data_sp91m _audit_creation_method SHELXL-97 _chemical_name_systematic ; octakis (2,5-bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalenium) hepta-\m~eq~3-sulfido-mono-\m~eq~3-chloro-hexachloro-octahedro- hexarhenate(III) tetrakis dichloromethane solvate ; _chemical_name_common '(BDT-TTP)8[Re6S7Cl7].4(CH2Cl2)' _chemical_formula_moiety 'C80 H32 S64 3+, Re6 S7 Cl7 3-, C4 H8 Cl8' _chemical_formula_structural '(C10H4S8)8 (Re6S7Cl7) (CH2Cl2)4' _chemical_formula_sum 'C84 H40 Cl15 Re6 S71' _chemical_formula_weight 4974.37 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' _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 12.6684(11) _cell_length_b 13.9149(13) _cell_length_c 21.533(2) _cell_angle_alpha 73.653(11) _cell_angle_beta 81.648(11) _cell_angle_gamma 78.566(10) _cell_volume 3553.9(6) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 8000 _cell_measurement_theta_min 1.90 _cell_measurement_theta_max 25.90 _exptl_crystal_description 'plate-like' _exptl_crystal_colour black _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 2.324 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2385 _exptl_absorpt_coefficient_mu 6.459 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.2237 _exptl_absorpt_correction_T_max 0.7737 _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 'Rotation, \D\f=1.1\%' _diffrn_detector_area_resol_mean 6.66 _diffrn_reflns_number 12860 _diffrn_reflns_av_R_equivalents 0.0920 _diffrn_reflns_av_sigmaI/netI 0.0701 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 25.89 _reflns_number_total 12860 _reflns_number_gt 9219 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'EXPOSE (Stoe IPDS)' _computing_cell_refinement 'SELECT (Stoe IPDS)' _computing_data_reduction 'INTEGRATE (Stoe IPDS)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'DIAMOND (Brandenburg, 1999)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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. The chemical formula of the anion is [Re6S7Cl7]3- which can be rewritten as [Re6(S7Cl)Cl6]3-. In this anion the height atoms of the (S7Cl)unit are randomly distributed over the height vertices of a cube. Because of the location of this anion on a crystallographic inversion center and of the small difference between the scattering factors of the sulfur and the chlorine atoms, the four independent atomic sites were treated as sulfur atoms. This special treatment explains the discrepancy between the atom counts in the chemical formula sum (C84 H40 Cl15 Re6 S71) and the formula from the atom site data (C84 H40 Cl14 Re6 S72). ; _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^)+(0.0843P)^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 'not refined' _refine_ls_number_reflns 12860 _refine_ls_number_parameters 793 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0708 _refine_ls_R_factor_gt 0.0484 _refine_ls_wR_factor_ref 0.1521 _refine_ls_wR_factor_gt 0.1449 _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_restrained_S_all 1.078 _refine_ls_shift/su_max 0.000 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Re1 Re 0.05517(3) 0.07398(3) 0.042258(19) 0.02298(12) Uani 1 1 d . . . Re2 Re 0.07786(3) -0.11766(3) 0.046953(19) 0.02352(12) Uani 1 1 d . . . Re3 Re -0.11376(3) -0.01441(3) 0.063468(19) 0.02320(12) Uani 1 1 d . . . S1 