#------------------------------------------------------------------------------ #$Date: 2020-11-06 14:23:16 +0200 (Fri, 06 Nov 2020) $ #$Revision: 258865 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705340.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_7705340 loop_ _publ_author_name 'Petrovskii, Stanislav K.' 'Paderina, Aleksandra V.' 'Sizova, Anastasia A.' 'Baranov, Andrey Yu' 'Artem'ev, Alexander A.' 'Sizov, Vladimir V.' 'Grachova, Elena V.' _publ_section_title ; Luminescence behaviour of Au(I)-Cu(I) heterobimetallic coordination polymers based on alkynyl-tris(2-pyridyl)phosphine Au(I) complexes. ; _journal_issue 38 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 13430 _journal_page_last 13439 _journal_paper_doi 10.1039/d0dt02583f _journal_volume 49 _journal_year 2020 _chemical_formula_moiety '2(C69 H51 Au3 Cu3 N9 P3), 6(B F4), 6(C H1.50 N0.50)' _chemical_formula_sum 'C144 H111 Au6 B6 Cu6 F24 N21 P6' _chemical_formula_weight 4405.34 _space_group_crystal_system trigonal _space_group_IT_number 154 _space_group_name_Hall 'P 32 2"' _space_group_name_H-M_alt 'P 32 2 1' _atom_sites_solution_hydrogens mixed _audit_block_doi 10.5517/ccdc.csd.cc25k7jj _audit_creation_date 2020-04-24 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-06-27 deposited with the CCDC. 2020-09-02 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _cell_length_a 15.2140(2) _cell_length_b 15.2140(2) _cell_length_c 19.3663(2) _cell_measurement_reflns_used 23100 _cell_measurement_temperature 100.00(11) _cell_measurement_theta_max 75.9760 _cell_measurement_theta_min 4.0160 _cell_volume 3882.08(8) _computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 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_environment N~2~ _diffrn_ambient_temperature 100.00(11) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.3829 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -67.00 25.00 1.00 1.72 -- -40.38 38.00 -90.00 92 2 \w 53.00 81.00 1.00 1.72 -- 40.38 -99.00 60.00 28 3 \w 32.00 86.00 1.00 6.88 -- 113.00 -95.00 60.00 54 4 \w 56.00 104.00 1.00 6.88 -- 113.00 -95.00 120.00 48 5 \w 86.00 175.00 1.00 6.88 -- 113.00 45.00 150.00 89 6 \w 102.00 176.00 1.00 6.88 -- 113.00 112.00 90.00 74 7 \w 102.00 127.00 1.00 6.88 -- 113.00 112.00 30.00 25 8 \w 88.00 116.00 1.00 1.72 -- 40.38 178.00 -30.00 28 9 \w 92.00 177.00 1.00 6.88 -- 113.00 77.00-120.00 85 10 \w 101.00 127.00 1.00 6.88 -- 113.00 112.00-180.00 26 11 \w 77.00 142.00 1.00 6.88 -- 113.00 -77.00-180.00 65 12 \w 36.00 115.00 1.00 6.88 -- 113.00-112.00-150.00 79 13 \w 31.00 60.00 1.00 6.88 -- 113.00 -95.00-150.00 29 14 \w -116.00 -14.00 1.00 1.72 -- -40.38 -38.00 90.00 102 15 \w -71.00 -45.00 1.00 1.72 -- -40.38 -38.00-150.00 26 16 \w -124.00 -35.00 1.00 1.72 -- -40.38-178.00-120.00 89 17 \w -112.00 -82.00 1.00 1.72 -- -40.38 -38.00-150.00 30 18 \w -72.00 -35.00 1.00 1.72 -- -40.38-178.00 60.00 37 19 \w 2.00 75.00 1.00 1.72 -- 40.38 -99.00 150.00 73 20 \w 109.00 166.00 1.00 6.88 -- 113.00 112.00-150.00 57 21 \w 41.00 115.00 1.00 6.88 -- 113.00-112.00 30.00 74 22 \w 115.00 167.00 1.00 6.88 -- 113.00 112.00 -30.00 52 23 \w 89.00 115.00 1.00 6.88 -- 113.00-112.00 -60.00 26 24 \w 45.00 72.00 1.00 6.88 -- 113.00-112.00 60.00 27 25 \w 96.00 122.00 1.00 6.88 -- 113.00 61.00 60.00 26 26 \w 75.00 101.00 1.00 6.88 -- 113.00 -95.00 -60.00 26 27 \w 153.00 178.00 1.00 6.88 -- 113.00 112.00 -90.00 25 28 \w 82.00 177.00 1.00 6.88 -- 113.00 30.00 -30.00 95 29 \w 82.00 109.00 1.00 6.88 -- 113.00 -95.00 60.00 27 30 \w 95.00 135.00 1.00 6.88 -- 113.00 -45.00 30.00 40 31 \w 39.00 101.00 1.00 6.88 -- 113.00 -45.00-180.00 62 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0559297000 _diffrn_orient_matrix_UB_12 0.1162590000 _diffrn_orient_matrix_UB_13 -0.0075407000 _diffrn_orient_matrix_UB_21 -0.0815093000 _diffrn_orient_matrix_UB_22 0.0042464000 _diffrn_orient_matrix_UB_23 0.0447919000 _diffrn_orient_matrix_UB_31 0.0624226000 _diffrn_orient_matrix_UB_32 0.0105938000 _diffrn_orient_matrix_UB_33 0.0653498000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0391 _diffrn_reflns_av_unetI/netI 0.0198 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 36133 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 72.498 _diffrn_reflns_theta_min 3.354 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 12.535 _exptl_absorpt_correction_T_max 0.155 _exptl_absorpt_correction_T_min 0.092 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.901 _exptl_crystal_description block _exptl_crystal_F_000 2127 _exptl_crystal_recrystallization_method 'acetonitrile-diethyl ether' _exptl_crystal_size_max 0.365 _exptl_crystal_size_mid 0.306 _exptl_crystal_size_min 0.237 _refine_diff_density_max 2.419 _refine_diff_density_min -1.081 _refine_diff_density_rms 0.170 _refine_ls_abs_structure_details ; Flack x determined using 2186 