#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:43:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178821 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/75/4107542.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_4107542
loop_
_publ_author_name
'Sandrine Perruchas'
'Kamal Boubekeur'
'Enric Canadell'
'Yohji Misaki'
'Pascale Auban-Senzier'
'Claude Pasquier'
'Patrick Batail'
_publ_section_title
;
 Modulating the Framework Negative Charge Density in the System
 [BDT-TTP.+]/[Re6S5Cl91-]/[Re6(S/Se)6Cl82-]/[Re6S7Cl73-]: Templating by
 Isosteric Cluster Anions of Identical Symmetry and Shape, Variations of
 Incommensurate Band Filling, and Electronic Structure in 2D Metals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3335
_journal_page_last               3348
_journal_paper_doi               10.1021/ja074774s
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C21.33 H10 Cl4.67 Re2 S16 Se2'
_chemical_formula_weight         1475.01
_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-97
_cell_angle_alpha                94.097(9)
_cell_angle_beta                 100.051(10)
_cell_angle_gamma                114.099(8)
_cell_formula_units_Z            3
_cell_length_a                   11.3494(9)
_cell_length_b                   12.6428(9)
_cell_length_c                   22.2207(18)
_cell_measurement_reflns_used    14197
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      1.85
_cell_volume                     2829.5(5)
_computing_cell_refinement       'SELECT, CELL [STOE-IPDS]'
_computing_data_collection       'EXPOSE [STOE-IPDS]'
_computing_data_reduction        'INTEGRATE [STOE-IPDS]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'oscillation, phi. incr. =1'
_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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27589
_diffrn_reflns_theta_full        25.72
_diffrn_reflns_theta_max         25.72
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    9.579
_exptl_absorpt_correction_T_max  0.6928
_exptl_absorpt_correction_T_min  0.1765
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Faceit Stoe IPDS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.597
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2074
_exptl_crystal_size_max          0.1251
_exptl_crystal_size_mid          0.0962
_exptl_crystal_size_min          0.0192
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.777
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.777
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0340P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                5134
_reflns_number_total             10040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja074774s-file002.cif
_cod_data_source_block           spe132aa
_cod_original_cell_volume        2829.5(4)
_cod_database_code               4107542
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
Re1 Re 0.98637(5) 0.60449(4) 0.057656(17) 0.03703(14) Uani 1 1 d .
Re2 Re 0.88866(5) 0.37639(4) 0.032446(18) 0.03488(14) Uani 1 1 d .
Re3 Re 1.14476(5) 0.50266(4) 0.054680(18) 0.03627(14) Uani 1 1 d .
Se1 Se 1.01859(14) 0.48327(10) 0.13836(5) 0.0460(3) Uani 1 1 d .
Se2 Se 0.95316(16) 0.71526(11) -0.02843(6) 0.0479(4) Uani 0.81 1 d P
Cl2A Cl 0.95316(16) 0.71526(11) -0.02843(6) 0.0479(4) Uani 0.19 1 d P
Se3 Se 1.23318(18) 0.72179(13) 0.07568(6) 0.0434(4) Uani 0.51 1 d P
Cl3A Cl 1.23318(18) 0.72179(13) 0.07568(6) 0.0434(4) Uani 0.49 1 d P
Se4 Se 0.74141(17) 0.48035(13) 0.03402(6) 0.0481(4) Uani 0.68 1 d P
Cl4A Cl 0.74141(17) 0.48035(13) 0.03402(6) 0.0481(4) Uani 0.32 1 d P
Cl1 Cl 0.9675(4) 0.7398(3) 0.13099(12) 0.0686(11) Uani 1 1 d .
Cl2 Cl 0.7401(3) 0.2154(3) 0.07196(13) 0.0554(8) Uani 1 1 d .
Cl3 Cl 1.3350(4) 0.5109(3) 0.12456(14) 0.0681(10) Uani 1 1 d .
S1A S -0.3522(3) 0.2868(2) 0.66641(11) 0.0337(7) Uani 1 1 d .
S2A S -0.2829(3) 0.0959(2) 0.70251(11) 0.0340(7) Uani 1 1 d .
S3A S -0.3622(3) 0.2068(2) 0.52304(10) 0.0267(6) Uani 1 1 d .
S4A S -0.2932(3) 0.0134(2) 0.56047(10) 0.0268(6) Uani 1 1 d .
