#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:46:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179077 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/39/4303957.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_4303957
loop_
_publ_author_name
'P. Fernández'
'A. Sousa-Pedrares'
'J. Romero'
'J. A. García-Vázquez'
'A. Sousa'
'P. Pérez-Lourido'
_publ_section_title
;
Zinc(II), Cadmium(II), Mercury(II), and Ethylmercury(II) Complexes of
Phosphinothiol Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2121
_journal_page_last               2132
_journal_paper_doi               10.1021/ic7005925
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C171 H182 Cl6 Hg4 P8 S8 Si8'
_chemical_formula_weight         3981.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 114.6160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   51.447(4)
_cell_length_b                   11.8702(8)
_cell_length_c                   33.296(2)
_cell_measurement_reflns_used    1861
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.205
_cell_measurement_theta_min      2.555
_cell_volume                     18486(2)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega 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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            83214
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    3.656
_exptl_absorpt_correction_T_max  0.8383
_exptl_absorpt_correction_T_min  0.2900
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             7960
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.919
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         13353
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0442
_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)+(0.0497P)²+181.3905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                8349
_reflns_number_total             13353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7005925_05.cif
_cod_data_source_block           p382
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        18485(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4303957
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Hg1 Hg 0.606826(8) 0.31875(3) 0.173785(13) 0.05491(13) Uani 1 1 d . . .
S1 S 0.65533(5) 0.3159(2) 0.24017(8) 0.0547(6) Uani 1 1 d . . .
S2 S 0.57199(6) 0.4432(3) 0.18779(9) 0.0763(9) Uani 1 1 d . . .
P1 P 0.61037(5) 0.1155(2) 0.18878(8) 0.0484(6) Uani 1 1 d . . .
P2 P 0.59562(5) 0.4423(2) 0.10911(8) 0.0457(6) Uani 1 1 d . . .
Si1 Si 0.72357(6) 0.2743(3) 0.28630(9) 0.0604(8) Uani 1 1 d . . .
Si2 Si 0.51139(8) 0.5563(5) 0.17165(13) 0.1103(16) Uani 1 1 d . . .
C1 C 0.64830(18) 0.0895(8) 0.2144(3) 0.044(2) Uani 1 1 d . . .
C2 C 0.66713(18) 0.1788(8) 0.2362(3) 0.045(2) Uani 1 1 d . . .
C3 C 0.69697(19) 0.1596(8) 0.2565(3) 0.048(2) Uani 1 1 d . . .
C4 C 0.7064(2) 0.0519(9) 0.2543(3) 0.056(3) Uani 1 1 d . . .
H4 H 0.7260 0.0377 0.2672 0.067 Uiso 1 1 calc R . .
C5 C 0.6881(2) -0.0346(9) 0.2340(3) 0.060(3) Uani 1 1 d . . .
H5 H 0.6954 -0.1062 0.2340 0.072 Uiso 1 1 calc R . .
C6 C 0.6591(2) -0.0171(8) 0.2137(3) 0.058(3) Uani 1 1 d . . .
H6 H 0.6468 -0.0762 0.1997 0.069 Uiso 1 1 calc R . .
C7 C 0.7193(2) 0.3215(10) 0.3363(3) 0.086(4) Uani 1 1 d . . .
H7A H 0.7008 0.3544 0.3278 0.129 Uiso 1 1 calc R . .
H7B H 0.7338 0.3763 0.3517 0.129 Uiso 1 1 calc R . .
H7C H 0.7213 0.2580 0.3552 0.129 Uiso 1 1 calc R . .
C8 C 0.7599(2) 0.2112(11) 0.3047(4) 0.089(4) Uani 1 1 d . . .
H8A H 0.7614 0.1468 0.3230 0.133 Uiso 1 1 calc R . .
H8B H 0.7740 0.2660 0.3212 0.133 Uiso 1 1 calc R . .
H8C H 0.7629 0.1884 0.2793 0.133 Uiso 1 1 calc R . .
C9 C 0.7222(2) 0.3980(10) 0.2515(4) 0.081(3) Uani 1 1 d . . .
H9A H 0.7037 0.4329 0.2415 0.122 Uiso 1 1 calc R . .
H9B H 0.7255 0.3740 0.2265 0.122 Uiso 1 1 calc R . .
H9C H 0.7366 0.4512 0.2685 0.122 Uiso 1 1 calc R . .
C10 C 0.59471(19) 0.0175(8) 0.1437(3) 0.056(3) Uani 1 1 d . . .
C11 C 0.5957(2) 0.0424(10) 0.1038(4) 0.077(3) Uani 1 1 d . . .
H11 H 0.6058 0.1055 0.1018 0.093 Uiso 1 1 calc R . .
