#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:02:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180220 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/06/7110618.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_7110618
loop_
_publ_author_name
'Guilbaud, Christophe'
'Deluzet, André'
'Domercq, Benoît'
'Molinié, Philippe'
'Boubekeur, Kamal'
'Batail, Patrick'
'Coulon, Claude'
_publ_section_title
;
 (NBun4+)3[Re6S8Cl6]3−·: synthesis and luminescence of the
 paramagnetic, open shell member of a hexanuclear chalcohalide cluster
 redox system
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              1867
_journal_paper_doi               10.1039/a904669k
_journal_year                    1999
_chemical_formula_moiety         '(C16 H36 N 1+)3, Re6 S8 Cl6 3-'
_chemical_formula_structural     '((C4H9)4N)3 (Re6S8Cl6)'
_chemical_formula_sum            'C48 H108 Cl6 N3 Re6 S8'
_chemical_formula_weight         2313.80
_chemical_name_common            '(nBu4N)3 [Re6S8Cl6]'
_chemical_name_systematic
;  
tris-tetra-n-butylammonium octa-μeq3-sulfido- 
hexachloro-octahedro-hexarhenate(III)  
;
_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-97
_cell_angle_alpha                95.794(15)
_cell_angle_beta                 106.581(13)
_cell_angle_gamma                103.570(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5106(15)
_cell_length_b                   17.789(2)
_cell_length_c                   18.139(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      1.65
_cell_volume                     3699.4(8)
_computing_cell_refinement       'SELECT (Stoe IPDS)'
_computing_data_collection       'EXPOSE (Stoe IPDS)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'Rotation, Δφ=3°'
_diffrn_radiation_detector       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            35884
_diffrn_reflns_reduction_process 'INTEGRATE (Stoe IPDS)'
_diffrn_reflns_theta_full        25.80
_diffrn_reflns_theta_max         25.80
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    10.250
_exptl_absorpt_correction_T_max  0.8095
_exptl_absorpt_correction_T_min  0.0650
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT (Stoe IPDS)'
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2194
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.781
_refine_diff_density_min         -1.762
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         13220
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.819
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0234P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                9098
_reflns_number_total             13220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            904669ksup1.cif
_cod_data_source_block           tba4rt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110618
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
Re1A Re 0.93861(3) 0.580559(18) 0.469680(19) 0.03536(9) Uani 1 1 d .
Re3A Re 0.86036(3) 0.428058(18) 0.444458(19) 0.03558(9) Uani 1 1 d .
Re2A Re 1.04747(3) 0.493931(18) 0.413140(19) 0.03446(9) Uani 1 1 d .
S1A S 0.7707(2) 0.51416(13) 0.50126(13) 0.0428(5) Uani 1 1 d .
S2A S 0.8575(2) 0.50106(13) 0.33984(12) 0.0450(6) Uani 1 1 d .
S3A S 1.0271(2) 0.64653(12) 0.60316(13) 0.0443(6) Uani 1 1 d .
S4A S 1.1165(2) 0.63538(12) 0.44328(13) 0.0448(6) Uani 1 1 d .
Cl1A Cl 0.8588(3) 0.68763(14) 0.43014(15) 0.0613(7) Uani 1 1 d .
Cl2A Cl 1.1118(2) 0.48796(14) 0.30038(14) 0.0566(7) Uani 1 1 d .
Cl3A Cl 0.6747(2) 0.33554(14) 0.37177(15) 0.0618(7) Uani 1 1 d .
Re1B Re 0.05755(3) -0.085816(18) 0.00427(2) 0.03523(9) Uani 1 1 d .
Re2B Re 0.12665(3) 0.056305(19) 0.083618(19) 0.03559(9) Uani 1 1 d .
Re3B Re -0.07847(3) -0.033515(19) 0.06774(2) 0.03563(9) Uani 1 1 d .
Cl1B Cl 0.1336(2) -0.19842(13) 0.01364(15) 0.0585(7) Uani 1 1 d .
Cl2B Cl 0.2939(2) 0.12631(15) 0.19486(14) 0.0607(7) Uani 1 1 d .
Cl3B Cl -0.1800(2) -0.07754(15) 0.15748(15) 0.0616(7) Uani 1 1 d .
S1B S -0.0085(2) 0.10076(13) 0.13579(13) 0.0460(6) Uani 1 1 d .
S2B S 0.1363(2) 0.16236(12) 0.01126(14) 0.0466(6) Uani 1 1 d .
S3B S 0.0982(2) -0.05772(13) 0.14367(13) 0.0435(5) Uani 1 1 d .
S4B S 0.2429(2) 0.00393(13) 0.01809(13) 0.0420(5) Uani 1 1 d .
N1A N 0.6805(7) 0.1737(4) 0.1793(4) 0.048(2) Uani 1 1 d .
C1A C 0.7365(9) 0.1724(5) 0.2645(5) 0.048(2) Uani 1 1 d .
H1A1 H 0.7594 0.2256 0.2936 0.058 Uiso 1 1 calc R
H1A2 H 0.6789 0.1408 0.2833 0.058 Uiso 1 1 calc R
C2A C 0.8404(10) 0.1411(6) 0.2820(6) 0.062(3) Uani 1 1 d .