S5A S -0.3786(3) 0.1258(2) 0.38778(10) 0.0279(6) Uani 1 1 d .
S6A S -0.3103(3) -0.0685(2) 0.42528(10) 0.0279(6) Uani 1 1 d .
S7A S -0.3893(3) 0.0414(2) 0.24527(11) 0.0386(7) Uani 1 1 d .
S8A S -0.3235(3) -0.1504(2) 0.28250(12) 0.0380(7) Uani 1 1 d .
C1A C -0.3232(11) 0.2741(10) 0.7448(4) 0.045(3) Uani 1 1 d .
H1A H -0.3294 0.3258 0.7746 0.054 Uiso 1 1 calc R
C2A C -0.2925(11) 0.1890(9) 0.7598(5) 0.044(3) Uani 1 1 d .
H2A H -0.2761 0.1789 0.8010 0.053 Uiso 1 1 calc R
C3A C -0.3204(9) 0.1677(7) 0.6419(4) 0.024(2) Uani 1 1 d .
C4A C -0.3251(9) 0.1336(8) 0.5834(4) 0.021(2) Uani 1 1 d .
C5A C -0.3526(10) 0.1120(8) 0.4654(4) 0.024(2) Uani 1 1 d .
C6A C -0.3207(10) 0.0262(8) 0.4822(4) 0.023(2) Uani 1 1 d .
C7A C -0.3499(10) 0.0034(8) 0.3649(4) 0.027(2) Uani 1 1 d .
C8A C -0.3558(9) -0.0315(8) 0.3051(4) 0.026(2) Uani 1 1 d .
C9A C -0.3816(12) -0.0535(10) 0.1888(5) 0.052(3) Uani 1 1 d .
H9A H -0.3968 -0.0439 0.1475 0.062 Uiso 1 1 calc R
C10A C -0.3538(13) -0.1402(11) 0.2049(5) 0.056(4) Uani 1 1 d .
H10A H -0.3506 -0.1943 0.1753 0.067 Uiso 1 1 calc R
S1B S 0.3465(3) 0.2128(2) 0.33280(11) 0.0333(7) Uani 1 1 d .
S2B S 0.2836(3) 0.4056(2) 0.29560(11) 0.0349(7) Uani 1 1 d .
S3B S 0.3616(3) 0.2949(2) 0.47546(10) 0.0254(6) Uani 1 1 d .
S4B S 0.2951(3) 0.4906(2) 0.43886(10) 0.0263(6) Uani 1 1 d .
S5B S 0.3753(3) 0.3740(2) 0.61084(10) 0.0284(6) Uani 1 1 d .
S6B S 0.3087(3) 0.5693(2) 0.57441(10) 0.0275(6) Uani 1 1 d .
S7B S 0.3841(3) 0.4544(2) 0.75326(11) 0.0369(7) Uani 1 1 d .
S8B S 0.3188(3) 0.6476(2) 0.71835(12) 0.0372(7) Uani 1 1 d .
C1B C 0.3245(11) 0.2276(9) 0.2556(4) 0.042(3) Uani 1 1 d .
H1B H 0.3338 0.1761 0.2268 0.050 Uiso 1 1 calc R
C2B C 0.2947(11) 0.3112(9) 0.2381(4) 0.041(3) Uani 1 1 d .
H2B H 0.2800 0.3203 0.1967 0.050 Uiso 1 1 calc R
C3B C 0.3196(10) 0.3348(8) 0.3561(4) 0.029(2) Uani 1 1 d .
C4B C 0.3252(10) 0.3697(8) 0.4159(4) 0.025(2) Uani 1 1 d .
C5B C 0.3511(9) 0.3884(8) 0.5331(4) 0.021(2) Uani 1 1 d .
C6B C 0.3186(10) 0.4759(7) 0.5162(4) 0.023(2) Uani 1 1 d .
C7B C 0.3440(9) 0.4937(8) 0.6348(4) 0.023(2) Uani 1 1 d .
C8B C 0.3472(10) 0.5281(8) 0.6939(4) 0.029(2) Uani 1 1 d .
C9B C 0.3589(13) 0.5405(10) 0.8083(5) 0.054(3) Uani 1 1 d .
H9B H 0.3666 0.5257 0.8489 0.064 Uiso 1 1 calc R
C10B C 0.3296(13) 0.6248(11) 0.7943(5) 0.057(4) Uani 1 1 d .
