#------------------------------------------------------------------------------ #$Date: 2018-05-25 16:46:44 +0300 (Fri, 25 May 2018) $ #$Revision: 207979 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/94/1549465.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1549465 loop_ _publ_author_name 'Song, Yongbo' 'Lv, Ying' 'Zhou, Meng' 'Luo, Tian-Yi' 'Zhao, Shuo' 'Rosi, Nathaniel L.' 'Yu, Haizhu' 'Zhu, Manzhou' 'Jin, Rongchao' _publ_section_title ; Single Ligand Exchange on an Au-Cu Bimetal Nanocluster and Mechanism ; _journal_name_full Nanoscale _journal_paper_doi 10.1039/C8NR01611A _journal_year 2018 _chemical_formula_moiety 'C105 H87 Au13 Cu4 N3 P3 Se9' _chemical_formula_sum 'C105 H87 Au13 Cu4 N3 P3 Se9' _chemical_formula_weight 5009.05 _space_group_crystal_system trigonal _space_group_IT_number 167 _space_group_name_Hall '-R 3 2"c' _space_group_name_H-M_alt 'R -3 c' _symmetry_space_group_name_Hall '-R 3 2"c' _symmetry_space_group_name_H-M 'R -3 c :H' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2017-03-01 _audit_creation_method ; Olex2 1.2 (compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998) ; _audit_update_record ; 2018-02-25 deposited with the CCDC. 2018-05-25 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 12 _cell_length_a 24.2592(6) _cell_length_b 24.2592(6) _cell_length_c 74.473(2) _cell_measurement_reflns_used 9994 _cell_measurement_temperature 230(2) _cell_measurement_theta_max 68.24 _cell_measurement_theta_min 3.17 _cell_volume 37956.2(17) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2008)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 230.0 _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 8 _diffrn_detector_type 'APEX II CCD' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker X8 Prospector Ultra' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0898 _diffrn_reflns_av_unetI/netI 0.0482 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 89 _diffrn_reflns_limit_l_min -88 _diffrn_reflns_number 86209 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.451 _diffrn_reflns_theta_min 2.415 _diffrn_source 'IMuS micro-focus source' _diffrn_source_target Cu _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 31.860 _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_correction_T_min 0.3212 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1747 before and 0.0874 after correction. The Ratio of minimum to maximum transmission is 0.4265. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour 'metallic dark red' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 2.630 _exptl_crystal_description rod _exptl_crystal_F_000 26784 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.04 _refine_diff_density_max 3.052 _refine_diff_density_min -3.787 _refine_diff_density_rms 0.416 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 412 _refine_ls_number_reflns 7764 _refine_ls_number_restraints 129 _refine_ls_restrained_S_all 1.059 _refine_ls_R_factor_all 0.0779 _refine_ls_R_factor_gt 0.0564 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0960P)^2^+2952.5500P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1777 _refine_ls_wR_factor_ref 0.2014 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5700 _reflns_number_total 7764 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8nr01611a2.cif _cod_data_source_block ltysyb20170226_0m_a _cod_original_cell_volume 37956(2) _cod_database_code 1549465 _shelxl_version_number 2014/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.362 _shelx_estimated_absorpt_t_min 0.069 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Uiso/Uaniso restraints and constraints C47 \\sim C52 \\sim C51 \\sim C50 \\sim C49 \\sim C48: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C26 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 3. Rigid body (RIGU) restrains C47, C52, C51, C50, C49, C48 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C26, C21, C22, C23, C24 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 4.a Aromatic/amide H refined with riding coordinates: C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57) ; _shelx_res_file ; TITL LTYSYB20170226_0m_a.res in R-3c CELL 1.54178 24.2592 24.2592 74.4734 90 90 120 ZERR 12 0.0006 0.0006 0.0022 0 0 0 LATT 3 SYMM -Y,+X-Y,+Z