S 0.0182(2) -0.0536(2) 0.14182(12) 0.0297(6) Uani 1 1 d . . . S2 S -0.1270(2) 0.1633(2) 0.05479(13) 0.0300(6) Uani 1 1 d . . . S3 S 0.0845(2) 0.1911(2) -0.06302(13) 0.0309(6) Uani 1 1 d . . . S4 S 0.2291(2) -0.0277(2) 0.02379(14) 0.0311(6) Uani 1 1 d . . . Cl1 Cl -0.2650(2) -0.0313(3) 0.14596(14) 0.0430(7) Uani 1 1 d . . . Cl2 Cl 0.1781(2) -0.2739(2) 0.10829(15) 0.0444(8) Uani 1 1 d . . . Cl3 Cl 0.1279(2) 0.1744(3) 0.09451(15) 0.0407(7) Uani 1 1 d . . . S1A S 0.2624(2) 1.0044(2) 0.22784(14) 0.0334(6) Uani 1 1 d . . . S2A S 0.4926(2) 0.9485(2) 0.25238(14) 0.0316(6) Uani 1 1 d . . . S3A S 0.18826(19) 0.9430(2) 0.37884(13) 0.0281(6) Uani 1 1 d . . . S4A S 0.41828(19) 0.8849(2) 0.41045(13) 0.0268(6) Uani 1 1 d . . . S5A S 0.11094(19) 0.8936(2) 0.52394(13) 0.0287(6) Uani 1 1 d . . . S6A S 0.34106(19) 0.8350(2) 0.55641(13) 0.0271(6) Uani 1 1 d . . . S7A S 0.0275(2) 0.8406(3) 0.67558(15) 0.0369(7) Uani 1 1 d . . . S8A S 0.2514(2) 0.7837(3) 0.71139(14) 0.0373(7) Uani 1 1 d . . . C1A C 0.3588(9) 1.0145(10) 0.1604(5) 0.038(3) Uani 1 1 d . . . H1A H 0.3389 1.0371 0.1182 0.046 Uiso 1 1 calc R . . C2A C 0.4612(9) 0.9885(11) 0.1725(6) 0.041(3) Uani 1 1 d . . . H2A H 0.5160 0.9917 0.1385 0.049 Uiso 1 1 calc R . . C3A C 0.3580(7) 0.9573(8) 0.2857(5) 0.024(2) Uani 1 1 d . . . C4A C 0.3269(7) 0.9314(8) 0.3505(5) 0.026(2) Uani 1 1 d . . . C5A C 0.2129(8) 0.9035(8) 0.4603(5) 0.025(2) Uani 1 1 d . . . C6A C 0.3173(8) 0.8757(8) 0.4745(5) 0.025(2) Uani 1 1 d . . . C7A C 0.2015(7) 0.8487(8) 0.5851(5) 0.021(2) Uani 1 1 d . . . C8A C 0.1656(8) 0.8282(8) 0.6494(5) 0.025(2) Uani 1 1 d . . . C9A C 0.0461(11) 0.8129(12) 0.7574(6) 0.051(4) Uani 1 1 d . . . H9A H -0.0123 0.8166 0.7888 0.061 Uiso 1 1 calc R . . C10A C 0.1484(11) 0.7858(12) 0.7735(7) 0.052(4) Uani 1 1 d . . . H10A H 0.1634 0.7687 0.8167 0.063 Uiso 1 1 calc R . . S1B S 0.2396(2) 0.7242(2) 0.29696(14) 0.0337(6) Uani 1 1 d . . . S2B S 0.4649(2) 0.6671(2) 0.33117(14) 0.0343(7) Uani 1 1 d . . . S3B S 0.15287(19) 0.6679(2) 0.44983(13) 0.0271(6) Uani 1 1 d . . . S4B S 0.38146(18) 0.6085(2) 0.48461(13) 0.0271(6) Uani 1 1 d . . . S5B S 0.07102(19) 0.6210(2) 0.59441(13) 0.0295(6) Uani 1 1 d . . . S6B S 0.29934(19) 0.5608(2) 0.62977(13) 0.0301(6) Uani 1 1 d . . . S7B S -0.0163(2) 0.5641(3) 0.74524(15) 0.0405(7) Uani 1 1 d . . . S8B S 0.2065(2) 0.5042(3) 0.78369(15) 0.0415(7) Uani 1 1 d . . . C1B C 0.3421(10) 0.7357(10) 0.2335(6) 0.041(3) Uani 1 1 d . . . H1B H 0.3260 0.7591 0.1904 0.049 Uiso 1 1 calc R . . C2B C 0.4449(11) 0.7097(11) 0.2484(6) 0.047(3) Uani 1 1 d . . . H2B H 0.5028 0.7142 0.2163 0.056 Uiso 1 1 calc R . . C3B C 0.3280(8) 0.6796(8) 0.3587(5) 0.025(2) Uani 1 1 d . . . C4B C 0.2916(8) 0.6565(8) 0.4231(5) 0.026(2) Uani 1 1 d . . . C5B C 0.1748(8) 0.6282(8) 0.5315(5) 0.024(2) Uani 1 1 d . . . C6B C 0.2775(7) 0.6000(8) 0.5471(5) 0.024(2) Uani 1 1 d . . . C7B C 0.1599(7) 0.5738(8) 0.6572(5) 0.026(2) Uani 1 1 d . . . C8B C 0.1229(8) 0.5511(8) 0.7197(5) 0.027(2) Uani 1 1 d . . . C9B C 0.0026(11) 0.5066(14) 0.8257(6) 0.061(4) Uani 1 1 d . . . H9B H -0.0565 0.4940 0.8561 0.073 Uiso 1 1 calc R . . C10B C 0.1004(11) 0.4808(14) 0.8437(6) 0.061(4) Uani 1 1 d . . . H10B H 0.1129 0.4510 0.8870 0.074 Uiso 1 1 calc R . . S1C S 0.2891(2) 0.5042(2) 0.21943(14) 0.0339(7) Uani 1 1 d . . . S2C S 0.5142(2) 0.4400(3) 0.25319(15) 