#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:36:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179979 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/73/7027318.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027318
loop_
_publ_author_name
'Knoepfler-Mühlecker, Anna'
'Scheffter, Birgit'
'Kopacka, Holger'
'Wurst, Klaus'
'Peringer, Paul'
_publ_section_title
;
 Host--guest chemistry of the cluster [Hg3(μ-dppm)3]4+
 [dppm = bis(diphenylphosphino)methane] with oxo- and
 fluoro-anions
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2525
_journal_paper_doi               10.1039/a901327j
_journal_year                    1999
_chemical_formula_sum            'C80 H70 F12 Hg3 O13 P6 S4'
_chemical_formula_weight         2383.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                100.74(3)
_cell_angle_beta                 96.81(4)
_cell_angle_gamma                112.99(4)
_cell_formula_units_Z            2
_cell_length_a                   14.831(5)
_cell_length_b                   15.045(5)
_cell_length_c                   23.190(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      5.4
_cell_volume                     4574(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7223
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         4.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.299
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       prism
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.130
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.104
_refine_ls_goodness_of_fit_obs   1.158
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         6403
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.460
_refine_ls_restrained_S_obs      1.158
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_obs          0.0690
_refine_ls_shift/esd_max         -0.014
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0247P)²+186.9466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2137
_refine_ls_wR_factor_obs         0.1473
_reflns_number_observed          5261
_reflns_number_total             6887
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901327jsup1.cif
_cod_data_source_block           4MeOH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+186.9466P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+186.9466P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4574.1(24)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027318
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Hg1 Hg 0.22324(8) 0.34129(7) 0.26086(5) 0.0466(4) Uani 1 d .
Hg2 Hg 0.18552(8) 0.50194(7) 0.25309(4) 0.0388(3) Uani 1 d .
Hg3 Hg 0.37686(9) 0.51240(8) 0.25278(5) 0.0510(4) Uani 1 d .
P12 P 0.0443(5) 0.2340(4) 0.2596(3) 0.039(2) Uani 1 d .
P13 P 0.3306(5) 0.2522(4) 0.2758(3) 0.037(2) Uani 1 d .
P21 P -0.0024(5) 0.4099(4) 0.2435(3) 0.035(2) Uani 1 d .
P23 P 0.2393(5) 0.6849(4) 0.2665(3) 0.030(2) Uani 1 d .
P31 P 0.5053(5) 0.4457(5) 0.2711(3) 0.047(2) Uani 1 d .
P32 P 0.4395(5) 0.6892(5) 0.2433(3) 0.036(2) Uani 1 d .
S1 S 0.3537(6) 0.5538(5) 0.4013(3) 0.046(2) Uani 1 d .
S2 S 0.1599(7) 0.3435(6) 0.1076(3) 0.062(2) Uani 1 d .
F1 F 0.4118(24) 0.7055(21) 0.4904(10) 0.177(12) Uani 1 d .
F2 F 0.4879(24) 0.6124(20) 0.4987(9) 0.154(11) Uani 1 d .
F3 F 0.3395(28) 0.5682(29) 0.5125(11) 0.211(17) Uani 1 d .
F4 F 0.1227(28) 0.3472(28) -0.0015(11) 0.210(15) Uani 1 d .
F5 F 0.1149(22) 0.2052(20) 0.0097(9) 0.154(11) Uani 1 d .
F6 F -0.0056(22) 0.2540(24) 0.0303(11) 0.177(13) Uani 1 d .
O1 O 0.3555(16) 0.4569(14) 0.3940(10) 0.086(7) Uani 1 d .
O2 O 0.2554(15) 0.5539(14) 0.3876(9) 0.070(6) Uani 1 d .
O3 O 0.4238(13) 0.6162(13) 0.3732(8) 0.061(5) Uani 1 d .
O4 O 0.1235(16) 0.2685(12) 0.1371(8) 0.072(6) Uani 1 d .
O5 O 0.1337(14) 0.4252(14) 0.1240(9) 0.068(6) Uani 1 d .
O6 O 0.2640(19) 0.3713(17) 0.1064(12) 0.105(8) Uani 1 d .
C1 C 0.3990(41) 0.6096(32) 0.4814(16) 0.099(13) Uani 1 d .
C2 C 0.0925(41) 0.2879(40) 0.0326(21) 0.127(17) Uani 1 d .
C12 C -0.0353(19) 0.2783(18) 0.2163(11) 0.048(7) Uiso 1 d .
H12A H -0.0296 0.2646 0.1737 0.058 Uiso 1 calc .
H12B H -0.1061 0.2400 0.2178 0.058 Uiso 1 calc .
C13 C 0.4593(18) 0.3467(17) 0.3090(10) 0.041(7) Uiso 1 d .
H13A H 0.4625 0.3771 0.3514 0.049 Uiso 1 calc .
H13B H 0.5047 0.3129 0.3091 0.049 Uiso 1 calc .
C23 C 0.3778(18) 0.7473(17) 0.2886(10) 0.041(7) Uiso 1 d .
H23A H 0.4007 0.8175 0.2862 0.049 Uiso 1 calc .
