# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Minghuey Shieh' _publ_contact_author_email MSHIEH@NTNU.EDU.TW _publ_section_title ; Bimetallic Ru?Cu Tellurido Complexes: Controlled Synthesis and Electrochemical Studies of Copper Halide-TeRu5 and Te2Ru4 Clusters ; loop_ _publ_author_name 'Minghuey Shieh.' 'Yen-Yi Chu.' 'Chia-Yeh Miu.' 'Pei-Fan Wu.' ; Tsau-Ming Zeng ; # Attachment 'Te-Ru-CuX-cif-all-Dalton.cif' # Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_compound_1 #TrackingRef 'Te-Ru-CuX-cif-all-Dalton.cif' _database_code_depnum_ccdc_archive 'CCDC 747385' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C63 H42 Cl2 O14 P2 Ru5 Te' _chemical_formula_sum 'C63 H42 Cl2 O14 P2 Ru5 Te' _chemical_formula_weight 1788.76 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' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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' _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 12.0433(2) _cell_length_b 13.4142(2) _cell_length_c 22.8615(6) _cell_angle_alpha 74.144(1) _cell_angle_beta 77.353(1) _cell_angle_gamma 67.112(1) _cell_volume 3246.49(12) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 13989 _cell_measurement_theta_min 2.037 _cell_measurement_theta_max 25.028 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.830 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1736 _exptl_absorpt_coefficient_mu 1.771 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7381 _exptl_absorpt_correction_T_max 0.8152 _exptl_absorpt_process_details ; ? ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23298 _diffrn_reflns_av_R_equivalents 0.0518 _diffrn_reflns_av_sigmaI/netI 0.0672 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 25.03 _reflns_number_total 11198 _reflns_number_gt 7681 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.0665P)^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 fixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11198 _refine_ls_number_parameters 784 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0812 _refine_ls_R_factor_gt 0.0446 _refine_ls_wR_factor_ref 0.1363 _refine_ls_wR_factor_gt 0.1106 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_restrained_S_all 1.063 _refine_ls_shift/su_max 0.001 _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 Te1 Te 0.17214(4) 0.96495(3) 0.31875(2) 0.04760(14) Uani 1 1 d . . . Ru1 Ru -0.05934(4) 1.02054(4) 0.30389(3) 0.04850(16) Uani 1 1 d . . . Ru2 Ru 0.13394(5) 0.86955(4) 0.23765(3) 0.04725(16) Uani 1 1 d . . . Ru3 Ru 0.25684(4) 1.02165(4) 0.19715(2) 0.04913(16) Uani 1 1 d . . . Ru4 Ru 0.06904(5) 1.17566(4) 0.26123(3) 0.04983(16) Uani 1 1 d . . . Ru5 Ru 0.00765(5) 1.09091(4) 0.17653(3) 0.05040(16) Uani 1 1 d . . . Cl1 Cl 0.0681(4) 0.3898(5) 0.6113(3) 0.234(3) Uani 1 1 d . . . Cl2 Cl -0.0207(3) 0.4691(3) 0.7218(2) 0.1591(13) Uani 1 1 d . . . P1 P -0.48620(15) 1.24363(15) 0.55520(9) 0.0555(5) Uani 1 1 d . . . P2 P 0.59393(15) 0.61712(14) 0.05746(8) 0.0477(4) Uani 1 1 d . . . O1 O -0.2795(5) 1.2222(5) 0.3221(3) 0.0853(17) Uani 1 1 d . . . O2 O -0.1355(6) 0.8977(6) 0.4283(3) 0.110(2) Uani 1 1 d . . . O3 O -0.1673(5) 0.9206(5) 0.2384(3) 0.0918(19) Uani 1 1 d . . . O4 O 0.2247(6) 0.6475(5) 0.3219(3) 0.105(2) Uani 1 1 d . . . O5 O 0.0801(6) 0.7550(6) 0.1572(3) 0.106(2) Uani 1 1 d . . . O6 O 0.3818(5) 0.7930(4) 0.1678(3) 0.0840(17) Uani 1 1 d . . . O7 O 0.3420(7) 1.0742(7) 0.0627(3) 0.130(3) Uani 1 1 d . . . O8 O 0.5079(5) 0.9813(5) 0.2226(3) 0.0943(19) Uani 1 1 d . . . O9 O 0.2525(5) 1.2691(5) 0.1800(3) 0.098(2) Uani 1 1 d . . . O10 O -0.1281(6) 1.3880(5) 0.2157(4) 0.115(2) Uani 1 1 d . . . O11 O 0.0973(6) 1.2634(6) 0.3635(3) 0.110(2) Uani 1 1 d . . . O12 O 0.0136(8) 0.9868(6) 0.0736(3) 0.144(3) Uani 1 1 d . . . O13 O 0.0723(7) 1.2732(7) 0.0843(4) 0.157(4) Uani 1 1 d . . . O14 O -0.2611(5) 1.2273(5) 0.1779(3) 0.102(2) Uani 1 1 d . . . C1 C -0.1935(6) 1.1471(6) 0.3145(3) 0.0582(18) Uani 1 1 d . . . C2 C -0.1031(6) 0.9428(7) 0.3822(4) 0.068(2) Uani 1 1 d . . . C3 C -0.1070(7) 0.9548(7) 0.2538(4) 0.078(2) Uani 1 1 d . . . C4 C 0.1877(7) 0.7326(7) 0.2913(4) 0.068(2) Uani 1 1 d . . . C5 C 0.0988(7) 0.8015(6) 0.1863(4) 0.069(2) Uani 1 1 d . . . C6 C 0.2985(6) 0.8598(6) 0.1903(3) 0.0552(18) Uani 1 1 d . . . C7 C 0.3060(7) 1.0585(7) 0.1135(4) 0.074(2) Uani 1 1 d . . . C8 C 0.4125(7) 0.9964(6) 0.2151(3) 0.0615(19) Uani 1 1 d . . . C9 C 0.2019(7) 1.2082(6) 0.2050(4) 0.067(2) Uani 1 1 d . . . C10 C -0.0534(7) 1.3055(7) 0.2332(4) 0.073(2) Uani 1 1 d . . . C11 C 0.0866(7) 1.2285(6) 0.3257(4) 0.071(2) Uani 1 1 d . . . C12 C 0.0136(8) 1.0211(8) 0.1138(4) 0.084(3) Uani 1 1 d . . . C13 C 0.0547(8) 1.2015(8) 0.1205(5) 0.105(4) Uani 1 1 d . . . C14 C -0.1602(7) 1.1746(6) 0.1789(3) 0.0635(19) Uani 1 1 d . . . C15 C -0.3351(6) 1.2464(6) 0.5263(3) 0.0599(19) Uani 1 1 d . . . C16 C -0.2661(7) 1.1953(8) 0.4776(4) 0.086(3) Uani 1 1 d . . . H16 H -0.2999 1.1611 0.4578 0.103 Uiso 1 1 d R . . C17 C -0.1523(8) 1.1969(9) 0.4584(4) 0.100(3) Uani 1 1 d . . . H17 H -0.1036 1.1598 0.4261 0.120 Uiso 1 1 d R . . C18 C -0.1058(8) 1.2459(9) 0.4856(5) 0.103(3) Uani 1 1 d . . . H18 H -0.0268 1.2513 0.4713 0.123 Uiso 1 1 d R . . C19 C -0.1706(8) 1.2970(8) 0.5320(4) 0.091(3) Uani 1 1 d . . . H19 H -0.1319 1.3260 0.5524 0.109 Uiso 1 1 d R . . C20 C -0.2864(7) 1.2987(7) 0.5529(4) 0.073(2) Uani 1 1 d . . . H20 H -0.3370 1.3371 0.5844 0.088 Uiso 1 1 d R . . C21 C -0.5549(6) 1.3271(6) 0.6118(3) 0.0550(18) Uani 1 1 d . . . C22 C -0.6402(6) 1.4323(6) 0.5968(4) 0.0610(19) Uani 1 1 d . . . H22 H -0.6660 1.4610 0.5567 0.073 Uiso 1 1 d R . . C23 C -0.6885(7) 1.4969(7) 0.6404(5) 0.081(2) Uani 1 1 d . . . H23 H -0.7489 1.5690 0.6305 0.097 Uiso 1 1 d R . . C24 C -0.6514(8) 1.4586(8) 0.6972(5) 0.094(3) Uani 1 1 d . . . H24 H -0.6842 1.5056 0.7265 0.112 Uiso 1 1 d R . . C25 C -0.5674(7) 1.3552(8) 0.7127(4) 0.087(3) Uani 1 1 d . . . H25 H -0.5435 1.3295 0.7531 0.104 Uiso 1 1 d R . . C26 C -0.5185(7) 1.2888(7) 0.6693(4) 0.079(2) Uani 1 1 d . . . H26 H -0.4590 1.2162 0.6792 0.095 Uiso 1 1 d R . . C27 C -0.4820(6) 1.1053(5) 0.5909(3) 0.0568(18) Uani 1 1 d . . . C28 C -0.5782(7) 1.0894(7) 0.6324(4) 0.081(3) Uani 1 1 d . . . H28 H -0.6442 1.1523 0.6439 0.097 Uiso 1 1 d R . . C29 C -0.5782(9) 0.9826(8) 0.6574(5) 0.098(3) Uani 1 1 d . . . H29 H -0.6496 0.9723 0.6825 0.118 Uiso 1 1 d R . . C30 C -0.4843(10) 0.8958(8) 0.6449(6) 0.117(4) Uani 1 1 d . . . H30 H -0.4826 0.8219 0.6636 0.141 Uiso 1 1 d R . . C31 C -0.3848(9) 0.9105(8) 0.6074(7) 0.129(5) Uani 1 1 d . . . H31 H -0.3175 0.8459 0.5990 0.155 Uiso 1 1 d R . . C32 C -0.3822(8) 1.0141(7) 0.5789(5) 0.099(3) Uani 1 1 d . . . H32 H -0.3118 1.0258 0.5534 0.119 Uiso 1 1 d R . . C33 C -0.5754(6) 1.3000(6) 0.4932(3) 0.0602(19) Uani 1 1 d . . . C34 C -0.6847(7) 1.2832(7) 0.4994(4) 0.079(2) Uani 1 1 d . . . H34 H -0.7077 1.2343 0.5351 0.095 Uiso 1 1 d R . . C35 C -0.7584(8) 1.3349(8) 0.4521(5) 0.093(3) Uani 1 1 d . . . H35 H -0.8344 1.3241 0.4563 0.112 Uiso 1 1 d R . . C36 C -0.7265(8) 1.4010(7) 0.4016(4) 0.084(3) Uani 1 1 d . . . H36 H -0.7800 1.4388 0.3706 0.101 Uiso 1 1 d R . . C37 C -0.6184(9) 1.4165(7) 0.3956(4) 0.085(3) Uani 1 1 d . . . H37 H -0.5930 1.4605 0.3583 0.102 Uiso 1 1 d R . . C38 C -0.5436(7) 1.3682(7) 0.4400(4) 0.077(2) Uani 1 1 d . . . H38 H -0.4698 1.3830 0.4346 0.092 Uiso 1 1 d R . . C39 C 0.6625(6) 0.6867(6) 0.0880(3) 0.0515(17) Uani 1 1 d . . . C40 C 0.6177(7) 0.7996(6) 0.0811(4) 0.066(2) Uani 1 1 d . . . H40 H 0.5530 0.8428 0.0588 0.079 Uiso 1 1 calc R . . C41 C 0.6706(9) 0.8484(7) 0.1081(4) 0.085(3) Uani 1 1 d . . . H41 H 0.6398 0.9269 0.1054 0.102 Uiso 1 1 d R . . C42 C 0.7672(9) 0.7860(10) 0.1399(4) 0.090(3) Uani 1 1 d . . . H42 H 0.8039 0.8206 0.1578 0.108 Uiso 1 1 d R . . C43 C 0.8134(7) 0.6731(9) 0.1463(4) 0.078(2) Uani 1 1 d . . . H43 H 0.8786 0.6270 0.1701 0.094 Uiso 1 1 d R . . C44 C 0.7616(7) 0.6229(7) 0.1200(4) 0.066(2) Uani 1 1 d . . . H44 H 0.7942 0.5446 0.1218 0.079 Uiso 1 1 d R . . C45 C 0.5069(5) 0.5492(5) 0.1181(3) 0.0451(16) Uani 1 1 d . . . C46 C 0.5570(6) 0.4849(6) 0.1711(3) 0.064(2) Uani 1 1 d . . . H46 H 0.6366 0.4788 0.1760 0.076 Uiso 1 1 d R . . C47 C 0.4932(7) 0.4309(6) 0.2169(4) 0.071(2) Uani 1 1 d . . . H47 H 0.5279 0.3868 0.2537 0.085 Uiso 1 1 d R . . C48 C 0.3799(7) 0.4405(6) 0.2110(4) 0.068(2) Uani 1 1 d . . . H48 H 0.3338 0.4039 0.2430 0.082 Uiso 1 1 d R . . C49 C 0.3281(7) 0.5028(6) 0.1595(4) 0.070(2) Uani 1 1 d . . . H49 H 0.2485 0.5078 0.1553 0.084 Uiso 1 1 d R . . C50 C 0.3920(6) 0.5572(6) 0.1128(3) 0.0599(19) Uani 1 1 d . . . H50 H 0.3566 0.5997 0.0760 0.072 Uiso 1 1 d R . . C51 C 0.7172(5) 0.5132(5) 0.0236(3) 0.0471(16) Uani 1 1 d . . . C52 C 0.7260(6) 0.4045(5) 0.0367(3) 0.0516(17) Uani 1 1 d . . . H52 H 0.6641 0.3819 0.0649 0.062 Uiso 1 1 d R . . C53 C 0.8233(6) 0.3289(6) 0.0097(4) 0.0620(19) Uani 1 1 d . . . H53 H 0.8302 0.2525 0.0197 0.074 Uiso 1 1 d R . . C54 C 0.9102(6) 0.3606(7) -0.0310(4) 0.069(2) Uani 1 1 d . . . H54 H 0.9780 0.3058 -0.0487 0.083 Uiso 1 1 d R . . C55 C 0.9016(7) 0.4680(7) -0.0452(4) 0.075(2) Uani 1 1 d . . . H55 H 0.9598 0.4918 -0.0759 0.090 Uiso 1 1 d R . . C56 C 0.8063(6) 0.5463(6) -0.0173(3) 0.064(2) Uani 1 1 d . . . H56 H 0.8027 0.6215 -0.0251 0.077 Uiso 1 1 d R . . C57 C 0.4980(6) 0.7144(5) 0.0014(3) 0.0511(16) Uani 1 1 d . . . C58 C 0.5316(6) 0.7114(6) -0.0606(3) 0.0568(18) Uani 1 1 d . . . H58 H 0.6051 0.6556 -0.0734 0.068 Uiso 1 1 d R . . C59 C 0.4571(7) 0.7876(6) -0.1026(4) 0.066(2) Uani 1 1 d . . . H59 H 0.4785 0.7863 -0.1454 0.079 Uiso 1 1 d R . . C60 C 0.3535(8) 0.8659(6) -0.0846(4) 0.073(2) Uani 1 1 d . . . H60 H 0.3033 0.9215 -0.1138 0.088 Uiso 1 1 d R . . C61 C 0.3199(7) 0.8701(6) -0.0247(4) 0.073(2) Uani 1 1 d . . . H61 H 0.2428 0.9216 -0.0116 0.088 Uiso 1 1 d R . . C62 C 0.3920(7) 0.7953(6) 0.0187(4) 0.067(2) Uani 1 1 d . . . H62 H 0.3706 0.8005 0.0610 0.080 Uiso 1 1 d R . . C63 C 0.0780(11) 0.3595(10) 0.6900(7) 0.153(5) Uani 1 1 d . . . H63A H 0.0580 0.2937 0.7098 0.184 Uiso 1 1 calc R . . H63B H 0.1604 0.3451 0.6963 0.184 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 Te1 0.0528(3) 0.0496(3) 0.0421(3) -0.0066(2) -0.0116(2) -0.0188(2) Ru1 0.0472(3) 0.0502(3) 0.0487(3) -0.0104(3) -0.0026(3) -0.0196(2) Ru2 0.0543(3) 0.0429(3) 0.0466(3) -0.0102(2) -0.0095(3) -0.0170(2) Ru3 0.0474(3) 0.0558(4) 0.0447(3) -0.0070(3) -0.0046(2) -0.0215(3) Ru4 0.0520(3) 0.0425(3) 0.0572(4) -0.0108(3) -0.0081(3) -0.0180(2) Ru5 0.0525(3) 0.0523(4) 0.0450(3) -0.0017(3) -0.0145(3) -0.0182(3) Cl1 0.143(3) 0.381(8) 0.241(6) -0.180(6) 0.052(4) -0.122(4) Cl2 0.160(3) 0.143(3) 0.185(4) -0.041(3) -0.060(3) -0.039(2) P1 0.0526(10) 0.0611(12) 0.0546(12) -0.0123(9) -0.0113(9) -0.0192(9) P2 0.0527(10) 0.0509(11) 0.0436(10) -0.0115(8) -0.0034(8) -0.0229(8) O1 0.069(3) 0.072(4) 0.097(5) -0.031(3) -0.003(3) -0.002(3) O2 0.103(4) 0.140(6) 0.072(4) 0.025(4) -0.002(4) -0.063(4) O3 0.078(4) 0.108(5) 0.120(5) -0.062(4) -0.004(4) -0.045(3) O4 0.149(6) 0.056(4) 0.108(5) 0.014(4) -0.053(4) -0.036(4) O5 0.142(6) 0.100(5) 0.106(5) -0.048(4) -0.042(4) -0.041(4) O6 0.080(4) 0.076(4) 0.086(4) -0.035(3) 0.016(3) -0.018(3) O7 0.173(7) 0.180(7) 0.043(4) -0.002(4) 0.016(4) -0.097(6) O8 0.057(3) 0.137(5) 0.098(5) -0.024(4) -0.019(3) -0.039(3) O9 0.092(4) 0.079(4) 0.129(6) -0.021(4) 0.021(4) -0.054(3) O10 0.114(5) 0.058(4) 0.159(7) -0.032(4) -0.056(5) 0.012(3) O11 0.138(5) 0.112(5) 0.108(5) -0.067(5) -0.019(4) -0.043(4) O12 0.218(8) 0.116(6) 0.080(5) -0.045(5) -0.051(5) -0.006(5) O13 0.191(7) 0.174(7) 0.134(7) 0.098(6) -0.099(6) -0.139(7) O14 0.061(3) 0.126(5) 0.100(5) -0.038(4) -0.035(3) 0.010(3) C1 0.063(4) 0.058(5) 0.051(4) -0.013(4) -0.008(4) -0.016(4) C2 0.057(4) 0.080(6) 0.069(5) -0.002(4) -0.012(4) -0.033(4) C3 0.077(5) 0.069(6) 0.102(7) -0.029(5) -0.008(5) -0.034(4) C4 0.084(5) 0.057(5) 0.068(5) -0.010(4) -0.020(4) -0.029(4) C5 0.071(5) 0.058(5) 0.078(6) -0.025(4) -0.011(4) -0.015(4) C6 0.062(4) 0.064(5) 0.045(4) -0.016(4) -0.003(3) -0.025(4) C7 0.084(5) 0.086(6) 0.064(6) -0.005(4) -0.015(5) -0.046(5) C8 0.063(5) 0.075(5) 0.055(5) -0.014(4) -0.002(4) -0.036(4) C9 0.069(5) 0.065(5) 0.068(5) -0.009(4) -0.008(4) -0.028(4) C10 0.073(5) 0.055(5) 0.094(6) -0.023(5) -0.021(5) -0.016(4) C11 0.077(5) 0.059(5) 0.079(6) -0.021(4) -0.001(5) -0.025(4) C12 0.102(6) 0.086(6) 0.049(5) -0.012(5) -0.023(5) -0.011(5) C13 0.114(7) 0.124(8) 0.090(7) 0.047(6) -0.059(6) -0.077(6) C14 0.071(5) 0.062(5) 0.059(5) -0.019(4) -0.021(4) -0.015(4) C15 0.055(4) 0.073(5) 0.055(5) -0.006(4) -0.017(4) -0.025(4) C16 0.067(5) 0.129(8) 0.075(6) -0.044(6) 0.000(5) -0.037(5) C17 0.067(5) 0.168(10) 0.080(7) -0.058(7) 0.002(5) -0.040(6) C18 0.060(5) 0.187(11) 0.074(7) -0.024(7) -0.004(5) -0.061(6) C19 0.083(6) 0.141(8) 0.073(6) -0.022(6) -0.013(5) -0.063(6) C20 0.068(5) 0.096(6) 0.065(5) -0.015(5) -0.006(4) -0.042(4) C21 0.054(4) 0.061(5) 0.057(5) -0.013(4) -0.007(3) -0.027(3) C22 0.065(4) 0.053(5) 0.062(5) -0.010(4) -0.015(4) -0.015(4) C23 0.078(5) 0.066(6) 0.092(7) -0.019(5) -0.020(5) -0.012(4) C24 0.073(5) 0.096(7) 0.101(8) -0.043(6) -0.002(5) -0.008(5) C25 0.086(6) 0.109(7) 0.058(5) -0.027(5) -0.014(5) -0.019(5) C26 0.078(5) 0.077(6) 0.069(6) -0.016(5) -0.018(5) -0.009(4) C27 0.053(4) 0.054(4) 0.066(5) -0.021(4) -0.006(4) -0.018(3) C28 0.073(5) 0.067(6) 0.096(7) -0.014(5) -0.004(5) -0.023(4) C29 0.100(7) 0.071(6) 0.126(9) -0.004(6) -0.012(6) -0.045(6) C30 0.104(8) 0.061(7) 0.183(12) -0.004(7) -0.028(8) -0.035(6) C31 0.095(7) 0.062(7) 0.230(15) -0.044(8) -0.028(8) -0.014(5) C32 0.076(6) 0.069(6) 0.154(10) -0.036(6) -0.012(6) -0.019(5) C33 0.064(4) 0.070(5) 0.056(5) -0.020(4) -0.013(4) -0.026(4) C34 0.079(5) 0.101(7) 0.067(6) -0.011(5) -0.016(5) -0.044(5) C35 0.084(6) 0.119(8) 0.089(7) -0.018(6) -0.030(6) -0.042(6) C36 0.095(7) 0.074(6) 0.084(7) -0.012(5) -0.043(5) -0.016(5) C37 0.103(7) 0.066(6) 0.075(6) 0.003(5) -0.021(5) -0.026(5) C38 0.076(5) 0.081(6) 0.075(6) -0.001(5) -0.030(5) -0.029(4) C39 0.060(4) 0.063(5) 0.042(4) -0.018(3) 0.004(3) -0.033(4) C40 0.079(5) 0.057(5) 0.074(5) -0.022(4) 0.000(4) -0.036(4) C41 0.117(7) 0.071(6) 0.090(7) -0.036(5) 0.000(6) -0.052(5) C42 0.110(7) 0.122(9) 0.076(6) -0.039(6) 0.000(6) -0.076(7) C43 0.076(5) 0.116(8) 0.066(5) -0.028(5) -0.008(4) -0.052(5) C44 0.068(5) 0.071(5) 0.071(5) -0.019(4) -0.010(4) -0.034(4) C45 0.046(4) 0.049(4) 0.046(4) -0.013(3) -0.001(3) -0.022(3) C46 0.046(4) 0.081(5) 0.059(5) -0.001(4) -0.006(4) -0.027(4) C47 0.067(5) 0.090(6) 0.052(5) -0.002(4) -0.011(4) -0.029(4) C48 0.078(5) 0.076(5) 0.052(5) -0.006(4) 0.006(4) -0.040(4) C49 0.061(4) 0.086(6) 0.073(6) -0.021(5) 0.008(4) -0.043(4) C50 0.060(4) 0.070(5) 0.055(5) -0.007(4) -0.009(4) -0.031(4) C51 0.046(3) 0.056(4) 0.045(4) -0.012(3) -0.008(3) -0.023(3) C52 0.055(4) 0.053(4) 0.049(4) -0.011(3) -0.008(3) -0.020(3) C53 0.063(4) 0.054(5) 0.077(5) -0.028(4) -0.009(4) -0.020(4) C54 0.054(4) 0.074(6) 0.070(5) -0.023(4) 0.001(4) -0.012(4) C55 0.068(5) 0.087(6) 0.073(6) -0.023(5) 0.010(4) -0.034(4) C56 0.064(4) 0.060(5) 0.071(5) -0.017(4) 0.008(4) -0.030(4) C57 0.064(4) 0.047(4) 0.049(4) -0.006(3) -0.012(3) -0.026(3) C58 0.062(4) 0.070(5) 0.047(4) -0.010(4) -0.003(4) -0.035(4) C59 0.083(5) 0.064(5) 0.057(5) -0.003(4) -0.012(4) -0.038(4) C60 0.098(6) 0.055(5) 0.076(6) 0.003(4) -0.034(5) -0.036(5) C61 0.075(5) 0.053(5) 0.088(7) -0.013(5) -0.026(5) -0.011(4) C62 0.075(5) 0.063(5) 0.067(5) -0.024(4) -0.009(4) -0.023(4) C63 0.145(10) 0.125(10) 0.196(16) -0.030(10) 0.008(10) -0.074(8) _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 Te1 Ru1 2.6650(7) . ? Te1 Ru4 2.6858(7) . ? Te1 Ru2 2.7229(7) . ? Te1 Ru3 2.7481(7) . ? Ru1 C1 1.863(7) . ? Ru1 C2 1.889(8) . ? Ru1 C3 1.911(9) . ? Ru1 Ru5 2.8427(7) . ? Ru1 Ru2 2.8772(7) . ? Ru1 Ru4 2.8990(7) . ? Ru2 C4 1.868(8) . ? Ru2 C5 1.870(9) . ? Ru2 C6 2.013(6) . ? Ru2 Ru3 2.8155(7) . ? Ru2 Ru5 2.8693(7) . ? Ru3 C7 1.862(9) . ? Ru3 C8 1.888(8) . ? Ru3 C6 2.073(7) . ? Ru3 C9 2.374(8) . ? Ru3 Ru4 2.8456(7) . ? Ru3 Ru5 2.8815(7) . ? Ru4 C10 1.851(8) . ? Ru4 C11 1.882(10) . ? Ru4 C9 1.934(7) . ? Ru4 Ru5 2.8412(8) . ? Ru5 C13 1.860(8) . ? Ru5 C14 1.889(8) . ? Ru5 C12 1.890(10) . ? Cl1 C63 1.753(15) . ? Cl2 C63 1.716(13) . ? P1 C33 1.784(8) . ? P1 C21 1.792(7) . ? P1 C27 1.797(7) . ? P1 C15 1.807(7) . ? P2 C51 1.796(6) . ? P2 C57 1.801(7) . ? P2 C39 1.802(7) . ? P2 C45 1.807(6) . ? O1 C1 1.151(7) . ? O2 C2 1.133(8) . ? O3 C3 1.149(9) . ? O4 C4 1.138(8) . ? O5 C5 1.132(9) . ? O6 C6 1.182(7) . ? O7 C7 1.140(9) . ? O8 C8 1.130(8) . ? O9 C9 1.159(8) . ? O10 C10 1.155(8) . ? O11 C11 1.140(10) . ? O12 C12 1.135(10) . ? O13 C13 1.141(9) . ? O14 C14 1.145(8) . ? C15 C20 1.383(10) . ? C15 C16 1.403(10) . ? C16 C17 1.352(11) . ? C16 H16 0.9594 . ? C17 C18 1.339(12) . ? C17 H17 0.9597 . ? C18 C19 1.352(13) . ? C18 H18 0.9601 . ? C19 C20 1.365(10) . ? C19 H19 0.9599 . ? C20 H20 0.9600 . ? C21 C26 1.377(11) . ? C21 C22 1.388(9) . ? C22 C23 1.383(11) . ? C22 H22 0.9612 . ? C23 C24 1.364(12) . ? C23 H23 0.9597 . ? C24 C25 1.368(12) . ? C24 H24 0.9609 . ? C25 C26 1.395(11) . ? C25 H25 0.9591 . ? C26 H26 0.9596 . ? C27 C28 1.373(9) . ? C27 C32 1.383(10) . ? C28 C29 1.390(11) . ? C28 H28 0.9596 . ? C29 C30 1.316(12) . ? C29 H29 0.9595 . ? C30 C31 1.360(13) . ? C30 H30 0.9604 . ? C31 C32 1.373(12) . ? C31 H31 0.9598 . ? C32 H32 0.9594 . ? C33 C38 1.387(10) . ? C33 C34 1.392(10) . ? C34 C35 1.404(11) . ? C34 H34 0.9607 . ? C35 C36 1.333(12) . ? C35 H35 0.9617 . ? C36 C37 1.369(11) . ? C36 H36 0.9612 . ? C37 C38 1.360(11) . ? C37 H37 0.9591 . ? C38 H38 0.9594 . ? C39 C40 1.372(9) . ? C39 C44 1.392(10) . ? C40 C41 1.389(11) . ? C40 H40 0.9300 . ? C41 C42 1.364(12) . ? C41 H41 0.9596 . ? C42 C43 1.373(12) . ? C42 H42 0.9596 . ? C43 C44 1.385(11) . ? C43 H43 0.9594 . ? C44 H44 0.9600 . ? C45 C50 1.376(9) . ? C45 C46 1.387(9) . ? C46 C47 1.369(9) . ? C46 H46 0.9587 . ? C47 C48 1.354(10) . ? C47 H47 0.9603 . ? C48 C49 1.360(10) . ? C48 H48 0.9604 . ? C49 C50 1.384(9) . ? C49 H49 0.9589 . ? C50 H50 0.9594 . ? C51 C52 1.371(8) . ? C51 C56 1.388(8) . ? C52 C53 1.373(9) . ? C52 H52 0.9601 . ? C53 C54 1.359(9) . ? C53 H53 0.9610 . ? C54 C55 1.355(10) . ? C54 H54 0.9601 . ? C55 C56 1.391(10) . ? C55 H55 0.9602 . ? C56 H56 0.9604 . ? C57 C62 1.378(9) . ? C57 C58 1.393(9) . ? C58 C59 1.378(10) . ? C58 H58 0.9593 . ? C59 C60 1.349(10) . ? C59 H59 0.9590 . ? C60 C61 1.352(11) . ? C60 H60 0.9598 . ? C61 C62 1.378(10) . ? C61 H61 0.9599 . ? C62 H62 0.9592 . ? C63 H63A 0.9700 . ? C63 H63B 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 Ru1 Te1 Ru4 65.610(18) . . ? Ru1 Te1 Ru2 64.544(19) . . ? Ru4 Te1 Ru2 96.53(2) . . ? Ru1 Te1 Ru3 96.88(2) . . ? Ru4 Te1 Ru3 63.144(18) . . ? Ru2 Te1 Ru3 61.941(18) . . ? C1 Ru1 C2 91.3(3) . . ? C1 Ru1 C3 104.4(3) . . ? C2 Ru1 C3 99.8(3) . . ? C1 Ru1 Te1 130.8(2) . . ? C2 Ru1 Te1 95.3(2) . . ? C3 Ru1 Te1 122.2(2) . . ? C1 Ru1 Ru5 97.4(2) . . ? C2 Ru1 Ru5 165.6(3) . . ? C3 Ru1 Ru5 67.0(3) . . ? Te1 Ru1 Ru5 87.662(19) . . ? C1 Ru1 Ru2 157.0(2) . . ? C2 Ru1 Ru2 109.6(2) . . ? C3 Ru1 Ru2 63.6(2) . . ? Te1 Ru1 Ru2 58.704(17) . . ? Ru5 Ru1 Ru2 60.212(18) . . ? C1 Ru1 Ru4 83.4(2) . . ? C2 Ru1 Ru4 133.5(2) . . ? C3 Ru1 Ru4 126.3(3) . . ? Te1 Ru1 Ru4 57.542(17) . . ? Ru5 Ru1 Ru4 59.308(19) . . ? Ru2 Ru1 Ru4 88.653(19) . . ? C4 Ru2 C5 89.4(3) . . ? C4 Ru2 C6 95.7(3) . . ? C5 Ru2 C6 93.4(3) . . ? C4 Ru2 Te1 88.8(2) . . ? C5 Ru2 Te1 175.8(2) . . ? C6 Ru2 Te1 90.5(2) . . ? C4 Ru2 Ru3 125.5(2) . . ? C5 Ru2 Ru3 124.5(2) . . ? C6 Ru2 Ru3 47.3(2) . . ? Te1 Ru2 Ru3 59.469(18) . . ? C4 Ru2 Ru5 167.3(2) . . ? C5 Ru2 Ru5 94.9(2) . . ? C6 Ru2 Ru5 95.9(2) . . ? Te1 Ru2 Ru5 86.03(2) . . ? Ru3 Ru2 Ru5 60.904(18) . . ? C4 Ru2 Ru1 108.3(2) . . ? C5 Ru2 Ru1 120.3(2) . . ? C6 Ru2 Ru1 137.7(2) . . ? Te1 Ru2 Ru1 56.752(17) . . ? Ru3 Ru2 Ru1 90.72(2) . . ? Ru5 Ru2 Ru1 59.298(18) . . ? C7 Ru3 C8 91.0(3) . . ? C7 Ru3 C6 89.9(3) . . ? C8 Ru3 C6 94.2(3) . . ? C7 Ru3 C9 90.4(3) . . ? C8 Ru3 C9 87.8(3) . . ? C6 Ru3 C9 178.0(3) . . ? C7 Ru3 Te1 176.3(2) . . ? C8 Ru3 Te1 92.5(2) . . ? C6 Ru3 Te1 88.60(18) . . ? C9 Ru3 Te1 90.94(19) . . ? C7 Ru3 Ru2 118.2(2) . . ? C8 Ru3 Ru2 125.2(2) . . ? C6 Ru3 Ru2 45.57(18) . . ? C9 Ru3 Ru2 132.73(18) . . ? Te1 Ru3 Ru2 58.590(17) . . ? C7 Ru3 Ru4 122.2(3) . . ? C8 Ru3 Ru4 112.3(2) . . ? C6 Ru3 Ru4 136.20(18) . . ? C9 Ru3 Ru4 42.30(18) . . ? Te1 Ru3 Ru4 57.359(17) . . ? Ru2 Ru3 Ru4 90.95(2) . . ? C7 Ru3 Ru5 91.4(2) . . ? C8 Ru3 Ru5 171.2(2) . . ? C6 Ru3 Ru5 94.24(19) . . ? C9 Ru3 Ru5 83.80(18) . . ? Te1 Ru3 Ru5 85.327(19) . . ? Ru2 Ru3 Ru5 60.470(18) . . ? Ru4 Ru3 Ru5 59.481(19) . . ? C10 Ru4 C11 93.5(4) . . ? C10 Ru4 C9 97.0(3) . . ? C11 Ru4 C9 96.1(3) . . ? C10 Ru4 Te1 158.2(2) . . ? C11 Ru4 Te1 