#------------------------------------------------------------------------------ #$Date: 2017-06-01 08:19:18 +0300 (Thu, 01 Jun 2017) $ #$Revision: 197131 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/83/7228352.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_7228352 loop_ _publ_author_name 'Kang, Xi' 'Li, Xiaowu' 'Yu, Haizhu' 'Lv, Ying' 'Sun, Guodong' 'Li, Yangfeng' 'Wang, Shuxin' 'Zhu, Manzhou' _publ_section_title ; Modulating photo-luminescence of Au2Cu6 nanoclusters via ligand-engineering ; _journal_issue 46 _journal_name_full 'RSC Adv.' _journal_page_first 28606 _journal_paper_doi 10.1039/C7RA04743F _journal_volume 7 _journal_year 2017 _chemical_formula_moiety 'C96 H120 Au2 Cu6 P2 S6' _chemical_formula_sum 'C96 H120 Au2 Cu6 P2 S6' _chemical_formula_weight 2303.39 _space_group_crystal_system trigonal _space_group_IT_number 148 _space_group_name_Hall '-R 3' _space_group_name_H-M_alt 'R -3' _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _atom_sites_solution_hydrogens geom _audit_creation_date 2017-03-05 _audit_creation_method ; Olex2 1.2 (compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5324) ; _audit_update_record ; 2017-03-21 deposited with the CCDC. 2017-05-31 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 20.9938(7) _cell_length_b 20.9938(7) _cell_length_c 18.1449(7) _cell_measurement_reflns_used 7839 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 66.78 _cell_measurement_theta_min 3.44 _cell_volume 6925.8(4) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 173.0 _diffrn_measured_fraction_theta_full 0.944 _diffrn_measured_fraction_theta_max 0.944 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0740 _diffrn_reflns_av_unetI/netI 0.0466 _diffrn_reflns_Laue_measured_fraction_full 0.944 _diffrn_reflns_Laue_measured_fraction_max 0.944 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 13540 _diffrn_reflns_point_group_measured_fraction_full 0.944 _diffrn_reflns_point_group_measured_fraction_max 0.944 _diffrn_reflns_theta_full 66.977 _diffrn_reflns_theta_max 66.977 _diffrn_reflns_theta_min 3.441 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 9.222 _exptl_absorpt_correction_T_max 0.7528 _exptl_absorpt_correction_T_min 0.5034 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1278 before and 0.0809 after correction. The Ratio of minimum to maximum transmission is 0.6687. The \l/2 correction factor is Not present. ; _exptl_crystal_density_diffrn 1.657 _exptl_crystal_description cube _exptl_crystal_F_000 3462 _exptl_crystal_size_max 0.03 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _refine_diff_density_max 1.261 _refine_diff_density_min -0.979 _refine_diff_density_rms 0.180 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.916 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 169 _refine_ls_number_reflns 2592 _refine_ls_number_restraints 360 _refine_ls_restrained_S_all 0.874 _refine_ls_R_factor_all 0.0560 _refine_ls_R_factor_gt 0.0473 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1054P)^2^+249.7829P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1464 _refine_ls_wR_factor_ref 0.1550 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2232 _reflns_number_total 2592 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7ra04743f2.cif _cod_data_source_block