#------------------------------------------------------------------------------
#$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $
#$Revision: 134621 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/00/4300072.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_4300072
loop_
_publ_author_name
'Udo Brand'
'John R. Shapley'
_publ_section_title
;
Carbidohexarhenate Cluster Cores Bicapped by Mercury with Acetate or
Thiolate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              32
_journal_page_last               36
_journal_paper_doi               10.1021/ic990722v
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C81 H56 Br2 Hg2 O20 P2 Re6 S2'
_chemical_formula_weight         3153.52
_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                107.5600(10)
_cell_angle_beta                 102.1990(10)
_cell_angle_gamma                113.8720(10)
_cell_formula_units_Z            1
_cell_length_a                   12.3703(7)
_cell_length_b                   13.8241(7)
_cell_length_c                   15.0331(8)
_cell_measurement_temperature    198(2)
_cell_volume                     2071.0(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω 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  0.1368
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8203
_diffrn_reflns_theta_max         21.75
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    13.545
_exptl_absorpt_correction_T_max  0.6789
_exptl_absorpt_correction_T_min  0.1336
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.529
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platy
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.876
_refine_diff_density_min         -4.579
_refine_diff_density_rms         0.475
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.093
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         4554
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_obs          0.0730
_refine_ls_shift/esd_max         0.018
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1415P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2051
_refine_ls_wR_factor_obs         0.1857
_reflns_number_observed          3733
_reflns_number_total             4822
_reflns_observed_criterion       >2sigma(I)
_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.

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1415P)^2^+0.0000P] 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^)+(0.1415P)^2^+0.0000P] 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        2070.9(2)
_cod_database_code               4300072
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
_atom_site_disorder_group
Hg1 Hg 0.68394(7) 0.62050(7) 0.25609(6) 0.0341(4) Uani 1 d . .
Re1 Re 0.43998(7) 0.43325(6) 0.10362(6) 0.0237(3) Uani 1 d . .
Re2 Re 0.68384(7) 0.51848(6) 0.05907(6) 0.0236(3) Uani 1 d . .
Re3 Re 0.56865(7) 0.67540(6) 0.10535(6) 0.0242(3) Uani 1 d . .
C C 0.5000 0.5000 0.0000 0.035(8) Uani 1 d S .
C11 C 0.2701(19) 0.2994(17) 0.0413(14) 0.027(5) Uani 1 d U .
O11 O 0.1684(15) 0.2208(14) 0.0129(13) 0.064(5) Uani 1 d . .
C12 C 0.3953(19) 0.4991(17) 0.2130(17) 0.036(5) Uani 1 d . .
O12 O 0.3716(15) 0.5347(14) 0.2832(12) 0.053(4) Uani 1 d . .
C13 C 0.4933(18) 0.3458(19) 0.1677(16) 0.038(6) Uani 1 d . .
O13 O 0.5132(15) 0.2920(13) 0.2065(12) 0.051(4) Uani 1 d . .
C21 C 0.8520(19) 0.6516(17) 0.1344(14) 0.029(5) Uani 1 d U .
O21 O 0.9589(14) 0.7274(13) 0.1728(12) 0.056(5) Uani 1 d . .
C22 C 0.7515(20) 0.4712(17) -0.0335(16) 0.035(6) Uani 1 d . .
O22 O 0.7996(16) 0.4404(15) -0.0936(12) 0.054(4) Uani 1 d . .
C23 C 0.7251(20) 0.4301(20) 0.1206(16) 0.038(5) Uani 1 d . .
O23 O 0.7493(14) 0.3723(13) 0.1533(13) 0.054(5) Uani 1 d . .
C31 C 0.5045(23) 0.7328(19) 0.2020(18) 0.049(7) Uani 1 d . .
O31 O 0.4690(16) 0.7703(15) 0.2624(12) 0.054(4) Uani 1 d . .
C32 C 0.7402(22) 0.8079(20) 0.1827(17) 0.043(6) Uiso 1 d . .
O32 O 0.8431(16) 0.8884(15) 0.2215(14) 0.071(5) Uani 1 d . .
C33 C 0.5328(21) 0.7691(18) 0.0480(14) 0.041(6) Uani 1 d . .