91.3(2) . . ? C9 Ru4 Te1 103.6(2) . . ? C10 Ru4 Ru5 84.4(3) . . ? C11 Ru4 Ru5 170.5(2) . . ? C9 Ru4 Ru5 93.4(2) . . ? Te1 Ru4 Ru5 87.29(2) . . ? C10 Ru4 Ru3 131.0(3) . . ? C11 Ru4 Ru3 125.9(2) . . ? C9 Ru4 Ru3 55.7(2) . . ? Te1 Ru4 Ru3 59.497(17) . . ? Ru5 Ru4 Ru3 60.889(19) . . ? C10 Ru4 Ru1 101.8(2) . . ? C11 Ru4 Ru1 112.2(2) . . ? C9 Ru4 Ru1 144.6(2) . . ? Te1 Ru4 Ru1 56.848(17) . . ? Ru5 Ru4 Ru1 59.359(19) . . ? Ru3 Ru4 Ru1 89.68(2) . . ? C13 Ru5 C14 94.3(4) . . ? C13 Ru5 C12 92.1(4) . . ? C14 Ru5 C12 95.2(4) . . ? C13 Ru5 Ru4 82.2(3) . . ? C14 Ru5 Ru4 99.9(2) . . ? C12 Ru5 Ru4 164.2(3) . . ? C13 Ru5 Ru1 141.9(4) . . ? C14 Ru5 Ru1 82.5(2) . . ? C12 Ru5 Ru1 126.0(3) . . ? Ru4 Ru5 Ru1 61.333(19) . . ? C13 Ru5 Ru2 134.8(3) . . ? C14 Ru5 Ru2 130.9(2) . . ? C12 Ru5 Ru2 83.7(3) . . ? Ru4 Ru5 Ru2 89.95(2) . . ? Ru1 Ru5 Ru2 60.490(18) . . ? C13 Ru5 Ru3 79.5(3) . . ? C14 Ru5 Ru3 159.1(2) . . ? C12 Ru5 Ru3 104.9(3) . . ? Ru4 Ru5 Ru3 59.630(19) . . ? Ru1 Ru5 Ru3 90.08(2) . . ? Ru2 Ru5 Ru3 58.625(18) . . ? C33 P1 C21 108.6(3) . . ? C33 P1 C27 110.9(3) . . ? C21 P1 C27 107.8(3) . . ? C33 P1 C15 108.6(3) . . ? C21 P1 C15 109.7(3) . . ? C27 P1 C15 111.1(3) . . ? C51 P2 C57 111.2(3) . . ? C51 P2 C39 106.2(3) . . ? C57 P2 C39 110.1(3) . . ? C51 P2 C45 108.4(3) . . ? C57 P2 C45 110.1(3) . . ? C39 P2 C45 110.7(3) . . ? O1 C1 Ru1 176.9(7) . . ? O2 C2 Ru1 176.2(7) . . ? O3 C3 Ru1 157.6(7) . . ? O4 C4 Ru2 176.7(8) . . ? O5 C5 Ru2 176.3(8) . . ? O6 C6 Ru2 137.0(6) . . ? O6 C6 Ru3 135.9(5) . . ? Ru2 C6 Ru3 87.1(3) . . ? O7 C7 Ru3 175.4(9) . . ? O8 C8 Ru3 176.3(7) . . ? O9 C9 Ru4 150.4(7) . . ? O9 C9 Ru3 127.6(6) . . ? Ru4 C9 Ru3 82.0(3) . . ? O10 C10 Ru4 178.3(7) . . ? O11 C11 Ru4 177.9(8) . . ? O12 C12 Ru5 174.9(8) . . ? O13 C13 Ru5 173.2(8) . . ? O14 C14 Ru5 177.3(7) . . ? C20 C15 C16 119.7(7) . . ? C20 C15 P1 119.5(6) . . ? C16 C15 P1 120.8(6) . . ? C17 C16 C15 118.8(8) . . ? C17 C16 H16 120.7 . . ? C15 C16 H16 120.5 . . ? C18 C17 C16 120.7(9) . . ? C18 C17 H17 120.1 . . ? C16 C17 H17 119.2 . . ? C17 C18 C19 121.8(8) . . ? C17 C18 H18 121.9 . . ? C19 C18 H18 116.2 . . ? C18 C19 C20 120.0(9) . . ? C18 C19 H19 119.2 . . ? C20 C19 H19 120.6 . . ? C19 C20 C15 119.0(8) . . ? C19 C20 H20 122.7 . . ? C15 C20 H20 118.2 . . ? C26 C21 C22 120.0(7) . . ? C26 C21 P1 119.8(6) . . ? C22 C21 P1 120.2(6) . . ? C23 C22 C21 119.2(8) . . ? C23 C22 H22 119.6 . . ? C21 C22 H22 121.3 . . ? C24 C23 C22 120.5(8) . . ? C24 C23 H23 120.1 . . ? C22 C23 H23 119.4 . . ? C23 C24 C25 121.1(9) . . ? C23 C24 H24 119.3 . . ? C25 C24 H24 119.7 . . ? C24 C25 C26 119.1(9) . . ? C24 C25 H25 119.7 . . ? C26 C25 H25 121.2 . . ? C21 C26 C25 120.2(8) . . ? C21 C26 H26 119.4 . . ? C25 C26 H26 120.3 . . ? C28 C27 C32 119.0(7) . . ? C28 C27 P1 119.6(5) . . ? C32 C27 P1 121.4(6) . . ? C27 C28 C29 119.7(8) . . ? C27 C28 H28 119.4 . . ? C29 C28 H28 121.0 . . ? C30 C29 C28 121.2(9) . . ? C30 C29 H29 119.5 . . ? C28 C29 H29 119.2 . . ? C29 C30 C31 119.6(9) . . ? C29 C30 H30 121.3 . . ? C31 C30 H30 119.1 . . ? C30 C31 C32 121.8(9) . . ? C30 C31 H31 118.0 . . ? C32 C31 H31 120.1 . . ? C31 C32 C27 118.6(9) . . ? C31 C32 H32 122.6 . . ? C27 C32 H32 118.6 . . ? C38 C33 C34 118.2(7) . . ? C38 C33 P1 121.6(6) . . ? C34 C33 P1 120.0(6) . . ? C33 C34 C35 119.4(8) . . ? C33 C34 H34 120.0 . . ? C35 C34 H34 120.5 . . ? C36 C35 C34 121.3(8) . . ? C36 C35 H35 118.9 . . ? C34 C35 H35 119.8 . . ? C35 C36 C37 119.0(9) . . ? C35 C36 H36 120.2 . . ? C37 C36 H36 120.7 . . ? C38 C37 C36 122.0(8) . . ? C38 C37 H37 118.8 . . ? C36 C37 H37 119.2 . . ? C37 C38 C33 120.1(8) . . ? C37 C38 H38 119.5 . . ? C33 C38 H38 120.4 . . ? C40 C39 C44 120.2(7) . . ? C40 C39 P2 121.4(6) . . ? C44 C39 P2 118.4(5) . . ? C39 C40 C41 118.9(8) . . ? C39 C40 H40 120.5 . . ? C41 C40 H40 120.5 . . ? C42 C41 C40 121.0(8) . . ? C42 C41 H41 117.8 . . ? C40 C41 H41 121.1 . . ? C41 C42 C43 120.4(9) . . ? C41 C42 H42 120.4 . . ? C43 C42 H42 119.2 . . ? C42 C43 C44 119.4(9) . . ? C42 C43 H43 122.1 . . ? C44 C43 H43 118.4 . . ? C43 C44 C39 120.0(8) . . ? C43 C44 H44 121.6 . . ? C39 C44 H44 118.3 . . ? C50 C45 C46 118.3(6) . . ? C50 C45 P2 121.8(5) . . ? C46 C45 P2 119.9(5) . . ? C47 C46 C45 120.6(6) . . ? C47 C46 H46 119.7 . . ? C45 C46 H46 119.7 . . ? C48 C47 C46 120.2(7) . . ? C48 C47 H47 119.4 . . ? C46 C47 H47 120.4 . . ? C47 C48 C49 120.7(7) . . ? C47 C48 H48 121.0 . . ? C49 C48 H48 118.3 . . ? C48 C49 C50 119.6(7) . . ? C48 C49 H49 120.1 . . ? C50 C49 H49 120.2 . . ? C45 C50 C49 120.6(7) . . ? C45 C50 H50 119.5 . . ? C49 C50 H50 119.8 . . ? C52 C51 C56 119.9(6) . . ? C52 C51 P2 122.7(5) . . ? C56 C51 P2 117.4(5) . . ? C51 C52 C53 119.9(6) . . ? C51 C52 H52 119.6 . . ? C53 C52 H52 120.5 . . ? C54 C53 C52 120.8(7) . . ? C54 C53 H53 119.5 . . ? C52 C53 H53 119.7 . . ? C55 C54 C53 120.0(7) . . ? C55 C54 H54 120.9 . . ? C53 C54 H54 119.1 . . ? C54 C55 C56 120.8(7) . . ? C54 C55 H55 120.3 . . ? C56 C55 H55 118.9 . . ? C51 C56 C55 118.7(7) . . ? C51 C56 H56 120.2 . . ? C55 C56 H56 121.1 . . ? C62 C57 C58 118.8(7) . . ? C62 C57 P2 120.7(6) . . ? C58 C57 P2 120.5(5) . . ? C59 C58 C57 119.3(7) . . ? C59 C58 H58 120.9 . . ? C57 C58 H58 119.8 . . ? C60 C59 C58 121.0(8) . . ? C60 C59 H59 118.7 . . ? C58 C59 H59 120.3 . . ? C59 C60 C61 120.4(8) . . ? C59 C60 H60 121.4 . . ? C61 C60 H60 118.2 . . ? C60 C61 C62 120.3(8) . . ? C60 C61 H61 120.3 . . ? C62 C61 H61 119.3 . . ? C57 C62 C61 120.3(8) . . ? C57 C62 H62 119.2 . . ? C61 C62 H62 120.5 . . ? Cl2 C63 Cl1 109.7(8) . . ? Cl2 C63 H63A 109.7 . . ? Cl1 C63 H63A 109.7 . . ? Cl2 C63 H63B 109.7 . . ? Cl1 C63 H63B 109.7 . . ? H63A C63 H63B 108.2 . . ? _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.977 _refine_diff_density_max 1.238 _refine_diff_density_min -1.459 _refine_diff_density_rms 0.320 #=============================================END # Attachment 'compound_2a.cif' data_compound_2a #TrackingRef 'Te-Ru-CuX-cif-all-Dalton.cif' _database_code_depnum_ccdc_archive 'CCDC 747386' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C62 H40 Cl Cu O14 P2 Ru5 Te' _chemical_formula_sum 'C62 H40 Cl Cu O14 P2 Ru5 Te' _chemical_formula_weight 1802.82 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.14650(10) _cell_length_b 44.5001(3) _cell_length_c 14.90140(10) _cell_angle_alpha 90.00 _cell_angle_beta 109.38 _cell_angle_gamma 90.00 _cell_volume 6347.09(9) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 51357 _cell_measurement_theta_min 2.037 _cell_measurement_theta_max 25.028 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.887 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3488 _exptl_absorpt_coefficient_mu 2.094 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5479 _exptl_absorpt_correction_T_max 0.6867 _exptl_absorpt_process_details ; ? ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 43529 _diffrn_reflns_av_R_equivalents 0.0397 _diffrn_reflns_av_sigmaI/netI 0.0307 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -49 _diffrn_reflns_limit_k_max 52 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.14 _diffrn_reflns_theta_max 25.03 _reflns_number_total 10609 _reflns_number_gt 8985 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.0521P)^2^+2.6992P] 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 fixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10609 _refine_ls_number_parameters 775 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0447 _refine_ls_R_factor_gt 0.0328 _refine_ls_wR_factor_ref 0.0985 _refine_ls_wR_factor_gt 0.0888 _refine_ls_goodness_of_fit_ref 1.153 _refine_ls_restrained_S_all 1.153 _refine_ls_shift/su_max 0.001 _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 Te1 Te 0.13588(3) 0.087663(7) 0.334055(19) 0.04467(9) Uani 1 1 d . . . Ru1 Ru 0.37023(4) 0.109260(9) 0.46077(2) 0.04407(11) Uani 1 1 d . . . Ru2 Ru 0.19442(4) 0.146023(9) 0.31421(2) 0.04650(11) Uani 1 1 d . . . Ru3 Ru -0.04426(4) 0.130088(8) 0.36062(2) 0.04396(11) Uani 1 1 d . . . Ru4 Ru 0.11212(4) 0.090989(8) 0.50760(2) 0.04115(10) Uani 1 1 d . . . Ru5 Ru 0.19347(4) 0.152748(8) 0.50826(2) 0.04310(10) Uani 1 1 d . . . Cu1 Cu 0.34903(6) 0.108791(14) 0.63184(4) 0.05240(16) Uani 1 1 d . . . Cl1 Cl 0.48607(14) 0.09837(3) 0.77619(8) 0.0650(3) Uani 1 1 d . . . P1 P -0.17835(11) -0.00561(3) 0.14022(7) 0.0406(3) Uani 1 1 d . . . P2 P -0.18138(14) -0.20612(3) 0.07187(9) 0.0567(3) Uani 1 1 d . . . O1 O 0.4797(5) 0.04584(10) 0.5022(3) 0.0917(13) Uani 1 1 d . . . O2 O 0.6254(4) 0.13912(11) 0.6010(3) 0.0936(14) Uani 1 1 d . . . O3 O 0.5172(4) 0.11907(13) 0.3167(3) 0.1161(19) Uani 1 1 d . . . O4 O 0.3782(6) 0.20037(11) 0.3339(4) 0.1152(17) Uani 1 1 d . . . O5 O 0.1970(5) 0.13664(9) 0.1147(3) 0.0841(12) Uani 1 1 d . . . O6 O -0.0693(4) 0.17952(9) 0.2094(3) 0.0744(10) Uani 1 1 d . . . O7 O -0.2856(4) 0.10132(9) 0.2070(3) 0.0726(10) Uani 1 1 d . . . O8 O -0.2348(5) 0.17670(10) 0.3980(3) 0.1005(15) Uani 1 1 d . . . O9 O -0.1949(4) 0.09424(9) 0.4795(3) 0.0708(10) Uani 1 1 d . . . O10 O 0.1050(5) 0.02316(9) 0.5082(3) 0.0848(12) Uani 1 1 d . . . O11 O 0.1148(4) 0.09093(10) 0.7109(2) 0.0782(11) Uani 1 1 d . . . O12 O -0.0087(5) 0.15874(10) 0.6186(3) 0.0933(14) Uani 1 1 d . . . O13 O 0.4211(4) 0.17902(10) 0.6786(3) 0.0924(13) Uani 1 1 d . . . O14 O 0.1185(6) 0.21551(10) 0.4311(3) 0.1079(17) Uani 1 1 d . . . C1 C 0.4399(5) 0.06977(13) 0.4879(3) 0.0595(13) Uani 1 1 d . . . C2 C 0.5239(6) 0.12856(12) 0.5522(4) 0.0622(13) Uani 1 1 d . . . C3 C 0.4496(6) 0.11720(16) 0.3646(4) 0.0808(18) Uani 1 1 d . . . C4 C 0.3068(6) 0.18041(14) 0.3279(4) 0.0720(15) Uani 1 1 d . . . C5 C 0.1973(5) 0.13992(11) 0.1905(3) 0.0550(12) Uani 1 1 d . . . C6 C -0.0005(5) 0.16241(11) 0.2642(3) 0.0527(11) Uani 1 1 d . . . C7 C -0.1948(5) 0.11213(11) 0.2641(3) 0.0498(11) Uani 1 1 d . . . C8 C -0.1597(6) 0.15909(12) 0.3860(4) 0.0626(13) Uani 1 1 d . . . C9 C -0.0915(5) 0.09966(11) 0.4651(3) 0.0532(12) Uani 1 1 d . . . C10 C 0.1066(5) 0.04877(12) 0.5076(3) 0.0533(12) Uani 1 1 d . . . C11 C 0.1245(5) 0.09206(11) 0.6361(3) 0.0554(12) Uani 1 1 d . . . C12 C 0.0658(6) 0.15527(12) 0.5756(4) 0.0653(14) Uani 1 1 d . . . C13 C 0.3431(6) 0.16733(12) 0.6129(4) 0.0614(13) Uani 1 1 d . . . C14 C 0.1482(6) 0.19117(13) 0.4554(4) 0.0691(15) Uani 1 1 d . . . C15 C -0.0134(4) -0.02176(10) 0.2080(3) 0.0408(10) Uani 1 1 d . . . C16 C 0.0643(5) -0.03705(12) 0.1619(3) 0.0594(13) Uani 1 1 d . . . H16 H 0.0315 -0.0380 0.0936 0.071 Uiso 1 1 d R . . C17 C 0.1854(5) -0.05149(13) 0.2133(4) 0.0682(14) Uani 1 1 d . . . H17 H 0.2404 -0.0614 0.1806 0.082 Uiso 1 1 d R . . C18 C 0.2304(5) -0.05059(13) 0.3104(4) 0.0709(15) Uani 1 1 d . . . H18 H 0.3128 -0.0615 0.3456 0.085 Uiso 1 1 d R . . C19 C 0.1568(6) -0.03472(15) 0.3570(4) 0.0761(17) Uani 1 1 d . . . H19 H 0.1896 -0.0341 0.4252 0.091 Uiso 1 1 d R . . C20 C 0.0347(5) -0.02021(12) 0.3063(3) 0.0594(13) Uani 1 1 d . . . H20 H -0.0163 -0.0086 0.3382 0.071 Uiso 1 1 d R . . C21 C -0.2608(4) -0.03137(10) 0.0451(3) 0.0436(10) Uani 1 1 d . . . C22 C -0.3100(5) -0.02198(12) -0.0483(3) 0.0562(12) Uani 1 1 d . . . H22 H -0.3033 -0.0012 -0.0630 0.067 Uiso 1 1 d R . . C23 C -0.3727(5) -0.04259(15) -0.1204(4) 0.0716(15) Uani 1 1 d . . . H23 H -0.4043 -0.0359 -0.1853 0.086 Uiso 1 1 d R . . C24 C -0.3871(5) -0.07181(15) -0.0994(4) 0.0732(16) Uani 1 1 d . . . H24 H -0.4287 -0.0858 -0.1502 0.088 Uiso 1 1 d R . . C25 C -0.3381(6) -0.08140(13) -0.0060(4) 0.0719(15) Uani 1 1 d . . . H25 H -0.3509 -0.1020 0.0080 0.086 Uiso 1 1 d R . . C26 C -0.2741(5) -0.06142(11) 0.0664(3) 0.0571(12) Uani 1 1 d . . . H26 H -0.2399 -0.0679 0.1315 0.069 Uiso 1 1 d R . . C27 C -0.2801(4) -0.00004(10) 0.2173(3) 0.0430(10) Uani 1 1 d . . . C28 C -0.3671(5) -0.02262(11) 0.2302(3) 0.0564(12) Uani 1 1 d . . . H28 H -0.3792 -0.0403 0.1916 0.068 Uiso 1 1 d R . . C29 C -0.4330(6) -0.01882(13) 0.2966(4) 0.0716(15) Uani 1 1 d . . . H29 H -0.4937 -0.0340 0.3067 0.086 Uiso 1 1 d R . . C30 C -0.4126(6) 0.00678(13) 0.3500(4) 0.0663(14) Uani 1 1 d . . . H30 H -0.4586 0.0099 0.3961 0.080 Uiso 1 1 d R . . C31 C -0.3275(6) 0.02907(12) 0.3385(3) 0.0617(13) Uani 1 1 d . . . H31 H -0.3132 0.0469 0.3771 0.074 Uiso 1 1 d R . . C32 C -0.2602(5) 0.02570(11) 0.2721(3) 0.0535(12) Uani 1 1 d . . . H32 H -0.2006 0.0413 0.2632 0.064 Uiso 1 1 d R . . C33 C -0.1560(5) 0.03030(10) 0.0934(3) 0.0453(10) Uani 1 1 d . . . C34 C -0.2745(5) 0.04741(11) 0.0459(3) 0.0585(13) Uani 1 1 d . . . H34 H -0.3655 0.0394 0.0381 0.070 Uiso 1 1 d R . . C35 C -0.2593(7) 0.07534(13) 0.0113(4) 0.0735(16) Uani 1 1 d . . . H35 H -0.3388 0.0875 -0.0213 0.088 Uiso 1 1 d R . . C36 C -0.1277(8) 0.08663(12) 0.0249(4) 0.0752(17) Uani 1 1 d . . . H36 H -0.1169 0.1059 -0.0004 0.090 Uiso 1 1 d R . . C37 C -0.0107(7) 0.07018(12) 0.0717(4) 0.0661(14) Uani 1 1 d . . . H37 H 0.0807 0.0784 0.0819 0.079 Uiso 1 1 d R . . C38 C -0.0244(5) 0.04202(11) 0.1060(3) 0.0528(12) Uani 1 1 d . . . H38 H 0.0570 0.0302 0.1373 0.063 Uiso 1 1 d R . . C39 C -0.0363(6) -0.18054(14) 0.1046(4) 0.0676(15) Uani 1 1 d . . . C40 C -0.0464(7) -0.15248(16) 0.1365(4) 0.089(2) Uani 1 1 d . . . H40 H -0.1368 -0.1453 0.1339 0.107 Uiso 1 1 d R . . C41 C 0.0708(11) -0.1344(2) 0.1709(5) 0.120(3) Uani 1 1 d . . . H41 H 0.0633 -0.1141 0.1902 0.144 Uiso 1 1 d R . . C42 C 0.1968(10) -0.1453(3) 0.1735(5) 0.125(4) Uani 1 1 d . . . H42 H 0.2816 -0.1342 0.2009 0.150 Uiso 1 1 d R . . C43 C 0.2100(9) -0.1732(3) 0.1424(7) 0.139(4) Uani 1 1 d . . . H43 H 0.3026 -0.1792 0.1464 0.167 Uiso 1 1 d R . . C44 C 0.0933(7) -0.19161(18) 0.1062(5) 0.111(3) Uani 1 1 d . . . H44 H 0.0975 -0.2117 0.0839 0.133 Uiso 1 1 d R . . C45 C -0.1602(5) -0.23297(12) -0.0115(4) 0.0627(13) Uani 1 1 d . . . C46 C -0.1369(7) -0.22273(15) -0.0937(5) 0.0878(19) Uani 1 1 d . . . H46 H -0.1265 -0.2016 -0.1018 0.105 Uiso 1 1 d R . . C47 C -0.1291(8) -0.2432(2) -0.1601(5) 0.115(3) Uani 1 1 d . . . H47 H -0.1100 -0.2368 -0.2161 0.138 Uiso 1 1 d R . . C48 C -0.1453(8) -0.2735(2) -0.1477(6) 0.114(3) Uani 1 1 d . . . H48 H -0.1459 -0.2875 -0.1966 0.137 Uiso 1 1 d R . . C49 C -0.1668(8) -0.28330(17) -0.0661(6) 0.110(2) Uani 1 1 d . . . H49 H -0.1732 -0.3047 -0.0591 0.132 Uiso 1 1 d R . . C50 C -0.1748(7) -0.26338(13) 0.0007(5) 0.0799(17) Uani 1 1 d . . . H50 H -0.1912 -0.2701 0.0573 0.096 Uiso 1 1 d R . . C51 C -0.1881(5) -0.22419(12) 0.1776(4) 0.0601(13) Uani 1 1 d . . . C52 C -0.0781(6) -0.22261(13) 0.2616(4) 0.0740(16) Uani 1 1 d . . . H52 H 0.0033 -0.2112 0.2640 0.089 Uiso 1 1 d R . . C53 C -0.0865(8) -0.23716(16) 0.3417(5) 0.099(2) Uani 1 1 d . . . H53 H -0.0074 -0.2367 0.3992 0.119 Uiso 1 1 d R . . C54 C -0.2042(10) -0.25289(16) 0.3367(6) 0.103(2) Uani 1 1 d . . . H54 H -0.2123 -0.2617 0.3935 0.124 Uiso 1 1 d R . . C55 C -0.3137(8) -0.25457(15) 0.2535(6) 0.097(2) Uani 1 1 d . . . H55 H -0.3928 -0.2668 0.2509 0.116 Uiso 1 1 d R . . C56 C -0.3066(6) -0.24019(13) 0.1740(4) 0.0779(16) Uani 1 1 d . . . H56 H -0.3857 -0.2411 0.1166 0.094 Uiso 1 1 d R . . C57 C -0.3444(5) -0.18641(11) 0.0203(3) 0.0544(12) Uani 1 1 d . . . C58 C -0.4184(6) -0.18809(13) -0.0749(4) 0.0695(14) Uani 1 1 d . . . H58 H -0.3842 -0.2004 -0.1153 0.083 Uiso 1 1 d R . . C59 C -0.5448(7) -0.17289(16) -0.1105(5) 0.092(2) Uani 1 1 d . . . H59 H -0.5927 -0.1733 -0.1779 0.110 Uiso 1 1 d R . . C60 C -0.5964(7) -0.15665(15) -0.0529(6) 0.093(2) Uani 1 1 d . . . H60 H -0.6861 -0.1472 -0.0785 0.111 Uiso 1 1 d R . . C61 C -0.5228(7) -0.15473(13) 0.0407(5) 0.0836(18) Uani 1 1 d . . . H61 H -0.5582 -0.1427 0.0811 0.100 Uiso 1 1 d R . . C62 C -0.3980(6) -0.16957(12) 0.0794(4) 0.0679(14) Uani 1 1 d . . . H62 H -0.3465 -0.1686 0.1462 0.082 Uiso 1 1 d 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 Te1 0.04888(19) 0.04588(19) 0.03551(16) -0.00389(12) 0.00898(13) 0.00306(13) Ru1 0.0388(2) 0.0543(2) 0.03694(19) 0.00112(16) 0.00967(15) 0.00391(16) Ru2 0.0507(2) 0.0501(2) 0.03754(19) 0.00441(16) 0.01308(16) -0.00079(17) Ru3 0.0393(2) 0.0486(2) 0.03995(19) -0.00125(16) 0.00780(15) 0.00456(16) Ru4 0.0417(2) 0.0438(2) 0.03433(18) 0.00059(15) 0.00769(15) -0.00381(15) Ru5 0.0492(2) 0.0401(2) 0.03798(19) -0.00401(15) 0.01161(16) -0.00203(16) Cu1 0.0497(3) 0.0651(4) 0.0357(3) -0.0002(3) 0.0052(2) -0.0046(3) Cl1 0.0642(8) 0.0718(9) 0.0431(6) 0.0052(6) -0.0033(5) -0.0151(7) P1 0.0429(6) 0.0435(7) 0.0344(5) 0.0003(5) 0.0115(5) -0.0023(5) P2 0.0543(8) 0.0545(8) 0.0603(8) 0.0020(6) 0.0175(6) -0.0115(6) O1 0.102(3) 0.077(3) 0.084(3) -0.001(2) 0.015(2) 0.037(3) O2 0.062(3) 0.119(4) 0.087(3) -0.021(3) 0.007(2) -0.034(2) O3 0.063(3) 0.219(6) 0.076(3) 0.041(3) 0.036(2) 0.017(3) O4 0.121(4) 0.101(4) 0.114(4) -0.003(3) 0.027(3) -0.059(3) O5 0.132(4) 0.077(3) 0.055(2) 0.001(2) 0.047(2) -0.006(2) O6 0.073(2) 0.072(3) 0.072(2) 0.030(2) 0.016(2) 0.021(2) O7 0.054(2) 0.087(3) 0.062(2) -0.015(2) 0.0000(19) -0.007(2) O8 0.094(3) 0.092(3) 0.118(4) -0.016(3) 0.038(3) 0.041(3) O9 0.053(2) 0.090(3) 0.071(2) 0.016(2) 0.0227(19) 0.0012(19) O10 0.113(3) 0.050(3) 0.094(3) 0.000(2) 0.037(3) -0.008(2) O11 0.076(3) 0.117(3) 0.044(2) 0.005(2) 0.0227(18) -0.009(2) O12 0.109(3) 0.098(3) 0.098(3) -0.024(2) 0.069(3) -0.007(3) O13 0.089(3) 0.083(3) 0.080(3) -0.027(2) -0.005(2) -0.022(2) O14 0.183(5) 0.056(3) 0.082(3) 0.013(2) 0.041(3) 0.030(3) C1 0.056(3) 0.066(4) 0.051(3) -0.004(3) 0.009(2) 0.015(3) C2 0.060(3) 0.069(4) 0.059(3) -0.001(3) 0.021(3) -0.001(3) C3 0.059(4) 0.132(6) 0.050(3) 0.008(3) 0.018(3) -0.015(3) C4 0.071(4) 0.080(4) 0.058(3) 0.002(3) 0.013(3) -0.010(3) C5 0.067(3) 0.049(3) 0.052(3) 0.005(2) 0.025(3) -0.002(2) C6 0.053(3) 0.053(3) 0.052(3) -0.002(2) 0.017(2) 0.000(2) C7 0.049(3) 0.059(3) 0.040(2) 0.002(2) 0.014(2) 0.004(2) C8 0.059(3) 0.063(4) 0.060(3) -0.005(3) 0.012(3) 0.005(3) C9 0.051(3) 0.058(3) 0.046(3) 0.001(2) 0.010(2) 0.000(2) C10 0.054(3) 0.053(3) 0.050(3) 0.002(2) 0.015(2) -0.009(2) C11 0.051(3) 0.066(3) 0.043(3) 0.004(2) 0.009(2) -0.004(2) C12 0.075(4) 0.058(3) 0.065(3) -0.012(3) 0.026(3) -0.003(3) C13 0.060(3) 0.056(3) 0.064(3) -0.006(3) 0.016(3) -0.006(3) C14 0.099(4) 0.056(4) 0.047(3) 0.002(3) 0.017(3) 0.009(3) C15 0.043(2) 0.046(3) 0.032(2) 0.0022(18) 0.0099(18) -0.0047(19) C16 0.055(3) 0.076(4) 0.045(3) -0.006(2) 0.015(2) 0.011(3) C17 0.049(3) 0.080(4) 0.071(3) -0.014(3) 0.013(3) 0.008(3) C18 0.046(3) 0.088(4) 0.066(3) 0.009(3) 0.000(3) 0.007(3) C19 0.058(3) 0.119(5) 0.042(3) 0.008(3) 0.004(2) 0.006(3) C20 0.052(3) 0.084(4) 0.041(2) -0.004(3) 0.014(2) 0.000(3) C21 0.036(2) 0.053(3) 0.039(2) -0.004(2) 0.0085(18) -0.001(2) C22 0.050(3) 0.065(3) 0.047(3) 0.003(2) 0.005(2) 0.008(2) C23 0.060(3) 0.090(5) 0.046(3) -0.012(3) -0.008(2) 0.006(3) C24 0.051(3) 0.092(5) 0.067(4) -0.034(3) 0.005(3) -0.006(3) C25 0.068(4) 0.060(3) 0.090(4) -0.021(3) 0.030(3) -0.014(3) C26 0.069(3) 0.052(3) 0.052(3) -0.006(2) 0.022(2) -0.006(3) C27 0.042(2) 0.046(3) 0.040(2) 0.003(2) 0.0129(19) 0.002(2) C28 0.063(3) 0.054(3) 0.058(3) -0.005(2) 0.028(3) -0.007(2) C29 0.077(4) 0.072(4) 0.083(4) 0.000(3) 0.049(3) -0.010(3) C30 0.074(4) 0.075(4) 0.061(3) -0.002(3) 0.038(3) 0.004(3) C31 0.075(4) 0.065(4) 0.049(3) -0.008(2) 0.027(3) 0.009(3) C32 0.059(3) 0.049(3) 0.052(3) -0.003(2) 0.017(2) -0.006(2) C33 0.054(3) 0.045(3) 0.038(2) 0.0013(19) 0.017(2) -0.001(2) C34 0.067(3) 0.056(3) 0.053(3) 0.005(2) 0.020(2) 0.002(3) C35 0.107(5) 0.060(4) 0.051(3) 0.012(3) 0.023(3) 0.022(3) C36 0.129(6) 0.049(3) 0.055(3) 0.000(3) 0.040(4) -0.012(4) C37 0.090(4) 0.059(4) 0.057(3) -0.008(3) 0.033(3) -0.022(3) C38 0.062(3) 0.051(3) 0.045(2) -0.004(2) 0.018(2) -0.012(2) C39 0.056(3) 0.072(4) 0.066(3) 0.015(3) 0.009(3) -0.023(3) C40 0.097(5) 0.094(5) 0.080(4) -0.014(4) 0.035(4) -0.049(4) C41 0.153(8) 0.132(7) 0.077(5) -0.021(4) 0.041(5) -0.098(7) C42 0.103(6) 0.180(10) 0.072(4) 0.029(5) 0.003(4) -0.092(7) C43 0.073(5) 0.166(9) 0.164(9) 0.067(8) 0.019(5) -0.042(6) C44 0.075(5) 0.115(6) 0.135(7) 0.039(5) 0.027(4) -0.022(4) C45 0.047(3) 0.065(4) 0.075(3) 0.004(3) 0.020(3) 0.005(3) C46 0.109(5) 0.079(4) 0.093(4) 0.015(4) 0.057(4) 0.017(4) C47 0.126(7) 0.143(8) 0.099(5) 0.002(5) 0.067(5) 0.044(6) C48 0.117(6) 0.115(7) 0.113(6) -0.031(5) 0.041(5) 0.035(5) C49 0.130(7) 0.072(5) 0.134(7) -0.020(5) 0.052(6) 0.012(4) C50 0.094(4) 0.059(4) 0.095(4) 0.003(3) 0.042(4) 0.010(3) C51 0.064(3) 0.052(3) 0.064(3) 0.002(2) 0.021(3) -0.011(2) C52 0.079(4) 0.075(4) 0.065(3) 0.010(3) 0.020(3) -0.011(3) C53 0.121(6) 0.099(5) 0.071(4) 0.018(4) 0.024(4) 0.005(5) C54 0.144(7) 0.080(5) 0.107(6) 0.024(4) 0.072(6) 0.005(5) C55 0.101(5) 0.082(5) 0.125(6) 0.011(4) 0.060(5) -0.020(4) C56 0.077(4) 0.078(4) 0.084(4) 0.007(3) 0.033(3) -0.021(3) C57 0.057(3) 0.047(3) 0.059(3) 0.001(2) 0.019(2) -0.005(2) C58 0.074(4) 0.067(4) 0.064(3) -0.003(3) 0.019(3) 0.002(3) C59 0.088(5) 0.095(5) 0.076(4) 0.004(4) 0.005(4) 0.016(4) C60 