(5) -1.0608(3) 0.073(4) Uani 1 1 d G . .
H1RD H -0.5781 1.0564 -1.0313 0.088 Uiso 1 1 calc R . .
C1R6 C -0.6677(5) 1.0367(3) -1.1091(3) 0.061(3) Uani 1 1 d G . .
H1RE H -0.6673 0.9877 -1.1126 0.074 Uiso 1 1 calc R . .
C10R C -0.7210(6) 0.6781(6) -1.3053(5) 0.050(2) Uani 1 1 d . . .
C11R C -0.7059(8) 0.6150(6) -1.3400(5) 0.067(3) Uani 1 1 d . . .
C12R C -0.7670(9) 0.5717(6) -1.3862(5) 0.065(3) Uani 1 1 d . . .
H12A H -0.8250 0.5793 -1.3997 0.077 Uiso 1 1 calc R . .
C13R C -0.7236(11) 0.5152(8) -1.4077(7) 0.095(5) Uani 1 1 d . . .
H13A H -0.7504 0.4804 -1.4394 0.114 Uiso 1 1 calc R . .
C14R C -0.6399(11) 0.5150(8) -1.3788(9) 0.114(6) Uani 1 1 d . . .
H14A H -0.6044 0.4792 -1.3868 0.136 Uiso 1 1 calc R . .
S1R S -0.6073(3) 0.5856(3) -1.3275(3) 0.1189(18) Uani 1 1 d . . .
C15R C -0.7373(6) 0.9582(5) -1.3302(4) 0.044(2) Uani 1 1 d . . .
C16R C -0.7311(6) 1.0252(6) -1.3491(4) 0.051(3) Uani 1 1 d . . .
C17R C -0.6553(8) 1.0616(7) -1.3455(6) 0.071(3) Uani 1 1 d . . .
H17A H -0.6008 1.0453 -1.3328 0.086 Uiso 1 1 calc R . .
C18R C -0.6725(10) 1.1282(8) -1.3641(7) 0.090(5) Uani 1 1 d . . .
H18A H -0.6287 1.1610 -1.3651 0.108 Uiso 1 1 calc R . .
C19R C -0.7549(10) 1.1409(7) -1.3800(6) 0.082(4) Uani 1 1 d . . .
H19A H -0.7754 1.1828 -1.3926 0.098 Uiso 1 1 calc R . .
S2R S -0.8175(2) 1.07082(16) -1.37428(15) 0.0672(8) Uani 1 1 d . . .
C1S C -1.1735(5) 0.9411(4) -1.2244(4) 0.0311(18) Uani 1 1 d . A .
C2S C -1.1078(5) 0.9570(4) -1.1744(3) 0.0286(17) Uani 1 1 d . . .
C3S C -1.0261(5) 0.9583(4) -1.1832(4) 0.0292(17) Uani 1 1 d . A .
H3SA H -0.9798 0.9683 -1.1496 0.035 Uiso 1 1 calc R . .
C4S C -1.0093(5) 0.9457(4) -1.2394(3) 0.0277(17) Uani 1 1 d . . .
C5S C -1.0793(5) 0.9288(4) -1.2874(3) 0.0286(17) Uani 1 1 d . A .
C6S C -1.1606(5) 0.9262(4) -1.2806(4) 0.0342(19) Uani 1 1 d . . .
H6SA H -1.2070 0.9143 -1.3139 0.041 Uiso 1 1 calc R A .
C7S C -1.1253(5) 0.9754(5) -1.1137(4) 0.0341(19) Uani 1 1 d . A .
H7SA H -1.1794 0.9992 -1.1197 0.041 Uiso 1 1 calc R . .
C8S C -1.0569(6) 1.0271(5) -1.0708(4) 0.040(2) Uiso 1 1 d . . .
H8SA H -1.0739 1.0378 -1.0328 0.048 Uiso 1 1 calc R A 1
H8SB H -1.0031 1.0040 -1.0624 0.048 Uiso 1 1 calc R A 1
C9S1 C -1.0411(7) 1.0948(6) -1.0933(5) 0.052(2) Uiso 0.50 1 d P A 1
H9SA H -0.9941 1.1231 -1.0648 0.063 Uiso 0.50 1 calc PR A 1
H9SB H -1.0256 1.0854 -1.1319 0.063 Uiso 0.50 1 calc PR A 1
C1S1 C -1.1206(10) 1.1329(9) -1.1002(8) 0.058(6) Uiso 0.50 1 d PG A 1
C1S2 C -1.1407(12) 1.1683(10) -1.0503(7) 0.071(7) Uiso 0.50 1 d PG A 1
H1SA H -1.1064 1.1657 -1.0120 0.085 Uiso 0.50 1 calc PR A 1
C1S3 C -1.2109(14) 1.2077(11) -1.0565(9) 0.112(11) Uiso 0.50 1 d PG A 1
H1SB H -1.2246 1.2319 -1.0224 0.134 Uiso 0.50 1 calc PR A 1
C1S4 C -1.2610(13) 1.2115(13) -1.1126(11) 0.138(16) Uiso 0.50 1 d PG A 1
H1SC H -1.3089 1.2384 -1.1168 0.166 Uiso 0.50 1 calc PR A 1
C1S5 C -1.2409(13) 1.1761(13) -1.1625(8) 0.131(15) Uiso 0.50 1 d PG A 1
H1SD H -1.2751 1.1787 -1.2008 0.158 Uiso 0.50 1 calc PR A 1
C1S6 C -1.1707(13) 1.1367(10) -1.1562(7) 0.076(7) Uiso 0.50 1 d PG A 1
H1SE H -1.1570 1.1125 -1.1903 0.091 Uiso 0.50 1 calc PR A 1