SYMM +Y-X,-X,+Z SYMM +Y,+X,0.5-Z SYMM -Y+X,-Y,0.5-Z SYMM -X,-X+Y,0.5-Z SFAC C H Au Cu N P Se UNIT 1260 1044 156 48 36 36 108 SIMU 0.04 0.08 1.7 C47 C52 C51 C50 C49 C48 SIMU 0.04 0.08 1.7 C26 C21 C22 C23 C24 C25 RIGU C47 C52 C51 C50 C49 C48 RIGU C26 C21 C22 C23 C24 L.S. 10 PLAN 50 SIZE 0.04 0.06 0.18 TEMP -43.15 BOND $H MORE -1 CONF fmap 2 acta REM REM REM WGHT 0.096000 2952.550049 FVAR 0.01104 AU1 3 0.333333 0.666667 0.572833 10.33333 0.02461 0.02461 = 0.02580 0.00000 0.00000 0.01231 AU2 3 0.292685 0.589588 0.602468 11.00000 0.03946 0.04048 = 0.03876 0.00662 0.00182 0.01861 AU3 3 0.203123 0.599690 0.579222 11.00000 0.02583 0.02968 = 0.03675 0.00263 0.00138 0.01287 AU4 3 0.273730 0.538585 0.565643 11.00000 0.03604 0.03371 = 0.04884 -0.00103 -0.00061 0.01572 AU5 3 0.251653 0.624851 0.543879 11.00000 0.03523 0.03725 = 0.03416 -0.00156 -0.00474 0.01723 SE1 7 0.220932 0.595231 0.512514 11.00000 0.04560 0.04174 = 0.04184 -0.00667 -0.01145 0.01976 SE2 7 0.203149 0.424739 0.567801 11.00000 0.05781 0.03742 = 0.07506 0.00467 0.01733 0.02951 SE3 7 0.224411 0.496888 0.620547 11.00000 0.04882 0.04711 = 0.04711 0.01120 -0.00172 0.01964 CU1 4 0.333333 0.666667 0.512870 10.33333 0.04539 0.04539 = 0.04218 0.00000 0.00000 0.02269 CU2 4 0.175533 0.474983 0.591067 11.00000 0.04329 0.03906 = 0.04816 0.00289 0.00209 0.02255 P1 6 0.097402 0.559055 0.585314 11.00000 0.02739 0.03191 = 0.04138 0.00199 0.00358 0.01420 N1 5 0.080922 0.445269 0.594626 11.00000 0.05361 0.03690 = 0.04184 -0.00139 0.00089 0.02526 C11 1 0.179437 0.639988 0.506275 11.00000 0.04301 0.05036 = 0.03417 0.00247 -0.00405 0.01587 C12 1 0.132218 0.614126 0.492808 11.00000 0.05858 0.05043 = 0.08383 -0.02401 -0.03309 0.01887 AFIX 43 H12 2 0.122588 0.575593 0.487214 11.00000 -1.20000 AFIX 0 C13 1 0.099157 0.646408 0.487695 11.00000 0.07305 0.10175 = 0.07261 0.02349 -0.03296 0.04504 AFIX 43 H13 2 0.067968 0.628176 0.478686 11.00000 -1.20000 AFIX 0 C14 1 0.110013 0.700404 0.494926 11.00000 0.08711 0.07727 = 0.10698 0.02151 -0.01699 0.04515 AFIX 43 H14 2 0.085938 0.719283 0.491496 11.00000 -1.20000 AFIX 0 C15 1 0.157836 0.729001 0.507751 11.00000 0.10685 0.04792 = 0.08228 0.01840 -0.00501 0.04478 AFIX 43 H15 2 0.167189 0.768533 0.512593 11.00000 -1.20000 AFIX 0 C16 1 0.193596 0.699317 0.513831 11.00000 0.06060 0.04680 = 0.08043 -0.00354 -0.00403 0.02893 AFIX 43 H16 2 0.225503 0.718973 0.522597 11.00000 -1.20000 AFIX 0 C21 1 0.148030 0.410812 0.547615 11.00000 0.04663 0.04169 = 0.05714 -0.02090 0.01319 0.00150 C22 1 0.130230 0.355435 0.537643 11.00000 0.06314 0.06372 = 0.09609 -0.04284 0.01713 0.00484 AFIX 43 H22 2 0.142967 0.325932 0.540784 11.00000 -1.20000 AFIX 0 C23 1 0.090914 0.347053 0.522201 11.00000 0.06717 0.09733 = 0.09161 -0.05365 0.00869 0.00711 AFIX 43 H23 2 0.078376 0.310708 0.515072 11.00000 -1.20000 AFIX 0 C24 1 0.070197 0.388842 0.517089 11.00000 0.07066 0.11387 = 0.09726 -0.03631 0.01893 0.01558 AFIX 43 H24 2 0.046328 0.382245 0.506556 11.00000 -1.20000 AFIX 0 C25 1 0.085990 0.439930 0.528022 11.00000 0.07675 0.09482 = 0.05302 0.00143 -0.00055 0.01301 AFIX 43 H25 2 0.071276 0.468247 0.525367 11.00000 -1.20000 AFIX 0 C26 1 0.123319 0.449822 0.542865 11.00000 0.05850 0.05685 = 0.05598 -0.01775 0.00951 0.01301 AFIX 43 H26 2 0.132789 0.484876 0.550257 11.00000 -1.20000 AFIX 0 C31 1 0.182519 0.530667 0.634767 11.00000 0.05176 0.06395 = 0.02422 0.01136 -0.00001 0.01828 C32 1 0.120053 0.491914 0.639931 11.00000 0.04314 0.10654 = 0.06741 -0.01773 0.01807 0.01044 AFIX 43 H32 2 0.096537 0.450083 0.635534 11.00000 -1.20000 AFIX 0 C33 1 0.092273 0.515401 0.651708 11.00000 0.06236 0.10750 = 0.11128 -0.03149 0.02874 -0.00763 AFIX 43 H33 2 0.050698 0.488166 0.655873 11.00000 -1.20000 AFIX 0 C34 1 0.125596 0.580046 0.657605 11.00000 0.09297 0.16812 = 0.07104 -0.03623 0.01637 0.05957 AFIX 43 H34 2 0.105427 0.596001 0.665021 11.00000 -1.20000 AFIX 0 C35 1 0.188368 0.619063 0.652211 11.00000 0.08300 0.09262 = 0.06085 -0.02018 -0.00205 0.04675 AFIX 43 H35 2 0.211455 0.661442 0.656211 11.00000 -1.20000 AFIX 0 C36 1 0.217573 0.594210 0.640518 11.00000 0.06703 0.07844 = 0.02223 0.00232 0.00753 0.03148 AFIX 43 H36 2 0.259872 0.620228 0.636722 11.00000 -1.20000 AFIX 0 C41 1 0.051777 0.546660 0.564743 11.00000 0.03754 0.04762 = 0.04613 -0.01205 -0.01692 0.02916 