O33 O 0.5126(15) 0.8307(12) 0.0170(13) 0.061(5) Uani 1 d . .
S1 S 0.8307(6) 0.7222(6) 0.4274(4) 0.056(2) Uani 1 d . .
Br1 Br 0.6617(2) 1.0868(2) 0.6366(2) 0.0455(6) Uani 1 d . .
C101 C 0.7813(17) 0.8219(15) 0.4839(12) 0.022(4) Uani 1 d U .
C102 C 0.8715(19) 0.9324(16) 0.5540(15) 0.039(6) Uani 1 d . .
H102 H 0.9591(19) 0.9547(16) 0.5699(15) 0.046 Uiso 1 calc R .
C103 C 0.8408(20) 1.0154(18) 0.6040(15) 0.035(5) Uani 1 d . .
H103 H 0.9049(20) 1.0924(18) 0.6532(15) 0.042 Uiso 1 calc R .
C104 C 0.7096(23) 0.9781(17) 0.5772(14) 0.040(6) Uani 1 d . .
C105 C 0.6180(22) 0.8664(19) 0.5096(15) 0.043(6) Uani 1 d . .
H105 H 0.5303(22) 0.8438(19) 0.4933(15) 0.052 Uiso 1 calc R .
C106 C 0.6517(20) 0.7834(18) 0.4632(15) 0.037(5) Uani 1 d U .
H106 H 0.5881(20) 0.7041(18) 0.4194(15) 0.045 Uiso 1 calc R .
P1 P -0.0702(4) 0.2450(4) 0.2186(4) 0.0259(12) Uani 1 d . .
C1P C 0.0014(17) 0.4032(15) 0.2840(13) 0.022(4) Uani 1 d . .
C2P C 0.0904(19) 0.4727(15) 0.2513(15) 0.038(5) Uani 1 d . .
H2P H 0.1158(19) 0.4388(15) 0.2008(15) 0.046 Uiso 1 calc R .
C3P C 0.1390(20) 0.5963(18) 0.2991(15) 0.039(5) Uani 1 d U .
H3P H 0.1992(20) 0.6475(18) 0.2811(15) 0.047 Uiso 1 calc R .
C4P C 0.0996(23) 0.6386(19) 0.3684(16) 0.052(7) Uani 1 d . .
H4P H 0.1337(23) 0.7211(19) 0.3984(16) 0.062 Uiso 1 calc R .
C5P C 0.0131(20) 0.5732(18) 0.4010(16) 0.041(6) Uani 1 d . .
H5P H -0.0134(20) 0.6083(18) 0.4501(16) 0.049 Uiso 1 calc R .
C6P C -0.0332(18) 0.4526(18) 0.3576(16) 0.038(6) Uani 1 d . .
H6P H -0.0898(18) 0.4042(18) 0.3798(16) 0.045 Uiso 1 calc R .
C7P C 0.0502(18) 0.2068(18) 0.2269(14) 0.032(5) Uani 1 d . .
C8P C 0.1753(19) 0.2845(19) 0.3006(16) 0.041(6) Uani 1 d . .
H8P H 0.1976(19) 0.3600(19) 0.3474(16) 0.049 Uiso 1 calc R .
C9P C 0.2671(19) 0.2479(21) 0.3037(20) 0.049(7) Uani 1 d . .
H9P H 0.3514(19) 0.2995(21) 0.3535(20) 0.058 Uiso 1 calc R .
C10P C 0.2378(24) 0.1412(23) 0.2374(20) 0.054(7) Uani 1 d . .
H10P H 0.3020(24) 0.1198(23) 0.2414(20) 0.065 Uiso 1 calc R .
C11P C 0.1128(22) 0.0603(22) 0.1618(20) 0.056(7) Uani 1 d . .
H11P H 0.0907(22) -0.0156(22) 0.1160(20) 0.067 Uiso 1 calc R .
C12P C 0.0253(19) 0.0987(19) 0.1590(16) 0.038(5) Uani 1 d . .
H12P H -0.0576(19) 0.0478(19) 0.1071(16) 0.046 Uiso 1 calc R .
C13P C -0.1639(19) 0.1876(17) 0.0884(17) 0.042(6) Uani 1 d . .
C14P C -0.1319(20) 0.2433(19) 0.0272(15) 0.045(6) Uani 1 d . .