C12 C 0.5821(3) -0.0237(13) 0.0673(4) 0.096(4) Uani 1 1 d . . .
H12 H 0.5831 -0.0057 0.0407 0.115 Uiso 1 1 calc R . .
C13 C 0.5674(3) -0.1149(14) 0.0701(6) 0.113(6) Uani 1 1 d . . .
H13 H 0.5582 -0.1595 0.0452 0.136 Uiso 1 1 calc R . .
C14 C 0.5658(3) -0.1432(12) 0.1082(6) 0.109(5) Uani 1 1 d . . .
H14 H 0.5555 -0.2065 0.1095 0.131 Uiso 1 1 calc R . .
C15 C 0.5797(2) -0.0766(10) 0.1460(4) 0.080(3) Uani 1 1 d . . .
H15 H 0.5788 -0.0959 0.1724 0.096 Uiso 1 1 calc R . .
C16 C 0.5970(2) 0.0821(8) 0.2295(3) 0.058(3) Uani 1 1 d . . .
C17 C 0.6140(3) 0.0352(11) 0.2697(4) 0.091(4) Uani 1 1 d . . .
H17 H 0.6329 0.0171 0.2761 0.109 Uiso 1 1 calc R . .
C18 C 0.6033(3) 0.0148(14) 0.3004(5) 0.133(7) Uani 1 1 d . . .
H18 H 0.6152 -0.0167 0.3275 0.160 Uiso 1 1 calc R . .
C19 C 0.5756(3) 0.0396(13) 0.2923(5) 0.109(5) Uani 1 1 d . . .
H19 H 0.5683 0.0220 0.3127 0.131 Uiso 1 1 calc R . .
C20 C 0.5590(3) 0.0915(13) 0.2530(5) 0.097(4) Uani 1 1 d . . .
H20 H 0.5403 0.1113 0.2471 0.117 Uiso 1 1 calc R . .
C21 C 0.5698(2) 0.1145(11) 0.2223(4) 0.082(4) Uani 1 1 d . . .
H21 H 0.5585 0.1524 0.1964 0.098 Uiso 1 1 calc R . .
C22 C 0.56139(18) 0.5003(7) 0.1008(3) 0.046(2) Uani 1 1 d . . .
C23 C 0.55235(18) 0.5010(8) 0.1351(3) 0.050(2) Uani 1 1 d . . .
C24 C 0.5256(2) 0.5515(9) 0.1277(4) 0.062(3) Uani 1 1 d . . .
C25 C 0.5097(2) 0.5963(9) 0.0861(4) 0.072(3) Uani 1 1 d . . .
H25 H 0.4922 0.6294 0.0810 0.086 Uiso 1 1 calc R . .
C26 C 0.5180(2) 0.5949(9) 0.0524(4) 0.072(3) Uani 1 1 d . . .
H26 H 0.5064 0.6253 0.0250 0.086 Uiso 1 1 calc R . .
C27 C 0.5442(2) 0.5472(8) 0.0598(3) 0.060(3) Uani 1 1 d . . .
H27 H 0.5504 0.5463 0.0372 0.072 Uiso 1 1 calc R . .
C28 C 0.5033(4) 0.4134(17) 0.1866(6) 0.168(8) Uani 1 1 d . . .
H28A H 0.5206 0.3706 0.1996 0.253 Uiso 1 1 calc R . .
H28B H 0.4902 0.3758 0.1604 0.253 Uiso 1 1 calc R . .
H28C H 0.4948 0.4203 0.2073 0.253 Uiso 1 1 calc R . .
C29 C 0.5350(3) 0.6310(17) 0.2218(5) 0.172(9) Uani 1 1 d . . .
H29A H 0.5532 0.5936 0.2346 0.258 Uiso 1 1 calc R . .
H29B H 0.5265 0.6314 0.2426 0.258 Uiso 1 1 calc R . .
H29C H 0.5376 0.7071 0.2144 0.258 Uiso 1 1 calc R . .
C30 C 0.4769(3) 0.6366(19) 0.1483(6) 0.198(11) Uani 1 1 d . . .
H30A H 0.4803 0.7112 0.1405 0.297 Uiso 1 1 calc R . .
H30B H 0.4692 0.6410 0.1700 0.297 Uiso 1 1 calc R . .
H30C H 0.4635 0.5986 0.1225 0.297 Uiso 1 1 calc R . .
C31 C 0.62015(18) 0.5590(8) 0.1205(3) 0.050(2) Uani 1 1 d . . .
C32 C 0.6465(2) 0.5524(11) 0.1553(4) 0.079(4) Uani 1 1 d . . .
H32 H 0.6516 0.4876 0.1726 0.095 Uiso 1 1 calc R . .
