#------------------------------------------------------------------------------ #$Date: 2025-01-10 01:45:50 +0200 (Fri, 10 Jan 2025) $ #$Revision: 297250 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573652.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_1573652 _journal_paper_doi 10.1039/D4DT03036B _chemical_formula_moiety 'C15 H22 Au O P' _chemical_formula_sum 'C15 H22 Au O P' _chemical_formula_weight 446.26 _space_group_crystal_system orthorhombic _space_group_IT_number 29 _space_group_name_Hall 'P -2a -2ab' _space_group_name_H-M_alt 'P b 21 a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2024-05-06 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-07-24 deposited with the CCDC. 2025-01-09 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 16.9003(5) _cell_length_b 9.8370(4) _cell_length_c 16.6364(10) _cell_measurement_reflns_used 5663 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 24.7690 _cell_measurement_theta_min 2.1090 _cell_volume 2765.8(2) _computing_cell_refinement 'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _diffrn_ambient_environment 'Diamond Anvil Cell filled with n-pentane/i-pentane 1:1 mixture' _diffrn_ambient_pressure 1940000 _diffrn_ambient_temperature 293(2) _diffrn_crystal_treatment 'pressurized rapidly in n-pentane/i-pentane 1:1 mixture as a hydrostatic medium' _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.0128 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 0.724 _diffrn_measured_fraction_theta_max 0.594 _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 -28.00 3.00 1.00 120.00 -- 22.04 39.00 167.00 31 2 \w -42.00 32.00 1.00 120.00 -- 22.04 26.00 -8.00 74 3 \w 59.00 86.00 1.00 120.00 -- 22.04-160.00 60.00 27 4 \w 20.00 56.00 1.00 120.00 -- 22.04-114.00 45.00 36 5 \w -8.00 36.00 1.00 120.00 -- 22.04 -67.00-157.00 44 6 \w -30.00 12.00 1.00 120.00 -- -22.19 67.00 157.00 42 7 \w -39.00 -14.00 1.00 120.00 -- -22.19 97.00 -35.00 25 8 \w -82.00 -11.00 1.00 120.00 -- -22.19 114.00 135.00 71 9 \w -59.00 11.00 1.00 120.00 -- -22.19 67.00 -23.00 70 10 \w -70.00 -43.00 1.00 120.00 -- -22.19 137.00 114.00 27 11 \w -32.00 20.00 1.00 120.00 -- -22.19 -26.00 8.00 52 12 \w -108.00 -73.00 1.00 120.00 -- -22.19-160.00-120.00 35 13 \w -43.00 -16.00 1.00 120.00 -- -22.19 114.00 -45.00 27 14 \w -13.00 14.00 1.00 120.00 -- -22.19 39.00 167.00 27 15 \w -23.00 2.00 1.00 120.00 -- -22.19 0.00-150.00 25 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Single source at offset/far, Eos' _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support 'Diamond Anvil Cell, effective opening angle 38.5 deg.' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0041292330 _diffrn_orient_matrix_UB_12 0.0335712297 _diffrn_orient_matrix_UB_13 0.0268301426 _diffrn_orient_matrix_UB_21 -0.0328365506 _diffrn_orient_matrix_UB_22 -0.0044038301 _diffrn_orient_matrix_UB_23 -0.0032563803 _diffrn_orient_matrix_UB_31 0.0001498909 _diffrn_orient_matrix_UB_32 -0.0456843100 _diffrn_orient_matrix_UB_33 0.0200180236 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Ag K\a' _diffrn_radiation_wavelength 0.56087 _diffrn_reflns_av_R_equivalents 0.0652 _diffrn_reflns_av_unetI/netI 0.0935 _diffrn_reflns_Laue_measured_fraction_full 0.724 _diffrn_reflns_Laue_measured_fraction_max 0.594 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 17169 _diffrn_reflns_point_group_measured_fraction_full 0.653 _diffrn_reflns_point_group_measured_fraction_max 0.490 _diffrn_reflns_theta_full 19.665 _diffrn_reflns_theta_max 25.609 _diffrn_reflns_theta_min 1.902 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Ag) X-ray Source' _exptl_absorpt_coefficient_mu 5.806 _exptl_absorpt_correction_T_max 0.65468 _exptl_absorpt_correction_T_min 0.64727 _exptl_absorpt_correction_type sphere _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) Spherical absorption correction using equivalent radius and absorption coefficient. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear violet' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary violet _exptl_crystal_density_diffrn 2.143 _exptl_crystal_description needle _exptl_crystal_F_000 1712 _exptl_crystal_preparation 'Mounted in a Diamond-Anvil Cell using n-pentane/i-pentane 1:1 mixture as pressure medium.,Luminescent' _exptl_crystal_pressure_history 'Pressurized to 1.94 GPa and left to stabilize over ? hours.' _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: n-pentane/dichloromethane' _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_size_rad 0.400 _refine_diff_density_max 1.242 _refine_diff_density_min -0.843 _refine_diff_density_rms 0.183 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.70(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.993 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 334 _refine_ls_number_reflns 5195 _refine_ls_number_restraints 229 _refine_ls_restrained_S_all 0.974 _refine_ls_R_factor_all 0.1070 _refine_ls_R_factor_gt 0.0477 _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^)+(0.0164P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0524 _refine_ls_wR_factor_ref 0.0626 _reflns_Friedel_coverage 0.569 _reflns_Friedel_fraction_full 0.572 _reflns_Friedel_fraction_max 0.375 _reflns_number_gt 3275 _reflns_number_total 5195 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4dt03036b2.cif _cod_data_source_block appr6_1p94GPa _cod_database_code 1573652 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula C15H25OPAu _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. ; _diffrn_orient_matrix_axis[1] matrixX _diffrn_orient_matrix_axis[2] matrixY _diffrn_orient_matrix_axis[3] matrixZ _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.30(3) 0.70(3) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 3. Uiso/Uaniso restraints and constraints C21 \\sim C22 \\sim C23 \\sim C28 \\sim C24 \\sim C25 \\sim C27 \\sim C26 \\sim O2 \\sim C29: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A C1 \\sim C2 \\sim C3 \\sim C8 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim O1 \\sim C9: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A C15 \\sim C14 \\sim P1 \\sim C10 \\sim C11 \\sim C12 \\sim C13: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A 4. Rigid body (RIGU) restrains C28, C27, C26, C23, C24, C25 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C3, C4, C5, C6, C7, C8 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5.a Secondary CH2 refined with riding coordinates: C10(H10A,H10B), C30(H30A,H30B), C32(H32A,H32B), C12(H12A,H12B), C14(H14A, H14B), C34(H34A,H34B) 5.b Aromatic/amide H refined with riding coordinates: C27(H27), C24(H24), C28(H28), C25(H25), C7(H7), C8(H8), C4(H4), C5(H5) 5.c Idealised Me refined as rotating group: C11(H11A,H11B,H11C), C31(H31A,H31B,H31C), C9(H9A,H9B,H9C), C35(H35A,H35B, H35C), C33(H33A,H33B,H33C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C29(H29A, H29B,H29C) ; _shelx_res_file ; TITL appr6_1p94GPa in Pb21a #29 appr6_1p94GPa.res created by SHELXL-2018/3 at 15:54:08 on 06-May-2024 REM reset to Pb21a #29 CELL 0.56087 16.900328 9.83698 16.636351 90 90 90 ZERR 8 0.000524 0.000406 0.000998 0 0 0 LATT -1 SYMM -X,0.5+Y,-Z SYMM 0.5+X,+Y,-Z SYMM 0.5-X,0.5+Y,+Z SFAC C H Au O P DISP Au -0.657 6.026 19723.5 DISP C 0.0013 0.0009 7.4 DISP H 0 0 0.7 DISP O 0.0058 0.0036 18.2 DISP P 0.0671 0.0586 203.6 UNIT 120 176 8 8 8 SIMU 0.04 0.08 1.7 C21 C22 C23 C28 C24 C25 C27 C26 O2 C29 SIMU 0.02 0.04 1.7 C1 C2 C3 C8 C4 C5 C6 C7 O1 C9 SIMU C15 C14 P1 C10 C11 C12 C13 RIGU C28 C27 C26 C23 C24 C25 RIGU C3 C4 C5 C6 C7 C8 L.S. 20 PLAN 6 CONF BOND MORE -1 BOND $H fmap 2 53 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 REM REM REM WGHT 0.016400 BASF 0.70420 FVAR 0.56276 AU2 3 0.633809 -0.009510 0.420001 11.00000 0.03679 0.02442 = 0.03101 0.00414 -0.00155 -0.00090 AU1 3 0.377850 0.708810 0.077961 11.00000 0.03479 0.02575 = 0.03140 0.00447 0.00189 -0.00102 P1 5 0.377696 0.904226 0.005524 11.00000 0.02360 0.01838 = 0.03432 -0.00070 0.00136 -0.00006 P2 5 0.628400 -0.200656 0.497513 11.00000 0.03605 0.02503 = 0.01672 0.00041 -0.00225 -0.00081 C23 1 0.634426 0.416370 0.304423 11.00000 0.03812 0.02972 = 0.02468 -0.00212 0.00201 -0.00716 C21 1 0.634725 0.170221 0.365887 11.00000 0.02433 0.02653 = 0.04444 0.01660 0.00054 -0.00665 C26 1 0.635813 0.674497 0.232718 11.00000 0.04428 0.02017 = 0.02814 0.00153 0.00131 -0.01095 C22 1 0.634684 0.282866 0.339197 11.00000 0.03443 0.01242 = 0.04861 0.00181 0.00930 -0.00487 O2 4 0.642364 0.796939 0.195240 11.00000 0.05784 0.02505 = 0.04817 0.01126 -0.00887 0.00319 C1 1 0.379993 0.525909 0.136276 11.00000 0.04412 0.03158 = 0.01775 -0.00905 0.00277 0.00006 C2 1 0.378007 0.413073 0.157796 11.00000 0.04053 0.03861 = 0.00741 -0.00439 0.00113 -0.00231 C27 1 0.564954 0.620652 0.260697 11.00000 0.03639 0.03503 = 0.02361 0.00693 0.00339 -0.00275 AFIX 43 H27 2 0.517644 0.667622 0.254078 11.00000 -1.20000 AFIX 0 C24 1 0.704919 0.472694 0.274608 11.00000 0.03009 0.02609 = 0.04139 -0.00425 -0.00434 -0.00469 AFIX 43 H24 2 0.751931 0.423921 0.278128 11.00000 -1.20000 AFIX 0 C28 1 0.566500 0.492183 0.299641 11.00000 0.02634 0.02932 = 0.04194 0.00342 -0.00475 -0.02179 AFIX 43 H28 2 0.520237 0.458608 0.322492 11.00000 -1.20000 AFIX 0 C25 1 0.704572 0.599930 0.240188 11.00000 0.03579 0.02315 = 0.04366 -0.00822 0.00382 -0.01167 AFIX 43 H25 2 0.751854 0.636548 0.221502 11.00000 -1.20000 AFIX 0 C7 1 0.449475 0.110796 0.271949 11.00000 0.03673 0.03269 = 0.03367 -0.00396 -0.00584 0.00184 AFIX 43 H7 2 0.493138 0.085910 0.302624 11.00000 -1.20000 AFIX 0 C8 1 0.446374 0.233274 0.238899 11.00000 0.02591 0.03663 = 0.02318 -0.00286 -0.00468 -0.00750 AFIX 43 H8 2 0.488965 0.291906 0.246041 11.00000 -1.20000 AFIX 0 C3 1 0.381320 0.278031 0.193519 11.00000 0.03825 0.02751 = 0.00614 -0.00057 0.00162 0.00450 C10 1 0.404147 0.869738 -0.098110 11.00000 0.03537 0.01302 = 0.05799 -0.00091 -0.00268 0.00109 AFIX 23 H10A 2 0.379155 0.936492 -0.132708 11.00000 -1.20000 H10B 2 0.460987 0.878362 -0.104390 11.00000 -1.20000 AFIX 0 C11 1 0.379223 0.731070 -0.123303 11.00000 0.03948 0.03458 = 0.04904 -0.00868 0.01565 -0.01264 AFIX 137 H11A 2 0.394839 0.715744 -0.178039 11.00000 -1.50000 H11B 2 0.322770 0.723239 -0.118879 11.00000 -1.50000 H11C 2 0.403978 0.664757 -0.089244 11.00000 -1.50000 AFIX 0 C31 1 0.664660 -0.038283 0.630568 11.00000 0.04115 0.03282 = 0.04056 -0.00283 -0.01599 0.01238 AFIX 137 H31A 2 0.676907 0.034160 0.593958 11.00000 -1.50000 H31B 2 0.697045 -0.030100 0.677728 11.00000 -1.50000 H31C 2 0.609883 -0.033134 0.645538 11.00000 -1.50000 AFIX 0 C30 1 0.680841 -0.175096 0.589860 11.00000 0.03934 0.03124 = 0.03491 0.00326 -0.00118 0.00417 AFIX 23 H30A 2 0.666735 -0.247363 0.626851 11.00000 -1.20000 H30B 2 0.737131 -0.182324 0.579303 11.00000 -1.20000 AFIX 0 O1 4 0.398275 -0.103600 0.299765 11.00000 0.07356 0.04110 = 0.04898 0.01734 -0.02703 -0.01162 C4 1 0.319941 0.183506 0.184145 11.00000 0.02956 0.04291 = 0.01315 0.00490 -0.00174 0.00221 AFIX 43 H4 2 0.275546 0.208535 0.154614 11.00000 -1.20000 AFIX 0 C32 1 0.669448 -0.351226 0.454432 11.00000 0.04878 0.03332 = 0.02493 0.00179 0.00217 0.00374 AFIX 23 H32A 2 0.646472 -0.365287 0.401652 11.00000 -1.20000 H32B 2 0.725990 -0.338883 0.447575 11.00000 -1.20000 AFIX 0 C12 1 0.281349 0.987226 -0.000107 11.00000 0.03348 0.03514 = 0.03613 -0.00649 -0.00516 0.01424 AFIX 23 H12A 2 0.264834 1.011110 0.053918 11.00000 -1.20000 H12B 2 0.287107 1.071102 -0.030202 11.00000 -1.20000 AFIX 0 C14 1 0.448252 1.037041 0.036107 11.00000 0.03509 0.04148 = 0.01507 0.00004 -0.00567 -0.00390 AFIX 23 H14A 2 0.442491 1.053045 0.093342 11.00000 -1.20000 H14B 2 0.501591 1.004164 0.026853 11.00000 -1.20000 AFIX 0 C9 1 0.345142 -0.207764 0.282447 11.00000 0.06188 0.02623 = 0.06302 0.00443 0.01344 -0.00894 AFIX 137 H9A 2 0.355252 -0.241965 0.229386 11.00000 -1.50000 H9B 2 0.292057 -0.173343 0.285170 11.00000 -1.50000 H9C 2 0.351489 -0.279791 0.320845 11.00000 -1.50000 AFIX 0 C35 1 0.475180 -0.268269 0.452946 11.00000 0.03041 0.03642 = 0.05901 0.00860 0.00201 -0.00747 AFIX 137 H35A 2 0.479403 -0.195753 0.414568 11.00000 -1.50000 H35B 2 0.421035 -0.277727 0.469472 11.00000 -1.50000 H35C 2 0.492845 -0.351578 0.428837 11.00000 -1.50000 AFIX 0 C34 1 0.527057 -0.235702 0.526860 11.00000 0.03523 0.03215 = 0.02676 -0.00346 -0.00800 0.00109 AFIX 23 H34A 2 0.526148 -0.312227 0.563619 11.00000 -1.20000 H34B 2 0.505508 -0.157385 0.554715 11.00000 -1.20000 AFIX 0 C6 1 0.388747 0.020982 0.261109 11.00000 0.04432 0.02944 = 0.03239 -0.00467 -0.00729 0.00047 C5 1 0.322735 0.056701 0.216505 11.00000 0.02924 0.03243 = 0.02364 -0.00165 0.00219 -0.01169 AFIX 43 H5 2 0.281432 -0.004431 0.208900 11.00000 -1.20000 AFIX 0 C33 1 0.654637 -0.479795 0.506742 11.00000 0.07411 0.01705 = 0.07152 0.00920 -0.00966 0.00656 AFIX 137 H33A 2 0.673329 -0.558803 0.478691 11.00000 -1.50000 H33B 2 0.598996 -0.488915 0.517029 11.00000 -1.50000 H33C 2 0.682446 -0.471018 0.556790 11.00000 -1.50000 AFIX 0 C15 1 0.437965 1.167951 -0.006979 11.00000 0.04025 0.04930 = 0.09741 0.00810 -0.01207 -0.01504 AFIX 137 H15A 2 0.437114 1.151687 -0.063870 11.00000 -1.50000 H15B 2 0.481109 1.227575 0.005906 11.00000 -1.50000 H15C 2 0.389018 1.209276 0.009157 11.00000 -1.50000 AFIX 0 C13 1 0.219005 0.906284 -0.037325 11.00000 0.03129 0.03253 = 0.07654 -0.00323 -0.01297 0.00228 AFIX 137 H13A 2 0.231412 0.891666 -0.092969 11.00000 -1.50000 H13B 2 0.169518 0.953665 -0.033116 11.00000 -1.50000 H13C 2 0.215052 0.820250 -0.010384 11.00000 -1.50000 AFIX 0 C29 1 0.575050 0.884113 0.198721 11.00000 0.07578 0.03716 = 0.07185 0.03285 0.01266 -0.00377 AFIX 137 H29A 2 0.530768 0.840138 0.173619 11.00000 -1.50000 H29B 2 0.586500 0.967458 0.171046 11.00000 -1.50000 