H14P H -0.0552(20) 0.3170(19) 0.0562(15) 0.054 Uiso 1 calc R .
C15P C -0.2019(20) 0.1994(18) -0.0680(16) 0.038(5) Uani 1 d . .
H15P H -0.1753(20) 0.2411(18) -0.1064(16) 0.046 Uiso 1 calc R .
C16P C -0.3134(24) 0.0939(19) -0.1133(17) 0.051(7) Uani 1 d . .
H16P H -0.3645(24) 0.0640(19) -0.1825(17) 0.061 Uiso 1 calc R .
C17P C -0.3520(20) 0.0309(20) -0.0601(16) 0.043(6) Uani 1 d . .
H17P H -0.4271(20) -0.0442(20) -0.0915(16) 0.051 Uiso 1 calc R .
C18P C -0.2777(21) 0.0807(19) 0.0402(17) 0.044(6) Uani 1 d . .
H18P H -0.3055(21) 0.0400(19) 0.0790(17) 0.053 Uiso 1 calc R .
C19P C -0.1698(16) 0.1790(15) 0.2796(13) 0.026(5) Uani 1 d . .
C20P C -0.1324(18) 0.1302(17) 0.3375(14) 0.033(5) Uani 1 d . .
H20P H -0.0544(18) 0.1297(17) 0.3459(14) 0.040 Uiso 1 calc R .
C21P C -0.2076(23) 0.0834(20) 0.3818(17) 0.054(7) Uani 1 d . .
H21P H -0.1835(23) 0.0462(20) 0.4195(17) 0.064 Uiso 1 calc R .
C22P C -0.3193(20) 0.0862(17) 0.3756(15) 0.039(6) Uani 1 d . .
H22P H -0.3685(20) 0.0554(17) 0.4111(15) 0.047 Uiso 1 calc R .
C23P C -0.3583(18) 0.1357(16) 0.3153(15) 0.034(5) Uani 1 d . .
H23P H -0.4360(18) 0.1366(16) 0.3082(15) 0.041 Uiso 1 calc R .
C24P C -0.2854(18) 0.1817(16) 0.2678(14) 0.028(5) Uani 1 d . .
H24P H -0.3108(18) 0.2155(16) 0.2271(14) 0.034 Uiso 1 calc R .
O1 O 0.3431(41) 0.5804(32) 0.5465(29) 0.229(21) Uani 1 d . .
H1 H 0.3515(41) 0.6080(32) 0.5041(29) 0.343 Uiso 1 calc R .
C10 C 0.3969(30) 0.5089(27) 0.5396(25) 0.100(12) Uani 1 d . .
H10A H 0.4370(30) 0.5116(27) 0.4900(25) 0.151 Uiso 1 calc R .
H10B H 0.3300(30) 0.4280(27) 0.5182(25) 0.151 Uiso 1 calc R .
H10C H 0.4617(30) 0.5366(27) 0.6056(25) 0.151 Uiso 1 calc R .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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
S1 Hg1 Re1 149.6(2) . . ?
S1 Hg1 Re2 138.1(2) . . ?
Re1 Hg1 Re2 64.53(3) . . ?
S1 Hg1 Re3 137.9(2) . . ?
Re1 Hg1 Re3 64.29(3) . . ?
Re2 Hg1 Re3 63.79(3) . . ?
C11 Re1 C12 88.6(8) . . ?
C11 Re1 C13 87.5(7) . . ?
C12 Re1 C13 92.6(9) . . ?
C11 Re1 C 113.1(5) . . ?
C12 Re1 C 130.0(5) . . ?
C13 Re1 C 130.8(6) . . ?
C11 Re1 Hg1 160.3(5) . . ?
C12 Re1 Hg1 77.2(6) . . ?
C13 Re1 Hg1 79.8(6) . . ?
C Re1 Hg1 86.60(3) . . ?
C11 Re1 Re2 78.7(5) . 2_665 ?
C12 Re1 Re2 102.6(6) . 2_665 ?
C13 Re1 Re2 159.0(7) . 2_665 ?
C Re1 Re2 45.39(2) . 2_665 ?
Hg1 Re1 Re2 117.39(3) . 2_665 ?
C11 Re1 Re3 80.1(6) . 2_665 ?