C33 C 0.6654(3) 0.6419(14) 0.1649(5) 0.105(5) Uani 1 1 d . . .
H33 H 0.6832 0.6366 0.1887 0.126 Uiso 1 1 calc R . .
C34 C 0.6584(3) 0.7352(12) 0.1406(6) 0.099(5) Uani 1 1 d . . .
H34 H 0.6710 0.7959 0.1483 0.118 Uiso 1 1 calc R . .
C35 C 0.6331(3) 0.7426(11) 0.1046(6) 0.110(5) Uani 1 1 d . . .
H35 H 0.6286 0.8058 0.0864 0.132 Uiso 1 1 calc R . .
C36 C 0.6138(2) 0.6536(9) 0.0953(4) 0.084(4) Uani 1 1 d . . .
H36 H 0.5962 0.6591 0.0712 0.100 Uiso 1 1 calc R . .
C37 C 0.5917(2) 0.3838(8) 0.0569(3) 0.049(2) Uani 1 1 d . . .
C38 C 0.5690(3) 0.3140(9) 0.0335(4) 0.079(3) Uani 1 1 d . . .
H38 H 0.5552 0.3003 0.0440 0.095 Uiso 1 1 calc R . .
C39 C 0.5666(3) 0.2645(11) -0.0050(4) 0.097(4) Uani 1 1 d . . .
H39 H 0.5506 0.2204 -0.0211 0.116 Uiso 1 1 calc R . .
C40 C 0.5866(4) 0.2789(11) -0.0197(4) 0.092(4) Uani 1 1 d . . .
H40 H 0.5850 0.2434 -0.0456 0.111 Uiso 1 1 calc R . .
C41 C 0.6093(3) 0.3443(10) 0.0026(4) 0.081(4) Uani 1 1 d . . .
H41 H 0.6233 0.3534 -0.0080 0.097 Uiso 1 1 calc R . .
C42 C 0.6123(2) 0.3987(8) 0.0410(3) 0.060(3) Uani 1 1 d . . .
H42 H 0.6280 0.4448 0.0560 0.072 Uiso 1 1 calc R . .
Hg2 Hg 0.630624(9) 0.98162(4) -0.035109(16) 0.06836(15) Uani 1 1 d . . .
S3 S 0.65447(6) 1.0827(3) 0.03652(9) 0.0700(8) Uani 1 1 d . . .
S4 S 0.57648(5) 0.9689(2) -0.06940(11) 0.0746(9) Uani 1 1 d . . .
P3 P 0.65769(5) 1.1158(2) -0.06093(8) 0.0497(6) Uani 1 1 d . . .
P4 P 0.62637(5) 0.7761(2) -0.04578(9) 0.0527(7) Uani 1 1 d . . .
Si3 Si 0.70562(7) 1.1721(3) 0.12643(10) 0.0737(9) Uani 1 1 d . . .
Si4 Si 0.51111(6) 0.8959(3) -0.08639(12) 0.0745(9) Uani 1 1 d . . .
C43 C 0.6841(2) 1.1763(8) -0.0102(3) 0.049(2) Uani 1 1 d . . .
C44 C 0.68219(18) 1.1574(7) 0.0306(3) 0.047(2) Uani 1 1 d . . .
C45 C 0.7043(2) 1.1988(8) 0.0701(3) 0.054(2) Uani 1 1 d . . .
C46 C 0.7257(2) 1.2638(9) 0.0659(3) 0.062(3) Uani 1 1 d . . .
H46 H 0.7399 1.2949 0.0913 0.075 Uiso 1 1 calc R . .
C47 C 0.7268(2) 1.2836(8) 0.0260(4) 0.062(3) Uani 1 1 d . . .
H47 H 0.7412 1.3277 0.0243 0.074 Uiso 1 1 calc R . .
C48 C 0.7062(2) 1.2372(8) -0.0111(3) 0.056(3) Uani 1 1 d . . .
H48 H 0.7074 1.2477 -0.0380 0.067 Uiso 1 1 calc R . .
C49 C 0.7406(3) 1.2295(16) 0.1680(4) 0.135(6) Uani 1 1 d . . .
H49A H 0.7420 1.2173 0.1973 0.202 Uiso 1 1 calc R . .
H49B H 0.7417 1.3088 0.1631 0.202 Uiso 1 1 calc R . .
H49C H 0.7561 1.1917 0.1647 0.202 Uiso 1 1 calc R . .
C50 C 0.7063(4) 1.0172(12) 0.1373(5) 0.128(6) Uani 1 1 d . . .
H50A H 0.7067 1.0049 0.1661 0.191 Uiso 1 1 calc R . .
H50B H 0.7230 0.9844 0.1360 0.191 Uiso 1 1 calc R . .
