#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:43:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178821 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/75/4107543.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_4107543
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            'C64 H30 Cl14 Re6 S42 Se12'
_chemical_formula_weight         4706.42
_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                94.162(10)
_cell_angle_beta                 100.039(10)
_cell_angle_gamma                114.313(10)
_cell_formula_units_Z            1
_cell_length_a                   11.4947(11)
_cell_length_b                   12.7948(11)
_cell_length_c                   22.1584(18)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      1.75
_cell_volume                     2886.3(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 0.927
_diffrn_measured_fraction_theta_max 0.927
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.1005
_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            11031
_diffrn_reflns_theta_full        25.78
_diffrn_reflns_theta_max         25.78
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    11.174
_exptl_absorpt_correction_T_max  0.6553
_exptl_absorpt_correction_T_min  0.2067
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT (Stoe IPDS)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.708
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2182
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.483
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.785
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         10255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.785
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0373
_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)+(0.0363P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                5214
_reflns_number_total             10255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja074774s-file003.cif
_cod_data_source_block           spe139aa
_cod_original_cell_volume        2886.3(4)
_cod_database_code               4107543
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 0.11062(6) 0.12042(4) 0.467914(19) 0.05200(16) Uani 1 1 d .
Re2 Re 0.01305(6) -0.10403(4) 0.443546(19) 0.05404(17) Uani 1 1 d .
Re3 Re -0.14064(6) -0.00323(4) 0.444403(19) 0.05296(16) Uani 1 1 d .
S1 S -0.0149(4) 0.0130(2) 0.36738(11) 0.0575(9) Uani 1 1 d .
S2 S 0.2221(4) 0.2122(2) 0.57370(13) 0.0618(10) Uani 1 1 d .
S3 S -0.0408(4) 0.2052(2) 0.47136(13) 0.0596(10) Uani 1 1 d .
Cl4 Cl 0.2486(4) 0.0176(3) 0.46873(14) 0.0705(10) Uani 1 1 d .
Cl1 Cl 0.2578(4) 0.2776(3) 0.42822(14) 0.0716(10) Uani 1 1 d .
Cl2 Cl 0.0342(4) -0.2380(3) 0.37158(13) 0.0844(13) Uani 1 1 d .
Cl3 Cl -0.3250(4) -0.0095(3) 0.37345(14) 0.0784(11) Uani 1 1 d .
Se1A Se 0.71684(15) 0.09127(11) 0.20929(6) 0.0423(5) Uani 0.611(3) 1 d P
Se2A Se 0.64848(15) 0.29179(11) 0.16730(6) 0.0407(4) Uani 0.611(3) 1 d P
S1A S 0.71684(15) 0.09127(11) 0.20929(6) 0.0423(5) Uani 0.389(3) 1 d P
S2A S 0.64848(15) 0.29179(11) 0.16730(6) 0.0407(4) Uani 0.389(3) 1 d P
S3A S 0.7032(3) 0.01024(19) 0.06096(10) 0.0331(6) Uani 1 1 d .
S4A S 0.6376(3) 0.20258(19) 0.02372(10) 0.0318(6) Uani 1 1 d .
S5A S 0.6931(3) -0.06720(19) -0.07431(11) 0.0343(6) Uani 1 1 d .
S6A S 0.6269(3) 0.1251(2) -0.11152(10) 0.0347(7) Uani 1 1 d .
Se7A Se 0.68552(19) -0.15121(13) -0.21935(8) 0.0441(6) Uani 0.389(3) 1 d P
Se8A Se 0.61548(19) 0.04656(14) -0.25827(7) 0.0454(6) Uani 0.389(3) 1 d P
S7A S 0.68552(19) -0.15121(13) -0.21935(8) 0.0441(6) Uani 0.611(3) 1 d P
S8A S 0.61548(19) 0.04656(14) -0.25827(7) 0.0454(6) Uani 0.611(3) 1 d P
C1A C 0.7020(11) 0.1907(8) 0.2652(5) 0.049(3) Uani 1 1 d .
H1A H 0.7158 0.1826 0.3069 0.059 Uiso 1 1 calc R
C2A C 0.6718(12) 0.2759(9) 0.2486(5) 0.056(3) Uani 1 1 d .
H2A H 0.6628 0.3262 0.2780 0.067 Uiso 1 1 calc R
C3A C 0.6810(10) 0.1664(7) 0.1445(4) 0.031(2) Uani 1 1 d .
