#------------------------------------------------------------------------------ #$Date: 2017-04-20 05:33:01 +0300 (Thu, 20 Apr 2017) $ #$Revision: 195612 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042723.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_7042723 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 H48 Au P, C6 H6' _chemical_formula_sum 'C34 H54 Au P' _chemical_formula_weight 690.71 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 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 90 _cell_angle_beta 123.019(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 31.365(3) _cell_length_b 11.1433(10) _cell_length_c 20.942(2) _cell_measurement_reflns_used 9014 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.47 _cell_measurement_theta_min 2.32 _cell_volume 6137.3(10) _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, 2015b)' _computing_structure_solution 'SHELXT (Sheldrick, 2015a)' _diffrn_ambient_temperature 150(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 0.0341 _diffrn_reflns_av_unetI/netI 0.0244 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 39 _diffrn_reflns_limit_h_min -40 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 45639 _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 27.503 _diffrn_reflns_theta_min 1.549 _diffrn_source 'sealed tube with Bruker Triumph monochromator' _exptl_absorpt_coefficient_mu 4.867 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.4951 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker, 2014)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.495 _exptl_crystal_description plate _exptl_crystal_F_000 2816 _exptl_crystal_size_max 0.360 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _refine_diff_density_max 1.305 _refine_diff_density_min -1.124 _refine_diff_density_rms 0.091 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 351 _refine_ls_number_reflns 7049 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 1.086 _refine_ls_R_factor_all 0.0421 _refine_ls_R_factor_gt 0.0256 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0076P)^2^+24.7429P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0431 _refine_ls_wR_factor_ref 0.0495 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5458 _reflns_number_total 7049 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt00428a2.cif _cod_data_source_block d16150_a _cod_original_cell_volume 6137.2(10) _cod_database_code 7042723 _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 0.273 _shelx_estimated_absorpt_t_max 0.642 _shelx_res_file ; d16150_a.res created by SHELXL-2014/7 TITL d16150_a.res in C2/c REM Old TITL d16150 in C2/c REM SHELXT solution in C2/c REM R1 0.082, Rweak 0.001, Alpha 0.015, Orientation as input REM Formula found by SHELXT: C36 P Au CELL 0.71073 31.3647 11.1433 20.9420 90.000 123.019 90.000 ZERR 8.000 0.0029 0.0010 0.0020 0.000 0.002 0.000 LATT 7 SYMM -X, Y, 1/2-Z SFAC C H P AU UNIT 272 432 8 8 TEMP -123.490 SIZE 0.10 0.20 0.36 ACTA L.S. 5 BOND $H CONF FMAP 2 PLAN 20 WGHT 0.007600 24.742903 FVAR 0.11261 0.61962 AU1 4 0.291476 0.505444 0.414569 11.00000 0.01276 0.02204 = 0.01985 0.00107 0.00682 0.00012 P1 3 0.204708 0.512071 0.359222 11.00000 0.01381 0.01877 = 0.01931 -0.00032 0.00821 -0.00082 C1 1 0.370192 0.506138 0.463953 11.00000 0.02030 0.01476 = 0.01144 0.00350 0.01014 0.00346 AFIX 13 H1A 2 0.375754 0.514159 0.421448 11.00000 -1.20000 AFIX 0 C2 1 0.396440 0.387988 0.506467 11.00000 0.01788 0.01760 = 0.01993 -0.00098 0.01049 -0.00028 AFIX 13 H2A 2 0.378856 0.318180 0.471799 11.00000 -1.20000 AFIX 0 C3 1 0.394046 0.375427 0.577374 11.00000 0.01978 0.02218 = 0.02731 0.00695 0.01206 -0.00042 AFIX 23 H3A 2 0.410733 0.299778 0.604234 11.00000 -1.20000 H3B 2 0.358127 0.372635 0.562133 11.00000 -1.20000 AFIX 0 C4 1 0.420981 0.482495 0.630576 11.00000 0.02482 0.03339 = 0.01754 0.00075 0.01343 0.00069 AFIX 13 H4A 2 0.419141 0.474734 0.676590 11.00000 -1.20000 AFIX 0 C5 1 0.476824 0.484696 0.655038 11.00000 0.02378 0.03266 = 