H2A1 H 0.9045 0.1785 0.2741 0.074 Uiso 1 1 calc R
H2A2 H 0.8228 0.0924 0.2459 0.074 Uiso 1 1 calc R
C3A C 0.8767(12) 0.1259(8) 0.3654(7) 0.088(4) Uani 1 1 d .
H3A1 H 0.8904 0.1741 0.4012 0.106 Uiso 1 1 calc R
H3A2 H 0.8134 0.0870 0.3724 0.106 Uiso 1 1 calc R
C4A C 0.9822(14) 0.0982(10) 0.3863(10) 0.133(6) Uani 1 1 d .
H4A1 H 1.0100 0.1008 0.4418 0.199 Uiso 1 1 calc R
H4A2 H 1.0411 0.1309 0.3702 0.199 Uiso 1 1 calc R
H4A3 H 0.9641 0.0448 0.3603 0.199 Uiso 1 1 calc R
C5A C 0.6392(9) 0.0911(5) 0.1305(5) 0.052(3) Uani 1 1 d .
H5A1 H 0.5943 0.0935 0.0779 0.062 Uiso 1 1 calc R
H5A2 H 0.7069 0.0751 0.1271 0.062 Uiso 1 1 calc R
C6A C 0.5666(10) 0.0279(5) 0.1598(6) 0.064(3) Uani 1 1 d .
H6A1 H 0.5019 0.0446 0.1683 0.077 Uiso 1 1 calc R
H6A2 H 0.6133 0.0191 0.2092 0.077 Uiso 1 1 calc R
C7A C 0.5209(10) -0.0486(5) 0.0995(6) 0.065(3) Uani 1 1 d .
H7A1 H 0.4692 -0.0405 0.0516 0.078 Uiso 1 1 calc R
H7A2 H 0.5856 -0.0620 0.0874 0.078 Uiso 1 1 calc R
C8A C 0.4559(14) -0.1172(7) 0.1290(9) 0.110(5) Uani 1 1 d .
H8A1 H 0.5108 -0.1389 0.1623 0.165 Uiso 1 1 calc R
H8A2 H 0.4053 -0.1570 0.0852 0.165 Uiso 1 1 calc R
H8A3 H 0.4110 -0.0986 0.1579 0.165 Uiso 1 1 calc R
C9A C 0.7651(9) 0.2224(5) 0.1469(6) 0.055(3) Uani 1 1 d .
H9A1 H 0.7286 0.2170 0.0911 0.067 Uiso 1 1 calc R
H9A2 H 0.8313 0.2012 0.1545 0.067 Uiso 1 1 calc R
C10A C 0.8099(11) 0.3113(6) 0.1831(6) 0.075(3) Uani 1 1 d .
H10A H 0.7448 0.3304 0.1869 0.090 Uiso 1 1 calc R
H10B H 0.8631 0.3182 0.2356 0.090 Uiso 1 1 calc R
C11A C 0.8709(14) 0.3594(7) 0.1355(8) 0.095(5) Uani 1 1 d .
H11A H 0.9155 0.4104 0.1673 0.114 Uiso 1 1 calc R
H11B H 0.9250 0.3335 0.1225 0.114 Uiso 1 1 calc R
C12A C 0.7907(15) 0.3713(7) 0.0612(9) 0.111(5) Uani 1 1 d .
H12A H 0.8355 0.3987 0.0322 0.167 Uiso 1 1 calc R
H12B H 0.7421 0.4017 0.0736 0.167 Uiso 1 1 calc R
H12C H 0.7433 0.3212 0.0305 0.167 Uiso 1 1 calc R
C13A C 0.5769(10) 0.2058(6) 0.1749(6) 0.058(3) Uani 1 1 d .
H13A H 0.6040 0.2560 0.2102 0.070 Uiso 1 1 calc R
H13B H 0.5235 0.1703 0.1940 0.070 Uiso 1 1 calc R
C14A C 0.5098(11) 0.2174(7) 0.0942(7) 0.079(3) Uani 1 1 d .
H14A H 0.5628 0.2296 0.0644 0.095 Uiso 1 1 calc R
H14B H 0.4516 0.1686 0.0669 0.095 Uiso 1 1 calc R
C15A C 0.4505(15) 0.2826(9) 0.0976(9) 0.116(5) Uani 1 1 d .
H15A H 0.3855 0.2660 0.1168 0.139 Uiso 1 1 calc R
H15B H 0.5047 0.3292 0.1331 0.139 Uiso 1 1 calc R
C16A C 0.4090(18) 0.3009(13) 0.0181(14) 0.199(11) Uani 1 1 d .
H16A H 0.3777 0.3451 0.0207 0.299 Uiso 1 1 calc R
H16B H 0.3498 0.2561 -0.0155 0.299 Uiso 1 1 calc R
H16C H 0.4726 0.3132 -0.0023 0.299 Uiso 1 1 calc R
N1B N 0.9598(8) 0.6945(5) 0.1910(5) 0.060(2) Uani 1 1 d .
C1B C 0.9264(11) 0.6888(6) 0.1026(6) 0.063(3) Uani 1 1 d .
H1B1 H 0.8636 0.7129 0.0861 0.075 Uiso 1 1 calc R
H1B2 H 0.9922 0.7197 0.0906 0.075 Uiso 1 1 calc R
C2B C 0.8893(13) 0.6079(7) 0.0545(7) 0.085(4) Uani 1 1 d .