wsx5_0m_a _cod_original_cell_volume 6925.8(5) _cod_database_code 7228352 _shelx_shelxl_version_number 2016/4 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2. Uiso/Uaniso restraints and constraints C4 \\sim C6 \\sim C8 \\sim C10 \\sim C14 \\sim C3 \\sim C1 \\sim C2 \\sim C0AA \\sim C2AA \\sim C1AA \\sim C7 \\sim C6AA \\sim C5AA \\sim C3AA \\sim C4AA: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 3.a Ternary CH refined with riding coordinates: C1AA(H1AA), C6AA(H6AA), C5AA(H5AA) 3.b Secondary CH2 refined with riding coordinates: C2(H2A,H2B), C0AA(H0AA,H0AB), C2AA(H2AA,H2AB), C7(H7A,H7B), C3AA(H3AA,H3AB), C4AA(H4AA,H4AB) 3.c Aromatic/amide H refined with riding coordinates: C6(H6), C8(H8), C10(H10), C14(H14), C3(H3) ; _shelx_res_file ; TITL wsx5_0m_a.res in R-3 wsx5_0m_a.res created by SHELXL-2016/4 at 18:02:06 on 05-Mar-2017 REM Old TITL wsx5_0m in R-3 REM SHELXT solution in R-3 REM R1 0.321, Rweak 0.064, Alpha 0.018, Orientation as input REM Formula found by SHELXT: Au3 Cu P51 I4 CELL 1.54178 20.9938 20.9938 18.1449 90 90 120 ZERR 3 0.0007 0.0007 0.0007 0 0 0 LATT 3 SYMM -Y,+X-Y,+Z SYMM +Y-X,-X,+Z SFAC C H Au Cu P S UNIT 288 360 6 18 6 18 SIMU 0.01 0.02 3.8 C4 C6 C8 C10 C14 C3 C1 C2 C0AA C2AA C1AA C7 C6AA C5AA = C3AA C4AA L.S. 20 PLAN 20 TEMP -100.15 LIST 6 fmap 2 acta ABIN REM REM REM WGHT 0.105400 249.782898 FVAR 0.10980 AU00 3 0.333333 0.666667 0.595495 10.33333 0.02122 0.02122 = 0.01739 0.00000 0.00000 0.01061 CU02 4 0.467381 0.700672 0.666438 11.00000 0.02447 0.02112 = 0.03296 0.00375 0.00081 0.01126 P04 5 0.333333 0.666667 0.467341 10.33333 0.02298 0.02298 = 0.01801 0.00000 0.00000 0.01149 S1 6 0.541954 0.816283 0.699294 11.00000 0.02059 0.02523 = 0.02954 0.00243 0.00180 0.00706 C4 1 0.416428 0.675681 0.425943 11.00000 0.03484 0.04652 = 0.03324 0.00056 0.00802 0.02768 C6 1 0.504354 0.635480 0.420207 11.00000 0.04535 0.05640 = 0.04546 0.00227 0.00259 0.03275 AFIX 43 H6 2 0.524002 0.607031 0.440021 11.00000 -1.20000 AFIX 0 C8 1 0.444215 0.633218 0.452566 11.00000 0.04229 0.05236 = 0.03716 0.00532 0.00544 0.03152 AFIX 43 H8 2 0.421562 0.602011 0.493759 11.00000 -1.20000 AFIX 0 C10 1 0.536284 0.678673 0.359312 11.00000 0.04525 0.05925 = 0.04726 0.00085 0.01457 0.03132 AFIX 43 H10 2 0.576513 0.678292 0.335775 11.00000 -1.20000 AFIX 0 C14 1 0.510223 0.722410 0.332351 11.00000 0.04926 0.06033 = 0.05086 0.01081 0.01601 0.02669 AFIX 43 H14 2 0.533230 0.753654 0.291264 11.00000 -1.20000 AFIX 0 C3 1 0.450281 0.720415 0.365636 11.00000 0.04497 0.05513 = 0.04514 0.00885 0.01087 0.02958 AFIX 43 H3 2 0.431824 0.750288 0.346863 11.00000 -1.20000 AFIX 0 C1 1 0.604139 0.858615 0.619532 11.00000 0.04208 0.03857 = 0.05395 0.00866 0.01664 0.02534 C2 1 0.647358 0.940826 0.630642 11.00000 0.05162 0.04415 = 0.05906 0.00510 0.02004 0.01842 AFIX 23 H2A 2 0.612998 0.960107 0.634079 11.00000 -1.20000 H2B 2 0.674963 0.951989 0.677572 11.00000 -1.20000 AFIX 0 C0AA 1 0.559727 0.845538 0.547287 11.00000 0.04857 0.04879 = 0.05563 0.00915 0.01500 0.01997 AFIX 23 H0AA 2 0.529449 0.792124 0.537522 11.00000 -1.20000 H0AB 2 0.526433 0.865970 0.552131 11.00000 -1.20000 AFIX 0 C2AA 1 0.653234 0.826363 0.609838 11.00000 0.04805 0.04728 = 0.06431 0.01204 0.01716 0.02520 AFIX 23 H2AA 2 0.622722 0.772823 0.600886 11.00000 -1.20000 H2AB 2 0.681656 0.833513 0.655654 