C9SA C -1.0411(7) 1.0948(6) -1.0933(5) 0.052(2) Uiso 0.50 1 d P A 2
H9SC H -1.0068 1.1267 -1.0593 0.063 Uiso 0.50 1 calc PR A 2
H9SD H -1.0058 1.0853 -1.1223 0.063 Uiso 0.50 1 calc PR A 2
C1SA C -1.1139(8) 1.1325(7) -1.1217(7) 0.050(5) Uiso 0.50 1 d PG A 2
C1SB C -1.1645(10) 1.1646(8) -1.0873(6) 0.080(8) Uiso 0.50 1 d PG A 2
H1SF H -1.1474 1.1693 -1.0453 0.096 Uiso 0.50 1 calc PR A 2
C1SC C -1.2402(9) 1.1900(9) -1.1144(8) 0.111(12) Uiso 0.50 1 d PG A 2
H1SG H -1.2748 1.2119 -1.0909 0.133 Uiso 0.50 1 calc PR A 2
C1SD C -1.2653(9) 1.1832(9) -1.1759(8) 0.16(2) Uiso 0.50 1 d PG A 2
H1SH H -1.3170 1.2005 -1.1944 0.192 Uiso 0.50 1 calc PR A 2
C1SE C -1.2147(10) 1.1511(9) -1.2103(6) 0.112(11) Uiso 0.50 1 d PG A 2
H1SI H -1.2318 1.1465 -1.2523 0.135 Uiso 0.50 1 calc PR A 2
C1SF C -1.1389(9) 1.1258(8) -1.1832(6) 0.065(6) Uiso 0.50 1 d PG A 2
H1SJ H -1.1043 1.1038 -1.2067 0.078 Uiso 0.50 1 calc PR A 2
C2S1 C -1.4062(3) 0.9071(4) -1.2062(2) 0.036(2) Uani 1 1 d G . .
C2S2 C -1.3724(3) 0.8989(4) -1.1475(2) 0.053(3) Uani 1 1 d G A .
H2SA H -1.3138 0.8929 -1.1344 0.063 Uiso 1 1 calc R . .
C2S3 C -1.4243(4) 0.8994(4) -1.1080(2) 0.057(3) Uani 1 1 d G A .
H2SB H -1.4012 0.8938 -1.0679 0.069 Uiso 1 1 calc R . .
C2S4 C -1.5100(4) 0.9082(5) -1.1272(3) 0.071(3) Uani 1 1 d G A .
H2SC H -1.5455 0.9086 -1.1002 0.085 Uiso 1 1 calc R . .
C2S5 C -1.5438(3) 0.9165(5) -1.1859(3) 0.077(4) Uani 1 1 d G A .
H2SD H -1.6024 0.9225 -1.1990 0.092 Uiso 1 1 calc R . .
C2S6 C -1.4919(3) 0.9159(5) -1.2254(2) 0.062(3) Uani 1 1 d G A .
H2SE H -1.5150 0.9216 -1.2655 0.075 Uiso 1 1 calc R . .
C3S1 C -1.3813(4) 0.9558(3) -1.3109(2) 0.039(2) Uani 1 1 d G . .
C3S2 C -1.4243(5) 0.9247(3) -1.3672(3) 0.056(3) Uani 1 1 d G A .
H3SB H -1.4284 0.8758 -1.3767 0.068 Uiso 1 1 calc R . .
C3S3 C -1.4612(5) 0.9653(4) -1.4095(2) 0.077(4) Uani 1 1 d G A .
H3SC H -1.4906 0.9441 -1.4479 0.092 Uiso 1 1 calc R . .
C3S4 C -1.4551(5) 1.0369(4) -1.3956(3) 0.069(3) Uani 1 1 d G A .
H3SD H -1.4804 1.0646 -1.4245 0.082 Uiso 1 1 calc R . .
C3S5 C -1.4122(5) 1.0679(3) -1.3394(3) 0.070(3) Uani 1 1 d G A .
H3SE H -1.4081 1.1169 -1.3299 0.084 Uiso 1 1 calc R . .
C3S6 C -1.3753(4) 1.0274(3) -1.2970(3) 0.059(3) Uani 1 1 d G A .
H3SF H -1.3459 1.0486 -1.2586 0.071 Uiso 1 1 calc R . .
C4S1 C -1.1962(4) 0.9436(3) -1.4277(3) 0.038(2) Uani 1 1 d G . .
C4S2 C -1.1792(4) 1.0132(3) -1.4049(3) 0.060(3) Uani 1 1 d G A .
H4SA H -1.1313 1.0275 -1.3733 0.071 Uiso 1 1 calc R . .
C4S3 C -1.2324(5) 1.0620(3) -1.4284(4) 0.080(4) Uani 1 1 d G A .
H4SB H -1.2208 1.1096 -1.4129 0.096 Uiso 1 1 calc R . .
C4S4 C -1.3026(5) 1.0411(4) -1.4747(4) 0.084(4) Uani 1 1 d G A .
H4SC H -1.3389 1.0744 -1.4908 0.101 Uiso 1 1 calc R . .
C4S5 C -1.3196(4) 0.9714(5) -1.4974(3) 0.091(5) Uani 1 1 d G A .
H4SD H -1.3675 0.9572 -1.5290 0.109 Uiso 1 1 calc R . .
C4S6 C -1.2664(4) 0.9227(3) -1.4739(3) 0.063(3) Uani 1 1 d G A .
H4SE H -1.2780 0.8751 -1.4895 0.075 Uiso 1 1 calc R . .
C5S1 C -1.0543(4) 0.8765(3) -1.4526(2) 0.0353(19) Uani 1 1 d G . .
C5S2 C -0.9882(4) 0.9259(3) -1.4455(3) 0.059(3) Uani 1 1 d G A .
H5SA H -0.9766 0.9613 -1.4124 0.071 Uiso 1 1 calc R . .