H2B1 H 0.9495 0.5817 0.0717 0.102 Uiso 1 1 calc R
H2B2 H 0.8193 0.5773 0.0620 0.102 Uiso 1 1 calc R
C3B C 0.8670(15) 0.6116(8) -0.0305(7) 0.100(5) Uani 1 1 d .
H3B1 H 0.8071 0.6382 -0.0469 0.120 Uiso 1 1 calc R
H3B2 H 0.9371 0.6431 -0.0371 0.120 Uiso 1 1 calc R
C4B C 0.830(2) 0.5334(9) -0.0826(9) 0.150(8) Uani 1 1 d .
H4B1 H 0.8232 0.5407 -0.1353 0.225 Uiso 1 1 calc R
H4B2 H 0.7567 0.5037 -0.0806 0.225 Uiso 1 1 calc R
H4B3 H 0.8871 0.5054 -0.0654 0.225 Uiso 1 1 calc R
C5B C 0.8631(11) 0.6472(7) 0.2146(7) 0.071(3) Uani 1 1 d .
H5B1 H 0.8465 0.5924 0.1915 0.085 Uiso 1 1 calc R
H5B2 H 0.8895 0.6510 0.2710 0.085 Uiso 1 1 calc R
C6B C 0.7533(14) 0.6708(10) 0.1919(10) 0.118(6) Uani 1 1 d .
H6B1 H 0.7316 0.6731 0.1366 0.141 Uiso 1 1 calc R
H6B2 H 0.7674 0.7233 0.2202 0.141 Uiso 1 1 calc R
C7B C 0.6519(18) 0.6164(13) 0.2076(13) 0.150(7) Uani 1 1 d .
H7B1 H 0.6776 0.6058 0.2603 0.179 Uiso 1 1 calc R
H7B2 H 0.5913 0.6425 0.2045 0.179 Uiso 1 1 calc R
C8B C 0.606(3) 0.5444(15) 0.1542(14) 0.231(14) Uani 1 1 d .
H8B1 H 0.5877 0.5545 0.1018 0.346 Uiso 1 1 calc R
H8B2 H 0.5362 0.5150 0.1622 0.346 Uiso 1 1 calc R
H8B3 H 0.6615 0.5146 0.1625 0.346 Uiso 1 1 calc R
C9B C 0.9929(11) 0.7811(5) 0.2270(6) 0.067(3) Uani 1 1 d .
H9B1 H 1.0541 0.8094 0.2090 0.080 Uiso 1 1 calc R
H9B2 H 0.9263 0.8011 0.2077 0.080 Uiso 1 1 calc R
C10B C 1.0332(14) 0.7989(7) 0.3147(7) 0.091(4) Uani 1 1 d .
H10C H 1.0988 0.7782 0.3350 0.109 Uiso 1 1 calc R
H10D H 0.9713 0.7738 0.3337 0.109 Uiso 1 1 calc R
C11B C 1.0687(19) 0.8875(9) 0.3433(8) 0.139(7) Uani 1 1 d .
H11C H 1.1292 0.9122 0.3228 0.167 Uiso 1 1 calc R
H11D H 1.0026 0.9076 0.3228 0.167 Uiso 1 1 calc R
C12B C 1.109(3) 0.9086(10) 0.4255(11) 0.216(13) Uani 1 1 d .
H12D H 1.0446 0.9003 0.4450 0.324 Uiso 1 1 calc R
H12E H 1.1527 0.9630 0.4404 0.324 Uiso 1 1 calc R
H12F H 1.1584 0.8767 0.4471 0.324 Uiso 1 1 calc R
C13B C 1.0627(11) 0.6606(7) 0.2202(7) 0.074(3) Uani 1 1 d .
H13C H 1.0838 0.6663 0.2767 0.089 Uiso 1 1 calc R
H13D H 1.0380 0.6048 0.1989 0.089 Uiso 1 1 calc R
C14B C 1.1701(14) 0.6981(10) 0.1994(10) 0.115(5) Uani 1 1 d .
H14C H 1.1524 0.6856 0.1432 0.137 Uiso 1 1 calc R
H14D H 1.1885 0.7547 0.2139 0.137 Uiso 1 1 calc R
C15B C 1.2724(16) 0.6730(11) 0.2372(12) 0.141(7) Uani 1 1 d .
H15C H 1.2979 0.6935 0.2928 0.170 Uiso 1 1 calc R
H15D H 1.2500 0.6160 0.2305 0.170 Uiso 1 1 calc R
C16B C 1.365(2) 0.6960(13) 0.2099(15) 0.193(10) Uani 1 1 d .
H16D H 1.4173 0.6643 0.2250 0.289 Uiso 1 1 calc R
H16E H 1.4052 0.7502 0.2317 0.289 Uiso 1 1 calc R
H16F H 1.3374 0.6895 0.1539 0.289 Uiso 1 1 calc R
N1C N 0.3944(11) 0.2437(7) 0.4718(6) 0.087(3) Uani 1 1 d .
C1C C 0.4664(17) 0.1897(11) 0.4421(10) 0.128(7) Uani 1 1 d .