0.01482 -0.00103 0.00590 0.00004 AFIX 23 H5A 2 0.494445 0.553235 0.689793 11.00000 -1.20000 H5B 2 0.493886 0.409876 0.682771 11.00000 -1.20000 AFIX 0 C6 1 0.480156 0.496373 0.585114 11.00000 0.01209 0.03024 = 0.02415 0.00092 0.00848 0.00014 AFIX 13 H6A 2 0.516580 0.497794 0.601155 11.00000 -1.20000 AFIX 0 C7 1 0.453680 0.612996 0.543105 11.00000 0.01939 0.02559 = 0.02529 -0.00201 0.01194 -0.00683 AFIX 23 H7A 2 0.455829 0.621911 0.497902 11.00000 -1.20000 H7B 2 0.471079 0.682440 0.577105 11.00000 -1.20000 AFIX 0 C8 1 0.397482 0.611245 0.517936 11.00000 0.01959 0.01662 = 0.02427 0.00073 0.01064 0.00063 AFIX 13 H8A 2 0.380845 0.688067 0.491216 11.00000 -1.20000 AFIX 0 C9 1 0.452760 0.389333 0.531949 11.00000 0.01975 0.02344 = 0.02528 0.00133 0.01157 0.00536 AFIX 23 H9A 2 0.469353 0.313625 0.558824 11.00000 -1.20000 H9B 2 0.455072 0.395388 0.486762 11.00000 -1.20000 AFIX 0 C10 1 0.395254 0.599329 0.588850 11.00000 0.02545 0.02527 = 0.02587 -0.00695 0.01585 -0.00193 AFIX 23 H10A 2 0.359368 0.599457 0.573841 11.00000 -1.20000 H10B 2 0.412684 0.668468 0.623130 11.00000 -1.20000 AFIX 0 C11 1 0.178548 0.656767 0.310067 11.00000 0.02189 0.02870 = 0.02267 0.00676 0.01266 0.00485 AFIX 13 H11A 2 0.195305 0.718925 0.351007 11.00000 -1.20000 AFIX 0 C12 1 0.194642 0.686422 0.255388 11.00000 0.02505 0.04136 = 0.03466 0.01257 0.01901 0.00354 AFIX 23 H12A 2 0.179334 0.627622 0.213125 11.00000 -1.20000 H12B 2 0.232080 0.679952 0.282392 11.00000 -1.20000 AFIX 0 C13 1 0.177998 0.813417 0.222846 11.00000 0.03279 0.03684 = 0.03662 0.01409 0.01814 -0.00037 AFIX 23 H13A 2 0.196557 0.872779 0.264334 11.00000 -1.20000 H13B 2 0.186849 0.827920 0.184774 11.00000 -1.20000 AFIX 0 C14 1 0.121778 0.830263 0.185993 11.00000 0.04108 0.03353 = 0.03237 0.01439 0.01781 0.00927 AFIX 23 H14A 2 0.103206 0.777189 0.140948 11.00000 -1.20000 H14B 2 0.112591 0.914280 0.168342 11.00000 -1.20000 AFIX 0 C15 1 0.105832 0.801902 0.240717 11.00000 0.04971 0.05429 = 0.04973 0.03076 0.03685 0.03348 AFIX 23 H15A 2 0.068436 0.809457 0.213827 11.00000 -1.20000 H15B 2 0.121445 0.860900 0.282866 11.00000 -1.20000 AFIX 0 C16 1 0.121746 0.675417 0.273563 11.00000 0.02831 0.04372 = 0.04171 0.01729 0.02544 0.01425 AFIX 23 H16A 2 0.113233 0.662643 0.312159 11.00000 -1.20000 H16B 2 0.102649 0.615798 0.232419 11.00000 -1.20000 AFIX 0 C21 1 0.187313 0.502207 0.430286 11.00000 0.01673 0.01826 = 0.02236 0.00171 0.00974 -0.00047 AFIX 13 H21A 2 0.149395 0.500801 0.402842 11.00000 -1.20000 AFIX 0 C22 1 0.207510 0.610956 0.484359 11.00000 0.03218 0.01783 = 0.02826 -0.00076 0.01678 -0.00089 AFIX 23 H22A 2 0.244758 0.617120 0.508752 11.00000 -1.20000 H22B 2 0.191833 0.685200 0.454639 11.00000 -1.20000 AFIX 0 C23 1 0.195694 0.600068 0.545809 11.00000 0.04705 0.03581 = 0.03479 -0.00524 0.02730 -0.00146 AFIX 23 H23A 2 0.211156 0.668538 0.581457 11.00000 -1.20000 H23B 2 0.158430 0.603803 0.521799 11.00000 -1.20000 AFIX 0 C24 1 0.215898 0.483316 0.589956 11.00000 0.05562 0.04765 = 0.02928 0.00300 0.02554 -0.00596 AFIX 23 H24A 2 0.253502 0.483233 0.618455 11.00000 -1.20000 H24B 2 0.205917 0.477240 0.627277 11.00000 -1.20000 AFIX 0 C25 1 0.195331 0.375897 0.536960 11.00000 0.04564 0.03163 = 0.03359 0.01039 0.01740 -0.00769 AFIX 23 H25A 2 0.157953 0.371838 0.511637 11.00000 -1.20000 H25B 2 0.210136 0.301289 0.566736 11.00000 -1.20000 AFIX 0 C26 1 0.208518 0.385886 0.476929 11.00000 0.02944 0.01939 = 0.02596 0.00373 0.01124 -0.00164 AFIX 23 H26A 2 0.194297 0.315988 0.442247 11.00000 -1.20000 H26B 2 0.245930 0.384361 0.502285 11.00000 -1.20000 AFIX 0 PART 1 C31 1 0.165657 0.402274 0.280538 21.00000 0.01990 0.01904 = 0.01750 -0.00108 0.00848 -0.00145 AFIX 13 H31A 2 0.155631 0.445495 0.232447 21.00000 -1.20000 AFIX 0 C32 1 0.116247 0.362054 0.270583 21.00000 0.00973 0.01948 = 0.02916 -0.00494 0.00471 -0.00246 AFIX 23 H32A 2 0.123745 0.322044 0.317846 21.00000 -1.20000 H32B 2 0.094981 0.433348 0.262305 21.00000 -1.20000 AFIX 0 C33 1 0.086812 0.276702 0.204319 21.00000 0.02844 0.04309 = 0.03323 -0.01814 