C5S3 C -0.9390(4) 0.9233(4) -1.4869(3) 0.076(4) Uani 1 1 d G A .
H5SB H -0.8938 0.9571 -1.4821 0.092 Uiso 1 1 calc R . .
C5S4 C -0.9560(5) 0.8714(4) -1.5354(3) 0.067(3) Uani 1 1 d G A .
H5SC H -0.9223 0.8697 -1.5636 0.081 Uiso 1 1 calc R . .
C5S5 C -1.0221(5) 0.8220(4) -1.5424(3) 0.074(4) Uani 1 1 d G A .
H5SD H -1.0337 0.7865 -1.5756 0.089 Uiso 1 1 calc R . .
C5S6 C -1.0713(4) 0.8245(3) -1.5011(3) 0.059(3) Uani 1 1 d G A .
H5SE H -1.1165 0.7908 -1.5059 0.071 Uiso 1 1 calc R . .
C1T C -1.1619(6) 0.8013(5) -1.0248(4) 0.041(2) Uani 1 1 d . A .
C2T C -1.1171(5) 0.7923(5) -1.0683(4) 0.0350(19) Uani 1 1 d . . .
C3T C -1.1050(5) 0.8487(4) -1.0971(4) 0.0347(19) Uani 1 1 d . A .
H3TA H -1.0736 0.8438 -1.1268 0.042 Uiso 1 1 calc R . .
C4T C -1.1385(5) 0.9134(5) -1.0831(4) 0.0336(19) Uani 1 1 d . . .
C5T C -1.1841(5) 0.9176(4) -1.0405(4) 0.0328(19) Uani 1 1 d . A .
C6T C -1.1966(5) 0.8629(5) -1.0102(4) 0.036(2) Uani 1 1 d . . .
H6TA H -1.2278 0.8677 -0.9804 0.044 Uiso 1 1 calc R A .
C7T C -1.0850(6) 0.7224(5) -1.0837(4) 0.044(2) Uani 1 1 d . A .
H7TA H -1.1301 0.6873 -1.0822 0.053 Uiso 1 1 calc R C 1
C8T1 C -1.0048(7) 0.7099(5) -1.0351(5) 0.055(3) Uiso 0.65 1 d PD A 1
H8TA H -1.0082 0.7336 -0.9958 0.066 Uiso 0.65 1 calc PR A 1
H8TB H -0.9530 0.7282 -1.0447 0.066 Uiso 0.65 1 calc PR A 1
C9T1 C -1.0027(14) 0.6278(10) -1.0346(9) 0.070(5) Uiso 0.65 1 d PD A 1
H9TA H -1.0590 0.6087 -1.0329 0.084 Uiso 0.65 1 calc PR A 1
H9TB H -0.9896 0.6056 -1.0717 0.084 Uiso 0.65 1 calc PR A 1
C1T1 C -0.9360(13) 0.6110(13) -0.9810(10) 0.113(9) Uiso 0.65 1 d PGD A 1
C1T2 C -0.8907(17) 0.5528(12) -0.9880(10) 0.139(11) Uiso 0.65 1 d PG A 1
H1TA H -0.9031 0.5230 -1.0247 0.167 Uiso 0.65 1 calc PR A 1
C1T3 C -0.8271(16) 0.5382(14) -0.9412(15) 0.191(18) Uiso 0.65 1 d PG A 1
H1TB H -0.7961 0.4984 -0.9460 0.229 Uiso 0.65 1 calc PR A 1
C1T4 C -0.8088(16) 0.5819(19) -0.8875(12) 0.196(19) Uiso 0.65 1 d PG A 1
H1TC H -0.7654 0.5719 -0.8555 0.235 Uiso 0.65 1 calc PR A 1
C1T5 C -0.854(2) 0.6401(17) -0.8805(10) 0.27(3) Uiso 0.65 1 d PG A 1
H1TD H -0.8418 0.6699 -0.8437 0.328 Uiso 0.65 1 calc PR A 1
C1T6 C -0.9178(18) 0.6547(12) -0.9273(13) 0.174(15) Uiso 0.65 1 d PG A 1
H1TE H -0.9488 0.6945 -0.9225 0.209 Uiso 0.65 1 calc PR A 1
C8TA C -1.0048(7) 0.7099(5) -1.0351(5) 0.055(3) Uiso 0.35 1 d PD A 2
H8TC H -0.9597 0.7449 -1.0356 0.066 Uiso 0.35 1 calc PR A 2
H8TD H -1.0190 0.7196 -0.9961 0.066 Uiso 0.35 1 calc PR A 2
C9TA C -0.9672(17) 0.6394(12) -1.0383(12) 0.037(6) Uiso 0.35 1 d PD A 2
H9TC H -0.9729 0.6225 -1.0808 0.045 Uiso 0.35 1 calc PR A 2
H9TD H -1.0045 0.6079 -1.0240 0.045 Uiso 0.35 1 calc PR A 2
C1TA C -0.871(3) 0.627(3) -1.004(2) 0.15(2) Uiso 0.35 1 d PGD A 2
C1TB C -0.802(4) 0.654(3) -1.022(2) 0.21(4) Uiso 0.35 1 d PG A 2
H1TF H -0.8109 0.6786 -1.0554 0.253 Uiso 0.35 1 calc PR A 2
C1TC C -0.720(3) 0.645(3) -0.992(3) 0.18(3) Uiso 0.35 1 d PG A 2
H1TG H -0.6733 0.6630 -1.0038 0.215 Uiso 0.35 1 calc PR A 2
C1TD C -0.707(2) 0.609(3) -0.943(3) 0.45(12) Uiso 0.35 1 d PG A 2
H1TH H -0.6514 0.6026 -0.9221 0.540 Uiso 0.35 1 calc PR A 2
C1TE C -0.776(4) 0.582(3) -0.925(2) 0.14(2) Uiso 0.35 1 d PG A 2
H1TI H -0.7669 0.5579 -0.8920 0.166 Uiso 0.35 1 calc PR A 2
C1TF C -0.858(3) 0.592(3) -0.956(3) 0.22(4) Uiso 0.35 1 d PG A 2
H1TJ H -0.9045 0.5734 -0.9437 0.263 Uiso 0.35 1 calc PR A 2
C10T C -1.1543(7) 0.7418(6) -0.9404(4) 0.050(3) Uani 1 1 d . . .