C12 Re1 Re3 161.4(6) . 2_665 ?
C13 Re1 Re3 101.5(7) . 2_665 ?
C Re1 Re3 45.29(2) . 2_665 ?
Hg1 Re1 Re3 117.04(3) . 2_665 ?
Re2 Re1 Re3 60.81(3) 2_665 2_665 ?
C11 Re1 Re3 136.1(5) . . ?
C12 Re1 Re3 88.5(5) . . ?
C13 Re1 Re3 136.4(5) . . ?
C Re1 Re3 44.24(2) . . ?
Hg1 Re1 Re3 58.02(2) . . ?
Re2 Re1 Re3 59.39(2) 2_665 . ?
Re3 Re1 Re3 89.54(3) 2_665 . ?
C11 Re1 Re2 137.9(6) . . ?
C12 Re1 Re2 133.5(5) . . ?
C13 Re1 Re2 90.2(5) . . ?
C Re1 Re2 44.19(2) . . ?
Hg1 Re1 Re2 57.74(3) . . ?
Re2 Re1 Re2 89.59(3) 2_665 . ?
Re3 Re1 Re2 59.30(2) 2_665 . ?
Re3 Re1 Re2 59.49(2) . . ?
C22 Re2 C23 87.7(9) . . ?
C22 Re2 C21 85.2(9) . . ?
C23 Re2 C21 91.9(8) . . ?
C22 Re2 C 117.1(6) . . ?
C23 Re2 C 127.3(6) . . ?
C21 Re2 C 133.0(6) . . ?
C22 Re2 Hg1 155.9(6) . . ?
C23 Re2 Hg1 78.3(7) . . ?
C21 Re2 Hg1 75.9(6) . . ?
C Re2 Hg1 86.87(3) . . ?
C22 Re2 Re1 81.4(6) . 2_665 ?
C23 Re2 Re1 158.1(7) . 2_665 ?
C21 Re2 Re1 106.0(5) . 2_665 ?
C Re2 Re1 45.81(2) . 2_665 ?
Hg1 Re2 Re1 117.88(3) . 2_665 ?
C22 Re2 Re3 84.2(6) . 2_665 ?
C23 Re2 Re3 98.9(6) . 2_665 ?
C21 Re2 Re3 164.5(6) . 2_665 ?
C Re2 Re3 45.32(2) . 2_665 ?
Hg1 Re2 Re3 117.05(3) . 2_665 ?
Re1 Re2 Re3 61.28(2) 2_665 2_665 ?
C22 Re2 Re3 137.9(6) . . ?
C23 Re2 Re3 134.4(7) . . ?
C21 Re2 Re3 90.4(6) . . ?
C Re2 Re3 44.63(2) . . ?
Hg1 Re2 Re3 58.26(3) . . ?
Re1 Re2 Re3 59.64(3) 2_665 . ?
Re3 Re2 Re3 89.95(3) 2_665 . ?
C22 Re2 Re1 141.5(6) . . ?
C23 Re2 Re1 86.4(6) . . ?
C21 Re2 Re1 133.0(6) . . ?
C Re2 Re1 44.60(2) . . ?
Hg1 Re2 Re1 57.73(3) . . ?
Re1 Re2 Re1 90.41(3) 2_665 . ?
Re3 Re2 Re1 59.33(3) 2_665 . ?
Re3 Re2 Re1 60.17(3) . . ?
C33 Re3 C31 85.1(9) . . ?
C33 Re3 C32 87.5(9) . . ?
C31 Re3 C32 92.7(9) . . ?
C33 Re3 C 114.9(6) . . ?
C31 Re3 C 129.8(6) . . ?
C32 Re3 C 131.4(7) . . ?
C33 Re3 Hg1 158.0(6) . . ?
C31 Re3 Hg1 83.9(6) . . ?
C32 Re3 Hg1 74.2(6) . . ?
C Re3 Hg1 86.66(3) . . ?
C33 Re3 Re2 83.3(6) . 2_665 ?
C31 Re3 Re2 97.9(7) . 2_665 ?
C32 Re3 Re2 165.3(6) . 2_665 ?
C Re3 Re2 45.37(2) . 2_665 ?
Hg1 Re3 Re2 117.01(3) . 2_665 ?