0.01594 -0.01604 AFIX 23 H33A 2 0.057447 0.245013 0.204657 21.00000 -1.20000 H33B 2 0.073310 0.321772 0.156257 21.00000 -1.20000 AFIX 0 C34 1 0.118067 0.172611 0.205696 21.00000 0.04133 0.03465 = 0.04838 -0.02005 0.01526 -0.01428 AFIX 23 H34A 2 0.124945 0.117184 0.247231 21.00000 -1.20000 H34B 2 0.098094 0.128177 0.157044 21.00000 -1.20000 AFIX 0 C35 1 0.167883 0.210630 0.217188 21.00000 0.05123 0.03651 = 0.04707 -0.02091 0.03290 -0.00234 AFIX 23 H35A 2 0.161202 0.251028 0.170476 21.00000 -1.20000 H35B 2 0.188704 0.138453 0.225456 21.00000 -1.20000 AFIX 0 C36 1 0.197645 0.295042 0.284498 21.00000 0.02241 0.04031 = 0.05808 -0.02899 0.01575 -0.00547 AFIX 23 H36A 2 0.227840 0.324854 0.285789 21.00000 -1.20000 H36B 2 0.209763 0.250173 0.332246 21.00000 -1.20000 AFIX 0 PART 2 SAME 0.01 C31 > C36 C31A 1 0.176842 0.373464 0.305009 -21.00000 0.02403 AFIX 13 H31B 2 0.199229 0.308700 0.340663 -21.00000 -1.20000 AFIX 0 C32A 1 0.124064 0.337529 0.283242 -21.00000 0.03105 AFIX 23 H32C 2 0.123323 0.333734 0.329858 -21.00000 -1.20000 H32D 2 0.099639 0.400114 0.249709 -21.00000 -1.20000 AFIX 0 C33A 1 0.107189 0.218326 0.242997 -21.00000 0.03086 AFIX 23 H33C 2 0.071114 0.204852 0.225006 -21.00000 -1.20000 H33D 2 0.127564 0.153690 0.279556 -21.00000 -1.20000 AFIX 0 C34A 1 0.112850 0.211104 0.175846 -21.00000 0.03631 AFIX 23 H34C 2 0.106492 0.127462 0.156865 -21.00000 -1.20000 H34D 2 0.086685 0.262601 0.134386 -21.00000 -1.20000 AFIX 0 C35A 1 0.164205 0.249169 0.194354 -21.00000 0.04033 AFIX 23 H35C 2 0.162688 0.258162 0.146125 -21.00000 -1.20000 H35D 2 0.188839 0.184436 0.224013 -21.00000 -1.20000 AFIX 0 C36A 1 0.183886 0.364534 0.238650 -21.00000 0.03374 AFIX 23 H36C 2 0.166127 0.432721 0.203639 -21.00000 -1.20000 H36D 2 0.220544 0.371924 0.258565 -21.00000 -1.20000 AFIX 0 PART 0 C1S 1 0.000000 0.389579 0.250000 10.50000 0.05941 0.02843 = 0.07269 0.00000 0.04375 0.00000 AFIX 43 H1S 2 -0.000001 0.304326 0.250000 10.50000 -1.20000 AFIX 0 C2S 1 0.018651 0.450667 0.317162 11.00000 0.04672 0.04783 = 0.04572 0.00980 0.02971 0.00743 AFIX 43 H2S 2 0.031523 0.408002 0.363460 11.00000 -1.20000 AFIX 0 C3S 1 0.018538 0.574287 0.316837 11.00000 0.03912 0.04662 = 0.04500 -0.00748 0.02587 -0.00321 AFIX 43 H3S 2 0.031341 0.617149 0.363052 11.00000 -1.20000 AFIX 0 C4S 1 0.000000 0.635493 0.250000 10.50000 0.04210 0.03103 = 0.05344 0.00000 0.03224 0.00000 AFIX 43 H4S 2 -0.000001 0.720746 0.250000 10.50000 -1.20000 AFIX 0 C5S 1 0.512305 0.885162 0.527665 11.00000 0.05370 0.02346 = 0.05321 0.00870 0.03213 0.00261 AFIX 43 H5S 2 0.520890 0.805672 0.547025 11.00000 -1.20000 AFIX 0 C6S 1 0.549235 0.959957 0.534189 11.00000 0.03548 0.03846 = 0.04735 0.00974 0.02405 0.00515 AFIX 43 H6S 2 0.583192 0.931988 0.557658 11.00000 -1.20000 AFIX 0 C7S 1 0.537097 1.075551 0.506730 11.00000 0.04584 0.03056 = 0.04041 -0.00087 0.02549 -0.01052 AFIX 43 H7S 2 0.562618 1.127781 0.511486 11.00000 -1.20000 AFIX 0 HKLF 4 REM d16150_a.res in C2/c REM R1 = 0.0256 for 5458 Fo > 4sig(Fo) and 0.0421 for all 7049 data REM 351 parameters refined using 12 restraints END WGHT 0.0071 24.8794 REM Highest difference peak 1.305, deepest hole -1.124, 1-sigma level 0.091 Q1 1 0.2950 0.4427 0.4274 11.00000 0.05 1.30 Q2 1 0.2878 0.5578 0.4331 11.00000 0.05 1.29 Q3 1 0.2663 0.5163 0.3758 11.00000 0.05 1.09 Q4 1 0.3200 0.5230 0.4533 11.00000 0.05 0.96 Q5 1 0.1270 0.4962 0.2582 11.00000 0.05 0.75 Q6 1 0.2979 0.5163 0.3926 11.00000 0.05 0.73 Q7 1 0.2844 0.4192 0.3722 11.00000 0.05 0.61 Q8 1 0.4618 0.4617 0.5513 11.00000 0.05 0.54 Q9 1 0.4645 0.5457 0.5560 11.00000 0.05 0.53 Q10 1 0.3542 0.4843 0.4786 11.00000 0.05 0.51 Q11 1 0.2479 0.5401 0.3957 11.00000 0.05 0.50 Q12 1 0.4657 0.4917 0.6030 11.00000 0.05 0.48 Q13 1 0.2030 0.3388 0.2588 11.00000 0.05 0.48 Q14 1 0.2552 0.5720 0.3789 11.00000 0.05 0.46 Q15 1 0.2282 0.5048 0.3579 11.00000 0.05 0.44 Q16 1 0.2617 0.5557 0.3425 11.00000 0.05 0.43 Q17 1 0.1101 0.5394 0.2075 11.00000 0.05 0.42 Q18 1 0.3871 0.4535 0.5013 11.00000 0.05 0.41 Q19 1 0.2686 