0.080(5) 0.084(5) 0.112(6) 0.013(4) 0.030(4) 0.021(4) C61 0.092(5) 0.061(4) 0.108(5) 0.001(4) 0.048(4) 0.010(3) C62 0.073(4) 0.068(4) 0.065(3) -0.007(3) 0.026(3) -0.010(3) _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 Te1 Ru1 2.6764(4) . ? Te1 Ru4 2.6799(4) . ? Te1 Ru2 2.7021(5) . ? Te1 Ru3 2.7463(4) . ? Ru1 C1 1.887(6) . ? Ru1 C3 1.896(5) . ? Ru1 C2 1.901(6) . ? Ru1 Cu1 2.6284(6) . ? Ru1 Ru2 2.8360(5) . ? Ru1 Ru5 2.8818(5) . ? Ru1 Ru4 3.0364(5) . ? Ru2 C5 1.873(5) . ? Ru2 C4 1.878(6) . ? Ru2 C6 2.005(5) . ? Ru2 Ru3 2.8209(5) . ? Ru2 Ru5 2.9102(5) . ? Ru3 C8 1.864(5) . ? Ru3 C7 1.893(5) . ? Ru3 C6 2.180(5) . ? Ru3 C9 2.232(5) . ? Ru3 Ru4 2.8348(5) . ? Ru3 Ru5 2.8554(5) . ? Ru4 C11 1.878(5) . ? Ru4 C10 1.880(5) . ? Ru4 C9 1.988(5) . ? Ru4 Cu1 2.6229(6) . ? Ru4 Ru5 2.8686(5) . ? Ru5 C14 1.875(6) . ? Ru5 C12 1.887(6) . ? Ru5 C13 1.894(6) . ? Ru5 Cu1 2.7893(7) . ? Cu1 Cl1 2.1888(13) . ? Cu1 C11 2.417(5) . ? P1 C33 1.788(4) . ? P1 C15 1.793(4) . ? P1 C27 1.798(4) . ? P1 C21 1.799(4) . ? P2 C45 1.788(6) . ? P2 C51 1.790(5) . ? P2 C39 1.795(5) . ? P2 C57 1.803(5) . ? O1 C1 1.134(6) . ? O2 C2 1.146(6) . ? O3 C3 1.145(6) . ? O4 C4 1.131(7) . ? O5 C5 1.139(5) . ? O6 C6 1.165(5) . ? O7 C7 1.133(5) . ? O8 C8 1.148(6) . ? O9 C9 1.163(5) . ? O10 C10 1.140(6) . ? O11 C11 1.152(5) . ? O12 C12 1.151(6) . ? O13 C13 1.158(6) . ? O14 C14 1.150(6) . ? C15 C20 1.383(6) . ? C15 C16 1.385(6) . ? C16 C17 1.373(7) . ? C16 H16 0.9610 . ? C17 C18 1.366(7) . ? C17 H17 0.9609 . ? C18 C19 1.373(8) . ? C18 H18 0.9583 . ? C19 C20 1.379(7) . ? C19 H19 0.9591 . ? C20 H20 0.9610 . ? C21 C22 1.378(6) . ? C21 C26 1.391(6) . ? C22 C23 1.395(7) . ? C22 H22 0.9588 . ? C23 C24 1.357(8) . ? C23 H23 0.9598 . ? C24 C25 1.381(8) . ? C24 H24 0.9630 . ? C25 C26 1.383(7) . ? C25 H25 0.9585 . ? C26 H26 0.9601 . ? C27 C32 1.382(6) . ? C27 C28 1.392(6) . ? C28 C29 1.376(6) . ? C28 H28 0.9589 . ? C29 C30 1.365(7) . ? C29 H29 0.9597 . ? C30 C31 1.362(7) . ? C30 H30 0.9600 . ? C31 C32 1.385(6) . ? C31 H31 0.9612 . ? C32 H32 0.9583 . ? C33 C38 1.387(6) . ? C33 C34 1.401(6) . ? C34 C35 1.373(7) . ? C34 H34 0.9600 . ? C35 C36 1.378(8) . ? C35 H35 0.9599 . ? C36 C37 1.372(8) . ? C36 H36 0.9587 . ? C37 C38 1.377(7) . ? C37 H37 0.9606 . ? C38 H38 0.9591 . ? C39 C40 1.352(8) . ? C39 C44 1.397(9) . ? C40 C41 1.387(9) . ? C40 H40 0.9602 . ? C41 C42 1.356(13) . ? C41 H41 0.9587 . ? C42 C43 1.348(13) . ? C42 H42 0.9581 . ? C43 C44 1.394(10) . ? C43 H43 0.9594 . ? C44 H44 0.9600 . ? C45 C50 1.380(8) . ? C45 C46 1.397(7) . ? C46 C47 1.367(9) . ? C46 H46 0.9570 . ? C47 C48 1.380(11) . ? C47 H47 0.9604 . ? C48 C49 1.374(10) . ? C48 H48 0.9572 . ? C49 C50 1.356(9) . ? C49 H49 0.9626 . ? C50 H50 0.9597 . ? C51 C52 1.375(7) . ? C51 C56 1.383(7) . ? C52 C53 1.385(8) . ? C52 H52 0.9598 . ? C53 C54 1.365(10) . ? C53 H53 0.9604 . ? C54 C55 1.365(10) . ? C54 H54 0.9606 . ? C55 C56 1.368(8) . ? C55 H55 0.9590 . ? C56 H56 0.9601 . ? C57 C58 1.369(7) . ? C57 C62 1.397(7) . ? C58 C59 1.390(8) . ? C58 H58 0.9597 . ? C59 C60 1.353(9) . ? C59 H59 0.9599 . ? C60 C61 1.348(9) . ? C60 H60 0.9584 . ? C61 C62 1.374(8) . ? C61 H61 0.9592 . ? C62 H62 0.9595 . ? 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 Ru1 Te1 Ru4 69.065(12) . . ? Ru1 Te1 Ru2 63.641(13) . . ? Ru4 Te1 Ru2 98.393(13) . . ? Ru1 Te1 Ru3 97.437(14) . . ? Ru4 Te1 Ru3 62.977(12) . . ? Ru2 Te1 Ru3 62.357(13) . . ? C1 Ru1 C3 96.5(3) . . ? C1 Ru1 C2 96.2(2) . . ? C3 Ru1 C2 90.3(2) . . ? C1 Ru1 Cu1 85.98(14) . . ? C3 Ru1 Cu1 157.92(18) . . ? C2 Ru1 Cu1 67.67(15) . . ? C1 Ru1 Te1 89.92(15) . . ? C3 Ru1 Te1 91.98(17) . . ? C2 Ru1 Te1 173.24(16) . . ? Cu1 Ru1 Te1 109.995(18) . . ? C1 Ru1 Ru2 142.88(14) . . ? C3 Ru1 Ru2 68.09(19) . . ? C2 Ru1 Ru2 116.61(16) . . ? Cu1 Ru1 Ru2 121.229(19) . . ? Te1 Ru1 Ru2 58.620(12) . . ? C1 Ru1 Ru5 142.36(15) . . ? C3 Ru1 Ru5 121.0(2) . . ? C2 Ru1 Ru5 87.12(16) . . ? Cu1 Ru1 Ru5 60.615(16) . . ? Te1 Ru1 Ru5 86.260(13) . . ? Ru2 Ru1 Ru5 61.186(12) . . ? C1 Ru1 Ru4 89.51(16) . . ? C3 Ru1 Ru4 147.03(17) . . ? C2 Ru1 Ru4 121.40(15) . . ? Cu1 Ru1 Ru4 54.592(15) . . ? Te1 Ru1 Ru4 55.521(11) . . ? Ru2 Ru1 Ru4 87.786(14) . . ? Ru5 Ru1 Ru4 57.917(12) . . ? C5 Ru2 C4 91.0(2) . . ? C5 Ru2 C6 91.3(2) . . ? C4 Ru2 C6 103.4(2) . . ? C5 Ru2 Te1 92.53(14) . . ? C4 Ru2 Te1 156.72(18) . . ? C6 Ru2 Te1 99.47(14) . . ? C5 Ru2 Ru3 119.98(15) . . ? C4 Ru2 Ru3 135.85(18) . . ? C6 Ru2 Ru3 50.29(14) . . ? Te1 Ru2 Ru3 59.590(12) . . ? C5 Ru2 Ru1 117.59(15) . . ? C4 Ru2 Ru1 100.50(17) . . ? C6 Ru2 Ru1 141.87(14) . . ? Te1 Ru2 Ru1 57.740(12) . . ? Ru3 Ru2 Ru1 92.178(14) . . ? C5 Ru2 Ru5 177.48(15) . . ? C4 Ru2 Ru5 90.59(17) . . ? C6 Ru2 Ru5 90.20(13) . . ? Te1 Ru2 Ru5 85.226(13) . . ? Ru3 Ru2 Ru5 59.742(12) . . ? Ru1 Ru2 Ru5 60.184(12) . . ? C8 Ru3 C7 92.5(2) . . ? C8 Ru3 C6 87.5(2) . . ? C7 Ru3 C6 93.86(18) . . ? C8 Ru3 C9 89.1(2) . . ? C7 Ru3 C9 88.16(18) . . ? C6 Ru3 C9 176.05(18) . . ? C8 Ru3 Te1 176.66(16) . . ? C7 Ru3 Te1 90.47(14) . . ? C6 Ru3 Te1 93.89(13) . . ? C9 Ru3 Te1 89.48(13) . . ? C8 Ru3 Ru2 121.60(17) . . ? C7 Ru3 Ru2 117.51(13) . . ? C6 Ru3 Ru2 45.06(13) . . ? C9 Ru3 Ru2 136.39(13) . . ? Te1 Ru3 Ru2 58.053(12) . . ? C8 Ru3 Ru4 119.78(16) . . ? C7 Ru3 Ru4 115.57(14) . . ? C6 Ru3 Ru4 136.88(13) . . ? C9 Ru3 Ru4 44.24(13) . . ? Te1 Ru3 Ru4 57.367(11) . . ? Ru2 Ru3 Ru4 92.162(14) . . ? C8 Ru3 Ru5 91.51(16) . . ? C7 Ru3 Ru5 175.55(14) . . ? C6 Ru3 Ru5 88.28(13) . . ? C9 Ru3 Ru5 89.94(12) . . ? Te1 Ru3 Ru5 85.489(13) . . ? Ru2 Ru3 Ru5 61.684(12) . . ? Ru4 Ru3 Ru5 60.547(12) . . ? C11 Ru4 C10 91.0(2) . . ? C11 Ru4 C9 91.8(2) . . ? C10 Ru4 C9 99.6(2) . . ? C11 Ru4 Cu1 62.41(15) . . ? C10 Ru4 Cu1 108.80(15) . . ? C9 Ru4 Cu1 141.13(14) . . ? C11 Ru4 Te1 171.33(15) . . ? C10 Ru4 Te1 87.52(14) . . ? C9 Ru4 Te1 96.90(13) . . ? Cu1 Ru4 Te1 110.056(18) . . ? C11 Ru4 Ru3 127.11(15) . . ? C10 Ru4 Ru3 127.18(14) . . ? C9 Ru4 Ru3 51.57(14) . . ? Cu1 Ru4 Ru3 120.456(19) . . ? Te1 Ru4 Ru3 59.656(11) . . ? C11 Ru4 Ru5 92.89(15) . . ? C10 Ru4 Ru5 165.05(14) . . ? C9 Ru4 Ru5 94.73(14) . . ? Cu1 Ru4 Ru5 60.855(17) . . ? Te1 Ru4 Ru5 86.461(13) . . ? Ru3 Ru4 Ru5 60.082(12) . . ? C11 Ru4 Ru1 117.17(15) . . ? C10 Ru4 Ru1 107.19(14) . . ? C9 Ru4 Ru1 139.41(14) . . ? Cu1 Ru4 Ru1 54.760(15) . . ? Te1 Ru4 Ru1 55.414(11) . . ? Ru3 Ru4 Ru1 87.845(13) . . ? Ru5 Ru4 Ru1 58.340(12) . . ? C14 Ru5 C12 93.1(2) . . ? C14 Ru5 C13 92.9(2) . . ? C12 Ru5 C13 92.6(2) . . ? C14 Ru5 Cu1 157.38(18) . . ? C12 Ru5 Cu1 91.64(17) . . ? C13 Ru5 Cu1 64.74(16) . . ? C14 Ru5 Ru3 88.38(17) . . ? C12 Ru5 Ru3 82.95(16) . . ? C13 Ru5 Ru3 175.47(16) . . ? Cu1 Ru5 Ru3 114.163(18) . . ? C14 Ru5 Ru4 147.37(18) . . ? C12 Ru5 Ru4 79.12(16) . . ? C13 Ru5 Ru4 118.83(16) . . ? Cu1 Ru5 Ru4 55.216(15) . . ? Ru3 Ru5 Ru4 59.371(12) . . ? C14 Ru5 Ru1 126.51(17) . . ? C12 Ru5 Ru1 139.78(16) . . ? C13 Ru5 Ru1 92.17(16) . . ? Cu1 Ru5 Ru1 55.194(15) . . ? Ru3 Ru5 Ru1 90.522(14) . . ? Ru4 Ru5 Ru1 63.743(13) . . ? C14 Ru5 Ru2 75.96(15) . . ? C12 Ru5 Ru2 139.80(17) . . ? C13 Ru5 Ru2 125.95(16) . . ? Cu1 Ru5 Ru2 113.336(18) . . ? Ru3 Ru5 Ru2 58.575(12) . . ? Ru4 Ru5 Ru2 89.651(14) . . ? Ru1 Ru5 Ru2 58.630(12) . . ? Cl1 Cu1 C11 101.87(12) . . ? Cl1 Cu1 Ru4 139.84(4) . . ? C11 Cu1 Ru4 43.50(11) . . ? Cl1 Cu1 Ru1 136.48(5) . . ? C11 Cu1 Ru1 114.15(11) . . ? Ru4 Cu1 Ru1 70.649(17) . . ? Cl1 Cu1 Ru5 146.43(5) . . ? C11 Cu1 Ru5 84.35(12) . . ? Ru4 Cu1 Ru5 63.929(16) . . ? Ru1 Cu1 Ru5 64.191(16) . . ? C33 P1 C15 111.2(2) . . ? C33 P1 C27 107.5(2) . . ? C15 P1 C27 108.77(18) . . ? C33 P1 C21 110.4(2) . . ? C15 P1 C21 106.9(2) . . ? C27 P1 C21 112.1(2) . . ? C45 P2 C51 111.1(3) . . ? C45 P2 C39 109.6(3) . . ? C51 P2 C39 108.2(2) . . ? C45 P2 C57 109.5(2) . . ? C51 P2 C57 107.2(2) . . ? C39 P2 C57 111.1(3) . . ? O1 C1 Ru1 178.4(5) . . ? O2 C2 Ru1 172.1(5) . . ? O3 C3 Ru1 167.8(6) . . ? O4 C4 Ru2 176.6(6) . . ? O5 C5 Ru2 178.6(5) . . ? O6 C6 Ru2 141.8(4) . . ? O6 C6 Ru3 133.5(4) . . ? Ru2 C6 Ru3 84.65(19) . . ? O7 C7 Ru3 179.3(5) . . ? O8 C8 Ru3 177.2(5) . . ? O9 C9 Ru4 143.8(4) . . ? O9 C9 Ru3 132.0(4) . . ? Ru4 C9 Ru3 84.19(19) . . ? O10 C10 Ru4 179.2(5) . . ? O11 C11 Ru4 170.9(4) . . ? O11 C11 Cu1 115.0(4) . . ? Ru4 C11 Cu1 74.08(16) . . ? O12 C12 Ru5 175.4(5) . . ? O13 C13 Ru5 170.5(5) . . ? O14 C14 Ru5 173.3(5) . . ? C20 C15 C16 119.4(4) . . ? C20 C15 P1 120.8(3) . . ? C16 C15 P1 119.8(3) . . ? C17 C16 C15 120.3(4) . . ? C17 C16 H16 120.2 . . ? C15 C16 H16 119.5 . . ? C18 C17 C16 120.0(5) . . ? C18 C17 H17 120.3 . . ? C16 C17 H17 119.6 . . ? C17 C18 C19 120.3(5) . . ? C17 C18 H18 119.3 . . ? C19 C18 H18 120.4 . . ? C18 C19 C20 120.2(5) . . ? C18 C19 H19 119.7 . . ? C20 C19 H19 120.1 . . ? C19 C20 C15 119.7(5) . . ? C19 C20 H20 120.9 . . ? C15 C20 H20 119.4 . . ? C22 C21 C26 119.5(4) . . ? C22 C21 P1 121.4(4) . . ? C26 C21 P1 119.2(3) . . ? C21 C22 C23 119.9(5) . . ? C21 C22 H22 119.6 . . ? C23 C22 H22 120.5 . . ? C24 C23 C22 120.6(5) . . ? C24 C23 H23 120.3 . . ? C22 C23 H23 119.1 . . ? C23 C24 C25 119.9(5) . . ? C23 C24 H24 119.4 . . ? C25 C24 H24 120.6 . . ? C26 C25 C24 120.5(5) . . ? C26 C25 H25 120.5 . . ? C24 C25 H25 119.0 . . ? C25 C26 C21 119.7(5) . . ? C25 C26 H26 120.9 . . ? C21 C26 H26 119.4 . . ? C32 C27 C28 119.5(4) . . ? C32 C27 P1 119.3(3) . . ? C28 C27 P1 120.9(3) . . ? C29 C28 C27 119.5(5) . . ? C29 C28 H28 122.4 . . ? C27 C28 H28 118.1 . . ? C30 C29 C28 120.4(5) . . ? C30 C29 H29 118.5 . . ? C28 C29 H29 121.1 . . ? C31 C30 C29 121.0(5) . . ? C31 C30 H30 117.6 . . ? C29 C30 H30 121.4 . . ? C30 C31 C32 119.6(5) . . ? C30 C31 H31 120.1 . . ? C32 C31 H31 120.3 . . ? C27 C32 C31 120.1(4) . . ? C27 C32 H32 119.6 . . ? C31 C32 H32 120.3 . . ? C38 C33 C34 119.3(4) . . ? C38 C33 P1 121.6(4) . . ? C34 C33 P1 119.0(4) . . ? C35 C34 C33 119.8(5) . . ? C35 C34 H34 120.9 . . ? C33 C34 H34 119.3 . . ? C34 C35 C36 119.9(5) . . ? C34 C35 H35 121.5 . . ? C36 C35 H35 118.6 . . ? C37 C36 C35 120.9(5) . . ? C37 C36 H36 119.0 . . ? C35 C36 H36 120.1 . . ? C36 C37 C38 119.8(5) . . ? C36 C37 H37 120.3 . . ? C38 C37 H37 119.9 . . ? C37 C38 C33 120.2(5) . . ? C37 C38 H38 120.1 . . ? C33 C38 H38 119.7 . . ? C40 C39 C44 120.0(6) . . ? C40 C39 P2 122.0(5) . . ? C44 C39 P2 117.6(5) . . ? C39 C40 C41 120.7(8) . . ? C39 C40 H40 118.5 . . ? C41 C40 H40 120.8 . . ? C42 C41 C40 119.1(9) . . ? C42 C41 H41 119.8 . . ? C40 C41 H41 121.0 . . ? C43 C42 C41 121.4(8) . . ? C43 C42 H42 116.3 . . ? C41 C42 H42 122.2 . . ? C42 C43 C44 120.4(9) . . ? C42 C43 H43 116.3 . . ? C44 C43 H43 123.3 . . ? C43 C44 C39 118.2(8) . . ? C43 C44 H44 123.5 . . ? C39 C44 H44 118.2 . . ? C50 C45 C46 119.5(6) . . ? C50 C45 P2 121.4(4) . . ? C46 C45 P2 119.0(5) . . ? C47 C46 C45 119.0(7) . . ? C47 C46 H46 121.8 . . ? C45 C46 H46 119.2 . . ? C46 C47 C48 121.1(7) . . ? C46 C47 H47 120.6 . . ? C48 C47 H47 118.3 . . ? C49 C48 C47 119.3(7) . . ? C49 C48 H48 120.3 . . ? C47 C48 H48 120.4 . . ? C50 C49 C48 120.5(7) . . ? C50 C49 H49 123.0 . . ? C48 C49 H49 116.4 . . ? C49 C50 C45 120.6(6) . . ? C49 C50 H50 120.8 . . ? C45 C50 H50 118.6 . . ? C52 C51 C56 119.6(5) . . ? C52 C51 P2 121.4(4) . . ? C56 C51 P2 118.9(4) . . ? C51 C52 C53 119.8(6) . . ? C51 C52 H52 119.3 . . ? C53 C52 H52 120.9 . . ? C54 C53 C52 119.7(7) . . ? C54 C53 H53 121.2 . . ? C52 C53 H53 119.1 . . ? C53 C54 C55 120.8(6) . . ? C53 C54 H54 119.3 . . ? C55 C54 H54 119.7 . . ? C56 C55 C54 120.0(6) . . ? C56 C55 H55 120.9 . . ? C54 C55 H55 119.1 . . ? C55 C56 C51 120.1(6) . . ? C55 C56 H56 118.9 . . ? C51 C56 H56 121.0 . . ? C58 C57 C62 119.2(5) . . ? C58 C57 P2 121.7(4) . . ? C62 C57 P2 119.1(4) . . ? C57 C58 C59 119.2(6) . . ? C57 C58 H58 119.5 . . ? C59 C58 H58 121.2 . . ? C60 C59 C58 121.3(6) . . ? C60 C59 H59 120.4 . . ? C58 C59 H59 118.2 . . ? C61 C60 C59 119.5(6) . . ? C61 C60 H60 120.7 . . ? C59 C60 H60 119.8 . . ? C60 C61 C62 121.4(6) . . ? C60 C61 H61 119.4 . . ? C62 C61 H61 119.3 . . ? C61 C62 C57 119.4(5) . . ? C61 C62 H62 121.5 . . ? C57 C62 H62 119.1 . . ? _diffrn_measured_fraction_theta_max 0.947 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.947 _refine_diff_density_max 0.821 _refine_diff_density_min -1.518 _refine_diff_density_rms 0.316 #=============================================END # Attachment 'compound_2b.cif' data_compound_2b #TrackingRef 'Te-Ru-CuX-cif-all-Dalton.cif' _database_code_depnum_ccdc_archive 'CCDC 747387' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C62 H40 Br Cu O14 P2 Ru5 Te' _chemical_formula_sum 'C62 H40 Br Cu O14 P2 Ru5 Te' _chemical_formula_weight 1847.28 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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.1744(1) _cell_length_b 44.6562(4) _cell_length_c 14.9452(1) _cell_angle_alpha 90.00 _cell_angle_beta 109.07 _cell_angle_gamma 90.00 _cell_volume 6417.70(10) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 52004 _cell_measurement_theta_min 2.037 _cell_measurement_theta_max 25.35 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.912 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3560 _exptl_absorpt_coefficient_mu 2.652 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6487 _exptl_absorpt_correction_T_max 0.7969 _exptl_absorpt_process_details ; ? ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 39557 _diffrn_reflns_av_R_equivalents 0.0769 _diffrn_reflns_av_sigmaI/netI 0.0599 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -49 _diffrn_reflns_limit_k_max 53 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.14 _diffrn_reflns_theta_max 25.29 _reflns_number_total 11317 _reflns_number_gt 8319 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.0579P)^2^+4.4766P] 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 fixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11317 _refine_ls_number_parameters 775 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0753 _refine_ls_R_factor_gt 0.0459 _refine_ls_wR_factor_ref 0.1278 _refine_ls_wR_factor_gt 0.1076 _refine_ls_goodness_of_fit_ref 1.109 _refine_ls_restrained_S_all 1.109 _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 Te1 Te 0.13577(5) 0.087719(10) 0.33311(3) 0.04816(13) Uani 1 1 d . . . Ru1 Ru 0.36800(5) 0.109367(14) 0.45931(4) 0.04714(15) Uani 1 1 d . . . Ru2 Ru 0.19338(6) 0.145838(14) 0.31332(4) 0.05005(16) Uani 1 1 d . . . Ru3 Ru -0.04464(5) 0.129872(13) 0.35975(4) 0.04727(15) Uani 1 1 d . . . Ru4 Ru 0.11050(5) 0.090911(13) 0.50572(4) 0.04378(15) Uani 1 1 d . . . Ru5 Ru 0.19103(6) 0.152620(13) 0.50635(4) 0.04564(15) Uani 1 1 d . . . Br1 Br 0.48544(8) 0.09925(2) 0.78187(5) 0.0647(2) Uani 1 1 d . . . Cu1 Cu 0.34392(9) 0.10954(2) 0.62909(6) 0.0537(2) Uani 1 1 d . . . P1 P 0.17547(17) 0.00494(4) 0.85806(11) 0.0410(4) Uani 1 1 d . . . P2 P 0.6855(2) 0.29388(5) 0.42852(15) 0.0639(5) Uani 1 1 d . . . O1 O 0.4796(7) 0.04657(15) 0.5052(5) 0.095(2) Uani 1 1 d . . . O2 O 0.6203(6) 0.13975(16) 0.5969(5) 0.094(2) Uani 1 1 d . . . O3 O 0.5149(6) 0.1180(2) 0.3143(5) 0.127(3) Uani 1 1 d . . . O4 O 0.2023(7) 0.13583(14) 0.1156(4) 0.0895(19) Uani 1 1 d . . . O5 O 0.3769(8) 0.20015(18) 0.3337(5) 0.123(3) Uani 1 1 d . . . O6 O -0.0682(6) 0.17893(14) 0.2090(4) 0.0797(17) Uani 1 1 d . . . O7 O -0.2328(7) 0.17671(16) 0.3974(5) 0.107(2) Uani 1 1 d . . . O8 O -0.2844(6) 0.10182(14) 0.2075(4) 0.0783(17) Uani 1 1 d . . . O9 O -0.1957(5) 0.09451(13) 0.4788(4) 0.0737(16) Uani 1 1 d . . . O10 O 0.1026(7) 0.02356(14) 0.5055(4) 0.0860(18) Uani 1 1 d . . . O11 O 0.1106(6) 0.08996(14) 0.7082(4) 0.0797(17) Uani 1 1 d . . . O12 O 0.4150(7) 0.17977(14) 0.6737(5) 0.094(2) Uani 1 1 d . . . O13 O 0.1143(8) 0.21480(14) 0.4293(5) 0.107(2) Uani 1 1 d . . . O14 O -0.0096(7) 0.15793(15) 0.6179(5) 0.096(2) Uani 1 1 d . . . C1 C 0.4363(8) 0.0700(2) 0.4886(5) 0.064(2) Uani 1 1 d . . . C2 C 0.5208(8) 0.1291(2) 0.5493(6) 0.067(2) Uani 1 1 d . . . C3 C 0.4485(9) 0.1167(3) 0.3633(6) 0.088(3) Uani 1 1 d . . . C4 C 0.1992(8) 0.13973(18) 0.1915(5) 0.061(2) Uani 1 1 d . . . C5 C 0.3068(9) 0.1801(2) 0.3282(6) 0.075(2) Uani 1 1 d . . . C6 C 0.0011(8) 0.16206(18) 0.2630(5) 0.0574(18) Uani 1 1 d . . . C7 C -0.1588(9) 0.1590(2) 0.3855(6) 0.069(2) Uani 1 1 d . . . C8 C -0.1941(7) 0.11215(17) 0.2639(5) 0.0529(18) Uani 1 1 d . . . C9 C -0.0925(8) 0.09979(18) 0.4645(5) 0.0579(19) Uani 1 1 d . . . C10 C 0.1215(7) 0.09133(18) 0.6337(5) 0.0583(19) Uani 1 1 d . . . C11 C 0.1045(7) 0.04887(19) 0.5055(5) 0.0563(18) Uani 1 1 d . . . C12 C 0.3380(8) 0.16744(18) 0.6085(6) 0.063(2) Uani 1 1 d . . . C13 C 0.1440(9) 0.19071(19) 0.4532(5) 0.071(2) Uani 1 1 d . . . C14 C 0.0632(9) 0.15514(18) 0.5736(6) 0.069(2) Uani 1 1 d . . . C15 C 0.2766(7) -0.00093(15) 0.7807(4) 0.0440(15) Uani 1 1 d . . . C16 C 0.3642(7) 0.02108(17) 0.7678(5) 0.0558(18) Uani 1 1 d . . . H16 H 0.3793 0.0389 0.8059 0.067 Uiso 1 1 d R . . C17 C 0.4297(8) 0.0174(2) 0.7016(6) 0.070(2) Uani 1 1 d . . . H17 H 0.4882 0.0333 0.6928 0.084 Uiso 1 1 d R . . C18 C 0.4075(9) -0.0077(2) 0.6482(6) 0.071(2) Uani 1 1 d . . . H18 H 0.4528 -0.0108 0.6018 0.085 Uiso 1 1 d R . . C19 C 0.3247(8) -0.03015(19) 0.6599(5) 0.066(2) Uani 1 1 d . . . H19 H 0.3136 -0.0481 0.6225 0.079 Uiso 1 1 d R . . C20 C 0.2553(7) -0.02658(17) 0.7260(5) 0.0563(18) Uani 1 1 d . . . H20 H 0.1910 -0.0415 0.7328 0.068 Uiso 1 1 d R . . C21 C 0.0121(6) 0.02162(15) 0.7912(4) 0.0434(15) Uani 1 1 d . . . C22 C -0.0358(7) 0.02015(18) 0.6936(5) 0.0589(19) Uani 1 1 d . . . H22 H 0.0155 0.0088 0.6615 0.071 Uiso 1 1 d R . . C23 C -0.1582(8) 0.0349(2) 0.6439(5) 0.077(3) Uani 1 1 d . . . H23 H -0.1914 0.0343 0.5759 0.092 Uiso 1 1 d R . . C24 C -0.2299(8) 0.0503(2) 0.6918(6) 0.074(2) Uani 1 1 d . . . H24 H -0.3121 0.0612 0.6573 0.089 Uiso 1 1 d R . . C25 C -0.1858(8) 0.05095(19) 0.7868(6) 0.070(2) Uani 1 1 d . . . H25 H -0.2399 0.0608 0.8199 0.084 Uiso 1 1 d R . . C26 C -0.0636(7) 0.03675(17) 0.8387(5) 0.0571(19) Uani 1 1 d . . . H26 H -0.0297 0.0366 0.9067 0.069 Uiso 1 1 d R . . C27 C 0.1520(7) -0.03063(14) 0.9051(4) 0.0418(15) Uani 1 1 d . . . C28 C 0.0188(7) -0.04168(17) 0.8935(5) 0.0541(18) Uani 1 1 d . . . H28 H -0.0633 -0.0304 0.8613 0.065 Uiso 1 1 d R . . C29 C 0.0034(9) -0.06972(18) 0.9279(5) 0.065(2) Uani 1 1 d . . . H29 H -0.0868 -0.0778 0.9210 0.078 Uiso 1 1 d R . . C30 C 0.1184(12) -0.08671(18) 0.9707(6) 0.078(3) Uani 1 1 d . . . H30 H 0.1021 -0.1059 0.9935 0.093 Uiso 1 1 d R . . C31 C 0.2518(10) -0.0761(2) 0.9844(6) 0.074(2) Uani 1 1 d . . . H31 H 0.3319 -0.0880 1.0163 0.089 Uiso 1 1 d R . . C32 C 0.2673(8) -0.04853(18) 0.9502(5) 0.062(2) Uani 1 1 d . . . H32 H 0.3589 -0.0411 0.9575 0.074 Uiso 1 1 d R . . C33 C 0.2601(6) 0.03026(15) 0.9522(4) 0.0436(15) Uani 1 1 d . . . C34 C 0.2734(7) 0.06031(16) 0.9315(5) 0.0556(18) Uani 1 1 d . . . H34 H 0.2338 0.0669 0.8672 0.067 Uiso 1 1 d R . . C35 C 0.3410(8) 0.07968(19) 1.0042(6) 0.065(2) Uani 1 1 d . . . H35 H 0.3515 0.1002 0.9882 0.078 Uiso 1 1 d R . . C36 C 0.3901(7) 0.0706(2) 1.0951(6) 0.071(2) Uani 1 1 d . . . H36 H 0.4361 0.0846 1.1440 0.085 Uiso 1 1 d R . . C37 C 0.3762(8) 0.0415(2) 1.1164(6) 0.075(2) Uani 1 1 d . . . H37 H 0.4120 0.0357 1.1818 0.090 Uiso 1 1 d R . . C38 C 0.3112(7) 0.02077(18) 1.0460(5) 0.0564(18) Uani 1 1 d . . . H38 H 0.2998 0.0003 1.0610 0.068 Uiso 1 1 d R . . C39 C 0.8487(7) 0.31264(17) 0.4826(5) 0.0574(18) Uani 1 1 d . . . C40 C 0.9074(9) 0.32844(19) 0.4254(6) 0.075(2) Uani 1 1 d . . . H40 H 0.8594 0.3291 0.3584 0.090 Uiso 1 1 d R . . C41 C 1.0355(12) 0.3429(2) 0.4683(9) 0.097(3) Uani 1 1 d . . . H41 H 1.0772 0.3544 0.4304 0.116 Uiso 1 1 d R . . C42 C 1.1017(11) 0.3412(3) 0.5612(10) 0.103(3) Uani 1 1 d . . . H42 H 1.1900 0.3510 0.5875 0.123 Uiso 1 1 d R . . C43 C 1.0442(12) 0.3261(3) 0.6162(7) 0.108(4) Uani 1 1 d . . . H43 H 1.0893 0.3259 0.6836 0.130 Uiso 1 1 d R . . C44 C 0.9162(9) 0.3111(2) 0.5778(6) 0.078(2) Uani 1 1 d . . . H44 H 0.8745 0.2993 0.6150 0.093 Uiso 1 1 d R . . C45 C 0.6924(8) 0.27569(19) 0.3234(6) 0.064(2) Uani 1 1 d . . . C46 C 0.8070(10) 0.2595(2) 0.3265(7) 0.088(3) Uani 1 1 d . . . H46 H 0.8816 0.2586 0.3857 0.106 Uiso 1 1 d R . . C47 C 0.8136(13) 0.2448(2) 0.2484(9) 0.107(4) Uani 1 1 d . . . H47 H 0.8941 0.2331 0.2514 0.128 Uiso 1 1 d R . . C48 C 0.7071(15) 0.2471(2) 0.1646(9) 0.107(4) Uani 1 1 d . . . H48 H 0.7134 0.2375 0.1087 0.128 Uiso 1 1 d R . . C49 C 0.5934(12) 0.2636(3) 0.1608(7) 0.103(3) Uani 1 1 d . . . H49 H 0.5167 0.2649 0.1028 0.124 Uiso 1 1 d R . . C50 C 0.5854(10) 0.2778(2) 0.2408(6) 0.081(3) Uani 1 1 d . . . H50 H 0.5056 0.2895 0.2392 0.097 Uiso 1 1 d R . . C51 C 0.5448(9) 0.3200(2) 0.3951(6) 0.076(2) Uani 1 1 d . . . C52 C 0.5622(11) 0.3481(3) 0.3692(6) 0.094(3) Uani 1 1 d . . . H52 H 0.6552 0.3547 0.3769 0.113 Uiso 1 1 d R . . C53 C 0.4511(16) 0.3678(3) 0.3319(8) 0.126(5) Uani 1 1 d . . . H53 H 