H1C1 H 0.5025 0.2157 0.4073 0.154 Uiso 1 1 calc R
H1C2 H 0.5280 0.1856 0.4869 0.154 Uiso 1 1 calc R
C2C C 0.395(2) 0.1084(16) 0.4004(13) 0.199(13) Uani 1 1 d .
H2C1 H 0.3290 0.1129 0.3587 0.239 Uiso 1 1 calc R
H2C2 H 0.3644 0.0811 0.4369 0.239 Uiso 1 1 calc R
C3CA C 0.583(5) 0.124(3) 0.431(4) 0.20(3) Uani 0.50 1 d P
C3CB C 0.458(3) 0.058(3) 0.3650(19) 0.093(11) Uani 0.50 1 d P
C4CA C 0.521(8) 0.043(4) 0.394(4) 0.20(3) Uani 0.50 1 d P
C4CB C 0.394(4) -0.026(2) 0.328(2) 0.133(14) Uani 0.50 1 d P
C5C C 0.2967(16) 0.2553(8) 0.4104(10) 0.135(8) Uani 1 1 d .
H5C1 H 0.2456 0.2032 0.3862 0.162 Uiso 1 1 calc R
H5C2 H 0.2549 0.2811 0.4376 0.162 Uiso 1 1 calc R
C6C C 0.3050(18) 0.2929(8) 0.3526(8) 0.141(8) Uani 1 1 d .
H6C1 H 0.3519 0.2713 0.3266 0.169 Uiso 1 1 calc R
H6C2 H 0.3464 0.3475 0.3746 0.169 Uiso 1 1 calc R
C7C C 0.1874(16) 0.2900(8) 0.2890(8) 0.107(5) Uani 1 1 d .
H7C1 H 0.1376 0.2365 0.2742 0.129 Uiso 1 1 calc R
H7C2 H 0.1479 0.3228 0.3108 0.129 Uiso 1 1 calc R
C8C C 0.2083(16) 0.3173(8) 0.2204(8) 0.116(6) Uani 1 1 d .
H8C1 H 0.2352 0.3737 0.2308 0.175 Uiso 1 1 calc R
H8C2 H 0.1375 0.3004 0.1771 0.175 Uiso 1 1 calc R
H8C3 H 0.2660 0.2960 0.2079 0.175 Uiso 1 1 calc R
C9C C 0.4868(17) 0.3172(13) 0.5154(10) 0.130(6) Uani 1 1 d .
H9C1 H 0.5486 0.3023 0.5516 0.156 Uiso 1 1 calc R
H9C2 H 0.5187 0.3418 0.4781 0.156 Uiso 1 1 calc R
C10C C 0.455(2) 0.3740(12) 0.5578(14) 0.162(8) Uani 1 1 d .
H10C H 0.4165 0.3475 0.5914 0.195 Uiso 1 1 calc R
H10D H 0.3967 0.3910 0.5204 0.195 Uiso 1 1 calc R
C11C C 0.5472(17) 0.4489(13) 0.6093(13) 0.154(8) Uani 1 1 d .
H11C H 0.6149 0.4341 0.6382 0.185 Uiso 1 1 calc R
H11D H 0.5707 0.4837 0.5755 0.185 Uiso 1 1 calc R
C12C C 0.5088(18) 0.4905(10) 0.6632(11) 0.145(7) Uani 1 1 d .
H12G H 0.5740 0.5180 0.7081 0.218 Uiso 1 1 calc R
H12H H 0.4538 0.4541 0.6792 0.218 Uiso 1 1 calc R
H12I H 0.4727 0.5276 0.6386 0.218 Uiso 1 1 calc R
C13C C 0.3398(19) 0.2033(11) 0.5258(14) 0.148(9) Uani 1 1 d .
H13C H 0.3133 0.2422 0.5517 0.178 Uiso 1 1 calc R
H13D H 0.2704 0.1638 0.4923 0.178 Uiso 1 1 calc R
C14C C 0.389(3) 0.1691(14) 0.5797(19) 0.28(2) Uani 1 1 d D
H14C H 0.4441 0.2088 0.6228 0.332 Uiso 1 1 calc R
H14D H 0.4314 0.1379 0.5591 0.332 Uiso 1 1 calc R
C15C C 0.299(3) 0.1136(16) 0.6118(18) 0.31(2) Uani 1 1 d D
H15C H 0.2241 0.0996 0.5718 0.374 Uiso 1 1 calc R
H15D H 0.3225 0.0655 0.6169 0.374 Uiso 1 1 calc R
C16C C 0.286(2) 0.1385(19) 0.6779(13) 0.263(17) Uani 1 1 d D
H16G H 0.3589 0.1700 0.7137 0.394 Uiso 1 1 calc R
H16H H 0.2563 0.0943 0.6997 0.394 Uiso 1 1 calc R
H16I H 0.2315 0.1696 0.6686 0.394 Uiso 1 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'
N N 0.0061 0.0033 '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'
Re Re -1.0185 7.2310 '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
S3A Re1A S1A 89.48(8) . .
S3A Re1A S4A 89.86(8) . .
S1A Re1A S4A 173.44(8) . .
S3A Re1A S2A 173.26(7) . .
S1A Re1A S2A 89.71(8) . .
S4A Re1A S2A 90.18(8) . .