0.4677 0.3395 11.00000 0.05 0.40 Q20 1 0.2943 0.5003 0.4782 11.00000 0.05 0.40 ; _shelx_res_checksum 3543 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 0.29148(2) 0.50544(2) 0.41457(2) 0.01928(4) Uani 1 1 d . . . . . P1 P 0.20471(3) 0.51207(7) 0.35922(4) 0.01772(15) Uani 1 1 d . . . . . C1 C 0.37019(10) 0.5061(2) 0.46395(14) 0.0147(5) Uani 1 1 d . . . . . H1A H 0.3758 0.5142 0.4214 0.018 Uiso 1 1 calc R U . . . C2 C 0.39644(12) 0.3880(3) 0.50647(18) 0.0184(7) Uani 1 1 d . . . . . H2A H 0.3789 0.3182 0.4718 0.022 Uiso 1 1 calc R U . . . C3 C 0.39405(13) 0.3754(3) 0.57737(19) 0.0235(7) Uani 1 1 d . . . . . H3A H 0.4107 0.2998 0.6042 0.028 Uiso 1 1 calc R U . . . H3B H 0.3581 0.3726 0.5621 0.028 Uiso 1 1 calc R U . . . C4 C 0.42098(12) 0.4825(3) 0.63058(17) 0.0243(7) Uani 1 1 d . . . . . H4A H 0.4191 0.4747 0.6766 0.029 Uiso 1 1 calc R U . . . C5 C 0.47682(12) 0.4847(3) 0.65504(16) 0.0261(7) Uani 1 1 d . . . . . H5A H 0.4944 0.5532 0.6898 0.031 Uiso 1 1 calc R U . . . H5B H 0.4939 0.4099 0.6828 0.031 Uiso 1 1 calc R U . . . C6 C 0.48016(11) 0.4964(3) 0.58511(16) 0.0229(6) Uani 1 1 d . . . . . H6A H 0.5166 0.4978 0.6012 0.027 Uiso 1 1 calc R U . . . C7 C 0.45368(13) 0.6130(3) 0.5431(2) 0.0235(7) Uani 1 1 d . . . . . H7A H 0.4558 0.6219 0.4979 0.028 Uiso 1 1 calc R U . . . H7B H 0.4711 0.6824 0.5771 0.028 Uiso 1 1 calc R U . . . C8 C 0.39748(12) 0.6112(3) 0.51794(19) 0.0208(7) Uani 1 1 d . . . . . H8A H 0.3808 0.6881 0.4912 0.025 Uiso 1 1 calc R U . . . C9 C 0.45276(12) 0.3893(3) 0.53195(19) 0.0232(7) Uani 1 1 d . . . . . H9A H 0.4694 0.3136 0.5588 0.028 Uiso 1 1 calc R U . . . H9B H 0.4551 0.3954 0.4868 0.028 Uiso 1 1 calc R U . . . C10 C 0.39525(13) 0.5993(3) 0.58885(19) 0.0246(7) Uani 1 1 d . . . . . H10A H 0.3594 0.5995 0.5738 0.029 Uiso 1 1 calc R U . . . H10B H 0.4127 0.6685 0.6231 0.029 Uiso 1 1 calc R U . . . C11 C 0.17855(13) 0.6568(3) 0.31007(19) 0.0241(7) Uani 1 1 d . . . . . H11A H 0.1953 0.7189 0.3510 0.029 Uiso 1 1 calc R U . . . C12 C 0.19464(14) 0.6864(3) 0.2554(2) 0.0323(8) Uani 1 1 d . . . . . H12A H 0.1793 0.6276 0.2131 0.039 Uiso 1 1 calc R U . . . H12B H 0.2321 0.6800 0.2824 0.039 Uiso 1 1 calc R U . . . C13 C 0.17800(15) 0.8134(3) 0.2228(2) 0.0358(9) Uani 1 1 d . . . . . H13A H 0.1966 0.8728 0.2643 0.043 Uiso 1 1 calc R U . . . H13B H 0.1868 0.8279 0.1848 0.043 Uiso 1 1 calc R U . . . C14 C 0.12178(15) 0.8303(3) 0.1860(2) 0.0368(9) Uani 1 1 d . . . . . H14A H 0.1032 0.7772 0.1409 0.044 Uiso 1 1 calc R U . . . H14B H 0.1126 0.9143 0.1683 0.044 Uiso 1 1 calc R U . . . C15 C 0.10583(17) 0.8019(4) 0.2407(3) 0.0462(11) Uani 1 1 d . . . . . H15A H 0.0684 0.8095 0.2138 0.055 Uiso 1 1 calc R U . . . H15B H 0.1214 0.8609 0.2829 0.055 Uiso 1 1 calc R U . . . C16 C 0.12175(14) 0.6754(3) 0.2736(2) 0.0346(9) Uani 1 1 d . . . . . H16A H 0.1132 0.6626 0.3122 0.042 Uiso 1 1 calc R U . . . H16B H 0.1026 0.6158 0.2324 0.042 Uiso 1 1 calc R U . . . C21 C 0.18731(11) 0.5022(3) 0.43029(16) 0.0196(6) Uani 1 1 d . . . . . H21A H 0.1494 0.5008 0.4028 0.024 Uiso 1 1 calc R U . . . C22 C 0.20751(14) 0.6110(3) 0.4844(2) 0.0259(8) Uani 1 1 d . . . . . H22A H 0.2448 0.6171 0.5088 0.031 Uiso 1 1 calc R U . . . H22B H 0.1918 0.6852 0.4546 0.031 Uiso 1 1 calc R U . . . C23 C 0.19569(16) 0.6001(3) 0.5458(2) 0.0366(9) Uani 1 1 d . . . . . H23A H 0.2112 0.6685 0.5815 0.044 Uiso 1 1 calc R U . . . H23B H 0.1584 0.6038 0.5218 0.044 Uiso 1 1 calc R U . . . C24 C 0.21590(16) 0.4833(3) 0.5900(2) 0.0429(9) Uani 1 1 d . . . . . H24A H 0.2535 0.4832 0.6185 0.052 Uiso 1 1 calc R U . . . H24B H 0.2059 0.4772 0.6273 0.052 Uiso 1 1 calc R U . . . C25 C 0.19533(16) 0.3759(3) 0.5370(2) 0.0391(10) Uani 1 1 d . . . . . H25A H 0.1580 0.3718 0.5116 0.047 Uiso 1 1 calc R U . . . H25B H 0.2101 0.3013 0.5667 0.047 Uiso 1 1 calc R U . . . C26 C 0.20852(14) 0.3859(3) 0.4769(2) 0.0269(8) Uani 1 1 d . . . . . H26A H 0.1943 0.3160 0.4422 0.032 Uiso 1 1 calc R U . . . H26B H 0.2459 0.3844 0.5023 0.032 Uiso 1 1 calc R U . . . C31 C 0.1657(2) 0.4023(5) 