0.4712 0.3877 0.3157 0.151 Uiso 1 1 d R . . C54 C 0.3229(16) 0.3573(4) 0.3239(9) 0.138(7) Uani 1 1 d . . . H54 H 0.2408 0.3690 0.2950 0.165 Uiso 1 1 d R . . C55 C 0.2984(14) 0.3291(4) 0.3482(12) 0.160(7) Uani 1 1 d . . . H55 H 0.2034 0.3242 0.3402 0.192 Uiso 1 1 d R . . C56 C 0.4136(11) 0.3096(3) 0.3881(9) 0.130(5) Uani 1 1 d . . . H56 H 0.4098 0.2896 0.4112 0.155 Uiso 1 1 d R . . C57 C 0.6588(8) 0.2675(2) 0.5099(7) 0.073(2) Uani 1 1 d . . . C58 C 0.6733(10) 0.2374(2) 0.4990(7) 0.086(3) Uani 1 1 d . . . H58 H 0.6890 0.2304 0.4426 0.103 Uiso 1 1 d R . . C59 C 0.6649(14) 0.2174(3) 0.5680(11) 0.127(4) Uani 1 1 d . . . H59 H 0.6947 0.1988 0.5490 0.153 Uiso 1 1 d R . . C60 C 0.6406(14) 0.2278(4) 0.6482(11) 0.133(5) Uani 1 1 d . . . H60 H 0.6266 0.2135 0.6922 0.159 Uiso 1 1 d R . . C61 C 0.6196(14) 0.2575(4) 0.6557(10) 0.136(5) Uani 1 1 d . . . H61 H 0.6060 0.2669 0.7097 0.163 Uiso 1 1 d R . . C62 C 0.6315(11) 0.2776(3) 0.5906(8) 0.103(3) Uani 1 1 d . . . H62 H 0.6084 0.2983 0.5955 0.124 Uiso 1 1 d 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 Te1 0.0530(3) 0.0503(3) 0.0380(2) -0.0041(2) 0.0105(2) 0.0029(2) Ru1 0.0421(3) 0.0587(4) 0.0391(3) 0.0020(3) 0.0111(2) 0.0045(3) Ru2 0.0550(3) 0.0541(4) 0.0397(3) 0.0053(3) 0.0137(3) -0.0006(3) Ru3 0.0427(3) 0.0524(4) 0.0420(3) -0.0016(3) 0.0073(2) 0.0040(3) Ru4 0.0440(3) 0.0471(3) 0.0363(3) 0.0004(2) 0.0078(2) -0.0045(2) Ru5 0.0508(3) 0.0430(3) 0.0407(3) -0.0036(2) 0.0116(2) -0.0021(3) Br1 0.0591(5) 0.0764(6) 0.0448(4) 0.0070(4) -0.0016(3) -0.0136(4) Cu1 0.0505(5) 0.0671(6) 0.0374(4) -0.0006(4) 0.0060(4) -0.0041(4) P1 0.0416(9) 0.0466(10) 0.0347(9) 0.0001(7) 0.0123(7) -0.0012(8) P2 0.0604(12) 0.0606(14) 0.0702(14) -0.0043(11) 0.0207(11) 0.0103(10) O1 0.115(5) 0.075(5) 0.087(5) -0.003(4) 0.020(4) 0.036(4) O2 0.060(4) 0.117(6) 0.091(5) -0.018(4) 0.006(3) -0.028(4) O3 0.068(4) 0.252(10) 0.072(4) 0.042(5) 0.038(4) 0.020(5) O4 0.135(5) 0.090(5) 0.055(4) -0.003(3) 0.048(4) -0.010(4) O5 0.133(6) 0.113(6) 0.121(6) -0.012(5) 0.037(5) -0.074(5) O6 0.078(4) 0.078(4) 0.076(4) 0.029(3) 0.017(3) 0.010(3) O7 0.095(5) 0.101(5) 0.130(6) -0.015(4) 0.042(4) 0.042(4) O8 0.057(3) 0.091(5) 0.073(4) -0.018(3) 0.003(3) -0.006(3) O9 0.046(3) 0.097(5) 0.078(4) 0.016(3) 0.019(3) -0.004(3) O10 0.118(5) 0.051(4) 0.095(5) 0.000(3) 0.041(4) -0.007(3) O11 0.078(4) 0.117(5) 0.043(3) 0.008(3) 0.018(3) -0.005(3) O12 0.095(5) 0.075(5) 0.090(5) -0.024(4) 0.000(4) -0.019(4) O13 0.178(7) 0.055(4) 0.083(4) 0.013(3) 0.037(5) 0.020(4) O14 0.110(5) 0.103(5) 0.101(5) -0.028(4) 0.071(4) -0.009(4) C1 0.065(5) 0.075(6) 0.046(4) -0.003(4) 0.012(4) 0.009(5) C2 0.052(5) 0.087(6) 0.062(5) 0.005(4) 0.017(4) 0.002(4) C3 0.062(5) 0.149(10) 0.050(5) 0.006(5) 0.013(4) -0.009(6) C4 0.071(5) 0.064(5) 0.049(4) 0.010(4) 0.021(4) 0.000(4) C5 0.068(5) 0.092(7) 0.061(5) -0.007(5) 0.017(4) -0.015(5) C6 0.061(5) 0.054(5) 0.055(5) 0.004(4) 0.017(4) 0.004(4) C7 0.067(5) 0.072(6) 0.063(5) -0.002(4) 0.012(4) 0.005(5) C8 0.043(4) 0.068(5) 0.046(4) 0.003(4) 0.012(3) 0.008(4) C9 0.056(5) 0.066(5) 0.042(4) 0.002(3) 0.002(3) 0.004(4) C10 0.050(4) 0.074(6) 0.049(4) 0.008(4) 0.012(4) -0.007(4) C11 0.062(5) 0.056(5) 0.052(4) -0.001(4) 0.019(4) -0.012(4) C12 0.058(5) 0.051(5) 0.078(6) 0.003(4) 0.018(4) 0.000(4) C13 0.108(7) 0.043(5) 0.056(5) 0.006(4) 0.020(5) 0.005(5) C14 0.089(6) 0.046(5) 0.075(6) -0.013(4) 0.032(5) -0.005(4) C15 0.046(4) 0.047(4) 0.040(4) 0.004(3) 0.016(3) 0.002(3) C16 0.064(5) 0.052(5) 0.057(4) -0.004(3) 0.027(4) -0.004(4) C17 0.074(5) 0.069(6) 0.082(6) 0.000(5) 0.046(5) -0.010(4) C18 0.082(6) 0.076(6) 0.070(5) -0.004(5) 0.046(5) 0.002(5) C19 0.079(5) 0.069(6) 0.051(4) -0.016(4) 0.023(4) 0.006(4) C20 0.058(4) 0.056(5) 0.052(4) -0.001(3) 0.015(4) -0.002(4) C21 0.038(3) 0.048(4) 0.044(4) -0.001(3) 0.013(3) -0.004(3) C22 0.049(4) 0.085(6) 0.039(4) -0.002(4) 0.008(3) 0.005(4) C23 0.065(5) 0.113(8) 0.042(4) 0.011(4) 0.003(4) 0.001(5) C24 0.046(4) 0.098(7) 0.070(6) 0.014(5) 0.007(4) 0.007(4) C25 0.057(5) 0.079(6) 0.071(6) -0.012(4) 0.017(4) 0.010(4) C26 0.054(4) 0.071(5) 0.044(4) -0.006(4) 0.014(3) 0.009(4) C27 0.053(4) 0.038(4) 0.039(3) -0.001(3) 0.020(3) -0.003(3) C28 0.057(4) 0.055(5) 0.047(4) -0.001(3) 0.013(3) -0.004(4) C29 0.091(6) 0.056(5) 0.058(5) -0.005(4) 0.037(5) -0.026(5) C30 0.143(9) 0.043(5) 0.051(5) 0.004(4) 0.037(6) -0.013(6) C31 0.104(7) 0.060(6) 0.055(5) 0.007(4) 0.022(5) 0.011(5) C32 0.066(5) 0.062(5) 0.058(5) 0.005(4) 0.021(4) 0.009(4) C33 0.038(3) 0.053(4) 0.043(4) -0.007(3) 0.017(3) -0.002(3) C34 0.065(5) 0.052(5) 0.050(4) -0.004(3) 0.019(4) -0.007(4) C35 0.059(5) 0.060(5) 0.079(6) -0.018(4) 0.026(4) -0.018(4) C36 0.048(5) 0.088(7) 0.065(6) -0.035(5) 0.003(4) -0.009(4) C37 0.064(5) 0.094(7) 0.047(4) -0.020(5) -0.009(4) 0.004(5) C38 0.051(4) 0.064(5) 0.051(4) -0.002(4) 0.012(3) 0.004(4) C39 0.057(4) 0.053(5) 0.060(5) 0.001(4) 0.016(4) 0.007(4) C40 0.084(6) 0.068(6) 0.073(6) 0.008(5) 0.026(5) 0.007(5) C41 0.102(8) 0.076(7) 0.122(9) 0.003(7) 0.049(7) -0.017(6) C42 0.085(7) 0.093(8) 0.123(10) -0.010(7) 0.026(7) -0.022(6) C43 0.103(8) 0.136(11) 0.067(6) -0.005(7) 0.002(6) -0.008(8) C44 0.080(6) 0.076(6) 0.077(6) 0.000(5) 0.025(5) -0.013(5) C45 0.066(5) 0.060(5) 0.066(5) -0.001(4) 0.020(4) 0.013(4) C46 0.091(7) 0.088(7) 0.097(7) -0.010(5) 0.045(6) 0.027(6) C47 0.126(9) 0.089(8) 0.128(10) -0.007(7) 0.072(8) 0.025(7) C48 0.155(11) 0.086(8) 0.099(9) -0.016(7) 0.070(9) 0.000(8) C49 0.112(8) 0.110(9) 0.081(7) -0.020(6) 0.024(6) -0.005(7) C50 0.089(7) 0.077(7) 0.077(6) -0.015(5) 0.026(5) 0.007(5) C51 0.065(6) 0.078(7) 0.077(6) -0.014(5) 0.011(5) 0.021(5) C52 0.103(7) 0.111(9) 0.074(6) 0.014(6) 0.035(6) 0.055(7) C53 0.158(12) 0.137(11) 0.093(8) 0.031(7) 0.053(9) 0.092(10) C54 0.108(11) 0.193(16) 0.085(8) -0.053(10) -0.007(7) 0.087(12) C55 0.076(8) 0.188(16) 0.192(16) -0.083(14) 0.011(9) 0.040(11) C56 0.078(7) 0.129(11) 0.178(13) -0.047(9) 0.036(8) 0.034(7) C57 0.055(5) 0.063(6) 0.105(7) -0.008(5) 0.033(5) -0.003(4) C58 0.093(7) 0.074(7) 0.099(7) 0.001(6) 0.041(6) -0.010(5) C59 0.146(11) 0.085(9) 0.167(13) 0.002(9) 0.070(10) -0.012(8) C60 0.135(11) 0.122(12) 0.153(13) 0.030(10) 0.063(10) -0.023(10) C61 0.149(12) 0.157(14) 0.141(12) -0.016(10) 0.099(10) -0.040(11) C62 0.135(9) 0.091(8) 0.109(8) -0.020(6) 0.074(8) -0.022(7) _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 Te1 Ru1 2.6761(7) . ? Te1 Ru4 2.6786(6) . ? Te1 Ru2 2.6982(8) . ? Te1 Ru3 2.7475(7) . ? Ru1 C1 1.890(9) . ? Ru1 C3 1.898(9) . ? Ru1 C2 1.906(9) . ? Ru1 Cu1 2.6277(9) . ? Ru1 Ru2 2.8347(8) . ? Ru1 Ru5 2.8799(8) . ? Ru1 Ru4 3.0349(7) . ? Ru2 C4 1.860(7) . ? Ru2 C5 1.887(10) . ? Ru2 C6 1.989(8) . ? Ru2 Ru3 2.8200(8) . ? Ru2 Ru5 2.9085(7) . ? Ru3 C7 1.866(9) . ? Ru3 C8 1.888(8) . ? Ru3 C6 2.194(8) . ? Ru3 C9 2.234(8) . ? Ru3 Ru4 2.8332(8) . ? Ru3 Ru5 2.8545(8) . ? Ru4 C11 1.878(8) . ? Ru4 C10 1.879(7) . ? Ru4 C9 1.992(8) . ? Ru4 Cu1 2.6210(10) . ? Ru4 Ru5 2.8740(8) . ? Ru5 C13 1.872(8) . ? Ru5 C12 1.874(9) . ? Ru5 C14 1.889(9) . ? Ru5 Cu1 2.7605(11) . ? Br1 Cu1 2.3128(11) . ? Cu1 C10 2.427(7) . ? P1 C27 1.784(6) . ? P1 C33 1.791(7) . ? P1 C21 1.797(6) . ? P1 C15 1.801(6) . ? P2 C57 1.777(9) . ? P2 C51 1.787(9) . ? P2 C45 1.791(8) . ? P2 C39 1.798(8) . ? O1 C1 1.129(9) . ? O2 C2 1.134(9) . ? O3 C3 1.150(9) . ? O4 C4 1.159(8) . ? O5 C5 1.130(10) . ? O6 C6 1.160(8) . ? O7 C7 1.145(9) . ? O8 C8 1.123(8) . ? O9 C9 1.163(8) . ? O10 C11 1.130(8) . ? O11 C10 1.157(8) . ? O12 C12 1.170(9) . ? O13 C13 1.142(9) . ? O14 C14 1.150(9) . ? C15 C16 1.381(9) . ? C15 C20 1.382(9) . ? C16 C17 1.372(9) . ? C17 C18 1.353(11) . ? C18 C19 1.357(11) . ? C19 C20 1.399(9) . ? C21 C22 1.381(9) . ? C21 C26 1.381(9) . ? C22 C23 1.390(10) . ? C23 C24 1.362(11) . ? C24 C25 1.343(11) . ? C25 C26 1.385(10) . ? C27 C32 1.397(9) . ? C27 C28 1.399(9) . ? C28 C29 1.382(10) . ? C29 C30 1.366(12) . ? C30 C31 1.389(12) . ? C31 C32 1.361(11) . ? C33 C34 1.394(9) . ? C33 C38 1.393(9) . ? C34 C35 1.383(10) . ? C35 C36 1.347(11) . ? C36 C37 1.355(12) . ? C37 C38 1.396(10) . ? C39 C44 1.363(11) . ? C39 C40 1.385(10) . ? C40 C41 1.407(13) . ? C41 C42 1.333(14) . ? C42 C43 1.337(14) . ? C43 C44 1.409(13) . ? C45 C50 1.356(11) . ? C45 C46 1.361(11) . ? C46 C47 1.360(13) . ? C47 C48 1.367(15) . ? C48 C49 1.358(14) . ? C49 C50 1.377(12) . ? C51 C52 1.343(13) . ? C51 C56 1.385(14) . ? C52 C53 1.397(13) . ? C53 C54 1.353(18) . ? C54 C55 1.36(2) . ? C55 C56 1.425(17) . ? C57 C58 1.365(12) . ? C57 C62 1.398(12) . ? C58 C59 1.390(14) . ? C59 C60 1.382(17) . ? C60 C61 1.353(17) . ? C61 C62 1.359(15) . ? 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 Ru1 Te1 Ru4 69.052(18) . . ? Ru1 Te1 Ru2 63.67(2) . . ? Ru4 Te1 Ru2 98.45(2) . . ? Ru1 Te1 Ru3 97.36(2) . . ? Ru4 Te1 Ru3 62.937(19) . . ? Ru2 Te1 Ru3 62.37(2) . . ? C1 Ru1 C3 96.8(4) . . ? C1 Ru1 C2 96.5(4) . . ? C3 Ru1 C2 90.0(3) . . ? C1 Ru1 Cu1 85.6(2) . . ? C3 Ru1 Cu1 158.2(3) . . ? C2 Ru1 Cu1 68.2(2) . . ? C1 Ru1 Te1 90.0(2) . . ? C3 Ru1 Te1 91.7(3) . . ? C2 Ru1 Te1 173.0(3) . . ? Cu1 Ru1 Te1 110.01(3) . . ? C1 Ru1 Ru2 143.5(2) . . ? C3 Ru1 Ru2 68.7(3) . . ? C2 Ru1 Ru2 116.0(3) . . ? Cu1 Ru1 Ru2 120.58(3) . . ? Te1 Ru1 Ru2 58.545(19) . . ? C1 Ru1 Ru5 141.3(2) . . ? C3 Ru1 Ru5 121.8(3) . . ? C2 Ru1 Ru5 87.1(2) . . ? Cu1 Ru1 Ru5 59.95(2) . . ? Te1 Ru1 Ru5 86.33(2) . . ? Ru2 Ru1 Ru5 61.184(19) . . ? C1 Ru1 Ru4 88.5(2) . . ? C3 Ru1 Ru4 146.8(3) . . ? C2 Ru1 Ru4 122.0(2) . . ? Cu1 Ru1 Ru4 54.57(2) . . ? Te1 Ru1 Ru4 55.513(17) . . ? Ru2 Ru1 Ru4 87.78(2) . . ? Ru5 Ru1 Ru4 58.073(18) . . ? C4 Ru2 C5 91.2(3) . . ? C4 Ru2 C6 91.4(3) . . ? C5 Ru2 C6 103.7(4) . . ? C4 Ru2 Te1 92.5(2) . . ? C5 Ru2 Te1 156.1(3) . . ? C6 Ru2 Te1 99.8(2) . . ? C4 Ru2 Ru3 120.5(2) . . ? C5 Ru2 Ru3 135.8(3) . . ? C6 Ru2 Ru3 50.8(2) . . ? Te1 Ru2 Ru3 59.674(19) . . ? C4 Ru2 Ru1 117.2(2) . . ? C5 Ru2 Ru1 99.8(3) . . ? C6 Ru2 Ru1 142.4(2) . . ? Te1 Ru2 Ru1 57.788(19) . . ? Ru3 Ru2 Ru1 92.17(2) . . ? C4 Ru2 Ru5 177.2(2) . . ? C5 Ru2 Ru5 90.1(2) . . ? C6 Ru2 Ru5 90.7(2) . . ? Te1 Ru2 Ru5 85.35(2) . . ? Ru3 Ru2 Ru5 59.751(18) . . ? Ru1 Ru2 Ru5 60.174(18) . . ? C7 Ru3 C8 92.7(3) . . ? C7 Ru3 C6 87.7(3) . . ? C8 Ru3 C6 93.8(3) . . ? C7 Ru3 C9 89.0(3) . . ? C8 Ru3 C9 88.5(3) . . ? C6 Ru3 C9 176.0(3) . . ? C7 Ru3 Te1 176.3(2) . . ? C8 Ru3 Te1 90.8(2) . . ? C6 Ru3 Te1 93.3(2) . . ? C9 Ru3 Te1 89.9(2) . . ? C7 Ru3 Ru2 121.1(3) . . ? C8 Ru3 Ru2 117.6(2) . . ? C6 Ru3 Ru2 44.6(2) . . ? C9 Ru3 Ru2 136.5(2) . . ? Te1 Ru3 Ru2 57.958(19) . . ? C7 Ru3 Ru4 119.8(2) . . ? C8 Ru3 Ru4 115.8(2) . . ? C6 Ru3 Ru4 136.5(2) . . ? C9 Ru3 Ru4 44.4(2) . . ? Te1 Ru3 Ru4 57.342(18) . . ? Ru2 Ru3 Ru4 92.15(2) . . ? C7 Ru3 Ru5 90.9(2) . . ? C8 Ru3 Ru5 175.9(2) . . ? C6 Ru3 Ru5 88.1(2) . . ? C9 Ru3 Ru5 89.82(19) . . ? Te1 Ru3 Ru5 85.51(2) . . ? Ru2 Ru3 Ru5 61.666(19) . . ? Ru4 Ru3 Ru5 60.702(19) . . ? C11 Ru4 C10 90.2(3) . . ? C11 Ru4 C9 99.7(3) . . ? C10 Ru4 C9 91.3(3) . . ? C11 Ru4 Cu1 109.9(2) . . ? C10 Ru4 Cu1 62.7(2) . . ? C9 Ru4 Cu1 139.8(2) . . ? C11 Ru4 Te1 87.6(2) . . ? C10 Ru4 Te1 171.2(2) . . ? C9 Ru4 Te1 97.4(2) . . ? Cu1 Ru4 Te1 110.14(3) . . ? C11 Ru4 Ru3 127.1(2) . . ? C10 Ru4 Ru3 127.6(2) . . ? C9 Ru4 Ru3 51.6(2) . . ? Cu1 Ru4 Ru3 119.70(3) . . ? Te1 Ru4 Ru3 59.720(18) . . ? C11 Ru4 Ru5 165.3(2) . . ? C10 Ru4 Ru5 93.7(2) . . ? C9 Ru4 Ru5 94.3(2) . . ? Cu1 Ru4 Ru5 60.10(3) . . ? Te1 Ru4 Ru5 86.40(2) . . ? Ru3 Ru4 Ru5 60.015(19) . . ? C11 Ru4 Ru1 107.5(2) . . ? C10 Ru4 Ru1 117.5(2) . . ? C9 Ru4 Ru1 139.5(2) . . ? Cu1 Ru4 Ru1 54.78(2) . . ? Te1 Ru4 Ru1 55.435(17) . . ? Ru3 Ru4 Ru1 87.86(2) . . ? Ru5 Ru4 Ru1 58.260(18) . . ? C13 Ru5 C12 92.9(4) . . ? C13 Ru5 C14 92.7(4) . . ? C12 Ru5 C14 92.9(3) . . ? C13 Ru5 Cu1 157.8(3) . . ? C12 Ru5 Cu1 65.1(2) . . ? C14 Ru5 Cu1 91.4(3) . . ? C13 Ru5 Ru3 87.9(3) . . ? C12 Ru5 Ru3 175.8(2) . . ? C14 Ru5 Ru3 83.0(3) . . ? Cu1 Ru5 Ru3 114.31(3) . . ? C13 Ru5 Ru4 146.8(3) . . ? C12 Ru5 Ru4 119.5(2) . . ? C14 Ru5 Ru4 79.3(2) . . ? Cu1 Ru5 Ru4 55.40(2) . . ? Ru3 Ru5 Ru4 59.283(19) . . ? C13 Ru5 Ru1 126.8(3) . . ? C12 Ru5 Ru1 92.3(2) . . ? C14 Ru5 Ru1 139.8(2) . . ? Cu1 Ru5 Ru1 55.48(2) . . ? Ru3 Ru5 Ru1 90.53(2) . . ? Ru4 Ru5 Ru1 63.667(19) . . ? C13 Ru5 Ru2 76.0(2) . . ? C12 Ru5 Ru2 125.6(2) . . ? C14 Ru5 Ru2 139.8(3) . . ? Cu1 Ru5 Ru2 113.64(3) . . ? Ru3 Ru5 Ru2 58.583(18) . . ? Ru4 Ru5 Ru2 89.52(2) . . ? Ru1 Ru5 Ru2 58.642(18) . . ? Br1 Cu1 C10 101.02(18) . . ? Br1 Cu1 Ru4 139.47(4) . . ? C10 Cu1 Ru4 43.49(18) . . ? Br1 Cu1 Ru1 136.74(4) . . ? C10 Cu1 Ru1 114.10(18) . . ? Ru4 Cu1 Ru1 70.65(3) . . ? Br1 Cu1 Ru5 145.93(5) . . ? C10 Cu1 Ru5 85.64(18) . . ? Ru4 Cu1 Ru5 64.50(3) . . ? Ru1 Cu1 Ru5 64.56(2) . . ? C27 P1 C33 110.2(3) . . ? C27 P1 C21 111.7(3) . . ? C33 P1 C21 107.1(3) . . ? C27 P1 C15 107.6(3) . . ? C33 P1 C15 111.6(3) . . ? C21 P1 C15 108.8(3) . . ? C57 P2 C51 109.6(4) . . ? C57 P2 C45 111.0(4) . . ? C51 P2 C45 108.0(4) . . ? C57 P2 C39 109.0(4) . . ? C51 P2 C39 111.1(4) . . ? C45 P2 C39 108.1(4) . . ? O1 C1 Ru1 178.4(8) . . ? O2 C2 Ru1 172.4(7) . . ? O3 C3 Ru1 168.3(9) . . ? O4 C4 Ru2 179.7(9) . . ? O5 C5 Ru2 176.6(8) . . ? O6 C6 Ru2 143.1(6) . . ? O6 C6 Ru3 132.3(6) . . ? Ru2 C6 Ru3 84.6(3) . . ? O7 C7 Ru3 177.0(8) . . ? O8 C8 Ru3 178.9(7) . . ? O9 C9 Ru4 144.1(6) . . ? O9 C9 Ru3 131.9(6) . . ? Ru4 C9 Ru3 84.0(3) . . ? O11 C10 Ru4 170.9(7) . . ? O11 C10 Cu1 115.4(6) . . ? Ru4 C10 Cu1 73.8(2) . . ? O10 C11 Ru4 179.1(7) . . ? O12 C12 Ru5 169.7(7) . . ? O13 C13 Ru5 173.2(7) . . ? O14 C14 Ru5 175.9(8) . . ? C16 C15 C20 119.4(6) . . ? C16 C15 P1 121.0(5) . . ? C20 C15 P1 119.2(5) . . ? C17 C16 C15 120.2(7) . . ? C18 C17 C16 119.8(7) . . ? C17 C18 C19 121.9(7) . . ? C18 C19 C20 119.0(7) . . ? C15 C20 C19 119.6(7) . . ? C22 C21 C26 120.1(6) . . ? C22 C21 P1 120.7(5) . . ? C26 C21 P1 119.1(5) . . ? C21 C22 C23 119.2(7) . . ? C24 C23 C22 119.8(7) . . ? C25 C24 C23 121.1(8) . . ? C24 C25 C26 120.6(7) . . ? C21 C26 C25 119.1(7) . . ? C32 C27 C28 119.0(6) . . ? C32 C27 P1 120.0(5) . . ? C28 C27 P1 120.9(5) . . ? C29 C28 C27 119.8(7) . . ? C30 C29 C28 119.6(8) . . ? C29 C30 C31 121.7(8) . . ? C32 C31 C30 118.8(8) . . ? C31 C32 C27 121.1(8) . . ? C34 C33 C38 119.0(6) . . ? C34 C33 P1 119.4(5) . . ? C38 C33 P1 121.6(6) . . ? C35 C34 C33 119.2(7) . . ? C36 C35 C34 122.0(8) . . ? C35 C36 C37 119.4(8) . . ? C36 C37 C38 121.4(8) . . ? C37 C38 C33 119.0(8) . . ? C44 C39 C40 119.8(8) . . ? C44 C39 P2 121.5(6) . . ? C40 C39 P2 118.7(6) . . ? C39 C40 C41 118.3(9) . . ? C42 C41 C40 121.8(10) . . ? C41 C42 C43 119.6(11) . . ? C42 C43 C44 121.4(10) . . ? C39 C44 C43 119.0(8) . . ? C50 C45 C46 119.5(8) . . ? C50 C45 P2 121.2(6) . . ? C46 C45 P2 119.3(7) . . ? C47 C46 C45 120.6(10) . . ? C46 C47 C48 120.3(10) . . ? C49 C48 C47 119.3(10) . . ? C48 C49 C50 120.3(11) . . ? C45 C50 C49 120.1(9) . . ? C52 C51 C56 120.5(10) . . ? C52 C51 P2 121.4(8) . . ? C56 C51 P2 117.8(9) . . ? C51 C52 C53 122.5(12) . . ? C54 C53 C52 116.6(14) . . ? C53 C54 C55 123.7(14) . . ? C54 C55 C56 118.8(15) . . ? C51 C56 C55 117.8(14) . . ? C58 C57 C62 118.8(9) . . ? C58 C57 P2 121.6(7) . . ? C62 C57 P2 119.5(7) . . ? C57 C58 C59 120.7(10) . . ? C60 C59 C58 119.8(12) . . ? C61 C60 C59 118.7(13) . . ? C62 C61 C60 122.3(12) . . ? C61 C62 C57 119.5(11) . . ? _diffrn_measured_fraction_theta_max 0.971 _diffrn_reflns_theta_full 25.29 _diffrn_measured_fraction_theta_full 0.971 _refine_diff_density_max 1.010 _refine_diff_density_min -1.926 _refine_diff_density_rms 0.373 #=============================================END # Attachment 'compound_2c.cif' data_compound_2c #TrackingRef 'Te-Ru-CuX-cif-all-Dalton.cif' _database_code_depnum_ccdc_archive 'CCDC 747388' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C62 H40 Cu I O14 P2 Ru5 Te' _chemical_formula_sum 'C62 H40 Cu I O14 P2 Ru5 Te' _chemical_formula_weight 1894.27 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 '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 9.93800(29) _cell_length_b 15.17270(40) _cell_length_c 22.02990(70) _cell_angle_alpha 77.1240(10) _cell_angle_beta 88.4580(10) _cell_angle_gamma 73.9030(10) _cell_volume 3109.24(16) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 29086 _cell_measurement_theta_min 2.037 _cell_measurement_theta_max 25.028 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.023 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1816 _exptl_absorpt_coefficient_mu 2.591 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6897 _exptl_absorpt_correction_T_max 0.7848 _exptl_absorpt_process_details ; ? ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(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 KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 40005 _diffrn_reflns_av_R_equivalents 0.1399 _diffrn_reflns_av_sigmaI/netI 0.1588 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 25.03 _reflns_number_total 10909 _reflns_number_gt 5645 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.0802P)^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 fixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10909 _refine_ls_number_parameters 775 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1597 _refine_ls_R_factor_gt 0.0674 _refine_ls_wR_factor_ref 0.1845 _refine_ls_wR_factor_gt 0.1420 _refine_ls_goodness_of_fit_ref 0.999 _refine_ls_restrained_S_all 0.999 _refine_ls_shift/su_max 0.001 _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 I1 I 0.00733(11) 0.37670(6) 0.76771(5) 0.0499(3) Uani 1 1 d . . . Te1 Te 0.31582(10) -0.10002(6) 0.83457(4) 0.0364(3) Uani 1 1 d . . . Ru1 Ru 0.35150(12) 0.07213(7) 0.82550(5) 0.0322(3) Uani 1 1 d . . . Ru2 Ru 0.50494(12) -0.04671(7) 0.75139(5) 0.0341(3) Uani 1 1 d . . . Ru3 Ru 0.25896(12) -0.08255(7) 0.71260(5) 0.0381(3) Uani 1 1 d . . . Ru4 Ru 0.08885(12) 0.03891(7) 0.78368(5) 0.0333(3) Uani 1 1 d . . . Ru5 Ru 0.27546(12) 0.10673(7) 0.69414(5) 0.0338(3) Uani 1 1 d . . . Cu1 Cu 0.12774(18) 0.20822(11) 0.77193(8) 0.0389(5) Uani 1 1 d . . . P1 P 0.3607(4) 0.3725(2) 0.44191(16) 0.0362(9) Uani 1 1 d . . . P2 P 0.6773(4) 0.6323(2) 0.01059(16) 0.0316(9) Uani 1 1 d . . . O1 O 0.3624(12) 0.0295(8) 0.9671(5) 0.064(3) Uani 1 1 d . . . O2 O 0.3709(11) 0.2661(6) 0.8297(4) 0.049(3) Uani 1 1 d . . . O3 O 0.6634(11) 0.0432(7) 0.8282(5) 0.054(3) Uani 1 1 d . . . O4 O 0.7108(12) 0.0231(8) 0.6624(6) 0.070(4) Uani 1 1 d . . . O5 O 0.7417(11) -0.2215(7) 0.8018(5) 0.049(3) Uani 1 1 d . . . O6 O 0.5252(13) -0.1632(9) 0.6508(6) 0.074(4) Uani 1 1 d . . . O7 O 0.2198(13) -0.2774(7) 0.7193(5) 0.069(4) Uani 1 1 d . . . O8 O 0.0876(12) -0.0053(7) 0.5911(5) 0.069(3) Uani 1 1 d . . . O9 O -0.0630(11) -0.1040(7) 0.7680(6) 0.061(3) Uani 1 1 d . . . O10 O -0.1698(11) 0.1904(7) 0.7232(5) 0.053(3) Uani 1 1 d . . . O11 O -0.0188(12) 0.0443(7) 0.9124(5) 0.059(3) Uani 1 1 d . . . O12 O 0.4143(13) 0.0626(7) 0.5763(5) 0.069(4) Uani 1 1 d . . . O13 O 0.0205(12) 0.2350(8) 0.6134(5) 0.067(3) Uani 1 1 d . . . O14 O 0.4262(15) 0.2566(9) 0.6872(5) 0.077(4) Uani 1 1 d . . . C1 C 0.3563(15) 0.0450(9) 0.9148(9) 0.044(4) Uani 1 1 d . . . C2 C 0.3555(14) 0.1967(9) 0.8244(6) 0.036(3) Uani 1 1 d . . . C3 C 0.5596(15) 0.0324(9) 0.8119(6) 0.036(4) Uani 1 1 d . . . C4 C 0.6307(18) -0.0011(10) 0.6939(7) 0.048(4) Uani 1 1 d . . . C5 C 0.6499(16) -0.1565(10) 0.7842(6) 0.037(4) Uani 1 1 d . . . C6 C 0.4545(17) -0.1218(12) 0.6844(8) 0.054(4) Uani 1 1 d . . . C7 C 0.2350(15) -0.2052(11) 0.7176(6) 0.043(4) Uani 1 1 d . . . C8 C 0.1531(17) -0.0348(10) 0.6382(8) 0.048(4) Uani 1 1 d . . . C9 C 0.0051(18) -0.0555(10) 0.7696(7) 0.048(4) Uani 1 1 d . . . C10 C -0.0706(18) 0.1383(9) 0.7435(7) 0.044(4) Uani 1 1 d . . . C11 C 0.0228(15) 0.0442(9) 0.8638(8) 0.039(4) Uani 1 1 d . . . C12 C 0.3635(17) 0.0755(11) 0.6215(7) 0.050(4) Uani 1 1 d . . . C13 C 0.1138(17) 0.1845(10) 0.6479(7) 0.046(4) Uani 1 1 d . . . C14 C 0.3669(16) 0.1991(11) 0.6924(6) 0.047(4) Uani 1 1 d . . . C15 C 0.4216(16) 0.4479(9) 0.3784(6) 0.039(4) Uani 1 1 d . . . C16 C 0.3259(18) 0.5237(10) 0.3411(7) 0.055(5) Uani 1 1 d . . . H16 H 0.2268 0.5381 0.3470 0.065 Uiso 1 1 d R . . C17 C 0.376(2) 0.5818(10) 0.2928(8) 0.064(6) Uani 1 1 d . . . H17 H 0.3132 0.6359 0.2663 0.077 Uiso 1 1 d R . . C18 C 0.514(2) 0.5627(12) 0.2808(7) 0.062(5) Uani 1 1 d . . . H18 H 0.5458 0.6033 0.2470 0.074 Uiso 1 1 d R . . C19 C 0.6080(19) 0.4872(13) 0.3162(8) 0.063(5) Uani 1 1 d . . . H19 H 0.7062 0.4735 0.3083 0.076 Uiso 1 1 d R . . C20 C 0.5606(17) 0.4291(11) 0.3659(7) 0.049(4) Uani 1 1 d . . . H20 H 0.6256 0.3752 0.3914 0.059 Uiso 1 1 d R . . C21 C 0.5076(14) 0.2929(9) 0.4882(6) 0.036(3) Uani 1 1 d . . . C22 C 0.5926(18) 0.2172(11) 0.4665(8) 0.068(5) Uani 1 1 d . . . H22 H 0.5667 0.2062 0.4277 0.081 Uiso 1 1 d R . . C23 C 0.7131(19) 0.1583(12) 0.4990(8) 0.068(5) Uani 1 