S3A Re1A Cl1A 92.85(8) . .
S1A Re1A Cl1A 93.55(8) . .
S4A Re1A Cl1A 92.99(8) . .
S2A Re1A Cl1A 93.87(8) . .
S3A Re1A Re2A 117.52(6) . .
S1A Re1A Re2A 117.44(5) . .
S4A Re1A Re2A 57.39(5) . .
S2A Re1A Re2A 57.24(6) . .
Cl1A Re1A Re2A 134.97(6) . .
S3A Re1A Re3A 57.58(6) . 2_766
S1A Re1A Re3A 117.29(6) . 2_766
S4A Re1A Re3A 57.19(6) . 2_766
S2A Re1A Re3A 117.18(6) . 2_766
Cl1A Re1A Re3A 134.55(8) . 2_766
Re2A Re1A Re3A 59.984(17) . 2_766
S3A Re1A Re2A 57.42(5) . 2_766
S1A Re1A Re2A 57.25(6) . 2_766
S4A Re1A Re2A 117.22(6) . 2_766
S2A Re1A Re2A 116.84(6) . 2_766
Cl1A Re1A Re2A 135.06(6) . 2_766
Re2A Re1A Re2A 89.967(17) . 2_766
Re3A Re1A Re2A 60.064(16) 2_766 2_766
S3A Re1A Re3A 117.30(5) . .
S1A Re1A Re3A 57.37(5) . .
S4A Re1A Re3A 117.46(5) . .
S2A Re1A Re3A 56.98(5) . .
Cl1A Re1A Re3A 135.36(8) . .
Re2A Re1A Re3A 60.110(15) . .
Re3A Re1A Re3A 90.09(2) 2_766 .
Re2A Re1A Re3A 59.905(18) 2_766 .
S2A Re3A S4A 173.79(9) . 2_766
S2A Re3A S1A 90.10(7) . .
S4A Re3A S1A 89.88(7) 2_766 .
S2A Re3A S3A 89.62(7) . 2_766
S4A Re3A S3A 89.63(7) 2_766 2_766
S1A Re3A S3A 172.87(9) . 2_766
S2A Re3A Cl3A 92.69(9) . .
S4A Re3A Cl3A 93.52(9) 2_766 .
S1A Re3A Cl3A 92.32(8) . .
S3A Re3A Cl3A 94.81(8) 2_766 .
S2A Re3A Re2A 117.71(6) . 2_766
S4A Re3A Re2A 57.43(5) 2_766 2_766
S1A Re3A Re2A 57.26(6) . 2_766
S3A Re3A Re2A 116.86(6) 2_766 2_766
Cl3A Re3A Re2A 134.45(6) . 2_766
S2A Re3A Re1A 117.32(6) . 2_766
S4A Re3A Re1A 57.42(6) 2_766 2_766
S1A Re3A Re1A 117.14(6) . 2_766
S3A Re3A Re1A 56.98(6) 2_766 2_766
Cl3A Re3A Re1A 136.09(7) . 2_766
Re2A Re3A Re1A 59.921(17) 2_766 2_766
S2A Re3A Re1A 57.72(6) . .
S4A Re3A Re1A 117.43(6) 2_766 .
S1A Re3A Re1A 57.24(6) . .
S3A Re3A Re1A 116.99(6) 2_766 .
Cl3A Re3A Re1A 133.99(7) . .
Re2A Re3A Re1A 60.029(19) 2_766 .
Re1A Re3A Re1A 89.91(2) 2_766 .
S2A Re3A Re2A 57.36(6) . .
S4A Re3A Re2A 117.36(6) 2_766 .
S1A Re3A Re2A 117.03(6) . .
S3A Re3A Re2A 57.21(5) 2_766 .
Cl3A Re3A Re2A 135.65(6) . .
Re2A Re3A Re2A 89.88(2) 2_766 .
Re1A Re3A Re2A 59.975(17) 2_766 .
Re1A Re3A Re2A 59.833(15) . .
Cl2A Re2A S1A 92.85(8) . 2_766
Cl2A Re2A S3A 94.24(8) . 2_766
S1A Re2A S3A 89.28(8) 2_766 2_766
Cl2A Re2A S2A 93.56(9) . .
S1A Re2A S2A 173.55(7) 2_766 .
S3A Re2A S2A 89.59(9) 2_766 .
Cl2A Re2A S4A 92.39(8) . .
S1A Re2A S4A 89.88(8) 2_766 .
S3A Re2A S4A 173.36(7) 2_766 .
S2A Re2A S4A 90.51(8) . .
Cl2A Re2A Re1A 134.61(6) . .
S1A Re2A Re1A 117.50(5) 2_766 .
S3A Re2A Re1A 117.43(6) 2_766 .
S2A Re2A Re1A 57.72(5) . .
S4A Re2A Re1A 57.43(5) . .
Cl2A Re2A Re3A 134.03(7) . 2_766
S1A Re2A Re3A 57.45(5) 2_766 2_766
S3A Re2A Re3A 117.08(6) 2_766 2_766
S2A Re2A Re3A 117.77(5) . 2_766
S4A Re2A Re3A 57.25(6) . 2_766
Re1A Re2A Re3A 60.095(17) . 2_766
Cl2A Re2A Re1A 135.35(6) . 2_766
S1A Re2A Re1A 57.31(5) 2_766 2_766
S3A Re2A Re1A 57.04(6) 2_766 2_766
S2A Re2A Re1A 117.04(6) . 2_766
S4A Re2A Re1A 117.28(6) . 2_766
Re1A Re2A Re1A 90.033(17) . 2_766
Re3A Re2A Re1A 60.066(16) 2_766 2_766
Cl2A Re2A Re3A 135.85(7) . .