0.0363(7) Uani 1 1 d . . . S3C S 0.20111(19) 0.4475(2) 0.37119(13) 0.0267(6) Uani 1 1 d . . . S4C S 0.42924(18) 0.3855(2) 0.40728(13) 0.0274(6) Uani 1 1 d . . . S5C S 0.11771(19) 0.3941(2) 0.51551(12) 0.0269(6) Uani 1 1 d . . . S6C S 0.34550(19) 0.3326(2) 0.55167(13) 0.0278(6) Uani 1 1 d . . . S7C S 0.0299(2) 0.3446(2) 0.66694(14) 0.0346(7) Uani 1 1 d . . . S8C S 0.2527(2) 0.2831(2) 0.70457(14) 0.0344(7) Uani 1 1 d . . . C1C C 0.3914(10) 0.5197(11) 0.1562(6) 0.047(3) Uani 1 1 d . . . H1C H 0.3756 0.5463 0.1132 0.056 Uiso 1 1 calc R . . C2C C 0.4928(10) 0.4923(11) 0.1711(6) 0.043(3) Uani 1 1 d . . . H2C H 0.5505 0.5005 0.1391 0.052 Uiso 1 1 calc R . . C3C C 0.3769(7) 0.4549(8) 0.2813(5) 0.021(2) Uani 1 1 d . . . C4C C 0.3403(8) 0.4322(8) 0.3453(5) 0.026(2) Uani 1 1 d . . . C5C C 0.2224(7) 0.4047(8) 0.4529(5) 0.023(2) Uani 1 1 d . . . C6C C 0.3250(7) 0.3756(8) 0.4695(5) 0.023(2) Uani 1 1 d . . . C7C C 0.2061(7) 0.3495(8) 0.5781(5) 0.021(2) Uani 1 1 d . . . C8C C 0.1681(8) 0.3297(8) 0.6419(5) 0.026(2) Uani 1 1 d . . . C9C C 0.0463(10) 0.3014(10) 0.7494(6) 0.045(3) Uani 1 1 d . . . H9C H -0.0128 0.2981 0.7806 0.054 Uiso 1 1 calc R . . C10C C 0.1485(10) 0.2727(10) 0.7661(6) 0.038(3) Uani 1 1 d . . . H10C H 0.1625 0.2482 0.8095 0.046 Uiso 1 1 calc R . . S1D S 0.3279(3) 0.2822(3) 0.14687(16) 0.0468(8) Uani 1 1 d . . . S2D S 0.5536(3) 0.2114(3) 0.17890(17) 0.0467(8) Uani 1 1 d . . . S3D S 0.2418(2) 0.2258(2) 0.29863(13) 0.0313(6) Uani 1 1 d . . . S4D S 0.4702(2) 0.1617(2) 0.33361(13) 0.0315(6) Uani 1 1 d . . . S5D S 0.15963(19) 0.1708(2) 0.44318(13) 0.0278(6) Uani 1 1 d . . . S6D S 0.38783(19) 0.1090(2) 0.47841(13) 0.0272(6) Uani 1 1 d . . . S7D S 0.0724(2) 0.1194(2) 0.59428(14) 0.0324(6) Uani 1 1 d . . . S8D S 0.2951(2) 0.0590(2) 0.63235(14) 0.0350(7) Uani 1 1 d . . . C1D C 0.4281(14) 0.2790(13) 0.0833(7) 0.062(4) Uani 1 1 d . . . H1D H 0.4113 0.2994 0.0404 0.074 Uiso 1 1 calc R . . C2D C 0.5288(13) 0.2468(14) 0.0975(6) 0.062(4) Uani 1 1 d . . . H2D H 0.5852 0.2430 0.0649 0.075 Uiso 1 1 calc R . . C3D C 0.4162(9) 0.2330(9) 0.2079(5) 0.033(3) Uani 1 1 d . . . C4D C 0.3803(8) 0.2090(9) 0.2728(5) 0.028(2) Uani 1 1 d . . . C5D C 0.2640(8) 0.1816(9) 0.3802(5) 0.027(2) Uani 1 1 d . . . C6D C 0.3668(8) 0.1511(9) 0.3965(5) 0.026(2) Uani 1 1 d . . . C7D C 0.2485(8) 0.1254(8) 0.5056(5) 0.025(2) Uani 1 1 d . . . C8D C 0.2106(8) 0.1046(8) 0.5699(5) 0.026(2) Uani 1 1 d . . . C9D C 0.0894(10) 0.0789(10) 0.6774(6) 0.040(3) Uani 1 1 d . . . H9D H 0.0303 0.0766 0.7087 0.048 Uiso 1 1 calc R . . C10D C 0.1895(10) 0.0517(10) 0.6940(6) 0.042(3) Uani 1 1 d . . . H10D H 0.2031 0.0293 0.7375 0.050 Uiso 1 1 calc R . . Cl4 Cl 0.1424(4) 0.4395(4) 0.0232(2) 0.0833(13) Uani 1 1 d . . . Cl5 Cl 0.2840(6) 0.5778(6) -0.0492(5) 0.176(4) Uani 1 1 d . . . C1 C 0.1588(16) 0.5670(14) -0.0085(10) 0.082(6) Uani 1 1 d . . . H1E H 0.1039 0.6018 -0.0379 0.099 Uiso 1 1 calc R . . H1F H 0.1488 0.5997 0.0267 0.099 Uiso 1 1 calc R . . Cl6 Cl 0.3438(5) 0.3017(5) -0.1030(4) 0.130(3) Uani 1 1 d . . . Cl7 Cl 0.5027(5) 0.1426(7) -0.0403(4) 0.164(4) Uani 1 1 d . . . C2 C 0.3692(14) 0.1826(13) -0.0520(9) 0.073(5) Uani 1 1 d . . . H2E H 0.3279 0.1821 -0.0103 0.088 Uiso 1 1 calc R . . H2F H 0.3445 0.1352 -0.0699 0.088 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 0.0220(2) 0.0297(3) 