C42 1 -0.009188 0.494852 0.562061 11.00000 0.04168 0.05683 = 0.08238 0.02687 -0.01396 0.00092 AFIX 43 H42 2 -0.029022 0.463778 0.571034 11.00000 -1.20000 AFIX 0 C43 1 -0.040445 0.489841 0.545763 11.00000 0.07359 0.07984 = 0.07858 0.00913 -0.03321 -0.01734 AFIX 43 H43 2 -0.081025 0.454470 0.543731 11.00000 -1.20000 AFIX 0 C44 1 -0.013947 0.533694 0.533335 11.00000 0.06279 0.08456 = 0.05400 -0.00873 -0.02458 0.02919 AFIX 43 H44 2 -0.036945 0.529867 0.522800 11.00000 -1.20000 AFIX 0 C45 1 0.045913 0.584727 0.535176 11.00000 0.05515 0.06543 = 0.05572 0.01893 -0.01537 0.02923 AFIX 43 H45 2 0.064313 0.615068 0.525959 11.00000 -1.20000 AFIX 0 C46 1 0.079140 0.590923 0.550971 11.00000 0.04563 0.05142 = 0.06031 0.00820 -0.00226 0.01718 AFIX 43 H46 2 0.120652 0.625500 0.552351 11.00000 -1.20000 AFIX 0 C47 1 0.082453 0.612030 0.598384 11.00000 0.07527 0.06243 = 0.06430 -0.02447 -0.01417 0.05119 C48 1 0.025904 0.615634 0.594860 11.00000 0.14107 0.19379 = 0.12496 -0.07980 -0.06026 0.13708 AFIX 43 H48 2 0.002360 0.599629 0.584216 11.00000 -1.20000 AFIX 0 C49 1 0.006864 0.646243 0.609084 11.00000 0.16359 0.23169 = 0.16322 -0.10329 -0.05417 0.15161 AFIX 43 H49 2 -0.034047 0.641377 0.609660 11.00000 -1.20000 AFIX 0 C50 1 0.060064 0.686802 0.622868 11.00000 0.16487 0.19438 = 0.14515 -0.09043 -0.05376 0.14481 AFIX 43 H50 2 0.062789 0.722873 0.628427 11.00000 -1.20000 AFIX 0 C51 1 0.094360 0.670769 0.625734 11.00000 0.13219 0.15919 = 0.10529 -0.07400 -0.03257 0.11157 AFIX 43 H51 2 0.117804 0.685425 0.636442 11.00000 -1.20000 AFIX 0 C52 1 0.106270 0.631101 0.615082 11.00000 0.12469 0.14936 = 0.08275 -0.05980 -0.04168 0.10973 AFIX 43 H52 2 0.132637 0.616480 0.619768 11.00000 -1.20000 AFIX 0 C53 1 0.054187 0.482076 0.596313 11.00000 0.04213 0.02936 = 0.04388 0.00113 -0.00361 0.01954 C54 1 -0.003003 0.461163 0.604743 11.00000 0.03782 0.06256 = 0.08015 0.01328 0.01857 0.02552 AFIX 43 H54 2 -0.020514 0.487924 0.605774 11.00000 -1.20000 AFIX 0 C55 1 -0.035138 0.399410 0.611817 11.00000 0.03721 0.08235 = 0.08122 0.03206 0.02113 0.01728 AFIX 43 H55 2 -0.073290 0.385131 0.618223 11.00000 -1.20000 AFIX 0 C56 1 -0.010756 0.360347 0.609350 11.00000 0.04735 0.04652 = 0.08033 0.02722 0.00090 0.01059 AFIX 43 H56 2 -0.033107 0.317796 0.613236 11.00000 -1.20000 AFIX 0 C57 1 0.046078 0.383911 0.601224 11.00000 0.05576 0.04032 = 0.07371 0.00026 -0.00162 0.02235 AFIX 43 H57 2 0.063268 0.356950 0.599939 11.00000 -1.20000 AFIX 0 HKLF 4 REM LTYSYB20170226_0m_a.res in R-3c REM R1 = 0.0564 for 5700 Fo > 4sig(Fo) and 0.0779 for all 7764 data REM 412 parameters refined using 129 restraints END WGHT 0.0959 2962.4456 REM Highest difference peak 3.052, deepest hole -3.787, 1-sigma level 0.416 Q1 1 -0.1148 0.4944 0.6345 11.00000 0.05 3.05 Q2 1 -0.1732 0.4334 0.6353 11.00000 0.05 2.25 Q3 1 0.3333 0.6667 0.5888 10.33333 0.05 2.02 Q4 1 0.2042 0.5982 0.5715 11.00000 0.05 1.96 Q5 1 -0.2209 0.3458 0.6193 11.00000 0.05 1.83 Q6 1 0.2363 0.6143 0.5308 11.00000 0.05 1.80 Q7 1 0.2524 0.6201 0.5574 11.00000 0.05 1.71 Q8 1 -0.1976 0.3832 0.6168 11.00000 0.05 1.61 Q9 1 0.2978 0.6499 0.5313 11.00000 0.05 1.61 Q10 1 0.0796 0.6600 0.5903 11.00000 0.05 1.41 Q11 1 0.2098 0.5970 0.5201 11.00000 0.05 1.38 Q12 1 0.2830 0.5776 0.5896 11.00000 0.05 1.37 Q13 1 0.2808 0.5555 0.5533 11.00000 0.05 1.37 Q14 1 0.0681 0.7024 0.6021 11.00000 0.05 1.23 Q15 1 0.3125 0.6268 0.6151 11.00000 0.05 1.23 Q16 1 0.2983 0.7012 0.5285 11.00000 0.05 1.23 Q17 1 0.2619 0.6177 0.4612 11.00000 0.05 1.18 Q18 1 0.2395 0.5990 0.5201 11.00000 0.05 1.15 Q19 1 0.2511 0.5027 0.6175 11.00000 0.05 1.13 Q20 1 0.2855 0.5179 0.5547 11.00000 0.05 1.12 Q21 1 -0.1564 0.4463 0.6189 11.00000 0.05 1.12 Q22 1 -0.1580 0.5086 0.5833 10.50000 0.05 1.11 Q23 1 0.0990 0.3186 0.5285 11.00000 0.05 1.09 Q24 1 0.0819 0.3578 0.5173 11.00000 0.05 1.09 Q25 1 0.2211 0.6533 0.5359 11.00000 0.05 1.09 Q26 1 0.2744 0.5803 0.6172 11.00000 0.05 1.08 Q27 1 0.3033 0.6011 0.5676 11.00000 0.05 1.06 Q28 1 0.2795 0.7533 0.5311 11.00000 0.05 1.04 Q29 1 0.2501 0.5696 0.5227 11.00000 0.05 1.04 Q30 1 0.1699 0.5667 0.5274 11.00000 0.05 1.01 Q31 1 0.2200 0.5613 0.5362 11.00000 0.05 1.01 Q32 1 0.2289 0.5813 0.5051 11.00000 0.05 0.99 Q33 1 -0.1230 0.5223 0.5928 11.00000 0.05 0.99 Q34 1 0.2678 0.6393 0.5779 11.00000 0.05 0.99 Q35 1 0.1304 