H50C H 0.6895 0.9827 0.1155 0.191 Uiso 1 1 calc R . .
C51 C 0.6757(3) 1.2454(12) 0.1327(4) 0.097(4) Uani 1 1 d . . .
H51A H 0.6765 1.2305 0.1616 0.145 Uiso 1 1 calc R . .
H51B H 0.6579 1.2186 0.1107 0.145 Uiso 1 1 calc R . .
H51C H 0.6772 1.3250 0.1292 0.145 Uiso 1 1 calc R . .
C52 C 0.6790(2) 1.0708(8) -0.0896(3) 0.052(2) Uani 1 1 d . . .
C53 C 0.6759(2) 1.1113(10) -0.1300(3) 0.074(3) Uani 1 1 d . . .
H53 H 0.6621 1.1654 -0.1441 0.089 Uiso 1 1 calc R . .
C54 C 0.6927(3) 1.0741(13) -0.1497(4) 0.099(4) Uani 1 1 d . . .
H54 H 0.6904 1.1038 -0.1769 0.119 Uiso 1 1 calc R . .
C55 C 0.7127(3) 0.9945(12) -0.1302(5) 0.090(4) Uani 1 1 d . . .
H55 H 0.7237 0.9674 -0.1443 0.108 Uiso 1 1 calc R . .
C56 C 0.7168(3) 0.9540(11) -0.0899(5) 0.094(4) Uani 1 1 d . . .
H56 H 0.7312 0.9018 -0.0758 0.113 Uiso 1 1 calc R . .
C57 C 0.6996(3) 0.9899(10) -0.0700(4) 0.081(4) Uani 1 1 d . . .
H57 H 0.7019 0.9592 -0.0431 0.098 Uiso 1 1 calc R . .
C58 C 0.6347(2) 1.2269(8) -0.0946(3) 0.053(2) Uani 1 1 d . . .
C59 C 0.6069(2) 1.1969(9) -0.1212(3) 0.065(3) Uani 1 1 d . . .
H59 H 0.6004 1.1245 -0.1200 0.077 Uiso 1 1 calc R . .
C60 C 0.5891(3) 1.2755(13) -0.1497(5) 0.101(4) Uani 1 1 d . . .
H60 H 0.5704 1.2551 -0.1677 0.121 Uiso 1 1 calc R . .
C61 C 0.5979(3) 1.3812(13) -0.1522(5) 0.108(5) Uani 1 1 d . . .
H61 H 0.5856 1.4326 -0.1723 0.130 Uiso 1 1 calc R . .
C62 C 0.6253(3) 1.4115(11) -0.1245(5) 0.105(5) Uani 1 1 d . . .
H62 H 0.6315 1.4851 -0.1248 0.126 Uiso 1 1 calc R . .
C63 C 0.6440(3) 1.3332(9) -0.0960(4) 0.076(3) Uani 1 1 d . . .
H63 H 0.6627 1.3533 -0.0780 0.091 Uiso 1 1 calc R . .
C64 C 0.59219(19) 0.7458(8) -0.0454(3) 0.047(2) Uani 1 1 d . . .
C65 C 0.57067(19) 0.8283(8) -0.0584(3) 0.050(2) Uani 1 1 d . . .
C66 C 0.54281(19) 0.7972(8) -0.0639(3) 0.051(2) Uani 1 1 d . . .
C67 C 0.5381(2) 0.6857(9) -0.0550(3) 0.068(3) Uani 1 1 d . . .
H67 H 0.5198 0.6647 -0.0585 0.082 Uiso 1 1 calc R . .
C68 C 0.5597(2) 0.6049(9) -0.0411(3) 0.065(3) Uani 1 1 d . . .
H68 H 0.5561 0.5315 -0.0350 0.078 Uiso 1 1 calc R . .
C69 C 0.5865(2) 0.6360(8) -0.0365(3) 0.056(3) Uani 1 1 d . . .
H69 H 0.6011 0.5829 -0.0273 0.067 Uiso 1 1 calc R . .
C70 C 0.5053(3) 0.9429(13) -0.1426(4) 0.123(6) Uani 1 1 d . . .
H70A H 0.5032 0.8783 -0.1610 0.185 Uiso 1 1 calc R . .
H70B H 0.5215 0.9865 -0.1409 0.185 Uiso 1 1 calc R . .
H70C H 0.4884 0.9882 -0.1548 0.185 Uiso 1 1 calc R . .
C71 C 0.5150(3) 1.0178(12) -0.0499(5) 0.125(6) Uani 1 1 d . . .
H71A H 0.4985 1.0651 -0.0627 0.187 Uiso 1 1 calc R . .
H71B H 0.5317 1.0600 -0.0466 0.187 Uiso 1 1 calc R . .
