data_spe139aa _publ_requested_journal 'test' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C64 H30 Cl14 Re6 S42 Se12' _chemical_formula_weight 4706.42 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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.4947(11) _cell_length_b 12.7948(11) _cell_length_c 22.1584(18) _cell_angle_alpha 94.162(10) _cell_angle_beta 100.039(10) _cell_angle_gamma 114.313(10) _cell_volume 2886.3(4) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 8000 _cell_measurement_theta_min 1.75 _cell_measurement_theta_max 25.6 _exptl_crystal_description platelet _exptl_crystal_colour black _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 2.708 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2182 _exptl_absorpt_coefficient_mu 11.174 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.2067 _exptl_absorpt_correction_T_max 0.6553 _exptl_absorpt_process_details 'FACEIT (Stoe IPDS)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'stoe IPDS' _diffrn_measurement_method 'oscillation, phi. incr. =1' _diffrn_detector_area_resol_mean 6.66 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11031 _diffrn_reflns_av_R_equivalents 0.0556 _diffrn_reflns_av_sigmaI/netI 0.1005 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.77 _diffrn_reflns_theta_max 25.78 _reflns_number_total 10255 _reflns_number_gt 5214 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'EXPOSE [STOE-IPDS]' _computing_cell_refinement 'SELECT, CELL [STOE-IPDS]' _computing_data_reduction 'INTEGRATE [STOE-IPDS]' _computing_structure_solution 'SHELXL-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10255 _refine_ls_number_parameters 600 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0881 _refine_ls_R_factor_gt 0.0373 _refine_ls_wR_factor_ref 0.0875 _refine_ls_wR_factor_gt 0.0785 _refine_ls_goodness_of_fit_ref 0.785 _refine_ls_restrained_S_all 0.785 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 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 _atom_site_disorder_assembly _atom_site_disorder_group 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_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Re1 0.0953(5) 0.0506(3) 0.0236(2) 0.01114(19) 0.0101(2) 0.0451(3) Re2 0.1063(5) 0.0521(3) 0.0209(2) 0.00775(19) 0.0109(3) 0.0519(3) Re3 0.0943(5) 0.0556(3) 0.0226(2) 0.01046(19) 0.0058(2) 0.0479(3) S1 0.105(3) 0.0602(17) 0.0214(13) 0.0118(12) 0.0123(16) 0.0498(19) S2 0.101(3) 0.0541(17) 0.0311(15) 0.0061(13) 0.0052(17) 0.0379(19) S3 0.110(3) 0.0506(16) 0.0366(15) 0.0161(13) 