C11T C -1.1833(8) 0.6751(5) -0.9249(4) 0.075(4) Uani 0.50 1 d PD D 1
C12T C -1.2092(11) 0.6083(8) -0.9697(7) 0.042(4) Uiso 0.50 1 d PD D 1
H12C H -1.2130 0.6000 -1.0112 0.051 Uiso 0.50 1 calc PR D 1
C13T C -1.2265(18) 0.5607(10) -0.9281(11) 0.114(11) Uiso 0.50 1 d PD D 1
H13B H -1.2458 0.5138 -0.9416 0.137 Uiso 0.50 1 calc PR D 1
C14T C -1.213(3) 0.5878(11) -0.8705(10) 0.18(4) Uiso 0.50 1 d PD D 1
H14C H -1.2217 0.5602 -0.8415 0.212 Uiso 0.50 1 calc PR D 1
S1T S -1.1798(6) 0.6757(5) -0.8511(4) 0.103(3) Uiso 0.50 1 d PD D 1
C11U C -1.1833(8) 0.6751(5) -0.9249(4) 0.075(4) Uani 0.50 1 d PD D 2
C12U C -1.1617(13) 0.6555(11) -0.8669(8) 0.062(7) Uiso 0.50 1 d PD D 2
H12E H -1.1175 0.6765 -0.8348 0.074 Uiso 0.50 1 calc PR D 2
C13U C -1.2189(17) 0.5982(13) -0.8653(10) 0.093(15) Uiso 0.50 1 d PD D 2
H13C H -1.2155 0.5756 -0.8314 0.112 Uiso 0.50 1 calc PR D 2
C14U C -1.2776(16) 0.5796(13) -0.9166(10) 0.103(10) Uiso 0.50 1 d PD D 2
H14E H -1.3250 0.5478 -0.9218 0.123 Uiso 0.50 1 calc PR D 2
S1U S -1.2538(7) 0.6218(5) -0.9702(4) 0.115(3) Uiso 0.50 1 d PD D 2
C15T C -1.2054(5) 1.0211(5) -0.9807(4) 0.038(2) Uani 1 1 d . . .
C16T C -1.2632(6) 1.0758(5) -0.9790(4) 0.045(2) Uani 1 1 d . . .
C17T C -1.3425(6) 1.0822(5) -1.0245(5) 0.050(3) Uani 1 1 d . . .
H17C H -1.3669 1.0525 -1.0602 0.059 Uiso 1 1 calc R . .
C18T C -1.3731(8) 1.1473(7) -0.9989(7) 0.082(4) Uani 1 1 d . . .
H18B H -1.4239 1.1652 -1.0183 0.098 Uiso 1 1 calc R . .
C19T C -1.3265(9) 1.1791(7) -0.9482(7) 0.085(4) Uani 1 1 d . . .
H19C H -1.3410 1.2214 -0.9291 0.102 Uiso 1 1 calc R . .
S2T S -1.2391(2) 1.13938(19) -0.91932(17) 0.0805(10) Uani 1 1 d . . .
C100 C -0.4141(11) 1.2609(11) 0.4327(7) 0.131(7) Uiso 1 1 d D . .
H10A H -0.4308 1.3092 0.4352 0.157 Uiso 1 1 calc R . .
H10B H -0.4514 1.2345 0.4512 0.157 Uiso 1 1 calc R . .
Cl10 Cl -0.4321(4) 1.2260(3) 0.3571(3) 0.151(2) Uiso 1 1 d D . .
Cl11 Cl -0.3112(6) 1.2603(5) 0.4735(4) 0.211(3) Uiso 1 1 d D . .
C200 C 0.2878(17) 0.744(3) 0.3636(15) 0.17(2) Uiso 0.50 1 d PD . .
H20A H 0.3216 0.7201 0.3948 0.206 Uiso 0.50 1 calc PR . .
H20B H 0.3065 0.7938 0.3747 0.206 Uiso 0.50 1 calc PR . .
Cl20 Cl 0.3217(12) 0.7176(10) 0.3006(8) 0.202(6) Uiso 0.50 1 d PD . .
Cl21 Cl 0.1874(8) 0.7379(7) 0.3719(6) 0.142(4) Uiso 0.50 1 d PD . .
C400 C 0.514(4) -0.1805(16) -0.7831(17) 0.085(16) Uiso 0.25 1 d PD E 1
H40A H 0.5748 -0.1796 -0.7638 0.102 Uiso 0.25 1 calc PR E 1
H40B H 0.4798 -0.1862 -0.7539 0.102 Uiso 0.25 1 calc PR E 1
Cl40 Cl 0.4881(14) -0.1073(11) -0.8195(10) 0.124(6) Uiso 0.25 1 d PD E 1
Cl41 Cl 0.485(3) -0.243(2) -0.8457(17) 0.226(16) Uiso 0.25 1 d PD E 1
C300 C -0.006(2) 0.7973(11) -0.7537(13) 0.106(10) Uiso 0.50 1 d PD . .
H30A H 0.0503 0.7808 -0.7550 0.128 Uiso 0.50 1 calc PR . .
H30B H -0.0398 0.7979 -0.7946 0.128 Uiso 0.50 1 calc PR . .