0.0174(2) -0.00565(17) -0.00379(15) -0.00418(16) Re2 0.0217(2) 0.0279(3) 0.0184(2) -0.00296(17) -0.00526(15) -0.00018(16) Re3 0.0200(2) 0.0314(3) 0.0173(2) -0.00559(17) -0.00101(14) -0.00353(16) S1 0.0334(13) 0.0396(17) 0.0153(13) -0.0051(11) -0.0046(10) -0.0058(11) S2 0.0283(13) 0.0380(17) 0.0238(14) -0.0139(12) -0.0016(10) 0.0020(11) S3 0.0340(14) 0.0341(17) 0.0227(14) 0.0012(12) -0.0030(11) -0.0135(11) S4 0.0214(12) 0.0419(18) 0.0296(15) -0.0086(12) -0.0068(10) -0.0021(11) Cl1 0.0289(13) 0.067(2) 0.0307(15) -0.0130(14) 0.0061(11) -0.0091(13) Cl2 0.0481(17) 0.0362(18) 0.0400(17) 0.0018(13) -0.0189(13) 0.0073(13) Cl3 0.0452(16) 0.049(2) 0.0364(16) -0.0178(14) -0.0072(12) -0.0161(13) S1A 0.0283(13) 0.0448(19) 0.0261(14) -0.0062(13) -0.0080(11) -0.0038(12) S2A 0.0240(12) 0.0401(18) 0.0302(15) -0.0089(13) -0.0011(10) -0.0053(11) S3A 0.0202(12) 0.0373(17) 0.0247(14) -0.0042(11) -0.0053(10) -0.0028(10) S4A 0.0189(11) 0.0358(16) 0.0229(13) -0.0046(11) -0.0031(9) -0.0018(10) S5A 0.0183(11) 0.0390(17) 0.0276(14) -0.0075(12) -0.0034(10) -0.0025(10) S6A 0.0192(11) 0.0363(16) 0.0247(14) -0.0060(11) -0.0051(9) -0.0024(10) S7A 0.0248(13) 0.0451(19) 0.0384(17) -0.0123(14) 0.0057(11) -0.0045(12) S8A 0.0353(15) 0.048(2) 0.0269(15) -0.0060(13) -0.0081(11) -0.0040(13) C1A 0.042(7) 0.054(9) 0.019(6) -0.002(5) -0.007(5) -0.017(6) C2A 0.039(6) 0.063(9) 0.025(6) -0.018(6) 0.001(5) -0.012(6) C3A 0.024(5) 0.023(6) 0.027(6) -0.012(4) -0.003(4) -0.002(4) C4A 0.021(5) 0.031(6) 0.027(6) -0.010(5) -0.003(4) -0.001(4) C5A 0.026(5) 0.023(6) 0.023(5) 0.001(4) -0.005(4) -0.005(4) C6A 0.023(5) 0.026(6) 0.024(6) -0.007(4) -0.002(4) -0.002(4) C7A 0.021(5) 0.022(6) 0.022(5) -0.008(4) -0.002(4) -0.001(4) C8A 0.026(5) 0.024(6) 0.026(6) -0.008(4) -0.003(4) -0.004(4) C9A 0.055(8) 0.066(10) 0.025(7) -0.012(6) 0.017(6) -0.007(7) C10A 0.059(9) 0.067(11) 0.030(7) -0.010(7) -0.003(6) -0.016(7) S1B 0.0336(14) 0.0414(18) 0.0270(15) -0.0052(13) -0.0077(11) -0.0101(12) S2B 0.0266(13) 0.0446(19) 0.0331(16) -0.0146(13) 0.0034(11) -0.0074(12) S3B 0.0203(12) 0.0366(17) 0.0240(14) -0.0070(11) -0.0035(10) -0.0039(10) S4B 0.0182(11) 0.0355(16) 0.0266(14) -0.0079(12) -0.0017(10) -0.0023(10) S5B 0.0187(11) 0.0408(17) 0.0257(14) -0.0046(12) -0.0013(10) -0.0037(10) S6B 0.0196(12) 0.0430(18) 0.0237(14) -0.0015(12) -0.0050(10) -0.0036(11) S7B 0.0283(14) 0.055(2) 0.0359(17) -0.0128(15) 0.0054(12) -0.0060(13) S8B 0.0405(16) 0.054(2) 0.0281(16) -0.0038(14) -0.0077(12) -0.0101(14) C1B 0.053(7) 0.049(9) 0.023(6) -0.008(5) 0.004(5) -0.020(6) C2B 0.052(8) 0.062(10) 0.031(7) -0.018(6) 0.008(6) -0.018(7) C3B 0.028(5) 0.022(6) 0.030(6) -0.011(5) -0.006(4) -0.004(4) C4B 0.023(5) 0.028(6) 0.027(6) -0.010(5) -0.003(4) 0.001(4) C5B 0.029(5) 0.019(6) 0.024(5) -0.003(4) -0.004(4) -0.008(4) C6B 0.022(5) 0.025(6) 0.026(5) -0.010(4) -0.002(4) -0.001(4) C7B 0.019(5) 0.025(6) 0.034(6) -0.010(5) -0.007(4) -0.001(4) C8B 0.033(5) 0.027(6) 0.025(6) -0.009(5) 0.002(4) -0.012(4) C9B 0.054(8) 0.107(14) 0.027(7) -0.027(8) 0.020(6) -0.028(8) C10B 0.058(9) 0.102(14) 0.022(7) 0.000(7) -0.002(6) -0.032(8) S1C 0.0321(14) 0.0428(19) 0.0250(14) -0.0049(12) -0.0067(11) -0.0051(12) S2C 0.0242(13) 0.048(2) 0.0350(16) -0.0114(14) 0.0024(11) -0.0058(12) S3C 0.0202(12) 0.0354(16) 0.0224(13) -0.0048(11) -0.0049(9) -0.0016(10) S4C 0.0170(11) 0.0388(17) 