#------------------------------------------------------------------------------ #$Date: 2017-04-20 05:33:01 +0300 (Thu, 20 Apr 2017) $ #$Revision: 195612 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042724.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_7042724 loop_ _publ_author_name 'Armstrong, David' 'Taullaj, Fioralba' 'Singh, Kamalpreet' 'Mirabi, Bijan' 'Lough, Alan' 'Fekl, Ulrich Werner' _publ_section_title ; Adamantyl Metal Complexes: New Routes to Adamantyl Anions and New Transmetallations ; _journal_name_full 'Dalton Trans.' _journal_paper_doi 10.1039/C7DT00428A _journal_year 2017 _chemical_formula_moiety 'C28 H30 Au P' _chemical_formula_sum 'C28 H30 Au P' _chemical_formula_weight 594.45 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2017-01-19 deposited with the CCDC. 2017-04-19 downloaded from the CCDC. ; _cell_angle_alpha 84.635(4) _cell_angle_beta 73.822(4) _cell_angle_gamma 78.439(4) _cell_formula_units_Z 2 _cell_length_a 10.1522(13) _cell_length_b 10.8738(14) _cell_length_c 10.8790(13) _cell_measurement_reflns_used 9926 _cell_measurement_temperature 147(2) _cell_measurement_theta_max 24.01 _cell_measurement_theta_min 2.59 _cell_volume 1129.1(2) _computing_cell_refinement APEX2 _computing_data_collection 'APEX2 (Bruker, 2014)' _computing_data_reduction 'SAINT (Bruker, 2014)' _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 147(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker Kappa APEX-DUO CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0606 _diffrn_reflns_av_unetI/netI 0.0438 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 37052 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.564 _diffrn_reflns_theta_min 1.913 _diffrn_source 'sealed tube with Bruker Triumph monochromator' _exptl_absorpt_coefficient_mu 6.598 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6723 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker, 2014)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.748 _exptl_crystal_description needle _exptl_crystal_F_000 584 _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.050 _refine_diff_density_max 0.777 _refine_diff_density_min -1.243 _refine_diff_density_rms 0.133 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 271 _refine_ls_number_reflns 5227 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.029 _refine_ls_R_factor_all 0.0382 _refine_ls_R_factor_gt 0.0248 _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^)+(0.0204P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0435 _refine_ls_wR_factor_ref 0.0466 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4428 _reflns_number_total 5227 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt00428a2.cif _cod_data_source_block d1651 _cod_database_code 7042724 _shelx_shelxl_version_number 2014/7 _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_min 0.558 _shelx_estimated_absorpt_t_max 0.734 _shelx_res_file ; d1651.res created by SHELXL-2014/7 TITL mo_d1651_0m in P-1 CELL 0.71073 10.1522 10.8738 10.8790 84.635 73.822 78.439 ZERR 2.00 0.0013 0.0014 0.0013 0.004 0.004 0.004 LATT 1 SFAC C H P AU UNIT 56 60 2 2 TEMP -126.150 SIZE 0.050 0.050 0.100 ACTA L.S. 4 FMAP 2 PLAN 20 HTAB BOND $H CONF WGHT 0.020400 FVAR 0.14312 AU1 4 0.291905 0.227237 0.483497 11.00000 0.01640 0.01792 = 0.01716 -0.00173 -0.00057 -0.00367 P1 3 0.118204 0.257105 0.672026 11.00000 0.01517 0.01606 = 0.01580 -0.00069 -0.00184 -0.00312 C1 1 0.180663 0.186552 0.808262 11.00000 0.01777 0.01407 = 0.01650 -0.00276 -0.00192 -0.00091 C2 1 0.319281 0.186645 0.802856 11.00000 0.02113 0.03575 = 0.02489 0.00115 -0.00383 -0.00667 AFIX 43 H2A 2 0.377776 0.219345 0.728058 11.00000 -1.20000 AFIX 0 C3 1 0.372641 0.139859 0.904731 11.00000 0.02103 0.04149 = 0.03157 -0.00403 -0.01278 -0.00005 AFIX 43 H3A 2 0.466690 0.142369 0.900963 11.00000 -1.20000 AFIX 0 C4 1 0.288599 0.089133 1.012704 11.00000 0.03418 0.02138 = 0.02274 -0.00312 -0.01213 0.00361 AFIX 43 H4A 2 0.325236 0.056256 1.082858 11.00000 -1.20000 AFIX 0 C5 1 0.151708 0.086361 1.018353 11.00000 0.03263 0.02005 = 0.01767 0.00091 -0.00388 -0.00885 AFIX 43 H5A 2 0.094474 0.050769 1.092034 11.00000 -1.20000 AFIX 0 C6 1 0.097726 0.135388 0.916765 11.00000 0.02144 0.01823 = 0.01718 -0.00163 -0.00252 -0.00430 AFIX 43 H6A 2 0.003197 0.133974 0.921413 11.00000 -1.20000 AFIX 0 C7 1 -0.037871 0.193926 0.681855 11.00000 0.02182 0.01820 = 0.00903 0.00195 -0.00466 -0.00435 C8 1 -0.022465 0.068521 0.653821 11.00000 0.02136 0.01797 = 0.01752 0.00318 -0.00483 -0.00088 AFIX 43 H8A 2 0.066672 0.015752 0.639544 11.00000 -1.20000 AFIX 0 C9 1 -0.137017 0.020184 0.646631 11.00000 0.03210 0.02067 = 0.02137 0.00112 -0.00839 -0.00989 AFIX 43 H9A 2 -0.125468 -0.065457 0.627613 11.00000 -1.20000 AFIX 0 C10 1 -0.266682 0.095280 0.666808 11.00000 0.02841 0.03162 = 0.02462 0.00326 -0.01012 -0.01672 AFIX 43 H10A 2 -0.344292 0.061832 0.661215 11.00000 -1.20000 AFIX 0 C11 1 -0.283661 0.219838 0.695307 11.00000 0.01808 0.02942 = 0.03736 -0.00123 -0.00596 -0.00454 AFIX 43 H11A 2 -0.373334 0.271711 0.709947 11.00000 -1.20000 AFIX 0 C12 1 -0.170239 0.269425 0.702621 11.00000 0.02138 0.01762 = 0.02845 -0.00399 -0.00597 -0.00383 AFIX 43 H12A 2 -0.182722 0.355124 0.721843 11.00000 -1.20000 AFIX 0 C13 1 0.053183 0.421281 0.711373 11.00000 0.01382 0.01652 = 0.01851 -0.00042 -0.00471 -0.00399 C14 1 -0.026603 0.456069 0.834999 11.00000 0.02240 0.01911 = 0.01780 0.00075 -0.00338 -0.00484 AFIX 43 H14A 2 -0.043526 0.393642 0.901734 11.00000 -1.20000 AFIX 0 C15 1 -0.080561 0.581479 0.859472 11.00000 0.02174 0.02439 = 0.01873 -0.00404 -0.00204 -0.00548 AFIX 43 H15A 2 -0.134701 0.605204 0.942966 11.00000 -1.20000 AFIX 0 C16 1 -0.055322 0.672703 0.761512 11.00000 0.02098 0.01640 = 0.02973 -0.00334 -0.01070 -0.00053 AFIX 43 H16A 2 -0.093512 0.758617 0.777954 11.00000 -1.20000 AFIX 0 C17 1 0.024881 0.638798 0.640756 11.00000 0.02517 0.01755 = 0.02284 0.00701 -0.01065 -0.00517 AFIX 43 H17A 2 0.042600 0.701664 0.574622 11.00000 -1.20000 AFIX 0 C18 1 0.079946 0.513545 0.615037 11.00000 0.02118 0.02108 = 0.01205 0.00105 -0.00592 -0.00405 AFIX 43 H18A 2 0.135824 0.490872 0.531772 11.00000 -1.20000 AFIX 0 C20 1 0.461608 0.202919 0.321116 11.00000 0.01693 0.01818 = 0.01900 -0.00622 -0.00054 -0.00553 AFIX 13 H20A 2 0.475448 0.115105 0.293255 11.00000 -1.20000 AFIX 0 C21 1 0.596683 0.219759 0.350861 11.00000 0.02051 0.02009 = 0.02289 0.00325 -0.00627 0.00043 AFIX 13 H21A 2 0.612806 0.161602 0.424187 11.00000 -1.20000 AFIX 0 C22 1 0.583869 0.355805 0.386024 11.00000 0.02606 0.03579 = 0.02734 -0.01046 -0.00512 -0.01095 AFIX 23 H22A 2 0.504539 0.376040 0.462576 11.00000 -1.20000 H22B 2 0.669975 0.365899 0.406761 11.00000 -1.20000 AFIX 0 C23 1 0.560921 0.445286 0.274325 11.00000 0.02744 0.01680 = 0.03641 -0.00637 0.00171 -0.00613 AFIX 13 H23A 2 0.551728 0.533816 0.298184 11.00000 -1.20000 AFIX 0 C24 1 0.686190 0.415015 0.157074 11.00000 0.02321 0.03120 = 0.03538 0.00409 0.00140 -0.00966 AFIX 23 H24A 2 0.672873 0.473502 0.084328 11.00000 -1.20000 H24B 2 0.772516 0.425511 0.177139 11.00000 -1.20000 AFIX 0 C25 1 0.699537 0.280384 0.120834 11.00000 0.01906 0.03057 = 0.02324 -0.00322 0.00580 -0.00367 AFIX 13 H25A 2 0.780807 0.260515 0.044303 11.00000 -1.20000 AFIX 0 C26 1 0.566155 0.264191 0.089727 11.00000 0.02768 0.03225 = 0.02021 -0.00181 -0.00057 -0.00633 AFIX 23 H26A 2 0.575534 0.176924 0.064866 11.00000 -1.20000 H26B 2 0.550895 0.321620 0.016822 11.00000 -1.20000 AFIX 0 C27 1 0.441304 0.293376 0.207372 11.00000 0.01345 0.03203 = 0.02166 -0.00472 -0.00426 -0.00333 