H29C 2 0.562560 0.903437 0.253842 11.00000 -1.50000 AFIX 0 HKLF 4 REM appr6_1p94GPa in Pb21a #29 REM wR2 = 0.0626, GooF = S = 0.993, Restrained GooF = 0.974 for all data REM R1 = 0.0477 for 3275 Fo > 4sig(Fo) and 0.1070 for all 5195 data REM 334 parameters refined using 229 restraints END WGHT 0.0164 0.0000 REM Highest difference peak 1.242, deepest hole -0.843, 1-sigma level 0.183 Q1 1 0.3797 0.7102 -0.2390 11.00000 0.05 1.24 Q2 1 0.6346 -0.0067 0.7373 11.00000 0.05 1.00 Q3 1 0.6194 -0.0011 0.5766 11.00000 0.05 0.99 Q4 1 0.4197 0.7600 0.0839 11.00000 0.05 0.98 Q5 1 0.5824 0.0323 0.4195 11.00000 0.05 0.88 Q6 1 0.3169 0.7072 0.0755 11.00000 0.05 0.84 ; _shelx_res_checksum 8757 _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 1.241 _oxdiff_exptl_absorpt_empirical_full_min 0.790 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' 'x+1/2, y, -z' '-x+1/2, y+1/2, 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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Au2 Au 0.63381(2) -0.00951(4) 0.42000(5) 0.0307(2) Uani 1 1 d . . . . . Au1 Au 0.37785(2) 0.70881(4) 0.07796(5) 0.0306(2) Uani 1 1 d . . . . . P1 P 0.37770(18) 0.9042(8) 0.0055(4) 0.025(2) Uani 1 1 d . U . . . P2 P 0.62840(19) -0.2007(9) 0.4975(4) 0.026(2) Uani 1 1 d . . . . . C23 C 0.6344(7) 0.416(2) 0.3044(17) 0.031(4) Uani 1 1 d . U . . . C21 C 0.6347(7) 0.170(2) 0.3659(16) 0.032(6) Uani 1 1 d . U . . . C26 C 0.6358(8) 0.6745(19) 0.2327(14) 0.031(4) Uani 1 1 d . U . . . C22 C 0.6347(8) 0.283(2) 0.3392(16) 0.032(5) Uani 1 1 d . U . . . O2 O 0.6424(6) 0.7969(15) 0.1952(10) 0.044(4) Uani 1 1 d . U . . . C1 C 0.3800(8) 0.526(3) 0.1363(16) 0.031(6) Uani 1 1 d . U . . . C2 C 0.3780(8) 0.413(3) 0.1578(15) 0.029(5) Uani 1 1 d . U . . . C27 C 0.5650(8) 0.6207(16) 0.2607(11) 0.032(4) Uani 1 1 d . U . . . H27 H 0.517644 0.667622 0.254078 0.038 Uiso 1 1 calc R U . . . C24 C 0.7049(6) 0.4727(15) 0.2746(10) 0.033(4) Uani 1 1 d . U . . . H24 H 0.751931 0.423921 0.278128 0.039 Uiso 1 1 calc R U . . . C28 C 0.5665(6) 0.4922(18) 0.2996(10) 0.033(4) Uani 1 1 d . U . . . H28 H 0.520237 0.458608 0.322492 0.039 Uiso 1 1 calc R U . . . C25 C 0.7046(7) 0.5999(14) 0.2402(11) 0.034(4) Uani 1 1 d . U . . . H25 H 0.751854 0.636548 0.221502 0.041 Uiso 1 1 calc R U . . . C7 C 0.4495(8) 0.1108(17) 0.2719(13) 0.034(4) Uani 1 1 d . U . . . H7 H 0.493138 0.085910 0.302624 0.041 Uiso 1 1 calc R U . . . C8 C 0.4464(6) 0.2333(16) 0.2389(10) 0.029(4) Uani 1 1 d . U . . . H8 H 0.488965 0.291906 0.246041 0.034 Uiso 1 1 calc R U . . . C3 C 0.3813(7) 0.278(2) 0.1935(15) 0.024(4) Uani 1 1 d . U . . . C10 C 0.4041(7) 0.8697(13) -0.0981(10) 0.035(4) Uani 1 1 d . U . . . H10A H 0.379155 0.936492 -0.132708 0.043 Uiso 1 1 calc R U . . . H10B H 0.460987 0.878362 -0.104390 0.043 Uiso 1 1 calc R U . . . C11 C 0.3792(7) 0.7311(17) -0.1233(13) 0.041(5) Uani 1 1 d . U . . . H11A H 0.394839 0.715744 -0.178039 0.062 Uiso 1 1 calc R U . . . H11B H 0.322770 0.723239 -0.118879 0.062 Uiso 1 1 calc R U . . . H11C H 0.403978 0.664757 -0.089244 0.062 Uiso 1 1 calc R U . . . C31 C 0.6647(7) -0.0383(15) 0.6306(11) 0.038(5) Uani 1 1 d . . . . . H31A H 0.676907 0.034160 0.593958 0.057 Uiso 1 1 calc R U . . . H31B H 0.697045 -0.030100 0.677728 0.057 Uiso 1 1 calc R U . . . H31C H 0.609883 -0.033134 0.645538 0.057 Uiso 1 1 calc R U . . . C30 C 0.6808(6) -0.1751(14) 0.5899(10) 0.035(4) Uani 1 1 d . . . . . H30A H 0.666735 -0.247363 0.626851 0.042 