11.00000 -1.20000 AFIX 0 C1AA 1 0.614025 0.883644 0.482883 11.00000 0.05542 0.05135 = 0.05996 0.00754 0.01743 0.02017 AFIX 13 H1AA 2 0.585851 0.875698 0.436087 11.00000 -1.20000 AFIX 0 C7 1 0.661268 0.849852 0.476401 11.00000 0.05439 0.04963 = 0.06342 0.00454 0.02209 0.01829 AFIX 23 H7A 2 0.629719 0.796178 0.469001 11.00000 -1.20000 H7B 2 0.693290 0.870268 0.432568 11.00000 -1.20000 AFIX 0 C6AA 1 0.701133 0.978960 0.567256 11.00000 0.05415 0.04483 = 0.06182 0.00543 0.02154 0.01782 AFIX 13 H6AA 2 0.730666 1.033062 0.576762 11.00000 -1.20000 AFIX 0 C5AA 1 0.708212 0.863375 0.543174 11.00000 0.05171 0.04814 = 0.06714 0.00920 0.01758 0.02350 AFIX 13 H5AA 2 0.741440 0.842392 0.537129 11.00000 -1.20000 AFIX 0 C3AA 1 0.660896 0.965185 0.497499 11.00000 0.05456 0.05250 = 0.06148 0.01122 0.02071 0.01955 AFIX 23 H3AA 2 0.696349 0.988582 0.456610 11.00000 -1.20000 H3AB 2 0.629144 0.987579 0.499497 11.00000 -1.20000 AFIX 0 C4AA 1 0.752212 0.946527 0.561709 11.00000 0.05049 0.05386 = 0.06756 0.01131 0.01673 0.01526 AFIX 23 H4AA 2 0.778341 0.953698 0.609090 11.00000 -1.20000 H4AB 2 0.789465 0.972771 0.522904 11.00000 -1.20000 AFIX 0 HKLF 4 REM wsx5_0m_a.res in R-3 REM R1 = 0.0473 for 2232 Fo > 4sig(Fo) and 0.0560 for all 2592 data REM 169 parameters refined using 360 restraints END WGHT 0.0434 189.6535 REM Highest difference peak 1.261, deepest hole -0.979, 1-sigma level 0.180 Q1 1 0.6843 0.8701 0.6571 11.00000 0.05 1.26 Q2 1 0.3164 0.6356 0.6597 11.00000 0.05 1.12 Q3 1 0.7405 0.9013 0.5919 11.00000 0.05 1.12 Q4 1 0.3333 0.6667 0.6667 10.16667 0.05 1.10 Q5 1 0.3735 0.6863 0.6306 11.00000 0.05 1.06 Q6 1 0.7604 0.9826 0.5892 11.00000 0.05 0.97 Q7 1 0.6972 0.8679 0.5069 11.00000 0.05 0.86 Q8 1 0.3222 0.6066 0.5672 11.00000 0.05 0.86 Q9 1 0.5913 0.8194 0.5586 11.00000 0.05 0.84 Q10 1 0.6593 0.9279 0.4782 11.00000 0.05 0.77 Q11 1 0.2904 0.6367 0.5583 11.00000 0.05 0.75 Q12 1 0.6435 0.8676 0.5083 11.00000 0.05 0.65 Q13 1 0.6263 0.9401 0.4871 11.00000 0.05 0.64 Q14 1 0.4602 0.6962 0.7251 11.00000 0.05 0.64 Q15 1 0.6905 0.9875 0.5356 11.00000 0.05 0.61 Q16 1 0.5228 0.7562 0.6977 11.00000 0.05 0.59 Q17 1 0.5005 0.6819 0.6460 11.00000 0.05 0.57 Q18 1 0.6446 0.9859 0.6753 11.00000 0.05 0.57 Q19 1 0.6214 0.9455 0.6040 11.00000 0.05 0.56 Q20 1 0.4417 0.6924 0.6061 11.00000 0.05 0.55 ; _shelx_res_checksum 68605 _shelx_fab_file ; 0 0 3 -115.6447 0.0000 0 0 6 77.9896 0.0000 0 0 9 -41.8272 0.0000 0 0 12 21.3286 0.0000 0 0 15 -8.4028 0.0000 0 0 18 2.1773 0.0000 0 0 21 1.6345 0.0000 0 1 -19 -0.7423 0.0000 0 1 -16 5.5570 0.0000 0 1 -13 -14.0578 0.0000 0 1 -10 31.0570 0.0000 0 1 -7 -59.1465 0.0000 0 1 -4 95.9086 0.0000 0 1 -1 -113.2882 0.0000 0 1 2 110.4202 0.0000 0 1 5 -84.9340 0.0000 0 1 8 48.3344 0.0000 0 1 11 -24.7333 0.0000 0 1 14 10.2208 0.0000 0 1 17 -4.1673 0.0000 0 1 20 -0.6847 0.0000 0 2 -20 -0.5336 0.0000 0 2 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0.0000 12 5 -8 -4.2603 0.0000 12 5 -5 1.7626 0.0000 12 5 -2 0.3353 0.0000 12 5 1 -2.9641 0.0000 12 5 4 11.8987 0.0000 12 5 7 0.4335 0.0000 12 5 13 4.8081 0.0000 12 6 -12 -0.6732 0.0000 12 6 -9 2.4384 0.0000 12 6 -6 -2.4344 0.0000 12 6 -3 0.3141 0.0000 12 6 0 -1.1177 0.0000 12 6 3 -6.8820 0.0000 12 6 6 7.2987 0.0000 12 6 9 8.3683 0.0000 12 6 12 -7.4962 0.0000 12 7 -13 0.4759 0.0000 12 7 -10 0.0873 0.0000 