C4A C 0.6734(9) 0.1306(7) 0.0842(4) 0.029(2) Uani 1 1 d .
C5A C 0.6814(10) 0.0253(7) -0.0167(4) 0.029(2) Uani 1 1 d .
C6A C 0.6513(9) 0.1109(7) -0.0335(4) 0.028(2) Uani 1 1 d .
C7A C 0.6581(10) 0.0064(7) -0.1341(4) 0.030(2) Uani 1 1 d .
C8A C 0.6549(10) -0.0283(7) -0.1950(4) 0.032(2) Uani 1 1 d .
C9A C 0.6753(14) -0.1240(10) -0.2978(6) 0.072(4) Uani 1 1 d .
H9A H 0.6917 -0.1688 -0.3271 0.087 Uiso 1 1 calc R
C10A C 0.6447(13) -0.0411(10) -0.3131(5) 0.065(4) Uani 1 1 d .
H10A H 0.6380 -0.0276 -0.3540 0.078 Uiso 1 1 calc R
Se1B Se 0.39434(16) 0.45470(12) 0.25974(6) 0.0485(5) Uani 0.618(3) 1 d P
Se2B Se 0.32207(17) 0.65558(12) 0.21996(7) 0.0491(5) Uani 0.618(3) 1 d P
S1B S 0.39434(16) 0.45470(12) 0.25974(6) 0.0485(5) Uani 0.382(3) 1 d P
S2B S 0.32207(17) 0.65558(12) 0.21996(7) 0.0491(5) Uani 0.382(3) 1 d P
S3B S 0.3774(3) 0.37493(19) 0.11260(10) 0.0328(6) Uani 1 1 d .
S4B S 0.3084(3) 0.56576(19) 0.07507(11) 0.0362(7) Uani 1 1 d .
S5B S 0.3641(3) 0.29495(19) -0.02273(10) 0.0332(6) Uani 1 1 d .
S6B S 0.2941(3) 0.4854(2) -0.06051(11) 0.0352(7) Uani 1 1 d .
Se7B Se 0.35661(18) 0.21065(13) -0.16673(8) 0.0414(6) Uani 0.382(3) 1 d P
Se8B Se 0.28181(19) 0.40554(14) -0.20598(7) 0.0458(6) Uani 0.382(3) 1 d P
S7B S 0.35661(18) 0.21065(13) -0.16673(8) 0.0414(6) Uani 0.618(3) 1 d P
S8B S 0.28181(19) 0.40554(14) -0.20598(7) 0.0458(6) Uani 0.618(3) 1 d P
C1B C 0.3914(14) 0.5615(11) 0.3173(5) 0.073(4) Uani 1 1 d .
H1B H 0.4128 0.5570 0.3592 0.087 Uiso 1 1 calc R
C2B C 0.3590(14) 0.6470(11) 0.3013(6) 0.072(4) Uani 1 1 d .
H2B H 0.3559 0.7000 0.3312 0.087 Uiso 1 1 calc R
C3B C 0.3509(10) 0.5288(8) 0.1956(4) 0.036(3) Uani 1 1 d .
C4B C 0.3478(10) 0.4960(8) 0.1359(4) 0.034(3) Uani 1 1 d .
C5B C 0.3523(10) 0.3896(7) 0.0348(4) 0.031(2) Uani 1 1 d .
C6B C 0.3200(10) 0.4757(7) 0.0175(4) 0.033(3) Uani 1 1 d .
C7B C 0.3249(9) 0.3669(7) -0.0829(4) 0.029(2) Uani 1 1 d .
C8B C 0.3224(10) 0.3335(7) -0.1422(4) 0.033(2) Uani 1 1 d .
C9B C 0.3208(12) 0.2240(10) -0.2471(5) 0.057(3) Uani 1 1 d .
H9B H 0.3232 0.1711 -0.2773 0.068 Uiso 1 1 calc R
C10B C 0.2909(12) 0.3087(10) -0.2634(5) 0.062(4) Uani 1 1 d .