Uiso 1 1 calc R U . . . H30B H 0.737131 -0.182324 0.579303 0.042 Uiso 1 1 calc R U . . . O1 O 0.3983(7) -0.1036(16) 0.2998(11) 0.055(4) Uani 1 1 d . U . . . C4 C 0.3199(6) 0.1835(15) 0.1841(10) 0.029(4) Uani 1 1 d . U . . . H4 H 0.275546 0.208535 0.154614 0.034 Uiso 1 1 calc R U . . . C32 C 0.6694(7) -0.3512(14) 0.4544(10) 0.036(4) Uani 1 1 d . . . . . H32A H 0.646472 -0.365287 0.401652 0.043 Uiso 1 1 calc R U . . . H32B H 0.725990 -0.338883 0.447575 0.043 Uiso 1 1 calc R U . . . C12 C 0.2813(6) 0.987(2) -0.0001(9) 0.035(4) Uani 1 1 d . U . . . H12A H 0.264834 1.011110 0.053918 0.042 Uiso 1 1 calc R U . . . H12B H 0.287107 1.071102 -0.030202 0.042 Uiso 1 1 calc R U . . . C14 C 0.4483(6) 1.0370(13) 0.0361(11) 0.031(4) Uani 1 1 d . U . . . H14A H 0.442491 1.053045 0.093342 0.037 Uiso 1 1 calc R U . . . H14B H 0.501591 1.004164 0.026853 0.037 Uiso 1 1 calc R U . . . C9 C 0.3451(7) -0.2078(17) 0.2824(12) 0.050(5) Uani 1 1 d . U . . . H9A H 0.355252 -0.241965 0.229386 0.076 Uiso 1 1 calc R U . . . H9B H 0.292057 -0.173343 0.285170 0.076 Uiso 1 1 calc R U . . . H9C H 0.351489 -0.279791 0.320845 0.076 Uiso 1 1 calc R U . . . C35 C 0.4752(6) -0.2683(15) 0.4529(10) 0.042(5) Uani 1 1 d . . . . . H35A H 0.479403 -0.195753 0.414568 0.063 Uiso 1 1 calc R U . . . H35B H 0.421035 -0.277727 0.469472 0.063 Uiso 1 1 calc R U . . . H35C H 0.492845 -0.351578 0.428837 0.063 Uiso 1 1 calc R U . . . C34 C 0.5271(6) -0.2357(15) 0.5269(11) 0.031(4) Uani 1 1 d . . . . . H34A H 0.526148 -0.312227 0.563619 0.038 Uiso 1 1 calc R U . . . H34B H 0.505508 -0.157385 0.554715 0.038 Uiso 1 1 calc R U . . . C6 C 0.3887(8) 0.021(2) 0.2611(14) 0.035(4) Uani 1 1 d . U . . . C5 C 0.3227(7) 0.0567(15) 0.2165(11) 0.028(4) Uani 1 1 d . U . . . H5 H 0.281432 -0.004431 0.208900 0.034 Uiso 1 1 calc R U . . . C33 C 0.6546(8) -0.4798(19) 0.5067(12) 0.054(6) Uani 1 1 d . . . . . H33A H 0.673329 -0.558803 0.478691 0.081 Uiso 1 1 calc R U . . . H33B H 0.598996 -0.488915 0.517029 0.081 Uiso 1 1 calc R U . . . H33C H 0.682446 -0.471018 0.556790 0.081 Uiso 1 1 calc R U . . . C15 C 0.4380(8) 1.168(2) -0.0070(12) 0.062(7) Uani 1 1 d . U . . . H15A H 0.437114 1.151687 -0.063870 0.093 Uiso 1 1 calc R U . . . H15B H 0.481109 1.227575 0.005906 0.093 Uiso 1 1 calc R U . . . H15C H 0.389018 1.209276 0.009157 0.093 Uiso 1 1 calc R U . . . C13 C 0.2190(6) 0.9063(14) -0.0373(11) 0.047(5) Uani 1 1 d . U . . . H13A H 0.231412 0.891666 -0.092969 0.070 Uiso 1 1 calc R U . . . H13B H 0.169518 0.953665 -0.033116 0.070 Uiso 1 1 calc R U . . . H13C H 0.215052 0.820250 -0.010384 0.070 Uiso 1 1 calc R U . . . C29 C 0.5751(8) 0.8841(18) 0.1987(12) 0.062(6) Uani 1 1 d . U . . . H29A H 0.530768 0.840138 0.173619 0.092 Uiso 1 1 calc R U . . . H29B H 0.586500 0.967458 0.171046 0.092 Uiso 1 1 calc R U . . . H29C H 0.562560 0.903437 0.253842 0.092 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 Au2 0.0368(2) 0.0244(4) 0.0310(6) 0.0041(6) -0.0015(3) -0.0009(2) Au1 0.0348(2) 0.0257(4) 0.0314(6) 0.0045(6) 0.0019(3) -0.0010(2) P1 0.024(2) 0.018(5) 0.034(7) -0.001(2) 0.0014(18) -0.0001(15) P2 0.036(2) 0.025(6) 0.017(7) 0.000(2) -0.0022(18) -0.0008(18) C23 0.038(6) 0.030(9) 0.025(14) -0.002(7) 0.002(7) -0.007(5) C21 0.024(6) 0.027(13) 0.044(18) 0.017(9) 0.001(7) -0.007(6) C26 0.044(6) 0.020(9) 0.028(13) 0.002(6) 0.001(7) -0.011(5) C22 0.034(7) 0.012(10) 0.049(17) 0.002(9) 0.009(8) -0.005(7) O2 0.058(6) 0.025(9) 0.048(12) 