S1A Re2A Re3A 117.24(5) 2_766 .
S3A Re2A Re3A 57.43(5) 2_766 .
S2A Re2A Re3A 57.10(5) . .
S4A Re2A Re3A 117.45(6) . .
Re1A Re2A Re3A 60.057(16) . .
Re3A Re2A Re3A 90.12(2) 2_766 .
Re1A Re2A Re3A 59.961(17) 2_766 .
Re2A S1A Re1A 65.44(6) 2_766 .
Re2A S1A Re3A 65.29(6) 2_766 .
Re1A S1A Re3A 65.39(6) . .
Re3A S2A Re2A 65.54(6) . .
Re3A S2A Re1A 65.31(6) . .
Re2A S2A Re1A 65.03(6) . .
Re1A S3A Re2A 65.54(6) . 2_766
Re1A S3A Re3A 65.44(5) . 2_766
Re2A S3A Re3A 65.37(5) 2_766 2_766
Re3A S4A Re2A 65.32(5) 2_766 .
Re3A S4A Re1A 65.39(5) 2_766 .
Re2A S4A Re1A 65.18(6) . .
S3B Re1B S2B 90.26(8) . 2
S3B Re1B S1B 173.38(7) . 2
S2B Re1B S1B 89.47(9) 2 2
S3B Re1B Cl1B 91.66(8) . .
S2B Re1B Cl1B 92.98(8) 2 .
S1B Re1B Cl1B 94.96(8) 2 .
S3B Re1B S4B 89.82(8) . .
S2B Re1B S4B 173.34(7) 2 .
S1B Re1B S4B 89.68(8) 2 .
Cl1B Re1B S4B 93.67(8) . .
S3B Re1B Re3B 57.40(6) . .
S2B Re1B Re3B 57.40(5) 2 .
S1B Re1B Re3B 117.27(6) 2 .
Cl1B Re1B Re3B 133.49(6) . .
S4B Re1B Re3B 117.45(5) . .
S3B Re1B Re2B 57.16(5) . .
S2B Re1B Re2B 117.58(5) 2 .
S1B Re1B Re2B 117.38(6) 2 .
Cl1B Re1B Re2B 133.88(7) . .
S4B Re1B Re2B 57.27(5) . .
Re3B Re1B Re2B 60.227(16) . .
S3B Re1B Re2B 117.50(6) . 2
S2B Re1B Re2B 57.21(6) 2 2
S1B Re1B Re2B 57.15(6) 2 2
Cl1B Re1B Re2B 135.85(7) . 2
S4B Re1B Re2B 117.11(6) . 2
Re3B Re1B Re2B 60.155(16) . 2
Re2B Re1B Re2B 90.24(2) . 2
S3B Re1B Re3B 117.24(5) . 2
S2B Re1B Re3B 117.24(6) 2 2
S1B Re1B Re3B 57.30(6) 2 2
Cl1B Re1B Re3B 136.25(6) . 2
S4B Re1B Re3B 57.08(5) . 2
Re3B Re1B Re3B 90.237(16) . 2
Re2B Re1B Re3B 60.115(16) . 2
Re2B Re1B Re3B 60.055(17) 2 2
S3B Re2B S1B 89.81(8) . .
S3B Re2B S2B 173.53(9) . .
S1B Re2B S2B 89.69(8) . .
S3B Re2B S4B 90.22(7) . .
S1B Re2B S4B 173.29(9) . .
S2B Re2B S4B 89.52(7) . .
S3B Re2B Cl2B 91.41(9) . .
S1B Re2B Cl2B 94.04(9) . .
S2B Re2B Cl2B 95.06(9) . .
S4B Re2B Cl2B 92.67(9) . .
S3B Re2B Re1B 57.45(6) . .
S1B Re2B Re1B 117.16(6) . .
S2B Re2B Re1B 117.33(6) . .
S4B Re2B Re1B 57.60(6) . .
Cl2B Re2B Re1B 133.35(6) . .
S3B Re2B Re1B 117.31(6) . 2
S1B Re2B Re1B 57.37(6) . 2
S2B Re2B Re1B 57.33(6) . 2
S4B Re2B Re1B 116.92(6) . 2
Cl2B Re2B Re1B 136.88(6) . 2
Re1B Re2B Re1B 89.76(2) . 2
S3B Re2B Re3B 117.48(6) . 2
S1B Re2B Re3B 117.13(6) . 2
S2B Re2B Re3B 57.30(6) . 2
S4B Re2B Re3B 57.16(6) . 2
Cl2B Re2B Re3B 135.75(7) . 2
Re1B Re2B Re3B 60.068(19) . 2
Re1B Re2B Re3B 59.792(16) 2 2
S3B Re2B Re3B 57.34(6) . .
S1B Re2B Re3B 57.35(6) . .
S2B Re2B Re3B 117.30(7) . .