H10B H 0.3149 0.6714 0.8237 0.068 Uiso 1 1 calc R
S1C S 0.0050(3) -0.0064(2) 0.23500(11) 0.0368(7) Uani 1 1 d .
S2C S -0.0626(3) 0.1872(2) 0.20314(11) 0.0351(7) Uani 1 1 d .
S3C S 0.0215(3) 0.0731(2) 0.38085(10) 0.0287(6) Uani 1 1 d .
S4C S -0.0461(3) 0.2681(2) 0.34428(10) 0.0300(6) Uani 1 1 d .
S5C S 0.0336(3) 0.1519(2) 0.51620(10) 0.0253(6) Uani 1 1 d .
S6C S -0.0340(3) 0.3462(2) 0.47887(10) 0.0257(6) Uani 1 1 d .
S7C S 0.0442(3) 0.2410(2) 0.65978(11) 0.0326(6) Uani 1 1 d .
S8C S -0.0236(3) 0.4292(2) 0.61902(11) 0.0310(6) Uani 1 1 d .
C1C C -0.0221(14) 0.0116(10) 0.1589(5) 0.057(4) Uani 1 1 d .
H1C H -0.0138 -0.0378 0.1285 0.069 Uiso 1 1 calc R
C2C C -0.0547(12) 0.0961(9) 0.1444(5) 0.048(3) Uani 1 1 d .
H2C H -0.0730 0.1065 0.1034 0.058 Uiso 1 1 calc R
C3C C -0.0228(10) 0.1127(8) 0.2612(4) 0.029(2) Uani 1 1 d .
C4C C -0.0161(10) 0.1468(8) 0.3211(4) 0.024(2) Uani 1 1 d .
C5C C 0.0089(10) 0.1657(8) 0.4387(4) 0.026(2) Uani 1 1 d .
C6C C -0.0233(9) 0.2521(8) 0.4215(4) 0.022(2) Uani 1 1 d .
C7C C 0.0022(9) 0.2719(7) 0.5391(4) 0.021(2) Uani 1 1 d .
C8C C 0.0081(10) 0.3097(8) 0.5981(4) 0.024(2) Uani 1 1 d .
C9C C 0.0253(11) 0.3329(9) 0.7148(4) 0.041(3) Uani 1 1 d .
H9C H 0.0345 0.3219 0.7560 0.049 Uiso 1 1 calc R
C10C C -0.0023(11) 0.4188(9) 0.6970(4) 0.040(3) Uani 1 1 d .
H10C H -0.0101 0.4720 0.7254 0.048 Uiso 1 1 calc R
Cl1D Cl 0.3820(8) 0.0610(6) 0.1198(3) 0.181(3) Uani 1 1 d .
Cl2D Cl 0.1597(8) 0.0354(7) 0.0294(4) 0.215(3) Uani 1 1 d .
Cl3D Cl 0.6355(11) 0.7646(9) 0.0355(4) 0.269(5) Uani 1 1 d .
C1D C 0.619(2) 0.784(3) -0.0466(14) 0.27(2) Uani 1 1 d .
H1D1 H 0.6770 0.7609 -0.0655 0.320 Uiso 1 1 calc R
H1D2 H 0.5283 0.7393 -0.0698 0.320 Uiso 1 1 calc R
C2D C 0.345(3) 0.099(3) 0.044(2) 0.38(4) Uani 1 1 d .
H2D H 0.3776 0.0658 0.0131 0.454 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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
Cl1 Re1 Se4 91.17(10) . .
Cl1 Re1 Se1 92.35(7) . .
Se4 Re1 Se1 90.10(5) . .
Cl1 Re1 Se2 91.42(7) . .
Se4 Re1 Se2 89.29(5) . .
Se1 Re1 Se2 176.19(4) . .
Cl1 Re1 Se3 92.31(11) . .
Se4 Re1 Se3 176.45(5) . .
Se1 Re1 Se3 90.43(5) . .
Se2 Re1 Se3 89.95(5) . .
Cl1 Re1 Re2 135.05(9) . .
Se4 Re1 Re2 58.91(3) . .
Se1 Re1 Re2 58.38(3) . .
Se2 Re1 Re2 118.25(4) . .
Se3 Re1 Re2 118.62(4) . .
Cl1 Re1 Re3 135.43(8) . .
Se4 Re1 Re3 119.05(4) . .