Cl30 Cl 0.0015(8) 0.8768(7) -0.7116(6) 0.150(4) Uiso 0.50 1 d PD . .
Cl31 Cl -0.0570(14) 0.7480(11) -0.7152(10) 0.237(8) Uiso 0.50 1 d PD . .
C500 C 0.127(2) 0.5490(16) -0.781(3) 0.17(3) Uiso 0.35 1 d PD F 1
H50A H 0.1641 0.5434 -0.7424 0.209 Uiso 0.35 1 calc PR F 1
H50B H 0.1625 0.5551 -0.8095 0.209 Uiso 0.35 1 calc PR F 1
Cl50 Cl 0.065(2) 0.6186(18) -0.7743(15) 0.251(13) Uiso 0.35 1 d PD F 1
Cl51 Cl 0.0542(12) 0.4770(10) -0.8080(9) 0.151(6) Uiso 0.35 1 d PD F 1
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'
Br Br -0.2901 2.4595 '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
Br3 Hg1 Br5 115.8(4) . . ?
Br3 Hg1 Br2 118.4(3) . . ?
Br5 Hg1 Br2 11.3(5) . . ?
Br3 Hg1 Br4 121.26(5) . . ?
Br5 Hg1 Br4 119.2(4) . . ?
Br2 Hg1 Br4 119.7(3) . . ?
Br3 Hg1 Br1 94.69(4) . . ?
Br5 Hg1 Br1 105.2(4) . . ?
Br2 Hg1 Br1 93.9(2) . . ?
Br4 Hg1 Br1 89.62(3) . . ?
P4 Ag1 P1 128.05(8) . . ?
P4 Ag1 Br1 118.43(6) . . ?
P1 Ag1 Br1 113.09(6) . . ?
P2 Ag2 P3 127.15(8) . . ?
P2 Ag2 Br1 119.25(7) . . ?
P3 Ag2 Br1 112.22(6) . . ?
Ag2 Br1 Ag1 92.99(4) . . ?
Ag2 Br1 Hg1 169.02(4) . . ?
Ag1 Br1 Hg1 97.13(3) . . ?
O1Q P1 C2Q1 103.7(3) . . ?
O1Q P1 C3Q1 98.3(3) . . ?
C2Q1 P1 C3Q1 104.9(3) . . ?
O1Q P1 Ag1 117.7(2) . . ?
C2Q1 P1 Ag1 121.6(2) . . ?
C3Q1 P1 Ag1 107.4(2) . . ?
O2Q P2 C4Q1 104.6(4) . . ?
O2Q P2 C5Q1 99.2(3) . . ?
C4Q1 P2 C5Q1 103.7(4) . . ?
O2Q P2 Ag2 116.8(2) . . ?
C4Q1 P2 Ag2 118.6(2) . . ?
C5Q1 P2 Ag2 111.5(2) . . ?
O1S P3 C2S1 99.1(3) . . ?
O1S P3 C3S1 105.1(3) . . ?
C2S1 P3 C3S1 104.7(3) . . ?
O1S P3 Ag2 114.9(2) . . ?
C2S1 P3 Ag2 109.0(3) . . ?
C3S1 P3 Ag2 121.3(2) . . ?
O2S P4 C4S1 103.5(3) . . ?
O2S P4 C5S1 98.6(3) . . ?
C4S1 P4 C5S1 103.2(3) . . ?
O2S P4 Ag1 117.6(2) . . ?
C4S1 P4 Ag1 118.8(2) . . ?
C5S1 P4 Ag1 112.3(2) . . ?
C1Q O1Q P1 125.9(5) . . ?
C5Q O2Q P2 124.0(5) . . ?
C10R O1R C5R 119.1(7) . . ?
C15R O3R C1R 119.0(7) . . ?
C1S O1S P3 124.2(5) . . ?
C5S O2S P4 124.4(5) . . ?
C10T O1T C1T 120.0(7) . . ?
C15T O3T C5T 119.3(7) . . ?
O1Q C1Q C6Q 122.2(8) . . ?
O1Q C1Q C2Q 115.6(7) . . ?
C6Q C1Q C2Q 122.1(8) . . ?
C3Q C2Q C1Q 116.7(8) . . ?
C3Q C2Q C7Q 124.5(8) . . ?
C1Q C2Q C7Q 118.7(7) . . ?
C4Q C3Q C2Q 124.2(8) . . ?
C3Q C4Q C5Q 116.1(8) . . ?
C3Q C4Q C7T 124.9(8) . . ?
C5Q C4Q C7T 118.9(8) . . ?
O2Q C5Q C6Q 121.9(8) . . ?
O2Q C5Q C4Q 115.3(7) . . ?
C6Q C5Q C4Q 122.7(8) . . ?
C5Q C6Q C1Q 118.1(8) . . ?
C2Q C7Q C4R 113.1(7) . . ?
C2Q C7Q C8Q1 113.5(8) . . ?
C4R C7Q C8Q1 109.5(7) . . ?
C9Q1 C8Q1 C7Q 114.5(13) . . ?
C8Q1 C9Q1 C1Q1 109(2) . . ?
C1Q2 C1Q1 C1Q6 120.0 . . ?
C1Q2 C1Q1 C9Q1 143(2) . . ?
C1Q6 C1Q1 C9Q1 97(2) . . ?
C1Q1 C1Q2 C1Q3 120.0 . . ?
C1Q4 C1Q3 C1Q2 120.0 . . ?
C1Q3 C1Q4 C1Q5 120.0 . . ?
C1Q6 C1Q5 C1Q4 120.0 . . ?
C1Q5 C1Q6 C1Q1 120.0 . . ?
C1QB C1QA C1QF 120.0 . . ?
C1QB C1QA C9QA 120(2) . . ?
C1QF C1QA C9QA 120(2) . . ?
C1QC C1QB C1QA 120.0 . . ?