12 7 -7 1.2476 0.0000 12 7 -4 -0.4143 0.0000 12 7 -1 2.2849 0.0000 12 7 2 0.0146 0.0000 12 7 5 -7.0228 0.0000 12 7 8 0.7951 0.0000 12 7 11 4.9533 0.0000 12 8 -11 -1.4186 0.0000 12 8 -8 0.7208 0.0000 12 8 -5 0.8448 0.0000 12 8 -2 -2.1795 0.0000 12 8 1 4.3383 0.0000 12 8 4 0.3461 0.0000 12 8 7 -3.8366 0.0000 12 8 10 0.6450 0.0000 12 9 -9 -2.1426 0.0000 12 9 -6 -0.8348 0.0000 12 9 -3 2.3955 0.0000 12 9 0 -4.7224 0.0000 12 9 3 5.7930 0.0000 12 9 6 -0.3212 0.0000 12 10 -10 1.9381 0.0000 12 10 -7 0.2222 0.0000 12 10 -4 -3.1978 0.0000 12 10 -1 3.7016 0.0000 12 10 2 -7.0495 0.0000 12 10 5 5.9224 0.0000 12 10 8 1.3380 0.0000 12 11 -8 0.4509 0.0000 12 11 -5 2.8624 0.0000 12 11 -2 -2.8259 0.0000 12 11 1 4.1339 0.0000 12 11 4 -7.0812 0.0000 12 11 7 2.6323 0.0000 12 12 -6 -1.3073 0.0000 12 12 -3 2.1707 0.0000 12 12 0 -1.0679 0.0000 12 12 3 3.5340 0.0000 12 12 6 -3.7443 0.0000 13 1 -15 -1.5303 0.0000 13 1 -12 2.3237 0.0000 13 1 -9 -1.2876 0.0000 13 1 -6 -0.3546 0.0000 13 1 -3 -4.6651 0.0000 13 1 0 6.7486 0.0000 13 1 3 -10.4807 0.0000 13 1 6 7.0917 0.0000 13 1 12 -4.2866 0.0000 13 1 15 -3.5370 0.0000 13 2 -16 1.7009 0.0000 13 2 -13 -1.5635 0.0000 13 2 -10 0.1757 0.0000 13 2 -7 3.1591 0.0000 13 2 -4 1.3203 0.0000 13 2 -1 -5.1646 0.0000 13 2 2 10.5436 0.0000 13 2 5 -12.1454 0.0000 13 2 8 -7.4821 0.0000 13 2 11 13.1610 0.0000 13 2 14 2.1031 0.0000 13 3 -14 0.7893 0.0000 13 3 -11 0.6192 0.0000 13 3 -8 -4.7895 0.0000 13 3 -5 1.9621 0.0000 13 3 -2 2.3540 0.0000 13 3 1 -6.9380 0.0000 13 3 4 15.6692 0.0000 13 3 7 0.7260 0.0000 13 3 13 3.4875 0.0000 13 4 -15 0.1478 0.0000 13 4 -12 -0.9879 0.0000 13 4 -9 4.9120 0.0000 13 4 -6 -4.1401 0.0000 13 4 -3 -0.0821 0.0000 13 4 0 1.4933 0.0000 13 4 3 -13.2283 0.0000 13 4 6 9.0255 0.0000 13 4 12 -10.7535 0.0000 13 4 15 -5.2018 0.0000 13 5 -13 0.9603 0.0000 13 5 -10 -3.5388 0.0000 13 5 -7 4.4252 0.0000 13 5 -4 -0.5757 0.0000 13 5 -1 1.8317 0.0000 13 5 2 5.6670 0.0000 13 5 5 -13.9568 0.0000 13 5 8 -5.2429 0.0000 13 5 14 1.2985 0.0000 13 6 -11 1.4977 0.0000 13 6 -8 -3.0374 0.0000 13 6 -5 0.6717 0.0000 13 6 -2 -1.7852 0.0000 13 6 1 1.4584 0.0000 13 6 4 10.2755 0.0000 13 6 7 -5.0067 0.0000 13 6 13 3.1385 0.0000 13 7 -12 -0.0653 0.0000 13 7 -9 0.7627 0.0000 13 7 -6 -0.7841 0.0000 13 7 -3 0.6368 0.0000 13 7 0 -4.0566 0.0000 13 7 3 -1.7891 0.0000 13 7 6 7.3492 0.0000 13 7 12 -4.0943 0.0000 13 8 -10 1.1468 0.0000 13 8 -7 0.5349 0.0000 13 8 -4 -0.9894 0.0000 13 8 -1 3.1084 0.0000 13 8 2 -4.4581 0.0000 13 8 5 -1.6675 0.0000 13 8 8 2.2774 0.0000 13 8 11 1.2111 0.0000 13 9 -8 0.1910 0.0000 13 9 -5 2.4885 0.0000 13 9 -2 -2.2769 0.0000 13 9 1 5.3326 0.0000 13 9 4 -5.2435 0.0000 13 9 7 -0.1594 0.0000 13 9 10 1.4365 0.0000 13 10 -6 -2.6128 0.0000 13 10 -3 2.6391 0.0000 13 10 0 -2.8321 0.0000 13 10 3 6.9342 0.0000 13 10 6 -4.2921 0.0000 13 11 -4 -3.0118 0.0000 13 11 -1 0.9492 0.0000 13 11 2 -3.6115 0.0000 13 11 5 5.4660 0.0000 14 1 -14 1.3184 0.0000 14 1 -11 -1.8746 0.0000 14 1 -8 -1.5678 0.0000 14 1 -5 0.7199 0.0000 14 1 -2 4.8129 0.0000 14 1 1 -7.0826 0.0000 14 1 4 12.2840 0.0000 14 1 7 -4.6036 0.0000 14 1 13 -0.4194 0.0000 14 1 16 3.5736 0.0000 14 2 -15 -1.6335 0.0000 14 2 -12 1.0136 0.0000 14 2 -9 2.6604 0.0000 14 2 -6 -3.7253 0.0000 14 2 -3 -1.9764 0.0000 14 2 0 4.6773 0.0000 14 2 3 -12.6955 0.0000 14 2 6 9.5353 0.0000 14 2 12 -5.9565 0.0000 14 2 15 -5.5753 0.0000 14 3 -13 -0.4907 0.0000 14 3 -10 -2.7895 0.0000 14 3 -7 5.1599 0.0000 14 3 -4 -0.6861 0.0000 14 3 -1 -0.7971 0.0000 14 3 2 8.8739 0.0000 14 3 5 -15.4178 0.0000 14 3 8 -5.2447 0.0000 14 3 11 12.4354 0.0000 14 3 14 3.9668 0.0000 14 4 -14 0.2158 0.0000 14 4 -11 2.3176 0.0000 14 4 -8 -5.2439 0.0000 14 4 -5 2.0433 0.0000 14 4 -2 -1.6213 0.0000 14 4 1 -1.8562 0.0000 14 4 4 15.8114 0.0000 14 4 7 -4.8245 0.0000 14 4 13 1.4458 0.0000 14 5 -12 -1.3820 0.0000 14 5 -9 3.9055 0.0000 14 5 -6 -2.1114 0.0000 14 5 -3 1.2658 0.0000 14 5 0 -3.1428 0.0000 14 5 3 -9.8114 0.0000 14 5 6 12.8016 0.0000 14 5 12 -6.7102 0.0000 14 6 -10 -1.9123 0.0000 14 6 -7 1.9566 0.0000 14 6 -4 -0.4659 0.0000 14 6 -1 3.8294 0.0000 14 6 2 1.6311 0.0000 14 6 5 -12.5686 0.0000 14 6 8 1.7887 0.0000 14 6 11 7.2495 0.0000 14 7 -11 0.1741 0.0000 14 7 -8 -1.2884 0.0000 14 7 -5 0.9034 0.0000 14 7 -2 -2.0391 0.0000 14 7 1 2.8532 0.0000 14 7 4 5.5726 0.0000 14 7 7 -5.7074 0.0000 14 8 -9 0.1112 0.0000 14 8 -6 -2.2514 0.0000 14 8 -3 1.7488 0.0000 14 8 0 -3.0236 0.0000 14 8 3 1.7216 0.0000 14 8 6 2.6292 0.0000 14 9 -7 2.3831 0.0000 14 9 -4 -3.0975 0.0000 14 9 -1 1.6404 0.0000 14 9 2 -4.1540 0.0000 14 9 5 3.0316 0.0000 14 9 8 -0.3230 0.0000 14 10 -5 3.6457 0.0000 14 10 -2 -1.1947 0.0000 14 10 1 2.1951 0.0000 14 10 4 -5.1543 0.0000 15 1 -13 -1.1723 0.0000 15 1 -10 0.3884 0.0000 15 1 -7 3.5164 0.0000 15 1 -4 1.0805 0.0000 15 1 -1 -3.7539 0.0000 15 1 2 3.2241 0.0000 15 1 5 -8.4056 0.0000 15 1 11 3.7604 0.0000 15 1 14 3.6116 0.0000 15 2 -14 1.1870 0.0000 15 2 -11 -0.1843 0.0000 15 2 -8 -3.9559 0.0000 15 2 -5 2.1345 0.0000 15 2 -2 1.4997 0.0000 15 2 1 -1.5792 0.0000 15 2 4 9.5096 0.0000 15 2 13 -1.2715 0.0000 15 3 -12 0.0733 0.0000 15 3 -9 3.2620 0.0000 15 3 -6 -3.4735 0.0000 15 3 -3 0.9496 0.0000 15 3 0 -1.8994 0.0000 15 3 3 -7.8376 0.0000 15 3 6 10.4574 0.0000 15 3 12 -3.2386 0.0000 15 4 -13 -0.0172 0.0000 15 4 -10 -2.2945 0.0000 15 4 -7 3.2021 0.0000 15 4 -4 -1.7755 0.0000 15 4 -1 4.3396 0.0000 15 4 2 3.0648 0.0000 15 4 5 -14.1266 0.0000 15 4 11 6.4294 0.0000 15 5 -11 1.2922 0.0000 15 5 -8 -2.3058 0.0000 15 5 -5 1.4046 0.0000 15 5 -2 -3.9883 0.0000 15 5 1 1.6032 0.0000 15 5 4 12.3244 0.0000 15 5 7 -8.3563 0.0000 15 6 -9 1.2623 0.0000 15 6 -6 -1.3491 0.0000 15 6 -3 2.4374 0.0000 15 6 0 -3.1403 0.0000 15 6 3 -6.6824 0.0000 15 7 -7 1.8143 0.0000 15 7 -4 -2.3177 0.0000 15 7 -1 2.3930 0.0000 15 7 2 1.3880 0.0000 15 7 5 -7.3084 0.0000 15 8 -5 3.3252 0.0000 15 8 -2 -1.7809 0.0000 15 8 1 0.8281 0.0000 15 8 4 1.3775 0.0000 15 8 7 -1.3346 0.0000 15 9 -3 2.3105 0.0000 15 9 0 -0.6800 0.0000 15 9 3 2.0560 0.0000 16 1 -12 1.1684 0.0000 16 1 -9 1.1225 0.0000 16 1 -6 -2.9538 0.0000 16 1 -3 -3.1306 0.0000 16 1 0 -2.0301 0.0000 16 1 3 5.4744 0.0000 16 1 12 -0.1789 0.0000 16 2 -13 -0.9474 0.0000 16 2 -10 -0.0394 0.0000 16 2 -7 3.5491 0.0000 16 2 -4 -0.5613 0.0000 16 2 -1 1.9741 0.0000 16 2 2 -5.0461 0.0000 16 2 5 -3.0655 0.0000 16 2 11 1.6311 0.0000 16 3 -11 -0.2203 0.0000 16 3 -8 -2.1044 0.0000 16 3 -5 2.3191 0.0000 16 3 -2 -3.2802 0.0000 16 3 1 5.0005 0.0000 16 3 4 4.1510 0.0000 16 3 10 -1.9981 0.0000 16 4 -9 0.8211 0.0000 16 4 -6 -1.9716 0.0000 16 4 -3 3.9064 0.0000 16 4 0 -5.3545 0.0000 16 4 3 -4.0046 0.0000 16 5 -10 -0.4379 0.0000 16 5 -7 0.9188 0.0000 16 5 -4 -3.0547 0.0000 