H71C H 0.5170 0.9917 -0.0215 0.187 Uiso 1 1 calc R . .
C72 C 0.4792(2) 0.8159(11) -0.0898(5) 0.107(5) Uani 1 1 d . . .
H72A H 0.4762 0.7523 -0.1090 0.160 Uiso 1 1 calc R . .
H72B H 0.4627 0.8640 -0.1012 0.160 Uiso 1 1 calc R . .
H72C H 0.4822 0.7901 -0.0608 0.160 Uiso 1 1 calc R . .
C73 C 0.6220(2) 0.7360(8) -0.1008(3) 0.055(3) Uani 1 1 d . . .
C74 C 0.5961(3) 0.7039(10) -0.1334(4) 0.075(3) Uani 1 1 d . . .
H74 H 0.5801 0.6994 -0.1270 0.090 Uiso 1 1 calc R . .
C75 C 0.5934(3) 0.6780(11) -0.1758(4) 0.093(4) Uani 1 1 d . . .
H75 H 0.5759 0.6557 -0.1975 0.112 Uiso 1 1 calc R . .
C76 C 0.6166(4) 0.6857(13) -0.1850(5) 0.107(5) Uani 1 1 d . . .
H76 H 0.6146 0.6692 -0.2134 0.128 Uiso 1 1 calc R . .
C77 C 0.6422(4) 0.7161(13) -0.1546(5) 0.104(5) Uani 1 1 d . . .
H77 H 0.6578 0.7200 -0.1617 0.124 Uiso 1 1 calc R . .
C78 C 0.6453(3) 0.7424(11) -0.1114(4) 0.087(4) Uani 1 1 d . . .
H78 H 0.6630 0.7641 -0.0901 0.104 Uiso 1 1 calc R . .
C79 C 0.65294(19) 0.6856(9) -0.0063(3) 0.055(2) Uani 1 1 d . . .
C80 C 0.6573(2) 0.5744(10) -0.0142(4) 0.082(3) Uani 1 1 d . . .
H80 H 0.6463 0.5436 -0.0418 0.098 Uiso 1 1 calc R . .
C81 C 0.6772(3) 0.5081(12) 0.0173(5) 0.103(5) Uani 1 1 d . . .
H81 H 0.6792 0.4329 0.0113 0.124 Uiso 1 1 calc R . .
C82 C 0.6938(3) 0.5512(14) 0.0566(5) 0.107(5) Uani 1 1 d . . .
H82 H 0.7077 0.5072 0.0779 0.128 Uiso 1 1 calc R . .
C83 C 0.6901(4) 0.6579(16) 0.0650(5) 0.137(7) Uani 1 1 d . . .
H83 H 0.7014 0.6875 0.0928 0.165 Uiso 1 1 calc R . .
C84 C 0.6701(3) 0.7263(12) 0.0339(4) 0.101(4) Uani 1 1 d . . .
H84 H 0.6685 0.8012 0.0407 0.121 Uiso 1 1 calc R . .
Cl1S Cl 0.62243(18) 1.2618(7) -0.2445(3) 0.262(4) Uani 1 1 d . . .
Cl2S Cl 0.6723(2) 1.3774(7) -0.2060(3) 0.304(5) Uani 1 1 d . . .
C1S C 0.6384(5) 1.3892(15) -0.2355(8) 0.196(10) Uani 1 1 d . . .
H1S1 H 0.6351 1.4240 -0.2636 0.235 Uiso 1 1 calc R . .
H1S2 H 0.6301 1.4373 -0.2204 0.235 Uiso 1 1 calc R . .
Cl3A Cl 0.7166(6) 0.449(3) 0.4484(13) 0.262(18) Uani 0.30 1 d PD A 1
Cl4A Cl 0.7662(5) 0.3622(16) 0.4579(5) 0.178(9) Uani 0.30 1 d PD A 1
C2SA C 0.7483(5) 0.4863(18) 0.4484(9) 0.141(17) Uani 0.30 1 d PD A 1
H2S1 H 0.7583 0.5404 0.4716 0.169 Uiso 0.30 1 calc PR A 1
H2S2 H 0.7458 0.5180 0.4202 0.169 Uiso 0.30 1 calc PR A 1
Cl3B Cl 0.7367(9) 0.367(3) 0.4646(10) 0.24(2) Uani 0.20 1 d PD B 2
Cl4B Cl 0.7175(7) 0.543(2) 0.4126(8) 0.177(13) Uani 0.20 1 d PD B 2
C2SB C 0.7483(5) 0.4863(18) 0.4484(9) 0.141(17) Uani 0.20 1 d PD B 2
H2S3 H 0.7582 0.5361 0.4732 0.169 Uiso 0.20 1 calc PR B 2
H2S4 H 0.7609 0.4684 0.4342 0.169 Uiso 0.20 1 calc PR B 2
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Hg1 P2 137.08(8) . . ?