0.0238(13) -0.0058(12) -0.0009(9) -0.0028(10) S5C 0.0187(11) 0.0382(17) 0.0223(13) -0.0062(11) -0.0014(9) -0.0041(10) S6C 0.0192(11) 0.0376(17) 0.0239(14) -0.0040(11) -0.0038(10) -0.0032(10) S7C 0.0252(13) 0.0425(19) 0.0350(16) -0.0119(13) 0.0036(11) -0.0052(11) S8C 0.0341(14) 0.0405(18) 0.0258(15) -0.0026(12) -0.0067(11) -0.0057(12) C1C 0.049(7) 0.060(9) 0.023(6) 0.001(6) 0.002(5) -0.012(6) C2C 0.044(7) 0.058(9) 0.023(6) -0.008(6) 0.011(5) -0.011(6) C3C 0.018(4) 0.022(6) 0.021(5) -0.005(4) 0.002(4) -0.002(4) C4C 0.024(5) 0.026(6) 0.029(6) -0.005(5) -0.004(4) -0.002(4) C5C 0.019(5) 0.027(6) 0.022(5) -0.003(4) -0.003(4) -0.007(4) C6C 0.023(5) 0.024(6) 0.021(5) -0.008(4) -0.001(4) -0.001(4) C7C 0.020(4) 0.022(6) 0.020(5) -0.007(4) 0.000(4) -0.002(4) C8C 0.023(5) 0.023(6) 0.030(6) -0.001(5) -0.005(4) -0.004(4) C9C 0.054(8) 0.041(8) 0.034(7) -0.008(6) 0.017(6) -0.012(6) C10C 0.055(7) 0.033(7) 0.025(6) -0.006(5) -0.005(5) -0.006(5) S1D 0.058(2) 0.052(2) 0.0333(17) -0.0088(15) -0.0165(14) -0.0094(16) S2D 0.0410(17) 0.065(2) 0.0397(18) -0.0216(17) 0.0080(13) -0.0178(15) S3D 0.0231(12) 0.0423(18) 0.0279(15) -0.0090(12) -0.0063(10) -0.0012(11) S4D 0.0208(12) 0.0448(18) 0.0280(15) -0.0101(13) -0.0018(10) -0.0026(11) S5D 0.0187(11) 0.0365(17) 0.0271(14) -0.0073(12) -0.0037(10) -0.0021(10) S6D 0.0197(12) 0.0343(16) 0.0268(14) -0.0068(11) -0.0051(10) -0.0026(10) S7D 0.0241(12) 0.0396(18) 0.0340(16) -0.0129(13) 0.0020(11) -0.0054(11) S8D 0.0344(14) 0.0375(18) 0.0319(16) -0.0046(13) -0.0123(12) -0.0034(12) C1D 0.089(12) 0.074(12) 0.024(7) -0.010(7) -0.007(7) -0.022(9) C2D 0.079(11) 0.094(13) 0.022(7) -0.024(7) 0.011(7) -0.034(9) C3D 0.041(6) 0.035(7) 0.026(6) -0.010(5) 0.000(5) -0.016(5) C4D 0.026(5) 0.032(7) 0.027(6) -0.013(5) -0.002(4) -0.003(4) C5D 0.020(5) 0.031(7) 0.031(6) -0.006(5) -0.004(4) -0.009(4) C6D 0.023(5) 0.030(6) 0.025(6) -0.008(5) -0.002(4) -0.005(4) C7D 0.026(5) 0.020(6) 0.029(6) -0.008(4) -0.004(4) -0.003(4) C8D 0.030(5) 0.018(6) 0.030(6) -0.005(4) -0.006(4) -0.006(4) C9D 0.053(7) 0.041(8) 0.028(6) -0.013(5) 0.008(5) -0.016(6) C10D 0.059(8) 0.039(8) 0.028(7) -0.009(6) 0.000(6) -0.012(6) Cl4 0.111(4) 0.076(3) 0.058(3) -0.010(2) -0.004(2) -0.019(3) Cl5 0.146(6) 0.113(6) 0.268(11) -0.093(7) 0.123(7) -0.060(5) C1 0.113(15) 0.051(11) 0.089(14) -0.023(10) 0.006(11) -0.030(10) Cl6 0.103(4) 0.088(4) 0.146(6) 0.024(4) 0.024(4) -0.003(3) Cl7 0.103(4) 0.241(9) 0.185(7) -0.159(7) -0.082(5) 0.083(5) C2 0.082(12) 0.063(12) 0.079(13) -0.017(10) -0.008(9) -0.022(9) _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 Cl3 2.401(3) . ? Re1 S2 2.412(3) . ? Re1 S4 2.417(3) . ? Re1 S3 2.418(3) . ? Re1 S1 2.421(3) . ? Re1 Re3 2.5970(6) . ? Re1 Re3 2.5977(6) 2 ? Re1 Re2 2.5994(7) . ? Re1 Re2 2.6032(6) 2 ? Re2 S4 2.411(3) . ? Re2 S2 2.413(3) 2 ? Re2 S3 2.413(3) 2 ? Re2 S1 2.418(3) . ? Re2 Cl2 2.421(3) . ? Re2 Re3 2.5956(6) . ? Re2 Re1 2.6032(6) 2 ? Re2 Re3 2.6067(7) 2 ? Re3 S2 2.401(3) . ? Re3 S3 2.415(3) 2 ? Re3 Cl1 2.416(3) . ? Re3 S4 2.418(3) 2 ? Re3 S1 2.424(3) . ? Re3 Re1 2.5977(6) 2 ? Re3 Re2 2.6067(7) 2 ? S2 Re2 2.413(3) 2 ? S3 Re2 2.413(3) 2 ? S3 Re3 2.415(3) 2 ? S4 Re3 2.419(3) 2 ? S1A C1A 1.748(12) . ? S1A C3A 1.764(10) . ? S2A C2A 1.731(12) . ? S2A C3A 1.746(10) . ? S3A C5A 1.738(10) . ? S3A C4A 1.764(10) . ? S4A C6A 1.735(10) . ? S4A C4A 1.759(10) . ? S5A C5A 