H10B H 0.2747 0.3170 -0.3050 0.074 Uiso 1 1 calc R
Se1C Se -0.00528(15) 0.51418(10) 0.26858(6) 0.0428(4) Uani 0.678(3) 1 d P
Se2C Se 0.06408(15) 0.30828(10) 0.30215(5) 0.0435(4) Uani 0.678(3) 1 d P
S1C S -0.00528(15) 0.51418(10) 0.26858(6) 0.0428(4) Uani 0.322(3) 1 d P
S2C S 0.06408(15) 0.30828(10) 0.30215(5) 0.0435(4) Uani 0.322(3) 1 d P
S3C S 0.0431(3) 0.2327(2) 0.15684(10) 0.0355(7) Uani 1 1 d .
S4C S -0.0232(3) 0.42455(19) 0.11973(10) 0.0337(6) Uani 1 1 d .
S5C S 0.0344(3) 0.15602(18) 0.02219(10) 0.0313(6) Uani 1 1 d .
S6C S -0.0329(3) 0.34714(19) -0.01583(10) 0.0307(6) Uani 1 1 d .
Se7C Se 0.02729(19) 0.06784(14) -0.11878(8) 0.0386(6) Uani 0.322(3) 1 d P
Se8C Se -0.04388(19) 0.26105(14) -0.16177(8) 0.0390(6) Uani 0.322(3) 1 d P
S7C S 0.02729(19) 0.06784(14) -0.11878(8) 0.0386(6) Uani 0.678(3) 1 d P
S8C S -0.04388(19) 0.26105(14) -0.16177(8) 0.0390(6) Uani 0.678(3) 1 d P
C1C C 0.0260(15) 0.4929(10) 0.3495(5) 0.080(5) Uani 1 1 d .
H1C H 0.0197 0.5413 0.3809 0.096 Uiso 1 1 calc R
C2C C 0.0583(14) 0.4061(9) 0.3628(5) 0.069(4) Uani 1 1 d .
H2C H 0.0778 0.3965 0.4040 0.083 Uiso 1 1 calc R
C3C C 0.0208(10) 0.3869(7) 0.2401(4) 0.033(3) Uani 1 1 d .
C4C C 0.0127(10) 0.3531(7) 0.1795(4) 0.031(2) Uani 1 1 d .
C5C C 0.0236(9) 0.2483(7) 0.0797(4) 0.027(2) Uani 1 1 d .
C6C C -0.0088(10) 0.3340(7) 0.0621(4) 0.029(2) Uani 1 1 d .
C7C C 0.0000(10) 0.2278(7) -0.0381(4) 0.030(2) Uani 1 1 d .
C8C C -0.0078(9) 0.1909(7) -0.0987(4) 0.027(2) Uani 1 1 d .
C9C C 0.0041(11) 0.0823(9) -0.1990(5) 0.046(3) Uani 1 1 d .
H9C H 0.0138 0.0318 -0.2278 0.055 Uiso 1 1 calc R
C10C C -0.0275(6) 0.1665(5) -0.2172(3) 0.046(3) Uani 1 1 d .
H10C H -0.0406 0.1747 -0.2589 0.055 Uiso 1 1 calc R
Cl1D Cl 0.6153(6) 0.4413(5) 0.3810(3) 0.299(5) Uani 1 1 d R
Cl2D Cl 0.8509(6) 0.4644(5) 0.4736(3) 0.377(7) Uani 1 1 d R
Cl3D Cl 0.6387(6) 0.2454(5) 0.5326(3) 0.419(9) Uani 1 1 d R
C1D C 0.5997(6) 0.2936(5) 0.4676(3) 0.40(3) Uiso 1 1 d R
H1D1 H 0.6119 0.2480 0.4344 0.477 Uiso 1 1 calc R
H1D2 H 0.5063 0.2709 0.4605 0.477 Uiso 1 1 calc R
C2D C 0.6560(6) 0.4086(5) 0.4572(3) 0.40(3) Uiso 1 1 d R
H2D H 0.6365 0.4562 0.4869 0.483 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'
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'
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 S1 94.23(11) . .
Cl1 Re1 S3 93.76(11) . .
S1 Re1 S3 89.64(11) . .
Cl1 Re1 S2 91.74(11) . .
S1 Re1 S2 174.03(11) . .
S3 Re1 S2 90.04(11) . .
Cl1 Re1 Cl4 92.21(12) . .
S1 Re1 Cl4 89.96(11) . .
S3 Re1 Cl4 174.03(12) . .
S2 Re1 Cl4 89.74(11) . .