H23B H 0.3983 0.7480 0.3309 0.049 Uiso 1 calc .
C111 C 0.0057(18) 0.1022(17) 0.2247(11) 0.043(7) Uiso 1 d .
C112 C -0.0353(24) 0.0635(23) 0.1649(14) 0.077(10) Uiso 1 d .
H112 H -0.0483 0.1028 0.1402 0.093 Uiso 1 calc .
C113 C -0.0576(24) -0.0393(24) 0.1409(14) 0.079(10) Uiso 1 d .
H113 H -0.0931 -0.0715 0.1006 0.095 Uiso 1 calc .
C114 C -0.0291(26) -0.0909(25) 0.1748(16) 0.090(11) Uiso 1 d .
H114 H -0.0371 -0.1563 0.1565 0.108 Uiso 1 calc .
C115 C 0.0100(24) -0.0531(23) 0.2335(15) 0.081(10) Uiso 1 d .
H115 H 0.0269 -0.0908 0.2579 0.097 Uiso 1 calc .
C116 C 0.0255(23) 0.0502(23) 0.2581(14) 0.076(9) Uiso 1 d .
H116 H 0.0509 0.0795 0.3000 0.092 Uiso 1 calc .
C121 C 0.0116(19) 0.2432(17) 0.3328(11) 0.041(7) Uiso 1 d .
C122 C -0.0804(23) 0.1798(21) 0.3409(14) 0.069(9) Uiso 1 d .
H122 H -0.1274 0.1299 0.3073 0.082 Uiso 1 calc .
C123 C -0.1060(28) 0.1869(27) 0.3965(17) 0.099(12) Uiso 1 d .
H123 H -0.1693 0.1445 0.4024 0.119 Uiso 1 calc .
C124 C -0.0347(31) 0.2582(29) 0.4410(18) 0.106(12) Uiso 1 d .
H124 H -0.0508 0.2642 0.4795 0.127 Uiso 1 calc .
C125 C 0.0549(26) 0.3210(23) 0.4385(14) 0.079(10) Uiso 1 d .
H125 H 0.0997 0.3715 0.4726 0.095 Uiso 1 calc .
C126 C 0.0814(23) 0.3083(22) 0.3796(14) 0.072(9) Uiso 1 d .
H126 H 0.1473 0.3460 0.3750 0.087 Uiso 1 calc .
C131 C 0.3304(20) 0.1725(18) 0.2067(11) 0.046(7) Uiso 1 d .
C132 C 0.2515(21) 0.1435(20) 0.1598(13) 0.059(8) Uiso 1 d .
H132 H 0.2006 0.1661 0.1643 0.070 Uiso 1 calc .
C133 C 0.2448(26) 0.0801(24) 0.1047(15) 0.088(10) Uiso 1 d .
H133 H 0.1892 0.0555 0.0720 0.105 Uiso 1 calc .
C134 C 0.3263(30) 0.0567(26) 0.1024(17) 0.101(12) Uiso 1 d .
H134 H 0.3263 0.0166 0.0656 0.121 Uiso 1 calc .
C135 C 0.4014(25) 0.0848(23) 0.1459(15) 0.081(10) Uiso 1 d .
H135 H 0.4546 0.0660 0.1405 0.097 Uiso 1 calc .
C136 C 0.4046(22) 0.1437(20) 0.2019(13) 0.062(8) Uiso 1 d .
H136 H 0.4580 0.1624 0.2352 0.074 Uiso 1 calc .
C141 C 0.3007(19) 0.1793(18) 0.3295(11) 0.047(7) Uiso 1 d .
C142 C 0.2944(21) 0.0851(20) 0.3210(12) 0.059(8) Uiso 1 d .
H142 H 0.3103 0.0562 0.2858 0.071 Uiso 1 calc .
C143 C 0.2649(20) 0.0299(19) 0.3629(12) 0.053(8) Uiso 1 d .
H143 H 0.2591 -0.0366 0.3546 0.064 Uiso 1 calc .
C144 C 0.2447(25) 0.0660(25) 0.4138(15) 0.086(10) Uiso 1 d .
H144 H 0.2202 0.0255 0.4404 0.103 Uiso 1 calc .
C145 C 0.2603(33) 0.1624(35) 0.4264(20) 0.134(15) Uiso 1 d .
H145 H 0.2530 0.1933 0.4641 0.161 Uiso 1 calc .
C146 C 0.2890(27) 0.2203(26) 0.3810(17) 0.098(11) Uiso 1 d .
H146 H 0.2990 0.2881 0.3897 0.118 Uiso 1 calc .
C211 C -0.0729(17) 0.4409(16) 0.1868(10) 0.037(6) Uiso 1 d .
C212 C -0.0903(21) 0.3997(19) 0.1285(13) 0.059(8) Uiso 1 d .
H212 H -0.0730 0.3460 0.1152 0.070 Uiso 1 calc .
C213 C -0.1354(23) 0.4359(23) 0.0853(14) 0.077(9) Uiso 1 d .
H213 H -0.1455 0.4090 0.0434 0.092 Uiso 1 calc .
C214 C -0.1627(21) 0.5091(20) 0.1064(13) 0.061(8) Uiso 1 d .