C33 Re3 Re1 78.6(7) . 2_665 ?
C31 Re3 Re1 154.7(7) . 2_665 ?
C32 Re3 Re1 105.6(7) . 2_665 ?
C Re3 Re1 45.77(2) . 2_665 ?
Hg1 Re3 Re1 117.49(3) . 2_665 ?
Re2 Re3 Re1 61.37(3) 2_665 2_665 ?
C33 Re3 Re2 135.0(7) . . ?
C31 Re3 Re2 139.9(6) . . ?
C32 Re3 Re2 88.5(7) . . ?
C Re3 Re2 44.68(2) . . ?
Hg1 Re3 Re2 57.95(3) . . ?
Re2 Re3 Re2 90.05(3) 2_665 . ?
Re1 Re3 Re2 59.55(2) 2_665 . ?
C33 Re3 Re1 141.3(6) . . ?
C31 Re3 Re1 90.4(6) . . ?
C32 Re3 Re1 131.2(6) . . ?
C Re3 Re1 44.70(2) . . ?
Hg1 Re3 Re1 57.70(2) . . ?
Re2 Re3 Re1 59.33(2) 2_665 . ?
Re1 Re3 Re1 90.46(3) 2_665 . ?
Re2 Re3 Re1 60.34(3) . . ?
Re3 C Re3 180.0 2_665 . ?
Re3 C Re2 89.31(3) 2_665 . ?
Re3 C Re2 90.69(3) . . ?
Re3 C Re2 90.69(3) 2_665 2_665 ?
Re3 C Re2 89.31(3) . 2_665 ?
Re2 C Re2 180.0 . 2_665 ?
Re3 C Re1 88.94(3) 2_665 . ?
Re3 C Re1 91.06(3) . . ?
Re2 C Re1 91.21(3) . . ?
Re2 C Re1 88.79(3) 2_665 . ?
Re3 C Re1 91.06(3) 2_665 2_665 ?
Re3 C Re1 88.94(3) . 2_665 ?
Re2 C Re1 88.79(3) . 2_665 ?
Re2 C Re1 91.21(3) 2_665 2_665 ?
Re1 C Re1 180.0 . 2_665 ?
O11 C11 Re1 173.6(17) . . ?
O12 C12 Re1 174.7(18) . . ?
O13 C13 Re1 173.2(18) . . ?
O21 C21 Re2 172.8(19) . . ?
O22 C22 Re2 178.4(17) . . ?
O23 C23 Re2 176.5(21) . . ?
O31 C31 Re3 178.1(20) . . ?
O32 C32 Re3 174.1(20) . . ?
O33 C33 Re3 176.9(19) . . ?
C101 S1 Hg1 102.5(6) . . ?
C102 C101 C106 120.3(19) . . ?
C102 C101 S1 119.1(16) . . ?
C106 C101 S1 120.3(14) . . ?
C101 C102 C103 122.7(20) . . ?
C102 C103 C104 116.3(19) . . ?
C105 C104 C103 121.6(21) . . ?
C105 C104 Br1 119.9(19) . . ?
C103 C104 Br1 118.5(15) . . ?
C104 C105 C106 120.9(22) . . ?
C101 C106 C105 117.9(19) . . ?
C7P P1 C13P 107.8(10) . . ?
C7P P1 C19P 108.8(9) . . ?
C13P P1 C19P 109.4(9) . . ?
C7P P1 C1P 110.1(9) . . ?
C13P P1 C1P 112.6(8) . . ?
C19P P1 C1P 108.0(9) . . ?
C6P C1P C2P 121.6(17) . . ?
C6P C1P P1 121.3(14) . . ?
C2P C1P P1 117.0(14) . . ?
C1P C2P C3P 116.1(19) . . ?
C4P C3P C2P 119.4(20) . . ?
C3P C4P C5P 125.6(21) . . ?
C4P C5P C6P 116.2(21) . . ?
C1P C6P C5P 121.0(19) . . ?
C12P C7P C8P 117.4(18) . . ?
C12P C7P P1 120.8(15) . . ?
C8P C7P P1 121.7(16) . . ?
C7P C8P C9P 118.8(21) . . ?
C10P C9P C8P 121.6(22) . . ?