AFIX 13 H27A 2 0.354391 0.283823 0.185904 11.00000 -1.20000 AFIX 0 C28 1 0.721791 0.190773 0.232868 11.00000 0.01631 0.02904 = 0.03759 -0.00553 -0.00512 -0.00047 AFIX 23 H28A 2 0.808257 0.200091 0.253422 11.00000 -1.20000 H28B 2 0.732357 0.102980 0.208992 11.00000 -1.20000 AFIX 0 C29 1 0.428331 0.429665 0.241984 11.00000 0.02379 0.02160 = 0.02782 0.00560 -0.00193 0.00468 AFIX 23 H29A 2 0.413920 0.487230 0.168918 11.00000 -1.20000 H29B 2 0.346814 0.451224 0.316436 11.00000 -1.20000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM mo_d1651_0m in P-1 REM R1 = 0.0248 for 4428 Fo > 4sig(Fo) and 0.0382 for all 5227 data REM 271 parameters refined using 0 restraints END WGHT 0.0203 0.0000 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.777, deepest hole -1.243, 1-sigma level 0.133 Q1 1 0.4195 0.2652 0.4410 11.00000 0.05 0.78 Q2 1 0.1825 0.2664 0.5850 11.00000 0.05 0.75 Q3 1 0.1505 0.2256 0.5349 11.00000 0.05 0.72 Q4 1 0.4263 0.1861 0.4295 11.00000 0.05 0.69 Q5 1 0.3308 0.2148 0.5719 11.00000 0.05 0.62 Q6 1 0.4790 0.1001 0.4555 11.00000 0.05 0.58 Q7 1 0.1574 0.2218 0.7598 11.00000 0.05 0.57 Q8 1 0.3278 0.1423 0.4064 11.00000 0.05 0.57 Q9 1 0.4136 0.2549 0.4918 11.00000 0.05 0.55 Q10 1 0.0005 0.6683 0.4603 11.00000 0.05 0.55 Q11 1 0.1324 0.4009 0.5286 11.00000 0.05 0.54 Q12 1 -0.2439 -0.1450 0.6177 11.00000 0.05 0.53 Q13 1 0.1890 0.1534 0.4967 11.00000 0.05 0.52 Q14 1 0.2705 0.2185 0.3780 11.00000 0.05 0.51 Q15 1 -0.1252 0.8626 0.7246 11.00000 0.05 0.48 Q16 1 0.6451 0.2016 0.1327 11.00000 0.05 0.48 Q17 1 -0.0896 0.8010 0.5114 11.00000 0.05 0.47 Q18 1 0.3755 -0.0827 1.0863 11.00000 0.05 0.47 Q19 1 -0.2117 0.2423 0.6822 11.00000 0.05 0.47 Q20 1 0.2588 0.1927 0.5691 11.00000 0.05 0.47 ; _shelx_res_checksum 4704 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 Au1 Au 0.29191(2) 0.22724(2) 0.48350(2) 0.01781(5) Uani 1 1 d . . P1 P 0.11820(9) 0.25711(8) 0.67203(8) 0.01610(19) Uani 1 1 d . . C1 C 0.1807(3) 0.1866(3) 0.8083(3) 0.0168(7) Uani 1 1 d . . C2 C 0.3193(4) 0.1866(4) 0.8029(3) 0.0277(9) Uani 1 1 d . . H2A H 0.3778 0.2193 0.7281 0.033 Uiso 1 1 calc R U C3 C 0.3726(4) 0.1399(4) 0.9047(4) 0.0308(9) Uani 1 1 d . . H3A H 0.4667 0.1424 0.9010 0.037 Uiso 1 1 calc R U C4 C 0.2886(4) 0.0891(3) 1.0127(3) 0.0263(8) Uani 1 1 d . . H4A H 0.3252 0.0563 1.0829 0.032 Uiso 1 1 calc R U C5 C 0.1517(4) 0.0864(3) 1.0184(3) 0.0236(8) Uani 1 1 d . . H5A H 0.0945 0.0508 1.0920 0.028 Uiso 1 1 calc R U C6 C 0.0977(4) 0.1354(3) 0.9168(3) 0.0193(7) Uani 1 1 d . . H6A H 0.0032 