0.0145(17) 0.0519(19) Cl4 0.112(3) 0.076(2) 0.0484(18) 0.0218(15) 0.0237(19) 0.061(2) Cl1 0.107(3) 0.0710(19) 0.0501(18) 0.0233(15) 0.0214(19) 0.047(2) Cl2 0.173(4) 0.075(2) 0.0383(16) 0.0087(14) 0.026(2) 0.085(2) Cl3 0.104(3) 0.098(2) 0.0471(18) 0.0220(16) -0.0013(19) 0.062(2) Se1A 0.0497(12) 0.0424(8) 0.0360(8) 0.0089(6) 0.0094(7) 0.0209(7) Se2A 0.0461(11) 0.0440(8) 0.0383(8) 0.0067(6) 0.0124(7) 0.0244(7) S1A 0.0497(12) 0.0424(8) 0.0360(8) 0.0089(6) 0.0094(7) 0.0209(7) S2A 0.0461(11) 0.0440(8) 0.0383(8) 0.0067(6) 0.0124(7) 0.0244(7) S3A 0.0433(19) 0.0346(13) 0.0257(12) 0.0058(10) 0.0063(12) 0.0213(13) S4A 0.0375(19) 0.0341(13) 0.0295(12) 0.0054(10) 0.0079(12) 0.0207(13) S5A 0.045(2) 0.0355(13) 0.0296(13) 0.0070(10) 0.0096(12) 0.0234(13) S6A 0.048(2) 0.0375(13) 0.0262(12) 0.0071(10) 0.0066(12) 0.0264(13) Se7A 0.0487(14) 0.0427(10) 0.0458(10) 0.0038(7) 0.0135(9) 0.0239(9) Se8A 0.0532(15) 0.0492(10) 0.0347(9) 0.0089(7) 0.0097(9) 0.0226(10) S7A 0.0487(14) 0.0427(10) 0.0458(10) 0.0038(7) 0.0135(9) 0.0239(9) S8A 0.0532(15) 0.0492(10) 0.0347(9) 0.0089(7) 0.0097(9) 0.0226(10) C1A 0.055(9) 0.045(6) 0.040(6) 0.016(5) 0.013(6) 0.013(6) C2A 0.070(10) 0.060(7) 0.042(7) 0.004(5) 0.027(7) 0.027(7) C3A 0.032(7) 0.033(5) 0.033(5) 0.009(4) 0.009(5) 0.017(5) C4A 0.025(7) 0.030(5) 0.032(5) 0.006(4) 0.003(5) 0.013(5) C5A 0.032(7) 0.032(5) 0.026(5) 0.006(4) 0.013(5) 0.015(5) C6A 0.023(7) 0.037(5) 0.024(5) 0.000(4) 0.002(4) 0.014(5) C7A 0.034(7) 0.026(5) 0.028(5) 0.003(4) 0.002(5) 0.011(5) C8A 0.030(7) 0.032(5) 0.035(5) 0.007(4) 0.013(5) 0.011(5) C9A 0.097(12) 0.067(8) 0.050(8) -0.007(6) 0.008(8) 0.039(8) C10A 0.094(12) 0.078(8) 0.038(7) 0.016(6) 0.022(7) 0.049(8) Se1B 0.0622(13) 0.0520(9) 0.0324(8) 0.0096(6) 0.0120(8) 0.0246(8) Se2B 0.0638(13) 0.0471(8) 0.0464(9) 0.0065(6) 0.0211(8) 0.0304(8) S1B 0.0622(13) 0.0520(9) 0.0324(8) 0.0096(6) 0.0120(8) 0.0246(8) S2B 0.0638(13) 0.0471(8) 0.0464(9) 0.0065(6) 0.0211(8) 0.0304(8) S3B 0.044(2) 0.0362(13) 0.0231(12) 0.0049(10) 0.0049(12) 0.0230(13) S4B 0.048(2) 0.0350(13) 0.0312(13) 0.0045(10) 0.0086(13) 0.0234(13) S5B 0.046(2) 0.0334(13) 0.0263(12) 0.0061(10) 0.0095(12) 0.0221(13) S6B 0.045(2) 0.0382(13) 0.0303(13) 0.0089(10) 0.0095(13) 0.0251(13) Se7B 0.0468(14) 0.0401(9) 0.0402(10) 0.0023(7) 0.0108(9) 0.0220(9) Se8B 0.0525(15) 0.0503(10) 0.0344(9) 0.0085(7) 0.0067(9) 0.0230(10) S7B 0.0468(14) 0.0401(9) 0.0402(10) 0.0023(7) 0.0108(9) 0.0220(9) S8B 0.0525(15) 0.0503(10) 0.0344(9) 0.0085(7) 0.0067(9) 0.0230(10) C1B 0.093(12) 0.093(10) 0.031(6) 0.009(6) 0.007(7) 0.042(9) C2B 