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.032(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.135 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 360 _refine_ls_number_reflns 5133 _refine_ls_number_restraints 8 _refine_ls_restrained_S_all 1.154 _refine_ls_R_factor_all 0.0349 _refine_ls_R_factor_gt 0.0340 _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^)+(0.0686P)^2^+2.2093P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0902 _refine_ls_wR_factor_ref 0.0922 _reflns_Friedel_coverage 0.793 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.999 _reflns_number_gt 5008 _reflns_number_total 5133 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02583f3.cif _cod_data_source_block 3ver0-11226-ps003_1 _cod_depositor_comments 'Adding full bibliography for 7705338--7705340.cif.' _cod_original_cell_volume 3882.07(11) _cod_database_code 7705340 _shelx_shelxl_version_number 2014/7 _chemical_oxdiff_formula 'C46 H34 N6 P2 Au2 Cu1 B1 F4' _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 0.155 _shelx_estimated_absorpt_t_min 0.092 _reflns_odcompleteness_completeness 99.97 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 72.42 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances N4-C24 1.16 with sigma of 0.01 C24-C25 1.468 with sigma of 0.01 C22-C21 \\sim C20-C19 \\sim C18-C23 with sigma of 0.02 C23-C20A \\sim C21A-C22A \\sim C23A-C18A with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C18) = Uanis(C23) Uanis(C21) = Uanis(C20) Uanis(C22) = Uanis(C19A) Uanis(C18) = Uanis(C19A) Uanis(C18A) = Uanis(C19A) Uanis(C22) = Uanis(C21) 4. Others Fixed Sof: C17(0.5) C17A(0.5) C18(0.5) C18A(0.5) C19(0.5) H19(0.5) C19A(0.5) H19A(0.5) C20(0.5) H20(0.5) C20A(0.5) H20A(0.5) C21(0.5) H21(0.5) C21A(0.5) H21A(0.5) C22(0.5) H22(0.5) C22A(0.5) H22A(0.5) C23(0.5) H23(0.5) C23A(0.5) H23A(0.5) N4(0.5) C24(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) Fixed Uiso: H25A(0.06129) 5.a Free rotating group: N4(C24,C25,H25A,H25B,H25C) 5.b Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19), C19A(H19A), C20(H20), C20A(H20A), C21(H21), C21A(H21A), C22(H22), C22A(H22A), C23(H23), C23A(H23A) ; _shelx_res_file ; 3ver0-11226-ps003_1.res created by SHELXL-2014/7 TITL 3ver0-11226-ps003_1_a.res in P3(2)21 REM Old TITL 3ver0-11226-ps003_1_a.res in P3(2)21 REM SHELXT solution in P3(2)21 REM R1 0.099, Rweak 0.020, Alpha 0.008, Orientation as input REM Flack x = 0.009 ( 0.005 ) from Parsons' quotients REM Formula found by SHELXT: C35 Au2 B2 Cu2 F8 N15 P2 CELL 1.54184 15.214 15.214 19.3663 90 90 120 ZERR 6 0.0002 0.0002 0.0002 0 0 0 LATT -1 SYMM -Y,+X-Y,0.667+Z SYMM +Y-X,-X,0.333+Z SYMM +Y,+X,-Z SYMM -Y+X,-Y,0.333-Z SYMM -X,-X+Y,0.667-Z SFAC C H Au B Cu F N P UNIT 146.98 114 6 6 6 24 21.01 6 DFIX 1.16 0.01 N4 C24 DFIX 1.468 0.01 C24 C25 SADI C22 C21 C20 C19 C18 C23 SADI C23 C20A C21A C22A C23A C18A EADP C18 C23 EADP C21 C20 EADP C22 C19A EADP C18 C19A EADP C18A C19A EADP C22 C21 L.S. 15 PLAN 23 SIZE 0.365 0.237 0.306 CONF BOND $H list 4 MORE -1 fmap 2 acta OMIT -4 145 OMIT 1 1 0 OMIT -1 2 0 OMIT 0 2 2 OMIT -1 1 2 OMIT -3 3 2 REM REM REM WGHT 0.068600 2.209300 FVAR 0.21689 AU1 3 0.868240 0.467694 0.676564 11.00000 0.03199 0.03442 = 0.02201 0.00474 0.00033 0.01335 CU1 5 0.839467 0.592521 0.532608 11.00000 0.03277 0.04369 = 0.02261 0.00300 -0.00310 0.01879 P1 8 0.661635 0.476811 0.419523 11.00000 0.03252 0.04089 = 0.02368 -0.00299 -0.00626 0.01957 N1 7 0.688142 0.503352 0.558558 11.00000 0.03457 0.04663 = 0.02242 -0.00020 -0.00292 0.02015 N2 7 0.832229 0.479969 0.461840 11.00000 0.03838 0.05041 = 0.04201 -0.00226 -0.00841 0.02418 N3 7 0.814456 0.668965 0.456107 11.00000 0.03899 0.04146 = 0.02596 0.00317 -0.00475 0.01765 C1 1 0.657228 0.487810 0.624585 11.00000 0.04031 0.04616 = 0.02400 0.00205 0.00340 0.01975 AFIX 43 H1 2 0.704912 0.520517 0.659300 11.00000 -1.20000 AFIX 0 C2 1 0.554530 0.423334 0.643101 11.00000 0.04275 0.05101 = 0.02874 0.00071 0.00307 0.02519 AFIX 43 H2 2 0.534947 0.414849 0.689226 11.00000 -1.20000 AFIX 0 C3 1 0.484576 0.373763 0.592523 11.00000 0.03133 0.04623 = 0.04388 0.00217 0.00161 0.01915 AFIX 43 H3 2 0.416907 0.330010 0.603742 11.00000 -1.20000 AFIX 0 C4 1 0.516188 0.389716 0.522999 11.00000 0.03631 0.03980 = 0.03708 -0.00640 -0.00714 0.02257 AFIX 43 H4 2 0.470069 0.357090 0.487431 11.00000 -1.20000 AFIX 0 C5 1 0.618229 0.455580 0.509109 11.00000 0.03402 0.04011 = 0.02945 0.00093 -0.00041 0.02175 C6 1 0.904339 0.454172 0.457430 11.00000 0.04352 0.06218 = 0.07117 -0.00460 -0.01311 0.03222 AFIX 43 H6 2 0.955265 0.479620 0.490682 11.00000 -1.20000 AFIX 0 C7 1 0.907950 0.391969 0.406483 11.00000 0.04072 0.07049 = 0.06457 -0.00251 -0.00354 0.03478 AFIX 43 H7 2 0.961166 0.378470 0.404902 11.00000 -1.20000 AFIX 0 C8 1 0.831705 0.350886 0.358622 11.00000 0.04451 0.07034 = 0.05019 -0.00233 0.01169 0.03537 AFIX 43 H8 2 0.831131 0.307498 0.324571 11.00000 -1.20000 AFIX 0 C9 1 0.754925 0.375294 0.361869 11.00000 