0.3683 0.5283 11.00000 0.05 0.96 Q36 1 0.2002 0.5979 0.5547 11.00000 0.05 0.96 Q37 1 0.2499 0.6596 0.5215 11.00000 0.05 0.94 Q38 1 0.2824 0.6744 0.6385 11.00000 0.05 0.93 Q39 1 0.1675 0.6087 0.5286 11.00000 0.05 0.93 Q40 1 0.2482 0.6242 0.4978 11.00000 0.05 0.92 Q41 1 0.2778 0.6603 0.5548 11.00000 0.05 0.92 Q42 1 0.3187 0.6292 0.6483 11.00000 0.05 0.88 Q43 1 0.1886 0.5257 0.5084 11.00000 0.05 0.87 Q44 1 0.3333 0.6667 0.6348 10.33333 0.05 0.86 Q45 1 0.2311 0.7031 0.5340 11.00000 0.05 0.86 Q46 1 0.2508 0.5739 0.5649 11.00000 0.05 0.86 Q47 1 0.2369 0.6918 0.4754 11.00000 0.05 0.84 Q48 1 0.1711 0.5224 0.5258 11.00000 0.05 0.83 Q49 1 0.2403 0.5137 0.5540 11.00000 0.05 0.83 Q50 1 0.1201 0.5592 0.5291 11.00000 0.05 0.82 ; _shelx_res_checksum 62969 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy Au1 Au 0.3333 0.6667 0.57283(2) 0.0250(2) Uani 1 3 d S T P Au2 Au 0.29268(3) 0.58959(3) 0.60247(2) 0.0402(2) Uani 1 1 d . . . Au3 Au 0.20312(3) 0.59969(3) 0.57922(2) 0.03120(18) Uani 1 1 d . . . Au4 Au 0.27373(3) 0.53859(3) 0.56564(2) 0.0403(2) Uani 1 1 d . . . Au5 Au 0.25165(3) 0.62485(3) 0.54388(2) 0.03594(19) Uani 1 1 d . . . Se1 Se 0.22093(8) 0.59523(8) 0.51251(2) 0.0440(4) Uani 1 1 d . . . Se2 Se 0.20315(9) 0.42474(9) 0.56780(3) 0.0542(5) Uani 1 1 d . . . Se3 Se 0.22441(9) 0.49689(9) 0.62055(3) 0.0496(5) Uani 1 1 d . . . Cu1 Cu 0.3333 0.6667 0.51287(6) 0.0443(10) Uani 1 3 d S T P Cu2 Cu 0.17553(11) 0.47498(11) 0.59107(3) 0.0426(5) Uani 1 1 d . . . P1 P 0.09740(17) 0.55906(17) 0.58531(5) 0.0338(8) Uani 1 1 d . . . N1 N 0.0809(7) 0.4453(6) 0.59463(18) 0.043(3) Uani 1 1 d . . . C11 C 0.1794(8) 0.6400(8) 0.5063(2) 0.046(4) Uani 1 1 d . . . C12 C 0.1322(9) 0.6141(9) 0.4928(3) 0.068(6) Uani 1 1 d . . . H12 H 0.1226 0.5756 0.4872 0.082 Uiso 1 1 calc R . . C13 C 0.0992(11) 0.6464(12) 0.4877(3) 0.082(7) Uani 1 1 d . . . H13 H 0.0680 0.6282 0.4787 0.098 Uiso 1 1 calc R . . C14 C 0.1100(12) 0.7004(12) 0.4949(4) 0.089(8) Uani 1 1 d . . . H14 H 0.0859 0.7193 0.4915 0.106 Uiso 1 1 calc R . . C15 C 0.1578(12) 0.7290(9) 0.5078(3) 0.076(7) Uani 1 1 d . . . H15 H 0.1672 0.7685 0.5126 0.092 Uiso 1 1 calc R . . C16 C 0.1936(9) 0.6993(9) 0.5138(3) 0.062(5) Uani 1 1 d . . . H16 H 0.2255 0.7190 0.5226 0.074 Uiso 1 1 calc R . . C21 C 0.1480(8) 0.4108(8) 0.5476(3) 0.058(4) Uani 1 1 d . U . C22 C 0.1302(10) 0.3554(10) 0.5376(3) 0.086(5) Uani 1 1 d . U . H22 H 0.1430 0.3259 0.5408 0.104 Uiso 1 1 calc R . . C23 C 0.0909(11) 0.3471(13) 0.5222(4) 0.100(6) Uani 1 1 d . U . H23 H 0.0784 0.3107 0.5151 0.121 Uiso 1 1 calc R . . C24 C 0.0702(12) 0.3888(15) 0.5171(4) 0.108(7) Uani 1 1 d . U . H24 H 0.0463 0.3822 0.5066 0.129 Uiso 1 1 calc R . . C25 C 0.0860(11) 0.4399(13) 0.5280(3) 0.088(7) Uani 1 1 d . U . H25 H 0.0713 0.4682 0.5254 0.106 Uiso 1 1 calc R . . C26 C 0.1233(9) 0.4498(9) 0.5429(3) 0.064(4) Uani 1 1 d . U . H26 H 0.1328 0.4849 0.5503 0.077 Uiso 1 1 calc R . . C31 C 0.1825(8) 0.5307(9) 0.6348(2) 0.051(4) Uani 1 1 d . . . C32 C 0.1201(9) 0.4919(12) 0.6399(3) 0.084(8) Uani 1 1 d . . . H32 H 0.0965 0.4501 0.6355 0.101 Uiso 1 1 calc R . . C33 C 0.0923(12) 0.5154(14) 0.6517(4) 0.116(11) Uani 1 1 d . . . H33 H 0.0507 0.4882 0.6559 0.139 Uiso 1 1 calc R . . C34 C 0.1256(14) 0.5800(17) 0.6576(4) 0.113(11) Uani 1 1 d . . . H34 H 0.1054 0.5960 0.6650 0.136 Uiso 1 1 calc R . . C35 C 0.1884(12) 0.6191(12) 0.6522(3) 0.078(6) Uani 1 1 d . . . H35 H 0.2115 0.6614 0.6562 0.093 Uiso 1 1 calc R . . C36 C 0.2176(10) 0.5942(10) 0.6405(2) 0.058(5) Uani 1 1 d . . . H36 H 0.2599 0.6202 0.6367 0.070 Uiso 1 1 calc R . . C41 C 0.0518(7) 0.5467(8) 0.5647(2) 0.040(4) Uani 1 1 d . . . C42 C -0.0092(9) 0.4949(9) 0.5621(3) 0.071(6) Uani 1 1 d . . . H42 H -0.0290 0.4638 0.5710 0.085 Uiso 1 1 calc R . . C43 C -0.0404(12) 0.4898(11) 0.5458(3) 0.102(10) Uani 1 1 d . . . H43 H -0.0810 0.4545 0.5437 0.123 Uiso 1 1 calc R . . C44 C -0.0139(10) 0.5337(11) 0.5333(3) 0.071(6) Uani 1 1 d . . . H44 H -0.0369 0.5299 0.5228 0.085 Uiso 1 1 calc R . . C45 C 0.0459(9) 0.5847(9) 0.5352(3) 0.059(5) Uani 1 1 d . . . H45 H 0.0643 0.6151 0.5260 0.071 Uiso 1 1 calc R . . C46 C 0.0791(8) 0.5909(9) 0.5510(3) 0.056(4) Uani 1 1 d . . . H46 H 0.1207 0.6255 0.5524 0.067 Uiso 1 1 calc R . . C47 C 0.0825(10) 0.6120(9) 0.5984(3) 0.060(4) Uani 1 1 d . U . C48 C 0.0259(16) 0.6156(17) 