1.737(10) . ? S5A C7A 1.769(10) . ? S6A C6A 1.745(10) . ? S6A C7A 1.777(9) . ? S7A C9A 1.735(13) . ? S7A C8A 1.748(10) . ? S8A C10A 1.730(14) . ? S8A C8A 1.741(10) . ? C1A C2A 1.319(16) . ? C1A H1A 0.9300 . ? C2A H2A 0.9300 . ? C3A C4A 1.359(14) . ? C5A C6A 1.357(13) . ? C7A C8A 1.362(14) . ? C9A C10A 1.344(19) . ? C9A H9A 0.9300 . ? C10A H10A 0.9300 . ? S1B C1B 1.739(12) . ? S1B C3B 1.761(10) . ? S2B C3B 1.741(10) . ? S2B C2B 1.753(13) . ? S3B C5B 1.735(10) . ? S3B C4B 1.759(10) . ? S4B C6B 1.736(10) . ? S4B C4B 1.770(10) . ? S5B C5B 1.741(10) . ? S5B C7B 1.781(10) . ? S6B C6B 1.755(11) . ? S6B C7B 1.770(10) . ? S7B C9B 1.721(15) . ? S7B C8B 1.759(10) . ? S8B C10B 1.736(13) . ? S8B C8B 1.757(11) . ? C1B C2B 1.342(17) . ? C1B H1B 0.9300 . ? C2B H2B 0.9300 . ? C3B C4B 1.364(15) . ? C5B C6B 1.345(13) . ? C7B C8B 1.330(15) . ? C9B C10B 1.304(19) . ? C9B H9B 0.9300 . ? C10B H10B 0.9300 . ? S1C C1C 1.736(12) . ? S1C C3C 1.759(10) . ? S2C C3C 1.749(9) . ? S2C C2C 1.751(12) . ? S3C C5C 1.735(10) . ? S3C C4C 1.760(10) . ? S4C C6C 1.736(10) . ? S4C C4C 1.769(10) . ? S5C C5C 1.745(10) . ? S5C C7C 1.774(10) . ? S6C C6C 1.741(10) . ? S6C C7C 1.766(9) . ? S7C C9C 1.735(13) . ? S7C C8C 1.745(10) . ? S8C C10C 1.726(12) . ? S8C C8C 1.745(10) . ? C1C C2C 1.324(17) . ? C1C H1C 0.9300 . ? C2C H2C 0.9300 . ? C3C C4C 1.357(14) . ? C5C C6C 1.351(13) . ? C7C C8C 1.356(14) . ? C9C C10C 1.348(17) . ? C9C H9C 0.9300 . ? C10C H10C 0.9300 . ? S1D C1D 1.730(15) . ? S1D C3D 1.751(12) . ? S2D C2D 1.741(14) . ? S2D C3D 1.758(11) . ? S3D C5D 1.735(11) . ? S3D C4D 1.753(10) . ? S4D C6D 1.737(10) . ? S4D C4D 1.758(11) . ? S5D C5D 1.747(10) . ? S5D C7D 1.775(10) . ? S6D C6D 1.737(11) . ? S6D C7D 1.768(10) . ? S7D C8D 1.742(10) . ? S7D C9D 1.751(12) . ? S8D C8D 1.739(11) . ? S8D C10D 1.740(12) . ? C1D C2D 1.32(2) . ? C1D H1D 0.9300 . ? C2D H2D 0.9300 . ? C3D C4D 1.374(15) . ? C5D C6D 1.353(14) . ? C7D C8D 1.368(15) . ? C9D C10D 1.320(17) . ? C9D H9D 0.9300 . ? C10D H10D 0.9300 . ? Cl4 C1 1.756(18) . ? Cl5 C1 1.709(19) . ? C1 H1E 0.9700 . ? C1 H1F 0.9700 . ? Cl6 C2 1.710(18) . ? Cl7 C2 1.706(17) . ? C2 H2E 0.9700 . ? C2 H2F 0.9700 . ? 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 Cl3 Re1 S2 93.37(10) . . ? Cl3 Re1 S4 93.33(10) . . ? S2 Re1 S4 173.30(10) . . ? Cl3 Re1 S3 91.47(10) . . ? S2 Re1 S3 89.93(10) . . ? S4 Re1 S3 90.03(10) . . ? Cl3 Re1 S1 94.57(10) . . ? S2 Re1 S1 89.72(9) . . ? S4 Re1 S1 89.61(10) . . ? S3 Re1 S1 173.96(10) . . ? Cl3 Re1 Re3 136.10(7) . . ? S2 Re1 Re3 57.14(7) . . ? S4 Re1 Re3 117.21(8) . . ? S3 Re1 Re3 117.43(7) . . ? S1 Re1 Re3 57.64(6) . . ? Cl3 Re1 Re3 133.88(7) . 2 ? S2 Re1 Re3 117.19(7) . 2 ? S4 Re1 Re3 57.53(7) . 2 ? S3 Re1 Re3 57.43(8) . 2 ? S1 Re1 Re3 117.64(7) . 2 ? Re3 Re1 Re3 90.00(2) . 2 ? Cl3 Re1 Re2 136.13(8) . . ? S2 Re1 Re2 117.04(8) . . ? S4 Re1 Re2 57.31(7) . . ? S3 Re1 Re2 117.60(8) . . ? S1 Re1 Re2 57.46(7) . . ? Re3 Re1 Re2 59.935(18) . . ? Re3 Re1 Re2 60.209(19) 2 . ? Cl3 Re1 Re2 133.69(8) . 2 ? S2 Re1 Re2 57.37(6) . 2 ? S4 Re1 Re2 117.37(7) . 2 ? S3 Re1 Re2 57.29(6) . 2 ? S1 Re1 Re2 117.78(6) . 2 ? Re3 Re1 Re2 60.168(17) . 2 ? Re3 Re1 Re2 59.876(16) 2 2 ? Re2 Re1 Re2 90.17(2) . 2 ? S4 Re2 S2 89.35(10) . 2 ? S4 Re2 S3 173.72(10) . 