0.04366 0.06579 = 0.03773 -0.00535 -0.00271 0.03472 AFIX 43 H9 2 0.702462 0.349014 0.329743 11.00000 -1.20000 AFIX 0 C10 1 0.758119 0.439294 0.413713 11.00000 0.03937 0.04532 = 0.03527 0.00452 0.00027 0.02402 C11 1 0.867626 0.768773 0.448283 11.00000 0.04034 0.04648 = 0.03155 0.00196 -0.00813 0.01738 AFIX 43 H11 2 0.921558 0.805534 0.478292 11.00000 -1.20000 AFIX 0 C12 1 0.848062 0.822175 0.398123 11.00000 0.05112 0.04686 = 0.04237 0.00535 -0.00660 0.02031 AFIX 43 H12 2 0.888567 0.892186 0.393805 11.00000 -1.20000 AFIX 0 C13 1 0.765386 0.766731 0.354547 11.00000 0.05326 0.05756 = 0.03964 0.01232 -0.00979 0.02840 AFIX 43 H13 2 0.747802 0.799619 0.321518 11.00000 -1.20000 AFIX 0 C14 1 0.710197 0.662919 0.360984 11.00000 0.04931 0.05682 = 0.03336 0.00943 -0.01117 0.02568 AFIX 43 H14 2 0.656522 0.624669 0.331115 11.00000 -1.20000 AFIX 0 C15 1 0.735135 0.615523 0.412403 11.00000 0.03825 0.04553 = 0.02532 0.00324 -0.00475 0.02230 C16 1 0.921501 0.587918 0.613335 11.00000 0.03273 0.04424 = 0.02987 0.01191 -0.00852 0.00895 PART -1 C17 1 0.962988 0.681204 0.598414 10.50000 0.03036 0.04523 = 0.02519 -0.00663 -0.01065 0.01119 PART 0 PART 1 C17A 1 0.982209 0.651700 0.570650 10.50000 0.03502 0.03882 = 0.01346 -0.00200 -0.01181 0.01917 PART 0 PART -1 C18 1 1.041422 0.791540 0.600013 10.50000 0.04835 0.05312 = 0.08069 0.01569 -0.01223 0.01504 PART 0 PART 1 C18A 1 1.075173 0.722725 0.536558 10.50000 0.04835 0.05312 = 0.08069 0.01569 -0.01223 0.01504 PART 0 PART -1 C19 1 1.053034 0.839016 0.665269 10.50000 0.08193 0.07419 = 0.09343 -0.04139 -0.04727 0.04570 AFIX 43 H19 2 1.010143 0.802408 0.701500 10.50000 -1.20000 AFIX 0 PART 0 PART 1 C19A 1 1.105740 0.821253 0.528357 10.50000 0.04835 0.05312 = 0.08069 0.01569 -0.01223 0.01504 AFIX 43 H19A 2 1.066476 0.846063 0.547684 10.50000 -1.20000 AFIX 0 PART 0 PART -1 C20 1 1.127995 0.939814 0.675524 10.50000 0.04835 0.05312 = 0.08069 0.01569 -0.01223 0.01504 AFIX 43 H20 2 1.134203 0.974374 0.716482 10.50000 -1.20000 AFIX 0 PART 0 PART 1 C20A 1 1.192392 0.888059 0.492765 10.50000 0.04695 0.06121 = 0.07107 0.02546 -0.02080 0.01112 AFIX 43 H20A 2 1.211505 0.956240 0.488776 10.50000 -1.20000 AFIX 0 PART 0 PART -1 C21 1 1.195411 0.986450 0.617391 10.50000 0.04835 0.05312 = 0.08069 0.01569 -0.01223 0.01504 AFIX 43 H21 2 1.252765 1.050107 0.622716 10.50000 -1.20000 AFIX 0 PART 0 PART 1 C21A 1 1.250342 0.850619 0.463028 10.50000 0.03248 0.07832 = 0.04341 0.00976 -0.00180 0.01075 AFIX 43 H21A 2 1.307863 0.895324 0.438174 10.50000 -1.20000 AFIX 0 PART 0 PART -1 C22 1 1.176162 0.938071 0.553902 10.50000 0.04835 0.05312 = 0.08069 0.01569 -0.01223 0.01504 AFIX 43 H22 2 1.215553 0.975478 0.516562 10.50000 -1.20000 AFIX 0 PART 0 PART 1 C22A 1 1.225484 0.743241 0.468755 10.50000 0.04056 0.05954 = 0.04175 -0.00770 -0.01182 0.00296 AFIX 43 H22A 2 1.265245 0.718800 0.449729 10.50000 -1.20000 AFIX 0 PART 0 PART -1 C23 1 1.102905 0.838618 0.542182 10.50000 0.04835 0.05312 = 0.08069 0.01569 -0.01223 0.01504 AFIX 43 H23 2 1.094942 0.805888 0.500150 10.50000 -1.20000 AFIX 0 PART 0 PART 1 C23A 1 1.137173 0.683366 0.505269 10.50000 0.03693 0.03666 = 0.05452 0.01204 -0.00263 0.00917 AFIX 43 H23A 2 1.115708 0.614767 0.510391 10.50000 -1.20000 AFIX 0 PART 0 F004 6 1.275350 1.860317 0.793348 11.00000 0.11983 0.05425 = 0.02665 0.00009 0.00258 0.03299 F005 6 1.196513 1.827470 0.897041 11.00000 0.06590 0.05432 = 0.05539 -0.00623 0.01455 0.02134 F006 6 1.311645 1.777361 0.876943 11.00000 0.05366 0.06286 = 0.06121 -0.00074 -0.01202 0.02087 F007 6 1.362921 1.943455 0.889281 11.00000 0.09110 0.05196 = 0.04654 -0.01493 0.02308 -0.01225 B00P 4 1.287193 1.852148 0.862853 11.00000 0.06827 0.03320 = 0.02674 -0.00186 0.00852 0.01276 PART -2 AFIX 6 N4 7 0.978083 0.963686 0.836833 10.50000 0.14622 0.15132 = 0.15747 0.06260 0.06757 0.12580 C24 1 0.992228 0.908855 0.817315 10.50000 0.13294 0.05596 = 0.10633 0.01144 0.05984 0.05557 C25 1 0.993845 0.814110 0.801257 10.50000 0.05598 0.07749 = 0.13978 -0.01651 -0.01911 0.03547 H25A 2 1.028240 0.774087 0.827020 10.50000 10.06129 H25B 2 1.013360 0.832189 0.747187 10.50000 0.04181 H25C 2 0.921252 0.742649 0.798893 10.50000 0.06196 AFIX 0 HKLF 4 REM 3ver0-11226-ps003_1_a.res in P3(2)21 REM R1 = 0.0340 for 5008 Fo > 4sig(Fo) and 0.0349 for all 5133 data REM 360 parameters refined using 8 restraints END WGHT 0.0685 2.2140 REM Highest difference peak 2.419, deepest hole -1.081, 1-sigma level 0.170 Q1 1 0.8424 0.4065 0.6681 11.00000 0.05 2.42 Q2 1 0.9312 0.5017 0.6680 11.00000 0.05 2.22 Q3 1 0.8323 0.5007 0.6718 11.00000 0.05 2.11 Q4 1 1.0000 0.7013 0.3333 10.50000 0.05 1.47 Q5 1 1.1252 0.7123 0.3868 11.00000 0.05 1.22 Q6 1 1.1483 0.6682 0.4461 11.00000 0.05 0.77 Q7 1 0.8228 0.5240 0.5277 11.00000 0.05 0.66 Q8 1 0.7967 0.6218 0.5329 11.00000 0.05 0.63 Q9 1 1.2073 0.7565 0.4276 11.00000 0.05 0.61 Q10 1 0.7156 0.5425 0.4166 11.00000 0.05 0.59 Q11 1 0.9076 0.6210 