C9P C10P C11P 121.4(21) . . ?
C12P C11P C10P 116.1(24) . . ?
C11P C12P C7P 124.7(21) . . ?
C18P C13P C14P 114.7(19) . . ?
C18P C13P P1 121.1(16) . . ?
C14P C13P P1 124.2(15) . . ?
C15P C14P C13P 123.1(19) . . ?
C14P C15P C16P 120.8(20) . . ?
C15P C16P C17P 120.6(21) . . ?
C18P C17P C16P 117.1(21) . . ?
C17P C18P C13P 123.6(20) . . ?
C20P C19P C24P 121.2(17) . . ?
C20P C19P P1 120.2(15) . . ?
C24P C19P P1 118.5(14) . . ?
C21P C20P C19P 118.5(20) . . ?
C20P C21P C22P 123.1(19) . . ?
C21P C22P C23P 118.4(18) . . ?
C24P C23P C22P 119.9(20) . . ?
C23P C24P C19P 118.9(18) . . ?
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 S1 2.383(6) . ?
Hg1 Re1 2.8697(10) . ?
Hg1 Re2 2.8702(11) . ?
Hg1 Re3 2.8798(10) . ?
Re1 C11 1.92(2) . ?
Re1 C12 1.93(3) . ?
Re1 C13 1.98(2) . ?
Re1 C 2.1520(7) . ?
Re1 Re2 3.0004(10) 2_665 ?
Re1 Re3 3.0029(11) 2_665 ?
Re1 Re3 3.0591(11) . ?
Re1 Re2 3.0643(11) . ?
Re2 C22 1.86(3) . ?
Re2 C23 1.90(2) . ?
Re2 C21 1.91(2) . ?
Re2 C 2.1366(8) . ?
Re2 Re1 3.0004(10) 2_665 ?
Re2 Re3 3.0021(10) 2_665 ?
Re2 Re3 3.0382(12) . ?
Re3 C33 1.90(2) . ?
Re3 C31 1.92(3) . ?
Re3 C32 1.93(2) . ?
Re3 C 2.1346(8) . ?
Re3 Re2 3.0021(10) 2_665 ?
Re3 Re1 3.0029(11) 2_665 ?
C Re3 2.1346(8) 2_665 ?
C Re2 2.1366(8) 2_665 ?
C Re1 2.1520(7) 2_665 ?
C11 O11 1.15(2) . ?
C12 O12 1.17(3) . ?
C13 O13 1.14(2) . ?
C21 O21 1.17(2) . ?
C22 O22 1.25(3) . ?
C23 O23 1.16(2) . ?
C31 O31 1.16(3) . ?
C32 O32 1.16(3) . ?
C33 O33 1.17(2) . ?
S1 C101 1.79(2) . ?
Br1 C104 1.88(2) . ?
C101 C102 1.36(3) . ?
C101 C106 1.40(3) . ?
C102 C103 1.41(3) . ?
C103 C104 1.41(3) . ?
C104 C105 1.36(3) . ?
C105 C106 1.41(3) . ?
P1 C7P 1.76(2) . ?
P1 C13P 1.78(2) . ?
P1 C19P 1.81(2) . ?
P1 C1P 1.82(2) . ?
C1P C6P 1.36(3) . ?
C1P C2P 1.43(3) . ?
C2P C3P 1.43(3) . ?
C3P C4P 1.32(3) . ?
C4P C5P 1.38(3) . ?
C5P C6P 1.39(3) . ?
C7P C12P 1.39(3) . ?
C7P C8P 1.41(3) . ?
C8P C9P 1.42(3) . ?
C9P C10P 1.35(3) . ?
C10P C11P 1.42(3) . ?
C11P C12P 1.38(3) . ?
C13P C18P 1.39(3) . ?
C13P C14P 1.39(3) . ?
C14P C15P 1.30(3) . ?
C15P C16P 1.37(3) . ?
C16P C17P 1.37(3) . ?
C17P C18P 1.37(3) . ?
C19P C20P 1.36(3) . ?
C19P C24P 1.42(3) . ?
C20P C21P 1.33(3) . ?
C21P C22P 1.38(3) . ?
C22P C23P 1.41(3) . ?
C23P C24P 1.35(3) . ?
O1 C10 1.39(4) . ?