0.5949(4) 0.130(8) Uani 1 1 d . U . H48 H 0.0024 0.5996 0.5842 0.155 Uiso 1 1 calc R . . C49 C 0.0069(19) 0.646(2) 0.6091(5) 0.163(10) Uani 1 1 d . U . H49 H -0.0340 0.6414 0.6097 0.195 Uiso 1 1 calc R . . C50 C 0.0601(17) 0.6868(19) 0.6229(5) 0.144(9) Uani 1 1 d . U . H50 H 0.0628 0.7229 0.6284 0.172 Uiso 1 1 calc R . . C51 C 0.0944(15) 0.6708(15) 0.6257(4) 0.115(8) Uani 1 1 d . U . H51 H 0.1178 0.6854 0.6364 0.138 Uiso 1 1 calc R . . C52 C 0.1063(13) 0.6311(14) 0.6151(3) 0.101(7) Uani 1 1 d . U . H52 H 0.1326 0.6165 0.6198 0.121 Uiso 1 1 calc R . . C53 C 0.0542(7) 0.4821(7) 0.5963(2) 0.038(3) Uani 1 1 d . . . C54 C -0.0030(8) 0.4612(9) 0.6047(3) 0.060(5) Uani 1 1 d . . . H54 H -0.0205 0.4879 0.6058 0.072 Uiso 1 1 calc R . . C55 C -0.0351(9) 0.3994(11) 0.6118(3) 0.073(6) Uani 1 1 d . . . H55 H -0.0733 0.3851 0.6182 0.087 Uiso 1 1 calc R . . C56 C -0.0108(9) 0.3603(9) 0.6094(3) 0.064(5) Uani 1 1 d . . . H56 H -0.0331 0.3178 0.6132 0.077 Uiso 1 1 calc R . . C57 C 0.0461(9) 0.3839(8) 0.6012(3) 0.057(5) Uani 1 1 d . . . H57 H 0.0633 0.3570 0.5999 0.069 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 Au1 0.0246(3) 0.0246(3) 0.0258(5) 0.000 0.000 0.01231(16) Au2 0.0395(4) 0.0405(4) 0.0388(4) 0.0066(3) 0.0018(3) 0.0186(3) Au3 0.0258(3) 0.0297(3) 0.0367(4) 0.0026(2) 0.0014(2) 0.0129(2) Au4 0.0360(4) 0.0337(4) 0.0488(4) -0.0010(3) -0.0006(3) 0.0157(3) Au5 0.0352(3) 0.0373(3) 0.0342(4) -0.0016(2) -0.0047(2) 0.0172(3) Se1 0.0456(9) 0.0417(9) 0.0418(10) -0.0067(7) -0.0115(8) 0.0198(8) Se2 0.0578(11) 0.0374(9) 0.0751(14) 0.0047(9) 0.0173(10) 0.0295(9) Se3 0.0488(10) 0.0471(10) 0.0471(10) 0.0112(8) -0.0017(8) 0.0196(8) Cu1 0.0454(15) 0.0454(15) 0.042(2) 0.000 0.000 0.0227(8) Cu2 0.0433(12) 0.0391(12) 0.0482(14) 0.0029(10) 0.0021(10) 0.0225(10) P1 0.0274(17) 0.0319(18) 0.041(2) 0.0020(15) 0.0036(15) 0.0142(15) N1 0.054(8) 0.037(7) 0.042(8) -0.001(6) 0.001(6) 0.025(6) C11 0.043(9) 0.050(9) 0.034(9) 0.002(7) -0.004(7) 0.016(8) C12 0.059(12) 0.050(11) 0.084(15) -0.024(10) -0.033(11) 0.019(9) C13 0.073(14) 0.102(18) 0.073(15) 0.023(13) -0.033(12) 0.045(14) C14 0.087(17) 0.077(16) 0.11(2) 0.022(15) -0.017(15) 0.045(14) C15 0.107(18) 0.048(11) 0.082(16) 0.018(11) -0.005(13) 0.045(12) C16 0.061(12) 0.047(10) 0.080(14) -0.004(9) -0.004(10) 0.029(9) C21 0.047(8) 0.042(7) 0.057(9) -0.021(6) 0.013(7) 0.002(6) C22 0.063(10) 0.064(9) 0.096(11) -0.043(8) 0.017(8) 0.005(8) C23 0.067(11) 0.097(13) 0.092(11) -0.054(10) 0.009(9) 0.007(9) C24 0.071(12) 0.114(15) 0.097(14) -0.036(11) 0.019(10) 0.016(11) C25 0.077(14) 0.095(15) 0.053(12) 0.001(11) -0.001(11) 0.013(12) C26 0.058(10) 0.057(9) 0.056(10) -0.018(8) 0.010(8) 0.013(7) C31 0.052(10) 0.064(11) 0.024(8) 0.011(7) 0.000(7) 0.018(9) C32 0.043(11) 0.107(18) 0.067(14) -0.018(13) 0.018(10) 0.010(11) C33 0.062(15) 0.11(2) 0.11(2) -0.031(18) 0.029(15) -0.008(15) C34 0.09(2) 0.17(3) 0.071(17) -0.036(18) 0.016(15) 0.06(2) C35 0.083(16) 0.093(17) 0.061(14) -0.020(12) -0.002(12) 0.047(14) C36 0.067(12) 0.078(13) 0.022(8) 0.002(8) 0.008(8) 0.031(11) C41 0.038(8) 0.048(9) 0.046(9) -0.012(7) -0.017(7) 0.029(7) C42 0.042(10) 0.057(12) 0.082(15) 0.027(10) -0.014(10) 0.001(8) C43 0.074(16) 0.080(16) 0.079(17) 0.009(13) -0.033(14) -0.017(12) C44 0.063(12) 0.085(15) 0.054(12) -0.009(11) -0.025(10) 0.029(12) C45 0.055(11) 0.065(12) 0.056(12) 0.019(9) -0.015(9) 0.029(9) C46 0.046(10) 0.051(10) 0.060(12) 0.008(9) -0.002(8) 0.017(8) C47 0.075(11) 0.062(10) 0.064(9) -0.024(8) -0.014(8) 0.051(9) C48 0.141(13) 0.19(2) 0.125(14) -0.080(14) -0.060(11) 0.137(14) C49 0.164(15) 0.23(2) 0.163(17) -0.103(16) -0.054(12) 0.152(16) C50 0.165(17) 0.194(19) 0.145(16) -0.090(15) -0.054(13) 0.145(16) C51 0.132(16) 0.159(17) 0.105(12) -0.074(12) -0.033(11) 0.112(14) C52 0.125(14) 0.149(16) 0.083(10) -0.060(10) -0.042(10) 0.110(13) C53 0.042(8) 0.029(7) 0.044(9) 0.001(6) -0.004(7) 0.020(6) C54 0.038(9) 0.063(12) 0.080(14) 0.013(10) 0.019(9) 0.026(9) C55 0.037(10) 0.082(15) 0.081(15) 0.032(12) 0.021(10) 0.017(10) C56 0.047(10) 0.047(10) 0.080(14) 0.027(10) 0.001(10) 0.011(9) C57 0.056(11) 0.040(9) 0.074(13) 0.000(9) -0.002(9) 0.022(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Au2 Au1 Au2 61.66(3) 3_565 . Au2 Au1 Au2 61.66(3) 3_565 2_665 Au2 Au1 Au2 61.66(3) . 