0.5236 11.00000 0.05 0.59 Q12 1 0.7633 0.7017 0.3426 11.00000 0.05 0.54 Q13 1 0.7249 0.4773 0.4109 11.00000 0.05 0.53 Q14 1 1.0637 0.6829 0.4291 11.00000 0.05 0.45 Q15 1 0.7939 0.6468 0.4440 11.00000 0.05 0.45 Q16 1 0.7029 0.7000 0.3480 11.00000 0.05 0.45 Q17 1 0.6478 0.3542 0.3209 11.00000 0.05 0.41 Q18 1 0.7097 0.4290 0.6465 11.00000 0.05 0.39 Q19 1 0.6837 0.7263 0.3909 11.00000 0.05 0.38 Q20 1 1.0163 0.5872 0.3655 11.00000 0.05 0.38 Q21 1 0.5920 0.4520 0.4282 11.00000 0.05 0.36 Q22 1 0.9788 0.9687 0.3326 11.00000 0.05 0.36 Q23 1 0.6286 0.4079 0.4166 11.00000 0.05 0.36 ; _shelx_res_checksum 9502 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.599 _oxdiff_exptl_absorpt_empirical_full_min 0.660 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' 'y, x, -z' 'x-y, -y, -z+1/3' '-x, -x+y, -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 _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.86824(2) 0.46769(2) 0.67656(2) 0.03092(12) Uani 1 1 d . . . . . Cu1 Cu 0.83947(9) 0.59252(9) 0.53261(6) 0.0332(3) Uani 1 1 d . . . . . P1 P 0.66163(15) 0.47681(16) 0.41952(9) 0.0318(4) Uani 1 1 d . . . . . N1 N 0.6881(5) 0.5034(5) 0.5586(3) 0.0346(13) Uani 1 1 d . . . . . N2 N 0.8322(6) 0.4800(6) 0.4618(4) 0.0427(16) Uani 1 1 d . . . . . N3 N 0.8145(6) 0.6690(6) 0.4561(4) 0.0366(14) Uani 1 1 d . . . . . C1 C 0.6572(7) 0.4878(7) 0.6246(4) 0.0377(17) Uani 1 1 d . . . . . H1 H 0.7049 0.5205 0.6593 0.045 Uiso 1 1 calc R . . . . C2 C 0.5545(7) 0.4233(7) 0.6431(4) 0.0401(17) Uani 1 1 d . . . . . H2 H 0.5349 0.4148 0.6892 0.048 Uiso 1 1 calc R . . . . C3 C 0.4846(6) 0.3738(7) 0.5925(5) 0.0406(17) Uani 1 1 d . . . . . H3 H 0.4169 0.3300 0.6037 0.049 Uiso 1 1 calc R . . . . C4 C 0.5162(6) 0.3897(6) 0.5230(4) 0.0362(16) Uani 1 1 d . . . . . H4 H 0.4701 0.3571 0.4874 0.043 Uiso 1 1 calc R . . . . C5 C 0.6182(6) 0.4556(6) 0.5091(4) 0.0331(15) Uani 1 1 d . . . . . C6 C 0.9043(8) 0.4542(9) 0.4574(6) 0.056(3) Uani 1 1 d . . . . . H6 H 0.9553 0.4796 0.4907 0.068 Uiso 1 1 calc R . . . . C7 C 0.9079(8) 0.3920(9) 0.4065(6) 0.055(3) Uani 1 1 d . . . . . H7 H 0.9612 0.3785 0.4049 0.067 Uiso 1 1 calc R . . . . C8 C 0.8317(8) 0.3509(9) 0.3586(5) 0.052(2) Uani 1 1 d . . . . . H8 H 0.8311 0.3075 0.3246 0.062 Uiso 1 1 calc R . . . . C9 C 0.7549(7) 0.3753(9) 0.3619(5) 0.046(2) Uani 1 1 d . . . . . H9 H 0.7025 0.3490 0.3297 0.055 Uiso 1 1 calc R . . . . C10 C 0.7581(7) 0.4393(7) 0.4137(4) 0.0387(17) Uani 1 1 d . . . . . C11 C 0.8676(6) 0.7688(8) 0.4483(4) 0.0414(17) Uani 1 1 d . . . . . H11 H 0.9216 0.8055 0.4783 0.050 Uiso 1 1 calc R . . . . C12 C 0.8481(8) 0.8222(8) 0.3981(5) 0.049(2) Uani 1 1 d . . . . . H12 H 0.8886 0.8922 0.3938 0.058 Uiso 1 1 calc R . . . . C13 C 0.7654(8) 0.7667(9) 0.3545(5) 0.050(2) Uani 1 1 d . . . . . H13 H 0.7478 0.7996 0.3215 0.060 Uiso 1 1 calc R . . . . C14 C 0.7102(8) 0.6629(8) 0.3610(5) 0.047(2) Uani 1 1 d . . . . . H14 H 0.6565 0.6247 0.3311 0.056 Uiso 1 1 calc R . . . . C15 C 0.7351(7) 0.6155(7) 0.4124(4) 0.0358(15) Uani 1 1 d . . . . . C16 C 0.9215(6) 0.5879(7) 0.6133(4) 0.0402(18) Uani 1 1 d . . . . . C17 C 0.9630(13) 0.6812(15) 0.5984(9) 0.037(3) Uani 0.5 1 d . . P A -1 C17A C 0.9822(12) 0.6517(13) 0.5707(8) 0.029(3) Uani 0.5 1 d . . P A 1 C18 C 1.0414(17) 0.7915(19) 0.6000(13) 0.065(3) Uani 0.5 1 d D . P A -1 C18A C 1.0752(17) 0.7227(18) 0.5366(14) 0.065(3) Uani 0.5 1 d D . P A 1 C19 C 1.053(2) 0.8390(19) 0.6653(17) 0.080(8) Uani 0.5 1 d D . P A -1 H19 H 1.0101 0.8024 0.7015 0.096 Uiso 0.5 1 calc R . P A -1 C19A C 1.106(3) 0.821(2) 0.5284(19) 0.065(3) Uani 0.5 1 d . . P A 1 H19A H 1.0665 0.8461 0.5477 0.078 Uiso 0.5 1 calc R . P A 1 C20 C 1.1280(17) 0.9398(16) 0.6755(15) 0.065(3) Uani 0.5 1 d D . P A -1 H20 H 1.1342 0.9744 0.7165 0.078 Uiso 0.5 1 calc R . P A -1 C20A C 1.1924(16) 0.8881(19) 0.4928(13) 0.067(7) Uani 0.5 1 d D . P A 1 H20A H 1.2115 0.9562 0.4888 0.080 Uiso 0.5 1 calc R . P A 1 C21 C 1.1954(18) 0.9864(18) 0.6174(12) 0.065(3) Uani 0.5 1 d D . P A -1 H21 H 1.2528 1.0501 0.6227 0.078 Uiso 0.5 1 calc R . P A -1 C21A C 1.2503(15) 0.8506(17) 0.4630(10) 0.059(6) Uani 0.5 1 d D . P A 1 H21A H 1.3079 0.8953 0.4382 0.071 Uiso 0.5 1 calc R . P A 1 C22 C 1.1762(18) 0.9381(18) 0.5539(13) 0.065(3) Uani 0.5 1 d D . P A -1 H22 H 1.2156 0.9755 0.5166 0.078 Uiso 0.5 1 calc R . P A -1 C22A C 1.2255(15) 0.7432(15) 0.4688(10) 0.057(5) Uani 0.5 1 d D . P A 1 H22A H 1.2652 0.7188 0.4497 0.069 Uiso 0.5 1 calc R . P A 1 C23 C 1.103(2) 0.839(2) 0.5422(17) 0.065(3) Uani 0.5 1 d D . P A -1 H23 H 1.0949 0.8059 0.5002 0.078 Uiso 0.5 1 calc R . P A -1 C23A C 1.1372(14) 0.6834(14) 0.5053(11) 0.047(4) Uani 0.5 1 d D . P A 1 H23A H 1.1157 0.6148 0.5104 0.056 Uiso 0.5 1 calc R . P A 1 F004 F 1.2753(7) 1.8603(5) 0.7933(3) 0.072(2) Uani 1 1 d . . . . . F005 F 1.1965(5) 1.8275(5) 0.8970(4) 0.0624(16) Uani 1 1 d . . . . . F006 F 1.3116(5) 1.7774(5) 0.8769(4) 0.0629(16) Uani 1 1 d . . . . . F007 F 