2 ? S2 Re2 S3 90.03(10) 2 2 ? S4 Re2 S1 89.83(10) . . ? S2 Re2 S1 173.45(9) 2 . ? S3 Re2 S1 90.07(10) 2 . ? S4 Re2 Cl2 94.05(10) . . ? S2 Re2 Cl2 93.23(11) 2 . ? S3 Re2 Cl2 92.23(11) 2 . ? S1 Re2 Cl2 93.30(10) . . ? S4 Re2 Re3 117.49(7) . . ? S2 Re2 Re3 117.23(6) 2 . ? S3 Re2 Re3 57.52(7) 2 . ? S1 Re2 Re3 57.70(6) . . ? Cl2 Re2 Re3 134.61(8) . . ? S4 Re2 Re1 57.54(7) . . ? S2 Re2 Re1 116.82(8) 2 . ? S3 Re2 Re1 117.47(8) 2 . ? S1 Re2 Re1 57.57(7) . . ? Cl2 Re2 Re1 135.94(8) . . ? Re3 Re2 Re1 59.988(18) . . ? S4 Re2 Re1 117.24(7) . 2 ? S2 Re2 Re1 57.32(6) 2 2 ? S3 Re2 Re1 57.50(6) 2 2 ? S1 Re2 Re1 117.62(6) . 2 ? Cl2 Re2 Re1 134.23(8) . 2 ? Re3 Re2 Re1 59.957(17) . 2 ? Re1 Re2 Re1 89.83(2) . 2 ? S4 Re2 Re3 57.47(7) . 2 ? S2 Re2 Re3 56.99(7) 2 2 ? S3 Re2 Re3 117.26(7) 2 2 ? S1 Re2 Re3 117.41(7) . 2 ? Cl2 Re2 Re3 135.55(8) . 2 ? Re3 Re2 Re3 89.83(2) . 2 ? Re1 Re2 Re3 59.865(18) . 2 ? Re1 Re2 Re3 59.797(17) 2 2 ? S2 Re3 S3 173.81(9) . 2 ? S2 Re3 Cl1 92.62(11) . . ? S3 Re3 Cl1 93.57(11) 2 . ? S2 Re3 S4 89.46(10) . 2 ? S3 Re3 S4 90.08(10) 2 2 ? Cl1 Re3 S4 92.61(10) . 2 ? S2 Re3 S1 89.91(10) . . ? S3 Re3 S1 89.89(10) 2 . ? Cl1 Re3 S1 93.63(9) . . ? S4 Re3 S1 173.75(9) 2 . ? S2 Re3 Re2 117.59(6) . . ? S3 Re3 Re2 57.44(6) 2 . ? Cl1 Re3 Re2 135.63(8) . . ? S4 Re3 Re2 117.60(7) 2 . ? S1 Re3 Re2 57.48(7) . . ? S2 Re3 Re1 57.54(6) . . ? S3 Re3 Re1 117.48(6) 2 . ? Cl1 Re3 Re1 135.09(8) . . ? S4 Re3 Re1 117.20(7) 2 . ? S1 Re3 Re1 57.54(7) . . ? Re2 Re3 Re1 60.078(17) . . ? S2 Re3 Re1 117.33(7) . 2 ? S3 Re3 Re1 57.55(7) 2 2 ? Cl1 Re3 Re1 134.90(8) . 2 ? S4 Re3 Re1 57.47(7) 2 2 ? S1 Re3 Re1 117.61(7) . 2 ? Re2 Re3 Re1 60.167(18) . 2 ? Re1 Re3 Re1 90.00(2) . 2 ? S2 Re3 Re2 57.43(6) . 2 ? S3 Re3 Re2 117.45(7) 2 2 ? Cl1 Re3 Re2 134.20(8) . 2 ? S4 Re3 Re2 57.19(7) 2 2 ? S1 Re3 Re2 117.55(7) . 2 ? Re2 Re3 Re2 90.17(2) . 2 ? Re1 Re3 Re2 60.035(18) . 2 ? Re1 Re3 Re2 59.926(17) 2 2 ? Re2 S1 Re1 64.97(7) . . ? Re2 S1 Re3 64.82(7) . . ? Re1 S1 Re3 64.82(7) . . ? Re3 S2 Re1 65.32(7) . . ? Re3 S2 Re2 65.58(7) . 2 ? Re1 S2 Re2 65.31(7) . 2 ? Re2 S3 Re3 65.05(7) 2 2 ? Re2 S3 Re1 65.21(7) 2 . ? Re3 S3 Re1 65.02(7) 2 . ? Re2 S4 Re1 65.15(6) . . ? Re2 S4 Re3 65.34(7) . 2 ? Re1 S4 Re3 64.99(6) . 2 ? C1A S1A C3A 94.9(5) . . ? C2A S2A C3A 94.7(5) . . ? C5A S3A C4A 93.7(5) . . ? C6A S4A C4A 94.0(5) . . ? C5A S5A C7A 94.2(5) . . ? C6A S6A C7A 94.2(5) . . ? C9A S7A C8A 94.8(6) . . ? C10A S8A C8A 94.8(6) . . ? C2A C1A S1A 116.7(9) . . ? C2A C1A H1A 121.7 . . ? S1A C1A H1A 121.7 . . ? C1A C2A S2A 119.2(9) . . ? C1A C2A H2A 120.4 . . ? S2A C2A H2A 120.4 . . ? C4A C3A S2A 124.1(8) . . ? C4A C3A S1A 121.5(7) . . ? S2A C3A S1A 114.4(6) . . ? C3A C4A S4A 123.6(7) . . ? C3A C4A S3A 120.3(7) . . ? S4A C4A S3A 116.1(6) . . ? C6A C5A S5A 118.5(8) . . ? C6A C5A S3A 118.0(8) . . ? S5A C5A S3A 123.4(6) . . ? C5A C6A S4A 118.1(8) . . ? C5A C6A S6A 117.7(8) . . ? S4A C6A S6A 124.3(6) . . ? C8A C7A S5A 121.7(7) . . ? C8A C7A S6A 122.9(7) . . ? S5A C7A S6A 115.4(6) . . ? C7A C8A S8A 123.5(8) . . ? C7A C8A S7A 121.5(7) . . ? S8A C8A S7A 115.0(6) . . ? C10A C9A S7A 117.2(10) . . ? C10A C9A H9A 121.4 . . ? S7A C9A H9A 121.4 . . ? C9A C10A S8A 117.8(10) . . ? C9A C10A H10A 121.1 . . ? S8A C10A H10A 121.1 . . ? C1B S1B C3B 94.9(6) . . ? C3B S2B C2B 95.5(6) . . ? C5B S3B C4B 93.7(5) . . ? C6B S4B C4B 93.4(5) . . ? C5B S5B C7B 94.4(5) . . ? C6B S6B C7B 94.3(5) . . ? C9B S7B C8B 94.0(6) . . ? C10B S8B C8B 