Se1 Re1 Re3 58.50(3) . .
Se2 Re1 Re3 118.71(4) . .
Se3 Re1 Re3 58.49(4) . .
Re2 Re1 Re3 60.150(18) . .
Cl1 Re1 Re3 134.37(8) . 2_765
Se4 Re1 Re3 58.73(4) . 2_765
Se1 Re1 Re3 118.57(3) . 2_765
Se2 Re1 Re3 58.04(4) . 2_765
Se3 Re1 Re3 118.05(4) . 2_765
Re2 Re1 Re3 60.207(18) . 2_765
Re3 Re1 Re3 90.204(19) . 2_765
Cl1 Re1 Re2 134.77(9) . 2_765
Se4 Re1 Re2 118.63(4) . 2_765
Se1 Re1 Re2 118.66(3) . 2_765
Se2 Re1 Re2 58.56(3) . 2_765
Se3 Re1 Re2 58.15(4) . 2_765
Re2 Re1 Re2 90.17(2) . 2_765
Re3 Re1 Re2 60.169(16) . 2_765
Re3 Re1 Re2 59.908(19) 2_765 2_765
Cl2 Re2 Cl3A 90.21(9) . 2_765
Cl2 Re2 Se3 90.21(9) . 2_765
Cl3A Re2 Se3 0.00(11) 2_765 2_765
Cl2 Re2 Se1 92.78(8) . .
Cl3A Re2 Se1 177.01(6) 2_765 .
Se3 Re2 Se1 177.01(6) 2_765 .
Cl2 Re2 Cl2A 92.82(8) . 2_765
Cl3A Re2 Cl2A 90.45(5) 2_765 2_765
Se3 Re2 Cl2A 90.45(5) 2_765 2_765
Se1 Re2 Cl2A 89.38(5) . 2_765
Cl2 Re2 Se2 92.82(8) . 2_765
Cl3A Re2 Se2 90.45(5) 2_765 2_765
Se3 Re2 Se2 90.45(5) 2_765 2_765
Se1 Re2 Se2 89.38(5) . 2_765
Cl2A Re2 Se2 0.00(8) 2_765 2_765
Cl2 Re2 Se4 91.14(8) . .
Cl3A Re2 Se4 89.75(5) 2_765 .
Se3 Re2 Se4 89.75(5) 2_765 .
Se1 Re2 Se4 90.20(5) . .
Cl2A Re2 Se4 176.03(6) 2_765 .
Se2 Re2 Se4 176.03(6) 2_765 .
Cl2 Re2 Re1 135.41(7) . .
Cl3A Re2 Re1 118.66(4) 2_765 .
Se3 Re2 Re1 118.66(4) 2_765 .
Se1 Re2 Re1 58.93(3) . .
Cl2A Re2 Re1 118.07(4) 2_765 .
Se2 Re2 Re1 118.07(4) 2_765 .
Se4 Re2 Re1 58.52(4) . .
Cl2 Re2 Re3 136.39(7) . .
Cl3A Re2 Re3 118.91(5) 2_765 .
Se3 Re2 Re3 118.91(5) 2_765 .
Se1 Re2 Re3 58.61(4) . .
Cl2A Re2 Re3 58.11(4) 2_765 .
Se2 Re2 Re3 58.11(4) 2_765 .
Se4 Re2 Re3 118.47(5) . .
Re1 Re2 Re3 59.967(19) . .
Cl2 Re2 Re1 134.72(7) . 2_765
Cl3A Re2 Re1 58.89(5) 2_765 2_765
Se3 Re2 Re1 58.89(5) 2_765 2_765
Se1 Re2 Re1 118.64(4) . 2_765
Cl2A Re2 Re1 58.65(3) 2_765 2_765
Se2 Re2 Re1 58.65(3) 2_765 2_765
Se4 Re2 Re1 118.30(4) . 2_765
Re1 Re2 Re1 89.83(2) . 2_765
Re3 Re2 Re1 60.03(2) . 2_765
Cl2 Re2 Re3 133.57(8) . 2_765
Cl3A Re2 Re3 58.57(4) 2_765 2_765
Se3 Re2 Re3 58.57(4) 2_765 2_765
Se1 Re2 Re3 119.01(3) . 2_765
Cl2A Re2 Re3 118.38(4) 2_765 2_765
Se2 Re2 Re3 118.38(4) 2_765 2_765
Se4 Re2 Re3 58.57(4) . 2_765
Re1 Re2 Re3 60.091(18) . 2_765
Re3 Re2 Re3 90.03(2) . 2_765
Re1 Re2 Re3 59.748(16) 2_765 2_765
Cl3 Re3 Cl2A 92.75(9) . 2_765
Cl3 Re3 Se2 92.75(9) . 2_765
Cl2A Re3 Se2 0.00(8) 2_765 2_765
Cl3 Re3 Se1 92.42(9) . .