H214 H -0.1965 0.5302 0.0782 0.073 Uiso 1 calc .
C215 C -0.1445(23) 0.5552(21) 0.1663(14) 0.072(9) Uiso 1 d .
H215 H -0.1618 0.6091 0.1791 0.086 Uiso 1 calc .
C216 C -0.0998(19) 0.5202(17) 0.2076(11) 0.045(7) Uiso 1 d .
H216 H -0.0874 0.5493 0.2494 0.054 Uiso 1 calc .
C221 C -0.0529(19) 0.4293(18) 0.3106(11) 0.045(7) Uiso 1 d .
C222 C -0.1490(21) 0.3714(19) 0.3115(12) 0.053(8) Uiso 1 d .
H222 H -0.1914 0.3201 0.2770 0.064 Uiso 1 calc .
C223 C -0.1849(21) 0.3873(20) 0.3629(13) 0.062(8) Uiso 1 d .
H223 H -0.2508 0.3434 0.3641 0.074 Uiso 1 calc .
C224 C -0.1307(26) 0.4612(24) 0.4101(15) 0.082(10) Uiso 1 d .
H224 H -0.1592 0.4754 0.4432 0.099 Uiso 1 calc .
C225 C -0.0279(26) 0.5200(23) 0.4107(15) 0.082(10) Uiso 1 d .
H225 H 0.0142 0.5707 0.4455 0.099 Uiso 1 calc .
C226 C 0.0085(19) 0.5024(18) 0.3613(12) 0.048(7) Uiso 1 d .
H226 H 0.0768 0.5406 0.3614 0.058 Uiso 1 calc .
C231 C 0.2019(18) 0.7247(17) 0.2033(10) 0.038(7) Uiso 1 d .
C232 C 0.2275(20) 0.8274(19) 0.2094(12) 0.053(8) Uiso 1 d .
H232 H 0.2669 0.8740 0.2462 0.064 Uiso 1 calc .
C233 C 0.1966(20) 0.8613(19) 0.1628(12) 0.054(8) Uiso 1 d .
H233 H 0.2167 0.9307 0.1668 0.065 Uiso 1 calc .
C234 C 0.1371(20) 0.7937(19) 0.1114(12) 0.051(7) Uiso 1 d .
H234 H 0.1131 0.8165 0.0800 0.062 Uiso 1 calc .
C235 C 0.1105(21) 0.6943(20) 0.1034(12) 0.059(8) Uiso 1 d .
H235 H 0.0713 0.6497 0.0658 0.070 Uiso 1 calc .
C236 C 0.1402(19) 0.6554(18) 0.1502(11) 0.050(7) Uiso 1 d .
H236 H 0.1190 0.5857 0.1454 0.060 Uiso 1 calc .
C241 C 0.1965(18) 0.7417(16) 0.3267(10) 0.035(6) Uiso 1 d .
C242 C 0.1069(20) 0.7498(18) 0.3126(12) 0.052(7) Uiso 1 d .
H242 H 0.0710 0.7293 0.2722 0.062 Uiso 1 calc .
C243 C 0.0699(22) 0.7901(20) 0.3609(13) 0.066(9) Uiso 1 d .
H243 H 0.0125 0.8030 0.3526 0.079 Uiso 1 calc .
C244 C 0.1171(24) 0.8090(21) 0.4171(14) 0.070(9) Uiso 1 d .
H244 H 0.0881 0.8291 0.4485 0.084 Uiso 1 calc .
C245 C 0.2017(23) 0.8015(21) 0.4315(13) 0.067(9) Uiso 1 d .
H245 H 0.2351 0.8228 0.4725 0.080 Uiso 1 calc .
C246 C 0.2451(21) 0.7618(19) 0.3868(12) 0.057(8) Uiso 1 d .
H246 H 0.3027 0.7500 0.3971 0.069 Uiso 1 calc .
C311 C 0.5399(20) 0.3923(18) 0.2041(11) 0.049(7) Uiso 1 d .
C312 C 0.4757(25) 0.3686(24) 0.1503(16) 0.085(10) Uiso 1 d .
H312 H 0.4210 0.3865 0.1470 0.102 Uiso 1 calc .
C313 C 0.4959(29) 0.3155(27) 0.0997(17) 0.102(12) Uiso 1 d .
H313 H 0.4529 0.2961 0.0615 0.122 Uiso 1 calc .
C314 C 0.5749(31) 0.2923(27) 0.1051(18) 0.106(12) Uiso 1 d .
H314 H 0.5889 0.2600 0.0703 0.127 Uiso 1 calc .
C315 C 0.6347(29) 0.3144(28) 0.1595(19) 0.107(12) Uiso 1 d .
H315 H 0.6893 0.2963 0.1630 0.129 Uiso 1 calc .
C316 C 0.6156(23) 0.3627(22) 0.2090(14) 0.071(9) Uiso 1 d .
H316 H 0.6556 0.3759 0.2474 0.085 Uiso 1 calc .
C321 C 0.6230(20) 0.5350(18) 0.3209(12) 0.050(7) Uiso 1 d .
C322 C 0.6380(22) 0.5590(21) 0.3780(13) 0.064(8) Uiso 1 d .