1.3629(6) 1.9435(5) 0.8893(3) 0.085(3) Uani 1 1 d . . . . . B00P B 1.2872(10) 1.8521(8) 0.8629(5) 0.048(3) Uani 1 1 d . . . . . N4 N 0.978(4) 0.964(2) 0.837(2) 0.129(19) Uani 0.5 1 d D . P B -2 C24 C 0.992(2) 0.9089(17) 0.8173(16) 0.095(17) Uani 0.5 1 d DG . P B -2 C25 C 0.994(2) 0.8141(18) 0.8013(18) 0.090(11) Uani 0.5 1 d DG . P B -2 H25A H 1.0282 0.7741 0.8270 0.061 Uiso 0.5 1 d G . P B -2 H25B H 1.0134 0.8322 0.7472 0.04(5) Uiso 0.5 1 d G . P B -2 H25C H 0.9213 0.7426 0.7989 0.06(7) Uiso 0.5 1 d G . P B -2 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 0.03199(17) 0.03442(18) 0.02201(16) 0.00474(11) 0.00033(10) 0.01335(12) Cu1 0.0328(6) 0.0437(6) 0.0226(5) 0.0030(4) -0.0031(4) 0.0188(5) P1 0.0325(9) 0.0409(10) 0.0237(8) -0.0030(7) -0.0063(7) 0.0196(8) N1 0.035(3) 0.047(4) 0.022(3) 0.000(2) -0.003(3) 0.020(3) N2 0.038(4) 0.050(4) 0.042(4) -0.002(3) -0.008(3) 0.024(3) N3 0.039(4) 0.041(4) 0.026(3) 0.003(3) -0.005(3) 0.018(3) C1 0.040(4) 0.046(4) 0.024(4) 0.002(3) 0.003(3) 0.020(3) C2 0.043(4) 0.051(4) 0.029(4) 0.001(3) 0.003(3) 0.025(4) C3 0.031(4) 0.046(5) 0.044(4) 0.002(4) 0.002(3) 0.019(4) C4 0.036(4) 0.040(4) 0.037(4) -0.006(3) -0.007(3) 0.023(3) C5 0.034(4) 0.040(4) 0.029(4) 0.001(3) 0.000(3) 0.022(3) C6 0.044(5) 0.062(6) 0.071(7) -0.005(5) -0.013(5) 0.032(5) C7 0.041(5) 0.070(7) 0.065(6) -0.003(5) -0.004(4) 0.035(5) C8 0.045(5) 0.070(6) 0.050(5) -0.002(5) 0.012(4) 0.035(5) C9 0.044(5) 0.066(6) 0.038(4) -0.005(4) -0.003(4) 0.035(4) C10 0.039(4) 0.045(4) 0.035(4) 0.005(3) 0.000(3) 0.024(4) C11 0.040(4) 0.046(5) 0.032(4) 0.002(4) -0.008(3) 0.017(4) C12 0.051(5) 0.047(5) 0.042(5) 0.005(4) -0.007(4) 0.020(4) C13 0.053(5) 0.058(5) 0.040(5) 0.012(4) -0.010(4) 0.028(4) C14 0.049(5) 0.057(5) 0.033(4) 0.009(3) -0.011(3) 0.026(4) C15 0.038(4) 0.046(4) 0.025(3) 0.003(3) -0.005(3) 0.022(3) C16 0.033(4) 0.044(4) 0.030(4) 0.012(3) -0.009(3) 0.009(3) C17 0.030(8) 0.045(9) 0.025(8) -0.007(7) -0.011(6) 0.011(7) C17A 0.035(8) 0.039(8) 0.013(6) -0.002(6) -0.012(6) 0.019(7) C18 0.048(4) 0.053(5) 0.081(7) 0.016(4) -0.012(4) 0.015(4) C18A 0.048(4) 0.053(5) 0.081(7) 0.016(4) -0.012(4) 0.015(4) C19 0.082(17) 0.074(16) 0.09(2) -0.041(15) -0.047(16) 0.046(14) C19A 0.048(4) 0.053(5) 0.081(7) 0.016(4) -0.012(4) 0.015(4) C20 0.048(4) 0.053(5) 0.081(7) 0.016(4) -0.012(4) 0.015(4) C20A 0.047(11) 0.061(13) 0.071(15) 0.025(11) -0.021(11) 0.011(10) C21 0.048(4) 0.053(5) 0.081(7) 0.016(4) -0.012(4) 0.015(4) C21A 0.032(9) 0.078(14) 0.043(10) 0.010(10) -0.002(7) 0.011(10) C22 0.048(4) 0.053(5) 0.081(7) 0.016(4) -0.012(4) 0.015(4) C22A 0.041(9) 0.060(12) 0.042(10) -0.008(8) -0.012(8) 0.003(9) C23 0.048(4) 0.053(5) 0.081(7) 0.016(4) -0.012(4) 0.015(4) C23A 0.037(8) 0.037(9) 0.055(11) 0.012(8) -0.003(7) 0.009(7) F004 0.120(6) 0.054(3) 0.027(2) 0.000(2) 0.003(3) 0.033(4) F005 0.066(4) 0.054(4) 0.055(4) -0.006(3) 0.015(3) 0.021(3) F006 0.054(3) 0.063(4) 0.061(4) -0.001(3) -0.012(3) 0.021(3) F007 0.091(5) 0.052(4) 0.047(3) -0.015(3) 0.023(3) -0.012(4) B00P 0.068(7) 0.033(5) 0.027(4) -0.002(3) 0.009(4) 0.013(4) N4 0.15(5) 0.15(4) 0.16(3) 0.06(4) 0.07(3) 0.13(4) C24 0.13(3) 0.056(18) 0.11(4) 0.011(16) 0.06(3) 0.06(2) C25 0.056(14) 0.077(19) 0.14(3) -0.017(19) -0.019(19) 0.035(14) 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' B B 0.0090 0.0039 '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' F F 0.0727 0.0534 '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' 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 C16 Au1 P1 176.5(2) . 3_665 ? N1 Cu1 N2 92.0(3) . . ? N1 Cu1 C17 128.1(6) . . ? N3 Cu1 N1 95.0(3) . . ? N3 Cu1 N2 92.4(3) . . ? N3 Cu1 C17 115.9(6) . . ? C16 Cu1 N1 107.1(3) . . ? C16 Cu1 N2 104.6(4) . . ? C16 Cu1 N3 151.4(3) . . ? C16 Cu1 C17 35.6(6) . . ? C16 Cu1 C17A 36.2(5) . . ? C17 Cu1 N2 124.7(7) . . ? C17A Cu1 N1 142.9(5) . . ? C17A Cu1 N2 101.6(6) . . ? C17A Cu1 N3 118.4(5) . . ? C17A Cu1 C17 23.4(6) . . ? C5 P1 Au1 112.6(3) . 2_654 ? C5 P1 C15 103.5(4) . . ? C10 P1 Au1 115.4(3) . 2_654 ? C10 P1 C5 106.2(4) . . ? C10 P1 C15 103.4(4) . . ? C15 P1 Au1 114.5(2) . 2_654 ? C1 N1 Cu1 121.6(6) . . ? C1 N1 C5 118.1(7) . . ? C5 N1 Cu1 120.2(5) . . ? C6 N2 Cu1 123.4(7) . . ? C6 N2 C10 116.1(9) . . ? C10 N2 Cu1 120.2(6) . . ? C11 N3 Cu1 123.9(6) . . ? C11 N3 C15 117.7(7) . . ? C15 N3 Cu1 118.4(6) . . ? N1 C1 H1 118.9 . . ? N1 C1 C2 122.2(8) . . ? C2 C1 H1 118.9 . . ? C1 C2 H2 120.4 . . ? C3 C2 C1 119.2(8) . . ? C3 C2 H2 120.4 . . ? C2 C3 H3 120.4 . . ? C2 C3 C4 119.1(8) . . ? C4 C3 H3 120.4 . . ? C3 C4 H4 120.9 . . ? C5 C4 C3 118.1(7) . . ? C5 C4 H4 120.9 . . ? N1 C5 P1 117.6(6) . . ? N1 C5 C4 123.3(7) . . ? C4 C5 P1 119.1(6) . . ? N2 C6 H6 117.9 . . ? N2 C6 C7 124.2(10) . . ? C7 C6 H6 117.9 . . ? C6 C7 H7 120.7 . . ? C8 C7 C6 118.7(9) . . ? C8 C7 H7 120.7 . . ? C7 C8 H8 120.6 . . ? C7 C8 C9 118.7(10) . . ? C9 C8 H8 120.6 . . ? C8 C9 H9 120.6 . . ? C10 C9 C8 118.8(9) . . ? C10 C9 H9 120.6 . . ? N2 C10 P1 115.6(7) . . ? N2 C10 C9 123.4(8) . . ? C9 C10 P1 121.0(7) . . ? N3 C11 H11 117.9 . . ? N3 C11 C12 124.3(8) . . ? C12 C11 H11 117.9 . . ? C11 C12 H12 121.3 . . ? C11 C12 C13 117.5(9) . . ? C13 C12 H12 121.3 . . ? C12 C13 H13 120.4 . . ? C14 C13 C12 119.2(8) . . ? C14 C13 H13 120.4 . . ? C13 C14 H14 120.2 . . ? C13 C14 C15 119.5(8) . . ? C15 C14 H14 120.2 . . ? N3 C15 P1 119.3(6) . . ? N3 C15 C14 121.8(8) . . ? C14 C15 P1 118.9(7) . . ? Au1 C16 Cu1 121.9(4) . . ? C17 C16 Au1 155.6(11) . . ? C17 C16 Cu1 75.8(8) . . ? C17A C16 Au1 155.7(11) . . ? C17A C16 Cu1 72.1(7) . . ? C17A C16 C17 38.9(10) . . ? C16 C17 Cu1 68.6(8) . . ? C16 C17 C18 157.6(16) . . ? C16 C17 C18A 112.0(17) . . ? C17A C17 Cu1 73.0(15) . . ? C17A C17 C16 70.1(19) . . ? C17A C17 C18 108(2) . . ? C17A C17 C18A 44.4(17) . . ? C18 C17 Cu1 133.3(14) . . ? C18 C17 C18A 64.1(15) . . ? C18A C17 Cu1 101.3(11) . . ? C16 C17A Cu1 71.7(8) . . ? C16 C17A C18 114.4(15) . . ? C16 C17A C18A 161.2(15) . . ? C17 C17A Cu1 83.6(16) . . ? C17 C17A C16 71.0(18) . . ? C17 C17A C18 47.2(17) . . ? C17 C17A C18A 111(2) . . ? C18 C17A Cu1 113.7(11) . . ? C18A C17A Cu1 126.7(13) . . ? C18A C17A C18 64.4(14) . . ? C17 C18 C17A 24.3(10) . . ? C17 C18 C18A 69.0(16) . . ? C17 C18 C19A 109(2) . . ? C18A C18 C17A 44.7(11) . . ? C19 C18 C17 115(2) . . ? C19 C18 C17A 133.7(19) . . ? C19 C18 C18A 152(2) . . ? C19 C18 C19A 135(2) . . ? C19A C18 C17A 86.5(18) . . ? C19A C18 C18A 44.8(16) . . ? C23 C18 C17 121(3) . . ? C23 C18 C17A 99(2) . . ? C23 C18 C18A 57.0(18) . . ? C23 C18 C19 125(3) . . ? C23 C18 C19A 12(2) . . ? C17A C18A C17 24.1(9) . . ? C17A C18A C18 70.9(15) . . ? C17A C18A C23 114.5(19) . . ? C17A C18A C23A 118.1(19) . . ? C18 C18A C17 46.8(11) . . ? C19A C18A C17 101(2) . . ? C19A C18A C17A 124(3) . . ? C19A C18A C18 59(2) . . ? C19A C18A C23 12(2) . . ? C19A C18A C23A 118(3) . . ? C23 C18A C17 91.2(15) . . ? C23 C18A C18 47.5(11) . . ? C23A C18A C17 140.1(18) . . ? C23A C18A C18 156.7(19) . . ? C23A C18A C23 127.3(19) . . ? C18 C19 H19 119.6 . . ? C20 C19 C18 121(3) . . ? C20 C19 H19 119.6 . . ? C18 C19A H19A 49.5 . . ? C18 C19A C22 91(2) . . ? C18A C19A C18 76(2) . . ? C18A C19A H19A 118.2 . . ? C18A C19A C20A 124(3) . . ? C18A C19A C22 149(3) . . ? C20A C19A C18 148(3) . . ? C20A C19A H19A 118.2 . . ? C20A C19A C22 58.9(19) . . ? C22 C19A H19A 68.9 . . ? C19 C20 H20 122.6 . . ? C19 C20 C21 115(3) . . ? C21 C20 H20 122.6 . . ? C19A C20A H20A 120.9 . . ? C19A C20A C21A 118(3) . . ? C19A C20A C22 69(2) . . ? C19A C20A C23 15(2) . . ? C21A C20A H20A 120.9 . . ? C21A C20A C22 147(2) . . ? C21A C20A C23 131(2) . . ? C22 C20A H20A 62.4 . . ? C22 C20A C23 54.4(19) . . ? C23 C20A H20A 107.9 . . ? C20 C21 H21 119.3 . . ? C22 C21 C20 121(2) . . ? C22 C21 H21 119.3 . . ? C20A C21A H21A 118.2 . . ? C20A C21A C22A 123.7(19) . . ? C22A C21A H21A 118.2 . . ? C19A C22 H22 107.6 . . ? C20A C22 C19A 52.3(18) . . ? C20A C22 H22 58.3 . . ? C21 C22 C19A 134(2) . . ? C21 C22 C20A 158(2) . . ? C21 C22 H22 117.7 . . ? C23 C22 C19A 12(2) . . ? C23 C22 C20A 63.8(16) . . ? C23 C22 C21 125(2) . . ? C23 C22 H22 117.7 . . ? C21A C22A H22A 123.5 . . ? C23A C22A C21A 113(2) . . ? C23A C22A H22A 123.5 . . ? C18 C23 C18A 76(2) . . ? C18 C23 C20A 163(3) . . ? C18 C23 H23 123.3 . . ? C18A C23 H23 57.2 . . ? C20A C23 C18A 100(2) . . ? C20A C23 H23 63.8 . . ? C22 C23 C18 113(3) . . ? C22 C23 C18A 148(3) . . ? C22 C23 C20A 61.8(19) . . ? C22 C23 H23 123.3 . . ? C18A C23A H23A 118.3 . . ? C22A C23A C18A 123.4(18) . . ? C22A C23A H23A 118.3 . . ? F004 B00P F005 109.4(11) . . ? F004 B00P F006 111.6(8) . . ? F004 B00P F007 110.7(8) . . ? F006 B00P F005 108.6(8) . . ? F007 B00P F005 107.9(8) . . ? F007 B00P F006 108.6(11) . . ? N4 C24 C25 166.3 . . ? C24 C25 H25A 133.2 . . ? C24 C25 H25B 95.2 . . ? C24 C25 H25C 118.2 . . ? H25A C25 H25B 115.6 . . ? H25A C25 H25C 89.6 . . ? H25B C25 H25C 102.9 . . ? 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 Au1 P1 2.2622(18) 3_665 ? Au1 C16 2.005(8) . ? Cu1 N1 2.066(7) . ? Cu1 N2 2.153(8) . ? Cu1 N3 2.033(7) . ? Cu1 C16 2.023(8) . ? Cu1 C17 2.107(16) . ? Cu1 C17A 2.028(14) . ? P1 Au1 2.2623(18) 2_654 ? P1 C5 1.827(8) . ? P1 C10 1.825(9) . ? P1 C15 1.834(9) . ? N1 C1 1.342(10) . ? N1 C5 1.343(10) . ? N2 C6 1.340(13) . ? N2 C10 1.351(12) . ? N3 C11 1.325(12) . ? N3 C15 1.361(11) . ? C1 H1 0.9300 . ? C1 C2 1.414(12) . ? C2 H2 0.9300 . ? C2 C3 1.363(13) . ? C3 H3 0.9300 . ? C3 C4 1.409(13) . ? C4 H4 0.9300 . ? C4 C5 1.390(12) . ? C6 H6 0.9300 . ? C6 C7 1.387(17) . ? C7 H7 0.9300 . ? C7 C8 1.368(16) . ? C8 H8 0.9300 . ? C8 C9 1.393(13) . ? C9 H9 0.9300 . ? C9 C10 1.382(13) . ? C11 H11 0.9300 . ? C11 C12 1.391(13) . ? C12 H12 0.9300 . ? C12 C13 1.395(14) . ? C13 H13 0.9300 . ? C13 C14 1.374(15) . ? C14 H14 0.9300 . ? C14 C15 1.389(11) . ? C16 C17 1.27(2) . ? C16 C17A 1.258(19) . ? C17 C17A 0.84(2) . ? C17 C18 1.50(3) . ? C17 