2_665 Au2 Au1 Au3 66.11(2) 3_565 . Au2 Au1 Au3 63.03(2) . . Au2 Au1 Au3 116.37(4) 2_665 . Au2 Au1 Au3 63.02(2) 3_565 3_565 Au2 Au1 Au3 66.11(2) 2_665 3_565 Au2 Au1 Au3 116.37(4) 3_565 2_665 Au2 Au1 Au3 116.37(4) . 3_565 Au2 Au1 Au3 66.11(2) . 2_665 Au2 Au1 Au3 63.02(2) 2_665 2_665 Au2 Au1 Au4 114.25(3) 2_665 . Au2 Au1 Au4 65.05(2) 2_665 2_665 Au2 Au1 Au4 118.86(3) 3_565 . Au2 Au1 Au4 114.25(3) . 3_565 Au2 Au1 Au4 118.85(3) 2_665 3_565 Au2 Au1 Au4 114.25(3) 3_565 2_665 Au2 Au1 Au4 118.85(3) . 2_665 Au2 Au1 Au4 65.05(2) 3_565 3_565 Au2 Au1 Au4 65.06(2) . . Au2 Au1 Au5 177.26(3) 2_665 . Au2 Au1 Au5 177.27(3) 3_565 2_665 Au2 Au1 Au5 115.61(2) 3_565 3_565 Au2 Au1 Au5 115.61(2) . . Au2 Au1 Au5 115.61(2) 2_665 2_665 Au2 Au1 Au5 117.46(2) . 2_665 Au2 Au1 Au5 177.27(3) . 3_565 Au2 Au1 Au5 117.46(2) 3_565 . Au2 Au1 Au5 117.47(2) 2_665 3_565 Au3 Au1 Au3 117.126(13) 3_565 2_665 Au3 Au1 Au3 117.125(13) . 2_665 Au3 Au1 Au3 117.125(13) . 3_565 Au4 Au1 Au3 62.021(17) . 2_665 Au4 Au1 Au3 64.528(18) 3_565 3_565 Au4 Au1 Au3 62.019(18) 3_565 . Au4 Au1 Au3 64.530(18) 2_665 2_665 Au4 Au1 Au3 178.10(3) . 3_565 Au4 Au1 Au3 62.022(17) 2_665 3_565 Au4 Au1 Au3 178.10(3) 2_665 . Au4 Au1 Au3 178.10(3) 3_565 2_665 Au4 Au1 Au3 64.530(18) . . Au4 Au1 Au4 116.293(15) 2_665 . Au4 Au1 Au4 116.296(15) 3_565 2_665 Au4 Au1 Au4 116.295(15) 3_565 . Au4 Au1 Au5 61.86(2) 2_665 3_565 Au4 Au1 Au5 117.26(4) 3_565 2_665 Au4 Au1 Au5 61.86(2) 3_565 . Au4 Au1 Au5 63.64(2) 2_665 2_665 Au4 Au1 Au5 61.86(2) . 2_665 Au4 Au1 Au5 117.25(4) . 3_565 Au4 Au1 Au5 63.64(2) 3_565 3_565 Au4 Au1 Au5 117.26(4) 2_665 . Au4 Au1 Au5 63.64(2) . . Au5 Au1 Au3 116.06(3) 2_665 . Au5 Au1 Au3 61.35(2) . . Au5 Au1 Au3 61.36(2) 3_565 3_565 Au5 Au1 Au3 61.36(2) 2_665 2_665 Au5 Au1 Au3 116.25(3) 3_565 . Au5 Au1 Au3 116.06(3) . 3_565 Au5 Au1 Au3 116.25(3) . 2_665 Au5 Au1 Au3 116.07(3) 3_565 2_665 Au5 Au1 Au3 116.25(3) 2_665 3_565 Au5 Au1 Au5 65.27(3) . 2_665 Au5 Au1 Au5 65.27(3) . 3_565 Au5 Au1 Au5 65.27(3) 3_565 2_665 Au1 Au2 Au2 59.171(15) . 3_565 Au1 Au2 Au2 59.171(15) . 2_665 Au1 Au2 Au3 59.152(18) . . Au1 Au2 Au3 57.572(17) . 2_665 Au1 Au2 Au4 57.60(2) . . Au1 Au2 Cu2 105.13(5) . . Au2 Au2 Au2 60.0 2_665 3_565 Au2 Au2 Au3 110.92(2) 2_665 . Au2 Au2 Au3 63.83(3) 3_565 . Au2 Au2 Au3 59.32(2) 2_665 2_665 Au2 Au2 Au3 107.36(2) 3_565 2_665 Au2 Au2 Au4 106.29(2) 2_665 . Au2 Au2 Au4 110.227(19) 3_565 . Au2 Au2 Cu2 163.18(5) 2_665 . Au2 Au2 Cu2 119.28(5) 3_565 . Au3 Au2 Au3 107.09(3) . 2_665 Au3 Au2 Au4 60.73(2) . . Au3 Au2 Cu2 59.55(5) . . Au4 Au2 Au3 57.06(2) . 2_665 Se3 Au2 Au1 157.83(5) . . Se3 Au2 Au2 142.90(5) . 2_665 Se3 Au2 Au2 127.15(6) . 3_565 Se3 Au2 Au3 102.58(5) . . Se3 Au2 Au3 125.09(5) . 2_665 Se3 Au2 Au4 103.66(5) . . Se3 Au2 Cu2 52.71(6) . . Cu2 Au2 Au3 108.32(5) . 2_665 Cu2 Au2 Au4 57.30(5) . . Au1 Au3 Au2 56.32(2) . 3_565 Au1 Au3 Au2 57.82(2) . . Au1 Au3 Au4 58.450(17) . 3_565 Au1 Au3 Au4 57.221(17) . . Au1 Au3 Au5 58.96(3) . . Au1 Au3 Cu2 105.37(5) . . Au2 Au3 Au2 56.85(3) . 3_565 Au2 Au3 Au4 60.74(2) . . Au2 Au3 Cu2 61.16(5) . . Au4 Au3 Au2 107.02(3) 3_565 . Au4 Au3 Au2 104.85(2) . 3_565 Au4 Au3 Au2 60.41(2) 3_565 3_565 Au4 Au3 Au4 107.23(3) 3_565 . Au4 Au3 Cu2 163.65(5) 3_565 . Au5 Au3 Au2 107.23(3) . 3_565 Au5 Au3 Au2 109.13(3) . . Au5 Au3 Au4 60.30(2) . . Au5 Au3 Au4 59.85(2) . 3_565 Au5 Au3 Cu2 111.36(5) . . Cu2 Au3 Au2 114.31(5) . 3_565 Cu2 Au3 Au4 57.80(5) . . P1 Au3 Au1 171.44(9) . . P1 Au3 Au2 117.29(10) . 3_565 P1 Au3 Au2 125.09(10) . . P1 Au3 Au4 114.05(9) . 3_565 P1 Au3 Au4 131.28(9) . . P1 Au3 Au5 122.34(10) . . P1 Au3 Cu2 82.26(10) . . Au1 Au4 Au2 57.34(3) . . Au1 Au4 Au3 58.249(17) . . Au1 Au4 Au3 59.529(17) . 2_665 Au1 Au4 Au5 59.25(2) . 2_665 Au1 Au4 Au5 58.35(2) . . Au1 Au4 Cu2 108.11(5) . . Au3 Au4 Au2 62.52(2) 2_665 . Au3 Au4 Au2 58.53(2) . . Au3 Au4 Au3 109.74(3) 2_665 . Au3 Au4 Au5 109.71(3) 2_665 . Au5 Au4 Au2 108.75(3) 2_665 . Au5 Au4 Au2 105.27(3) . . Au5 Au4 Au3 57.70(2) . . Au5 Au4 Au3 59.69(2) 2_665 2_665 Au5 Au4 Au3 108.69(3) 2_665 . Au5 Au4 Au5 62.50(3) 2_665 . Se2 Au4 Au1 161.86(6) . . Se2 Au4 Au2 106.86(6) . . Se2 Au4 Au3 124.02(6) . 2_665 Se2 Au4 Au3 107.07(5) . . Se2 Au4 Au5 138.87(6) . 2_665 Se2 Au4 Au5 125.45(6) . . Se2 Au4 Cu2 53.80(7) . . Cu2 Au4 Au2 61.14(5) . . Cu2 Au4 Au3 116.51(6) . 2_665 Cu2 Au4 Au3 60.07(5) . . Cu2 Au4 Au5 111.07(5) . . Cu2 Au4 Au5 167.31(6) . 