H322 H 0.5846 0.5232 0.3954 0.076 Uiso 1 calc .
C323 C 0.7236(27) 0.6316(25) 0.4173(16) 0.089(11) Uiso 1 d .
H323 H 0.7289 0.6473 0.4596 0.107 Uiso 1 calc .
C324 C 0.7992(29) 0.6789(27) 0.3912(18) 0.102(12) Uiso 1 d .
H324 H 0.8635 0.7222 0.4156 0.122 Uiso 1 calc .
C325 C 0.7859(31) 0.6663(29) 0.3351(20) 0.114(13) Uiso 1 d .
H325 H 0.8362 0.7085 0.3184 0.136 Uiso 1 calc .
C326 C 0.6952(32) 0.5886(30) 0.2959(18) 0.114(13) Uiso 1 d .
H326 H 0.6872 0.5761 0.2535 0.137 Uiso 1 calc .
C331 C 0.4066(18) 0.7010(17) 0.1683(11) 0.043(7) Uiso 1 d .
C332 C 0.4218(19) 0.7922(18) 0.1574(12) 0.050(7) Uiso 1 d .
H332 H 0.4536 0.8516 0.1890 0.061 Uiso 1 calc .
C333 C 0.3906(25) 0.7959(25) 0.1002(16) 0.087(10) Uiso 1 d .
H333 H 0.3958 0.8577 0.0930 0.104 Uiso 1 calc .
C334 C 0.3541(25) 0.7167(26) 0.0558(15) 0.086(10) Uiso 1 d .
H334 H 0.3359 0.7230 0.0166 0.103 Uiso 1 calc .
C335 C 0.3408(25) 0.6260(25) 0.0630(15) 0.086(10) Uiso 1 d .
H335 H 0.3122 0.5695 0.0294 0.104 Uiso 1 calc .
C336 C 0.3705(20) 0.6149(19) 0.1222(12) 0.057(8) Uiso 1 d .
H336 H 0.3655 0.5528 0.1288 0.068 Uiso 1 calc .
C341 C 0.5719(18) 0.7683(16) 0.2721(11) 0.037(6) Uiso 1 d .
C342 C 0.6076(23) 0.7902(21) 0.3316(13) 0.069(9) Uiso 1 d .
H342 H 0.5650 0.7653 0.3579 0.082 Uiso 1 calc .
C343 C 0.7145(26) 0.8538(24) 0.3543(15) 0.083(10) Uiso 1 d .
H343 H 0.7427 0.8697 0.3959 0.099 Uiso 1 calc .
C344 C 0.7729(25) 0.8899(23) 0.3166(16) 0.082(10) Uiso 1 d .
H344 H 0.8426 0.9304 0.3313 0.098 Uiso 1 calc .
C345 C 0.7341(29) 0.8693(27) 0.2600(18) 0.103(12) Uiso 1 d .
H345 H 0.7763 0.8989 0.2347 0.123 Uiso 1 calc .
C346 C 0.6350(24) 0.8069(22) 0.2345(13) 0.071(9) Uiso 1 d .
H346 H 0.6106 0.7907 0.1924 0.085 Uiso 1 calc .
S3 S 0.7270(29) 0.1103(18) 0.0776(11) 0.225(14) Uani 0.75 d PD
C3 C 0.6673(66) -0.0225(63) 0.0746(43) 0.164(28) Uiso 0.75 d P
O7 O 0.7272(86) 0.1277(82) 0.1414(31) 0.421(57) Uiso 0.75 d PD
O8 O 0.6737(35) 0.1191(33) 0.0282(23) 0.171(17) Uiso 0.75 d P
O9 O 0.7896(66) 0.0703(68) 0.0487(42) 0.325(42) Uiso 0.75 d P
F7 F 0.6167(45) -0.0827(45) 0.0296(29) 0.257(24) Uiso 0.75 d P
F8 F 0.6961(39) -0.0452(39) 0.1156(27) 0.236(22) Uiso 0.75 d P
F9 F 0.5762(66) 0.0061(60) 0.0801(37) 0.360(37) Uiso 0.75 d P
S4 S 0.5635(14) 0.0778(14) 0.3218(9) 0.141(6) Uani 0.75 d PD
C4 C 0.5821(72) 0.0658(64) 0.3911(26) 0.445(114) Uiso 0.75 d PD
O10 O 0.5779(35) 0.1738(38) 0.3237(22) 0.177(18) Uiso 0.75 d P
O11 O 0.4746(26) -0.0051(24) 0.2890(15) 0.103(10) Uiso 0.75 d P
O12 O 0.6415(50) 0.0668(44) 0.2996(28) 0.233(25) Uiso 0.75 d P
F10 F 0.5644(42) -0.0157(42) 0.4091(26) 0.268(24) Uiso 0.75 d PD
F11 F 0.6539(49) 0.1450(47) 0.4267(29) 0.285(26) Uiso 0.75 d PD
F12 F 0.5171(38) 0.0926(35) 0.4157(22) 0.222(19) Uiso 0.75 d PD
S5 S -0.0321(22) 0.0175(12) 0.4738(7) 0.158(11) Uani 0.50 d P
C5 C -0.0321(22) 0.0175(12) 0.4738(7) 0.158(11) Uani 0.50 d P
O13 O -0.1270(28) 0.0066(26) 0.4746(16) 0.188(15) Uiso 0.50 d P
F13 F -0.1270(28) 0.0066(26) 0.4746(16) 0.188(15) Uiso 0.50 d P
O14 O 0.0609(23) 0.1261(23) 0.4888(14) 0.166(11) Uiso 0.50 d P
F14 F 0.0609(23) 0.1261(23) 0.4888(14) 0.166(11) Uiso 0.50 d P
O15 O -0.0009(19) -0.0263(18) 0.4183(12) 0.137(9) Uiso 0.50 d P
F15 F -0.0009(19) -0.0263(18) 0.4183(12) 0.137(9) Uiso 0.50 d P
O16 O 0.4346(32) 0.4243(31) -0.0325(19) 0.225(17) Uiso 1 d .