16 5 -1 4.5687 0.0000 16 5 2 2.9098 0.0000 16 5 5 -11.3789 0.0000 16 6 -8 -0.4892 0.0000 16 6 -5 2.3921 0.0000 16 6 -2 -3.3884 0.0000 16 6 1 -1.5433 0.0000 16 6 4 9.7905 0.0000 16 7 -6 -2.4511 0.0000 16 7 -3 2.9708 0.0000 16 7 0 0.4164 0.0000 16 7 3 -5.7895 0.0000 16 8 -4 -3.1223 0.0000 16 8 -1 0.3617 0.0000 16 8 2 2.0916 0.0000 17 1 -11 -1.7301 0.0000 17 1 -8 -2.1114 0.0000 17 1 -5 1.1789 0.0000 17 1 -2 1.6391 0.0000 17 1 1 12.3658 0.0000 17 1 10 1.3502 0.0000 17 2 -9 -0.2890 0.0000 17 2 -6 -2.8901 0.0000 17 2 -3 1.1802 0.0000 17 2 0 -7.9475 0.0000 17 2 3 11.8389 0.0000 17 2 9 -1.7006 0.0000 17 3 -10 1.3107 0.0000 17 3 -7 1.3137 0.0000 17 3 -4 -3.4432 0.0000 17 3 -1 6.2303 0.0000 17 3 2 -7.5366 0.0000 17 3 8 2.2844 0.0000 17 4 -8 0.7348 0.0000 17 4 -5 2.9337 0.0000 17 4 -2 -5.6047 0.0000 17 4 1 3.5951 0.0000 17 5 -6 -1.0832 0.0000 17 5 -3 4.6075 0.0000 17 5 0 -1.4547 0.0000 17 5 3 -6.1828 0.0000 17 6 -4 -3.2809 0.0000 17 6 -1 1.0785 0.0000 17 7 -2 -1.5225 0.0000 18 1 -10 2.0089 0.0000 18 1 -7 2.8352 0.0000 18 1 -4 0.0649 0.0000 18 1 8 0.3690 0.0000 18 2 -8 0.0236 0.0000 18 2 -5 3.1612 0.0000 18 2 -2 -3.4167 0.0000 18 2 4 -14.3007 0.0000 18 2 7 2.3941 0.0000 18 3 -9 -2.0598 0.0000 18 3 -6 -2.0804 0.0000 18 3 -3 4.9397 0.0000 18 3 3 7.9660 0.0000 18 3 6 -2.5944 0.0000 18 3 9 -1.7428 0.0000 18 4 -7 -0.8264 0.0000 18 4 -4 -4.4442 0.0000 18 5 -5 2.0929 0.0000 18 5 -2 -3.3872 0.0000 18 6 0 2.6422 0.0000 19 1 -9 -1.2202 0.0000 19 1 -6 -3.2701 0.0000 19 1 -3 0.0833 0.0000 19 1 6 -10.3704 0.0000 19 1 9 -1.2999 0.0000 19 2 -7 1.1165 0.0000 19 2 -4 -3.6297 0.0000 19 2 5 11.5848 0.0000 19 2 8 -1.0412 0.0000 19 3 -5 3.2629 0.0000 19 3 -2 -4.7326 0.0000 19 4 -3 4.1807 0.0000 20 1 -5 3.0211 0.0000 20 1 -2 -0.8674 0.0000 20 1 1 10.0795 0.0000 20 2 -3 3.2049 0.0000 20 2 0 -5.1150 0.0000 20 2 3 10.1947 0.0000 21 1 -1 1.3458 0.0000 21 1 2 -7.2172 0.0000 0 0 0 0.0 0.0 ; _shelx_fab_checksum 9741 _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' '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' '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' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-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' '-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' 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 Au00 Au 0.333333 0.666667 0.59550(3) 0.0199(2) Uani 1 3 d S T P Cu02 Cu 0.46738(7) 0.70067(7) 0.66644(7) 0.0262(3) Uani 1 1 d . . . P04 P 0.333333 0.666667 0.46734(18) 0.0213(7) Uani 1 3 d S T P S1 S 0.54195(11) 0.81628(11) 0.69929(11) 0.0271(5) Uani 1 1 d . . . C4 C 0.4164(5) 0.6757(6) 0.4259(5) 0.0349(17) Uani 1 1 d . U . C6 C 0.5044(6) 0.6355(7) 0.4202(6) 0.0458(19) Uani 1 1 d . U . H6 H 0.524002 0.607031 0.440021 0.055 Uiso 1 1 calc R . . C8 C 0.4442(6) 0.6332(6) 0.4526(5) 0.0404(18) Uani 1 1 d . U . H8 H 0.421562 0.602011 0.493759 0.049 Uiso 1 1 calc R . . C10 C 0.5363(6) 0.6787(7) 0.3593(6) 0.048(2) Uani 1 1 d . U . H10 H 0.576513 0.678292 0.335775 0.058 Uiso 1 1 calc R . . C14 C 0.5102(7) 0.7224(7) 0.3324(7) 0.054(2) Uani 1 1 d . U . H14 H 0.533230 0.753654 0.291264 0.065 Uiso 1 1 calc R . . C3 C 0.4503(6) 0.7204(7) 0.3656(6) 0.046(2) Uani 1 1 d . U . H3 H 0.431824 0.750288 0.346863 0.056 Uiso 1 1 calc R . . C1 C 0.6041(6) 0.8586(6) 0.6195(6) 0.0426(17) Uani 1 1 d . U . C2 C 