2_665 Au1 Au5 Au3 59.69(2) . . Au1 Au5 Au4 58.893(19) . 3_565 Au1 Au5 Au4 58.009(18) . . Au1 Au5 Au5 57.369(15) . 2_665 Au1 Au5 Au5 57.369(15) . 3_565 Au1 Au5 Cu1 104.87(6) . . Au3 Au5 Au4 61.99(2) . . Au3 Au5 Au4 60.47(2) . 3_565 Au3 Au5 Au5 108.155(19) . 2_665 Au3 Au5 Au5 108.318(19) . 3_565 Au3 Au5 Cu1 164.56(6) . . Au4 Au5 Au4 109.02(3) 3_565 . Au4 Au5 Au5 59.96(2) 3_565 3_565 Au4 Au5 Au5 108.14(2) 3_565 2_665 Au4 Au5 Au5 106.22(2) . 3_565 Au4 Au5 Au5 57.55(2) . 2_665 Au4 Au5 Cu1 113.26(3) 3_565 . Au5 Au5 Au5 60.0 3_565 2_665 Se1 Au5 Au1 155.78(5) . . Se1 Au5 Au3 142.51(5) . . Se1 Au5 Au4 133.46(5) . 3_565 Se1 Au5 Au4 117.41(5) . . Se1 Au5 Au5 99.27(5) . 2_665 Se1 Au5 Au5 107.38(5) . 3_565 Se1 Au5 Cu1 52.59(7) . . Cu1 Au5 Au4 111.09(3) . . Cu1 Au5 Au5 58.89(4) . 2_665 Cu1 Au5 Au5 58.89(4) . 3_565 Cu1 Se1 Au5 72.97(11) . . C11 Se1 Au5 103.9(5) . . C11 Se1 Cu1 109.4(5) . . Cu2 Se2 Au4 71.70(8) . . C21 Se2 Au4 100.4(5) . . C21 Se2 Cu2 107.9(5) . . Cu2 Se3 Au2 74.52(8) . . C31 Se3 Au2 100.0(5) . . C31 Se3 Cu2 106.8(5) . . Au5 Cu1 Au5 62.21(9) 2_665 . Au5 Cu1 Au5 62.21(9) 3_565 . Au5 Cu1 Au5 62.21(9) 3_565 2_665 Se1 Cu1 Au5 103.38(11) . 2_665 Se1 Cu1 Au5 54.43(7) 3_565 3_565 Se1 Cu1 Au5 54.44(7) . . Se1 Cu1 Au5 112.14(12) 2_665 . Se1 Cu1 Au5 112.15(12) 3_565 2_665 Se1 Cu1 Au5 112.15(12) . 3_565 Se1 Cu1 Au5 103.37(11) 3_565 . Se1 Cu1 Au5 103.37(11) 2_665 3_565 Se1 Cu1 Au5 54.43(7) 2_665 2_665 Se1 Cu1 Se1 119.988(6) . 2_665 Se1 Cu1 Se1 119.987(6) 3_565 . Se1 Cu1 Se1 119.988(6) 3_565 2_665 Au3 Cu2 Au2 59.29(5) . . Au4 Cu2 Au2 61.55(5) . . Au4 Cu2 Au3 62.13(5) . . Se2 Cu2 Au2 107.81(9) . . Se2 Cu2 Au3 109.52(10) . . Se2 Cu2 Au4 54.50(7) . . Se2 Cu2 Se3 122.36(12) . . Se3 Cu2 Au2 52.77(6) . . Se3 Cu2 Au3 102.42(9) . . Se3 Cu2 Au4 107.52(9) . . N1 Cu2 Au2 132.7(4) . . N1 Cu2 Au3 92.3(4) . . N1 Cu2 Au4 140.3(4) . . N1 Cu2 Se2 117.6(4) . . N1 Cu2 Se3 107.4(4) . . C41 P1 Au3 111.2(5) . . C47 P1 Au3 112.6(7) . . C47 P1 C41 104.5(8) . . C47 P1 C53 105.9(9) . . C53 P1 Au3 118.6(5) . . C53 P1 C41 102.6(7) . . C53 N1 Cu2 127.2(10) . . C53 N1 C57 116.3(14) . . C57 N1 Cu2 113.5(11) . . C12 C11 Se1 118.1(14) . . C12 C11 C16 117.6(17) . . C16 C11 Se1 124.2(13) . . C11 C12 H12 120.0 . . C11 C12 C13 120.0(19) . . C13 C12 H12 120.0 . . C12 C13 H13 118.3 . . C14 C13 C12 123(2) . . C14 C13 H13 118.3 . . C13 C14 H14 120.7 . . C13 C14 C15 119(2) . . C15 C14 H14 120.7 . . C14 C15 H15 119.2 . . C14 C15 C16 122(2) . . C16 C15 H15 119.2 . . C11 C16 C15 118.6(19) . . C11 C16 H16 120.7 . . C15 C16 H16 120.7 . . C22 C21 Se2 115.9(19) . . C26 C21 Se2 125.1(13) . . C26 C21 C22 119(2) . . C21 C22 H22 122.5 . . C21 C22 C23 115(3) . . C23 C22 H22 122.5 . . C22 C23 H23 117.6 . . C24 C23 C22 125(2) . . C24 C23 H23 117.6 . . C23 C24 H24 121.4 . . C25 C24 C23 117(3) . . C25 C24 H24 121.4 . . C24 C25 H25 120.0 . . C24 C25 C26 120(3) . . C26 C25 H25 120.0 . . C21 C26 H26 118.1 . . C25 C26 C21 124(2) . . C25 C26 H26 118.1 . . C32 C31 Se3 120.0(16) . . C32 C31 C36 121.3(19) . . C36 C31 Se3 118.6(14) . . C31 C32 H32 120.4 . . C31 C32 C33 119(2) . . C33 C32 H32 120.4 . . C32 C33 H33 119.3 . . C32 C33 C34 121(2) . . C34 C33 H33 119.3 . . C33 C34 H34 120.5 . . C35 C34 C33 119(2) . . C35 C34 H34 120.5 . . C34 C35 H35 120.2 . . C34 C35 C36 120(2) . . C36 C35 H35 120.2 . . C31 C36 C35 119(2) . . C31 C36 H36 120.3 . . C35 C36 H36 120.3 . . C42 C41 P1 123.4(14) . . C46 C41 P1 118.4(12) . . C46 C41 C42 118.1(16) . . C41 C42 H42 120.5 . . C41 C42 C43 119.0(19) . . C43 C42 H42 120.5 . . C42 C43 H43 119.5 . . C44 C43 C42 121(2) . . C44 C43 H43 119.5 . . C43 C44 H44 118.9 . . C43 C44 C45 122.2(19) . . C45 C44 H44 118.9 . . C44 C45 H45 120.7 . . C44 C45 C46 118.6(18) . . C46 C45 H45 120.7 . . C41 C46 C45 120.9(17) . . C41 C46 H46 119.6 . . C45 C46 H46 119.6 . . C48 C47 P1 119.1(16) . . C52 C47 P1 122.8(15) . . C52 C47 C48 114(2) . . C47 C48 H48 121.9 . . C47 C48 C49 116(2) . . C49 C48 H48 121.9 . . C48 C49 H49 122.7 . . C48 C49 C50 115(3) . . C50 C49 H49 122.7 . . C49 C50 H50 122.0 . . C51 C50 C49 116(3) . . C51 C50 H50 122.0 . . C50 C51 H51 116.9 . . C50 C51 C52 126(3) . . C52 C51 H51 116.9 . . C47 C52 C51 124(2) . . C47 C52 H52 117.9 . . C51 C52 H52 117.9 . . N1 C53 P1 114.7(11) . . N1 C53 C54 122.2(15) . . C54 C53 P1 