C18A 1.92(3) . ? C17A C18 1.94(3) . ? C17A C18A 1.44(3) . ? C18 C18A 1.85(4) . ? C18 C19 1.42(4) . ? C18 C19A 1.63(5) . ? C18 C23 1.40(3) . ? C18A C19A 1.34(4) . ? C18A C23 1.60(4) . ? C18A C23A 1.48(3) . ? C19 H19 0.9300 . ? C19 C20 1.39(3) . ? C19A H19A 0.9300 . ? C19A C20A 1.38(4) . ? C19A C22 1.63(4) . ? C20 H20 0.9300 . ? C20 C21 1.45(4) . ? C20A H20A 0.9300 . ? C20A C21A 1.39(4) . ? C20A C22 1.49(4) . ? C20A C23 1.52(3) . ? C21 H21 0.9300 . ? C21 C22 1.39(3) . ? C21A H21A 0.9300 . ? C21A C22A 1.49(3) . ? C22 H22 0.9300 . ? C22 C23 1.38(4) . ? C22A H22A 0.9300 . ? C22A C23A 1.38(3) . ? C23 H23 0.9300 . ? C23A H23A 0.9300 . ? F004 B00P 1.372(12) . ? F005 B00P 1.402(14) . ? F006 B00P 1.390(15) . ? F007 B00P 1.385(13) . ? N4 C24 1.0318 . ? C24 C25 1.4868 . ? C25 H25A 1.1010 . ? C25 H25B 1.0856 . ? C25 H25C 1.0969 . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Au1 P1 C5 N1 -175.4(5) 2_654 . . . ? Au1 P1 C5 C4 6.1(7) 2_654 . . . ? Au1 P1 C10 N2 -176.2(6) 2_654 . . . ? Au1 P1 C10 C9 5.3(9) 2_654 . . . ? Au1 P1 C15 N3 179.7(6) 2_654 . . . ? Au1 P1 C15 C14 -2.3(8) 2_654 . . . ? Au1 C16 C17 Cu1 -140(2) . . . . ? Au1 C16 C17 C17A 141(2) . . . . ? Au1 C16 C17 C18 51(7) . . . . ? Au1 C16 C17 C18A 127(2) . . . . ? Au1 C16 C17A Cu1 129(2) . . . . ? Au1 C16 C17A C17 -141(2) . . . . ? Au1 C16 C17A C18 -122(2) . . . . ? Au1 C16 C17A C18A -40(8) . . . . ? Cu1 N1 C1 C2 -177.1(7) . . . . ? Cu1 N1 C5 P1 -2.4(9) . . . . ? Cu1 N1 C5 C4 176.0(6) . . . . ? Cu1 N2 C6 C7 -171.2(9) . . . . ? Cu1 N2 C10 P1 -5.8(9) . . . . ? Cu1 N2 C10 C9 172.6(7) . . . . ? Cu1 N3 C11 C12 -176.9(8) . . . . ? Cu1 N3 C15 P1 -5.2(9) . . . . ? Cu1 N3 C15 C14 176.9(7) . . . . ? Cu1 C16 C17 C17A -79.0(13) . . . . ? Cu1 C16 C17 C18 -169(6) . . . . ? Cu1 C16 C17 C18A -93.9(12) . . . . ? Cu1 C16 C17A C17 89.4(14) . . . . ? Cu1 C16 C17A C18 108.3(12) . . . . ? Cu1 C16 C17A C18A -170(6) . . . . ? Cu1 C17 C17A C16 -72.8(6) . . . . ? Cu1 C17 C17A C18 130.9(15) . . . . ? Cu1 C17 C17A C18A 127.1(15) . . . . ? Cu1 C17 C18 C17A -84(2) . . . . ? Cu1 C17 C18 C18A -81(2) . . . . ? Cu1 C17 C18 C19 130(2) . . . . ? Cu1 C17 C18 C19A -60(3) . . . . ? Cu1 C17 C18 C23 -56(4) . . . . ? Cu1 C17A C18A C17 98(2) . . . . ? Cu1 C17A C18A C18 101.4(17) . . . . ? Cu1 C17A C18A C19A 74(3) . . . . ? Cu1 C17A C18A C23 82(3) . . . . ? Cu1 C17A C18A C23A -102(2) . . . . ? N1 C1 C2 C3 1.2(14) . . . . ? N2 C6 C7 C8 -2.3(19) . . . . ? N3 C11 C12 C13 1.7(16) . . . . ? C1 N1 C5 P1 -179.6(6) . . . . ? C1 N1 C5 C4 -1.2(13) . . . . ? C1 C2 C3 C4 -1.3(14) . . . . ? C2 C3 C4 C5 0.2(13) . . . . ? C3 C4 C5 P1 179.4(7) . . . . ? C3 C4 C5 N1 1.1(13) . . . . ? C5 P1 C10 N2 -50.6(8) . . . . ? C5 P1 C10 C9 130.9(8) . . . . ? C5 P1 C15 N3 56.8(8) . . . . ? C5 P1 C15 C14 -125.3(8) . . . . ? C5 N1 C1 C2 0.1(13) . . . . ? C6 N2 C10 P1 -179.0(8) . . . . ? C6 N2 C10 C9 -0.6(14) . . . . ? C6 C7 C8 C9 1.7(18) . . . . ? C7 C8 C9 C10 -0.6(16) . . . . ? C8 C9 C10 P1 178.4(8) . . . . ? C8 C9 C10 N2 0.1(15) . . . . ? C10 P1 C5 N1 57.3(7) . . . . ? C10 P1 C5 C4 -121.1(7) . . . . ? C10 P1 C15 N3 -53.9(8) . . . . ? C10 P1 C15 C14 124.1(8) . . . . ? C10 N2 C6 C7 1.7(16) . . . . ? C11 N3 C15 P1 178.2(6) . . . . ? C11 N3 C15 C14 0.3(13) . . . . ? C11 C12 C13 C14 -2.7(16) . . . . ? C12 C13 C14 C15 2.5(16) . . . . ? C13 C14 C15 P1 -179.3(8) . . . . ? C13 C14 C15 N3 -1.3(15) . . . . ? C15 P1 C5 N1 -51.2(7) . . . . ? C15 P1 C5 C4 130.3(7) . . . . ? C15 P1 C10 N2 58.0(7) . . . . ? C15 P1 C10 C9 -120.5(8) . . . . ? C15 N3 C11 C12 -0.5(14) . . . . ? C16 C17 C17A Cu1 72.8(6) . . . . ? C16 C17 C17A C18 -156.3(17) . . . . ? C16 C17 C17A C18A -160.1(16) . . . . ? C16 C17 C18 C17A 82(6) . . . . ? C16 C17 C18 C18A 85(6) . . . . ? C16 C17 C18 C19 -64(6) . . . . ? C16 C17 C18 C19A 106(6) . . . . ? C16 C17 C18 C23 110(6) . . . . ? C16 C17A C18A C17 -94(6) . . . . ? C16 C17A C18A C18 -91(6) . . . . ? C16 C17A C18A C19A -118(6) . . . . ? C16 C17A C18A C23 -110(6) . . . . ? C16 C17A C18A C23A 66(7) . . . . ? C17 C16 C17A Cu1 -89.4(14) . . . . ? C17 C16 C17A C18 18.9(14) . . . . ? C17 C16 C17A C18A 101(6) . . . . ? C17 C17A C18A C18 3.1(19) . . . . ? C17 C17A C18A C19A -24(4) . . . . ? C17 C17A C18A C23 -16(3) . . . . ? C17 C17A C18A C23A 160(2) . . . . ? C17 C18 C18A C17A -1.8(11) . . . . ? C17 C18 C18A C19A 152(3) . . . . ? C17 C18 C18A C23 154(2) . . . . ? C17 C18 C18A C23A -119(5) . . . . ? C17 C18 C19 C20 176(2) . . . . ? C17 C18 C19A C18A -28(2) . . . . ? C17 C18 C19A C20A -161(5) . . . . ? C17 C18 C19A C22 -179.2(19) . . . . ? C17 C18 C23 C18A -28(3) . . . . ? C17 C18 C23 C20A -106(10) . . . . ? C17 C18 C23 C22 -175(2) . . . . ? C17 C18A C19A C18 20.6(18) . . . . ? C17 C18A C19A C20A 173(3) . . . . ? C17 C18A C19A C22 89(6) . . . . ? C17 C18A C23 C18 18.5(18) . . . . ? C17 C18A C23 C20A -178(2) . . . . ? C17 C18A C23 C22 129(4) . . . . ? C17 C18A C23A C22A -170(2) . . . . ? C17A C16 C17 Cu1 