Cl2A Re3 Se1 89.72(5) 2_765 .
Se2 Re3 Se1 89.72(5) 2_765 .
Cl3 Re3 Se3 90.61(10) . .
Cl2A Re3 Se3 176.56(5) 2_765 .
Se2 Re3 Se3 176.56(5) 2_765 .
Se1 Re3 Se3 90.89(5) . .
Cl3 Re3 Cl4A 91.04(9) . 2_765
Cl2A Re3 Cl4A 89.60(5) 2_765 2_765
Se2 Re3 Cl4A 89.60(5) 2_765 2_765
Se1 Re3 Cl4A 176.50(5) . 2_765
Se3 Re3 Cl4A 89.59(6) . 2_765
Cl3 Re3 Se4 91.04(9) . 2_765
Cl2A Re3 Se4 89.60(5) 2_765 2_765
Se2 Re3 Se4 89.60(5) 2_765 2_765
Se1 Re3 Se4 176.50(5) . 2_765
Se3 Re3 Se4 89.59(6) . 2_765
Cl4A Re3 Se4 0.00(9) 2_765 2_765
Cl3 Re3 Re1 134.68(8) . .
Cl2A Re3 Re1 118.76(4) 2_765 .
Se2 Re3 Re1 118.76(4) 2_765 .
Se1 Re3 Re1 58.83(3) . .
Se3 Re3 Re1 58.90(5) . .
Cl4A Re3 Re1 118.69(4) 2_765 .
Se4 Re3 Re1 118.69(4) 2_765 .
Cl3 Re3 Re2 136.40(9) . .
Cl2A Re3 Re2 58.88(4) 2_765 .
Se2 Re3 Re2 58.88(4) 2_765 .
Se1 Re3 Re2 58.39(3) . .
Se3 Re3 Re2 118.76(5) . .
Cl4A Re3 Re2 118.45(5) 2_765 .
Se4 Re3 Re2 118.45(5) 2_765 .
Re1 Re3 Re2 59.883(18) . .
Cl3 Re3 Re1 135.49(8) . 2_765
Cl2A Re3 Re1 58.90(3) 2_765 2_765
Se2 Re3 Re1 58.90(3) 2_765 2_765
Se1 Re3 Re1 118.44(4) . 2_765
Se3 Re3 Re1 117.94(4) . 2_765
Cl4A Re3 Re1 58.40(4) 2_765 2_765
Se4 Re3 Re1 58.40(4) 2_765 2_765
Re1 Re3 Re1 89.796(19) . 2_765
Re2 Re3 Re1 60.06(2) . 2_765
Cl3 Re3 Re2 133.63(9) . 2_765
Cl2A Re3 Re2 118.60(4) 2_765 2_765
Se2 Re3 Re2 118.60(4) 2_765 2_765
Se1 Re3 Re2 118.90(3) . 2_765
Se3 Re3 Re2 58.25(4) . 2_765
Cl4A Re3 Re2 58.62(3) 2_765 2_765
Se4 Re3 Re2 58.62(3) 2_765 2_765
Re1 Re3 Re2 60.082(16) . 2_765
Re2 Re3 Re2 89.97(2) . 2_765
Re1 Re3 Re2 59.702(17) 2_765 2_765
Re2 Se1 Re3 63.00(3) . .
Re2 Se1 Re1 62.69(3) . .
Re3 Se1 Re1 62.67(3) . .
Re3 Se2 Re2 63.00(3) 2_765 2_765
Re3 Se2 Re1 63.06(3) 2_765 .
Re2 Se2 Re1 62.79(3) 2_765 .
Re2 Se3 Re3 63.18(4) 2_765 .
Re2 Se3 Re1 62.96(5) 2_765 .
Re3 Se3 Re1 62.61(5) . .
Re1 Se4 Re3 62.87(4) . 2_765
Re1 Se4 Re2 62.58(4) . .