0.1340 0.9214 0.023 Uiso 1 1 calc R U C7 C -0.0379(3) 0.1939(3) 0.6819(3) 0.0163(7) Uani 1 1 d . . C8 C -0.0225(4) 0.0685(3) 0.6538(3) 0.0197(7) Uani 1 1 d . . H8A H 0.0667 0.0158 0.6395 0.024 Uiso 1 1 calc R U C9 C -0.1370(4) 0.0202(3) 0.6466(3) 0.0239(8) Uani 1 1 d . . H9A H -0.1255 -0.0655 0.6276 0.029 Uiso 1 1 calc R U C10 C -0.2667(4) 0.0953(4) 0.6668(3) 0.0263(8) Uani 1 1 d . . H10A H -0.3443 0.0618 0.6612 0.032 Uiso 1 1 calc R U C11 C -0.2837(4) 0.2198(4) 0.6953(4) 0.0286(9) Uani 1 1 d . . H11A H -0.3733 0.2717 0.7099 0.034 Uiso 1 1 calc R U C12 C -0.1702(4) 0.2694(3) 0.7026(3) 0.0224(8) Uani 1 1 d . . H12A H -0.1827 0.3551 0.7218 0.027 Uiso 1 1 calc R U C13 C 0.0532(3) 0.4213(3) 0.7114(3) 0.0160(7) Uani 1 1 d . . C14 C -0.0266(3) 0.4561(3) 0.8350(3) 0.0201(7) Uani 1 1 d . . H14A H -0.0435 0.3936 0.9017 0.024 Uiso 1 1 calc R U C15 C -0.0806(4) 0.5815(3) 0.8595(3) 0.0219(8) Uani 1 1 d . . H15A H -0.1347 0.6052 0.9430 0.026 Uiso 1 1 calc R U C16 C -0.0553(4) 0.6727(3) 0.7615(3) 0.0218(8) Uani 1 1 d . . H16A H -0.0935 0.7586 0.7780 0.026 Uiso 1 1 calc R U C17 C 0.0249(4) 0.6388(3) 0.6408(3) 0.0213(8) Uani 1 1 d . . H17A H 0.0426 0.7017 0.5746 0.026 Uiso 1 1 calc R U C18 C 0.0799(3) 0.5135(3) 0.6150(3) 0.0179(7) Uani 1 1 d . . H18A H 0.1358 0.4909 0.5318 0.021 Uiso 1 1 calc R U C20 C 0.4616(3) 0.2029(3) 0.3211(3) 0.0182(7) Uani 1 1 d . . H20A H 0.4754 0.1151 0.2933 0.022 Uiso 1 1 calc R U C21 C 0.5967(4) 0.2198(3) 0.3509(3) 0.0219(8) Uani 1 1 d . . H21A H 0.6128 0.1616 0.4242 0.026 Uiso 1 1 calc R U C22 C 0.5839(4) 0.3558(4) 0.3860(3) 0.0288(9) Uani 1 1 d . . H22A H 0.5045 0.3760 0.4626 0.035 Uiso 1 1 calc R U H22B H 0.6700 0.3659 0.4068 0.035 Uiso 1 1 calc R U C23 C 0.5609(4) 0.4453(3) 0.2743(4) 0.0283(9) Uani 1 1 d . . H23A H 0.5517 0.5338 0.2982 0.034 Uiso 1 1 calc R U C24 C 0.6862(4) 0.4150(4) 0.1571(4) 0.0315(9) Uani 1 1 d . . H24A H 0.6729 0.4735 0.0843 0.038 Uiso 1 1 calc R U H24B H 0.7725 0.4255 0.1771 0.038 Uiso 1 1 calc R U C25 C 0.6995(4) 0.2804(3) 0.1208(3) 0.0266(8) Uani 1 1 d . . H25A H 0.7808 0.2605 0.0443 0.032 Uiso 1 1 calc R U C26 C 0.5662(4) 0.2642(4) 0.0897(3) 0.0277(9) Uani 1 1 d . . H26A H 0.5755 0.1769 0.0649 0.033 Uiso 1 1 calc R U H26B H 0.5509 0.3216 0.0168 0.033 Uiso 1 1 calc R U C27 C 0.4413(4) 0.2934(3) 0.2074(3) 0.0223(8) Uani 1 1 d . . H27A H 0.3544 0.2838 0.1859 0.027 Uiso 1 1 calc R U C28 C 0.7218(4) 0.1908(4) 0.2329(3) 0.0283(9) Uani 1 1 d . . H28A H 0.8083 0.2001 0.2534 0.034 Uiso 1 1 calc R U H28B H 0.7324 0.1030 0.2090 