0.011(6) -0.009(7) 0.003(6) C1 0.044(8) 0.032(14) 0.018(16) -0.009(9) 0.003(7) 0.000(7) C2 0.041(7) 0.039(12) 0.007(14) -0.004(9) 0.001(7) -0.002(7) C27 0.036(6) 0.035(9) 0.024(13) 0.007(7) 0.003(7) -0.003(5) C24 0.030(5) 0.026(8) 0.041(12) -0.004(6) -0.004(6) -0.005(5) C28 0.026(4) 0.029(8) 0.042(12) 0.003(7) -0.005(5) -0.022(6) C25 0.036(6) 0.023(9) 0.044(14) -0.008(7) 0.004(6) -0.012(5) C7 0.037(6) 0.033(8) 0.034(11) -0.004(6) -0.006(6) 0.002(5) C8 0.026(5) 0.037(8) 0.023(10) -0.003(6) -0.005(5) -0.008(5) C3 0.038(6) 0.028(8) 0.006(11) -0.001(7) 0.002(6) 0.005(5) C10 0.035(6) 0.013(9) 0.058(15) -0.001(6) -0.003(7) 0.001(5) C11 0.039(6) 0.035(11) 0.049(16) -0.009(8) 0.016(7) -0.013(7) C31 0.041(7) 0.033(12) 0.041(16) -0.003(7) -0.016(7) 0.012(7) C30 0.039(6) 0.031(10) 0.035(15) 0.003(7) -0.001(7) 0.004(6) O1 0.074(7) 0.041(10) 0.049(12) 0.017(7) -0.027(8) -0.012(7) C4 0.030(5) 0.043(8) 0.013(11) 0.005(6) -0.002(5) 0.002(5) C32 0.049(8) 0.033(10) 0.025(16) 0.002(7) 0.002(7) 0.004(6) C12 0.033(6) 0.035(10) 0.036(14) -0.006(7) -0.005(6) 0.014(8) C14 0.035(6) 0.041(11) 0.015(14) 0.000(6) -0.006(7) -0.004(6) C9 0.062(8) 0.026(11) 0.063(17) 0.004(8) 0.013(9) -0.009(7) C35 0.030(6) 0.036(11) 0.059(17) 0.009(7) 0.002(7) -0.007(6) C34 0.035(7) 0.032(11) 0.027(14) -0.003(8) -0.008(7) 0.001(6) C6 0.044(6) 0.029(9) 0.032(11) -0.005(7) -0.007(7) 0.000(5) C5 0.029(5) 0.032(8) 0.024(11) -0.002(6) 0.002(6) -0.012(5) C33 0.074(9) 0.017(12) 0.07(2) 0.009(7) -0.010(9) 0.007(9) C15 0.040(8) 0.049(15) 0.10(2) 0.008(9) -0.012(9) -0.015(8) C13 0.031(7) 0.033(10) 0.077(17) -0.003(9) -0.013(7) 0.002(6) C29 0.076(10) 0.037(13) 0.072(19) 0.033(10) 0.013(10) -0.004(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0013 0.0009 '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 -0.6570 6.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _axis.id _axis.type _axis.equipment _axis.parity _axis.depends_on _axis.zero _axis.vector[1] _axis.vector[2] _axis.vector[3] source . source . . . 0.99999995 0.00000000 0.00030037 omega rotation goniometer -1 . 0.33691000 0.00000000 0.00000000 1.00000000 kappa rotation goniometer -1 omega 0.00043000 -0.76615415 0.00000000 0.64265684 phi rotation goniometer -1 kappa . 0.00004800 0.00000000 1.00000000 theta rotation goniometer -1 . 0.40100000 0.00000000 0.00000000 1.00000000 matrixX general general . phi . 1.00000000 0.00000000 0.00000000 matrixY general general . phi . 0.00000000 1.00000000 0.00000000 matrixZ general general . phi . 0.00000000 0.00000000 1.00000000 dacX translation general . phi . 0.00000000 1.00000000 0.00000000 dacY translation general . phi . -1.00000000 0.00000000 0.00000000 dacZ translation general . phi . 0.00000000 0.00000000 1.00000000 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 C21 Au2 P2 172.3(8) . . ? C1 Au1 P1 176.1(7) . . ? C10 P1 Au1 110.3(6) . . ? C10 P1 C12 104.8(7) . . ? C10 P1 C14 103.6(7) . . ? C12 P1 Au1 114.1(6) . . ? C12 P1 C14 106.0(9) . . ? C14 P1 Au1 117.0(5) . . ? C30 P2 Au2 110.4(6) . . ? C30 P2 C34 105.2(8) . . ? C32 P2 Au2 116.2(6) . . ? C32 P2 C30 105.6(7) . . ? C32 P2 C34 108.5(7) . . ? C34 P2 Au2 110.3(6) . . ? C24 C23 C22 120.1(14) . . ? C28 C23 C22 121.6(14) . . ? C28 C23 C24 118.4(19) . . ? C22 C21 Au2 175(3) . . ? O2 C26 C27 124.1(15) . . ? O2 C26 C25 116.3(14) . . ? C25 C26 C27 119.5(17) . . ? C21 C22 C23 178(3) . . ? C26 O2 C29 116.7(13) . . ? C2 C1 Au1 169(2) . . ? C1 