123.0(13) . . C53 C54 H54 120.4 . . C53 C54 C55 119.2(18) . . C55 C54 H54 120.4 . . C54 C55 H55 120.3 . . C56 C55 C54 119.5(17) . . C56 C55 H55 120.3 . . C55 C56 H56 120.8 . . C57 C56 C55 118.5(17) . . C57 C56 H56 120.8 . . N1 C57 H57 117.9 . . C56 C57 N1 124.2(17) . . C56 C57 H57 117.9 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Au1 Au2 2.7378(10) 3_565 Au1 Au2 2.7378(10) . Au1 Au2 2.7378(10) 2_665 Au1 Au3 2.7771(6) 3_565 Au1 Au3 2.7770(6) . Au1 Au3 2.7770(6) 2_665 Au1 Au4 2.7457(7) . Au1 Au4 2.7457(7) 2_665 Au1 Au4 2.7457(7) 3_565 Au1 Au5 2.7562(9) 2_665 Au1 Au5 2.7562(9) 3_565 Au1 Au5 2.7559(10) . Au2 Au2 2.8062(12) 3_565 Au2 Au2 2.8061(12) 2_665 Au2 Au3 2.8828(9) . Au2 Au3 3.0080(9) 2_665 Au2 Au4 2.9486(10) . Au2 Se3 2.4266(19) . Au2 Cu2 2.937(2) . Au3 Au2 3.0083(9) 3_565 Au3 Au4 2.9484(9) . Au3 Au4 2.8453(9) 3_565 Au3 Au5 2.8228(9) . Au3 Cu2 2.890(2) . Au3 P1 2.286(4) . Au4 Au3 2.8454(9) 2_665 Au4 Au5 2.9008(9) . Au4 Au5 2.8278(9) 2_665 Au4 Se2 2.420(2) . Au4 Cu2 2.822(2) . Au5 Au4 2.8278(9) 3_565 Au5 Au5 2.9726(11) 2_665 Au5 Au5 2.9725(11) 3_565 Au5 Se1 2.4479(18) . Au5 Cu1 2.877(4) . Se1 Cu1 2.3903(18) . Se1 C11 1.871(17) . Se2 Cu2 2.399(3) . Se2 C21 1.93(2) . Se3 Cu2 2.425(3) . Se3 C31 1.913(19) . Cu1 Au5 2.877(3) 3_565 Cu1 Au5 2.877(3) 2_665 Cu1 Se1 2.3903(18) 2_665 Cu1 Se1 2.3903(18) 3_565 Cu2 N1 2.050(14) . P1 C41 1.825(15) . P1 C47 1.788(17) . P1 C53 1.816(15) . N1 C53 1.346(19) . N1 C57 1.38(2) . C11 C12 1.41(2) . C11 C16 1.42(2) . C12 H12 0.9400 . C12 C13 1.42(3) . C13 H13 0.9400 . C13 C14 1.32(3) . C14 H14 0.9400 . C14 C15 1.39(3) . C15 H15 0.9400 . C15 C16 1.45(3) . C16 H16 0.9400 . C21 C22 1.40(2) . C21 C26 1.40(3) . C22 H22 0.9400 . C22 C23 1.44(4) . C23 H23 0.9400 . C23 C24 1.39(4) . C24 H24 0.9400 . C24 C25 1.37(3) . C25 H25 0.9400 . C25 C26 1.37(3) . C26 H26 0.9400 . C31 C32 1.38(3) . C31 C36 1.40(3) . C32 H32 0.9400 . C32 C33 1.39(3) . C33 H33 0.9400 . C33 C34 1.43(4) . C34 H34 0.9400 . C34 C35 1.39(4) . C35 H35 0.9400 . C35 C36 1.43(3) . C36 H36 0.9400 . C41 C42 1.40(2) . C41 C46 1.39(2) . C42 H42 0.9400 . C42 C43 1.40(3) . C43 H43 0.9400 . C43 C44 1.31(3) . C44 H44 0.9400 . C44 C45 1.36(3) . C45 H45 0.9400 . C45 C46 1.39(2) . C46 H46 0.9400 . C47 C48 1.44(3) . C47 C52 1.35(3) . C48 H48 0.9400 . C48 C49 1.49(4) . C49 H49 0.9400 . C49 C50 1.55(4) . C50 H50 0.9400 . C50 C51 1.10(4) . C51 H51 0.9400 . C51 C52 1.38(3) . C52 H52 0.9400 . C53 C54 1.37(2) . C54 H54 0.9400 . C54 C55 1.40(3) . C55 H55 0.9400 . C55 C56 1.36(3) . C56 H56 0.9400 . C56 C57 1.34(3) . C57 H57 0.9400 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion Au3 P1 C41 C42 142.3(15) Au3 P1 C41 C46 -37.4(14) Au3 P1 C47 C48 143(2) Au3 P1 C47 C52 -62(2) Au3 P1 C53 N1 -21.6(14) Au3 P1 C53 C54 162.2(13) Au5 Se1 C11 C12 -151.9(14) Au5 Se1 C11 C16 30.0(17) Se1 C11 C12 C13 179.7(17) Se1 C11 C16 C15 179.9(15) Se2 C21 C22 C23 -177.8(15) Se2 C21 C26 C25 177.6(16) Se3 C31 C32 C33 174(2) Se3 C31 C36 C35 -175.6(15) Cu1 Se1 C11 C12 131.5(14) Cu1 Se1 C11 C16 -46.5(17) Cu2 N1 C53 P1 27.5(17) Cu2 N1 C53 C54 -156.2(14) Cu2 N1 C57 C56 160.3(17) P1 C41 C42 C43 180(2) P1 C41 C46 C45 -178.4(15) P1 C47 C48 C49 164(3) P1 C47 C52 C51 -178(3) P1 C53 C54 C55 175.7(15) N1 C53 C54 C55 0(3) C11 C12 C13 C14 0(4) C12 C11 C16 C15 2(3) C12 C13 C14 C15 3(4) C13 C14 C15 C16 -3(4) C14 C15 C16 C11 1(3) C16 C11 C12 C13 -2(3) C21 C22 C23 C24 -1(4) C22 C21 C26 C25 -5(3) C22 C23 C24 C25 -3(4) C23 C24 C25 C26 3(4) C24 C25 C26 C21 1(3) C26 C21 C22 C23 5(3) C31 C32 C33 C34 4(5) C32 C31 C36 C35 1(3) C32 C33 C34 C35 -4(5) C33 C34 C35 C36 2(4) C34 C35 C36 C31 0(3) C36 C31 C32 C33 -3(4) C41 P1 C47 C48 22(3) C41 P1 C47 C52 178(2) C41 P1 C53 N1 101.4(12) C41 P1 C53 C54 -74.8(16) C41 C42 C43 C44 -2(4) C42 C41 C46 C45 2(3) C42 C43 C44 C45 3(5) C43 C44 C45 C46 -1(4) C44 C45 C46 C41 -1(3) C46 C41 C42 C43 -1(3) C47 P1 C41 C42 -95.9(18) C47 P1 C41 C46 84.4(15) C47 P1 C53 N1 -149.3(13) C47 P1 C53 C54 34.5(17) C47 C48 C49 C50 17(5) C48 C47 C52 C51 -22(5) C48 C49 C50 C51 -31(6) C49 C50 C51 C52 20(7) C50 C51 C52 C47 8(7) C52 C47 C48 C49 7(5) C53 P1 C41 C42 14.5(18) C53 P1 C41 C46 -165.3(13) C53 P1 C47 C48 -86(2) C53 P1 C47 C52 70(2) C53 N1 C57 C56 -2(3) C53 C54 C55 C56 -4(3) C54 C55 C56 C57 5(3) C55 C56 C57 N1 -2(3) C57 N1 C53 P1 -173.6(12) C57 N1 C53 C54 3(2)