0.034 Uiso 1 1 calc R U C29 C 0.4283(4) 0.4297(3) 0.2420(3) 0.0271(9) Uani 1 1 d . . H29A H 0.4139 0.4872 0.1689 0.033 Uiso 1 1 calc R U H29B H 0.3468 0.4512 0.3164 0.033 Uiso 1 1 calc R U 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 0.01640(7) 0.01792(7) 0.01716(7) -0.00173(5) -0.00057(5) -0.00367(5) P1 0.0152(4) 0.0161(4) 0.0158(5) -0.0007(3) -0.0018(3) -0.0031(4) C1 0.0178(18) 0.0141(17) 0.0165(18) -0.0028(13) -0.0019(14) -0.0009(14) C2 0.021(2) 0.036(2) 0.025(2) 0.0011(17) -0.0038(16) -0.0067(17) C3 0.021(2) 0.041(2) 0.032(2) -0.0040(18) -0.0128(17) -0.0001(18) C4 0.034(2) 0.021(2) 0.023(2) -0.0031(15) -0.0121(17) 0.0036(16) C5 0.033(2) 0.0200(19) 0.0177(19) 0.0009(15) -0.0039(16) -0.0088(16) C6 0.0214(19) 0.0182(18) 0.0172(18) -0.0016(14) -0.0025(14) -0.0043(14) C7 0.0218(18) 0.0182(18) 0.0090(16) 0.0019(13) -0.0047(14) -0.0044(14) C8 0.0214(19) 0.0180(18) 0.0175(18) 0.0032(14) -0.0048(14) -0.0009(14) C9 0.032(2) 0.0207(19) 0.0214(19) 0.0011(15) -0.0084(16) -0.0099(16) C10 0.028(2) 0.032(2) 0.025(2) 0.0033(16) -0.0101(16) -0.0167(17) C11 0.0181(19) 0.029(2) 0.037(2) -0.0012(17) -0.0060(17) -0.0045(16) C12 0.0214(19) 0.0176(18) 0.028(2) -0.0040(15) -0.0060(16) -0.0038(15) C13 0.0138(17) 0.0165(17) 0.0185(18) -0.0004(14) -0.0047(14) -0.0040(13) C14 0.0224(19) 0.0191(18) 0.0178(18) 0.0007(14) -0.0034(14) -0.0048(15) C15 0.0217(19) 0.024(2) 0.0187(19) -0.0040(15) -0.0020(15) -0.0055(15) C16 0.0210(19) 0.0164(18) 0.030(2) -0.0033(15) -0.0107(16) -0.0005(15) C17 0.025(2) 0.0176(18) 0.0228(19) 0.0070(15) -0.0107(16) -0.0052(15) C18 0.0212(18) 0.0211(18) 0.0120(17) 0.0010(14) -0.0059(14) -0.0040(14) C20 0.0169(18) 0.0182(18) 0.0190(18) -0.0062(14) -0.0005(14) -0.0055(14) C21 0.0205(19) 0.0201(19) 0.0229(19) 0.0033(15) -0.0063(15) 0.0004(15) C22 0.026(2) 0.036(2) 0.027(2) -0.0105(17) -0.0051(17) -0.0109(17) C23 0.027(2) 0.0168(19) 0.036(2) -0.0064(16) 0.0017(17) -0.0061(16) C24 0.023(2) 0.031(2) 0.035(2) 0.0041(18) 0.0014(17) -0.0097(17) C25 0.0191(19) 0.031(2) 0.023(2) -0.0032(16) 0.0058(15) -0.0037(16) C26 0.028(2) 0.032(2) 0.020(2) -0.0018(16) -0.0006(16) -0.0063(17) C27 0.0134(17) 0.032(2) 0.0217(19) -0.0047(16) -0.0043(14) -0.0033(15) C28 0.0163(19) 0.029(2) 0.038(2) -0.0055(17) -0.0051(16) -0.0005(16) C29 0.024(2) 0.022(2) 0.028(2) 0.0056(16) -0.0019(16) 0.0047(16) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 '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 C20 Au1 P1 174.99(9) C1 P1 C13 104.08(15) C1 P1 C7 105.79(15) C13 P1 C7 