P1 Hg1 S2 122.58(10) . . ?
P2 Hg1 S2 83.51(9) . . ?
P1 Hg1 S1 81.26(8) . . ?
P2 Hg1 S1 123.53(8) . . ?
S2 Hg1 S1 111.27(9) . . ?
C2 S1 Hg1 101.0(3) . . ?
C23 S2 Hg1 101.7(3) . . ?
C10 P1 C1 107.7(4) . . ?
C10 P1 C16 107.9(5) . . ?
C1 P1 C16 106.5(4) . . ?
C10 P1 Hg1 119.7(4) . . ?
C1 P1 Hg1 103.8(3) . . ?
C16 P1 Hg1 110.5(3) . . ?
C22 P2 C37 106.8(4) . . ?
C22 P2 C31 106.9(4) . . ?
C37 P2 C31 106.6(4) . . ?
C22 P2 Hg1 102.7(3) . . ?
C37 P2 Hg1 120.3(3) . . ?
C31 P2 Hg1 112.6(3) . . ?
C7 Si1 C9 109.5(6) . . ?
C7 Si1 C8 107.6(5) . . ?
C9 Si1 C8 107.2(6) . . ?
C7 Si1 C3 111.1(5) . . ?
C9 Si1 C3 114.2(5) . . ?
C8 Si1 C3 106.9(5) . . ?
C29 Si2 C28 109.6(9) . . ?
C29 Si2 C30 106.5(8) . . ?
C28 Si2 C30 107.1(9) . . ?
C29 Si2 C24 113.4(7) . . ?
C28 Si2 C24 112.4(6) . . ?
C30 Si2 C24 107.5(7) . . ?
C6 C1 C2 119.9(8) . . ?
C6 C1 P1 120.8(7) . . ?
C2 C1 P1 119.3(7) . . ?
C3 C2 C1 119.9(8) . . ?
C3 C2 S1 116.9(7) . . ?
C1 C2 S1 123.2(7) . . ?
C4 C3 C2 117.4(9) . . ?
C4 C3 Si1 120.0(7) . . ?
C2 C3 Si1 122.6(7) . . ?
C5 C4 C3 122.5(9) . . ?
C4 C5 C6 120.8(9) . . ?
C5 C6 C1 119.4(9) . . ?
C15 C10 C11 118.1(10) . . ?
C15 C10 P1 123.0(9) . . ?
C11 C10 P1 118.7(8) . . ?
C12 C11 C10 121.5(13) . . ?
C13 C12 C11 119.4(15) . . ?
C12 C13 C14 121.6(15) . . ?
C13 C14 C15 119.6(15) . . ?
C10 C15 C14 119.8(13) . . ?
C21 C16 C17 118.2(10) . . ?
C21 C16 P1 119.1(8) . . ?
C17 C16 P1 122.3(8) . . ?
C18 C17 C16 120.6(12) . . ?
C19 C18 C17 121.6(14) . . ?
C18 C19 C20 117.9(13) . . ?
C19 C20 C21 120.8(12) . . ?
C16 C21 C20 120.6(11) . . ?
C27 C22 C23 120.3(8) . . ?
C27 C22 P2 119.0(7) . . ?
C23 C22 P2 120.7(7) . . ?
C22 C23 C24 119.1(9) . . ?
C22 C23 S2 124.3(7) . . ?
C24 C23 S2 116.6(7) . . ?
C25 C24 C23 117.2(9) . . ?
C25 C24 Si2 120.3(8) . . ?
C23 C24 Si2 122.5(8) . . ?
C26 C25 C24 124.2(10) . . ?
C25 C26 C27 118.4(10) . . ?
C26 C27 C22 120.7(10) . . ?
C36 C31 C32 117.9(10) . . ?
C36 C31 P2 122.6(8) . . ?
C32 C31 P2 119.5(8) . . ?
C31 C32 C33 120.3(12) . . ?
C34 C33 C32 120.8(12) . . ?
C33 C34 C35 120.5(12) . . ?
C34 C35 C36 118.7(13) . . ?
C31 C36 C35 121.7(12) . . ?
C38 C37 C42 117.8(9) . . ?
C38 C37 P2 120.3(8) . . ?
C42 C37 P2 121.6(8) . . ?
C39 C38 C37 121.0(12) . . ?
C40 C39 C38 120.6(13) . . ?
C39 C40 C41 120.2(13) . . ?
C40 C41 C42 121.3(12) . . ?
C37 C42 C41 119.1(10) . . ?