0.6474(7) 0.9408(6) 0.6306(7) 0.054(2) Uani 1 1 d . U . H2A H 0.612998 0.960107 0.634079 0.065 Uiso 1 1 calc R . . H2B H 0.674963 0.951989 0.677572 0.065 Uiso 1 1 calc R . . C0AA C 0.5597(7) 0.8455(7) 0.5473(6) 0.053(2) Uani 1 1 d . U . H0AA H 0.529449 0.792124 0.537522 0.064 Uiso 1 1 calc R . . H0AB H 0.526433 0.865970 0.552131 0.064 Uiso 1 1 calc R . . C2AA C 0.6532(7) 0.8264(7) 0.6098(7) 0.0526(19) Uani 1 1 d . U . H2AA H 0.622722 0.772823 0.600886 0.063 Uiso 1 1 calc R . . H2AB H 0.681656 0.833513 0.655654 0.063 Uiso 1 1 calc R . . C1AA C 0.6140(7) 0.8836(7) 0.4829(7) 0.058(2) Uani 1 1 d . U . H1AA H 0.585851 0.875698 0.436087 0.070 Uiso 1 1 calc R . . C7 C 0.6613(7) 0.8499(7) 0.4764(7) 0.059(2) Uani 1 1 d . U . H7A H 0.629719 0.796178 0.469001 0.071 Uiso 1 1 calc R . . H7B H 0.693290 0.870268 0.432568 0.071 Uiso 1 1 calc R . . C6AA C 0.7011(7) 0.9790(7) 0.5673(7) 0.057(2) Uani 1 1 d . U . H6AA H 0.730666 1.033062 0.576762 0.068 Uiso 1 1 calc R . . C5AA C 0.7082(7) 0.8634(7) 0.5432(7) 0.056(2) Uani 1 1 d . U . H5AA H 0.741440 0.842392 0.537129 0.068 Uiso 1 1 calc R . . C3AA C 0.6609(7) 0.9652(7) 0.4975(7) 0.059(2) Uani 1 1 d . U . H3AA H 0.696349 0.988582 0.456610 0.071 Uiso 1 1 calc R . . H3AB H 0.629144 0.987579 0.499497 0.071 Uiso 1 1 calc R . . C4AA C 0.7522(7) 0.9465(7) 0.5617(8) 0.062(2) Uani 1 1 d . U . H4AA H 0.778341 0.953698 0.609090 0.075 Uiso 1 1 calc R . . H4AB H 0.789465 0.972771 0.522904 0.075 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 Au00 0.0212(3) 0.0212(3) 0.0174(3) 0.000 0.000 0.01061(13) Cu02 0.0245(7) 0.0211(6) 0.0330(7) 0.0038(5) 0.0008(5) 0.0113(5) P04 0.0230(11) 0.0230(11) 0.0180(15) 0.000 0.000 0.0115(5) S1 0.0206(10) 0.0252(10) 0.0295(10) 0.0024(8) 0.0018(8) 0.0071(8) C4 0.035(3) 0.047(4) 0.033(3) 0.001(3) 0.008(3) 0.028(3) C6 0.045(4) 0.056(4) 0.045(4) 0.002(3) 0.003(3) 0.033(3) C8 0.042(4) 0.052(4) 0.037(4) 0.005(3) 0.005(3) 0.032(3) C10 0.045(4) 0.059(4) 0.047(4) 0.001(3) 0.015(3) 0.031(3) C14 0.049(4) 0.060(4) 0.051(4) 0.011(4) 0.016(3) 0.027(4) C3 0.045(4) 0.055(4) 0.045(4) 0.009(3) 0.011(3) 0.030(3) C1 0.042(3) 0.039(3) 0.054(3) 0.009(3) 0.017(3) 0.025(3) C2 0.052(3) 0.044(3) 0.059(4) 0.005(3) 0.020(3) 0.018(3) C0AA 0.049(3) 0.049(3) 0.056(4) 0.009(3) 0.015(3) 0.020(3) C2AA 0.048(3) 0.047(3) 0.064(4) 0.012(3) 0.017(3) 0.025(3) C1AA 0.055(4) 0.051(3) 0.060(4) 0.008(3) 0.017(3) 0.020(3) C7 0.054(4) 0.050(3) 0.063(4) 0.005(3) 0.022(3) 0.018(3) C6AA 0.054(4) 0.045(3) 0.062(4) 0.005(3) 0.022(3) 0.018(3) C5AA 0.052(3) 0.048(3) 0.067(4) 0.009(3) 0.018(3) 0.023(3) C3AA 0.055(4) 0.053(4) 0.061(4) 0.011(3) 0.021(3) 0.020(3) C4AA 0.050(4) 0.054(4) 0.068(4) 0.011(3) 0.017(3) 0.015(3) 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' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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 Au00 Au00 Cu02 63.07(3) 13_566 2_665 Au00 Au00 Cu02 62.92(3) 13_566 15_556 Au00 Au00 Cu02 62.92(3) 13_566 13_566 Au00 Au00 Cu02 63.07(3) 13_566 3_565 Au00 Au00 Cu02 63.07(3) 13_566 . Au00 Au00 Cu02 62.92(3) 13_566 14_456 Cu02 Au00 Cu02 101.09(3) 2_665 3_565 Cu02 Au00 Cu02 101.09(3) 3_565 . Cu02 Au00 Cu02 125.99(3) 3_565 15_556 Cu02 Au00 Cu02 100.90(3) 13_566 15_556 Cu02 Au00 Cu02 52.906(7) 2_665 15_556 Cu02 Au00 Cu02 125.99(3) 2_665 14_456 Cu02 Au00 Cu02 52.909(7) . 