104.46(15) C1 P1 Au1 111.25(11) C13 P1 Au1 114.14(11) C7 P1 Au1 116.06(10) C6 C1 C2 118.9(3) C6 C1 P1 123.7(3) C2 C1 P1 117.4(3) C3 C2 C1 120.8(3) C3 C2 H2A 119.6 C1 C2 H2A 119.6 C2 C3 C4 119.8(4) C2 C3 H3A 120.1 C4 C3 H3A 120.1 C5 C4 C3 120.0(3) C5 C4 H4A 120.0 C3 C4 H4A 120.0 C4 C5 C6 120.1(3) C4 C5 H5A 120.0 C6 C5 H5A 120.0 C5 C6 C1 120.5(3) C5 C6 H6A 119.8 C1 C6 H6A 119.8 C8 C7 C12 118.6(3) C8 C7 P1 118.5(3) C12 C7 P1 122.5(3) C9 C8 C7 120.3(3) C9 C8 H8A 119.8 C7 C8 H8A 119.8 C10 C9 C8 120.6(3) C10 C9 H9A 119.7 C8 C9 H9A 119.7 C9 C10 C11 119.7(3) C9 C10 H10A 120.1 C11 C10 H10A 120.1 C10 C11 C12 120.4(3) C10 C11 H11A 119.8 C12 C11 H11A 119.8 C11 C12 C7 120.4(3) C11 C12 H12A 119.8 C7 C12 H12A 119.8 C18 C13 C14 119.6(3) C18 C13 P1 118.7(2) C14 C13 P1 121.6(2) C15 C14 C13 119.9(3) C15 C14 H14A 120.0 C13 C14 H14A 120.0 C14 C15 C16 119.9(3) C14 C15 H15A 120.1 C16 C15 H15A 120.1 C17 C16 C15 120.2(3) C17 C16 H16A 119.9 C15 C16 H16A 119.9 C16 C17 C18 120.5(3) C16 C17 H17A 119.8 C18 C17 H17A 119.8 C17 C18 C13 119.9(3) C17 C18 H18A 120.1 C13 C18 H18A 120.1 C27 C20 C21 107.7(3) C27 C20 Au1 113.7(2) C21 C20 Au1 111.4(2) C27 C20 H20A 107.9 C21 C20 H20A 107.9 Au1 C20 H20A 107.9 C22 C21 C28 108.4(3) C22 C21 C20 109.9(3) C28 C21 C20 110.3(3) C22 C21 H21A 109.4 C28 C21 H21A 109.4 C20 C21 H21A 109.4 C23 C22 C21 109.9(3) C23 C22 H22A 109.7 C21 C22 H22A 109.7 C23 C22 H22B 109.7 C21 C22 H22B 109.7 H22A C22 H22B 108.2 C22 C23 C29 109.8(3) C22 C23 C24 109.2(3) C29 C23 C24 109.3(3) C22 C23 H23A 109.5 C29 C23 H23A 109.5 C24 C23 H23A 109.5 C25 C24 C23 109.3(3) C25 C24 H24A 109.8 C23 C24 H24A 109.8 C25 C24 H24B 109.8 C23 C24 H24B 109.8 H24A C24 H24B 108.3 C24 C25 C28 109.5(3) C24 C25 C26 109.8(3) C28 C25 C26 109.0(3) C24 C25 H25A 109.5 C28 C25 H25A 109.5 C26 C25 H25A 109.5 C25 C26 C27 109.7(3) C25 C26 H26A 109.7 C27 C26 H26A 109.7 C25 C26 H26B 109.7 C27 C26 H26B 109.7 H26A C26 H26B 108.2 C29 C27 C26 108.4(3) C29 C27 C20 110.3(3) C26 C27 C20 110.5(3) C29 C27 H27A 109.2 C26 C27 H27A 109.2 C20 C27 H27A 109.2 C25 C28 C21 110.0(3) C25 C28 H28A 109.7 C21 C28 H28A 109.7 C25 C28 H28B 109.7 C21 C28 H28B 109.7 H28A C28 H28B 108.2 C23 C29 C27 109.6(3) C23 C29 H29A 109.8 C27 C29 H29A 109.8 C23 C29 H29B 109.8 C27 C29 H29B 109.8 H29A C29 H29B 108.2 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Au1 C20 2.090(3) Au1 P1 2.3025(9) P1 C1 1.818(3) P1 C13 1.822(3) P1 C7 1.823(3) C1 C6 1.387(4) C1 C2 1.392(5) C2 C3 1.378(5) C2 H2A 0.9500 C3 C4 1.386(5) C3 H3A 0.9500 C4 C5 1.380(5) C4 H4A 0.9500 C5 