C16 C 0.3322(44) 0.3203(43) -0.0817(27) 0.190(22) Uiso 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 '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
P13 Hg1 P12 111.2(2) . .
P13 Hg1 Hg2 155.4(2) . .
P12 Hg1 Hg2 93.0(2) . .
P13 Hg1 Hg3 94.8(2) . .
P12 Hg1 Hg3 154.0(2) . .
Hg2 Hg1 Hg3 61.17(5) . .
P13 Hg1 O4 106.5(4) . .
P12 Hg1 O4 74.3(4) . .
Hg2 Hg1 O4 83.4(3) . .
Hg3 Hg1 O4 98.1(4) . .
P13 Hg1 O1 76.9(4) . .
P12 Hg1 O1 113.1(4) . .
Hg2 Hg1 O1 90.0(3) . .
Hg3 Hg1 O1 72.6(4) . .
O4 Hg1 O1 170.5(5) . .
P23 Hg2 P21 111.9(2) . .
P23 Hg2 Hg1 152.1(2) . .
P21 Hg2 Hg1 94.63(15) . .
P23 Hg2 Hg3 94.2(2) . .
P21 Hg2 Hg3 153.80(15) . .
Hg1 Hg2 Hg3 59.97(5) . .
P23 Hg2 O5 103.0(4) . .
P21 Hg2 O5 82.9(4) . .
Hg1 Hg2 O5 88.1(3) . .
Hg3 Hg2 O5 89.4(4) . .
P23 Hg2 O2 85.4(4) . .
P21 Hg2 O2 100.2(4) . .
Hg1 Hg2 O2 81.5(4) . .
Hg3 Hg2 O2 83.3(4) . .
O5 Hg2 O2 169.4(5) . .
P31 Hg3 P32 117.0(2) . .
P31 Hg3 Hg1 92.9(2) . .
P32 Hg3 Hg1 150.0(2) . .
P31 Hg3 Hg2 150.8(2) . .
P32 Hg3 Hg2 91.1(2) . .
Hg1 Hg3 Hg2 58.86(5) . .
P31 Hg3 O3 91.7(4) . .
P32 Hg3 O3 79.5(4) . .
Hg1 Hg3 O3 97.3(4) . .
Hg2 Hg3 O3 85.6(4) . .
P31 Hg3 O6 97.9(4) . .
P32 Hg3 O6 103.4(4) . .
Hg1 Hg3 O6 74.0(4) . .
Hg2 Hg3 O6 81.9(4) . .
O3 Hg3 O6 167.2(5) . .
C121 P12 C111 107.6(11) . .
C121 P12 C12 104.8(11) . .
C111 P12 C12 108.1(11) . .
C121 P12 Hg1 114.6(8) . .
C111 P12 Hg1 113.4(8) . .
C12 P12 Hg1 107.7(8) . .
C141 P13 C131 108.4(12) . .
C141 P13 C13 103.9(11) . .
C131 P13 C13 109.1(12) . .
C141 P13 Hg1 114.0(9) . .
C131 P13 Hg1 113.2(9) . .
C13 P13 Hg1 107.8(8) . .
C12 P21 C211 105.6(11) . .
C12 P21 C221 109.0(11) . .
C211 P21 C221 104.9(11) . .
C12 P21 Hg2 107.2(9) . .
C211 P21 Hg2 111.8(8) . .
C221 P21 Hg2 117.7(9) . .
C231 P23 C241 104.1(11) . .
C231 P23 C23 107.9(11) . .
C241 P23 C23 105.0(11) . .
C231 P23 Hg2 117.2(8) . .
C241 P23 Hg2 113.8(7) . .
C23 P23 Hg2 108.2(8) . .
C13 P31 C321 103.9(12) . .
C13 P31 C311 105.9(11) . .
C321 P31 C311 105.4(13) . .
C13 P31 Hg3 109.7(8) . .
C321 P31 Hg3 114.9(9) . .
C311 P31 Hg3 116.1(9) . .
C23 P32 C331 105.6(11) . .
C23 P32 C341 104.5(11) . .
C331 P32 C341 108.0(11) . .
C23 P32 Hg3 106.1(8) . .