0.2805(4) 0.0197(12) Uani 0.620(7) 1 d D . P A 1 H31A H 0.1556 0.4455 0.2324 0.024 Uiso 0.620(7) 1 calc R U P A 1 C32 C 0.1162(2) 0.3621(7) 0.2706(5) 0.0225(16) Uani 0.620(7) 1 d D . P A 1 H32A H 0.1237 0.3220 0.3178 0.027 Uiso 0.620(7) 1 calc R U P A 1 H32B H 0.0950 0.4333 0.2623 0.027 Uiso 0.620(7) 1 calc R U P A 1 C33 C 0.0868(2) 0.2767(5) 0.2043(4) 0.0354(17) Uani 0.620(7) 1 d D . P A 1 H33A H 0.0574 0.2450 0.2047 0.042 Uiso 0.620(7) 1 calc R U P A 1 H33B H 0.0733 0.3218 0.1563 0.042 Uiso 0.620(7) 1 calc R U P A 1 C34 C 0.1181(2) 0.1726(6) 0.2057(5) 0.046(2) Uani 0.620(7) 1 d D . P A 1 H34A H 0.1249 0.1172 0.2472 0.055 Uiso 0.620(7) 1 calc R U P A 1 H34B H 0.0981 0.1282 0.1570 0.055 Uiso 0.620(7) 1 calc R U P A 1 C35 C 0.1679(2) 0.2106(7) 0.2172(4) 0.0418(19) Uani 0.620(7) 1 d D . P A 1 H35A H 0.1612 0.2510 0.1705 0.050 Uiso 0.620(7) 1 calc R U P A 1 H35B H 0.1887 0.1385 0.2255 0.050 Uiso 0.620(7) 1 calc R U P A 1 C36 C 0.1976(2) 0.2950(5) 0.2845(4) 0.043(2) Uani 0.620(7) 1 d D . P A 1 H36A H 0.2278 0.3249 0.2858 0.052 Uiso 0.620(7) 1 calc R U P A 1 H36B H 0.2098 0.2502 0.3322 0.052 Uiso 0.620(7) 1 calc R U P A 1 C31A C 0.1768(4) 0.3735(9) 0.3050(5) 0.024(3) Uiso 0.380(7) 1 d D . P A 2 H31B H 0.1992 0.3087 0.3407 0.029 Uiso 0.380(7) 1 calc R U P A 2 C32A C 0.1241(4) 0.3375(10) 0.2832(8) 0.031(5) Uiso 0.380(7) 1 d D . P A 2 H32C H 0.1233 0.3337 0.3299 0.037 Uiso 0.380(7) 1 calc R U P A 2 H32D H 0.0996 0.4001 0.2497 0.037 Uiso 0.380(7) 1 calc R U P A 2 C33A C 0.1072(4) 0.2183(8) 0.2430(5) 0.031(2) Uiso 0.380(7) 1 d D . P A 2 H33C H 0.0711 0.2049 0.2250 0.037 Uiso 0.380(7) 1 calc R U P A 2 H33D H 0.1276 0.1537 0.2796 0.037 Uiso 0.380(7) 1 calc R U P A 2 C34A C 0.1129(4) 0.2111(10) 0.1758(6) 0.036(3) Uiso 0.380(7) 1 d D . P A 2 H34C H 0.1065 0.1275 0.1569 0.044 Uiso 0.380(7) 1 calc R U P A 2 H34D H 0.0867 0.2626 0.1344 0.044 Uiso 0.380(7) 1 calc R U P A 2 C35A C 0.1642(4) 0.2492(9) 0.1944(6) 0.040(4) Uiso 0.380(7) 1 d D . P A 2 H35C H 0.1627 0.2582 0.1461 0.048 Uiso 0.380(7) 1 calc R U P A 2 H35D H 0.1888 0.1844 0.2240 0.048 Uiso 0.380(7) 1 calc R U P A 2 C36A C 0.1839(4) 0.3645(8) 0.2387(5) 0.034(3) Uiso 0.380(7) 1 d D . P A 2 H36C H 0.1661 0.4327 0.2036 0.040 Uiso 0.380(7) 1 calc R U P A 2 H36D H 0.2205 0.3719 0.2586 0.040 Uiso 0.380(7) 1 calc R U P A 2 C1S C 0.0000 0.3896(5) 0.2500 0.0495(17) Uani 1 2 d S T P . . H1S H 0.0000 0.3043 0.2500 0.059 Uiso 1 2 calc R U P . . C2S C 0.01865(17) 0.4507(4) 0.3172(3) 0.0444(10) Uani 1 1 d . . . . . H2S H 0.0315 0.4080 0.3635 0.053 Uiso 1 1 calc R U . . . C3S C 0.01854(16) 0.5743(4) 0.3168(2) 0.0421(10) Uani 1 1 d . . . . . H3S H 0.0313 0.6171 0.3631 0.050 Uiso 1 1 calc R U . . . C4S C 0.0000 0.6355(5) 0.2500 0.0390(14) Uani 1 2 d S T P . . H4S H 0.0000 0.7207 0.2500 0.047 Uiso 1 2 calc R U P . . C5S C 0.51230(16) 0.8852(3) 0.5277(2) 0.0419(10) Uani 1 1 d . . . . . H5S H 0.5209 0.8057 0.5470 0.050 Uiso 1 1 calc R U . . . C6S C 0.54924(15) 0.9600(3) 0.5342(2) 0.0397(9) Uani 1 1 d . . . . . H6S H 0.5832 0.9320 0.5577 0.048 Uiso 1 1 calc R U . . . C7S C 0.53710(16) 1.0756(3) 0.5067(2) 0.0379(9) Uani 1 1 d . . . . . H7S H 0.5626 1.1278 0.5115 0.045 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 0.01276(5) 0.02204(6) 0.01985(6) 0.00107(6) 0.00682(4) 0.00012(5) P1 0.0138(3) 0.0188(4) 0.0193(3) -0.0003(3) 0.0082(3) -0.0008(3) C1 0.0203(13) 0.0148(12) 0.0114(11) 0.0035(12) 0.0101(11) 0.0035(12) C2 0.0179(17) 0.0176(14) 0.0199(16) -0.0010(12) 0.0105(14) -0.0003(12) C3 0.0198(18) 0.0222(15) 0.0273(18) 0.0069(13) 0.0121(16) -0.0004(12) C4 0.0248(16) 0.0334(18) 0.0175(14) 0.0008(14) 0.0134(13) 0.0007(14) C5 0.0238(16) 0.0327(17) 0.0148(13) -0.0010(14) 0.0059(12) 0.0000(14) C6 0.0121(13) 0.0302(15) 0.0241(14) 0.0009(15) 0.0085(12) 0.0001(14) C7 0.0194(19) 0.0256(16) 0.0253(18) -0.0020(13) 0.0119(16) -0.0068(13) C8 0.0196(18) 0.0166(14) 0.0243(17) 0.0007(12) 0.0106(15) 0.0006(12) C9 0.0197(19) 0.0234(15) 0.0253(18) 0.0013(13) 0.0116(16) 0.0054(13) C10 0.025(2) 0.0253(16) 