#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/48/2004812.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2004812 loop_ _publ_author_name 'Heath, G. A.' 'Hockless, D. C. R.' 'Yeomans, B. D.' _publ_section_title ; Two `Ruthenium-Blue' Precursors: Tri-\m-chloro-hexakis(dimethylphenylarsine)diruthenium(II) Trifluoromethanesulfonate and Tri-\m-bromo-hexakis(trimethylarsine)diruthenium(II) Trifluoromethanesulfonate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 854 _journal_page_last 858 _journal_paper_doi 10.1107/S0108270195012534 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac '[Ru2 Br3 (C3 H9 As1)6] C1 F3 S1 O3' _chemical_formula_moiety 'C19 H54 As6 Br3 F3 O3 Ru2 S ' _chemical_formula_sum 'C19 H54 As6 Br3 F3 O3 Ru2 S' _chemical_formula_weight 1311.07 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _audit_creation_method 'from TEXRAY.INF file' _cell_angle_alpha 90 _cell_angle_beta 91.14(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.670(4) _cell_length_b 14.742(4) _cell_length_c 26.253(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296.0(10) _cell_measurement_theta_max 12.8 _cell_measurement_theta_min 11.1 _cell_volume 4129(2) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1989) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1993)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'PATTY in DIRDIF92 (Beurskens et al., 1992)' _diffrn_ambient_temperature 296.0(10) _diffrn_measurement_device 'Rigaku AFC6S' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 4.89 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 6176 _diffrn_reflns_theta_max 24.99 _diffrn_reflns_theta_min 1.50 _diffrn_standards_decay_% 0.51 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 8.501 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_correction_T_min 0.85 _exptl_absorpt_correction_type 'empirical using azimuthal \y-scan data (North, Phillips & Mathews, 1968)' _exptl_absorpt_process_details psi-scan _exptl_crystal_colour orange _exptl_crystal_density_diffrn 2.109 _exptl_crystal_description block _exptl_crystal_F_000 2504.00 _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.37 _refine_diff_density_min -0.26 _refine_ls_extinction_coef 7E-9(1) _refine_ls_extinction_method 'Zachariasen type II, Gaussian isotropic' _refine_ls_goodness_of_fit_obs 1.460 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 335 _refine_ls_number_reflns 2876 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs 0.0340 _refine_ls_shift/esd_max 0.0010 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.002F~o~^2^)^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.0250 _reflns_number_observed 2876 _reflns_number_total 5749 _reflns_observed_criterion I>3\s(I) _cod_data_source_file ta1055.cif _cod_data_source_block 2 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value ' w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.002F~o~^2^)^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.002F~o~^2^)^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 4128.0(10) _cod_original_sg_symbol_H-M 'P 21/c' _cod_original_formula_sum 'C19 H54 As6 Br3 F3 O3 Ru2 S ' _cod_database_code 2004812 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y,1/2-z' ' -x, -y, -z' ' +x,1/2-y,1/2+z' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.0377(7) 0.0317(7) 0.0248(6) 0.0008(6) 0.0030(5) 0.0012(6) Ru(2) 0.0357(7) 0.0319(7) 0.0247(6) -0.0026(7) -0.0001(5) 0.0015(6) Br(1) 0.0370(9) 0.0580(10) 0.0312(8) -0.0030(8) 0.0025(7) 0.0007(8) Br(2) 0.0580(10) 0.0364(9) 0.0337(9) -0.0103(9) 0.0039(8) 0.0022(8) Br(3) 0.0471(9) 0.0420(10) 0.0338(9) 0.0082(8) -0.0003(7) 0.0004(7) As(1) 0.0600(10) 0.0500(10) 0.0322(10) 0.0149(9) 0.0009(8) 0.0065(8) As(2) 0.0630(10) 0.0401(10) 0.0336(9) -0.0042(10) -0.0023(8) -0.0020(9) As(3) 0.0490(10) 0.0630(10) 0.0460(10) -0.0049(10) 0.0161(8) 0.0025(9) As(4) 0.0560(10) 0.0410(10) 0.0306(9) -0.0074(9) 0.0031(8) 0.0037(8) As(5) 0.0520(10) 0.0420(10) 0.0357(10) 0.0062(9) 0.0039(8) -0.0038(8) As(6) 0.0432(9) 0.0450(10) 0.0386(9) -0.0031(9) -0.0085(7) 0.0002(9) S(1) 0.052(3) 0.123(5) 0.080(4) -0.013(4) 0.008(3) -0.025(4) F(1) 0.170(10) 0.096(10) 0.140(10) -0.047(10) -0.014(9) 0.005(9) F(2) 0.210(10) 0.150(10) 0.076(8) 0.060(10) 0.014(8) 0.017(9) F(3) 0.094(9) 0.140(10) 0.140(10) 0.042(9) -0.006(8) -0.014(9) O(1) 0.110(10) 0.130(10) 0.21(2) -0.060(10) 0.080(10) -0.090(10) O(2) 0.150(10) 0.24(2) 0.053(9) 0.000(10) -0.028(8) 0.040(10) O(3) 0.059(8) 0.130(10) 0.088(10) 0.006(8) 0.000(7) -0.014(8) C(1) 0.060(10) 0.10(2) 0.09(2) 0.000(10) -0.010(10) 0.050(10) C(11) 0.090(10) 0.11(2) 0.030(10) 0.060(10) -0.001(9) 0.030(10) C(12) 0.060(10) 0.13(2) 0.12(2) 0.020(10) -0.020(10) 0.050(10) C(13) 0.13(2) 0.050(10) 0.10(2) 0.050(10) -0.030(10) -0.010(10) C(21) 0.090(10) 0.070(10) 0.050(10) 0.000(10) -0.003(9) 0.000(10) C(22) 0.13(2) 0.080(10) 0.060(10) -0.050(10) 0.020(10) -0.010(10) C(23) 0.14(2) 0.060(10) 0.080(10) 0.040(10) -0.020(10) -0.030(10) C(31) 0.080(10) 0.080(10) 0.090(10) -0.010(10) 0.060(10) -0.010(10) C(32) 0.090(10) 0.080(10) 0.060(10) -0.030(10) 0.031(10) 0.010(10) C(33) 0.050(10) 0.15(2) 0.090(10) 0.000(10) 0.013(10) 0.010(10) C(41) 0.070(10) 0.070(10) 0.060(10) -0.010(10) 0.018(9) 0.010(10) C(42) 0.090(10) 0.050(10) 0.046(10) -0.020(10) 0.004(8) 0.005(9) C(43) 0.070(10) 0.080(10) 0.060(10) 0.000(10) 0.001(9) -0.010(10) C(51) 0.12(2) 0.13(2) 0.080(10) 0.080(10) -0.040(10) -0.050(10) C(52) 0.080(10) 0.060(10) 0.060(10) 0.010(10) 0.026(9) -0.006(10) C(53) 0.12(2) 0.050(10) 0.090(10) -0.010(10) 0.040(10) -0.020(10) C(61) 0.060(10) 0.11(2) 0.070(10) -0.010(10) -0.016(10) 0.010(10) C(62) 0.090(10) 0.050(10) 0.070(10) 0.020(10) -0.039(10) 0.002(10) C(63) 0.060(10) 0.070(10) 