P4 Hg2 S3 126.49(10) . . ?
P4 Hg2 P3 127.76(9) . . ?
S3 Hg2 P3 84.21(8) . . ?
P4 Hg2 S4 82.02(9) . . ?
S3 Hg2 S4 118.07(10) . . ?
P3 Hg2 S4 123.32(9) . . ?
C44 S3 Hg2 103.6(3) . . ?
C65 S4 Hg2 102.3(3) . . ?
C52 P3 C58 105.8(4) . . ?
C52 P3 C43 103.0(4) . . ?
C58 P3 C43 109.3(4) . . ?
C52 P3 Hg2 122.8(3) . . ?
C58 P3 Hg2 111.3(3) . . ?
C43 P3 Hg2 103.9(3) . . ?
C64 P4 C79 108.8(4) . . ?
C64 P4 C73 104.2(4) . . ?
C79 P4 C73 108.4(5) . . ?
C64 P4 Hg2 103.0(3) . . ?
C79 P4 Hg2 119.4(4) . . ?
C73 P4 Hg2 111.8(3) . . ?
C51 Si3 C50 112.8(7) . . ?
C51 Si3 C45 110.3(5) . . ?
C50 Si3 C45 110.5(6) . . ?
C51 Si3 C49 109.5(7) . . ?
C50 Si3 C49 106.2(8) . . ?
C45 Si3 C49 107.4(5) . . ?
C71 Si4 C70 110.9(8) . . ?
C71 Si4 C72 107.0(7) . . ?
C70 Si4 C72 109.0(6) . . ?
C71 Si4 C66 112.6(5) . . ?
C70 Si4 C66 109.6(6) . . ?
C72 Si4 C66 107.6(5) . . ?
C48 C43 C44 119.9(9) . . ?
C48 C43 P3 119.8(7) . . ?
C44 C43 P3 120.2(7) . . ?
C43 C44 C45 119.0(8) . . ?
C43 C44 S3 124.7(7) . . ?
C45 C44 S3 116.3(7) . . ?
C46 C45 C44 117.2(9) . . ?
C46 C45 Si3 119.4(7) . . ?
C44 C45 Si3 123.4(7) . . ?
C47 C46 C45 122.8(9) . . ?
C48 C47 C46 118.6(9) . . ?
C43 C48 C47 122.3(10) . . ?
C53 C52 C57 117.2(10) . . ?
C53 C52 P3 124.5(8) . . ?
C57 C52 P3 118.3(8) . . ?
C54 C53 C52 121.6(11) . . ?
C55 C54 C53 120.4(12) . . ?
C54 C55 C56 119.9(12) . . ?
C55 C56 C57 120.0(12) . . ?
C56 C57 C52 120.8(11) . . ?
C63 C58 C59 120.3(10) . . ?
C63 C58 P3 123.2(8) . . ?
C59 C58 P3 116.4(8) . . ?
C60 C59 C58 119.0(11) . . ?
C61 C60 C59 122.0(13) . . ?
C60 C61 C62 118.6(13) . . ?
C61 C62 C63 120.5(13) . . ?
C58 C63 C62 119.6(11) . . ?
C69 C64 C65 120.5(8) . . ?
C69 C64 P4 118.8(7) . . ?
C65 C64 P4 120.3(7) . . ?
C64 C65 C66 118.9(8) . . ?
C64 C65 S4 123.0(7) . . ?
C66 C65 S4 118.1(7) . . ?
C67 C66 C65 118.4(9) . . ?
C67 C66 Si4 118.2(7) . . ?
C65 C66 Si4 123.3(7) . . ?
C68 C67 C66 122.3(9) . . ?
C69 C68 C67 118.5(10) . . ?
C68 C69 C64 121.3(9) . . ?
C74 C73 C78 118.1(10) . . ?
C74 C73 P4 122.6(8) . . ?
C78 C73 P4 119.2(9) . . ?
C73 C74 C75 120.7(12) . . ?
C76 C75 C74 119.5(14) . . ?
C77 C76 C75 122.1(14) . . ?
C76 C77 C78 119.2(13) . . ?
C73 C78 C77 120.4(12) . . ?
C84 C79 C80 116.1(10) . . ?
C84 C79 P4 119.6(9) . . ?
C80 C79 P4 124.3(8) . . ?
C81 C80 C79 122.1(12) . . ?
C82 C81 C80 120.0(13) . . ?
C83 C82 C81 119.1(14) . . ?
C82 C83 C84 122.0(14) . . ?
C79 C84 C83 120.7(13) . . ?
Cl2S C1S Cl1S 110.7(10) . . ?
Cl3A C2SA Cl4A 103(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 P1 2.455(3) . ?
Hg1 P2 2.467(2) . ?