Re3 Se4 Re2 62.81(4) 2_765 .
C1A S1A C3A 94.8(4) . .
C2A S2A C3A 94.8(5) . .
C5A S3A C4A 94.0(4) . .
C6A S4A C4A 93.8(4) . .
C5A S5A C7A 93.6(4) . .
C6A S6A C7A 93.5(4) . .
C9A S7A C8A 94.2(5) . .
C10A S8A C8A 94.1(5) . .
C2A C1A S1A 117.4(8) . .
C1A C2A S2A 119.1(8) . .
C4A C3A S1A 123.6(6) . .
C4A C3A S2A 122.6(6) . .
S1A C3A S2A 113.8(5) . .
C3A C4A S4A 122.3(6) . .
C3A C4A S3A 122.2(6) . .
S4A C4A S3A 115.5(4) . .
C6A C5A S5A 118.6(6) . .
C6A C5A S3A 118.1(7) . .
S5A C5A S3A 123.2(5) . .
C5A C6A S6A 118.6(7) . .
C5A C6A S4A 118.5(6) . .
S6A C6A S4A 122.9(5) . .
C8A C7A S5A 121.9(7) . .
C8A C7A S6A 122.4(6) . .
S5A C7A S6A 115.7(5) . .
C7A C8A S7A 123.0(6) . .
C7A C8A S8A 122.0(7) . .
S7A C8A S8A 114.9(5) . .
C10A C9A S7A 118.8(8) . .
C9A C10A S8A 117.9(8) . .
C1B S1B C3B 94.3(4) . .
C2B S2B C3B 94.8(4) . .
C5B S3B C4B 93.6(4) . .
C6B S4B C4B 93.9(4) . .
C5B S5B C7B 94.7(4) . .
C6B S6B C7B 94.3(4) . .
C9B S7B C8B 92.7(5) . .
C10B S8B C8B 94.7(5) . .
C2B C1B S1B 119.4(8) . .
C1B C2B S2B 117.1(8) . .
C4B C3B S2B 123.3(6) . .
C4B C3B S1B 122.3(6) . .
S2B C3B S1B 114.4(5) . .
C3B C4B S4B 122.2(6) . .
C3B C4B S3B 121.7(6) . .
S4B C4B S3B 116.1(5) . .
C6B C5B S3B 118.1(6) . .
C6B C5B S5B 118.2(6) . .
S3B C5B S5B 123.7(5) . .
C5B C6B S4B 118.2(6) . .
C5B C6B S6B 117.7(7) . .
S4B C6B S6B 124.1(4) . .
C8B C7B S5B 123.5(6) . .
C8B C7B S6B 121.5(6) . .
S5B C7B S6B 115.0(5) . .
C7B C8B S8B 124.0(7) . .
C7B C8B S7B 121.3(6) . .
S8B C8B S7B 114.7(5) . .
C10B C9B S7B 121.0(9) . .
C9B C10B S8B 116.7(8) . .
C1C S1C C3C 94.2(4) . .
C2C S2C C3C 94.0(4) . .
C5C S3C C4C 93.9(4) . .
C6C S4C C4C 93.7(4) . .
C5C S5C C7C 94.0(4) . .
C6C S6C C7C 93.8(4) . .
C9C S7C C8C 94.5(4) . .
C10C S8C C8C 94.9(4) . .
C2C C1C S1C 118.8(8) . .
C1C C2C S2C 118.2(8) . .
C4C C3C S1C 124.1(6) . .
C4C C3C S2C 121.1(6) . .
S1C C3C S2C 114.8(5) . .
C3C C4C S4C 121.6(6) . .
C3C C4C S3C 122.5(6) . .
S4C C4C S3C 115.9(5) . .
C6C C5C S5C 118.6(6) . .
C6C C5C S3C 117.6(7) . .
S5C C5C S3C 123.9(5) . .
C5C C6C S4C 119.0(6) . .
C5C C6C S6C 118.0(6) . .
S4C C6C S6C 123.0(5) . .
C8C C7C S5C 123.8(6) . .
C8C C7C S6C 120.6(6) . .
S5C C7C S6C 115.6(5) . .
C7C C8C S8C 122.4(6) . .
C7C C8C S7C 122.9(6) . .
S8C C8C S7C 114.6(5) . .
C10C C9C S7C 118.4(8) . .