0.096(13) 0.082(9) 0.053(8) -0.003(7) 0.028(8) 0.050(9) C3B 0.038(8) 0.038(5) 0.027(5) -0.005(4) 0.002(5) 0.016(5) C4B 0.034(7) 0.043(6) 0.029(5) 0.003(4) 0.006(5) 0.020(5) C5B 0.032(7) 0.030(5) 0.028(5) 0.005(4) 0.003(5) 0.010(5) C6B 0.032(7) 0.033(5) 0.028(5) -0.005(4) -0.002(5) 0.012(5) C7B 0.026(7) 0.037(5) 0.023(5) 0.001(4) 0.005(4) 0.014(5) C8B 0.027(7) 0.033(5) 0.040(6) 0.007(4) 0.010(5) 0.012(5) C9B 0.058(10) 0.061(7) 0.041(7) -0.014(6) 0.009(6) 0.021(7) C10B 0.076(11) 0.065(8) 0.032(6) -0.012(5) -0.004(6) 0.028(7) Se1C 0.0620(12) 0.0433(7) 0.0358(7) 0.0123(6) 0.0154(7) 0.0323(7) Se2C 0.0653(12) 0.0440(7) 0.0303(7) 0.0117(5) 0.0104(7) 0.0314(7) S1C 0.0620(12) 0.0433(7) 0.0358(7) 0.0123(6) 0.0154(7) 0.0323(7) S2C 0.0653(12) 0.0440(7) 0.0303(7) 0.0117(5) 0.0104(7) 0.0314(7) S3C 0.052(2) 0.0386(13) 0.0263(12) 0.0097(10) 0.0080(13) 0.0295(14) S4C 0.047(2) 0.0358(13) 0.0276(12) 0.0080(10) 0.0086(12) 0.0267(13) S5C 0.0423(19) 0.0301(12) 0.0274(12) 0.0067(9) 0.0073(12) 0.0212(12) S6C 0.0390(19) 0.0339(12) 0.0263(12) 0.0095(10) 0.0069(12) 0.0218(12) Se7C 0.0447(14) 0.0413(10) 0.0330(9) 0.0052(7) 0.0097(9) 0.0215(9) Se8C 0.0439(14) 0.0421(10) 0.0332(9) 0.0141(7) 0.0083(9) 0.0196(9) S7C 0.0447(14) 0.0413(10) 0.0330(9) 0.0052(7) 0.0097(9) 0.0215(9) S8C 0.0439(14) 0.0421(10) 0.0332(9) 0.0141(7) 0.0083(9) 0.0196(9) C1C 0.149(15) 0.069(8) 0.040(7) 0.003(6) 0.023(8) 0.066(9) C2C 0.141(14) 0.064(7) 0.028(6) 0.016(5) 0.026(7) 0.065(9) C3C 0.051(8) 0.032(5) 0.020(5) 0.009(4) 0.005(5) 0.023(5) C4C 0.032(7) 0.026(5) 0.039(6) 0.012(4) 0.007(5) 0.015(5) C5C 0.027(7) 0.040(5) 0.021(5) 0.009(4) 0.009(4) 0.018(5) C6C 0.033(7) 0.029(5) 0.027(5) 0.004(4) 0.006(5) 0.015(5) C7C 0.031(7) 0.028(5) 0.030(5) 0.008(4) 0.000(5) 0.014(5) C8C 0.023(7) 0.029(5) 0.027(5) 0.012(4) 0.004(4) 0.009(4) C9C 0.044(8) 0.057(7) 0.041(6) 0.000(5) 0.023(6) 0.021(6) C10C 0.060(9) 0.050(6) 0.023(5) 0.008(4) 0.013(5) 0.016(6) Cl1D 0.391(17) 0.312(11) 0.209(10) 0.025(8) 0.022(10) 0.187(11) Cl2D 0.323(16) 0.58(2) 0.311(15) 0.143(14) 0.176(13) 0.225(15) Cl3D 0.51(2) 0.52(2) 0.205(11) -0.012(12) -0.086(13) 0.271(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 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 . ? 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 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 . . ? _diffrn_measured_fraction_theta_max 0.927 _diffrn_reflns_theta_full 25.78 _diffrn_measured_fraction_theta_full 0.927 _refine_diff_density_max 1.483 _refine_diff_density_min -1.256 _refine_diff_density_rms 0.155