0.050(10) -0.003(9) -0.019(8) -0.008(9) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type Ru(1) .68938(9) .68550(8) .36326(4) .0314(3) Uij Ru(2) .69850(10) .68318(8) .23338(4) .0308(3) Uij Br(1) .87600(10) .70410(10) .30229(5) .0419(5) Uij Br(2) .62350(10) .56035(10) .29735(5) .0428(5) Uij Br(3) .57950(10) .78909(10) .29548(5) .0409(5) Uij As(1) .82040(10) .58770(10) .41310(6) .0471(5) Uij As(2) .73590(10) .81810(10) .41170(5) .0456(5) Uij As(3) .50520(10) .65260(10) .40855(6) .0524(6) Uij As(4) .79300(10) .80250(10) .18715(5) .0424(5) Uij As(5) .80440(10) .56670(10) .18851(6) .0433(5) Uij As(6) .51380(10) .67890(10) .18076(5) .0424(5) Uij S(1) .8431(5) .2805(4) .9442(2) .085(2) Uij F(1) .9060(10) .4281(8) .9908(5) .136(6) Uij F(2) .8440(10) .3274(9) 1.0383(4) .146(6) Uij F(3) .7180(10) .4016(8) .9948(4) .125(5) Uij O(1) .7470(10) .2205(9) .9515(6) .148(7) Uij O(2) .8240(10) .3360(10) .8987(5) .148(7) Uij O(3) .9650(10) .2486(9) .9497(4) .093(5) Uij C(1) .825(2) .3600(10) .9918(8) .083(8) Uij C(11) .7880(10) .5530(10) .4844(5) .080(7) Uij C(12) .9930(10) .6230(10) .4226(7) .105(8) Uij C(13) .845(2) .4690(10) .3850(7) .095(8) Uij C(21) .7800(10) .8170(10) .4842(5) .073(6) Uij C(22) .866(2) .8960(10) .3853(6) .091(7) Uij C(23) .599(2) .9080(10) .4155(6) .095(7) Uij C(31) .4860(10) .6840(10) .4798(6) .082(6) Uij C(32) .4640(10) .5210(10) .4145(6) .075(6) Uij C(33) .3500(10) .6930(10) .3774(6) .098(7) Uij C(41) .9740(10) .8000(10) .1876(5) .066(6) Uij C(42) .7620(10) .8220(10) .1143(5) .061(5) Uij C(43) .7630(10) .9250(10) .2115(5) .068(6) Uij C(51) .961(2) .5290(10) .2187(6) .113(8) Uij C(52) .8540(10) .5800(10) .1190(6) .066(6) Uij C(53) .722(2) .4530(10) .1842(6) .086(7) Uij C(61) .3810(10) .6030(10) .2035(6) .078(7) Uij C(62) .4250(10) .7924(10) .1731(5) .072(6) Uij C(63) .5190(10) .6435(10) .1094(5) .059(6) Uij H(11a) .8428 .5051 .4943 .0959 Uij H(11b) .8026 .6039 .5060 .0959 Uij H(11c) .7036 .5338 .4872 .0959 Uij H(12a) .9971 .6822 .4372 .1254 Uij H(12b) 1.0347 .5814 .4447 .1254 Uij H(12c) 1.0334 .6239 .3906 .1254 Uij H(13a) .8931 .4332 .4082 .1134 Uij H(13b) .8874 .4738 .3537 .1134 Uij H(13c) .7655 .4408 .3791 .1134 Uij H(21a) .8050 .8760 .4946 .0874 Uij H(21b) .7098 .7981 .5031 .0874 Uij H(21c) .8476 .7758 .4901 .0874 Uij H(22a) .8602 .9542 .4007 .1091 Uij H(22b) .9454 .8703 .3928 .1091 Uij H(22c) .8546 .9018 .3495 .1091 Uij H(23a) .6311 .9642 .4282 .1142 Uij H(23b) .5360 .8867 .4377 .1142 Uij H(23c) .5629 .9177 .3825 .1142 Uij H(31a) .5433 .6492 .5001 .0989 Uij H(31b) .5019 .7464 .4846 .0989 Uij H(31c) .4026 .6703 .4897 .0989 Uij H(32a) .5330 .4896 .4298 .0905 Uij H(32b) .3922 .5135 .4349 .0905 Uij H(32c) .4475 .4964 .3815 .0905 Uij H(33a) .3541 .7570 .3719 .1177 Uij H(33b) .2827 .6798 .3991 .1177 Uij H(33c) .3376 .6634 .3456 .1177 Uij H(41a) 1.0055 .8123 .2210 .0796 Uij H(41b) 1.0022 .7419 .1771 .0796 Uij H(41c) 1.0044 .8448 .1648 .0796 Uij