94.5(6) . . ? C2B C1B S1B 118.1(10) . . ? C2B C1B H1B 120.9 . . ? S1B C1B H1B 120.9 . . ? C1B C2B S2B 116.7(9) . . ? C1B C2B H2B 121.6 . . ? S2B C2B H2B 121.6 . . ? C4B C3B S2B 122.8(8) . . ? C4B C3B S1B 122.4(8) . . ? S2B C3B S1B 114.8(6) . . ? C3B C4B S3B 122.0(8) . . ? C3B C4B S4B 121.9(7) . . ? S3B C4B S4B 116.1(6) . . ? C6B C5B S3B 118.2(8) . . ? C6B C5B S5B 118.2(8) . . ? S3B C5B S5B 123.5(6) . . ? C5B C6B S4B 118.5(8) . . ? C5B C6B S6B 118.1(8) . . ? S4B C6B S6B 123.4(6) . . ? C8B C7B S6B 123.2(8) . . ? C8B C7B S5B 121.8(8) . . ? S6B C7B S5B 115.0(6) . . ? C7B C8B S8B 123.9(8) . . ? C7B C8B S7B 122.0(8) . . ? S8B C8B S7B 114.1(6) . . ? C10B C9B S7B 119.6(10) . . ? C10B C9B H9B 120.2 . . ? S7B C9B H9B 120.2 . . ? C9B C10B S8B 117.3(11) . . ? C9B C10B H10B 121.3 . . ? S8B C10B H10B 121.3 . . ? C1C S1C C3C 95.2(5) . . ? C3C S2C C2C 95.0(5) . . ? C5C S3C C4C 93.4(5) . . ? C6C S4C C4C 93.7(5) . . ? C5C S5C C7C 94.1(4) . . ? C6C S6C C7C 94.1(4) . . ? C9C S7C C8C 95.0(6) . . ? C10C S8C C8C 94.9(5) . . ? C2C C1C S1C 117.8(10) . . ? C2C C1C H1C 121.1 . . ? S1C C1C H1C 121.1 . . ? C1C C2C S2C 117.6(9) . . ? C1C C2C H2C 121.2 . . ? S2C C2C H2C 121.2 . . ? C4C C3C S2C 123.2(7) . . ? C4C C3C S1C 122.4(7) . . ? S2C C3C S1C 114.3(5) . . ? C3C C4C S3C 121.6(8) . . ? C3C C4C S4C 122.2(7) . . ? S3C C4C S4C 116.3(6) . . ? C6C C5C S3C 118.9(8) . . ? C6C C5C S5C 117.7(8) . . ? S3C C5C S5C 123.4(5) . . ? C5C C6C S4C 117.8(8) . . ? C5C C6C S6C 118.5(7) . . ? S4C C6C S6C 123.7(6) . . ? C8C C7C S6C 122.8(7) . . ? C8C C7C S5C 121.7(7) . . ? S6C C7C S5C 115.5(5) . . ? C7C C8C S7C 122.0(8) . . ? C7C C8C S8C 122.8(7) . . ? S7C C8C S8C 115.1(6) . . ? C10C C9C S7C 117.0(9) . . ? C10C C9C H9C 121.5 . . ? S7C C9C H9C 121.5 . . ? C9C C10C S8C 117.9(9) . . ? C9C C10C H10C 121.0 . . ? S8C C10C H10C 121.0 . . ? C1D S1D C3D 94.9(7) . . ? C2D S2D C3D 94.4(7) . . ? C5D S3D C4D 93.0(5) . . ? C6D S4D C4D 93.5(5) . . ? C5D S5D C7D 94.2(5) . . ? C6D S6D C7D 94.3(5) . . ? C8D S7D C9D 94.3(5) . . ? C8D S8D C10D 94.4(6) . . ? C2D C1D S1D 118.1(11) . . ? C2D C1D H1D 120.9 . . ? S1D C1D H1D 120.9 . . ? C1D C2D S2D 118.0(11) . . ? C1D C2D H2D 121.0 . . ? S2D C2D H2D 121.0 . . ? C4D C3D S1D 122.5(8) . . ? C4D C3D S2D 123.0(9) . . ? S1D C3D S2D 114.4(6) . . ? C3D C4D S3D 121.0(8) . . ? C3D C4D S4D 122.0(8) . . ? S3D C4D S4D 117.1(6) . . ? C6D C5D S3D 119.0(8) . . ? C6D C5D S5D 117.7(8) . . ? S3D C5D S5D 123.3(6) . . ? C5D C6D S6D 118.4(8) . . ? C5D C6D S4D 117.4(8) . . ? S6D C6D S4D 124.1(6) . . ? C8D C7D S6D 123.0(8) . . ? C8D C7D S5D 121.7(8) . . ? S6D C7D S5D 115.3(6) . . ? C7D C8D S8D 123.0(8) . . ? C7D C8D S7D 121.3(8) . . ? S8D C8D S7D 115.7(6) . . ? C10D C9D S7D 117.4(9) . . ? C10D C9D H9D 121.3 . . ? S7D C9D H9D 121.3 . . ? C9D C10D S8D 118.2(10) . . ? C9D C10D H10D 120.9 . . ? S8D C10D H10D 120.9 . . ? Cl5 C1 Cl4 111.7(11) . . ? Cl5 C1 H1E 109.3 . . ? Cl4 C1 H1E 109.3 . . ? Cl5 C1 H1F 109.3 . . ? Cl4 C1 H1F 109.3 . . ? H1E C1 H1F 107.9 . . ? Cl7 C2 Cl6 113.1(10) . . ? Cl7 C2 H2E 109.0 . . ? Cl6 C2 H2E 109.0 . . ? Cl7 C2 H2F 109.0 . . ? Cl6 C2 H2F 109.0 . . ? H2E C2 H2F 107.8 . . ? _diffrn_measured_fraction_theta_max 0.930 _diffrn_reflns_theta_full 25.89 _diffrn_measured_fraction_theta_full 0.930 _refine_diff_density_max 4.292 _refine_diff_density_min -1.413 _refine_diff_density_rms 0.292