data_9032 _audit_creation_date 2015-01-14 _audit_block_code RUT-RA-529-02 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.9058(14) _cell_length_b 9.1793(15) _cell_length_c 12.254(2) _cell_angle_alpha 71.447(3) _cell_angle_beta 84.938(2) _cell_angle_gamma 63.920(2) 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.31231(14) 0.65607(14) 0.07921(10) 0.01411(17) Uani 1 1 d . . . . . H1 H 0.420(2) 0.625(2) 0.0463(16) 0.021(4) Uiso 1 1 d . . . . . C2 C 0.22441(15) 0.56415(14) 0.07364(10) 0.01468(18) Uani 1 1 d . . . . . H2 H 0.278(2) 0.476(2) 0.0349(16) 0.018(4) Uiso 1 1 d . . . . . C3 C 0.03592(15) 0.63212(16) 0.07452(11) 0.0186(2) Uani 1 1 d . . . . . H3A H -0.012(2) 0.716(2) -0.0022(17) 0.023(4) Uiso 1 1 d . . . . . H3B H 0.005(3) 0.541(3) 0.0864(18) 0.031(5) Uiso 1 1 d . . . . . C4 C -0.03542(14) 0.71236(15) 0.17047(11) 0.01669(19) Uani 1 1 d . . . . . H4A H -0.136(3) 0.701(3) 0.1901(18) 0.028(5) Uiso 1 1 d . . . . . H4B H -0.061(2) 0.836(2) 0.1418(16) 0.018(4) Uiso 1 1 d . . . . . C5 C 0.08615(13) 0.62681(13) 0.27584(10) 0.01293(17) Uani 1 1 d . . . . . H5 H 0.057(2) 0.559(2) 0.3404(14) 0.012(4) Uiso 1 1 d . . . . . C6 C 0.19128(13) 0.69460(14) 0.29572(10) 0.01332(17) Uani 1 1 d . . . . . H6 H 0.222(2) 0.671(2) 0.3713(15) 0.014(4) Uiso 1 1 d . . . . . C7 C 0.19585(14) 0.85204(14) 0.20933(11) 0.01548(19) Uani 1 1 d . . . . . H7B H 0.088(2) 0.954(2) 0.2073(17) 0.023(5) Uiso 1 1 d . . . . . H7A H 0.277(2) 0.875(2) 0.2365(17) 0.020(4) Uiso 1 1 d . . . . . C8 C 0.23091(15) 0.83777(14) 0.08623(11) 0.01628(19) Uani 1 1 d . . . . . H8A H 0.301(2) 0.892(2) 0.0512(16) 0.020(4) Uiso 1 1 d . . . . . H8B H 0.129(2) 0.903(2) 0.0366(16) 0.018(4) Uiso 1 1 d . . . . . C9 C 0.55005(13) 0.18772(13) 0.28556(10) 0.01211(16) Uani 1 1 d . . . . . C10 C 0.40913(13) 0.19663(13) 0.23381(9) 0.01176(16) Uani 1 1 d . . . . . C11 C 0.26956(13) 0.24820(13) 0.30490(9) 0.01160(16) Uani 1 1 d . . . . . C12 C 0.33053(13) 0.25864(13) 0.40652(9) 0.01265(17) Uani 1 1 d . . . . . C13 C 0.50135(13) 0.22336(13) 0.39444(10) 0.01305(17) Uani 1 1 d . . . . . C14 C 0.72403(14) 0.12820(15) 0.24435(11) 0.01675(19) Uani 1 1 d . . . . . H14C H 0.727(3) 0.159(3) 0.161(2) 0.044(6) Uiso 1 1 d . . . . . H14B H 0.785(3) 0.009(3) 0.275(2) 0.040(6) Uiso 1 1 d . . . . . H14A H 0.787(3) 0.169(3) 0.265(2) 0.045(7) Uiso 1 1 d . . . . . C15 C 0.41082(15) 0.14487(15) 0.12930(11) 0.01646(19) Uani 1 1 d . . . . . H15A H 0.298(3) 0.192(3) 0.0945(18) 0.027(5) Uiso 1 1 d . . . . . H15B H 