0.0259(18) -0.0070(13) 0.0158(16) -0.0019(13) C11 0.0219(18) 0.0287(17) 0.0227(17) 0.0068(13) 0.0127(15) 0.0049(13) C12 0.025(2) 0.041(2) 0.035(2) 0.0126(17) 0.0190(18) 0.0035(15) C13 0.033(2) 0.037(2) 0.037(2) 0.0141(17) 0.0181(19) -0.0004(16) C14 0.041(2) 0.0335(19) 0.032(2) 0.0144(16) 0.018(2) 0.0093(16) C15 0.050(3) 0.054(2) 0.050(3) 0.031(2) 0.037(2) 0.033(2) C16 0.028(2) 0.044(2) 0.042(2) 0.0173(18) 0.025(2) 0.0142(16) C21 0.0167(13) 0.0183(13) 0.0224(13) 0.0017(13) 0.0097(12) -0.0005(13) C22 0.032(2) 0.0178(15) 0.0283(19) -0.0008(13) 0.0168(17) -0.0009(13) C23 0.047(3) 0.036(2) 0.035(2) -0.0052(16) 0.027(2) -0.0015(17) C24 0.056(3) 0.048(2) 0.0293(18) 0.0030(19) 0.0255(19) -0.006(2) C25 0.046(3) 0.0316(19) 0.034(2) 0.0104(16) 0.017(2) -0.0077(17) C26 0.029(2) 0.0194(15) 0.0260(19) 0.0037(13) 0.0112(17) -0.0016(13) C31 0.020(3) 0.019(3) 0.018(3) -0.001(2) 0.008(3) -0.001(2) C32 0.010(3) 0.019(3) 0.029(3) -0.005(3) 0.005(3) -0.002(3) C33 0.028(3) 0.043(4) 0.033(4) -0.018(3) 0.016(3) -0.016(3) C34 0.041(4) 0.035(4) 0.048(5) -0.020(4) 0.015(4) -0.014(3) C35 0.051(5) 0.037(4) 0.047(5) -0.021(4) 0.033(4) -0.002(3) C36 0.022(3) 0.040(4) 0.058(5) -0.029(3) 0.016(3) -0.005(3) C1S 0.059(5) 0.028(3) 0.073(5) 0.000 0.044(4) 0.000 C2S 0.047(3) 0.048(2) 0.046(3) 0.0098(19) 0.030(2) 0.0074(19) C3S 0.039(3) 0.047(2) 0.045(3) -0.0075(19) 0.026(2) -0.0032(18) C4S 0.042(4) 0.031(3) 0.053(4) 0.000 0.032(3) 0.000 C5S 0.054(3) 0.0235(17) 0.053(2) 0.0087(17) 0.032(2) 0.0026(17) C6S 0.035(2) 0.038(2) 0.047(2) 0.0097(17) 0.024(2) 0.0051(16) C7S 0.046(3) 0.0306(19) 0.040(2) -0.0009(16) 0.025(2) -0.0105(17) 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 C1 Au1 P1 177.90(8) . . C31A P1 C21 101.5(3) . . C31A P1 C11 118.3(4) . . C21 P1 C11 105.34(14) . . C21 P1 C31 109.3(2) . . C11 P1 C31 101.6(2) . . C31A P1 Au1 108.6(3) . . C21 P1 Au1 112.28(9) . . C11 P1 Au1 110.62(11) . . C31 P1 Au1 116.61(16) . . C8 C1 C2 108.6(2) . . C8 C1 Au1 113.78(19) . . C2 C1 Au1 113.25(19) . . C8 C1 H1A 106.9 . . C2 C1 H1A 106.9 . . Au1 C1 H1A 106.9 . . C3 C2 C9 108.5(3) . . C3 C2 C1 110.0(2) . . C9 C2 C1 109.9(2) . . C3 C2 H2A 109.5 . . C9 C2 H2A 109.5 . . C1 C2 H2A 109.5 . . C2 C3 C4 109.5(2) . . C2 C3 H3A 109.8 . . C4 C3 H3A 109.8 . . C2 C3 H3B 109.8 . . C4 C3 H3B 109.8 . . H3A C3 H3B 108.2 . . C10 C4 C5 109.1(3) . . C10 C4 C3 109.7(2) . . C5 C4 C3 109.4(3) . . C10 C4 H4A 109.5 . . C5 C4 H4A 109.5 . . C3 C4 H4A 109.5 . . C6 C5 C4 110.1(2) . . C6 C5 H5A 109.6 . . C4 C5 H5A 109.6 . . C6 C5 H5B 109.6 . . C4 C5 H5B 109.6 . . H5A C5 H5B 108.2 . . C5 C6 C7 108.8(3) . . C5 C6 C9 109.0(3) . . C7 C6 C9 109.1(2) . . C5 C6 H6A 110.0 . . C7 C6 H6A 110.0 . . C9 C6 H6A 110.0 . . C6 C7 C8 110.3(2) . . C6 C7 H7A 109.6 . . C8 C7 H7A 109.6 . . C6 C7 H7B 109.6 . . C8 C7 H7B 109.6 . . H7A C7 H7B 108.1 . . C1 C8 C10 110.4(2) . . C1 C8 C7 109.8(2) . . C10 C8 C7 108.5(3) . . C1 C8 H8A 109.4 . . C10 C8 H8A 109.4 . . C7 C8 H8A 109.4 . . C6 C9 C2 110.0(2) . . C6 C9 H9A 109.7 . . C2 C9 H9A 109.7 . . C6 C9 H9B 109.7 . . C2 C9 H9B 109.7 . . H9A C9 H9B 108.2 . . C8 C10 C4 109.8(3) . . C8 C10 H10A 109.7 . . C4 C10 H10A 109.7 . . C8 C10 H10B 109.7 . . C4 C10 H10B 109.7 . . H10A C10 H10B 108.2 . . C12 C11 C16 111.8(3) . . C12 C11 P1 112.4(2) . . C16 C11 P1 116.2(2) . . C12 C11 H11A 105.1 . . C16 C11 H11A 105.1 . . P1 C11 H11A 105.1 . . C11 C12 C13 111.3(3) . . C11 C12 H12A 109.4 . . C13 C12 H12A 109.4 . . C11 C12 H12B 109.4 . . C13 C12 H12B 109.4 . . H12A C12 H12B 108.0 . . C14 C13 C12 111.3(3) . . C14 C13 H13A 109.4 . . C12 C13 H13A 109.4 . . C14 C13 H13B 109.4 . . C12 C13 H13B 109.4 . . H13A C13 H13B 108.0 . . C13 C14 C15 111.4(3) . . C13 C14 H14A 109.3 . . C15 C14 H14A 109.3 . . C13 C14 H14B 109.3 . . C15 C14 H14B 109.3 . . H14A C14 H14B 108.0 . . C14 C15 C16 111.8(3) . . C14 C15 H15A 109.2 . . C16 C15 H15A 109.2 . . C14 C15 H15B 109.2 . . C16 C15 H15B 109.2 . . H15A C15 H15B 107.9 . . C11 C16 C15 111.0(3) . . C11 C16 H16A 109.4 . . C15 C16 H16A 109.4 . . C11 C16 H16B 109.4 . . C15 C16 