1 d . . . H23 H 0.7719 0.1059 0.4845 0.082 Uiso 1 1 d R . . C24 C 0.7477(16) 0.1748(10) 0.5547(8) 0.050(4) Uani 1 1 d . . . H24 H 0.8314 0.1339 0.5771 0.061 Uiso 1 1 d R . . C25 C 0.6656(17) 0.2462(11) 0.5787(7) 0.056(5) Uani 1 1 d . . . H25 H 0.6928 0.2566 0.6175 0.067 Uiso 1 1 d R . . C26 C 0.5442(15) 0.3067(9) 0.5439(6) 0.041(4) Uani 1 1 d . . . H26 H 0.4853 0.3571 0.5603 0.049 Uiso 1 1 d R . . C27 C 0.2537(15) 0.4437(11) 0.4909(7) 0.043(4) Uani 1 1 d . . . C28 C 0.2419(15) 0.5363(11) 0.4842(6) 0.044(4) Uani 1 1 d . . . H28 H 0.2842 0.5676 0.4494 0.053 Uiso 1 1 d R . . C29 C 0.1693(19) 0.5865(14) 0.5236(8) 0.070(5) Uani 1 1 d . . . H29 H 0.1657 0.6515 0.5198 0.083 Uiso 1 1 d R . . C30 C 0.1024(16) 0.5447(13) 0.5705(8) 0.055(5) Uani 1 1 d . . . H30 H 0.0474 0.5818 0.5972 0.065 Uiso 1 1 d R . . C31 C 0.1136(19) 0.4512(14) 0.5806(8) 0.069(5) Uani 1 1 d . . . H31 H 0.0707 0.4216 0.6159 0.083 Uiso 1 1 d R . . C32 C 0.1867(17) 0.4002(11) 0.5382(7) 0.053(4) Uani 1 1 d . . . H32 H 0.1897 0.3353 0.5427 0.063 Uiso 1 1 d R . . C33 C 0.2613(13) 0.3076(9) 0.4120(6) 0.034(3) Uani 1 1 d . . . C34 C 0.2381(18) 0.2255(11) 0.4514(7) 0.061(5) Uani 1 1 d . . . H34 H 0.2769 0.2048 0.4933 0.073 Uiso 1 1 d R . . C35 C 0.163(2) 0.1756(12) 0.4302(9) 0.075(6) Uani 1 1 d . . . H35 H 0.1543 0.1186 0.4573 0.090 Uiso 1 1 d R . . C36 C 0.1046(18) 0.2039(12) 0.3719(9) 0.062(5) Uani 1 1 d . . . H36 H 0.0464 0.1698 0.3590 0.075 Uiso 1 1 d R . . C37 C 0.1270(16) 0.2821(12) 0.3328(8) 0.057(5) Uani 1 1 d . . . H37 H 0.0901 0.3016 0.2907 0.069 Uiso 1 1 d R . . C38 C 0.2036(14) 0.3351(10) 0.3527(6) 0.043(4) Uani 1 1 d . . . H38 H 0.2172 0.3906 0.3254 0.051 Uiso 1 1 d R . . C39 C 0.5182(13) 0.6846(8) 0.0448(6) 0.028(3) Uani 1 1 d . . . C40 C 0.4664(15) 0.7842(8) 0.0381(6) 0.038(4) Uani 1 1 d . . . H40 H 0.5120 0.8246 0.0106 0.045 Uiso 1 1 d R . . C41 C 0.3547(17) 0.8216(10) 0.0692(7) 0.051(4) Uani 1 1 d . . . H41 H 0.3192 0.8884 0.0649 0.061 Uiso 1 1 d R . . C42 C 0.2904(15) 0.7612(11) 0.1088(6) 0.043(4) Uani 1 1 d . . . H42 H 0.2115 0.7862 0.1320 0.051 Uiso 1 1 d R . . C43 C 0.3348(16) 0.6657(10) 0.1168(7) 0.046(4) Uani 1 1 d . . . H43 H 0.2899 0.6246 0.1441 0.055 Uiso 1 1 d R . . C44 C 0.4495(14) 0.6275(9) 0.0836(7) 0.037(3) Uani 1 1 d . . . H44 H 0.4815 0.5604 0.0887 0.044 Uiso 1 1 d R . . C45 C 0.7635(13) 0.5193(8) 0.0622(6) 0.028(3) Uani 1 1 d . . . C46 C 0.7859(14) 0.5171(10) 0.1236(6) 0.039(4) Uani 1 1 d . . . H46 H 0.7539 0.5740 0.1384 0.047 Uiso 1 1 d R . . C47 C 0.8565(15) 0.4340(10) 0.1649(7) 0.044(4) Uani 1 1 d . . . H47 H 0.8692 0.4340 0.2080 0.053 Uiso 1 1 d R . . C48 C 0.9042(15) 0.3523(9) 0.1410(8) 0.046(4) Uani 1 1 d . . . H48 H 0.9554 0.2946 0.1683 0.055 Uiso 1 1 d R . . C49 C 0.8778(14) 0.3560(9) 0.0796(8) 0.048(4) Uani 1 1 d . . . H49 H 0.9068 0.2987 0.0650 0.058 Uiso 1 1 d R . . C50 C 0.8110(15) 0.4397(9) 0.0391(6) 0.039(4) Uani 1 1 d . . . H50 H 0.7965 0.4437 -0.0045 0.046 Uiso 1 1 d R . . C51 C 0.7884(13) 0.7117(9) 0.0017(6) 0.032(3) Uani 1 1 d . . . C52 C 0.8823(15) 0.7055(9) 0.0483(6) 0.042(4) Uani 1 1 d . . . H52 H 0.8957 0.6542 0.0842 0.050 Uiso 1 1 d R . . C53 C 0.9539(16) 0.7730(9) 0.0435(7) 0.048(4) Uani 1 1 d . . . H53 H 1.0146 0.7707 0.0773 0.058 Uiso 1 1 d R . . C54 C 0.9345(15) 0.8434(9) -0.0116(7) 0.043(4) Uani 1 1 d . . . H54 H 0.9893 0.8875 -0.0172 0.051 Uiso 1 1 d R . . C55 C 0.8422(14) 0.8491(9) -0.0573(6) 0.036(3) Uani 1 1 d . . . H55 H 0.8286 0.8992 -0.0939 0.044 Uiso 1 1 d R . . C56 C 0.7685(14) 0.7837(9) -0.0515(6) 0.037(3) Uani 1 1 d . . . H56 H 0.7016 0.7871 -0.0831 0.044 Uiso 1 1 d R . . C57 C 0.6462(14) 0.6165(8) -0.0655(6) 0.032(3) Uani 1 1 d . . . C58 C 0.7534(16) 0.5842(9) -0.1020(6) 0.038(4) Uani 1 1 d . . . H58 H 0.8481 0.5687 -0.0861 0.046 Uiso 1 1 d R . . C59 C 0.7304(17) 0.5728(8) -0.1596(6) 0.042(4) Uani 1 1 d . . . H59 H 0.8083 0.5486 -0.1837 0.050 Uiso 1 1 d R . . C60 C 0.5910(17) 0.5967(9) -0.1841(6) 0.040(4) Uani 1 1 d . . . H60 H 0.5753 0.5876 -0.2248 0.048 Uiso 1 1 d R . . C61 C 0.4831(16) 0.6310(9) -0.1494(6) 0.040(4) Uani 1 1 d . . . H61 H 0.3891 0.6490 -0.1666 0.048 Uiso 1 1 d R . . C62 C 0.5069(15) 0.6421(9) -0.0897(7) 0.042(4) Uani 1 1 d . . . H62 H 0.4293 0.6667 -0.0656 0.050 Uiso 1 1 d 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 I1 0.0512(7) 0.0383(6) 0.0542(7) -0.0143(5) -0.0062(5) 0.0013(5) Te1 0.0366(6) 0.0292(5) 0.0398(6) -0.0041(4) -0.0025(5) -0.0058(4) Ru1 0.0310(7) 0.0290(6) 0.0343(7) -0.0080(5) -0.0030(5) -0.0035(5) Ru2 0.0307(7) 0.0330(6) 0.0367(7) -0.0090(5) -0.0014(5) -0.0047(5) Ru3 0.0397(8) 0.0323(6) 0.0427(7) -0.0119(5) -0.0050(6) -0.0072(5) Ru4 0.0295(7) 0.0297(6) 0.0390(7) -0.0071(5) 0.0011(5) -0.0058(5) Ru5 0.0329(7) 0.0324(6) 0.0342(7) -0.0064(5) -0.0003(5) -0.0066(5) Cu1 0.0346(11) 0.0316(9) 0.0476(11) -0.0097(8) -0.0029(9) -0.0031(8) P1 0.030(2) 0.044(2) 0.033(2) -0.0078(16) -0.0031(17) -0.0088(17) P2 0.028(2) 0.0286(19) 0.039(2) -0.0088(15) 0.0016(17) -0.0069(16) O1 0.079(9) 0.078(8) 0.031(7) -0.008(6) -0.002(6) -0.016(6) O2 0.062(8) 0.029(5) 0.057(7) -0.009(5) -0.011(5) -0.016(5) O3 0.029(6) 0.070(7) 0.067(7) -0.026(6) -0.009(6) -0.011(5) O4 0.051(8) 0.089(9) 0.068(8) 0.001(6) 0.026(7) -0.031(7) O5 0.046(7) 0.034(6) 0.060(7) -0.002(5) 0.004(6) -0.004(5) O6 0.053(8) 0.102(9) 0.082(9) -0.055(8) -0.002(7) -0.016(7) O7 0.093(10) 0.038(6) 0.086(9) -0.008(6) -0.003(7) -0.035(6) O8 0.065(8) 0.067(7) 0.064(8) -0.016(6) -0.024(7) 0.007(6) O9 0.037(7) 0.050(7) 0.115(10) -0.045(6) 0.012(6) -0.023(5) O10 0.032(6) 0.048(6) 0.064(7) -0.008(5) -0.027(6) 0.010(5) O11 0.073(9) 0.053(7) 0.051(7) -0.015(6) 0.021(6) -0.018(6) O12 0.083(9) 0.074(8) 0.032(7) -0.007(6) 0.008(6) 0.003(6) O13 0.043(7) 0.065(7) 0.067(8) 0.017(6) -0.005(6) 0.003(6) O14 0.119(12) 0.085(9) 0.047(7) -0.013(6) 0.013(7) -0.063(9) C1 0.035(9) 0.023(8) 0.077(12) -0.021(8) -0.003(9) -0.007(6) C2 0.034(9) 0.030(8) 0.037(9) -0.003(6) -0.004(7) 0.000(7) C3 0.034(9) 0.032(8) 0.038(9) -0.015(6) -0.014(7) 0.005(7) C4 0.048(11) 0.048(9) 0.039(10) -0.006(7) -0.005(8) 0.000(8) C5 0.046(10) 0.045(9) 0.031(8) -0.009(7) -0.004(7) -0.027(8) C6 0.033(10) 0.075(11) 0.050(11) -0.021(9) -0.006(8) -0.002(8) C7 0.038(10) 0.061(11) 0.025(8) 0.001(7) -0.006(7) -0.016(8) C8 0.043(10) 0.042(9) 0.053(11) -0.010(8) 0.002(9) -0.004(8) C9 0.059(12) 0.036(9) 0.045(10) -0.012(7) -0.010(8) -0.001(8) C10 0.057(11) 0.020(7) 0.059(10) -0.010(7) -0.009(9) -0.013(7) C11 0.031(9) 0.023(7) 0.056(11) -0.001(7) 0.005(8) -0.005(6) C12 0.044(11) 0.064(11) 0.033(10) 0.003(8) -0.003(8) -0.011(8) C13 0.053(11) 0.042(9) 0.039(9) -0.011(7) 0.011(8) -0.005(8) C14 0.042(10) 0.061(11) 0.032(9) -0.006(7) 0.016(7) -0.008(8) C15 0.041(10) 0.046(9) 0.027(8) -0.010(6) -0.007(7) -0.005(7) C16 0.068(12) 0.046(9) 0.032(9) -0.011(8) -0.006(9) 0.015(9) C17 0.105(17) 0.035(9) 0.043(11) -0.021(8) -0.024(11) 0.007(10) C18 0.098(17) 0.052(11) 0.036(10) -0.010(8) -0.008(11) -0.022(11) C19 0.056(12) 0.087(13) 0.059(11) -0.017(10) 0.022(10) -0.043(11) C20 0.048(11) 0.066(10) 0.041(9) -0.004(8) 0.012(8) -0.034(9) C21 0.032(9) 0.038(8) 0.039(9) -0.005(7) -0.003(7) -0.014(7) C22 0.065(13) 0.065(11) 0.067(12) -0.035(9) -0.029(10) 0.010(10) C23 0.064(13) 0.069(12) 0.056(12) -0.008(9) -0.018(10) 0.003(10) C24 0.034(10) 0.053(10) 0.054(11) -0.010(8) 0.009(8) 0.001(8) C25 0.058(12) 0.078(12) 0.036(9) -0.009(8) -0.017(9) -0.027(10) C26 0.045(10) 0.043(8) 0.033(9) -0.010(7) 0.006(8) -0.011(7) C27 0.028(9) 0.057(10) 0.043(10) -0.010(8) -0.010(7) -0.011(8) C28 0.048(10) 0.066(11) 0.028(8) -0.017(7) 0.006(7) -0.025(8) C29 0.057(13) 0.110(15) 0.054(12) -0.048(11) 0.022(10) -0.022(11) C30 0.023(9) 0.081(13) 0.064(12) -0.053(10) -0.013(9) 0.010(9) C31 0.065(13) 0.099(16) 0.043(11) -0.011(10) 0.016(9) -0.028(11) C32 0.056(11) 0.055(10) 0.049(11) -0.010(8) -0.012(9) -0.019(9) C33 0.021(8) 0.033(8) 0.043(9) -0.013(7) 0.002(7) 0.004(6) C34 0.071(13) 0.071(12) 0.047(10) -0.018(9) -0.016(9) -0.023(10) C35 0.096(16) 0.060(11) 0.081(14) -0.012(10) -0.001(12) -0.043(11) C36 0.056(12) 0.063(12) 0.075(13) -0.017(10) -0.022(10) -0.023(9) C37 0.046(11) 0.069(12) 0.058(11) -0.034(9) -0.009(9) -0.002(9) C38 0.027(9) 0.062(10) 0.036(9) -0.012(7) 0.003(7) -0.006(7) C39 0.019(8) 0.032(8) 0.027(7) -0.007(6) -0.009(6) 0.003(6) C40 0.041(9) 0.028(8) 0.036(8) 0.012(6) -0.007(7) -0.008(7) C41 0.050(11) 0.031(8) 0.067(11) -0.028(8) 0.001(9) 0.010(8) C42 0.030(9) 0.064(11) 0.028(8) -0.010(7) 0.005(7) -0.004(8) C43 0.045(10) 0.041(9) 0.052(10) -0.002(7) -0.003(8) -0.018(8) C44 0.028(9) 0.025(7) 0.059(10) -0.013(7) 0.005(8) -0.008(6) C45 0.031(8) 0.016(6) 0.032(8) 0.000(6) 0.006(6) -0.004(6) C46 0.025(8) 0.048(9) 0.035(9) 0.010(7) -0.006(7) -0.009(7) C47 0.038(9) 0.052(10) 0.045(9) -0.010(8) -0.005(8) -0.019(8) C48 0.034(9) 0.026(8) 0.062(11) 0.008(7) 0.005(8) 0.004(7) C49 0.030(9) 0.031(8) 0.077(13) -0.009(8) 0.015(9) 0.000(7) C50 0.043(9) 0.047(9) 0.024(8) -0.006(7) 0.007(7) -0.011(7) C51 0.023(8) 0.043(8) 0.032(8) -0.012(6) 0.000(7) -0.006(6) C52 0.038(9) 0.042(9) 0.038(9) -0.001(7) 0.001(7) -0.005(7) C53 0.054(11) 0.039(9) 0.058(11) -0.009(8) -0.002(8) -0.025(8) C54 0.045(10) 0.043(9) 0.054(10) -0.017(8) 0.003(8) -0.029(7) C55 0.039(9) 0.034(8) 0.036(9) -0.006(6) 0.004(7) -0.013(7) C56 0.033(9) 0.050(9) 0.029(8) -0.010(7) -0.004(7) -0.013(7) C57 0.028(9) 0.033(7) 0.037(8) -0.012(6) 0.003(7) -0.007(6) C58 0.047(10) 0.042(8) 0.029(8) -0.012(6) 0.011(7) -0.017(7) C59 0.065(12) 0.029(8) 0.039(9) -0.017(6) 0.011(8) -0.019(7) C60 0.062(12) 0.043(8) 0.016(8) -0.003(6) -0.010(8) -0.016(8) C61 0.044(10) 0.047(9) 0.030(9) -0.009(7) -0.003(8) -0.014(7) C62 0.035(9) 0.030(8) 0.065(11) -0.018(7) 0.012(8) -0.013(7) _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 I1 Cu1 2.4857(17) . ? Te1 Ru4 2.6897(13) . ? Te1 Ru1 2.6954(13) . ? Te1 Ru3 2.7001(14) . ? Te1 Ru2 2.7463(15) . ? Ru1 C2 1.897(14) . ? Ru1 C1 1.918(18) . ? Ru1 C3 2.021(15) . ? Ru1 Cu1 2.6666(18) . ? Ru1 Ru2 2.8099(15) . ? Ru1 Ru5 2.9054(15) . ? Ru1 Ru4 2.9969(16) . ? Ru2 C5 1.887(16) . ? Ru2 C4 1.910(19) . ? Ru2 C3 2.150(13) . ? Ru2 C6 2.198(17) . ? Ru2 Ru3 2.8387(16) . ? Ru2 Ru5 2.8484(14) . ? Ru3 C8 1.860(17) . ? Ru3 C7 1.919(17) . ? Ru3 C6 1.994(17) . ? Ru3 Ru4 2.8499(16) . ? Ru3 Ru5 2.8596(15) . ? Ru4 C11 1.877(17) . ? Ru4 C9 1.927(17) . ? Ru4 C10 1.930(16) . ? Ru4 Cu1 2.6579(19) . ? Ru4 Ru5 2.8889(16) . ? Ru5 C14 1.863(18) . ? Ru5 C13 1.874(16) . ? Ru5 C12 1.892(18) . ? Ru5 Cu1 2.693(2) . ? Cu1 C2 2.515(14) . ? P1 C21 1.785(13) . ? P1 C33 1.801(14) . ? P1 C27 1.812(15) . ? P1 C15 1.806(15) . ? P2 C39 1.790(13) . ? P2 C57 1.791(13) . ? P2 C45 1.827(11) . ? P2 C51 1.824(14) . ? O1 C1 1.123(16) . ? O2 C2 1.136(14) . ? O3 C3 1.166(15) . ? O4 C4 1.126(17) . ? O5 C5 1.143(15) . ? O6 C6 1.171(17) . ? O7 C7 1.140(16) . ? O8 C8 1.170(16) . ? O9 C9 1.136(17) . ? O10 C10 1.109(15) . ? O11 C11 1.138(15) . ? O12 C12 1.136(16) . ? O13 C13 1.188(16) . ? O14 C14 1.166(17) . ? C15 C20 1.364(19) . ? C15 C16 1.384(18) . ? C16 C17 1.40(2) . ? C16 H16 0.9600 . ? C17 C18 1.36(2) . ? C17 H17 0.9601 . ? C18 C19 1.36(2) . ? C18 H18 0.9600 . ? C19 C20 1.403(19) . ? C19 H19 0.9600 . ? C20 H20 0.9601 . ? C21 C26 1.364(17) . ? C21 C22 1.396(19) . ? C22 C23 1.38(2) . ? C22 H22 0.9597 . ? C23 C24 1.38(2) . ? C23 H23 0.9599 . ? C24 C25 1.36(2) . ? C24 H24 0.9600 . ? C25 C26 1.417(19) . ? C25 H25 0.9600 . ? C26 H26 0.9600 . ? C27 C28 1.352(19) . ? C27 C32 1.36(2) . ? C28 C29 1.35(2) . ? C28 H28 0.9601 . ? C29 C30 1.35(2) . ? C29 H29 0.9601 . ? C30 C31 1.36(2) . ? C30 H30 0.9601 . ? C31 C32 1.40(2) . ? C31 H31 0.9600 . ? C32 H32 0.9600 . ? C33 C38 1.370(18) . ? C33 C34 1.42(2) . ? C34 C35 1.35(2) . ? C34 H34 0.9601 . ? C35 C36 1.35(2) . ? C35 H35 0.9600 . ? C36 C37 1.37(2) . ? C36 H36 0.9601 . ? C37 C38 1.39(2) . ? C37 H37 0.9600 . ? C38 H38 0.9600 . ? C39 C44 1.383(18) . ? C39 C40 1.429(17) . ? C40 C41 1.344(19) . ? C40 H40 0.9600 . ? C41 C42 1.40(2) . ? C41 H41 0.9600 . ? C42 C43 1.363(19) . ? C42 H42 0.9600 . ? C43 C44 1.396(19) . ? C43 H43 0.9600 . ? C44 H44 0.9601 . ? C45 C46 1.368(17) . ? C45 C50 1.373(17) . ? C46 C47 1.395(18) . ? C46 H46 0.9600 . ? C47 C48 1.411(19) . ? C47 H47 0.9599 . ? C48 C49 1.37(2) . ? C48 H48 0.9601 . ? C49 C50 1.381(18) . ? C49 H49 0.9601 . ? C50 H50 0.9600 . ? C51 C52 1.377(17) . ? C51 C56 1.388(17) . ? C52 C53 1.384(19) . ? C52 H52 0.9601 . ? C53 C54 1.404(19) . ? C53 H53 0.9601 . ? C54 C55 1.354(18) . ? C54 H54 0.9599 . ? C55 C56 1.370(18) . ? C55 H55 0.9601 . ? C56 H56 0.9597 . ? C57 C58 1.364(17) . ? C57 C62 1.415(18) . ? C58 C59 1.353(17) . ? C58 H58 0.9601 . ? C59 C60 1.420(19) . ? C59 H59 0.9600 . ? C60 C61 1.353(19) . ? C60 H60 0.9599 . ? C61 C62 1.397(18) . ? C61 H61 0.9601 . ? C62 H62 0.9600 . ? 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 Ru4 Te1 Ru1 67.63(4) . . ? Ru4 Te1 Ru3 63.84(4) . . ? Ru1 Te1 Ru3 97.52(4) . . ? Ru4 Te1 Ru2 96.96(4) . . ? Ru1 Te1 Ru2 62.17(4) . . ? Ru3 Te1 Ru2 62.82(4) . . ? C2 Ru1 C1 89.5(5) . . ? C2 Ru1 C3 91.5(6) . . ? C1 Ru1 C3 99.2(6) . . ? C2 Ru1 Cu1 64.3(4) . . ? C1 Ru1 Cu1 114.3(4) . . ? C3 Ru1 Cu1 137.3(4) . . ? C2 Ru1 Te1 172.9(4) . . ? C1 Ru1 Te1 87.0(4) . . ? C3 Ru1 Te1 95.2(4) . . ? Cu1 Ru1 Te1 111.68(6) . . ? C2 Ru1 Ru2 127.0(4) . . ? C1 Ru1 Ru2 125.9(4) . . ? C3 Ru1 Ru2 49.6(4) . . ? Cu1 Ru1 Ru2 117.25(6) . . ? Te1 Ru1 Ru2 59.80(4) . . ? C2 Ru1 Ru5 96.1(4) . . ? C1 Ru1 Ru5 165.8(4) . . ? C3 Ru1 Ru5 93.7(4) . . ? Cu1 Ru1 Ru5 57.60(5) . . ? Te1 Ru1 Ru5 86.01(4) . . ? Ru2 Ru1 Ru5 59.76(4) . . ? C2 Ru1 Ru4 119.4(4) . . ? C1 Ru1 Ru4 107.4(4) . . ? C3 Ru1 Ru4 138.6(4) . . ? Cu1 Ru1 Ru4 55.61(5) . . ? Te1 Ru1 Ru4 56.09(3) . . ? Ru2 Ru1 Ru4 88.95(4) . . ? Ru5 Ru1 Ru4 58.58(4) . . ? C5 Ru2 C4 90.2(6) . . ? C5 Ru2 C3 93.7(5) . . ? C4 Ru2 C3 86.7(6) . . ? C5 Ru2 C6 87.5(5) . . ? C4 Ru2 C6 89.7(6) . . ? C3 Ru2 C6 176.2(6) . . ? C5 Ru2 Te1 93.0(4) . . ? C4 Ru2 Te1 176.2(4) . . ? C3 Ru2 Te1 90.9(4) . . ? C6 Ru2 Te1 92.7(5) . . ? C5 Ru2 Ru1 122.9(4) . . ? C4 Ru2 Ru1 118.3(4) . . ? C3 Ru2 Ru1 45.7(4) . . ? C6 Ru2 Ru1 135.9(4) . . ? Te1 Ru2 Ru1 58.03(4) . . ? C5 Ru2 Ru3 113.9(4) . . ? C4 Ru2 Ru3 122.7(4) . . ? C3 Ru2 Ru3 137.5(4) . . ? C6 Ru2 Ru3 44.4(4) . . ? Te1 Ru2 Ru3 57.79(4) . . ? Ru1 Ru2 Ru3 91.82(5) . . ? C5 Ru2 Ru5 173.6(4) . . ? C4 Ru2 Ru5 91.0(4) . . ? C3 Ru2 Ru5 92.6(3) . . ? C6 Ru2 Ru5 86.3(4) . . ? Te1 Ru2 Ru5 86.19(4) . . ? Ru1 Ru2 Ru5 61.79(4) . . ? Ru3 Ru2 Ru5 60.37(4) . . ? C8 Ru3 C7 91.3(6) . . ? C8 Ru3 C6 103.2(7) . . ? C7 Ru3 C6 92.0(7) . . ? C8 Ru3 Te1 155.5(5) . . ? C7 Ru3 Te1 98.4(4) . . ? C6 Ru3 Te1 98.9(4) . . ? C8 Ru3 Ru2 130.6(5) . . ? C7 Ru3 Ru2 125.1(4) . . ? C6 Ru3 Ru2 50.5(5) . . ? Te1 Ru3 Ru2 59.39(4) . . ? C8 Ru3 Ru4 97.8(4) . . ? C7 Ru3 Ru4 119.8(4) . . ? C6 Ru3 Ru4 141.3(5) . . ? Te1 Ru3 Ru4 57.90(4) . . ? Ru2 Ru3 Ru4 91.37(4) . . ? C8 Ru3 Ru5 82.9(4) . . ? C7 Ru3 Ru5 174.1(4) . . ? C6 Ru3 Ru5 89.9(5) . . ? Te1 Ru3 Ru5 86.84(4) . . ? Ru2 Ru3 Ru5 59.98(4) . . ? Ru4 Ru3 Ru5 60.79(4) . . ? C11 Ru4 C9 97.6(6) . . ? C11 Ru4 C10 93.0(6) . . ? C9 Ru4 C10 91.2(6) . . ? C11 Ru4 Cu1 89.2(4) . . ? C9 Ru4 Cu1 158.3(4) . . ? C10 Ru4 Cu1 67.9(4) . . ? C11 Ru4 Te1 89.5(4) . . ? C9 Ru4 Te1 88.6(4) . . ? C10 Ru4 Te1 177.4(5) . . ? Cu1 Ru4 Te1 112.14(6) . . ? C11 Ru4 Ru3 143.4(4) . . ? C9 Ru4 Ru3 67.3(5) . . ? C10 Ru4 Ru3 119.3(4) . . ? Cu1 Ru4 Ru3 117.41(6) . . ? Te1 Ru4 Ru3 58.26(4) . . ? C11 Ru4 Ru5 141.9(4) . . ? C9 Ru4 Ru5 120.1(5) . . ? C10 Ru4 Ru5 91.5(5) . . ? Cu1 Ru4 Ru5 57.90(5) . . ? Te1 Ru4 Ru5 86.44(4) . . ? Ru3 Ru4 Ru5 59.77(4) . . ? C11 Ru4 Ru1 87.5(4) . . ? C9 Ru4 Ru1 144.5(4) . . ? C10 Ru4 Ru1 123.7(4) . . ? Cu1 Ru4 Ru1 55.88(5) . . ? Te1 Ru4 Ru1 56.28(3) . . ? Ru3 Ru4 Ru1 87.84(4) . . ? Ru5 Ru4 Ru1 59.12(4) . . ? C14 Ru5 C13 97.3(6) . . ? C14 Ru5 C12 92.0(7) . . ? C13 Ru5 C12 91.7(6) . . ? C14 Ru5 Cu1 76.9(4) . . ? C13 Ru5 Cu1 74.7(4) . . ? C12 Ru5 Cu1 160.9(4) . . ? C14 Ru5 Ru2 95.4(4) . . ? C13 Ru5 Ru2 165.6(4) . . ? C12 Ru5 Ru2 81.0(4) . . ? Cu1 Ru5 Ru2 115.08(5) . . ? C14 Ru5 Ru3 154.6(4) . . ? C13 Ru5 Ru3 107.0(5) . . ? C12 Ru5 Ru3 80.6(5) . . ? Cu1 Ru5 Ru3 115.93(6) . . ? Ru2 Ru5 Ru3 59.65(4) . . ? C14 Ru5 Ru4 130.7(4) . . ? C13 Ru5 Ru4 86.6(5) . . ? C12 Ru5 Ru4 137.2(5) . . ? Cu1 Ru5 Ru4 56.74(5) . . ? Ru2 Ru5 Ru4 90.38(4) . . ? Ru3 Ru5 Ru4 59.44(4) . . ? C14 Ru5 Ru1 79.6(4) . . ? C13 Ru5 Ru1 130.9(4) . . ? C12 Ru5 Ru1 137.1(4) . . ? Cu1 Ru5 Ru1 56.74(4) . . ? Ru2 Ru5 Ru1 58.45(4) . . ? Ru3 Ru5 Ru1 89.46(4) . . ? Ru4 Ru5 Ru1 62.29(4) . . ? I1 Cu1 C2 99.0(3) . . ? I1 Cu1 Ru4 144.17(8) . . ? C2 Cu1 Ru4 111.0(3) . . ? I1 Cu1 Ru1 140.53(8) . . ? C2 Cu1 Ru1 42.8(3) . . ? Ru4 Cu1 Ru1 68.51(5) . . ? I1 Cu1 Ru5 136.75(8) . . ? C2 Cu1 Ru5 88.4(3) . . ? Ru4 Cu1 Ru5 65.35(5) . . ? Ru1 Cu1 Ru5 65.65(5) . . ? C21 P1 C33 109.9(6) . . ? C21 P1 C27 107.9(6) . . ? C33 P1 C27 110.4(6) . . ? C21 P1 C15 109.3(7) . . ? C33 P1 C15 110.1(6) . . ? C27 P1 C15 109.2(7) . . ? C39 P2 C57 111.9(6) . . ? C39 P2 C45 108.5(6) . . ? C57 P2 C45 110.3(6) . . ? C39 P2 C51 108.3(6) . . ? C57 P2 C51 107.2(6) . . ? C45 P2 C51 110.6(6) . . ? O1 C1 Ru1 178.2(14) . . ? O2 C2 Ru1 171.1(11) . . ? O2 C2 Cu1 115.5(9) . . ? Ru1 C2 Cu1 72.9(5) . . ? O3 C3 Ru1 139.8(11) . . ? O3 C3 Ru2 135.5(11) . . ? Ru1 C3 Ru2 84.6(6) . . ? O4 C4 Ru2 176.2(14) . . ? O5 C5 Ru2 176.7(13) . . ? O6 C6 Ru3 143.6(13) . . ? O6 C6 Ru2 131.3(12) . . ? Ru3 C6 Ru2 85.1(7) . . ? O7 C7 Ru3 178.5(12) . . ? O8 C8 Ru3 179.3(15) . . ? O9 C9 Ru4 167.4(14) . . ? O10 C10 Ru4 173.4(14) . . ? O11 C11 Ru4 177.3(12) . . ? O12 C12 Ru5 175.7(13) . . ? O13 C13 Ru5 173.0(13) . . ? O14 C14 Ru5 175.5(13) . . ? C20 C15 C16 120.0(15) . . ? C20 C15 P1 120.4(11) . . ? C16 C15 P1 119.6(13) . . ? C15 C16 C17 118.6(17) . . ? C15 C16 H16 122.9 . . ? C17 C16 H16 118.5 . . ? C18 C17 C16 121.0(16) . . ? C18 C17 H17 117.4 . . ? C16 C17 H17 121.5 . . ? C19 C18 C17 120.5(17) . . ? C19 C18 H18 119.9 . . ? C17 C18 H18 119.6 . . ? C18 C19 C20 119.3(17) . . ? C18 C19 H19 121.1 . . ? C20 C19 H19 119.6 . . ? C15 C20 C19 120.5(15) . . ? C15 C20 H20 119.1 . . ? C19 C20 H20 120.4 . . ? C26 C21 C22 118.3(13) . . ? C26 C21 P1 121.4(11) . . ? C22 C21 P1 120.2(11) . . ? C23 C22 C21 121.8(15) . . ? C23 C22 H22 119.4 . . ? C21 C22 H22 118.8 . . ? C22 C23 C24 118.4(16) . . ? C22 C23 H23 122.4 . . ? C24 C23 H23 119.2 . . ? C25 C24 C23 121.9(15) . . ? C25 C24 H24 119.8 . . ? C23 C24 H24 118.3 . . ? C24 C25 C26 118.6(14) . . ? C24 C25 H25 120.2 . . ? C26 C25 H25 121.2 . . ? C21 C26 C25 121.0(13) . . ? C21 C26 H26 119.5 . . ? C25 C26 H26 119.5 . . ? C28 C27 C32 118.9(15) . . ? C28 C27 P1 123.1(12) . . ? C32 C27 P1 117.9(12) . . ? C29 C28 C27 122.2(16) . . ? C29 C28 H28 119.0 . . ? C27 C28 H28 118.8 . . ? C30 C29 C28 119.6(18) . . ? C30 C29 H29 118.9 . . ? C28 C29 H29 121.5 . . ? C29 C30 C31 120.8(16) . . ? C29 C30 H30 118.9 . . ? C31 C30 H30 120.3 . . ? C30 C31 C32 118.8(16) . . ? C30 C31 H31 119.8 . . ? C32 C31 H31 121.4 . . ? C27 C32 C31 119.4(15) . . ? C27 C32 H32 120.5 . . ? C31 C32 H32 120.1 . . ? C38 C33 C34 117.9(13) . . ? C38 C33 P1 122.6(11) . . ? C34 C33 P1 119.4(10) . . ? C35 C34 C33 120.7(15) . . ? C35 C34 H34 119.5 . . ? C33 C34 H34 119.7 . . ? C34 C35 C36 121.1(16) . . ? C34 C35 H35 118.5 . . ? C36 C35 H35 120.4 . . ? C35 C36 C37 119.1(16) . . ? C35 C36 H36 119.5 . . ? C37 C36 H36 121.3 . . ? C36 C37 C38 121.5(15) . . ? C36 C37 H37 120.5 . . ? C38 C37 H37 118.0 . . ? C33 C38 C37 119.5(14) . . ? C33 C38 H38 119.3 . . ? C37 C38 H38 121.2 . . ? C44 C39 C40 118.3(12) . . ? C44 C39 P2 119.6(10) . . ? C40 C39 P2 121.8(10) . . ? C41 C40 C39 121.0(13) . . ? C41 C40 H40 119.9 . . ? C39 C40 H40 119.1 . . ? C40 C41 C42 118.7(13) . . ? C40 C41 H41 121.5 . . ? C42 C41 H41 119.8 . . ? C43 C42 C41 122.9(14) . . ? C43 C42 H42 116.9 . . ? C41 C42 H42 120.2 . . ? C42 C43 C44 118.0(14) . . ? C42 C43 H43 122.4 . . ? C44 C43 H43 119.5 . . ? C39 C44 C43 121.1(12) . . ? C39 C44 H44 120.1 . . ? C43 C44 H44 118.8 . . ? C46 C45 C50 121.1(11) . . ? C46 C45 P2 118.2(9) . . ? C50 C45 P2 120.6(10) . . ? C45 C46 C47 121.2(13) . . ? C45 C46 H46 119.6 . . ? C47 C46 H46 119.2 . . ? C46 C47 C48 117.5(14) . . ? C46 C47 H47 119.6 . . ? C48 C47 H47 122.9 . . ? C49 C48 C47 120.1(12) . . ? C49 C48 H48 120.9 . . ? C47 C48 H48 119.0 . . ? C48 C49 C50 121.4(13) . . ? C48 C49 H49 118.4 . . ? C50 C49 H49 120.2 . . ? C45 C50 C49 118.7(13) . . ? C45 C50 H50 119.2 . . ? C49 C50 H50 122.1 . . ? C52 C51 C56 120.2(12) . . ? C52 C51 P2 121.3(10) . . ? C56 C51 P2 118.3(10) . . ? C51 C52 C53 120.2(13) . . ? C51 C52 H52 118.5 . . ? C53 C52 H52 121.2 . . ? C52 C53 C54 118.2(13) . . ? C52 C53 H53 119.9 . . ? C54 C53 H53 121.9 . . ? C55 C54 C53 121.3(13) . . ? C55 C54 H54 119.5 . . ? C53 C54 H54 119.3 . . ? C54 C55 C56 120.2(13) . . ? C54 C55 H55 119.6 . . ? C56 C55 H55 120.2 . . ? C55 C56 C51 119.8(12) . . ? C55 C56 H56 121.4 . . ? C51 C56 H56 118.8 . . ? C58 C57 C62 118.8(13) . . ? C58 C57 P2 121.9(11) . . ? C62 C57 P2 119.2(11) . . ? C59 C58 C57 122.1(14) . . ? C59 C58 H58 119.0 . . ? C57 C58 H58 118.9 . . ? C58 C59 C60 119.7(14) . . ? C58 C59 H59 119.9 . . ? C60 C59 H59 120.4 . . ? C61 C60 C59 119.3(12) . . ? C61 C60 H60 121.4 . . ? C59 C60 H60 119.3 . . ? C60 C61 C62 121.0(13) . . ? C60 C61 H61 119.1 . . ? C62 C61 H61 119.9 . . ? C61 C62 C57 119.1(13) . . ? C61 C62 H62 120.1 . . ? C57 C62 H62 120.8 . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.288 _refine_diff_density_min -1.617 _refine_diff_density_rms 0.365 #=============================================END # Attachment 'compound_3b.cif' data_compound_3b #TrackingRef 'Te-Ru-CuX-cif-all-Dalton.cif' _database_code_depnum_ccdc_archive 'CCDC 747389' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C76 H40 Br2 Cu4 O28 P2 Ru10 Te2' _chemical_formula_sum 'C76 H40 Br2 Cu4 O28 P2 Ru10 Te2' _chemical_formula_weight 3142.90 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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 '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 9.439(12) _cell_length_b 15.450(3) _cell_length_c 16.008(4) _cell_angle_alpha 104.842(16) _cell_angle_beta 96.48(5) _cell_angle_gamma 98.60(4) _cell_volume 2203(3) _cell_formula_units_Z 1 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 8.63 _cell_measurement_theta_max 12.42 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.369 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1480 _exptl_absorpt_coefficient_mu 4.270 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.4456 _exptl_absorpt_correction_T_max 0.5952 _exptl_absorpt_process_details ; ? ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 'Enraf Nonius TurboCAD4' _diffrn_measurement_method 'non-profiled omega/2theta scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 2 _diffrn_reflns_number 8965 _diffrn_reflns_av_R_equivalents 0.0471 _diffrn_reflns_av_sigmaI/netI 0.0750 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 25.92 _reflns_number_total 8636 _reflns_number_gt 5063 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CAD4 Express (Enraf Nonius, 1994)' _computing_cell_refinement 'CAD4 Express (Enraf Nonius, 1994)' _computing_data_reduction 'XCAD4 (Harms & Wocadlo, 1995)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.0709P)^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 fixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8636 _refine_ls_number_parameters 559 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1085 _refine_ls_R_factor_gt 0.0453 _refine_ls_wR_factor_ref 0.1354 _refine_ls_wR_factor_gt 0.1107 _refine_ls_goodness_of_fit_ref 0.990 _refine_ls_restrained_S_all 0.990 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C -0.0900(11) 0.8005(7) 0.0364(7) 0.046(2) Uani 1 1 d . . . C2 C 0.1540(11) 0.7815(7) -0.0280(6) 0.043(2) Uani 1 1 d . . . C3 C 0.0985(11) 0.7091(7) 0.1090(7) 0.047(2) Uani 1 1 d . . . C4 C 0.1312(11) 1.1187(8) 0.1779(7) 0.051(3) Uani 1 1 d . . . C5 C 0.3770(11) 1.0937(6) 0.1216(7) 0.043(2) Uani 1 1 d . . . C6 C 0.3506(10) 1.1019(7) 0.2949(6) 0.041(2) Uani 1 1 d . . . C7 C 0.3334(12) 1.0254(7) 0.4244(7) 0.049(3) Uani 1 1 d . . . C8 C 0.5786(11) 0.9981(7) 0.3407(7) 0.049(3) Uani 1 1 d . . . C9 C 0.3580(11) 0.8518(7) 0.3560(7) 0.048(2) Uani 1 1 d . . . C10 C 0.1313(13) 0.7092(7) 0.2786(7) 0.057(3) Uani 1 1 d . . . C11 C 0.3873(10) 0.7079(7) 0.2097(7) 0.043(2) Uani 1 1 d . . . C12 C -0.1207(12) 0.8516(8) 0.2190(7) 0.056(3) Uani 1 1 d . . . C13 C 0.0251(11) 1.0353(8) 0.3103(7) 0.046(2) Uani 1 1 d . . . C14 C 0.0603(10) 0.8884(8) 0.3690(7) 0.048(3) Uani 1 1 d . . . C15 C 0.6348(9) 0.3640(6) 0.3333(6) 0.035(2) Uani 1 1 d . . . C16 C 0.6566(12) 0.3750(7) 0.4232(6) 0.050(3) Uani 1 1 d . . . H16 H 0.6274 0.4234 0.4607 0.060 Uiso 1 1 calc R . . C17 C 0.7216(12) 0.3143(8) 0.4566(7) 0.057(3) Uani 1 1 d . . . H17 H 0.7378 0.3223 0.5168 0.069 Uiso 1 1 calc R . . C18 C 0.7623(11) 0.2423(7) 0.4017(8) 0.052(3) Uani 1 1 d . . . H18 H 0.8037 0.2005 0.4244 0.063 Uiso 1 1 calc R . . C19 C 0.7430(11) 0.2313(7) 0.3145(8) 0.051(3) Uani 1 1 d . . . H19 H 0.7739 0.1830 0.2779 0.061 Uiso 1 1 calc R . . C20 C 0.6783(10) 0.2905(6) 0.2792(7) 0.044(2) Uani 1 1 d . . . H20 H 0.6636 0.2814 0.2189 0.053 Uiso 1 1 calc R . . C21 C 0.6390(11) 0.5559(6) 0.3654(6) 0.042(2) Uani 1 1 d . . . C22 C 0.7871(12) 0.5757(8) 0.3938(7) 0.060(3) Uani 1 1 d . . . H22 H 0.8429 0.5316 0.3762 0.072 Uiso 1 1 calc R . . C23 C 0.8521(12) 0.6596(8) 0.4475(7) 0.061(3) Uani 1 1 d . . . H23 H 0.9523 0.6736 0.4643 0.073 Uiso 1 1 calc R . . C24 C 0.7689(15) 0.7221(8) 0.4760(7) 0.065(3) Uani 1 1 d . . . H24 H 0.8127 0.7788 0.5135 0.079 Uiso 1 1 calc R . . C25 C 0.6209(14) 0.7032(7) 0.4505(8) 0.064(3) Uani 1 1 d . . . H25 H 0.5652 0.7464 0.4718 0.077 Uiso 1 1 calc R . . C26 C 0.5563(13) 0.6212(7) 0.3941(7) 0.053(3) Uani 1 1 d . . . H26 H 0.4568 0.6090 0.3748 0.063 Uiso 1 1 calc R . . C27 C 0.3641(10) 0.4285(6) 0.2855(7) 0.042(2) Uani 1 1 d . . . C28 C 0.2966(12) 0.3831(8) 0.3372(7) 0.055(3) Uani 1 1 d . . . H28 H 0.3496 0.3602 0.3764 0.066 Uiso 1 1 calc R . . C29 C 0.1463(13) 0.3721(9) 0.3295(9) 0.072(4) Uani 1 1 d . . . H29 H 0.0986 0.3409 0.3639 0.086 Uiso 1 1 calc R . . C30 C 0.0691(13) 0.4050(9) 0.2743(10) 0.079(4) Uani 1 1 d . . . H30 H -0.0309 0.3981 0.2720 0.095 Uiso 1 1 calc R . . C31 C 0.1376(14) 0.4503(9) 0.2193(9) 0.074(4) Uani 1 1 d . . . H31 H 0.0843 0.4726 0.1797 0.088 Uiso 1 1 calc R . . C32 C 0.2823(12) 0.4599(8) 0.2262(8) 0.061(3) Uani 1 1 d . . . H32 H 0.3294 0.4887 0.1899 0.073 Uiso 1 1 calc R . . C33 C 0.5981(10) 0.4408(7) 0.1836(6) 0.041(2) Uani 1 1 d . . . C34 C 0.5221(12) 0.3717(7) 0.1135(7) 0.056(3) Uani 1 1 d . . . H34 H 0.4498 0.3285 0.1223 0.067 Uiso 1 1 calc R . . C35 C 0.5523(15) 0.3662(9) 0.0302(8) 0.072(4) Uani 1 1 d . . . H35 H 0.5038 0.3181 -0.0170 0.087 Uiso 1 1 calc R . . C36 C 0.6549(16) 0.4327(11) 0.0179(9) 0.083(4) Uani 1 1 d . . . H36 H 0.6729 0.4304 -0.0385 0.100 Uiso 1 1 calc R . . C37 C 0.7304(15) 0.5013(11) 0.0856(9) 0.086(4) Uani 1 1 d . . . H37 H 0.8010 0.5449 0.0759 0.103 Uiso 1 1 calc R . . C38 C 0.7026(12) 0.5066(8) 0.1690(7) 0.061(3) Uani 1 1 d . . . H38 H 0.7537 0.5542 0.2158 0.073 Uiso 1 1 calc R . . Br Br 0.25286(11) 0.98184(8) -0.11041(7) 0.0501(3) Uani 1 1 d . . . Cu1 Cu 0.14672(14) 0.96306(9) 0.00943(8) 0.0491(3) Uani 1 1 d . . . Cu2 Cu 0.03256(12) 1.03226(8) -0.12164(8) 0.0415(3) Uani 1 1 d . . . O1 O -0.2059(9) 0.7699(6) 0.0011(6) 0.083(3) Uani 1 1 d . . . O2 O 0.1787(9) 0.7446(6) -0.0949(5) 0.070(2) Uani 1 1 d . . . O3 O 0.0478(10) 0.6323(5) 0.0786(6) 0.076(2) Uani 1 1 d . . . O4 O 0.0807(9) 1.1821(5) 0.1832(6) 0.073(3) Uani 1 1 d . . . O5 O 0.4548(8) 1.1370(5) 0.0930(5) 0.065(2) Uani 1 1 d . . . O6 O 0.3870(8) 1.1750(5) 0.3402(5) 0.0572(19) Uani 1 1 d . . . O7 O 0.3116(10) 1.0621(6) 0.4922(5) 0.072(2) Uani 1 1 d . . . O8 O 0.6978(8) 1.0137(7) 0.3559(6) 0.082(3) Uani 1 1 d . . . O9 O 0.3835(9) 0.8308(6) 0.4184(5) 0.070(2) Uani 1 1 d . . . O10 O 0.0604(12) 0.6601(6) 0.3085(7) 0.101(4) Uani 1 1 d . . . O11 O 0.4700(9) 0.6623(6) 0.2025(5) 0.070(2) Uani 1 1 d . . . O12 O -0.2409(9) 0.8122(7) 0.2031(6) 0.090(3) Uani 1 1 d . . . O13 O -0.0013(8) 1.1030(5) 0.3453(5) 0.065(2) Uani 1 1 d . . . O14 O 0.0525(10) 0.8720(6) 0.4339(6) 0.079(3) Uani 1 1 d . . . P P 0.5584(3) 0.44678(17) 0.29142(16) 0.0379(6) Uani 1 1 d . . . Ru1 Ru 0.10776(8) 0.82974(5) 0.08429(5) 0.03414(18) Uani 1 1 d . . . Ru2 Ru 0.24684(8) 1.02925(5) 0.17672(5) 0.03243(18) Uani 1 1 d . . . Ru3 Ru 0.36860(8) 0.96754(5) 0.31375(5) 0.03614(19) Uani 1 1 d . . . Ru4 Ru 0.24562(8) 0.78398(5) 0.22765(5) 0.03771(19) Uani 1 1 d . . . Ru5 Ru 0.06778(8) 0.91678(5) 0.26173(5) 0.03412(18) Uani 1 1 d . . . Te Te 0.39141(6) 0.89117(4) 0.14283(4) 0.03611(16) 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 0.034(5) 0.043(6) 0.056(6) 0.009(5) 0.005(5) 0.004(5) C2 0.052(6) 0.040(6) 0.040(6) 0.013(5) 0.011(5) 0.008(5) C3 0.044(6) 0.038(6) 0.058(7) 0.016(5) 0.009(5) -0.003(5) C4 0.051(6) 0.048(7) 0.052(6) 0.019(5) -0.008(5) 0.008(5) C5 0.042(5) 0.029(5) 0.055(6) 0.005(5) 0.009(5) 0.001(4) C6 0.043(6) 0.035(5) 0.042(5) 0.011(5) 0.005(4) 0.002(4) C7 0.056(7) 0.037(6) 0.045(6) 0.004(5) 0.002(5) 0.001(5) C8 0.040(6) 0.051(7) 0.064(7) 0.024(6) 0.015(5) 0.008(5) C9 0.052(6) 0.045(6) 0.055(7) 0.024(5) 0.011(5) 0.012(5) C10 0.076(8) 0.030(6) 0.064(7) 0.004(5) 0.026(6) 0.008(5) C11 0.037(5) 0.032(5) 0.063(7) 0.014(5) 0.015(5) 0.007(4) C12 0.044(6) 0.057(7) 0.054(7) 0.009(6) -0.006(5) -0.008(5) C13 0.041(6) 0.055(7) 0.048(6) 0.019(5) 0.014(5) 0.012(5) C14 0.038(5) 0.068(7) 0.044(6) 0.019(5) 0.012(5) 0.016(5) C15 0.028(5) 0.032(5) 0.043(5) 0.008(4) 0.006(4) 0.004(4) C16 0.062(7) 0.048(6) 0.039(6) 0.004(5) 0.012(5) 0.020(5) C17 0.060(7) 0.068(8) 0.046(6) 0.024(6) 0.001(5) 0.011(6) C18 0.048(6) 0.040(6) 0.072(8) 0.018(6) 0.009(6) 0.016(5) C19 0.043(6) 0.036(6) 0.070(8) 0.006(5) 0.008(5) 0.012(5) C20 0.044(6) 0.036(5) 0.051(6) 0.007(5) 0.012(5) 0.010(5) C21 0.054(6) 0.025(5) 0.043(6) 0.000(4) 0.017(5) 0.003(4) C22 0.045(6) 0.054(7) 0.064(7) -0.007(6) 0.009(5) 0.001(5) C23 0.045(6) 0.060(7) 0.060(7) -0.009(6) 0.012(5) -0.003(5) C24 0.089(10) 0.044(7) 0.049(7) -0.003(5) 0.017(7) -0.006(6) C25 0.082(9) 0.035(6) 0.068(8) -0.005(6) 0.011(7) 0.019(6) C26 0.062(7) 0.047(6) 0.049(6) 0.005(5) 0.018(5) 0.015(5) C27 0.030(5) 0.032(5) 0.058(6) 0.008(5) 0.000(4) -0.001(4) C28 0.046(6) 0.057(7) 0.058(7) 0.006(6) 0.015(5) 0.009(5) C29 0.047(7) 0.077(9) 0.092(10) 0.026(8) 0.029(7) -0.002(6) C30 0.037(6) 0.077(9) 0.108(11) -0.005(8) 0.024(7) 0.009(6) C31 0.056(8) 0.063(8) 0.093(10) 0.009(8) -0.001(7) 0.017(7) C32 0.040(6) 0.050(7) 0.094(9) 0.027(7) 0.001(6) 0.004(5) C33 0.038(5) 0.038(5) 0.047(6) 0.011(5) 0.006(4) 0.010(4) C34 0.056(7) 0.045(6) 0.062(7) 0.006(6) 0.016(6) 0.003(5) C35 0.095(10) 0.057(8) 0.056(8) 0.003(6) 0.010(7) 0.010(7) C36 0.087(10) 0.111(13) 0.056(8) 0.025(8) 0.030(8) 0.018(9) C37 0.082(10) 0.099(12) 0.076(10) 0.030(9) 0.033(8) -0.010(9) C38 0.050(7) 0.074(8) 0.045(6) 0.011(6) 0.002(5) -0.013(6) Br 0.0341(5) 0.0699(7) 0.0540(6) 0.0248(6) 0.0156(4) 0.0140(5) Cu1 0.0555(8) 0.0499(8) 0.0405(7) 0.0150(6) 0.0099(6) -0.0002(6) Cu2 0.0326(6) 0.0444(7) 0.0484(7) 0.0140(6) 0.0058(5) 0.0083(5) O1 0.044(5) 0.083(7) 0.100(7) 0.003(5) -0.018(5) 0.003(5) O2 0.088(6) 0.071(6) 0.048(5) 0.004(4) 0.024(4) 0.023(5) O3 0.094(7) 0.032(4) 0.090(6) 0.012(4) 0.007(5) -0.010(4) O4 0.070(6) 0.041(5) 0.093(6) 0.002(4) -0.018(5) 0.015(4) O5 0.058(5) 0.054(5) 0.084(6) 0.027(4) 0.022(4) -0.011(4) O6 0.065(5) 0.041(4) 0.051(4) 0.000(4) -0.005(4) -0.001(4) O7 0.103(7) 0.055(5) 0.048(5) 0.005(4) 0.003(5) 0.004(5) O8 0.032(4) 0.105(7) 0.108(7) 0.046(6) -0.006(4) -0.002(5) O9 0.088(6) 0.065(6) 0.064(5) 0.035(5) 0.000(4) 0.015(5) O10 0.143(9) 0.052(5) 0.124(8) 0.039(6) 0.084(7) 0.004(6) O11 0.075(6) 0.063(5) 0.085(6) 0.024(5) 0.027(5) 0.037(5) O12 0.047(5) 0.105(8) 0.101(7) 0.021(6) 0.011(5) -0.030(5) O13 0.062(5) 0.047(5) 0.085(6) 0.004(4) 0.033(4) 0.019(4) O14 0.094(7) 0.089(7) 0.062(6) 0.039(5) 0.022(5) 0.003(5) P 0.0359(13) 0.0318(13) 0.0432(14) 0.0051(11) 0.0104(11) 0.0035(10) Ru1 0.0319(4) 0.0290(4) 0.0381(4) 0.0051(3) 0.0070(3) 0.0014(3) Ru2 0.0302(4) 0.0276(4) 0.0378(4) 0.0093(3) 0.0030(3) 0.0013(3) Ru3 0.0326(4) 0.0339(4) 0.0395(4) 0.0107(3) 0.0002(3) 0.0021(3) Ru4 0.0386(4) 0.0287(4) 0.0489(5) 0.0149(3) 0.0124(3) 0.0041(3) Ru5 0.0302(4) 0.0342(4) 0.0380(4) 0.0095(3) 0.0096(3) 0.0040(3) Te 0.0293(3) 0.0321(3) 0.0482(4) 0.0126(3) 0.0114(3) 0.0032(2) _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 C1 O1 1.144(12) . ? C1 Ru1 1.877(10) . ? C1 Cu2 2.537(10) 2_575 ? C2 O2 1.145(11) . ? C2 Ru1 1.889(10) . ? C3 O3 1.163(12) . ? C3 Ru1 1.995(10) . ? C3 Ru4 2.161(11) . ? C4 O4 1.140(12) . ? C4 Ru2 1.883(11) . ? C4 Cu2 2.485(11) 2_575 ? C5 O5 1.132(11) . ? C5 Ru2 1.900(10) . ? C6 O6 1.153(11) . ? C6 Ru2 1.991(10) . ? C6 Ru3 2.200(10) . ? C7 O7 1.145(12) . ? C7 Ru3 1.860(11) . ? C8 O8 1.100(11) . ? C8 Ru3 1.940(11) . ? C9 O9 1.138(11) . ? C9 Ru3 2.060(10) . ? C9 Ru4 2.125(11) . ? C10 O10 1.167(13) . ? C10 Ru4 1.863(11) . ? C11 O11 1.123(11) . ? C11 Ru4 1.907(10) . ? C12 O12 1.171(12) . ? C12 Ru5 1.867(11) . ? C13 O13 1.130(12) . ? C13 Ru5 1.919(11) . ? C14 O14 1.139(11) . ? C14 Ru5 1.883(10) . ? C15 C20 1.387(12) . ? C15 C16 1.392(13) . ? C15 P 1.791(9) . ? C16 C17 1.379(14) . ? C16 H16 0.9300 . ? C17 C18 1.364(15) . ? C17 H17 0.9300 . ? C18 C19 1.350(15) . ? C18 H18 0.9300 . ? C19 C20 1.372(13) . ? C19 H19 0.9300 . ? C20 H20 0.9300 . ? C21 C22 1.383(14) . ? C21 C26 1.384(13) . ? C21 P 1.793(9) . ? C22 C23 1.366(15) . ? C22 H22 0.9300 . ? C23 C24 1.357(16) . ? C23 H23 0.9300 . ? C24 C25 1.375(17) . ? C24 H24 0.9300 . ? C25 C26 1.361(15) . ? C25 H25 0.9300 . ? C26 H26 0.9300 . ? C27 C28 1.367(14) . ? C27 C32 1.384(14) . ? C27 P 1.801(10) . ? C28 C29 1.390(15) . ? C28 H28 0.9300 . ? C29 C30 1.329(18) . ? C29 H29 0.9300 . ? C30 C31 1.412(18) . ? C30 H30 0.9300 . ? C31 C32 1.340(15) . ? C31 H31 0.9300 . ? C32 H32 0.9300 . ? C33 C34 1.374(14) . ? C33 C38 1.390(14) . ? C33 P 1.790(10) . ? C34 C35 1.380(15) . ? C34 H34 0.9300 . ? C35 C36 1.371(18) . ? C35 H35 0.9300 . ? C36 C37 1.349(19) . ? C36 H36 0.9300 . ? C37 C38 1.374(16) . ? C37 H37 0.9300 . ? C38 H38 0.9300 . ? Br Cu1 2.3240(19) . ? Br Cu2 2.331(3) . ? Cu1 Cu2 2.598(3) 2_575 ? Cu1 Ru2 2.6167(18) . ? Cu1 Ru1 2.6364(15) . ? Cu1 Cu2 2.773(2) . ? Cu2 C4 2.485(11) 2_575 ? Cu2 C1 2.537(10) 2_575 ? Cu2 Cu1 2.598(3) 2_575 ? Cu2 Ru2 2.633(3) 2_575 ? Cu2 Ru1 2.651(2) 2_575 ? Cu2 Ru5 2.6824(17) 2_575 ? Ru1 Cu2 2.651(2) 2_575 ? Ru1 Te 2.677(3) . ? Ru1 Ru4 2.8094(16) . ? Ru1 Ru5 2.9080(13) . ? Ru1 Ru2 3.0706(17) . ? Ru2 Cu2 2.633(3) 2_575 ? Ru2 Te 2.6745(17) . ? Ru2 Ru3 2.8058(15) . ? Ru2 Ru5 2.9293(19) . ? Ru3 Te 2.7350(12) . ? Ru3 Ru5 2.800(4) . ? Ru3 Ru4 2.8182(16) . ? Ru4 Te 2.7152(15) . ? Ru4 Ru5 2.827(2) . ? Ru5 Cu2 2.6824(17) 2_575 ? 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 O1 C1 Ru1 169.4(10) . . ? O1 C1 Cu2 118.5(8) . 2_575 ? Ru1 C1 Cu2 72.1(3) . 2_575 ? O2 C2 Ru1 173.7(9) . . ? O3 C3 Ru1 141.4(9) . . ? O3 C3 Ru4 133.6(9) . . ? Ru1 C3 Ru4 85.0(4) . . ? O4 C4 Ru2 169.5(10) . . ? O4 C4 Cu2 117.8(8) . 2_575 ? Ru2 C4 Cu2 72.7(4) . 2_575 ? O5 C5 Ru2 175.6(9) . . ? O6 C6 Ru2 143.5(8) . . ? O6 C6 Ru3 132.6(8) . . ? Ru2 C6 Ru3 83.9(4) . . ? O7 C7 Ru3 179.1(10) . . ? O8 C8 Ru3 178.7(10) . . ? O9 C9 Ru3 140.0(9) . . ? O9 C9 Ru4 134.9(9) . . ? Ru3 C9 Ru4 84.6(4) . . ? O10 C10 Ru4 177.9(10) . . ? O11 C11 Ru4 177.0(9) . . ? O12 C12 Ru5 171.5(10) . . ? O13 C13 Ru5 174.1(9) . . ? O14 C14 Ru5 178.3(9) . . ? C20 C15 C16 118.5(9) . . ? C20 C15 P 122.1(7) . . ? C16 C15 P 119.4(7) . . ? C17 C16 C15 120.0(10) . . ? C17 C16 H16 120.0 . . ? C15 C16 H16 120.0 . . ? C18 C17 C16 120.1(10) . . ? C18 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? C19 C18 C17 120.4(10) . . ? C19 C18 H18 119.8 . . ? C17 C18 H18 119.8 . . ? C18 C19 C20 120.8(10) . . ? C18 C19 H19 119.6 . . ? C20 C19 H19 119.6 . . ? C19 C20 C15 120.1(10) . . ? C19 C20 H20 119.9 . . ? C15 C20 H20 119.9 . . ? C22 C21 C26 119.3(10) . . ? C22 C21 P 119.3(8) . . ? C26 C21 P 121.4(8) . . ? C23 C22 C21 120.6(11) . . ? C23 C22 H22 119.7 . . ? C21 C22 H22 119.7 . . ? C24 C23 C22 119.2(11) . . ? C24 C23 H23 120.4 . . ? C22 C23 H23 120.4 . . ? C23 C24 C25 121.3(11) . . ? C23 C24 H24 119.4 . . ? C25 C24 H24 119.4 . . ? C26 C25 C24 119.7(11) . . ? C26 C25 H25 120.2 . . ? C24 C25 H25 120.2 . . ? C25 C26 C21 119.9(11) . . ? C25 C26 H26 120.0 . . ? C21 C26 H26 120.0 . . ? C28 C27 C32 119.7(10) . . ? C28 C27 P 121.2(8) . . ? C32 C27 P 119.0(8) . . ? C27 C28 C29 118.1(11) . . ? C27 C28 H28 121.0 . . ? C29 C28 H28 121.0 . . ? C30 C29 C28 121.7(12) . . ? C30 C29 H29 119.1 . . ? C28 C29 H29 119.1 . . ? C29 C30 C31 120.6(11) . . ? C29 C30 H30 119.7 . . ? C31 C30 H30 119.7 . . ? C32 C31 C30 117.5(12) . . ? C32 C31 H31 121.3 . . ? C30 C31 H31 121.3 . . ? C31 C32 C27 122.3(12) . . ? C31 C32 H32 118.8 . . ? C27 C32 H32 118.8 . . ? C34 C33 C38 119.1(10) . . ? C34 C33 P 119.9(8) . . ? C38 C33 P 121.0(8) . . ? C33 C34 C35 120.3(11) . . ? C33 C34 H34 119.8 . . ? C35 C34 H34 119.8 . . ? C36 C35 C34 119.1(12) . . ? C36 C35 H35 120.5 . . ? C34 C35 H35 120.5 . . ? C37 C36 C35 121.5(12) . . ? C37 C36 H36 119.2 . . ? C35 C36 H36 119.2 . . ? C36 C37 C38 119.8(13) . . ? C36 C37 H37 120.1 . . ? C38 C37 H37 120.1 . . ? C37 C38 C33 120.1(11) . . ? C37 C38 H38 120.0 . . ? C33 C38 H38 120.0 . . ? Cu1 Br Cu2 73.12(7) . . ? Br Cu1 Cu2 161.47(7) . 2_575 ? Br Cu1 Ru2 129.68(8) . . ? Cu2 Cu1 Ru2 60.65(7) 2_575 . ? Br Cu1 Ru1 134.01(7) . . ? Cu2 Cu1 Ru1 60.85(5) 2_575 . ? Ru2 Cu1 Ru1 71.54(5) . . ? Br Cu1 Cu2 53.56(7) . . ? Cu2 Cu1 Cu2 107.95(8) 2_575 . ? Ru2 Cu1 Cu2 135.38(6) . . ? Ru1 Cu1 Cu2 144.74(7) . . ? Br Cu2 C4 98.4(3) . 2_575 ? Br Cu2 C1 105.3(2) . 2_575 ? C4 Cu2 C1 152.7(4) 2_575 2_575 ? Br Cu2 Cu1 125.35(8) . 2_575 ? C4 Cu2 Cu1 76.7(3) 2_575 2_575 ? C1 Cu2 Cu1 78.6(2) 2_575 2_575 ? Br Cu2 Ru2 141.23(8) . 2_575 ? C4 Cu2 Ru2 43.1(3) 2_575 2_575 ? C1 Cu2 Ru2 113.1(2) 2_575 2_575 ? Cu1 Cu2 Ru2 60.02(7) 2_575 2_575 ? Br Cu2 Ru1 147.58(7) . 2_575 ? C4 Cu2 Ru1 113.4(3) 2_575 2_575 ? C1 Cu2 Ru1 42.4(2) 2_575 2_575 ? Cu1 Cu2 Ru1 60.29(6) 2_575 2_575 ? Ru2 Cu2 Ru1 71.06(7) 2_575 2_575 ? Br Cu2 Ru5 121.63(7) . 2_575 ? C4 Cu2 Ru5 91.3(2) 2_575 2_575 ? C1 Cu2 Ru5 87.9(2) 2_575 2_575 ? Cu1 Cu2 Ru5 112.94(8) 2_575 2_575 ? Ru2 Cu2 Ru5 66.88(6) 2_575 2_575 ? Ru1 Cu2 Ru5 66.08(4) 2_575 2_575 ? Br Cu2 Cu1 53.32(5) . . ? C4 Cu2 Cu1 85.4(2) 2_575 . ? C1 Cu2 Cu1 97.8(2) 2_575 . ? Cu1 Cu2 Cu1 72.05(8) 2_575 . ? Ru2 Cu2 Cu1 113.78(7) 2_575 . ? Ru1 Cu2 Cu1 120.66(6) 2_575 . ? Ru5 Cu2 Cu1 173.24(6) 2_575 . ? C33 P C15 110.6(4) . . ? C33 P C21 110.6(4) . . ? C15 P C21 106.4(5) . . ? C33 P C27 107.8(5) . . ? C15 P C27 111.5(4) . . ? C21 P C27 110.1(5) . . ? C1 Ru1 C2 89.6(4) . . ? C1 Ru1 C3 91.1(4) . . ? C2 Ru1 C3 91.1(4) . . ? C1 Ru1 Cu1 90.6(3) . . ? C2 Ru1 Cu1 72.0(3) . . ? C3 Ru1 Cu1 162.9(3) . . ? C1 Ru1 Cu2 65.6(3) . 2_575 ? C2 Ru1 Cu2 123.1(3) . 2_575 ? C3 Ru1 Cu2 136.4(3) . 2_575 ? Cu1 Ru1 Cu2 58.87(5) . 2_575 ? C1 Ru1 Te 172.0(3) . . ? C2 Ru1 Te 88.6(3) . . ? C3 Ru1 Te 96.8(3) . . ? Cu1 Ru1 Te 81.37(5) . . ? Cu2 Ru1 Te 109.14(7) 2_575 . ? C1 Ru1 Ru4 128.1(3) . . ? C2 Ru1 Ru4 119.1(3) . . ? C3 Ru1 Ru4 50.0(3) . . ? Cu1 Ru1 Ru4 137.23(6) . . ? Cu2 Ru1 Ru4 116.33(5) 2_575 . ? Te Ru1 Ru4 59.27(5) . . ? C1 Ru1 Ru5 96.0(3) . . ? C2 Ru1 Ru5 173.7(3) . . ? C3 Ru1 Ru5 91.7(3) . . ? Cu1 Ru1 Ru5 105.01(4) . . ? Cu2 Ru1 Ru5 57.48(4) 2_575 . ? Te Ru1 Ru5 85.50(7) . . ? Ru4 Ru1 Ru5 59.23(4) . . ? C1 Ru1 Ru2 119.3(3) . . ? C2 Ru1 Ru2 116.0(3) . . ? C3 Ru1 Ru2 137.6(3) . . ? Cu1 Ru1 Ru2 53.93(4) . . ? Cu2 Ru1 Ru2 54.20(7) 2_575 . ? Te Ru1 Ru2 54.95(5) . . ? Ru4 Ru1 Ru2 87.59(5) . . ? Ru5 Ru1 Ru2 58.60(4) . . ? C4 Ru2 C5 88.0(4) . . ? C4 Ru2 C6 89.2(4) . . ? C5 Ru2 C6 91.4(4) . . ? C4 Ru2 Cu1 87.4(3) . . ? C5 Ru2 Cu1 75.5(3) . . ? C6 Ru2 Cu1 166.6(3) . . ? C4 Ru2 Cu2 64.3(3) . 2_575 ? C5 Ru2 Cu2 126.4(3) . 2_575 ? C6 Ru2 Cu2 129.9(3) . 2_575 ? Cu1 Ru2 Cu2 59.33(6) . 2_575 ? C4 Ru2 Te 169.2(3) . . ? C5 Ru2 Te 89.0(3) . . ? C6 Ru2 Te 101.3(3) . . ? Cu1 Ru2 Te 81.78(6) . . ? Cu2 Ru2 Te 109.76(7) 2_575 . ? C4 Ru2 Ru3 130.5(3) . . ? C5 Ru2 Ru3 117.2(3) . . ? C6 Ru2 Ru3 51.2(3) . . ? Cu1 Ru2 Ru3 137.84(5) . . ? Cu2 Ru2 Ru3 115.55(6) 2_575 . ? Te Ru2 Ru3 59.82(4) . . ? C4 Ru2 Ru5 98.0(3) . . ? C5 Ru2 Ru5 174.0(3) . . ? C6 Ru2 Ru5 88.3(3) . . ? Cu1 Ru2 Ru5 104.93(6) . . ? Cu2 Ru2 Ru5 57.37(6) 2_575 . ? Te Ru2 Ru5 85.12(6) . . ? Ru3 Ru2 Ru5 58.39(7) . . ? C4 Ru2 Ru1 118.2(3) . . ? C5 Ru2 Ru1 119.4(3) . . ? C6 Ru2 Ru1 137.5(3) . . ? Cu1 Ru2 Ru1 54.53(4) . . ? Cu2 Ru2 Ru1 54.75(5) 2_575 . ? Te Ru2 Ru1 55.02(6) . . ? Ru3 Ru2 Ru1 87.24(5) . . ? Ru5 Ru2 Ru1 57.93(4) . . ? C7 Ru3 C8 96.5(5) . . ? C7 Ru3 C9 86.1(4) . . ? C8 Ru3 C9 93.5(4) . . ? C7 Ru3 C6 80.8(4) . . ? C8 Ru3 C6 92.8(4) . . ? C9 Ru3 C6 166.1(4) . . ? C7 Ru3 Te 172.7(3) . . ? C8 Ru3 Te 89.1(3) . . ? C9 Ru3 Te 98.3(3) . . ? C6 Ru3 Te 94.2(3) . . ? C7 Ru3 Ru5 87.9(3) . . ? C8 Ru3 Ru5 175.6(3) . . ? C9 Ru3 Ru5 86.9(3) . . ? C6 Ru3 Ru5 87.8(3) . . ? Te Ru3 Ru5 86.57(7) . . ? C7 Ru3 Ru2 115.3(3) . . ? C8 Ru3 Ru2 114.7(3) . . ? C9 Ru3 Ru2 140.7(3) . . ? C6 Ru3 Ru2 44.9(3) . . ? Te Ru3 Ru2 57.71(4) . . ? Ru5 Ru3 Ru2 63.01(5) . . ? C7 Ru3 Ru4 122.2(3) . . ? C8 Ru3 Ru4 116.8(3) . . ? C9 Ru3 Ru4 48.7(3) . . ? C6 Ru3 Ru4 137.0(3) . . ? Te Ru3 Ru4 58.52(4) . . ? Ru5 Ru3 Ru4 60.42(5) . . ? Ru2 Ru3 Ru4 92.84(5) . . ? C10 Ru4 C11 94.4(4) . . ? C10 Ru4 C9 86.9(5) . . ? C11 Ru4 C9 90.1(4) . . ? C10 Ru4 C3 83.8(4) . . ? C11 Ru4 C3 95.3(4) . . ? C9 Ru4 C3 169.6(4) . . ? C10 Ru4 Te 175.0(4) . . ? C11 Ru4 Te 88.3(3) . . ? C9 Ru4 Te 97.3(3) . . ? C3 Ru4 Te 91.8(3) . . ? C10 Ru4 Ru1 117.1(4) . . ? C11 Ru4 Ru1 119.2(3) . . ? C9 Ru4 Ru1 138.1(3) . . ? C3 Ru4 Ru1 45.0(3) . . ? Te Ru4 Ru1 57.94(6) . . ? C10 Ru4 Ru3 123.1(3) . . ? C11 Ru4 Ru3 112.9(3) . . ? C9 Ru4 Ru3 46.7(3) . . ? C3 Ru4 Ru3 137.2(3) . . ? Te Ru4 Ru3 59.21(4) . . ? Ru1 Ru4 Ru3 92.31(5) . . ? C10 Ru4 Ru5 91.3(3) . . ? C11 Ru4 Ru5 172.2(3) . . ? C9 Ru4 Ru5 85.0(3) . . ? C3 Ru4 Ru5 90.5(3) . . ? Te Ru4 Ru5 86.41(6) . . ? Ru1 Ru4 Ru5 62.13(4) . . ? Ru3 Ru4 Ru5 59.47(7) . . ? C12 Ru5 C14 90.5(5) . . ? C12 Ru5 C13 99.4(5) . . ? C14 Ru5 C13 91.3(4) . . ? C12 Ru5 Cu2 72.2(3) . 