C331 P32 Hg3 114.6(8) . .
C341 P32 Hg3 116.9(8) . .
O3 S1 O1 112.1(13) . .
O3 S1 O2 112.6(11) . .
O1 S1 O2 116.2(12) . .
O3 S1 C1 106.0(19) . .
O1 S1 C1 103.4(18) . .
O2 S1 C1 105.3(20) . .
O4 S2 O5 115.2(12) . .
O4 S2 O6 111.8(14) . .
O5 S2 O6 115.0(13) . .
O4 S2 C2 104.5(18) . .
O5 S2 C2 102.1(22) . .
O6 S2 C2 106.7(22) . .
S1 O1 Hg1 102.3(10) . .
S1 O2 Hg2 109.1(10) . .
S1 O3 Hg3 106.2(9) . .
S2 O4 Hg1 109.7(10) . .
S2 O5 Hg2 109.9(9) . .
S2 O6 Hg3 101.0(12) . .
F3 C1 F2 111.2(40) . .
F3 C1 F1 108.4(42) . .
F2 C1 F1 106.5(38) . .
F3 C1 S1 113.7(35) . .
F2 C1 S1 110.2(31) . .
F1 C1 S1 106.4(28) . .
F4 C2 F6 113.0(44) . .
F4 C2 F5 104.9(45) . .
F6 C2 F5 108.8(42) . .
F4 C2 S2 111.7(36) . .
F6 C2 S2 110.4(35) . .
F5 C2 S2 107.8(30) . .
P21 C12 P12 113.5(13) . .
P31 C13 P13 114.9(13) . .
P32 C23 P23 114.1(12) . .
C116 C111 C112 122.2(27) . .
C116 C111 P12 116.8(22) . .
C112 C111 P12 120.9(21) . .
C111 C112 C113 116.7(28) . .
C114 C113 C112 120.8(31) . .
C115 C114 C113 121.9(33) . .
C114 C115 C116 116.1(30) . .
C111 C116 C115 121.9(29) . .
C126 C121 C122 120.2(26) . .
C126 C121 P12 117.8(22) . .
C122 C121 P12 121.8(20) . .
C123 C122 C121 122.1(29) . .
C124 C123 C122 114.5(36) . .
C125 C124 C123 128.4(39) . .
C124 C125 C126 115.6(32) . .
C121 C126 C125 118.7(28) . .
C136 C131 C132 121.6(25) . .
C136 C131 P13 121.3(21) . .
C132 C131 P13 117.1(21) . .
C131 C132 C133 120.6(28) . .
C134 C133 C132 114.4(31) . .
C135 C134 C133 125.4(37) . .
C134 C135 C136 119.7(34) . .
C131 C136 C135 118.2(27) . .
C146 C141 C142 117.6(28) . .
C146 C141 P13 118.5(23) . .
C142 C141 P13 123.8(21) . .
C141 C142 C143 121.1(26) . .
C144 C143 C142 123.0(27) . .
C143 C144 C145 117.2(35) . .
C144 C145 C146 119.6(40) . .
C141 C146 C145 120.9(34) . .
C212 C211 C216 120.5(23) . .
C212 C211 P21 122.8(20) . .
C216 C211 P21 116.4(17) . .
C211 C212 C213 120.4(26) . .
C214 C213 C212 117.7(28) . .
C213 C214 C215 123.9(28) . .
C214 C215 C216 117.7(27) . .
C215 C216 C211 119.7(24) . .
C222 C221 C226 119.7(24) . .
C222 C221 P21 120.8(19) . .
C226 C221 P21 119.4(20) . .
C221 C222 C223 119.6(25) . .
C224 C223 C222 122.0(29) . .
C223 C224 C225 118.7(31) . .
C226 C225 C224 119.2(29) . .
C225 C226 C221 120.4(27) . .
C236 C231 C232 119.5(22) . .
C236 C231 P23 121.0(18) . .
C232 C231 P23 119.2(18) . .
C233 C232 C231 121.4(24) . .
C234 C233 C232 118.7(24) . .
C233 C234 C235 122.1(25) . .
C234 C235 C236 121.3(25) . .
C231 C236 C235 116.9(22) . .
C242 C241 C246 121.5(23) . .
C242 C241 P23 118.0(18) . .
C246 C241 P23 119.8(19) . .
C241 C242 C243 118.1(24) . .
C244 C243 C242 119.1(28) . .
C245 C244 C243 123.6(31) . .
C244 C245 C246 121.6(28) . .
C241 C246 C245 115.5(25) . .
C316 C311 C312 121.7(28) . .
C316 C311 P31 121.0(21) . .
C312 C311 P31 116.4(23) . .
C311 C312 C313 116.1(31) . .
C314 C313 C312 121.1(36) . .
C313 C314 C315 120.9(39) . .
C314 C315 C316 119.4(37) . .
C311 C316 C315 120.7(31) . .
C322 C321 C326 117.0(30) . .
C322 C321 P31 124.9(24) . .
C326 C321 P31 117.5(26) . .
C321 C322 C323 126.9(30) . .
C324 C323 C322 115.0(33) . .
C325 C324 C323 121.1(40) . .