0.476(2) 0.183(2) 0.0686(16) 0.019(4) Uiso 1 1 d . . . . . H15C H 0.460(3) 0.024(3) 0.1484(18) 0.030(5) Uiso 1 1 d . . . . . C16 C 0.10296(14) 0.25015(15) 0.29122(11) 0.01655(19) Uani 1 1 d . . . . . H16A H 0.011(3) 0.346(3) 0.3121(19) 0.033(5) Uiso 1 1 d . . . . . H16B H 0.077(3) 0.265(2) 0.2116(17) 0.025(5) Uiso 1 1 d . . . . . H16C H 0.107(3) 0.144(3) 0.3372(19) 0.033(5) Uiso 1 1 d . . . . . C17 C 0.23700(17) 0.28354(17) 0.51183(11) 0.0191(2) Uani 1 1 d . . . . . H17A H 0.235(3) 0.379(3) 0.530(2) 0.040(6) Uiso 1 1 d . . . . . H17B H 0.122(3) 0.305(3) 0.502(2) 0.043(6) Uiso 1 1 d . . . . . H17C H 0.283(3) 0.188(3) 0.575(2) 0.050(7) Uiso 1 1 d . . . . . C18 C 0.61545(16) 0.20011(17) 0.48752(11) 0.0201(2) Uani 1 1 d . . . . . H18A H 0.720(3) 0.203(3) 0.4589(18) 0.031(5) Uiso 1 1 d . . . . . H18B H 0.564(3) 0.282(3) 0.5261(18) 0.029(5) Uiso 1 1 d . . . . . H18C H 0.645(3) 0.086(3) 0.547(2) 0.043(6) Uiso 1 1 d . . . . . I1 I 0.60186(2) 0.55199(2) 0.26145(2) 0.01758(2) Uani 1 1 d . . . . . Ru1 Ru 0.34629(2) 0.45869(2) 0.25027(2) 0.00839(2) Uani 1 1 d . . . . . 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 C1 0.0151(4) 0.0123(4) 0.0122(4) -0.0032(3) 0.0030(3) -0.0043(3) C2 0.0189(4) 0.0131(4) 0.0103(4) -0.0042(3) -0.0010(4) -0.0048(4) C3 0.0186(5) 0.0175(5) 0.0197(5) -0.0061(4) -0.0057(4) -0.0065(4) C4 0.0106(4) 0.0154(4) 0.0237(6) -0.0069(4) -0.0008(4) -0.0044(3) C5 0.0106(4) 0.0132(4) 0.0171(5) -0.0079(4) 0.0041(3) -0.0054(3) C6 0.0133(4) 0.0141(4) 0.0156(5) -0.0093(4) 0.0043(3) -0.0061(3) C7 0.0144(4) 0.0118(4) 0.0222(5) -0.0084(4) 0.0042(4) -0.0059(3) C8 0.0168(4) 0.0108(4) 0.0183(5) -0.0031(4) 0.0031(4) -0.0048(3) C9 0.0106(4) 0.0106(4) 0.0138(4) -0.0043(3) 0.0017(3) -0.0033(3) C10 0.0127(4) 0.0105(4) 0.0129(4) -0.0048(3) 0.0021(3) -0.0052(3) C11 0.0113(4) 0.0112(4) 0.0134(4) -0.0042(3) 0.0023(3) -0.0058(3) C12 0.0135(4) 0.0129(4) 0.0110(4) -0.0035(3) 0.0027(3) -0.0057(3) C13 0.0130(4) 0.0124(4) 0.0119(4) -0.0031(3) -0.0008(3) -0.0041(3) C14 0.0115(4) 0.0155(4) 0.0205(5) -0.0063(4) 0.0038(4) -0.0035(3) C15 0.0208(5) 0.0166(4) 0.0166(5) -0.0095(4) 0.0042(4) -0.0098(4) C16 0.0132(4) 0.0170(5) 0.0226(5) -0.0070(4) 0.0022(4) -0.0090(4) C17 0.0223(5) 0.0216(5) 0.0128(5) -0.0059(4) 0.0067(4) -0.0096(4) C18 0.0201(5) 0.0222(5) 0.0163(5) -0.0040(4) -0.0057(4) -0.0078(4) I1 0.01134(3) 0.01763(3) 0.02699(4) -0.00814(3) 0.00112(3) -0.00831(3) Ru1 0.00782(3) 0.00910(3) 0.00902(3) -0.00416(3) 0.00151(2) -0.00361(2) # -----end-of-data-block-----