H(42a) .8182 .8669 .1022 .0738 Uij H(42c) .6779 .8429 .1090 .0738 Uij H(42b) .7736 .7673 .0964 .0738 Uij H(43b) .6789 .9418 .2033 .0819 Uij H(43c) .8189 .9655 .1957 .0819 Uij H(43a) .7756 .9267 .2474 .0819 Uij H(51b) 1.0227 .5738 .2133 .1360 Uij H(51c) .9864 .4733 .2036 .1360 Uij H(51a) .9510 .5199 .2543 .1360 Uij H(52a) .8975 .6351 .1150 .0797 Uij H(52b) .9065 .5305 .1101 .0797 Uij H(52c) .7811 .5795 .0973 .0797 Uij H(53a) .6919 .4370 .2168 .1031 Uij H(53b) .7789 .4084 .1730 .1031 Uij H(53c) .6532 .4574 .1607 .1031 Uij H(61a) .3683 .6129 .2387 .0939 Uij H(61b) .4026 .5411 .1981 .0939 Uij H(61c) .3063 .6167 .1848 .0939 Uij H(62a) .4145 .8191 .2056 .0864 Uij H(62b) .4722 .8322 .1524 .0864 Uij H(62c) .3456 .7817 .1575 .0864 Uij H(63a) .5814 .6778 .0927 .0707 Uij H(63b) .5383 .5808 .1071 .0707 Uij H(63c) .4396 .6547 .0935 .0707 Uij loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; As 0.050 2.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Br -0.290 2.459 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru -1.259 0.836 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 0 0 0 2 0 1 1 2 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag Br(1) Ru(1) Br(2) 82.27(5) yes Br(1) Ru(1) Br(3) 81.79(5) yes Br(1) Ru(1) As(1) 87.35(6) no Br(1) Ru(1) As(2) 95.09(6) no Br(1) Ru(1) As(3) 170.62(7) no Br(2) Ru(1) Br(3) 81.39(5) yes Br(2) Ru(1) As(1) 94.77(7) no Br(2) Ru(1) As(2) 169.58(7) no Br(2) Ru(1) As(3) 88.44(6) no Br(3) Ru(1) As(1) 168.87(7) no Br(3) Ru(1) As(2) 88.26(6) no Br(3) Ru(1) As(3) 95.53(6) no As(1) Ru(1) As(2) 95.18(7) yes As(1) Ru(1) As(3) 94.80(7) yes As(2) Ru(1) As(3) 93.82(6) yes Br(1) Ru(2) Br(2) 82.13(5) yes Br(1) Ru(2) Br(3) 81.47(6) yes Br(1) Ru(2) As(4) 87.56(6) no Br(1) Ru(2) As(5) 94.76(6) no Br(1) Ru(2) As(6) 169.75(7) no Br(2) Ru(2) Br(3) 81.58(5) yes Br(2) Ru(2) As(4) 169.56(7) no Br(2) Ru(2) As(5) 88.42(6) no Br(2) Ru(2) As(6) 95.41(6) no Br(3) Ru(2) As(4) 95.34(6) no Br(3) Ru(2) As(5) 169.70(7) no Br(3) Ru(2) As(6) 88.33(6) no As(4) Ru(2) As(5) 94.06(6) yes As(4) Ru(2) As(6) 94.47(7) yes As(5) Ru(2) As(6) 95.11(7) yes Ru(1) Br(1) Ru(2) 81.96(5) yes Ru(1) Br(2) Ru(2) 81.63(5) yes Ru(1) Br(3) Ru(2) 81.82(5) yes Ru(1) As(1) C(11) 124.4(4) no Ru(1) As(1) C(12) 117.1(5) no Ru(1) As(1) C(13) 115.1(5) no C(11) As(1) C(12) 97.5(7) no C(11) As(1) C(13) 99.0(7) no C(12) As(1) C(13) 99.3(8) no Ru(1) As(2) C(21) 123.8(5) no Ru(1) As(2) C(22) 116.0(5) no Ru(1) As(2) C(23) 115.6(5) no C(21) As(2) C(22) 101.2(7) no C(21) As(2) C(23) 97.0(7) no C(22) As(2) C(23) 98.8(8) no Ru(1) As(3) C(31) 122.8(5) no Ru(1) As(3) C(32) 115.1(4) no Ru(1) As(3) C(33) 115.9(5) no C(31) As(3) C(32) 97.3(7) no C(31) As(3) C(33) 103.2(7) no C(32) As(3) C(33) 98.6(8) no Ru(2) As(4) C(41) 114.7(4) no Ru(2) As(4) C(42) 123.0(4) no Ru(2) As(4) C(43) 116.4(4) no C(41) As(4) C(42) 99.2(6) no C(41) As(4) C(43) 100.8(6) no