C6 1.384(5) C5 H5A 0.9500 C6 H6A 0.9500 C7 C8 1.394(5) C7 C12 1.398(5) C8 C9 1.392(5) C8 H8A 0.9500 C9 C10 1.375(5) C9 H9A 0.9500 C10 C11 1.384(5) C10 H10A 0.9500 C11 C12 1.390(5) C11 H11A 0.9500 C12 H12A 0.9500 C13 C18 1.390(4) C13 C14 1.405(4) C14 C15 1.385(5) C14 H14A 0.9500 C15 C16 1.392(5) C15 H15A 0.9500 C16 C17 1.378(5) C16 H16A 0.9500 C17 C18 1.387(5) C17 H17A 0.9500 C18 H18A 0.9500 C20 C27 1.541(5) C20 C21 1.542(5) C20 H20A 1.0000 C21 C22 1.534(5) C21 C28 1.538(5) C21 H21A 1.0000 C22 C23 1.524(5) C22 H22A 0.9900 C22 H22B 0.9900 C23 C29 1.527(5) C23 C24 1.536(5) C23 H23A 1.0000 C24 C25 1.522(5) C24 H24A 0.9900 C24 H24B 0.9900 C25 C28 1.526(5) C25 C26 1.530(5) C25 H25A 1.0000 C26 C27 1.535(5) C26 H26A 0.9900 C26 H26B 0.9900 C27 C29 1.534(5) C27 H27A 1.0000 C28 H28A 0.9900 C28 H28B 0.9900 C29 H29A 0.9900 C29 H29B 0.9900 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 C13 P1 C1 C6 88.9(3) C7 P1 C1 C6 -20.9(3) Au1 P1 C1 C6 -147.7(3) C13 P1 C1 C2 -89.9(3) C7 P1 C1 C2 160.3(3) Au1 P1 C1 C2 33.5(3) C6 C1 C2 C3 -1.7(5) P1 C1 C2 C3 177.1(3) C1 C2 C3 C4 1.7(6) C2 C3 C4 C5 -0.4(6) C3 C4 C5 C6 -0.7(5) C4 C5 C6 C1 0.6(5) C2 C1 C6 C5 0.6(5) P1 C1 C6 C5 -178.2(2) C1 P1 C7 C8 -71.8(3) C13 P1 C7 C8 178.7(3) Au1 P1 C7 C8 52.1(3) C1 P1 C7 C12 115.3(3) C13 P1 C7 C12 5.8(3) Au1 P1 C7 C12 -120.8(3) C12 C7 C8 C9 0.1(5) P1 C7 C8 C9 -173.0(2) C7 C8 C9 C10 0.1(5) C8 C9 C10 C11 -0.4(5) C9 C10 C11 C12 0.5(6) C10 C11 C12 C7 -0.3(6) C8 C7 C12 C11 0.0(5) P1 C7 C12 C11 172.8(3) C1 P1 C13 C18 139.3(3) C7 P1 C13 C18 -110.0(3) Au1 P1 C13 C18 17.8(3) C1 P1 C13 C14 -42.8(3) C7 P1 C13 C14 67.9(3) Au1 P1 C13 C14 -164.3(2) C18 C13 C14 C15 1.4(5) P1 C13 C14 C15 -176.5(3) C13 C14 C15 C16 -0.1(5) C14 C15 C16 C17 -1.0(5) C15 C16 C17 C18 0.8(5) C16 C17 C18 C13 0.5(5) C14 C13 C18 C17 -1.6(5) P1 C13 C18 C17 176.3(3) C27 C20 C21 C22 60.2(3) Au1 C20 C21 C22 -65.2(3) C27 C20 C21 C28 -59.2(3) Au1 C20 C21 C28 175.4(2) C28 C21 C22 C23 60.1(4) C20 C21 C22 C23 -60.5(4) C21 C22 C23 C29 59.2(4) C21 C22 C23 C24 -60.7(4) C22 C23 C24 C25 60.3(4) C29 C23 C24 C25 -59.8(4) C23 C24 C25 C28 -60.1(4) C23 C24 C25 C26 59.5(4) C24 C25 C26 C27 -60.3(4) C28 C25 C26 C27 59.7(4) C25 C26 C27 C29 60.3(4) C25 C26 C27 C20 -60.7(4) C21 C20 C27 C29 -60.3(3) Au1 C20 C27 C29 63.7(3) C21 C20 C27 C26 59.5(3) Au1 C20 C27 C26 -176.5(2) C24 C25 C28 C21 60.4(4) C26 C25 C28 C21 -59.7(4) C22 C21 C28 C25 -59.8(4) C20 C21 C28 C25 60.5(4) C22 C23 C29 C27 -58.9(4) C24 C23 C29 C27 60.9(4) C26 C27 C29 C23 -60.8(4) C20 C27 C29 C23 60.2(4)