2_575 ? C14 Ru5 Cu2 156.0(3) . 2_575 ? C13 Ru5 Cu2 75.8(3) . 2_575 ? C12 Ru5 Ru3 164.5(4) . . ? C14 Ru5 Ru3 86.9(3) . . ? C13 Ru5 Ru3 95.9(3) . . ? Cu2 Ru5 Ru3 114.15(6) 2_575 . ? C12 Ru5 Ru4 104.5(4) . . ? C14 Ru5 Ru4 85.2(3) . . ? C13 Ru5 Ru4 155.8(3) . . ? Cu2 Ru5 Ru4 114.73(5) 2_575 . ? Ru3 Ru5 Ru4 60.12(6) . . ? C12 Ru5 Ru1 81.3(4) . . ? C14 Ru5 Ru1 138.9(3) . . ? C13 Ru5 Ru1 129.7(3) . . ? Cu2 Ru5 Ru1 56.44(4) 2_575 . ? Ru3 Ru5 Ru1 90.63(7) . . ? Ru4 Ru5 Ru1 58.65(4) . . ? C12 Ru5 Ru2 127.1(3) . . ? C14 Ru5 Ru2 141.9(3) . . ? C13 Ru5 Ru2 78.0(3) . . ? Cu2 Ru5 Ru2 55.75(7) 2_575 . ? Ru3 Ru5 Ru2 58.60(5) . . ? Ru4 Ru5 Ru2 90.09(6) . . ? Ru1 Ru5 Ru2 63.47(4) . . ? Ru2 Te Ru1 70.03(7) . . ? Ru2 Te Ru4 98.20(6) . . ? Ru1 Te Ru4 62.80(5) . . ? Ru2 Te Ru3 62.48(4) . . ? Ru1 Te Ru3 97.16(7) . . ? Ru4 Te Ru3 62.27(4) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.92 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.398 _refine_diff_density_min -1.110 _refine_diff_density_rms 0.188 #=============================================END # Attachment 'compound_4b.cif' data_compound_4b #TrackingRef 'Te-Ru-CuX-cif-all-Dalton.cif' _database_code_depnum_ccdc_archive 'CCDC 747390' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C62 H40 Br2 Cu2 O14 P2 Ru5 Te' _chemical_formula_sum 'C62 H40 Br2 Cu2 O14 P2 Ru5 Te' _chemical_formula_weight 1990.73 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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 '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 13.54570(29) _cell_length_b 14.07920(29) _cell_length_c 20.04260(50) _cell_angle_alpha 78.6080(10) _cell_angle_beta 89.0110(10) _cell_angle_gamma 63.5620(10) _cell_volume 3344.39(13) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 65951 _cell_measurement_theta_min 2.037 _cell_measurement_theta_max 25.028 _exptl_crystal_description prism _exptl_crystal_colour BLACK _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.977 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1908 _exptl_absorpt_coefficient_mu 3.453 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3977 _exptl_absorpt_correction_T_max 0.5196 _exptl_absorpt_process_details ; ? ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27027 _diffrn_reflns_av_R_equivalents 0.0509 _diffrn_reflns_av_sigmaI/netI 0.0561 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 25.04 _reflns_number_total 11680 _reflns_number_gt 8317 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.1148P)^2^+16.7175P] 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 fixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0089(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 11680 _refine_ls_number_parameters 794 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1082 _refine_ls_R_factor_gt 0.0733 _refine_ls_wR_factor_ref 0.2308 _refine_ls_wR_factor_gt 0.1976 _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_restrained_S_all 1.074 _refine_ls_shift/su_max 0.050 _refine_ls_shift/su_mean 0.007 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 Te1 Te 0.15988(6) 0.15114(6) 0.83357(4) 0.0636(3) Uani 1 1 d . . . Ru1 Ru 0.12049(7) -0.01824(7) 0.83121(4) 0.0541(3) Uani 1 1 d . . . Ru2 Ru 0.05324(7) 0.17235(7) 0.71468(5) 0.0616(3) Uani 1 1 d . . . Ru3 Ru 0.26953(8) 0.15061(9) 0.71713(5) 0.0730(3) Uani 1 1 d . . . Ru4 Ru 0.34749(7) -0.02808(7) 0.82756(5) 0.0586(3) Uani 1 1 d . . . Ru5 Ru 0.23642(8) -0.03490(8) 0.70727(5) 0.0637(3) Uani 1 1 d . . . Br1 Br 0.39747(12) -0.37984(10) 0.85683(8) 0.0892(5) Uani 1 1 d . . . Br2 Br -0.1095(3) -0.0418(3) 0.68087(16) 0.1965(15) Uani 1 1 d . . . Cu1 Cu 0.30829(12) -0.19379(11) 0.82386(8) 0.0679(4) Uani 1 1 d . . . Cu2 Cu 0.02717(16) -0.00254(16) 0.71061(10) 0.0957(6) Uani 1 1 d . . . P1 P 0.3666(3) 0.4025(3) 0.42233(17) 0.0715(8) Uani 1 1 d . . . P2 P 0.7441(2) 0.6023(2) 0.02342(14) 0.0542(6) Uani 1 1 d . . . O1 O 0.1492(12) -0.0658(11) 0.9865(6) 0.135(5) Uani 1 1 d . . . O2 O 0.0937(8) -0.2193(7) 0.8320(5) 0.088(3) Uani 1 1 d . . . O3 O -0.1294(8) 0.1022(8) 0.8359(7) 0.113(4) Uani 1 1 d . . . O4 O -0.1413(9) 0.3759(9) 0.7366(6) 0.117(4) Uani 1 1 d . . . O5 O -0.0846(9) 0.1919(9) 0.5921(6) 0.103(3) Uani 1 1 d . . . O6 O 0.0964(11) 0.3288(11) 0.6056(6) 0.151(6) Uani 1 1 d . . . O7 O 0.3114(11) 0.3383(11) 0.7375(7) 0.130(4) Uani 1 1 d . . . O8 O 0.3934(13) 0.1243(17) 0.5928(7) 0.190(8) Uani 1 1 d . . . O9 O 0.5142(8) 0.0488(10) 0.7780(6) 0.123(4) Uani 1 1 d . . . O10 O 0.5587(7) -0.2350(7) 0.8371(5) 0.095(3) Uani 1 1 d . . . O11 O 0.4210(8) -0.0315(8) 0.9687(5) 0.095(3) Uani 1 1 d . . . O12 O 0.2161(14) -0.2327(12) 0.6832(7) 0.147(5) Uani 1 1 d . . . O13 O 0.1733(9) 0.0749(10) 0.5578(5) 0.119(4) Uani 1 1 d . . . O14 O 0.4753(10) -0.1424(14) 0.6751(6) 0.178(8) Uani 1 1 d . . . C1 C 0.1409(12) -0.0514(11) 0.9276(8) 0.087(4) Uani 1 1 d . . . C2 C 0.1102(9) -0.1490(9) 0.8278(6) 0.067(3) Uani 1 1 d . . . C3 C -0.0361(13) 0.0606(11) 0.8309(9) 0.096(4) Uani 1 1 d . . . C4 C -0.0676(11) 0.2988(11) 0.7297(7) 0.078(3) Uani 1 1 d . . . C5 C -0.0327(10) 0.1746(10) 0.6398(8) 0.076(3) Uani 1 1 d . . . C6 C 0.1232(12) 0.2533(14) 0.6528(8) 0.096(4) Uani 1 1 d . . . C7 C 0.2951(13) 0.2661(14) 0.7288(8) 0.101(5) Uani 1 1 d . . . C8 C 0.3441(14) 0.1383(16) 0.6393(8) 0.118(6) Uani 1 1 d . . . C9 C 0.4306(10) 0.0467(10) 0.7797(7) 0.076(3) Uani 1 1 d . . . C10 C 0.4737(10) -0.1614(11) 0.8326(7) 0.076(3) Uani 1 1 d . . . C11 C 0.3918(9) -0.0316(10) 0.9171(7) 0.068(3) Uani 1 1 d . . . C12 C 0.2122(18) -0.1590(15) 0.6959(7) 0.111(6) Uani 1 1 d . . . C13 C 0.1903(11) 0.0380(11) 0.6132(7) 0.083(4) Uani 1 1 d . . . C14 C 0.3868(13) -0.1036(15) 0.6905(7) 0.111(6) Uani 1 1 d . . . C15 C 0.5015(10) 0.2989(12) 0.4575(7) 0.079(4) Uani 1 1 d . . . C16 C 0.5896(13) 0.3228(15) 0.4592(9) 0.111(5) Uani 1 1 d . . . H16 H 0.5741 0.3969 0.4413 0.133 Uiso 1 1 d R . . C17 C 0.6916(14) 0.2440(17) 0.4879(10) 0.122(6) Uani 1 1 d . . . H17 H 0.7546 0.2580 0.4806 0.146 Uiso 1 1 d R . . C18 C 0.7057(14) 0.1451(18) 0.5154(9) 0.112(6) Uani 1 1 d . . . H18 H 0.7714 0.0983 0.5451 0.134 Uiso 1 1 d R . . C19 C 0.6231(16) 0.1143(16) 0.5131(10) 0.142(8) Uani 1 1 d . . . H19 H 0.6349 0.0407 0.5279 0.170 Uiso 1 1 d R . . C20 C 0.5189(13) 0.1929(14) 0.4798(8) 0.107(5) Uani 1 1 d . . . H20 H 0.4596 0.1755 0.4724 0.129 Uiso 1 1 d R . . C21 C 0.2830(10) 0.4619(10) 0.4875(6) 0.071(3) Uani 1 1 d . . . C22 C 0.3338(13) 0.4513(14) 0.5500(7) 0.096(4) Uani 1 1 d . . . H22 H 0.4119 0.4049 0.5585 0.115 Uiso 1 1 d R . . C23 C 0.2674(17) 0.5098(17) 0.5979(8) 0.117(6) Uani 1 1 d . . . H23 H 0.2960 0.5141 0.6401 0.141 Uiso 1 1 d R . . C24 C 0.1534(16) 0.5684(16) 0.5814(9) 0.116(6) Uani 1 1 d . . . H24 H 0.1124 0.5961 0.6185 0.139 Uiso 1 1 d R . . C25 C 0.1050(13) 0.5749(14) 0.5207(8) 0.102(5) Uani 1 1 d . . . H25 H 0.0266 0.6202 0.5132 0.122 Uiso 1 1 d R . . C26 C 0.1688(11) 0.5207(13) 0.4743(7) 0.088(4) Uani 1 1 d . . . H26 H 0.1369 0.5237 0.4310 0.106 Uiso 1 1 d R . . C27 C 0.2961(10) 0.3461(10) 0.3802(7) 0.077(3) Uani 1 1 d . . . C28 C 0.2441(13) 0.2896(14) 0.4180(9) 0.105(5) Uani 1 1 d . . . H28 H 0.2406 0.2895 0.4659 0.126 Uiso 1 1 d R . . C29 C 0.1987(15) 0.2377(14) 0.3855(13) 0.124(6) Uani 1 1 d . . . H29 H 0.1681 0.1925 0.4099 0.148 Uiso 1 1 d R . . C30 C 0.2019(16) 0.2448(16) 0.3175(12) 0.120(6) Uani 1 1 d . . . H30 H 0.1677 0.2098 0.2967 0.144 Uiso 1 1 d R . . C31 C 0.2511(13) 0.2990(15) 0.2822(9) 0.102(5) Uani 1 1 d . . . H31 H 0.2531 0.3072 0.2335 0.122 Uiso 1 1 d R . . C32 C 0.2962(10) 0.3520(11) 0.3103(7) 0.077(3) Uani 1 1 d . . . H32 H 0.3304 0.3914 0.2830 0.093 Uiso 1 1 d R . . C33 C 0.3857(10) 0.5070(11) 0.3650(6) 0.070(3) Uani 1 1 d . . . C34 C 0.4584(12) 0.4805(13) 0.3130(7) 0.091(4) Uani 1 1 d . . . H34 H 0.4938 0.4065 0.3077 0.109 Uiso 1 1 d R . . C35 C 0.4698(16) 0.5675(18) 0.2693(8) 0.110(5) Uani 1 1 d . . . H35 H 0.5182 0.5557 0.2330 0.132 Uiso 1 1 d R . . C36 C 0.4152(17) 0.6710(17) 0.2795(9) 0.117(6) Uani 1 1 d . . . H36 H 0.4210 0.7265 0.2457 0.140 Uiso 1 1 d R . . C37 C 0.3485(14) 0.6923(13) 0.3306(8) 0.103(5) Uani 1 1 d . . . H37 H 0.3223 0.7605 0.3444 0.124 Uiso 1 1 d R . . C38 C 0.3329(12) 0.6114(11) 0.3733(7) 0.086(4) Uani 1 1 d . . . H38 H 0.2755 0.6244 0.4041 0.103 Uiso 1 1 d R . . C39 C 0.8306(8) 0.5564(8) 0.1020(5) 0.057(3) Uani 1 1 d . . . C40 C 0.9143(8) 0.5857(9) 0.1091(6) 0.063(3) Uani 1 1 d . . . H40 H 0.9322 0.6290 0.0724 0.076 Uiso 1 1 d R . . C41 C 0.9783(10) 0.5471(10) 0.1705(8) 0.079(4) Uani 1 1 d . . . H41 H 1.0354 0.5673 0.1780 0.095 Uiso 1 1 d R . . C42 C 0.9597(11) 0.4815(12) 0.2231(8) 0.083(4) Uani 1 1 d . . . H42 H 1.0032 0.4590 0.2657 0.099 Uiso 1 1 d R . . C43 C 0.8802(13) 0.4492(12) 0.2162(7) 0.088(4) Uani 1 1 d . . . H43 H 0.8696 0.4008 0.2534 0.106 Uiso 1 1 d R . . C44 C 0.8137(10) 0.4881(10) 0.1559(6) 0.073(3) Uani 1 1 d . . . H44 H 0.7576 0.4659 0.1496 0.088 Uiso 1 1 d R . . C45 C 0.6041(8) 0.6616(8) 0.0458(6) 0.058(3) Uani 1 1 d . . . C46 C 0.5777(10) 0.7261(9) 0.0936(6) 0.068(3) Uani 1 1 d . . . H46 H 0.6334 0.7367 0.1155 0.081 Uiso 1 1 d R . . C47 C 0.4700(10) 0.7794(10) 0.1102(6) 0.077(4) Uani 1 1 d . . . H47 H 0.4529 0.8243 0.1433 0.092 Uiso 1 1 d R . . C48 C 0.3902(10) 0.7644(12) 0.0779(8) 0.085(4) Uani 1 1 d . . . H48 H 0.3159 0.8056 0.0889 0.102 Uiso 1 1 d R . . C49 C 0.4141(11) 0.7008(12) 0.0313(7) 0.083(4) Uani 1 1 d . . . H49 H 0.3568 0.6869 0.0148 0.100 Uiso 1 1 d R . . C50 C 0.5214(9) 0.6487(9) 0.0151(6) 0.068(3) Uani 1 1 d . . . H50 H 0.5404 0.6094 -0.0211 0.081 Uiso 1 1 d R . . C51 C 0.7760(8) 0.4911(9) -0.0189(6) 0.056(2) Uani 1 1 d . . . C52 C 0.8579(9) 0.3876(9) 0.0103(6) 0.068(3) Uani 1 1 d . . . H52 H 0.8941 0.3751 0.0542 0.081 Uiso 1 1 d R . . C53 C 0.8862(11) 0.3040(10) -0.0239(8) 0.079(4) Uani 1 1 d . . . H53 H 0.9426 0.2340 -0.0015 0.095 Uiso 1 1 d R . . C54 C 0.8347(11) 0.3235(11) -0.0849(8) 0.079(4) Uani 1 1 d . . . H54 H 0.8592 0.2634 -0.1073 0.095 Uiso 1 1 d R . . C55 C 0.7526(12) 0.4242(13) -0.1143(7) 0.082(4) Uani 1 1 d . . . H55 H 0.7176 0.4372 -0.1587 0.099 Uiso 1 1 d R . . C56 C 0.7235(10) 0.5103(10) -0.0812(6) 0.072(3) Uani 1 1 d . . . H56 H 0.6641 0.5803 -0.1003 0.086 Uiso 1 1 d R . . C57 C 0.7694(8) 0.7028(8) -0.0338(5) 0.056(2) Uani 1 1 d . . . C58 C 0.8511(9) 0.6719(10) -0.0803(7) 0.071(3) Uani 1 1 d . . . H58 H 0.8944 0.5969 -0.0820 0.085 Uiso 1 1 d R . . C59 C 0.8701(10) 0.7490(11) -0.1247(7) 0.077(3) Uani 1 1 d . . . H59 H 0.9283 0.7262 -0.1548 0.092 Uiso 1 1 d R . . C60 C 0.8083(13) 0.8557(12) -0.1241(7) 0.093(4) Uani 1 1 d . . . H60 H 0.8221 0.9088 -0.1553 0.111 Uiso 1 1 d R . . C61 C 0.7299(14) 0.8884(10) -0.0799(8) 0.106(5) Uani 1 1 d . . . H61 H 0.6896 0.9642 -0.0794 0.127 Uiso 1 1 d R . . C62 C 0.7075(11) 0.8126(9) -0.0349(7) 0.080(4) Uani 1 1 d . . . H62 H 0.6467 0.8387 -0.0070 0.096 Uiso 1 1 d 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 Te1 0.0638(5) 0.0470(4) 0.0708(5) -0.0068(3) -0.0055(4) -0.0188(3) Ru1 0.0513(5) 0.0455(5) 0.0568(5) -0.0044(4) 0.0036(4) -0.0166(4) Ru2 0.0521(5) 0.0493(5) 0.0718(6) -0.0012(4) -0.0118(4) -0.0167(4) Ru3 0.0617(6) 0.0744(7) 0.0736(7) 0.0164(5) -0.0064(5) -0.0352(5) Ru4 0.0510(5) 0.0523(5) 0.0609(5) 0.0010(4) -0.0072(4) -0.0179(4) Ru5 0.0593(5) 0.0637(6) 0.0511(5) -0.0067(4) 0.0010(4) -0.0147(4) Br1 0.0808(9) 0.0482(7) 0.1218(12) -0.0086(7) -0.0199(8) -0.0171(6) Br2 0.232(3) 0.212(3) 0.193(3) 0.046(2) -0.092(2) -0.174(3) Cu1 0.0658(8) 0.0474(7) 0.0761(9) -0.0064(7) -0.0013(7) -0.0152(6) Cu2 0.0967(13) 0.0926(13) 0.1033(13) -0.0115(10) -0.0137(10) -0.0505(11) P1 0.0628(18) 0.076(2) 0.0659(19) -0.0017(16) -0.0088(15) -0.0274(16) P2 0.0457(14) 0.0466(14) 0.0647(17) -0.0053(12) -0.0021(12) -0.0182(11) O1 0.198(13) 0.162(12) 0.066(7) 0.003(7) -0.003(7) -0.109(11) O2 0.086(6) 0.056(5) 0.126(8) -0.010(5) 0.006(5) -0.037(5) O3 0.058(6) 0.079(6) 0.187(11) -0.021(7) 0.023(6) -0.020(5) O4 0.091(7) 0.087(7) 0.126(8) -0.053(6) -0.028(6) 0.015(6) O5 0.088(7) 0.114(8) 0.102(7) -0.035(6) -0.017(6) -0.033(6) O6 0.136(10) 0.160(11) 0.129(9) 0.096(9) -0.065(8) -0.092(9) O7 0.142(10) 0.115(9) 0.153(11) 0.015(8) -0.024(8) -0.091(9) O8 0.163(13) 0.32(2) 0.091(9) 0.004(11) 0.048(9) -0.129(15) O9 0.063(6) 0.144(10) 0.148(10) 0.017(8) -0.009(6) -0.053(6) O10 0.060(5) 0.072(6) 0.121(8) -0.004(5) -0.002(5) -0.009(5) O11 0.087(6) 0.103(7) 0.084(6) -0.017(6) -0.025(5) -0.032(5) O12 0.231(16) 0.112(10) 0.118(10) -0.043(8) 0.011(10) -0.087(11) O13 0.111(8) 0.129(9) 0.058(6) -0.003(6) -0.013(5) -0.007(7) O14 0.078(8) 0.236(17) 0.111(9) -0.050(10) 0.014(7) 0.030(9) C1 0.099(10) 0.081(9) 0.079(10) 0.003(7) 0.006(8) -0.045(8) C2 0.061(7) 0.044(6) 0.086(8) 0.000(6) 0.010(6) -0.021(5) C3 0.082(10) 0.068(8) 0.148(14) -0.044(9) 0.016(9) -0.035(8) C4 0.069(8) 0.076(8) 0.075(8) -0.010(7) -0.026(6) -0.021(7) C5 0.054(7) 0.072(8) 0.091(9) -0.024(7) -0.003(7) -0.014(6) C6 0.081(9) 0.117(12) 0.093(10) 0.000(9) -0.023(8) -0.057(9) C7 0.090(10) 0.095(11) 0.111(12) 0.023(9) -0.007(8) -0.053(9) C8 0.096(11) 0.158(16) 0.074(10) 0.025(10) 0.004(8) -0.056(11) C9 0.058(7) 0.073(8) 0.090(9) 0.009(7) -0.009(6) -0.032(6) C10 0.058(7) 0.074(8) 0.080(8) 0.006(6) -0.006(6) -0.023(7) C11 0.058(7) 0.065(7) 0.074(8) -0.005(6) -0.010(6) -0.026(6) C12 0.181(18) 0.093(12) 0.064(9) -0.023(8) 0.011(10) -0.062(12) C13 0.075(8) 0.076(8) 0.064(8) 0.000(7) 0.006(7) -0.010(7) C14 0.076(10) 0.136(14) 0.062(8) -0.010(8) 0.006(7) -0.001(9) C15 0.056(7) 0.086(9) 0.076(8) -0.013(7) -0.015(6) -0.016(6) C16 0.078(10) 0.109(12) 0.127(13) -0.014(10) -0.027(9) -0.029(9) C17 0.085(11) 0.116(14) 0.136(15) -0.002(12) -0.045(10) -0.028(10) C18 0.074(10) 0.141(17) 0.088(11) -0.011(11) -0.026(8) -0.024(11) C19 0.092(12) 0.113(14) 0.136(16) 0.041(12) 0.000(11) 0.001(11) C20 0.079(9) 0.111(13) 0.095(11) 0.008(9) 0.006(8) -0.022(9) C21 0.080(8) 0.079(8) 0.050(6) -0.001(6) -0.006(6) -0.037(7) C22 0.094(10) 0.135(13) 0.068(9) -0.007(9) 0.001(8) -0.064(10) C23 0.132(15) 0.162(17) 0.058(9) -0.004(10) -0.003(9) -0.075(14) C24 0.112(14) 0.135(15) 0.077(11) -0.019(10) 0.026(10) -0.038(12) C25 0.076(9) 0.123(13) 0.083(10) 0.000(9) 0.015(8) -0.033(9) C26 0.071(8) 0.118(12) 0.067(8) -0.003(8) 0.001(7) -0.042(8) C27 0.064(7) 0.068(8) 0.087(9) 0.002(7) -0.012(6) -0.025(6) C28 0.090(10) 0.108(12) 0.092(11) 0.001(9) -0.023(8) -0.032(9) C29 0.108(13) 0.092(12) 0.17(2) 0.007(12) -0.031(13) -0.059(10) C30 0.102(13) 0.119(15) 0.128(16) -0.028(13) -0.032(12) -0.039(11) C31 0.075(9) 0.107(12) 0.107(12) -0.031(10) -0.005(9) -0.023(9) C32 0.062(7) 0.073(8) 0.081(9) -0.018(7) -0.014(6) -0.014(6) C33 0.075(8) 0.082(9) 0.056(7) -0.010(6) 0.001(6) -0.039(7) C34 0.089(9) 0.109(11) 0.083(9) -0.037(9) 0.013(8) -0.046(9) C35 0.133(14) 0.158(17) 0.073(9) -0.030(11) 0.030(9) -0.095(14) C36 0.154(17) 0.125(15) 0.090(11) -0.015(11) 0.025(11) -0.083(14) C37 0.116(12) 0.089(10) 0.091(10) -0.002(8) 0.013(9) -0.041(9) C38 0.091(9) 0.077(9) 0.078(9) -0.003(7) 0.010(7) -0.034(8) C39 0.046(5) 0.054(6) 0.064(7) -0.017(5) -0.004(5) -0.014(5) C40 0.052(6) 0.054(6) 0.088(8) -0.019(6) -0.003(6) -0.024(5) C41 0.054(7) 0.069(8) 0.113(11) -0.030(8) -0.016(7) -0.021(6) C42 0.070(8) 0.085(9) 0.085(9) -0.027(8) -0.015(7) -0.023(7) C43 0.103(10) 0.080(9) 0.064(8) -0.006(7) -0.006(7) -0.029(8) C44 0.073(8) 0.075(8) 0.063(7) -0.003(6) -0.002(6) -0.031(6) C45 0.048(5) 0.051(6) 0.067(7) 0.001(5) 0.004(5) -0.022(5) C46 0.067(7) 0.060(7) 0.064(7) -0.002(6) -0.003(6) -0.023(6) C47 0.070(8) 0.072(8) 0.060(7) -0.002(6) 0.016(6) -0.013(6) C48 0.052(7) 0.087(9) 0.094(10) 0.005(8) 0.013(7) -0.021(7) C49 0.063(8) 0.093(10) 0.094(10) -0.015(8) 0.010(7) -0.039(7) C50 0.062(7) 0.056(6) 0.083(8) 0.004(6) 0.002(6) -0.032(6) C51 0.048(5) 0.059(6) 0.065(7) -0.006(5) 0.001(5) -0.031(5) C52 0.063(7) 0.065(7) 0.076(8) -0.014(6) 0.004(6) -0.029(6) C53 0.076(8) 0.055(7) 0.095(10) -0.013(7) 0.011(7) -0.020(6) C54 0.078(8) 0.072(9) 0.103(11) -0.039(8) 0.032(8) -0.041(7) C55 0.086(9) 0.102(11) 0.081(9) -0.032(8) 0.009(7) -0.058(9) C56 0.065(7) 0.072(8) 0.078(8) -0.010(6) -0.004(6) -0.032(6) C57 0.053(6) 0.056(6) 0.057(6) -0.007(5) -0.002(5) -0.023(5) C58 0.051(6) 0.063(7) 0.094(9) -0.022(6) 0.010(6) -0.021(5) C59 0.066(7) 0.083(9) 0.085(9) -0.012(7) 0.018(6) -0.039(7) C60 0.114(11) 0.085(10) 0.086(9) 0.009(8) 0.011(9) -0.062(9) C61 0.126(12) 0.047(7) 0.127(12) -0.011(7) 0.055(11) -0.028(8) C62 0.077(8) 0.052(7) 0.098(9) -0.009(6) 0.028(7) -0.022(6) _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 Te1 Ru1 2.6743(11) . ? Te1 Ru4 2.6907(11) . ? Te1 Ru2 2.7033(12) . ? Te1 Ru3 2.7442(13) . ? Ru1 C1 1.890(16) . ? Ru1 C3 1.906(15) . ? Ru1 C2 1.922(12) . ? Ru1 Cu2 2.671(2) . ? Ru1 Cu1 2.6709(15) . ? Ru1 Ru5 2.9086(12) . ? Ru1 Ru2 2.9843(12) . ? Ru1 Ru4 3.0160(12) . ? Ru2 C4 1.881(14) . ? Ru2 C5 1.902(15) . ? Ru2 C6 2.024(15) . ? Ru2 Cu2 2.655(2) . ? Ru2 Ru3 2.8072(13) . ? Ru2 Ru5 2.8991(13) . ? Ru3 C8 1.839(17) . ? Ru3 C7 1.864(19) . ? Ru3 C6 2.116(14) . ? Ru3 C9 2.237(12) . ? Ru3 Ru4 2.8033(12) . ? Ru3 Ru5 2.8830(15) . ? Ru4 C10 1.878(13) . ? Ru4 C11 1.888(14) . ? Ru4 C9 1.979(12) . ? Ru4 Cu1 2.6274(17) . ? Ru4 Ru5 2.9037(13) . ? Ru5 C14 1.884(15) . ? Ru5 C13 1.925(14) . ? Ru5 C12 1.971(19) . ? Ru5 Cu2 2.665(2) . ? Ru5 Cu1 2.7363(16) . ? Br1 Cu1 2.2986(18) . ? Br2 Cu2 2.273(3) . ? Cu1 C2 2.472(12) . ? Cu1 C10 2.492(13) . ? Cu2 C5 2.395(14) . ? P1 C15 1.797(12) . ? P1 C33 1.792(13) . ? P1 C27 1.796(14) . ? P1 C21 1.795(13) . ? P2 C45 1.789(10) . ? P2 C57 1.793(11) . ? P2 C51 1.807(11) . ? P2 C39 1.806(11) . ? O1 C1 1.157(16) . ? O2 C2 1.095(13) . ? O3 C3 1.145(16) . ? O4 C4 1.133(15) . ? O5 C5 1.117(15) . ? O6 C6 1.195(16) . ? O7 C7 1.176(19) . ? O8 C8 1.134(18) . ? O9 C9 1.145(14) . ? O10 C10 1.146(14) . ? O11 C11 1.113(14) . ? O12 C12 1.095(18) . ? O13 C13 1.108(14) . ? O14 C14 1.141(17) . ? C15 C16 1.38(2) . ? C15 C20 1.38(2) . ? C16 C17 1.37(2) . ? C17 C18 1.32(2) . ? C18 C19 1.37(3) . ? C19 C20 1.42(2) . ? C21 C22 1.390(18) . ? C21 C26 1.391(18) . ? C22 C23 1.42(2) . ? C23 C24 1.40(2) . ? C24 C25 1.36(2) . ? C25 C26 1.36(2) . ? C27 C32 1.386(18) . ? C27 C28 1.40(2) . ? C28 C29 1.39(2) . ? C29 C30 1.35(3) . ? C30 C31 1.32(2) . ? C31 C32 1.35(2) . ? C33 C38 1.363(18) . ? C33 C34 1.409(17) . ? C34 C35 1.42(2) . ? C35 C36 1.37(2) . ? C36 C37 1.34(2) . ? C37 C38 1.378(19) . ? C39 C44 1.387(15) . ? C39 C40 1.386(15) . ? C40 C41 1.385(17) . ? C41 C42 1.357(19) . ? C42 C43 1.36(2) . ? C43 C44 1.382(18) . ? C45 C50 1.383(16) . ? C45 C46 1.384(16) . ? C46 C47 1.382(16) . ? C47 C48 1.384(19) . ? C48 C49 1.36(2) . ? C49 C50 1.373(17) . ? C51 C56 1.366(16) . ? C51 C52 1.394(15) . ? C52 C53 1.382(17) . ? C53 C54 1.336(19) . ? C54 C55 1.372(19) . ? C55 C56 1.395(18) . ? C57 C62 1.388(15) . ? C57 C58 1.405(15) . ? C58 C59 1.378(17) . ? C59 C60 1.359(19) . ? C60 C61 1.349(19) . ? C61 C62 1.395(17) . ? 