C(42) As(4) C(43) 98.9(6) no Ru(2) As(5) C(51) 115.1(5) no Ru(2) As(5) C(52) 122.8(5) no Ru(2) As(5) C(53) 116.2(5) no C(51) As(5) C(52) 99.8(7) no C(51) As(5) C(53) 99.5(8) no C(52) As(5) C(53) 99.6(7) no Ru(2) As(6) C(61) 116.4(5) no Ru(2) As(6) C(62) 115.8(4) no Ru(2) As(6) C(63) 121.7(4) no C(61) As(6) C(62) 100.2(7) no C(61) As(6) C(63) 100.3(6) no C(62) As(6) C(63) 98.9(6) no O(1) S(1) O(2) 112.5(10) no O(1) S(1) O(3) 117.8(10) no O(1) S(1) C(1) 104.2(9) no O(2) S(1) O(3) 113.0(8) no O(2) S(1) C(1) 101.5(10) no O(3) S(1) C(1) 105.8(9) no S(1) C(1) F(1) 114.0(10) no S(1) C(1) F(2) 113.0(10) no S(1) C(1) F(3) 118.0(10) no F(1) C(1) F(2) 102.0(10) no F(1) C(1) F(3) 102.0(10) no F(2) C(1) F(3) 103.0(10) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Ru(1) Br(1) 2.594(2) yes Ru(1) Br(2) 2.616(2) yes Ru(1) Br(3) 2.606(2) yes Ru(1) As(1) 2.382(2) yes Ru(1) As(2) 2.380(2) yes Ru(1) As(3) 2.367(2) yes Ru(2) Br(1) 2.611(2) yes Ru(2) Br(2) 2.606(2) yes Ru(2) Br(3) 2.606(2) yes Ru(2) As(4) 2.373(2) yes Ru(2) As(5) 2.380(2) yes Ru(2) As(6) 2.385(2) yes As(1) C(11) 1.980(10) no As(1) C(12) 1.93(2) no As(1) C(13) 1.92(2) no As(2) C(21) 1.950(10) no As(2) C(22) 1.94(2) no As(2) C(23) 1.98(2) no As(3) C(31) 1.940(10) no As(3) C(32) 2.00(2) no As(3) C(33) 1.93(2) no As(4) C(41) 1.940(10) no As(4) C(42) 1.960(10) no As(4) C(43) 1.94(2) no As(5) C(51) 1.92(2) no As(5) C(52) 1.920(10) no As(5) C(53) 1.89(2) no As(6) C(61) 1.91(2) no As(6) C(62) 1.930(10) no As(6) C(63) 1.950(10) no S(1) O(1) 1.370(10) no S(1) O(2) 1.460(10) no S(1) O(3) 1.390(10) no S(1) C(1) 1.73(2) no F(1) C(1) 1.32(2) no F(2) C(1) 1.32(2) no F(3) C(1) 1.31(2) no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag Ru(1) Ru(2) 3.4130(10) no Br(1) Br(2) 3.427(2) no Br(1) Br(3) 3.404(2) no Br(1) As(1) 3.439(2) no Br(1) As(4) 3.453(2) no Br(2) Br(3) 3.405(2) no Br(2) As(3) 3.480(2) no Br(2) As(5) 3.481(2) no Br(3) As(2) 3.475(2) no Br(3) As(6) 3.481(2) no As(2) As(3) 3.466(2) no As(4) As(5) 3.478(2) no S(1) F(1) 2.580(10) no S(1) F(2) 2.560(10) no S(1) F(3) 2.610(10) no F(1) F(1) 2.95(2) no F(1) F(2) 2.06(2) no F(1) F(3) 2.05(2) no F(1) O(2) 2.90(2) no F(1) O(3) 2.93(2) no F(2) F(3) 2.06(2) no F(2) O(1) 2.94(2) no F(2) O(3) 2.93(2) no F(3) O(1) 2.92(2) no F(3) O(2) 2.95(2) no O(1) O(2) 2.35(2) no O(1) O(3) 2.36(2) no O(1) C(1) 2.45(3) no O(1) C(13) 3.46(2) no O(1) C(31) 3.15(2) no O(2) O(3) 2.37(2) no O(2) C(1) 2.47(2) no O(3) C(1) 2.49(2) no O(3) C(21) 3.35(2) no C(11) C(12) 2.94(2) no C(11) C(13) 2.96(2) no C(12) C(13) 2.94(3) no C(21) C(22) 3.00(2) no C(21) C(23) 2.95(2) no C(22) C(23) 2.98(2) no C(31) C(32) 2.96(2) no C(31) C(33) 3.03(2) no C(32) C(33) 2.98(3) no C(41) C(42) 2.96(2) no C(41) C(43) 2.99(2) no C(42) C(43) 2.96(2) no C(51) C(52) 2.94(2) no C(51) C(53) 2.91(2) no C(52) C(53) 2.91(2) no C(61) C(62) 2.95(2) no C(61) C(63) 2.96(2) no C(62) C(63) 2.95(2) no