C1QD C1QC C1QB 120.0 . . ?
C1QC C1QD C1QE 120.0 . . ?
C1QF C1QE C1QD 120.0 . . ?
C1QE C1QF C1QA 120.0 . . ?
C2Q2 C2Q1 C2Q6 120.0 . . ?
C2Q2 C2Q1 P1 119.4(4) . . ?
C2Q6 C2Q1 P1 120.3(4) . . ?
C2Q1 C2Q2 C2Q3 120.0 . . ?
C2Q2 C2Q3 C2Q4 120.0 . . ?
C2Q5 C2Q4 C2Q3 120.0 . . ?
C2Q6 C2Q5 C2Q4 120.0 . . ?
C2Q5 C2Q6 C2Q1 120.0 . . ?
C3Q2 C3Q1 C3Q6 120.0 . . ?
C3Q2 C3Q1 P1 123.1(4) . . ?
C3Q6 C3Q1 P1 116.8(4) . . ?
C3Q3 C3Q2 C3Q1 120.0 . . ?
C3Q2 C3Q3 C3Q4 120.0 . . ?
C3Q3 C3Q4 C3Q5 120.0 . . ?
C3Q6 C3Q5 C3Q4 120.0 . . ?
C3Q5 C3Q6 C3Q1 120.0 . . ?
C4Q2 C4Q1 C4Q6 120.0 . . ?
C4Q2 C4Q1 P2 121.2(4) . . ?
C4Q6 C4Q1 P2 118.7(4) . . ?
C4Q1 C4Q2 C4Q3 120.0 . . ?
C4Q2 C4Q3 C4Q4 120.0 . . ?
C4Q3 C4Q4 C4Q5 120.0 . . ?
C4Q6 C4Q5 C4Q4 120.0 . . ?
C4Q5 C4Q6 C4Q1 120.0 . . ?
C5Q2 C5Q1 C5Q6 120.0 . . ?
C5Q2 C5Q1 P2 117.3(3) . . ?
C5Q6 C5Q1 P2 122.7(3) . . ?
C5Q1 C5Q2 C5Q3 120.0 . . ?
C5Q4 C5Q3 C5Q2 120.0 . . ?
C5Q5 C5Q4 C5Q3 120.0 . . ?
C5Q6 C5Q5 C5Q4 120.0 . . ?
C5Q5 C5Q6 C5Q1 120.0 . . ?
C6R C1R C2R 121.9(8) . . ?
C6R C1R O3R 121.4(7) . . ?
C2R C1R O3R 116.6(8) . . ?
C3R C2R C1R 116.3(8) . . ?
C3R C2R C7R 122.1(7) . . ?
C1R C2R C7R 121.6(8) . . ?
C2R C3R C4R 123.9(8) . . ?
C5R C4R C3R 115.7(8) . . ?
C5R C4R C7Q 121.1(8) . . ?
C3R C4R C7Q 123.1(8) . . ?
C6R C5R C4R 123.2(8) . . ?
C6R C5R O1R 119.3(8) . . ?
C4R C5R O1R 117.3(8) . . ?
C5R C6R C1R 118.9(8) . . ?
C2R C7R C4S 111.5(7) . . ?
C2R C7R C8R 111.8(7) . . ?
C4S C7R C8R 110.9(7) . . ?
C9R C8R C7R 114.6(7) . . ?
C8R C9R C1R1 112.6(8) . . ?
C1R2 C1R1 C1R6 120.0 . . ?
C1R2 C1R1 C9R 120.9(7) . . ?
C1R6 C1R1 C9R 119.0(7) . . ?
C1R1 C1R2 C1R3 120.0 . . ?
C1R4 C1R3 C1R2 120.0 . . ?
C1R5 C1R4 C1R3 120.0 . . ?
C1R4 C1R5 C1R6 120.0 . . ?
C1R5 C1R6 C1R1 120.0 . . ?
O2R C10R O1R 122.6(9) . . ?
O2R C10R C11R 126.3(10) . . ?
O1R C10R C11R 111.1(9) . . ?
C12R C11R C10R 126.9(10) . . ?
C12R C11R S1R 113.7(8) . . ?
C10R C11R S1R 119.4(9) . . ?
C13R C12R C11R 107.1(12) . . ?
C14R C13R C12R 114.6(14) . . ?
C13R C14R S1R 112.6(10) . . ?
C14R S1R C11R 91.8(7) . . ?
O4R C15R O3R 123.1(9) . . ?
O4R C15R C16R 125.2(9) . . ?
O3R C15R C16R 111.6(9) . . ?
C17R C16R C15R 123.8(11) . . ?
C17R C16R S2R 112.8(9) . . ?
C15R C16R S2R 123.3(7) . . ?
C16R C17R C18R 109.0(12) . . ?
C19R C18R C17R 115.6(12) . . ?
C18R C19R S2R 110.5(11) . . ?
C19R S2R C16R 92.1(6) . . ?
C6S C1S C2S 122.8(7) . . ?
C6S C1S O1S 121.9(7) . . ?
C2S C1S O1S 115.3(7) . . ?
C1S C2S C3S 116.9(7) . . ?
C1S C2S C7S 120.8(7) . . ?
C3S C2S C7S 122.2(7) . . ?
C2S C3S C4S 122.8(7) . . ?
C3S C4S C5S 116.5(7) . . ?
C3S C4S C7R 123.0(7) . . ?
C5S C4S C7R 120.3(7) . . ?
C6S C5S O2S 122.1(7) . . ?
C6S C5S C4S 122.6(7) . . ?
O2S C5S C4S 115.2(7) . . ?
C5S C6S C1S 118.4(7) . . ?
C2S C7S C4T 114.2(7) . . ?
C2S C7S C8S 113.4(7) . . ?
C4T C7S C8S 108.9(7) . . ?