Cl1 Re1 Re2 134.65(8) . 2_556
S1 Re1 Re2 117.44(9) . 2_556
S3 Re1 Re2 57.59(7) . 2_556
S2 Re1 Re2 57.69(9) . 2_556
Cl4 Re1 Re2 117.60(8) . 2_556
Cl1 Re1 Re2 135.41(8) . .
S1 Re1 Re2 57.45(6) . .
S3 Re1 Re2 117.21(9) . .
S2 Re1 Re2 117.67(7) . .
Cl4 Re1 Re2 57.87(9) . .
Re2 Re1 Re2 89.92(2) 2_556 .
Cl1 Re1 Re3 136.00(9) . .
S1 Re1 Re3 57.12(9) . .
S3 Re1 Re3 57.45(8) . .
S2 Re1 Re3 118.02(10) . .
Cl4 Re1 Re3 117.66(9) . .
Re2 Re1 Re3 60.36(2) 2_556 .
Re2 Re1 Re3 59.81(2) . .
Cl1 Re1 Re3 133.84(9) . 2_556
S1 Re1 Re3 117.63(7) . 2_556
S3 Re1 Re3 117.26(7) . 2_556
S2 Re1 Re3 57.47(7) . 2_556
Cl4 Re1 Re3 57.92(7) . 2_556
Re2 Re1 Re3 59.706(19) 2_556 2_556
Re2 Re1 Re3 60.219(19) . 2_556
Re3 Re1 Re3 90.16(2) . 2_556
Cl2 Re2 S1 93.88(9) . .
Cl2 Re2 S3 92.62(10) . 2_556
S1 Re2 S3 173.48(9) . 2_556
Cl2 Re2 S2 93.86(13) . 2_556
S1 Re2 S2 90.19(11) . 2_556
S3 Re2 S2 89.87(12) 2_556 2_556
Cl2 Re2 Cl4 91.64(13) . .
S1 Re2 Cl4 89.88(11) . .
S3 Re2 Cl4 89.43(12) 2_556 .
S2 Re2 Cl4 174.48(10) 2_556 .
Cl2 Re2 Re3 135.75(9) . .
S1 Re2 Re3 57.15(8) . .
S3 Re2 Re3 117.79(8) 2_556 .
S2 Re2 Re3 57.67(7) 2_556 .
Cl4 Re2 Re3 118.09(7) . .
Cl2 Re2 Re1 135.20(9) . 2_556
S1 Re2 Re1 117.46(8) . 2_556
S3 Re2 Re1 57.46(8) 2_556 2_556
S2 Re2 Re1 57.54(7) 2_556 2_556
Cl4 Re2 Re1 117.75(8) . 2_556
Re3 Re2 Re1 60.359(19) . 2_556
Cl2 Re2 Re1 134.69(10) . .
S1 Re2 Re1 57.19(7) . .
S3 Re2 Re1 117.27(7) 2_556 .
S2 Re2 Re1 117.72(7) 2_556 .
Cl4 Re2 Re1 58.01(7) . .
Re3 Re2 Re1 60.10(2) . .
Re1 Re2 Re1 90.08(2) 2_556 .
Cl2 Re2 Re3 134.00(9) . 2_556
S1 Re2 Re3 117.22(7) . 2_556
S3 Re2 Re3 57.23(7) 2_556 2_556
S2 Re2 Re3 117.37(7) 2_556 2_556
Cl4 Re2 Re3 57.91(7) . 2_556
Re3 Re2 Re3 90.25(2) . 2_556
Re1 Re2 Re3 59.85(2) 2_556 2_556
Re1 Re2 Re3 60.07(2) . 2_556
Cl3 Re3 S1 93.91(12) . .
Cl3 Re3 S3 93.79(11) . .
S1 Re3 S3 89.79(11) . .
Cl3 Re3 S2 92.46(12) . 2_556
S1 Re3 S2 90.55(11) . 2_556
S3 Re3 S2 173.71(11) . 2_556
Cl3 Re3 Cl4 92.18(12) . 2_556
S1 Re3 Cl4 173.89(12) . 2_556
S3 Re3 Cl4 89.37(11) . 2_556
S2 Re3 Cl4 89.63(11) 2_556 2_556
Cl3 Re3 Re2 135.09(8) . .
S1 Re3 Re2 57.62(7) . .
S3 Re3 Re2 117.54(9) . .
S2 Re3 Re2 57.75(9) 2_556 .
Cl4 Re3 Re2 117.71(7) 2_556 .