15_556 Cu02 Au00 Cu02 52.908(7) . 14_456 Cu02 Au00 Cu02 101.09(3) 2_665 . Cu02 Au00 Cu02 52.907(7) 2_665 13_566 Cu02 Au00 Cu02 52.907(7) 3_565 14_456 Cu02 Au00 Cu02 100.90(3) 15_556 14_456 Cu02 Au00 Cu02 100.90(3) 13_566 14_456 Cu02 Au00 Cu02 125.99(3) . 13_566 Cu02 Au00 Cu02 52.909(7) 3_565 13_566 P04 Au00 Au00 180.0 . 13_566 P04 Au00 Cu02 117.08(3) . 13_566 P04 Au00 Cu02 116.93(3) . 2_665 P04 Au00 Cu02 116.93(3) . . P04 Au00 Cu02 117.08(3) . 14_456 P04 Au00 Cu02 116.93(3) . 3_565 P04 Au00 Cu02 117.08(3) . 15_556 Au00 Cu02 Au00 54.01(3) . 13_566 Cu02 Cu02 Au00 63.47(2) 15_556 13_566 Cu02 Cu02 Au00 63.62(2) 14_456 . Cu02 Cu02 Au00 63.62(2) 15_556 . Cu02 Cu02 Au00 63.47(2) 14_456 13_566 Cu02 Cu02 Cu02 119.996(1) 14_456 15_556 S1 Cu02 Au00 102.85(7) 14_456 . S1 Cu02 Au00 117.59(7) 14_456 13_566 S1 Cu02 Au00 117.79(7) . . S1 Cu02 Au00 102.77(7) . 13_566 S1 Cu02 Cu02 163.49(9) 14_456 15_556 S1 Cu02 Cu02 55.11(7) . 15_556 S1 Cu02 Cu02 162.98(10) . 14_456 S1 Cu02 Cu02 55.07(7) 14_456 14_456 S1 Cu02 S1 134.69(9) . 14_456 C4 P04 Au00 114.4(3) 3_565 . C4 P04 Au00 114.4(3) 2_665 . C4 P04 Au00 114.4(3) . . C4 P04 C4 104.2(4) 2_665 3_565 C4 P04 C4 104.2(4) 2_665 . C4 P04 C4 104.2(4) 3_565 . Cu02 S1 Cu02 69.82(8) . 15_556 C1 S1 Cu02 105.0(4) . . C1 S1 Cu02 106.9(4) . 15_556 C8 C4 P04 118.9(7) . . C8 C4 C3 118.5(9) . . C3 C4 P04 122.5(8) . . C10 C6 C8 120.3(10) . . C4 C8 C6 120.6(10) . . C6 C10 C14 120.2(10) . . C10 C14 C3 119.1(11) . . C14 C3 C4 121.2(10) . . C2 C1 S1 108.7(7) . . C2 C1 C0AA 106.2(9) . . C0AA C1 S1 111.0(7) . . C2AA C1 S1 110.7(7) . . C2AA C1 C2 112.1(10) . . C2AA C1 C0AA 108.0(10) . . C6AA C2 C1 111.3(10) . . C1AA C0AA C1 108.9(10) . . C1 C2AA C5AA 111.4(10) . . C7 C1AA C0AA 108.0(11) . . C7 C1AA C3AA 110.1(11) . . C3AA C1AA C0AA 110.3(10) . . C5AA C7 C1AA 112.3(11) . . C2 C6AA C4AA 108.3(11) . . C3AA C6AA C2 110.1(11) . . C3AA C6AA C4AA 108.5(11) . . C7 C5AA C2AA 106.0(10) . . C7 C5AA C4AA 110.8(11) . . C4AA C5AA C2AA 105.4(10) . . C6AA C3AA C1AA 111.0(11) . . C6AA C4AA C5AA 111.0(11) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Au00 Au00 2.5828(10) 13_566 Au00 Cu02 2.8459(12) 13_566 Au00 Cu02 2.8420(12) . Au00 Cu02 2.8420(12) 2_665 Au00 Cu02 2.8459(12) 15_556 Au00 Cu02 2.8420(12) 3_565 Au00 Cu02 2.8458(12) 14_456 Au00 P04 2.325(3) . Cu02 Au00 2.8458(12) 13_566 Cu02 Cu02 2.5338(12) 14_456 Cu02 Cu02 2.5339(12) 15_556 Cu02 S1 2.213(2) . Cu02 S1 2.214(2) 14_456 P04 C4 1.820(9) . P04 C4 1.820(9) 3_565 P04 C4 1.820(9) 2_665 S1 Cu02 2.214(2) 15_556 S1 C1 1.852(10) . C4 C8 1.374(14) . C4 C3 1.385(14) . C6 C8 1.372(15) . C6 C10 1.373(15) . C10 C14 1.373(17) . C14 C3 1.377(15) . C1 C2 1.509(16) . C1 C0AA 1.551(17) . C1 C2AA 1.500(15) . C2 C6AA 1.528(15) . C0AA C1AA 1.547(15) . C2AA C5AA 1.582(15) . C1AA C7 1.485(18) . C1AA C3AA 1.511(18) . C7 C5AA 1.497(19) . C6AA C3AA 1.468(18) . C6AA C4AA 1.534(19) . C5AA C4AA 1.550(18) . loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons 1 0.000 0.000 0.500 135.5 41.1 2 0.000 0.500 0.500 26.9 0.0 3 0.167 0.833 0.833 26.9 0.0 4 0.167 0.333 0.833 26.9 0.0 5 0.333 0.667 0.167 135.5 41.1 6 0.333 0.167 0.167 26.9 0.0 7 0.500 0.500 0.500 26.9 0.0 8 0.500 0.000 0.500 26.9 0.0 9 0.667 0.333 0.833 135.5 41.1 10 0.667 0.833 0.833 26.9 0.0 11 0.833 0.167 0.167 26.9 0.0 12 0.833 0.667 0.167 26.9 0.0