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 Ru1 Te1 Ru4 68.41(3) . . ? Ru1 Te1 Ru2 67.41(3) . . ? Ru4 Te1 Ru2 98.68(4) . . ? Ru1 Te1 Ru3 98.77(4) . . ? Ru4 Te1 Ru3 62.09(3) . . ? Ru2 Te1 Ru3 62.03(3) . . ? C1 Ru1 C3 93.0(7) . . ? C1 Ru1 C2 93.3(6) . . ? C3 Ru1 C2 91.4(5) . . ? C1 Ru1 Cu2 155.0(4) . . ? C3 Ru1 Cu2 70.9(5) . . ? C2 Ru1 Cu2 69.0(4) . . ? C1 Ru1 Cu1 91.2(4) . . ? C3 Ru1 Cu1 153.9(4) . . ? C2 Ru1 Cu1 62.7(3) . . ? Cu2 Ru1 Cu1 95.58(6) . . ? C1 Ru1 Te1 87.4(4) . . ? C3 Ru1 Te1 95.3(4) . . ? C2 Ru1 Te1 173.3(3) . . ? Cu2 Ru1 Te1 112.31(5) . . ? Cu1 Ru1 Te1 110.67(5) . . ? C1 Ru1 Ru5 143.7(4) . . ? C3 Ru1 Ru5 123.1(5) . . ? C2 Ru1 Ru5 89.8(3) . . ? Cu2 Ru1 Ru5 56.87(5) . . ? Cu1 Ru1 Ru5 58.55(4) . . ? Te1 Ru1 Ru5 85.74(3) . . ? C1 Ru1 Ru2 139.7(4) . . ? C3 Ru1 Ru2 74.6(5) . . ? C2 Ru1 Ru2 124.5(4) . . ? Cu2 Ru1 Ru2 55.67(5) . . ? Cu1 Ru1 Ru2 116.87(4) . . ? Te1 Ru1 Ru2 56.76(3) . . ? Ru5 Ru1 Ru2 58.92(3) . . ? C1 Ru1 Ru4 88.3(4) . . ? C3 Ru1 Ru4 151.2(4) . . ? C2 Ru1 Ru4 117.3(3) . . ? Cu2 Ru1 Ru4 115.15(5) . . ? Cu1 Ru1 Ru4 54.63(4) . . ? Te1 Ru1 Ru4 56.05(3) . . ? Ru5 Ru1 Ru4 58.66(3) . . ? Ru2 Ru1 Ru4 85.99(3) . . ? C4 Ru2 C5 88.8(5) . . ? C4 Ru2 C6 94.5(7) . . ? C5 Ru2 C6 91.9(6) . . ? C4 Ru2 Cu2 119.9(4) . . ? C5 Ru2 Cu2 60.8(4) . . ? C6 Ru2 Cu2 133.0(5) . . ? C4 Ru2 Te1 90.6(4) . . ? C5 Ru2 Te1 170.7(4) . . ? C6 Ru2 Te1 97.3(4) . . ? Cu2 Ru2 Te1 111.90(5) . . ? C4 Ru2 Ru3 121.6(4) . . ? C5 Ru2 Ru3 127.9(4) . . ? C6 Ru2 Ru3 48.7(4) . . ? Cu2 Ru2 Ru3 117.77(6) . . ? Te1 Ru2 Ru3 59.70(3) . . ? C4 Ru2 Ru5 173.3(4) . . ? C5 Ru2 Ru5 94.3(4) . . ? C6 Ru2 Ru5 91.3(5) . . ? Cu2 Ru2 Ru5 57.15(5) . . ? Te1 Ru2 Ru5 85.40(3) . . ? Ru3 Ru2 Ru5 60.67(4) . . ? C4 Ru2 Ru1 114.1(4) . . ? C5 Ru2 Ru1 116.2(4) . . ? C6 Ru2 Ru1 139.0(4) . . ? Cu2 Ru2 Ru1 56.18(5) . . ? Te1 Ru2 Ru1 55.83(3) . . ? Ru3 Ru2 Ru1 90.46(3) . . ? Ru5 Ru2 Ru1 59.24(3) . . ? C8 Ru3 C7 91.8(8) . . ? C8 Ru3 C6 87.2(7) . . ? C7 Ru3 C6 93.1(6) . . ? C8 Ru3 C9 89.4(6) . . ? C7 Ru3 C9 84.8(6) . . ? C6 Ru3 C9 175.9(5) . . ? C8 Ru3 Te1 175.0(7) . . ? C7 Ru3 Te1 93.1(5) . . ? C6 Ru3 Te1 93.9(4) . . ? C9 Ru3 Te1 89.7(3) . . ? C8 Ru3 Ru4 118.4(6) . . ? C7 Ru3 Ru4 115.1(5) . . ? C6 Ru3 Ru4 139.5(4) . . ? C9 Ru3 Ru4 44.5(3) . . ? Te1 Ru3 Ru4 58.02(3) . . ? C8 Ru3 Ru2 120.1(6) . . ? C7 Ru3 Ru2 120.0(5) . . ? C6 Ru3 Ru2 45.9(4) . . ? C9 Ru3 Ru2 138.1(3) . . ? Te1 Ru3 Ru2 58.27(3) . . ? Ru4 Ru3 Ru2 93.66(4) . . ? C8 Ru3 Ru5 90.1(7) . . ? C7 Ru3 Ru5 176.5(5) . . ? C6 Ru3 Ru5 89.9(4) . . ? C9 Ru3 Ru5 92.3(3) . . ? Te1 Ru3 Ru5 84.97(3) . . ? Ru4 Ru3 Ru5 61.40(3) . . ? Ru2 Ru3 Ru5 61.24(3) . . ? C10 Ru4 C11 87.6(5) . . ? C10 Ru4 C9 89.0(5) . . ? C11 Ru4 C9 96.7(5) . . ? C10 Ru4 Cu1 64.7(4) . . ? C11 Ru4 Cu1 111.2(4) . . ? C9 Ru4 Cu1 139.7(4) . . ? C10 Ru4 Te1 173.2(4) . . ? C11 Ru4 Te1 88.7(4) . . ? C9 Ru4 Te1 97.1(4) . . ? Cu1 Ru4 Te1 111.52(4) . . ? C10 Ru4 Ru3 126.7(4) . . ? C11 Ru4 Ru3 126.9(4) . . ? C9 Ru4 Ru3 52.4(3) . . ? Cu1 Ru4 Ru3 119.59(5) . . ? Te1 Ru4 Ru3 59.89(3) . . ? C10 Ru4 Ru5 96.6(4) . . ? C11 Ru4 Ru5 165.4(4) . . ? C9 Ru4 Ru5 97.4(4) . . ? Cu1 Ru4 Ru5 59.05(4) . . ? Te1 Ru4 Ru5 85.54(3) . . ? Ru3 Ru4 Ru5 60.65(3) . . ? C10 Ru4 Ru1 120.3(4) . . ? C11 Ru4 Ru1 107.0(4) . . ? C9 Ru4 Ru1 142.2(3) . . ? Cu1 Ru4 Ru1 55.98(4) . . ? Te1 Ru4 Ru1 55.54(3) . . ? Ru3 Ru4 Ru1 89.89(3) . . ? Ru5 Ru4 Ru1 58.82(3) . . ? C14 Ru5 C13 93.2(6) . . ? C14 Ru5 C12 93.0(9) . . ? C13 Ru5 C12 93.1(6) . . ? C14 Ru5 Cu2 157.2(6) . . ? C13 Ru5 Cu2 83.0(4) . . ? C12 Ru5 Cu2 64.9(6) . . ? C14 Ru5 Cu1 82.3(5) . . ? C13 Ru5 Cu1 161.5(4) . . ? C12 Ru5 Cu1 69.3(5) . . ? Cu2 Ru5 Cu1 94.20(6) . . ? C14 Ru5 Ru3 86.9(6) . . ? C13 Ru5 Ru3 84.2(5) . . ? C12 Ru5 Ru3 177.3(4) . . ? Cu2 Ru5 Ru3 114.86(5) . . ? Cu1 Ru5 Ru3 113.29(5) . . ? C14 Ru5 Ru2 143.9(6) . . ? C13 Ru5 Ru2 76.1(4) . . ? C12 Ru5 Ru2 121.5(6) . . ? Cu2 Ru5 Ru2 56.81(5) . . ? Cu1 Ru5 Ru2 117.61(4) . . ? Ru3 Ru5 Ru2 58.09(3) . . ? C14 Ru5 Ru4 77.2(5) . . ? C13 Ru5 Ru4 141.1(5) . . ? C12 Ru5 Ru4 124.6(5) . . ? Cu2 Ru5 Ru4 119.18(5) . . ? Cu1 Ru5 Ru4 55.43(4) . . ? Ru3 Ru5 Ru4 57.95(3) . . ? Ru2 Ru5 Ru4 89.68(4) . . ? C14 Ru5 Ru1 133.4(4) . . ? C13 Ru5 Ru1 132.8(4) . . ? C12 Ru5 Ru1 91.5(5) . . ? Cu2 Ru5 Ru1 57.07(5) . . ? Cu1 Ru5 Ru1 56.38(4) . . ? Ru3 Ru5 Ru1 90.51(4) . . ? Ru2 Ru5 Ru1 61.84(3) . . ? Ru4 Ru5 Ru1 62.52(3) . . ? Br1 Cu1 C2 103.8(3) . . ? Br1 Cu1 C10 97.4(3) . . ? C2 Cu1 C10 155.4(4) . . ? Br1 Cu1 Ru4 138.33(8) . . ? C2 Cu1 Ru4 113.1(3) . . ? C10 Cu1 Ru4 42.9(3) . . ? Br1 Cu1 Ru1 143.47(8) . . ? C2 Cu1 Ru1 43.7(3) . . ? C10 Cu1 Ru1 112.1(3) . . ? Ru4 Cu1 Ru1 69.39(4) . . ? Br1 Cu1 Ru5 139.75(8) . . ? C2 Cu1 Ru5 83.7(3) . . ? C10 Cu1 Ru5 88.0(3) . . ? Ru4 Cu1 Ru5 65.52(4) . . ? Ru1 Cu1 Ru5 65.07(4) . . ? Br2 Cu2 C5 100.3(3) . . ? Br2 Cu2 Ru2 137.99(12) . . ? C5 Cu2 Ru2 43.9(4) . . ? Br2 Cu2 Ru5 149.96(14) . . ? C5 Cu2 Ru5 90.0(3) . . ? Ru2 Cu2 Ru5 66.04(5) . . ? Br2 Cu2 Ru1 132.68(12) . . ? C5 Cu2 Ru1 111.4(4) . . ? Ru2 Cu2 Ru1 68.15(5) . . ? Ru5 Cu2 Ru1 66.06(5) . . ? C15 P1 C33 107.2(6) . . ? C15 P1 C27 110.2(6) . . ? C33 P1 C27 112.1(6) . . ? C15 P1 C21 111.5(6) . . ? C33 P1 C21 108.0(6) . . ? C27 P1 C21 107.9(6) . . ? C45 P2 C57 109.6(5) . . ? C45 P2 C51 113.1(5) . . ? C57 P2 C51 107.2(5) . . ? C45 P2 C39 106.4(5) . . ? C57 P2 C39 110.0(5) . . ? C51 P2 C39 110.5(5) . . ? O1 C1 Ru1 176.2(14) . . ? O2 C2 Ru1 170.3(11) . . ? O2 C2 Cu1 113.8(9) . . ? Ru1 C2 Cu1 73.7(4) . . ? O3 C3 Ru1 174.2(15) . . ? O4 C4 Ru2 177.9(11) . . ? O5 C5 Ru2 169.0(13) . . ? O5 C5 Cu2 115.6(11) . . ? Ru2 C5 Cu2 75.4(5) . . ? O6 C6 Ru2 138.9(12) . . ? O6 C6 Ru3 135.5(11) . . ? Ru2 C6 Ru3 85.3(6) . . ? O7 C7 Ru3 178.6(15) . . ? O8 C8 Ru3 176.0(19) . . ? O9 C9 Ru4 144.8(11) . . ? O9 C9 Ru3 132.1(10) . . ? Ru4 C9 Ru3 83.1(4) . . ? O10 C10 Ru4 170.4(12) . . ? O10 C10 Cu1 117.1(10) . . ? Ru4 C10 Cu1 72.4(4) . . ? O11 C11 Ru4 176.8(11) . . ? O12 C12 Ru5 166.7(19) . . ? O13 C13 Ru5 173.7(12) . . ? O14 C14 Ru5 174.7(13) . . ? C16 C15 C20 119.4(13) . . ? C16 C15 P1 120.7(12) . . ? C20 C15 P1 119.8(11) . . ? C17 C16 C15 120.3(18) . . ? C18 C17 C16 120.3(19) . . ? C17 C18 C19 122.5(16) . . ? C18 C19 C20 118.0(19) . . ? C15 C20 C19 118.9(18) . . ? C22 C21 C26 120.6(13) . . ? C22 C21 P1 119.4(11) . . ? C26 C21 P1 120.0(10) . . ? C21 C22 C23 118.4(15) . . ? C24 C23 C22 118.1(15) . . ? C25 C24 C23 122.5(15) . . ? C26 C25 C24 119.4(15) . . ? C25 C26 C21 120.9(14) . . ? C32 C27 C28 117.9(14) . . ? C32 C27 P1 121.7(11) . . ? C28 C27 P1 120.3(12) . . ? C27 C28 C29 119.7(17) . . ? C30 C29 C28 120.2(19) . . ? C29 C30 C31 119.5(19) . . ? C30 C31 C32 123.4(18) . . ? C31 C32 C27 119.2(15) . . ? C38 C33 C34 120.1(13) . . ? C38 C33 P1 119.8(10) . . ? C34 C33 P1 120.1(11) . . ? C35 C34 C33 117.1(14) . . ? C36 C35 C34 120.9(15) . . ? C37 C36 C35 120.0(16) . . ? C36 C37 C38 121.3(17) . . ? C33 C38 C37 120.5(14) . . ? C44 C39 C40 119.7(11) . . ? C44 C39 P2 118.6(9) . . ? C40 C39 P2 121.8(9) . . ? C41 C40 C39 118.9(12) . . ? C42 C41 C40 120.7(12) . . ? C41 C42 C43 121.0(13) . . ? C42 C43 C44 119.5(14) . . ? C39 C44 C43 120.1(12) . . ? C50 C45 C46 119.2(10) . . ? C50 C45 P2 122.5(9) . . ? C46 C45 P2 118.2(9) . . ? C47 C46 C45 121.1(12) . . ? C48 C47 C46 117.4(13) . . ? C47 C48 C49 122.6(12) . . ? C50 C49 C48 119.3(13) . . ? C49 C50 C45 120.3(13) . . ? C56 C51 C52 120.2(11) . . ? C56 C51 P2 119.6(9) . . ? C52 C51 P2 120.1(9) . . ? C53 C52 C51 119.9(12) . . ? C54 C53 C52 119.5(12) . . ? C53 C54 C55 121.8(12) . . ? C56 C55 C54 119.8(13) . . ? C51 C56 C55 118.7(12) . . ? C62 C57 C58 118.3(10) . . ? C62 C57 P2 121.3(8) . . ? C58 C57 P2 120.4(8) . . ? C59 C58 C57 120.5(11) . . ? C58 C59 C60 119.6(12) . . ? C61 C60 C59 121.6(12) . . ? C60 C61 C62 120.2(12) . . ? C57 C62 C61 119.7(11) . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 25.04 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 1.428 _refine_diff_density_min -2.395 _refine_diff_density_rms 0.468 #=============================================END # Attachment 'compound_5c.cif' data_compound_5c #TrackingRef 'Te-Ru-CuX-cif-all-Dalton.cif' _database_code_depnum_ccdc_archive 'CCDC 747391' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C58 H40 Cu2 I2 O10 P2 Ru4 Te2' _chemical_formula_sum 'C58 H40 Cu2 I2 O10 P2 Ru4 Te2' _chemical_formula_weight 1999.20 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 10.6181(3) _cell_length_b 12.1029(3) _cell_length_c 13.6619(5) _cell_angle_alpha 101.2530(10) _cell_angle_beta 110.9180(10) _cell_angle_gamma 98.297(2) _cell_volume 1563.96(8) _cell_formula_units_Z 1 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 15718 _cell_measurement_theta_min 2.037 _cell_measurement_theta_max 25.028 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.123 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 942 _exptl_absorpt_coefficient_mu 3.615 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.646 _exptl_absorpt_correction_T_max 0.7543 _exptl_absorpt_process_details ; ? ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19514 _diffrn_reflns_av_R_equivalents 0.1027 _diffrn_reflns_av_sigmaI/netI 0.0862 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.07 _diffrn_reflns_theta_max 25.01 _reflns_number_total 5482 _reflns_number_gt 3920 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^)+(0.0739P)^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 fixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5482 _refine_ls_number_parameters 361 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0804 _refine_ls_R_factor_gt 0.0469 _refine_ls_wR_factor_ref 0.1346 _refine_ls_wR_factor_gt 0.1031 _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_restrained_S_all 1.010 _refine_ls_shift/su_max 0.001 _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 I1 I 0.05775(7) 0.77733(6) 0.36190(5) 0.0495(2) Uani 1 1 d . . . Te1 Te 0.12890(5) 1.12506(4) 0.09963(4) 0.03179(18) Uani 1 1 d . . . Ru1 Ru -0.10034(7) 0.99264(5) 0.10341(5) 0.02913(19) Uani 1 1 d . . . Ru2 Ru 0.12476(7) 0.89328(6) 0.06003(6) 0.0312(2) Uani 1 1 d . . . Cu1 Cu 0.03889(11) 0.86288(9) 0.21105(9) 0.0395(3) Uani 1 1 d . . . P1 P 0.4408(2) 0.52171(18) 0.26469(18) 0.0297(5) Uani 1 1 d . . . O1 O 0.3064(8) 0.8560(7) -0.0655(7) 0.082(3) Uani 1 1 d . . . O2 O -0.0346(7) 1.0974(6) 0.3402(6) 0.0553(18) Uani 1 1 d . . . O3 O -0.3434(7) 0.8288(6) 0.1004(6) 0.067(2) Uani 1 1 d . . . O4 O 0.0770(7) 0.6339(6) 0.0322(6) 0.0593(19) Uani 1 1 d . . . O5 O 0.3947(8) 0.9364(8) 0.2544(7) 0.084(3) Uani 1 1 d . . . C1 C 0.2200(10) 0.8947(8) -0.0479(8) 0.048(2) Uani 1 1 d . . . C2 C -0.0560(8) 1.0564(7) 0.2513(8) 0.036(2) Uani 1 1 d . . . C3 C -0.2499(9) 0.8884(8) 0.1010(7) 0.042(2) Uani 1 1 d . . . C4 C 0.0940(9) 0.7323(9) 0.0439(7) 0.042(2) Uani 1 1 d . . . C5 C 0.2915(10) 0.9191(8) 0.1820(8) 0.049(2) Uani 1 1 d . . . C6 C 0.3798(8) 0.5234(7) 0.1241(7) 0.0293(18) Uani 1 1 d . . . C7 C 0.2846(8) 0.4287(7) 0.0445(7) 0.036(2) Uani 1 1 d . . . H7 H 0.2493 0.3655 0.0639 0.043 Uiso 1 1 calc R . . C8 C 0.2422(9) 0.4277(8) -0.0628(8) 0.044(2) Uani 1 1 d . . . H8 H 0.1775 0.3640 -0.1158 0.053 Uiso 1 1 calc R . . C9 C 0.2933(9) 0.5182(8) -0.0924(8) 0.042(2) Uani 1 1 d . . . H9 H 0.2658 0.5159 -0.1656 0.051 Uiso 1 1 calc R . . C10 C 0.3858(9) 0.6136(8) -0.0145(8) 0.040(2) Uani 1 1 d . . . H10 H 0.4194 0.6764 -0.0354 0.048 Uiso 1 1 calc R . . C11 C 0.4293(8) 0.6175(7) 0.0937(7) 0.036(2) Uani 1 1 d . . . H11 H 0.4914 0.6829 0.1462 0.044 Uiso 1 1 calc R . . C12 C 0.5235(8) 0.6650(7) 0.3527(7) 0.033(2) Uani 1 1 d . . . C13 C 0.6517(9) 0.7224(8) 0.3570(8) 0.042(2) Uani 1 1 d . . . H13 H 0.6945 0.6851 0.3160 0.050 Uiso 1 1 calc R . . C14 C 0.7131(10) 0.8339(8) 0.4221(8) 0.052(3) Uani 1 1 d . . . H14 H 0.7965 0.8723 0.4236 0.062 Uiso 1 1 calc R . . C15 C 0.6530(11) 0.8882(8) 0.4841(8) 0.057(3) Uani 1 1 d . . . H15 H 0.6957 0.9631 0.5282 0.068 Uiso 1 1 calc R . . C16 C 0.5271(11) 0.8317(8) 0.4817(8) 0.051(3) Uani 1 1 d . . . H16 H 0.4870 0.8687 0.5251 0.061 Uiso 1 1 calc R . . C17 C 0.4611(9) 0.7197(7) 0.4142(7) 0.039(2) Uani 1 1 d . . . H17 H 0.3761 0.6827 0.4110 0.047 Uiso 1 1 calc R . . C18 C 0.2931(8) 0.4619(7) 0.2877(7) 0.0328(19) Uani 1 1 d . . . C19 C 0.1684(9) 0.4922(8) 0.2417(8) 0.044(2) Uani 1 1 d . . . H19 H 0.1619 0.5454 0.2003 0.053 Uiso 1 1 calc R . . C20 C 0.0548(9) 0.4438(9) 0.2572(9) 0.055(3) Uani 1 1 d . . . H20 H -0.0285 0.4651 0.2274 0.066 Uiso 1 1 calc R . . C21 C 0.0633(10) 0.3626(8) 0.3174(8) 0.048(2) Uani 1 1 d . . . H21 H -0.0148 0.3285 0.3263 0.058 Uiso 1 1 calc R . . C22 C 0.1859(9) 0.3329(7) 0.3635(7) 0.040(2) Uani 1 1 d . . . H22 H 0.1916 0.2795 0.4045 0.048 Uiso 1 1 calc R . . C23 C 0.3001(8) 0.3813(7) 0.3493(6) 0.033(2) Uani 1 1 d . . . H23 H 0.3835 0.3607 0.3809 0.040 Uiso 1 1 calc R . . C24 C 0.5570(8) 0.4263(7) 0.2928(7) 0.034(2) Uani 1 1 d . . . C25 C 0.6776(9) 0.4573(8) 0.3884(7) 0.040(2) Uani 1 1 d . . . H25 H 0.7075 0.5327 0.4330 0.048 Uiso 1 1 calc R . . C26 C 0.7519(10) 0.3755(9) 0.4161(8) 0.052(3) Uani 1 1 d . . . H26 H 0.8309 0.3962 0.4804 0.062 Uiso 1 1 calc R . . C27 C 0.7127(10) 0.2668(9) 0.3522(8) 0.052(3) Uani 1 1 d . . . H27 H 0.7637 0.2129 0.3732 0.062 Uiso 1 1 calc R . . C28 C 0.5960(10) 0.2339(8) 0.2546(8) 0.046(2) Uani 1 1 d . . . H28 H 0.5704 0.1591 0.2096 0.055 Uiso 1 1 calc R . . C29 C 0.5179(8) 0.3148(7) 0.2252(7) 0.036(2) Uani 1 1 d . . . H29 H 0.4398 0.2937 0.1603 0.044 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 I1 0.0620(4) 0.0505(4) 0.0416(4) 0.0250(3) 0.0191(3) 0.0167(3) Te1 0.0359(3) 0.0225(3) 0.0344(3) 0.0061(2) 0.0141(3) 0.0006(2) Ru1 0.0354(4) 0.0219(4) 0.0340(4) 0.0102(3) 0.0172(3) 0.0057(3) Ru2 0.0365(4) 0.0249(4) 0.0370(4) 0.0138(3) 0.0166(3) 0.0091(3) Cu1 0.0490(7) 0.0361(6) 0.0359(7) 0.0167(5) 0.0161(5) 0.0095(5) P1 0.0312(11) 0.0260(12) 0.0328(13) 0.0112(10) 0.0122(10) 0.0063(9) O1 0.107(6) 0.102(6) 0.120(7) 0.081(6) 0.091(6) 0.084(5) O2 0.081(5) 0.045(4) 0.040(4) 0.004(3) 0.033(4) 0.002(4) O3 0.054(4) 0.056(5) 0.095(6) 0.027(4) 0.038(4) -0.008(4) O4 0.070(5) 0.033(4) 0.088(6) 0.028(4) 0.035(4) 0.024(3) O5 0.059(5) 0.094(6) 0.079(6) 0.036(5) -0.002(5) 0.014(4) C1 0.049(6) 0.050(6) 0.067(7) 0.024(5) 0.037(5) 0.023(5) C2 0.034(5) 0.028(5) 0.050(6) 0.017(5) 0.020(5) 0.002(4) C3 0.045(5) 0.042(6) 0.034(5) 0.008(4) 0.015(4) 0.003(5) C4 0.041(5) 0.053(6) 0.042(6) 0.025(5) 0.018(4) 0.022(5) C5 0.051(6) 0.049(6) 0.046(6) 0.021(5) 0.013(5) 0.015(5) C6 0.030(4) 0.027(5) 0.032(5) 0.009(4) 0.015(4) 0.005(4) C7 0.037(5) 0.032(5) 0.034(5) 0.012(4) 0.010(4) 0.002(4) C8 0.031(5) 0.051(6) 0.044(6) 0.013(5) 0.008(4) 0.008(4) C9 0.034(5) 0.058(6) 0.040(6) 0.023(5) 0.013(4) 0.016(5) C10 0.037(5) 0.043(6) 0.048(6) 0.027(5) 0.019(5) 0.011(4) C11 0.031(4) 0.037(5) 0.041(6) 0.021(4) 0.010(4) 0.007(4) C12 0.035(5) 0.029(5) 0.034(5) 0.013(4) 0.009(4) 0.012(4) C13 0.036(5) 0.040(6) 0.051(6) 0.018(5) 0.016(4) 0.009(4) C14 0.047(6) 0.038(6) 0.060(7) 0.019(5) 0.009(5) 0.003(5) C15 0.061(7) 0.031(5) 0.049(7) 0.004(5) -0.005(5) 0.002(5) C16 0.067(7) 0.046(6) 0.041(6) 0.011(5) 0.018(5) 0.024(5) C17 0.048(5) 0.032(5) 0.040(6) 0.013(4) 0.017(4) 0.016(4) C18 0.041(5) 0.022(4) 0.032(5) 0.005(4) 0.011(4) 0.006(4) C19 0.044(5) 0.045(6) 0.064(7) 0.041(5) 0.026(5) 0.020(4) C20 0.031(5) 0.066(7) 0.079(8) 0.032(6) 0.025(5) 0.017(5) C21 0.050(6) 0.043(6) 0.048(6) 0.006(5) 0.024(5) -0.001(5) C22 0.052(6) 0.037(5) 0.040(6) 0.017(4) 0.028(5) 0.006(4) C23 0.034(4) 0.030(5) 0.025(5) -0.002(4) 0.003(4) 0.008(4) C24 0.038(5) 0.038(5) 0.035(5) 0.016(4) 0.020(4) 0.014(4) C25 0.045(5) 0.045(5) 0.031(5) 0.010(4) 0.015(4) 0.018(4) C26 0.053(6) 0.061(7) 0.045(6) 0.017(5) 0.015(5) 0.029(5) C27 0.058(6) 0.064(7) 0.056(7) 0.035(6) 0.029(6) 0.040(6) C28 0.061(6) 0.039(5) 0.060(7) 0.020(5) 0.041(6) 0.025(5) C29 0.034(5) 0.034(5) 0.049(6) 0.022(5) 0.019(4) 0.008(4) _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 I1 Cu1 2.4408(12) . ? Te1 Ru1 2.7372(8) . ? Te1 Ru2 2.7395(9) 2_575 ? Te1 Ru2 2.7421(8) . ? Te1 Ru1 2.7474(8) 2_575 ? Ru1 C3 1.866(10) . ? Ru1 C2 1.872(10) . ? Ru1 C1 2.065(9) 2_575 ? Ru1 Cu1 2.6141(12) . ? Ru1 Te1 2.7474(8) 2_575 ? Ru1 Ru2 2.8023(9) 2_575 ? Ru1 Ru2 3.0121(9) . ? Ru2 C5 1.881(10) . ? Ru2 C4 1.884(10) . ? Ru2 C1 2.066(9) . ? Ru2 Cu1 2.6012(13) . ? Ru2 Te1 2.7395(9) 2_575 ? Ru2 Ru1 2.8023(9) 2_575 ? P1 C18 1.788(8) . ? P1 C12 1.793(8) . ? P1 C6 1.799(8) . ? P1 C24 1.802(8) . ? O1 C1 1.165(9) . ? O2 C2 1.144(10) . ? O3 C3 1.136(10) . ? O4 C4 1.148(10) . ? O5 C5 1.142(11) . ? C1 Ru1 2.065(9) 2_575 ? C6 C7 1.383(11) . ? C6 C11 1.384(11) . ? C7 C8 1.368(12) . ? C7 H7 0.9300 . ? C8 C9 1.347(13) . ? C8 H8 0.9300 . ? C9 C10 1.370(12) . ? C9 H9 0.9300 . ? C10 C11 1.372(12) . ? C10 H10 0.9300 . ? C11 H11 0.9300 . ? C12 C17 1.375(11) . ? C12 C13 1.412(11) . ? C13 C14 1.379(12) . ? C13 H13 0.9300 . ? C14 C15 1.359(14) . ? C14 H14 0.9300 . ? C15 C16 1.397(14) . ? C15 H15 0.9300 . ? C16 C17 1.398(12) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C18 C19 1.386(11) . ? C18 C23 1.400(11) . ? C19 C20 1.367(12) . ? C19 H19 0.9300 . ? C20 C21 1.392(13) . ? C20 H20 0.9300 . ? C21 C22 1.363(13) . ? C21 H21 0.9300 . ? C22 C23 1.364(11) . ? C22 H22 0.9300 . ? C23 H23 0.9300 . ? C24 C29 1.388(11) . ? C24 C25 1.402(12) . ? C25 C26 1.380(12) . ? C25 H25 0.9300 . ? C26 C27 1.342(13) . ? C26 H26 0.9300 . ? C27 C28 1.393(13) . ? C27 H27 0.9300 . ? C28 C29 1.399(11) . ? C28 H28 0.9300 . ? C29 H29 0.9300 . ? 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 Ru1 Te1 Ru2 61.55(2) . 2_575 ? Ru1 Te1 Ru2 66.70(2) . . ? Ru2 Te1 Ru2 97.21(2) 2_575 . ? Ru1 Te1 Ru1 97.26(2) . 2_575 ? Ru2 Te1 Ru1 66.59(2) 2_575 2_575 ? Ru2 Te1 Ru1 61.39(2) . 2_575 ? C3 Ru1 C2 87.9(4) . . ? C3 Ru1 C1 93.3(4) . 2_575 ? C2 Ru1 C1 96.0(4) . 2_575 ? C3 Ru1 Cu1 81.8(3) . . ? C2 Ru1 Cu1 72.4(3) . . ? C1 Ru1 Cu1 167.5(3) 2_575 . ? C3 Ru1 Te1 173.8(3) . . ? C2 Ru1 Te1 95.3(2) . . ? C1 Ru1 Te1 91.7(3) 2_575 . ? Cu1 Ru1 Te1 94.10(3) . . ? C3 Ru1 Te1 93.1(3) . 2_575 ? C2 Ru1 Te1 169.1(3) . 2_575 ? C1 Ru1 Te1 94.7(3) 2_575 2_575 ? Cu1 Ru1 Te1 96.98(3) . 2_575 ? Te1 Ru1 Te1 82.74(2) . 2_575 ? C3 Ru1 Ru2 122.3(3) . 2_575 ? C2 Ru1 Ru2 128.7(3) . 2_575 ? C1 Ru1 Ru2 47.3(3) 2_575 2_575 ? Cu1 Ru1 Ru2 144.38(4) . 2_575 ? Te1 Ru1 Ru2 59.26(2) . 2_575 ? Te1 Ru1 Ru2 59.21(2) 2_575 2_575 ? C3 Ru1 Ru2 117.1(3) . . ? C2 Ru1 Ru2 113.5(2) . . ? C1 Ru1 Ru2 137.2(3) 2_575 . ? Cu1 Ru1 Ru2 54.52(3) . . ? Te1 Ru1 Ru2 56.73(2) . . ? Te1 Ru1 Ru2 56.58(2) 2_575 . ? Ru2 Ru1 Ru2 89.94(2) 2_575 . ? C5 Ru2 C4 91.0(4) . . ? C5 Ru2 C1 94.4(4) . . ? C4 Ru2 C1 96.0(4) . . ? C5 Ru2 Cu1 77.3(3) . . ? C4 Ru2 Cu1 75.5(3) . . ? C1 Ru2 Cu1 167.8(3) . . ? C5 Ru2 Te1 172.4(3) . 2_575 ? C4 Ru2 Te1 93.1(3) . 2_575 ? C1 Ru2 Te1 91.6(3) . 2_575 ? Cu1 Ru2 Te1 97.49(3) . 2_575 ? C5 Ru2 Te1 91.9(3) . . ? C4 Ru2 Te1 168.5(3) . . ? C1 Ru2 Te1 94.9(3) . . ? Cu1 Ru2 Te1 94.27(3) . . ? Te1 Ru2 Te1 82.79(2) 2_575 . ? C5 Ru2 Ru1 122.5(3) . 2_575 ? C4 Ru2 Ru1 127.2(3) . 2_575 ? C1 Ru2 Ru1 47.3(3) . 2_575 ? Cu1 Ru2 Ru1 144.89(4) . 2_575 ? Te1 Ru2 Ru1 59.18(2) 2_575 2_575 ? Te1 Ru2 Ru1 59.40(2) . 2_575 ? C5 Ru2 Ru1 115.6(3) . . ? C4 Ru2 Ru1 112.3(3) . . ? C1 Ru2 Ru1 137.2(3) . . ? Cu1 Ru2 Ru1 54.92(3) . . ? Te1 Ru2 Ru1 56.83(2) 2_575 . ? Te1 Ru2 Ru1 56.57(2) . . ? Ru1 Ru2 Ru1 90.06(2) 2_575 . ? I1 Cu1 Ru2 148.49(5) . . ? I1 Cu1 Ru1 140.95(5) . . ? Ru2 Cu1 Ru1 70.56(3) . . ? C18 P1 C12 110.7(4) . . ? C18 P1 C6 107.0(4) . . ? C12 P1 C6 111.0(4) . . ? C18 P1 C24 106.4(4) . . ? C12 P1 C24 110.4(4) . . ? C6 P1 C24 111.2(4) . . ? O1 C1 Ru2 137.5(8) . . ? O1 C1 Ru1 136.9(8) . 2_575 ? Ru2 C1 Ru1 85.4(3) . 2_575 ? O2 C2 Ru1 176.7(8) . . ? O3 C3 Ru1 177.1(8) . . ? O4 C4 Ru2 178.2(8) . . ? O5 C5 Ru2 177.9(9) . . ? C7 C6 C11 119.0(8) . . ? C7 C6 P1 120.1(6) . . ? C11 C6 P1 120.9(6) . . ? C8 C7 C6 120.3(8) . . ? C8 C7 H7 119.9 . . ? C6 C7 H7 119.9 . . ? C9 C8 C7 120.6(9) . . ? C9 C8 H8 119.7 . . ? C7 C8 H8 119.7 . . ? C8 C9 C10 120.0(9) . . ? C8 C9 H9 120.0 . . ? C10 C9 H9 120.0 . . ? C9 C10 C11 120.8(8) . . ? C9 C10 H10 119.6 . . ? C11 C10 H10 119.6 . . ? C10 C11 C6 119.3(8) . . ? C10 C11 H11 120.3 . . ? C6 C11 H11 120.3 . . ? C17 C12 C13 120.1(8) . . ? C17 C12 P1 120.2(6) . . ? C13 C12 P1 119.7(6) . . ? C14 C13 C12 119.7(8) . . ? C14 C13 H13 120.1 . . ? C12 C13 H13 120.1 . . ? C15 C14 C13 120.6(9) . . ? C15 C14 H14 119.7 . . ? C13 C14 H14 119.7 . . ? C14 C15 C16 120.2(9) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? C17 C16 C15 120.2(9) . . ? C17 C16 H16 119.9 . . ? C15 C16 H16 119.9 . . ? C12 C17 C16 119.2(8) . . ? C12 C17 H17 120.4 . . ? C16 C17 H17 120.4 . . ? C19 C18 C23 119.0(8) . . ? C19 C18 P1 120.1(6) . . ? C23 C18 P1 120.8(6) . . ? C20 C19 C18 119.8(9) . . ? C20 C19 H19 120.1 . . ? C18 C19 H19 120.1 . . ? C19 C20 C21 120.3(9) . . ? C19 C20 H20 119.8 . . ? C21 C20 H20 119.8 . . ? C22 C21 C20 120.2(8) . . ? C22 C21 H21 119.9 . . ? C20 C21 H21 119.9 . . ? C23 C22 C21 120.1(8) . . ? C23 C22 H22 120.0 . . ? C21 C22 H22 120.0 . . ? C22 C23 C18 120.6(8) . . ? C22 C23 H23 119.7 . . ? C18 C23 H23 119.7 . . ? C29 C24 C25 119.1(7) . . ? C29 C24 P1 119.2(6) . . ? C25 C24 P1 121.3(7) . . ? C26 C25 C24 119.7(9) . . ? C26 C25 H25 120.2 . . ? C24 C25 H25 120.2 . . ? C27 C26 C25 121.4(9) . . ? C27 C26 H26 119.3 . . ? C25 C26 H26 119.3 . . ? C26 C27 C28 120.5(9) . . ? C26 C27 H27 119.7 . . ? C28 C27 H27 119.7 . . ? C27 C28 C29 119.3(9) . . ? C27 C28 H28 120.4 . . ? C29 C28 H28 120.4 . . ? C24 C29 C28 120.0(8) . . ? C24 C29 H29 120.0 . . ? C28 C29 H29 120.0 . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.181 _refine_diff_density_min -2.074 _refine_diff_density_rms 0.395 #=============================================END