H16B 109.4 . . H16A C16 H16B 108.0 . . C26 C21 C22 109.5(2) . . C26 C21 P1 110.3(2) . . C22 C21 P1 111.2(2) . . C26 C21 H21A 108.6 . . C22 C21 H21A 108.6 . . P1 C21 H21A 108.6 . . C23 C22 C21 111.5(3) . . C23 C22 H22A 109.3 . . C21 C22 H22A 109.3 . . C23 C22 H22B 109.3 . . C21 C22 H22B 109.3 . . H22A C22 H22B 108.0 . . C24 C23 C22 111.6(3) . . C24 C23 H23A 109.3 . . C22 C23 H23A 109.3 . . C24 C23 H23B 109.3 . . C22 C23 H23B 109.3 . . H23A C23 H23B 108.0 . . C25 C24 C23 111.1(3) . . C25 C24 H24A 109.4 . . C23 C24 H24A 109.4 . . C25 C24 H24B 109.4 . . C23 C24 H24B 109.4 . . H24A C24 H24B 108.0 . . C24 C25 C26 110.3(3) . . C24 C25 H25A 109.6 . . C26 C25 H25A 109.6 . . C24 C25 H25B 109.6 . . C26 C25 H25B 109.6 . . H25A C25 H25B 108.1 . . C25 C26 C21 111.5(3) . . C25 C26 H26A 109.3 . . C21 C26 H26A 109.3 . . C25 C26 H26B 109.3 . . C21 C26 H26B 109.3 . . H26A C26 H26B 108.0 . . C32 C31 C36 111.5(5) . . C32 C31 P1 116.3(4) . . C36 C31 P1 111.5(4) . . C32 C31 H31A 105.5 . . C36 C31 H31A 105.5 . . P1 C31 H31A 105.5 . . C33 C32 C31 112.3(5) . . C33 C32 H32A 109.1 . . C31 C32 H32A 109.1 . . C33 C32 H32B 109.1 . . C31 C32 H32B 109.1 . . H32A C32 H32B 107.9 . . C34 C33 C32 113.6(5) . . C34 C33 H33A 108.8 . . C32 C33 H33A 108.8 . . C34 C33 H33B 108.8 . . C32 C33 H33B 108.8 . . H33A C33 H33B 107.7 . . C35 C34 C33 113.2(5) . . C35 C34 H34A 108.9 . . C33 C34 H34A 108.9 . . C35 C34 H34B 108.9 . . C33 C34 H34B 108.9 . . H34A C34 H34B 107.8 . . C34 C35 C36 112.4(5) . . C34 C35 H35A 109.1 . . C36 C35 H35A 109.1 . . C34 C35 H35B 109.1 . . C36 C35 H35B 109.1 . . H35A C35 H35B 107.8 . . C35 C36 C31 112.3(5) . . C35 C36 H36A 109.1 . . C31 C36 H36A 109.1 . . C35 C36 H36B 109.1 . . C31 C36 H36B 109.1 . . H36A C36 H36B 107.9 . . C32A C31A C36A 112.7(8) . . C32A C31A P1 119.0(7) . . C36A C31A P1 111.3(6) . . C32A C31A H31B 104.0 . . C36A C31A H31B 104.0 . . P1 C31A H31B 104.0 . . C33A C32A C31A 113.3(8) . . C33A C32A H32C 108.9 . . C31A C32A H32C 108.9 . . C33A C32A H32D 108.9 . . C31A C32A H32D 108.9 . . H32C C32A H32D 107.7 . . C32A C33A C34A 112.6(8) . . C32A C33A H33C 109.1 . . C34A C33A H33C 109.1 . . C32A C33A H33D 109.1 . . C34A C33A H33D 109.1 . . H33C C33A H33D 107.8 . . C35A C34A C33A 113.5(8) . . C35A C34A H34C 108.9 . . C33A C34A H34C 108.9 . . C35A C34A H34D 108.9 . . C33A C34A H34D 108.9 . . H34C C34A H34D 107.7 . . C34A C35A C36A 115.0(8) . . C34A C35A H35C 108.5 . . C36A C35A H35C 108.5 . . C34A C35A H35D 108.5 . . C36A C35A H35D 108.5 . . H35C C35A H35D 107.5 . . C35A C36A C31A 113.7(7) . . C35A C36A H36C 108.8 . . C31A C36A H36C 108.8 . . C35A C36A H36D 108.8 . . C31A C36A H36D 108.8 . . H36C C36A H36D 107.7 . . C2S C1S C2S 120.6(5) . 2 C2S C1S H1S 119.7 . . C2S C1S H1S 119.7 2 . C1S C2S C3S 119.5(4) . . C1S C2S H2S 120.3 . . C3S C2S H2S 120.3 . . C4S C3S C2S 120.1(4) . . C4S C3S H3S 119.9 . . C2S C3S H3S 119.9 . . C3S C4S C3S 120.3(5) 2 . C3S C4S H4S 119.9 2 . C3S C4S H4S 119.9 . . C6S C5S C7S 120.5(3) . 5_676 C6S C5S H5S 119.8 . . C7S C5S H5S 119.8 5_676 . C5S C6S C7S 120.0(4) . . C5S C6S H6S 120.0 . . C7S C6S H6S 120.0 . . C5S C7S C6S 119.5(4) 5_676 . C5S C7S H7S 120.3 5_676 . C6S C7S H7S 120.3 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Au1 C1 2.093(3) . Au1 P1 2.3060(8) . P1 C31A 1.832(9) . P1 C21 1.847(3) . P1 C11 1.847(3) . P1 C31 1.874(5) . C1 C8 1.526(4) . C1 C2 1.551(4) . C1 H1A 1.0000 . C2 C3 1.534(5) . C2 C9 1.542(4) . C2 H2A 1.0000 . C3 C4 1.534(4) . C3 H3A 0.9900 . C3 H3B 0.9900 . C4 C10 1.530(4) . C4 C5 1.534(4) . C4 H4A 1.0000 . C5 C6 1.529(4) . C5 H5A 0.9900 . C5 H5B 0.9900 . C6 C7 1.535(4) . C6 C9 1.536(4) . C6 H6A 1.0000 . C7 C8 1.540(4) . C7 H7A 0.9900 . C7 H7B 0.9900 . C8 C10 1.530(5) . C8 H8A 1.0000 . C9 H9A 0.9900 . C9 H9B 0.9900 . C10 H10A 0.9900 . C10 H10B 0.9900 . C11 C12 1.518(4) . C11 C16 1.522(5) . C11 H11A 1.0000 . C12 C13 1.534(5) . C12 H12A 0.9900 . C12 H12B 0.9900 . C13 C14 1.502(5) . C13 H13A 0.9900 . C13 H13B 0.9900 . C14 C15 1.513(5) . C14 H14A 0.9900 . C14 H14B 0.9900 . C15 C16 