C324 C325 C326 121.0(41) . .
C321 C326 C325 118.1(37) . .
C332 C331 C336 121.7(23) . .
C332 C331 P32 121.6(19) . .
C336 C331 P32 116.7(19) . .
C333 C332 C331 119.0(25) . .
C334 C333 C332 121.2(32) . .
C333 C334 C335 122.7(34) . .
C334 C335 C336 119.8(30) . .
C331 C336 C335 115.3(25) . .
C342 C341 C346 120.5(25) . .
C342 C341 P32 118.0(21) . .
C346 C341 P32 121.4(20) . .
C341 C342 C343 117.5(27) . .
C344 C343 C342 120.2(31) . .
C345 C344 C343 119.8(35) . .
C344 C345 C346 123.7(36) . .
C345 C346 C341 118.1(29) . .
O8 S3 O7 135.7(58) . .
O8 S3 O9 99.5(45) . .
O7 S3 O9 124.8(61) . .
O8 S3 C3 104.0(41) . .
O7 S3 C3 86.2(54) . .
O9 S3 C3 76.4(41) . .
F8 C3 F7 121.6(91) . .
F8 C3 F9 115.1(83) . .
F7 C3 F9 87.3(71) . .
F8 C3 S3 115.4(75) . .
F7 C3 S3 121.6(77) . .
F9 C3 S3 79.6(50) . .
O10 S4 O12 105.7(37) . .
O10 S4 O11 122.2(27) . .
O12 S4 O11 107.0(33) . .
O10 S4 C4 109.3(38) . .
O12 S4 C4 104.0(42) . .
O11 S4 C4 107.3(38) . .
F11 C4 F10 114.3(61) . .
F11 C4 F12 88.7(58) . .
F10 C4 F12 98.6(61) . .
F11 C4 S4 111.8(58) . .
F10 C4 S4 128.6(65) . .
F12 C4 S4 104.0(54) . .
F13 S5 O13 0.0(52) . .
F13 S5 F15 123.5(25) . .
O13 S5 F15 123.5(25) . .
F13 S5 O15 123.5(25) . .
O13 S5 O15 123.5(25) . .
F15 S5 O15 0.0(36) . .
F13 S5 O14 121.9(26) . .
O13 S5 O14 121.9(26) . .
F15 S5 O14 94.6(19) . .
O15 S5 O14 94.6(19) . .
F13 S5 F14 121.9(26) . .
O13 S5 F14 121.9(26) . .
F15 S5 F14 94.6(19) . .
O15 S5 F14 94.6(19) . .
O14 S5 F14 0.0(45) . .
F13 S5 C5 121.2(25) . 2_556
O13 S5 C5 121.2(25) . 2_556
F15 S5 C5 97.3(24) . 2_556
O15 S5 C5 97.3(24) . 2_556
O14 S5 C5 90.5(21) . 2_556
F14 S5 C5 90.5(21) . 2_556
F13 S5 S5 121.2(25) . 2_556
O13 S5 S5 121.2(25) . 2_556
F15 S5 S5 97.3(24) . 2_556
O15 S5 S5 97.3(24) . 2_556
O14 S5 S5 90.5(21) . 2_556
F14 S5 S5 90.5(21) . 2_556
C5 S5 S5 0.0(24) 2_556 2_556
F13 C5 O13 0.0(52) . .
F13 C5 F15 123.5(25) . .
O13 C5 F15 123.5(25) . .
F13 C5 O15 123.5(25) . .
O13 C5 O15 123.5(25) . .
F15 C5 O15 0.0(36) . .
F13 C5 O14 121.9(26) . .
O13 C5 O14 121.9(26) . .
F15 C5 O14 94.6(19) . .
O15 C5 O14 94.6(19) . .
F13 C5 F14 121.9(26) . .
O13 C5 F14 121.9(26) . .
F15 C5 F14 94.6(19) . .
O15 C5 F14 94.6(19) . .
O14 C5 F14 0.0(45) . .
F13 C5 C5 121.2(25) . 2_556
O13 C5 C5 121.2(25) . 2_556
F15 C5 C5 97.3(24) . 2_556
O15 C5 C5 97.3(24) . 2_556
O14 C5 C5 90.5(21) . 2_556
F14 C5 C5 90.5(21) . 2_556
F13 C5 S5 121.2(25) . 2_556
O13 C5 S5 121.2(25) . 2_556
F15 C5 S5 97.3(24) . 2_556
O15 C5 S5 97.3(24) . 2_556
O14 C5 S5 90.5(21) . 2_556
F14 C5 S5 90.5(21) . 2_556
C5 C5 S5 0.0(24) 2_556 2_556
C5 O13 S5 0.0(22) . .
C5 F13 S5 0.0(22) . .
C5 O14 S5 0.0(30) . .
C5 F14 S5 0.0(30) . .
C5 O15 S5 0.0(28) . .
C5 F15 S5 0.0(28) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 P13 2.483(7) .
Hg1 P12 2.504(7) .
Hg1 Hg2 2.717(2) .
Hg1 Hg3 2.748(2) .
Hg1 O4 2.86(2) .
Hg1 O1 3.21(2) .