79.0(13) . . . . ? C17A C16 C17 C18 -90(6) . . . . ? C17A C16 C17 C18A -14.9(13) . . . . ? C17A C17 C18 C18A 3.0(19) . . . . ? C17A C17 C18 C19 -147(2) . . . . ? C17A C17 C18 C19A 24(3) . . . . ? C17A C17 C18 C23 28(3) . . . . ? C17A C18 C18A C17 1.8(11) . . . . ? C17A C18 C18A C19A 154(3) . . . . ? C17A C18 C18A C23 156(2) . . . . ? C17A C18 C18A C23A -117(5) . . . . ? C17A C18 C19 C20 157(2) . . . . ? C17A C18 C19A C18A -18.3(18) . . . . ? C17A C18 C19A C20A -152(6) . . . . ? C17A C18 C19A C22 -169.7(19) . . . . ? C17A C18 C23 C18A -16.9(17) . . . . ? C17A C18 C23 C20A -95(11) . . . . ? C17A C18 C23 C22 -164(3) . . . . ? C17A C18A C19A C18 30(3) . . . . ? C17A C18A C19A C20A -177(3) . . . . ? C17A C18A C19A C22 99(6) . . . . ? C17A C18A C23 C18 25(3) . . . . ? C17A C18A C23 C20A -172(2) . . . . ? C17A C18A C23 C22 136(4) . . . . ? C17A C18A C23A C22A 177.2(19) . . . . ? C18 C17 C17A Cu1 -130.9(15) . . . . ? C18 C17 C17A C16 156.3(17) . . . . ? C18 C17 C17A C18A -4(2) . . . . ? C18 C17A C18A C17 -3.1(19) . . . . ? C18 C17A C18A C19A -27(3) . . . . ? C18 C17A C18A C23 -19(2) . . . . ? C18 C17A C18A C23A 156(2) . . . . ? C18 C18A C19A C20A 153(4) . . . . ? C18 C18A C19A C22 69(6) . . . . ? C18 C18A C23 C20A 163(3) . . . . ? C18 C18A C23 C22 111(5) . . . . ? C18 C18A C23A C22A -75(5) . . . . ? C18 C19 C20 C21 -5(4) . . . . ? C18 C19A C20A C21A 123(6) . . . . ? C18 C19A C20A C22 -21(6) . . . . ? C18 C19A C20A C23 -28(8) . . . . ? C18 C19A C22 C20A 169(3) . . . . ? C18 C19A C22 C21 17(4) . . . . ? C18 C19A C22 C23 -21(13) . . . . ? C18A C17 C17A Cu1 -127.1(15) . . . . ? C18A C17 C17A C16 160.1(16) . . . . ? C18A C17 C17A C18 4(2) . . . . ? C18A C17 C18 C17A -3.0(19) . . . . ? C18A C17 C18 C19 -149(2) . . . . ? C18A C17 C18 C19A 20.6(19) . . . . ? C18A C17 C18 C23 25(2) . . . . ? C18A C18 C19 C20 85(5) . . . . ? C18A C18 C19A C20A -134(7) . . . . ? C18A C18 C19A C22 -151(3) . . . . ? C18A C18 C23 C20A -78(11) . . . . ? C18A C18 C23 C22 -147(4) . . . . ? C18A C19A C20A C21A 1(5) . . . . ? C18A C19A C20A C22 -143(4) . . . . ? C18A C19A C20A C23 -150(14) . . . . ? C18A C19A C22 C20A 104(7) . . . . ? C18A C19A C22 C21 -48(8) . . . . ? C18A C19A C22 C23 -86(14) . . . . ? C19 C18 C18A C17 103(4) . . . . ? C19 C18 C18A C17A 101(4) . . . . ? C19 C18 C18A C19A -105(5) . . . . ? C19 C18 C18A C23 -103(5) . . . . ? C19 C18 C18A C23A -16(8) . . . . ? C19 C18 C19A C18A 139(3) . . . . ? C19 C18 C19A C20A 6(8) . . . . ? C19 C18 C19A C22 -12(4) . . . . ? C19 C18 C23 C18A 146(3) . . . . ? C19 C18 C23 C20A 68(12) . . . . ? C19 C18 C23 C22 -1(5) . . . . ? C19 C20 C21 C22 9(3) . . . . ? C19A C18 C18A C17 -152(3) . . . . ? C19A C18 C18A C17A -154(3) . . . . ? C19A C18 C18A C23 2(4) . . . . ? C19A C18 C18A C23A 89(5) . . . . ? C19A C18 C19 C20 9(5) . . . . ? C19A C18 C23 C18A -8(12) . . . . ? C19A C18 C23 C20A -86(16) . . . . ? C19A C18 C23 C22 -155(15) . . . . ? C19A C18A C23 C18 170(15) . . . . ? C19A C18A C23 C20A -27(13) . . . . ? C19A C18A C23 C22 -79(13) . . . . ? C19A C18A C23A C22A 1(4) . . . . ? C19A C20A C21A C22A -1(4) . . . . ? C19A C20A C22 C21 116(6) . . . . ? C19A C20A C22 C23 -2(3) . . . . ? C19A C20A C23 C18 95(16) . . . . ? C19A C20A C23 C18A 20(10) . . . . ? C19A C20A C23 C22 172(13) . . . . ? C19A C22 C23 C18 153(16) . . . . ? C19A C22 C23 C18A 54(12) . . . . ? C19A C22 C23 C20A -9(13) . . . . ? C20 C21 C22 C19A -19(4) . . . . ? C20 C21 C22 C20A -117(6) . . . . ? C20 C21 C22 C23 -10(4) . . . . ? C20A C19A C22 C21 -152(3) . . . . ? C20A C19A C22 C23 170(15) . . . . ? C20A C21A C22A C23A 2(3) . . . . ? C20A C22 C23 C18 162(3) . . . . ? C20A C22 C23 C18A 62(4) . . . . ? C21 C22 C23 C18 6(5) . . . . ? C21 C22 C23 C18A -94(5) . . . . ? C21 C22 C23 C20A -157(3) . . . . ? C21A C20A C22 C19A -110(4) . . . . ? C21A C20A C22 C21 7(9) . . . . ? C21A C20A C22 C23 -112(4) . . . . ? C21A C20A C23 C18 61(12) . . . . ? C21A C20A C23 C18A -13(4) . . . . ? C21A C20A C23 C22 138(3) . . . . ? C21A C22A C23A C18A -1(3) . . . . ? C22 C19A C20A C21A 144(2) . . . . ? C22 C19A C20A C23 -7(11) . . . . ? C22 C20A C21A C22A 93(4) . . . . ? C22 C20A C23 C18 -77(11) . . . . ? C22 C20A C23 C18A -151(3) . . . . ? C23 C18 C18A C17 -154(2) . . . . ? C23 C18 C18A C17A -156(2) . . . . ? C23 C18 C18A C19A -2(4) . . . . ? C23 C18 C18A C23A 87(5) . . . . ? C23 C18 C19 C20 1(4) . . . . ? C23 C18 C19A C18A 171(14) . . . . ? C23 C18 C19A C20A 37(10) . . . . ? C23 C18 C19A C22 19(12) . . . . ? C23 C18A C19A C18 -9(13) . . . . ? C23 C18A C19A C20A 144(16) . . . . ? C23 C18A C19A C22 60(13) . . . . ? C23 C18A C23A C22A -8(4) . . . . ? C23 C20A C21A C22A 8(4) . . . . ? C23 C20A C22 C19A 2(3) . . . . ? C23 C20A C22 C21 119(6) . . . . ? C23A C18A C19A C18 -153(2) . . . . ? C23A C18A C19A C20A -1(5) . . . . ? C23A C18A C19A C22 -85(7) . . . . ? C23A C18A C23 C18 -150(3) . . . . ? C23A C18A C23 C20A 13(4) . . . . ? C23A C18A C23 C22 -39(6) . . . . ?