Hg1 S2 2.512(3) . ?
Hg1 S1 2.553(2) . ?
S1 C2 1.761(9) . ?
S2 C23 1.759(9) . ?
P1 C10 1.801(9) . ?
P1 C1 1.801(9) . ?
P1 C16 1.802(10) . ?
P2 C22 1.801(9) . ?
P2 C37 1.805(9) . ?
P2 C31 1.805(9) . ?
Si1 C7 1.852(11) . ?
Si1 C9 1.854(11) . ?
Si1 C8 1.864(10) . ?
Si1 C3 1.891(9) . ?
Si2 C29 1.833(15) . ?
Si2 C28 1.862(19) . ?
Si2 C30 1.874(15) . ?
Si2 C24 1.888(10) . ?
C1 C6 1.386(12) . ?
C1 C2 1.416(12) . ?
C2 C3 1.414(12) . ?
C3 C4 1.380(12) . ?
C4 C5 1.366(13) . ?
C5 C6 1.375(12) . ?
C10 C15 1.379(14) . ?
C10 C11 1.382(15) . ?
C11 C12 1.371(16) . ?
C12 C13 1.35(2) . ?
C13 C14 1.35(2) . ?
C14 C15 1.402(17) . ?
C16 C21 1.373(13) . ?
C16 C17 1.375(14) . ?
C17 C18 1.368(16) . ?
C18 C19 1.366(17) . ?
C19 C20 1.375(17) . ?
C20 C21 1.379(15) . ?
C22 C27 1.396(12) . ?
C22 C23 1.403(12) . ?
C23 C24 1.426(12) . ?
C24 C25 1.388(14) . ?
C25 C26 1.361(14) . ?
C26 C27 1.384(13) . ?
C31 C36 1.358(14) . ?
C31 C32 1.369(13) . ?
C32 C33 1.386(16) . ?
C33 C34 1.331(18) . ?
C34 C35 1.359(18) . ?
C35 C36 1.391(15) . ?
C37 C38 1.377(13) . ?
C37 C42 1.377(13) . ?
C38 C39 1.367(16) . ?
C39 C40 1.324(18) . ?
C40 C41 1.339(17) . ?
C41 C42 1.384(14) . ?
Hg2 P4 2.462(3) . ?
Hg2 S3 2.489(3) . ?
Hg2 P3 2.492(2) . ?
Hg2 S4 2.537(3) . ?
S3 C44 1.758(9) . ?
S4 C65 1.761(9) . ?
P3 C52 1.807(10) . ?
P3 C58 1.815(10) . ?
P3 C43 1.819(9) . ?
P4 C64 1.800(9) . ?
P4 C79 1.803(10) . ?
P4 C73 1.813(10) . ?
Si3 C51 1.854(11) . ?
Si3 C50 1.873(13) . ?
Si3 C45 1.873(10) . ?
Si3 C49 1.883(13) . ?
Si4 C71 1.844(13) . ?
Si4 C70 1.853(13) . ?
Si4 C72 1.861(11) . ?
Si4 C66 1.891(10) . ?
C43 C48 1.359(12) . ?
C43 C44 1.420(12) . ?
C44 C45 1.420(12) . ?
C45 C46 1.401(13) . ?
C46 C47 1.375(13) . ?
C47 C48 1.363(13) . ?
C52 C53 1.374(13) . ?
C52 C57 1.376(14) . ?
C53 C54 1.358(15) . ?
C54 C55 1.348(17) . ?
C55 C56 1.356(16) . ?
C56 C57 1.375(15) . ?
C58 C63 1.357(13) . ?
C58 C59 1.376(13) . ?
C59 C60 1.373(15) . ?
C60 C61 1.349(18) . ?
C61 C62 1.375(17) . ?
C62 C63 1.387(15) . ?
C64 C69 1.394(12) . ?
C64 C65 1.405(12) . ?
C65 C66 1.416(12) . ?
C66 C67 1.400(13) . ?
C67 C68 1.395(14) . ?
C68 C69 1.370(13) . ?
C73 C74 1.378(14) . ?
C73 C78 1.386(14) . ?
C74 C75 1.395(15) . ?
C75 C76 1.351(18) . ?
C76 C77 1.334(18) . ?
C77 C78 1.412(17) . ?
C79 C84 1.351(15) . ?
C79 C80 1.381(14) . ?
C80 C81 1.372(15) . ?
C81 C82 1.331(17) . ?
C82 C83 1.327(18) . ?
C83 C84 1.379(18) . ?
Cl1S C1S 1.69(2) . ?
Cl2S C1S 1.61(2) . ?
Cl3A C2SA 1.689(18) . ?
Cl4A C2SA 1.694(19) . ?