S4B Re2B Re3B 117.41(6) . .
Cl2B Re2B Re3B 134.20(6) . .
Re1B Re2B Re3B 59.855(17) . .
Re1B Re2B Re3B 59.999(17) 2 .
Re3B Re2B Re3B 89.99(2) 2 .
S4B Re3B S3B 173.39(7) 2 .
S4B Re3B S2B 89.52(8) 2 2
S3B Re3B S2B 90.24(8) . 2
S4B Re3B S1B 89.97(8) 2 .
S3B Re3B S1B 89.46(8) . .
S2B Re3B S1B 173.02(7) 2 .
S4B Re3B Cl3B 93.68(8) 2 .
S3B Re3B Cl3B 92.93(8) . .
S2B Re3B Cl3B 93.50(8) 2 .
S1B Re3B Cl3B 93.49(8) . .
S4B Re3B Re1B 117.32(5) 2 .
S3B Re3B Re1B 57.38(5) . .
S2B Re3B Re1B 57.39(6) 2 .
S1B Re3B Re1B 116.98(6) . .
Cl3B Re3B Re1B 134.75(6) . .
S4B Re3B Re1B 57.55(5) 2 2
S3B Re3B Re1B 116.95(6) . 2
S2B Re3B Re1B 116.95(6) 2 2
S1B Re3B Re1B 57.28(6) . 2
Cl3B Re3B Re1B 135.48(6) . 2
Re1B Re3B Re1B 89.763(16) . 2
S4B Re3B Re2B 57.30(5) 2 2
S3B Re3B Re2B 117.39(5) . 2
S2B Re3B Re2B 57.17(6) 2 2
S1B Re3B Re2B 117.06(6) . 2
Cl3B Re3B Re2B 135.40(7) . 2
Re1B Re3B Re2B 60.053(16) . 2
Re1B Re3B Re2B 59.816(18) 2 2
S4B Re3B Re2B 117.46(5) 2 .
S3B Re3B Re2B 57.04(5) . .
S2B Re3B Re2B 117.27(6) 2 .
S1B Re3B Re2B 57.10(6) . .
Cl3B Re3B Re2B 134.60(7) . .
Re1B Re3B Re2B 59.918(17) . .
Re1B Re3B Re2B 59.945(17) 2 .
Re2B Re3B Re2B 90.01(2) 2 .
Re2B S1B Re1B 65.48(5) . 2
Re2B S1B Re3B 65.55(5) . .
Re1B S1B Re3B 65.41(6) 2 .
Re2B S2B Re1B 65.46(6) . 2
Re2B S2B Re3B 65.53(5) . 2
Re1B S2B Re3B 65.21(6) 2 2
Re2B S3B Re1B 65.39(5) . .
Re2B S3B Re3B 65.61(6) . .
Re1B S3B Re3B 65.22(6) . .
Re3B S4B Re2B 65.54(6) 2 .
Re3B S4B Re1B 65.37(6) 2 .
Re2B S4B Re1B 65.13(6) . .
C9A N1A C1A 110.9(8) . .
C9A N1A C13A 112.2(7) . .
C1A N1A C13A 106.3(6) . .
C9A N1A C5A 106.8(6) . .
C1A N1A C5A 111.0(7) . .
C13A N1A C5A 109.6(8) . .
C2A C1A N1A 115.2(7) . .
C1A C2A C3A 112.0(9) . .
C4A C3A C2A 113.8(11) . .
C6A C5A N1A 116.5(7) . .
C5A C6A C7A 109.6(8) . .
C8A C7A C6A 112.2(10) . .
N1A C9A C10A 115.6(7) . .
C11A C10A C9A 112.4(9) . .
C12A C11A C10A 114.1(13) . .
N1A C13A C14A 116.1(8) . .
C15A C14A C13A 113.1(10) . .
C16A C15A C14A 109.2(15) . .
C5B N1B C9B 111.5(8) . .
C5B N1B C1B 111.6(9) . .
C9B N1B C1B 107.3(7) . .
C5B N1B C13B 106.3(7) . .
C9B N1B C13B 110.2(9) . .
C1B N1B C13B 110.0(7) . .
C2B C1B N1B 116.7(8) . .
C3B C2B C1B 110.8(9) . .
C4B C3B C2B 114.3(11) . .
C6B C5B N1B 115.3(9) . .
C5B C6B C7B 114.5(13) . .
C8B C7B C6B 112.6(17) . .
C10B C9B N1B 115.2(8) . .
C9B C10B C11B 110.0(10) . .
C12B C11B C10B 113.0(13) . .
C14B C13B N1B 115.3(9) . .
C15B C14B C13B 114.4(12) . .
C16B C15B C14B 115.4(16) . .
C5C N1C C9C 115.1(12) . .
C5C N1C C13C 104.5(15) . .
C9C N1C C13C 110.8(13) . .
C5C N1C C1C 115.4(12) . .
C9C N1C C1C 102.8(13) . .
C13C N1C C1C 108.2(11) . .
C2C C1C N1C 114.3(16) . .
C1C C2C C3CB 116(3) . .
C4CA C3CA C3CB 32(3) . .
C4CA C3CB C4CB 91(7) . .
C4CA C3CB C2C 124(6) . .
C4CB C3CB C2C 118(3) . .