1.528(5) . C15 H15A 0.9900 . C15 H15B 0.9900 . C16 H16A 0.9900 . C16 H16B 0.9900 . C21 C26 1.539(4) . C21 C22 1.540(4) . C21 H21A 1.0000 . C22 C23 1.526(5) . C22 H22A 0.9900 . C22 H22B 0.9900 . C23 C24 1.520(5) . C23 H23A 0.9900 . C23 H23B 0.9900 . C24 C25 1.517(5) . C24 H24A 0.9900 . C24 H24B 0.9900 . C25 C26 1.527(5) . C25 H25A 0.9900 . C25 H25B 0.9900 . C26 H26A 0.9900 . C26 H26B 0.9900 . C31 C32 1.515(6) . C31 C36 1.533(7) . C31 H31A 1.0000 . C32 C33 1.512(6) . C32 H32A 0.9900 . C32 H32B 0.9900 . C33 C34 1.509(7) . C33 H33A 0.9900 . C33 H33B 0.9900 . C34 C35 1.506(8) . C34 H34A 0.9900 . C34 H34B 0.9900 . C35 C36 1.520(7) . C35 H35A 0.9900 . C35 H35B 0.9900 . C36 H36A 0.9900 . C36 H36B 0.9900 . C31A C32A 1.512(8) . C31A C36A 1.525(9) . C31A H31B 1.0000 . C32A C33A 1.506(9) . C32A H32C 0.9900 . C32A H32D 0.9900 . C33A C34A 1.513(9) . C33A H33C 0.9900 . C33A H33D 0.9900 . C34A C35A 1.498(9) . C34A H34C 0.9900 . C34A H34D 0.9900 . C35A C36A 1.507(9) . C35A H35C 0.9900 . C35A H35D 0.9900 . C36A H36C 0.9900 . C36A H36D 0.9900 . C1S C2S 1.374(5) . C1S C2S 1.374(5) 2 C1S H1S 0.9500 . C2S C3S 1.378(5) . C2S H2S 0.9500 . C3S C4S 1.369(5) . C3S H3S 0.9500 . C4S C3S 1.369(5) 2 C4S H4S 0.9500 . C5S C6S 1.372(5) . C5S C7S 1.377(6) 5_676 C5S H5S 0.9500 . C6S C7S 1.377(5) . C6S H6S 0.9500 . C7S C5S 1.377(6) 5_676 C7S H7S 0.9500 . 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_4 C8 C1 C2 C3 59.4(3) . . Au1 C1 C2 C3 -68.0(3) . . C8 C1 C2 C9 -59.9(3) . . Au1 C1 C2 C9 172.66(19) . . C9 C2 C3 C4 60.6(3) . . C1 C2 C3 C4 -59.6(3) . . C2 C3 C4 C10 59.2(3) . . C2 C3 C4 C5 -60.5(3) . . C10 C4 C5 C6 -60.1(3) . . C3 C4 C5 C6 59.8(3) . . C4 C5 C6 C7 59.5(3) . . C4 C5 C6 C9 -59.4(3) . . C5 C6 C7 C8 -59.7(3) . . C9 C6 C7 C8 59.1(3) . . C2 C1 C8 C10 -59.5(3) . . Au1 C1 C8 C10 67.6(3) . . C2 C1 C8 C7 60.1(3) . . Au1 C1 C8 C7 -172.77(19) . . C6 C7 C8 C1 -60.7(3) . . C6 C7 C8 C10 60.1(3) . . C5 C6 C9 C2 60.1(3) . . C7 C6 C9 C2 -58.7(3) . . C3 C2 C9 C6 -60.7(3) . . C1 C2 C9 C6 59.6(3) . . C1 C8 C10 C4 60.1(3) . . C7 C8 C10 C4 -60.3(3) . . C5 C4 C10 C8 60.6(3) . . C3 C4 C10 C8 -59.2(3) . . C31A P1 C11 C12 -74.2(4) . . C21 P1 C11 C12 173.4(2) . . C31 P1 C11 C12 -72.6(3) . . Au1 P1 C11 C12 51.9(3) . . C31A P1 C11 C16 56.3(4) . . C21 P1 C11 C16 -56.1(3) . . C31 P1 C11 C16 57.9(3) . . Au1 P1 C11 C16 -177.6(2) . . C16 C11 C12 C13 54.2(4) . . P1 C11 C12 C13 -173.0(3) . . C11 C12 C13 C14 -55.1(4) . . C12 C13 C14 C15 55.7(5) . . C13 C14 C15 C16 -55.8(5) . . C12 C11 C16 C15 -53.8(4) . . P1 C11 C16 C15 175.3(3) . . C14 C15 C16 C11 54.5(5) . . C31A P1 C21 C26 57.8(4) . . C11 P1 C21 C26 -178.4(2) . . C31 P1 C21 C26 73.1(3) . . Au1 P1 C21 C26 -57.9(2) . . C31A P1 C21 C22 179.5(4) . . C11 P1 C21 C22 -56.7(2) . . C31 P1 C21 C22 -165.2(3) . . Au1 P1 C21 C22 63.7(2) . . C26 C21 C22 C23 -54.9(4) . . P1 C21 C22 C23 -177.0(2) . . C21 C22 C23 C24 55.2(4) . . C22 C23 C24 C25 -56.0(4) . . C23 C24 C25 C26 56.9(4) . . C24 C25 C26 C21 -57.9(4) . . C22 C21 C26 C25 56.6(3) . . P1 C21 C26 C25 179.3(2) . . C21 P1 C31 C32 22.2(6) . . C11 P1 C31 C32 -88.8(6) . . Au1 P1 C31 C32 150.9(5) . . C21 P1 C31 C36 -107.3(5) . . C11 P1 C31 C36 141.7(5) . . Au1 P1 C31 C36 21.4(5) . . C36 C31 C32 C33 -52.3(9) . . P1 C31 C32 C33 178.2(5) . . C31 C32 C33 C34 51.1(10) . . C32 C33 C34 C35 -49.9(9) . . C33 C34 C35 C36 50.2(9) . . C34 C35 C36 C31 -52.1(9) . . C32 C31 C36 C35 53.2(8) . . P1 C31 C36 C35 -174.9(5) . . C21 P1 C31A C32A 43.2(9) . . C11 P1 C31A C32A -71.3(9) . . Au1 P1 C31A C32A 161.7(8) . . C21 P1 C31A C36A 176.8(7) . . C11 P1 C31A C36A 62.3(8) . . Au1 P1 C31A C36A -64.7(8) . . C36A C31A C32A C33A 50.5(14) . . P1 C31A C32A C33A -176.6(8) . . C31A C32A C33A C34A -52.1(14) . . C32A C33A C34A C35A 49.7(13) . . C33A C34A C35A C36A -46.7(13) . . C34A C35A C36A C31A 45.1(13) . . C32A C31A C36A C35A -46.5(13) . . P1 C31A C36A C35A 176.9(8) . . C2S C1S C2S C3S 0.0(3) 2 . C1S C2S C3S C4S -0.1(6) . . C2S C3S C4S C3S 0.0(3) . 2 C7S C5S C6S C7S 0.5(7) 5_676 . C5S C6S C7S C5S -0.5(7) . 5_676