Hg2 P23 2.494(6) .
Hg2 P21 2.541(7) .
Hg2 Hg3 2.781(2) .
Hg2 O5 2.89(2) .
Hg2 O2 3.02(2) .
Hg3 P31 2.505(7) .
Hg3 P32 2.515(6) .
Hg3 O3 2.79(2) .
Hg3 O6 3.47(3) .
P12 C121 1.81(2) .
P12 C111 1.82(2) .
P12 C12 1.85(3) .
P13 C141 1.79(3) .
P13 C131 1.81(3) .
P13 C13 1.84(2) .
P21 C12 1.81(2) .
P21 C211 1.82(2) .
P21 C221 1.83(3) .
P23 C231 1.79(2) .
P23 C241 1.81(2) .
P23 C23 1.85(3) .
P31 C13 1.82(2) .
P31 C321 1.82(3) .
P31 C311 1.84(3) .
P32 C23 1.79(3) .
P32 C331 1.81(2) .
P32 C341 1.81(2) .
S1 O3 1.42(2) .
S1 O1 1.45(2) .
S1 O2 1.45(2) .
S1 C1 1.81(4) .
S2 O4 1.39(2) .
S2 O5 1.43(2) .
S2 O6 1.44(2) .
S2 C2 1.77(5) .
F1 C1 1.35(4) .
F2 C1 1.31(5) .
F3 C1 1.25(5) .
F4 C2 1.29(4) .
F5 C2 1.44(5) .
F6 C2 1.33(5) .
C111 C116 1.29(3) .
C111 C112 1.36(4) .
C112 C113 1.43(4) .
C113 C114 1.34(4) .
C114 C115 1.33(4) .
C115 C116 1.47(4) .
C121 C126 1.32(3) .
C121 C122 1.39(3) .
C122 C123 1.38(4) .
C123 C124 1.33(4) .
C124 C125 1.31(4) .
C125 C126 1.47(4) .
C131 C136 1.34(3) .
C131 C132 1.36(3) .
C132 C133 1.41(4) .
C133 C134 1.39(4) .
C134 C135 1.28(4) .
C135 C136 1.41(4) .
C141 C146 1.30(4) .
C141 C142 1.36(3) .
C142 C143 1.39(3) .
C143 C144 1.32(4) .
C144 C145 1.34(5) .
C145 C146 1.49(5) .
C211 C212 1.33(3) .
C211 C216 1.42(3) .
C212 C213 1.44(4) .
C213 C214 1.35(4) .
C214 C215 1.37(4) .
C215 C216 1.39(3) .
C221 C222 1.35(3) .
C221 C226 1.38(3) .
C222 C223 1.38(4) .
C223 C224 1.31(4) .
C224 C225 1.43(4) .
C225 C226 1.35(4) .
C231 C236 1.40(3) .
C231 C232 1.41(3) .
C232 C233 1.38(3) .
C233 C234 1.35(3) .
C234 C235 1.36(3) .
C235 C236 1.43(3) .
C241 C242 1.39(3) .
C241 C246 1.41(3) .
C242 C243 1.44(4) .
C243 C244 1.33(4) .
C244 C245 1.31(4) .
C245 C246 1.44(4) .
C311 C316 1.36(3) .
C311 C312 1.37(4) .
C312 C313 1.42(4) .
C313 C314 1.35(4) .
C314 C315 1.36(5) .
C315 C316 1.36(4) .
C321 C322 1.27(3) .
C321 C326 1.33(4) .
C322 C323 1.38(4) .
C323 C324 1.35(4) .
C324 C325 1.26(5) .
C325 C326 1.45(5) .
C331 C332 1.38(3) .
C331 C336 1.38(3) .
C332 C333 1.37(4) .
C333 C334 1.30(4) .
C334 C335 1.35(4) .
C335 C336 1.45(4) .
C341 C342 1.35(3) .
C341 C346 1.39(3) .
C342 C343 1.46(4) .
C343 C344 1.34(4) .
C344 C345 1.30(4) .
C345 C346 1.38(4) .
S3 O8 1.37(5) .
S3 O7 1.45(6) .
S3 O9 1.45(9) .
S3 C3 1.83(8) .
C3 F8 1.16(8) .
C3 F7 1.18(8) .
C3 F9 1.58(10) .
S4 O10 1.37(5) .
S4 O12 1.37(6) .
S4 O11 1.41(3) .
S4 C4 1.65(5) .
C4 F11 1.29(7) .
C4 F10 1.31(6) .
C4 F12 1.33(7) .
S5 F13 1.35(4) .
S5 O13 1.35(4) .
S5 F15 1.54(3) .
S5 O15 1.54(3) .
S5 O14 1.61(3) .
S5 F14 1.61(3) .
S5 C5 1.74(5) 2_556
S5 S5 1.74(5) 2_556
C5 F13 1.35(4) .
C5 O13 1.35(4) .
C5 F15 1.54(3) .
C5 O15 1.54(3) .
C5 O14 1.61(3) .
C5 F14 1.61(3) .
C5 C5 1.74(5) 2_556
C5 S5 1.74(5) 2_556
O16 C16 1.77(6) .