C4CA C3CB C3CA 56(6) . .
C4CB C3CB C3CA 148(3) . .
C2C C3CB C3CA 84(3) . .
C3CB C4CA C3CA 92(6) . .
C3CB C4CA C4CB 57(8) . .
C3CA C4CA C4CB 149(5) . .
C3CB C4CB C4CA 31.3(18) . .
C6C C5C N1C 125.7(19) . .
C5C C6C C7C 116.4(17) . .
C8C C7C C6C 110.8(14) . .
C10C C9C N1C 117.4(16) . .
C9C C10C C11C 120(2) . .
C12C C11C C10C 114.0(17) . .
C14C C13C N1C 126(2) . .
C13C C14C C15C 113(3) . .
C16C C15C C14C 120(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1A S3A 2.398(2) .
Re1A S1A 2.408(2) .
Re1A S4A 2.411(2) .
Re1A S2A 2.422(2) .
Re1A Cl1A 2.429(2) .
Re1A Re2A 2.5970(5) .
Re1A Re3A 2.6015(7) 2_766
Re1A Re2A 2.6019(6) 2_766
Re1A Re3A 2.6029(6) .
Re3A S2A 2.402(2) .
Re3A S4A 2.405(2) 2_766
Re3A S1A 2.411(2) .
Re3A S3A 2.414(2) 2_766
Re3A Cl3A 2.421(3) .
Re3A Re2A 2.5986(7) 2_766
Re3A Re1A 2.6015(7) 2_766
Re3A Re2A 2.6043(6) .
Re2A Cl2A 2.404(2) .
Re2A S1A 2.406(3) 2_766
Re2A S3A 2.408(2) 2_766
Re2A S2A 2.409(3) .
Re2A S4A 2.410(2) .
Re2A Re3A 2.5986(7) 2_766
Re2A Re1A 2.6019(6) 2_766
S1A Re2A 2.406(3) 2_766
S3A Re2A 2.408(2) 2_766
S3A Re3A 2.414(2) 2_766
S4A Re3A 2.405(2) 2_766
Re1B S3B 2.407(2) .
Re1B S2B 2.407(2) 2
Re1B S1B 2.408(2) 2
Re1B Cl1B 2.412(2) .
Re1B S4B 2.416(2) .
Re1B Re3B 2.5946(5) .
Re1B Re2B 2.5962(7) .
Re1B Re2B 2.6014(6) 2
Re1B Re3B 2.6028(6) 2
Re2B S3B 2.399(2) .
Re2B S1B 2.402(2) .
Re2B S2B 2.404(2) .
Re2B S4B 2.407(2) .
Re2B Cl2B 2.421(3) .
Re2B Re1B 2.6014(6) 2
Re2B Re3B 2.6041(6) 2
Re2B Re3B 2.6043(6) .
Re3B S4B 2.404(2) 2
Re3B S3B 2.407(2) .
Re3B S2B 2.408(2) 2
Re3B S1B 2.409(2) .
Re3B Cl3B 2.418(2) .
Re3B Re1B 2.6028(6) 2
Re3B Re2B 2.6041(6) 2
S1B Re1B 2.408(2) 2
S2B Re1B 2.407(2) 2
S2B Re3B 2.408(2) 2
S4B Re3B 2.404(2) 2
N1A C9A 1.497(11) .
N1A C1A 1.509(11) .
N1A C13A 1.520(12) .
N1A C5A 1.526(10) .
C1A C2A 1.498(13) .
C2A C3A 1.522(14) .
C3A C4A 1.478(18) .
C5A C6A 1.512(13) .
C6A C7A 1.534(13) .
C7A C8A 1.533(16) .
C9A C10A 1.552(13) .
C10A C11A 1.510(15) .
C11A C12A 1.500(19) .
C13A C14A 1.526(14) .
C14A C15A 1.522(17) .
C15A C16A 1.48(2) .
N1B C5B 1.499(13) .
N1B C9B 1.522(12) .
N1B C1B 1.525(12) .
N1B C13B 1.529(13) .
C1B C2B 1.501(14) .
C2B C3B 1.497(14) .
C3B C4B 1.493(17) .
C5B C6B 1.489(17) .
C6B C7B 1.52(2) .
C7B C8B 1.41(2) .
C9B C10B 1.499(15) .
C10B C11B 1.525(17) .
C11B C12B 1.41(2) .
C13B C14B 1.520(17) .
C14B C15B 1.46(2) .
C15B C16B 1.38(2) .
N1C C5C 1.471(17) .
N1C C9C 1.49(2) .
N1C C13C 1.495(19) .
N1C C1C 1.613(19) .
C1C C2C 1.50(3) .
C2C C3CB 1.54(3) .
C3CA C4CA 1.46(9) .
C3CA C3CB 1.75(8) .
C3CB C4CA 0.92(7) .
C3CB C4CB 1.49(6) .
C4CA C4CB 1.78(10) .
C5C C6C 1.315(19) .
C6C C7C 1.58(2) .
C7C C8C 1.450(17) .
C9C C10C 1.41(2) .
C10C C11C 1.55(2) .
C11C C12C 1.42(2) .
C13C C14C 1.29(4) .
C14C C15C 1.59(3) .
C15C C16C 1.308(16) .