C9S1 C8S C7S 115.3(8) . . ?
C1S1 C9S1 C8S 108.2(10) . . ?
C1S2 C1S1 C1S6 120.0 . . ?
C1S2 C1S1 C9S1 119.5(12) . . ?
C1S6 C1S1 C9S1 120.3(13) . . ?
C1S3 C1S2 C1S1 120.0 . . ?
C1S2 C1S3 C1S4 120.0 . . ?
C1S5 C1S4 C1S3 120.0 . . ?
C1S6 C1S5 C1S4 120.0 . . ?
C1S5 C1S6 C1S1 120.0 . . ?
C1SB C1SA C1SF 120.0 . . ?
C1SA C1SB C1SC 120.0 . . ?
C1SD C1SC C1SB 120.0 . . ?
C1SC C1SD C1SE 120.0 . . ?
C1SF C1SE C1SD 120.0 . . ?
C1SE C1SF C1SA 120.0 . . ?
C2S2 C2S1 C2S6 120.0 . . ?
C2S2 C2S1 P3 118.5(3) . . ?
C2S6 C2S1 P3 121.3(3) . . ?
C2S3 C2S2 C2S1 120.0 . . ?
C2S4 C2S3 C2S2 120.0 . . ?
C2S3 C2S4 C2S5 120.0 . . ?
C2S4 C2S5 C2S6 120.0 . . ?
C2S5 C2S6 C2S1 120.0 . . ?
C3S2 C3S1 C3S6 120.0 . . ?
C3S2 C3S1 P3 118.2(4) . . ?
C3S6 C3S1 P3 121.8(4) . . ?
C3S1 C3S2 C3S3 120.0 . . ?
C3S4 C3S3 C3S2 120.0 . . ?
C3S5 C3S4 C3S3 120.0 . . ?
C3S6 C3S5 C3S4 120.0 . . ?
C3S5 C3S6 C3S1 120.0 . . ?
C4S2 C4S1 C4S6 120.0 . . ?
C4S2 C4S1 P4 122.2(4) . . ?
C4S6 C4S1 P4 117.6(4) . . ?
C4S1 C4S2 C4S3 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 123.0(3) . . ?
C5S6 C5S1 P4 116.9(3) . . ?
C5S3 C5S2 C5S1 120.0 . . ?
C5S2 C5S3 C5S4 120.0 . . ?
C5S5 C5S4 C5S3 120.0 . . ?
C5S4 C5S5 C5S6 120.0 . . ?
C5S5 C5S6 C5S1 120.0 . . ?
C2T C1T C6T 122.6(8) . . ?
C2T C1T O1T 117.6(8) . . ?
C6T C1T O1T 119.4(8) . . ?
C1T C2T C3T 117.9(8) . . ?
C1T C2T C7T 119.4(8) . . ?
C3T C2T C7T 122.7(8) . . ?
C2T C3T C4T 121.6(8) . . ?
C5T C4T C3T 116.9(8) . . ?
C5T C4T C7S 120.8(8) . . ?
C3T C4T C7S 122.3(7) . . ?
C4T C5T C6T 123.2(8) . . ?
C4T C5T O3T 118.4(8) . . ?
C6T C5T O3T 117.9(7) . . ?
C1T C6T C5T 117.8(8) . . ?
C2T C7T C4Q 113.7(7) . . ?
C2T C7T C8T1 110.6(8) . . ?
C4Q C7T C8T1 112.7(8) . . ?
C7T C8T1 C9T1 107.1(10) . . ?
C1T1 C9T1 C8T1 110.9(16) . . ?
C1T2 C1T1 C1T6 120.0 . . ?
C1T2 C1T1 C9T1 119(2) . . ?
C1T6 C1T1 C9T1 121(2) . . ?
C1T1 C1T2 C1T3 120.0 . . ?
C1T2 C1T3 C1T4 120.0 . . ?
C1T5 C1T4 C1T3 120.0 . . ?
C1T4 C1T5 C1T6 120.0 . . ?
C1T5 C1T6 C1T1 120.0 . . ?
C1TB C1TA C1TF 120.0 . . ?
C1TB C1TA C9TA 121(4) . . ?
C1TF C1TA C9TA 119(4) . . ?
C1TC C1TB C1TA 120.0 . . ?
C1TB C1TC C1TD 120.0 . . ?
C1TE C1TD C1TC 120.0 . . ?
C1TD C1TE C1TF 120.0 . . ?
C1TE C1TF C1TA 120.0 . . ?
O2T C10T O1T 123.5(9) . . ?
O2T C10T C11T 126.4(9) . . ?
O1T C10T C11T 110.1(9) . . ?
C10T C11T C12T 124.1(9) . . ?
C10T C11T S1T 114.6(8) . . ?
C12T C11T S1T 121.2(8) . . ?
C13T C12T C11T 98.8(10) . . ?
C14T C13T C12T 116.8(14) . . ?
C13T C14T S1T 117.5(12) . . ?
C11T S1T C14T 85.7(8) . . ?
C14U C13U C12U 113.8(14) . . ?
C13U C14U S1U 109.5(11) . . ?
O4T C15T O3T 122.7(8) . . ?
O4T C15T C16T 126.2(8) . . ?
O3T C15T C16T 111.1(7) . . ?
C15T C16T C17T 126.5(8) . . ?
C15T C16T S2T 117.3(7) . . ?
C17T C16T S2T 116.2(7) . . ?
C18T C17T C16T 101.6(9) . . ?
C19T C18T C17T 117.0(12) . . ?
C18T C19T S2T 115.2(10) . . ?
C19T S2T C16T 89.9(6) . . ?
Cl11 C100 Cl10 115.3(11) . . ?
Cl21 C200 Cl20 127(2) . . ?
Cl41 C400 Cl40 97(2) . . ?