Cl3 Re3 Re1 135.93(9) . .
S1 Re3 Re1 57.32(8) . .
S3 Re3 Re1 57.49(9) . .
S2 Re3 Re1 117.80(9) 2_556 .
Cl4 Re3 Re1 117.43(9) 2_556 .
Re2 Re3 Re1 60.09(2) . .
Cl3 Re3 Re1 134.23(10) . 2_556
S1 Re3 Re1 117.50(7) . 2_556
S3 Re3 Re1 117.08(7) . 2_556
S2 Re3 Re1 57.41(7) 2_556 2_556
Cl4 Re3 Re1 57.80(7) 2_556 2_556
Re2 Re3 Re1 59.935(19) . 2_556
Re1 Re3 Re1 89.84(2) . 2_556
Cl3 Re3 Re2 135.14(8) . 2_556
S1 Re3 Re2 117.08(9) . 2_556
S3 Re3 Re2 57.39(7) . 2_556
S2 Re3 Re2 117.10(7) 2_556 2_556
Cl4 Re3 Re2 57.65(9) 2_556 2_556
Re2 Re3 Re2 89.75(2) . 2_556
Re1 Re3 Re2 59.79(2) . 2_556
Re1 Re3 Re2 59.710(18) 2_556 2_556
Re3 S1 Re1 65.56(7) . .
Re3 S1 Re2 65.23(7) . .
Re1 S1 Re2 65.36(7) . .
Re1 S2 Re3 65.12(7) . 2_556
Re1 S2 Re2 64.77(9) . 2_556
Re3 S2 Re2 64.58(9) 2_556 2_556
Re3 S3 Re1 65.06(7) . .
Re3 S3 Re2 65.38(7) . 2_556
Re1 S3 Re2 64.95(7) . 2_556
Re2 Cl4 Re1 64.12(10) . .
Re2 Cl4 Re3 64.44(10) . 2_556
Re1 Cl4 Re3 64.28(9) . 2_556
C5A S3A C4A 94.0(4) . .
C6A S4A C4A 94.0(4) . .
C5A S5A C7A 93.6(4) . .
C6A S6A C7A 93.5(4) . .
C4A C3A Se2A 121.2(6) . .
C4A C3A Se1A 123.6(6) . .
Se2A C3A Se1A 115.2(5) . .
C3A C4A S4A 122.6(6) . .
C3A C4A S3A 122.1(6) . .
S4A C4A S3A 115.3(5) . .
C6A C5A S3A 118.4(6) . .
C6A C5A S5A 118.2(7) . .
S3A C5A S5A 123.4(5) . .
C5A C6A S4A 118.4(7) . .
C5A C6A S6A 118.6(6) . .
S4A C6A S6A 123.0(5) . .
C8A C7A S6A 122.3(7) . .
C8A C7A S5A 121.6(6) . .
S6A C7A S5A 116.1(5) . .
C7A C8A Se7A 123.0(7) . .
C7A C8A Se8A 121.9(6) . .
Se7A C8A Se8A 115.0(5) . .
C5B S3B C4B 93.3(4) . .
C6B S4B C4B 95.1(4) . .
C5B S5B C7B 92.7(4) . .
C6B S6B C7B 94.8(4) . .
C4B C3B Se2B 121.9(7) . .
C4B C3B Se1B 122.4(7) . .
Se2B C3B Se1B 115.6(5) . .
C3B C4B S4B 122.9(7) . .
C3B C4B S3B 121.9(7) . .
S4B C4B S3B 115.2(5) . .
C6B C5B S3B 119.1(7) . .
C6B C5B S5B 118.7(7) . .
S3B C5B S5B 122.2(5) . .
C5B C6B S4B 117.2(7) . .
C5B C6B S6B 117.3(7) . .
S4B C6B S6B 125.5(5) . .
C8B C7B S6B 122.1(7) . .
C8B C7B S5B 121.4(7) . .
S6B C7B S5B 116.4(5) . .
C7B C8B Se8B 122.8(7) . .
C7B C8B Se7B 123.0(7) . .
Se8B C8B Se7B 114.3(5) . .
C5C S3C C4C 93.8(4) . .
C6C S4C C4C 94.2(4) . .
C5C S5C C7C 94.5(4) . .
C6C S6C C7C 93.6(4) . .
C4C C3C Se1C 123.6(6) . .