C9C C10C S8C 117.6(7) . .
C2D C1D Cl3D 104(3) 2_665 .
C1D C2D Cl1D 112(4) 2_665 .
C1D C2D Cl2D 103(3) 2_665 .
Cl1D C2D Cl2D 100(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 Cl1 2.378(2) .
Re1 Se4 2.5056(19) .
Re1 Se1 2.5140(11) .
Re1 Se2 2.5148(12) .
Re1 Se3 2.517(2) .
Re1 Re2 2.6079(6) .
Re1 Re3 2.6101(6) .
Re1 Re3 2.6182(7) 2_765
Re1 Re2 2.6189(7) 2_765
Re2 Cl2 2.393(3) .
Re2 Cl3A 2.4975(16) 2_765
Re2 Se3 2.4975(16) 2_765
Re2 Se1 2.4993(13) .
Re2 Cl2A 2.5125(13) 2_765
Re2 Se2 2.5125(13) 2_765
Re2 Se4 2.5159(14) .
Re2 Re3 2.6149(8) .
Re2 Re1 2.6189(7) 2_765
Re2 Re3 2.6212(6) 2_765
Re3 Cl3 2.389(3) .
Re3 Cl2A 2.4919(14) 2_765
Re3 Se2 2.4919(14) 2_765
Re3 Se1 2.5053(13) .
Re3 Se3 2.5062(16) .
Re3 Cl4A 2.5144(16) 2_765
Re3 Se4 2.5144(16) 2_765
Re3 Re1 2.6182(7) 2_765
Re3 Re2 2.6212(6) 2_765
Se2 Re3 2.4919(14) 2_765
Se2 Re2 2.5125(13) 2_765
Se3 Re2 2.4975(16) 2_765
Se4 Re3 2.5144(16) 2_765
S1A C1A 1.746(10) .
S1A C3A 1.757(8) .
S2A C2A 1.720(10) .
S2A C3A 1.763(8) .
S3A C5A 1.739(8) .
S3A C4A 1.769(8) .
S4A C6A 1.744(8) .
S4A C4A 1.763(8) .
S5A C5A 1.732(9) .
S5A C7A 1.766(8) .
S6A C6A 1.732(8) .
S6A C7A 1.769(8) .
S7A C9A 1.712(10) .
S7A C8A 1.745(9) .
S8A C10A 1.724(11) .
S8A C8A 1.748(8) .
C1A C2A 1.307(13) .
C3A C4A 1.326(11) .
C5A C6A 1.334(10) .
C7A C8A 1.350(12) .
C9A C10A 1.314(13) .
S1B C1B 1.724(10) .
S1B C3B 1.751(8) .
S2B C2B 1.742(9) .
S2B C3B 1.747(9) .
S3B C5B 1.733(8) .
S3B C4B 1.768(8) .
S4B C6B 1.728(9) .
S4B C4B 1.758(8) .
S5B C5B 1.736(8) .
S5B C7B 1.758(8) .
S6B C6B 1.739(8) .
S6B C7B 1.784(8) .
S7B C9B 1.717(10) .
S7B C8B 1.757(9) .
S8B C10B 1.725(11) .
S8B C8B 1.739(8) .
C1B C2B 1.299(12) .
C3B C4B 1.352(12) .
C5B C6B 1.358(10) .
C7B C8B 1.342(12) .
C9B C10B 1.282(13) .
S1C C1C 1.713(10) .
S1C C3C 1.741(8) .
S2C C2C 1.718(9) .
S2C C3C 1.755(8) .
S3C C5C 1.740(8) .
S3C C4C 1.766(8) .
S4C C6C 1.729(8) .
S4C C4C 1.762(8) .
S5C C5C 1.729(9) .
S5C C7C 1.756(7) .
S6C C6C 1.734(8) .
S6C C7C 1.773(8) .
S7C C9C 1.727(10) .
S7C C8C 1.750(8) .
S8C C10C 1.730(10) .
S8C C8C 1.741(8) .
C1C C2C 1.309(12) .
C3C C4C 1.348(12) .
C5C C6C 1.346(10) .
C7C C8C 1.344(11) .
C9C C10C 1.315(12) .
Cl1D C2D 1.80(4) .
Cl2D C2D 1.88(3) .
Cl3D C1D 1.85(3) .
C1D C2D 1.36(4) 2_665
C2D C1D 1.36(4) 2_665