Cl30 C300 Cl31 101.0(15) . . ?
Cl50 C500 Cl51 105(2) . . ?
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 Br3 2.5039(12) . ?
Hg1 Br5 2.507(17) . ?
Hg1 Br2 2.528(9) . ?
Hg1 Br4 2.5568(12) . ?
Hg1 Br1 2.9677(10) . ?
Ag1 P4 2.435(2) . ?
Ag1 P1 2.445(2) . ?
Ag1 Br1 2.6461(12) . ?
Ag2 P2 2.409(3) . ?
Ag2 P3 2.412(2) . ?
Ag2 Br1 2.6095(12) . ?
P1 O1Q 1.637(6) . ?
P1 C2Q1 1.800(5) . ?
P1 C3Q1 1.821(5) . ?
P2 O2Q 1.636(6) . ?
P2 C4Q1 1.803(6) . ?
P2 C5Q1 1.808(5) . ?
P3 O1S 1.634(6) . ?
P3 C2S1 1.794(5) . ?
P3 C3S1 1.803(5) . ?
P4 O2S 1.640(6) . ?
P4 C4S1 1.807(5) . ?
P4 C5S1 1.810(5) . ?
O1Q C1Q 1.377(10) . ?
O2Q C5Q 1.385(11) . ?
O1R C10R 1.348(11) . ?
O1R C5R 1.420(11) . ?
O2R C10R 1.200(13) . ?
O3R C15R 1.367(11) . ?
O3R C1R 1.414(10) . ?
O4R C15R 1.199(12) . ?
O1S C1S 1.396(10) . ?
O2S C5S 1.397(9) . ?
O1T C10T 1.371(11) . ?
O1T C1T 1.401(11) . ?
O2T C10T 1.181(12) . ?
O3T C15T 1.371(10) . ?
O3T C5T 1.398(10) . ?
O4T C15T 1.200(10) . ?
C1Q C6Q 1.392(12) . ?
C1Q C2Q 1.399(12) . ?
C2Q C3Q 1.393(12) . ?
C2Q C7Q 1.513(12) . ?
C3Q C4Q 1.385(13) . ?
C4Q C5Q 1.405(12) . ?
C4Q C7T 1.529(12) . ?
C5Q C6Q 1.387(12) . ?
C7Q C4R 1.531(13) . ?
C7Q C8Q1 1.546(13) . ?
C8Q1 C9Q1 1.49(3) . ?
C9Q1 C1Q1 1.55(3) . ?
C1Q1 C1Q2 1.3900 . ?
C1Q1 C1Q6 1.3900 . ?
C1Q2 C1Q3 1.3900 . ?
C1Q3 C1Q4 1.3900 . ?
C1Q4 C1Q5 1.3900 . ?
C1Q5 C1Q6 1.3900 . ?
C9QA C1QA 1.55(3) . ?
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 1.376(13) . ?
C1R C2R 1.397(12) . ?
C2R C3R 1.380(12) . ?
C2R C7R 1.519(12) . ?
C3R C4R 1.393(12) . ?
C4R C5R 1.389(12) . ?
C5R C6R 1.351(13) . ?
C7R C4S 1.533(11) . ?
C7R C8R 1.553(12) . ?
C8R C9R 1.509(13) . ?
C9R C1R1 1.525(11) . ?
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 1.447(15) . ?
C11R C12R 1.445(17) . ?
C11R S1R 1.699(12) . ?
C12R C13R 1.430(17) . ?
C13R C14R 1.38(2) . ?
C14R S1R 1.689(16) . ?
C15R C16R 1.445(15) . ?
C16R C17R 1.385(15) . ?
C16R S2R 1.720(12) . ?
C17R C18R 1.44(2) . ?
C18R C19R 1.35(2) . ?
C19R S2R 1.720(13) . ?
C1S C6S 1.375(12) . ?
C1S C2S 1.386(11) . ?
C2S C3S 1.395(11) . ?
C2S C7S 1.515(11) . ?
C3S C4S 1.395(11) . ?
C4S C5S 1.401(11) . ?
C5S C6S 1.371(11) . ?
C7S C4T 1.518(12) . ?
C7S C8S 1.555(12) . ?
C8S C9S1 1.522(14) . ?
C9S1 C1S1 1.503(18) . ?
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 C2T 1.382(13) . ?
C1T C6T 1.383(13) . ?
C2T C3T 1.395(12) . ?
C2T C7T 1.509(13) . ?
C3T C4T 1.423(12) . ?
C4T C5T 1.372(12) . ?
C5T C6T 1.391(12) . ?
C7T C8T1 1.573(14) . ?
C8T1 C9T1 1.61(2) . ?
C9T1 C1T1 1.54(2) . ?
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 1.63(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 1.488(13) . ?
C11T C12T 1.546(15) . ?
C11T S1T 1.713(12) . ?
C12T C13T 1.494(16) . ?
C13T C14T 1.348(18) . ?
C14T S1T 1.755(18) . ?
C12U C13U 1.443(16) . ?
C13U C14U 1.351(18) . ?
C14U S1U 1.696(16) . ?
C15T C16T 1.451(14) . ?
C16T C17T 1.493(14) . ?
C16T S2T 1.708(10) . ?
C17T C18T 1.485(16) . ?
C18T C19T 1.318(19) . ?
C19T S2T 1.690(15) . ?
C100 Cl11 1.730(15) . ?
C100 Cl10 1.766(15) . ?
C200 Cl21 1.695(19) . ?
C200 Cl20 1.716(19) . ?
C400 Cl41 1.74(2) . ?
C400 Cl40 1.77(2) . ?
C300 Cl30 1.713(18) . ?
C300 Cl31 1.717(18) . ?
C500 Cl50 1.73(2) . ?
C500 Cl51 1.76(2) . ?