C4C C3C Se2C 121.4(6) . .
Se1C C3C Se2C 115.0(4) . .
C3C C4C S4C 123.6(6) . .
C3C C4C S3C 120.5(6) . .
S4C C4C S3C 115.9(5) . .
C6C C5C S3C 118.6(7) . .
C6C C5C S5C 117.6(6) . .
S3C C5C S5C 123.7(5) . .
C5C C6C S6C 118.5(6) . .
C5C C6C S4C 117.5(7) . .
S6C C6C S4C 123.9(5) . .
C8C C7C S5C 122.4(6) . .
C8C C7C S6C 121.9(6) . .
S5C C7C S6C 115.7(5) . .
C7C C8C Se8C 123.8(6) . .
C7C C8C Se7C 120.0(6) . .
Se8C C8C Se7C 116.1(5) . .
C2D C1D Cl3D 125.8 . .
C1D C2D Cl1D 119.4 . .
C1D C2D Cl2D 108.5 . .
Cl1D C2D Cl2D 103.6 . .
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(3) .
Re1 S1 2.395(3) .
Re1 S3 2.409(3) .
Re1 S2 2.414(3) .
Re1 Cl4 2.442(3) .
Re1 Re2 2.5885(7) 2_556
Re1 Re2 2.5900(7) .
Re1 Re3 2.5902(9) .
Re1 Re3 2.5995(6) 2_556
Re2 Cl2 2.371(3) .
Re2 S1 2.402(3) .
Re2 S3 2.412(3) 2_556
Re2 S2 2.418(4) 2_556
Re2 Cl4 2.438(4) .
Re2 Re3 2.5825(7) .
Re2 Re1 2.5885(7) 2_556
Re2 Re3 2.6034(7) 2_556
Re3 Cl3 2.377(3) .
Re3 S1 2.389(3) .
Re3 S3 2.408(3) .
Re3 S2 2.416(3) 2_556
Re3 Cl4 2.445(3) 2_556
Re3 Re1 2.5995(6) 2_556
Re3 Re2 2.6034(7) 2_556
S2 Re3 2.416(3) 2_556
S2 Re2 2.418(4) 2_556
S3 Re2 2.412(3) 2_556
Cl4 Re3 2.445(3) 2_556
Se1A C3A 1.864(8) .
Se2A C3A 1.847(8) .
S3A C5A 1.733(9) .
S3A C4A 1.770(8) .
S4A C6A 1.736(8) .
S4A C4A 1.764(8) .
S5A C5A 1.737(8) .
S5A C7A 1.764(9) .
S6A C6A 1.736(9) .
S6A C7A 1.758(8) .
Se7A C8A 1.813(9) .
Se8A C8A 1.850(9) .
C1A C2A 1.330(14) .
C3A C4A 1.358(12) .
C5A C6A 1.337(11) .
C7A C8A 1.377(12) .
C9A C10A 1.298(15) .
Se1B C3B 1.872(9) .
Se2B C3B 1.847(9) .
S3B C5B 1.734(9) .
S3B C4B 1.779(9) .
S4B C6B 1.717(9) .
S4B C4B 1.764(9) .
S5B C5B 1.755(9) .
S5B C7B 1.770(9) .
S6B C6B 1.723(9) .
S6B C7B 1.751(8) .
Se7B C8B 1.839(9) .
Se8B C8B 1.838(9) .
C1B C2B 1.344(16) .
C3B C4B 1.349(12) .
C5B C6B 1.360(12) .
C7B C8B 1.345(12) .
C9B C10B 1.320(15) .
Se1C C3C 1.860(8) .
Se2C C3C 1.877(8) .
S3C C5C 1.721(8) .
S3C C4C 1.772(8) .
S4C C6C 1.736(9) .
S4C C4C 1.748(8) .
S5C C5C 1.731(8) .
S5C C7C 1.753(8) .
S6C C6C 1.733(9) .
S6C C7C 1.775(8) .
Se7C C8C 1.823(8) .
Se8C C8C 1.794(8) .
C1C C2C 1.344(14) .
C3C C4C 1.355(12) .
C5C C6C 1.357(11) .
C7C C8C 1.366(12) .
C9C C10C 1.338(11) .
Cl1D C2D 1.7981 .
Cl2D C2D 2.0056 .
Cl3D C1D 1.6697 .
C1D C2D 1.3972 .