C2 C3 173(3) . . ? C26 C27 H27 120.8 . . ? C26 C27 C28 118.4(13) . . ? C28 C27 H27 120.8 . . ? C23 C24 H24 119.9 . . ? C25 C24 C23 120.1(14) . . ? C25 C24 H24 119.9 . . ? C23 C28 C27 121.7(14) . . ? C23 C28 H28 119.1 . . ? C27 C28 H28 119.1 . . ? C26 C25 H25 119.2 . . ? C24 C25 C26 121.6(14) . . ? C24 C25 H25 119.2 . . ? C8 C7 H7 119.9 . . ? C8 C7 C6 120.2(16) . . ? C6 C7 H7 119.9 . . ? C7 C8 H8 118.7 . . ? C7 C8 C3 122.6(14) . . ? C3 C8 H8 118.7 . . ? C8 C3 C2 122.4(15) . . ? C4 C3 C2 122.1(16) . . ? C4 C3 C8 115.5(17) . . ? P1 C10 H10A 109.3 . . ? P1 C10 H10B 109.3 . . ? H10A C10 H10B 107.9 . . ? C11 C10 P1 111.7(11) . . ? C11 C10 H10A 109.3 . . ? C11 C10 H10B 109.3 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? P2 C30 H30A 108.6 . . ? P2 C30 H30B 108.6 . . ? C31 C30 P2 114.5(10) . . ? C31 C30 H30A 108.6 . . ? C31 C30 H30B 108.6 . . ? H30A C30 H30B 107.6 . . ? C9 O1 C6 118.5(14) . . ? C3 C4 H4 118.7 . . ? C5 C4 C3 122.6(14) . . ? C5 C4 H4 118.7 . . ? P2 C32 H32A 109.0 . . ? P2 C32 H32B 109.0 . . ? H32A C32 H32B 107.8 . . ? C33 C32 P2 112.8(12) . . ? C33 C32 H32A 109.0 . . ? C33 C32 H32B 109.0 . . ? P1 C12 H12A 108.5 . . ? P1 C12 H12B 108.5 . . ? H12A C12 H12B 107.5 . . ? C13 C12 P1 115.0(13) . . ? C13 C12 H12A 108.5 . . ? C13 C12 H12B 108.5 . . ? P1 C14 H14A 108.8 . . ? P1 C14 H14B 108.8 . . ? H14A C14 H14B 107.6 . . ? C15 C14 P1 114.0(11) . . ? C15 C14 H14A 108.8 . . ? C15 C14 H14B 108.8 . . ? O1 C9 H9A 109.5 . . ? O1 C9 H9B 109.5 . . ? O1 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? P2 C34 H34A 109.4 . . ? P2 C34 H34B 109.4 . . ? C35 C34 P2 111.2(11) . . ? C35 C34 H34A 109.4 . . ? C35 C34 H34B 109.4 . . ? H34A C34 H34B 108.0 . . ? C7 C6 O1 114.9(16) . . ? C7 C6 C5 120.8(19) . . ? C5 C6 O1 124.3(15) . . ? C4 C5 C6 118.2(13) . . ? C4 C5 H5 120.9 . . ? C6 C5 H5 120.9 . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? O2 C29 H29A 109.5 . . ? O2 C29 H29B 109.5 . . ? O2 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? 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 Au2 P2 2.282(8) . ? Au2 C21 1.98(2) . ? Au1 P1 2.269(8) . ? Au1 C1 2.04(3) . ? P1 C10 1.813(17) . ? P1 C12 1.824(12) . ? P1 C14 1.841(14) . ? P2 C30 1.791(16) . ? P2 C32 1.786(16) . ? P2 C34 1.814(12) . ? C23 C22 1.44(3) . ? C23 C24 1.40(2) . ? C23 C28 1.37(2) . ? C21 C22 1.19(3) . ? C26 O2 1.36(2) . ? C26 C27 1.39(2) . ? C26 C25 1.38(2) . ? O2 C29 1.43(2) . ? C1 C2 1.17(3) . ? C2 C3 1.46(3) . ? C27 H27 0.9300 . ? C27 C28 1.42(2) . ? C24 H24 0.9300 . ? C24 C25 1.38(2) . ? C28 H28 0.9300 . ? C25 H25 0.9300 . ? C7 H7 0.9300 . ? C7 C8 1.33(2) . ? C7 C6 1.37(2) . ? C8 H8 0.9300 . ? C8 C3 1.40(2) . ? C3 C4 1.40(2) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C10 C11 1.49(2) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C31 C30 1.531(19) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? O1 C9 1.39(2) . ? O1 C6 1.39(2) . ? C4 H4 0.9300 . ? C4 C5 1.36(2) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C32 C33 1.56(2) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C13 1.459(18) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.48(2) . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C35 C34 1.544(18) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C6 C5 1.39(2) . ? C5 H5 0.9300 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? 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 Au2 P2 C30 C31 44.2(11) . . . . ? Au2 P2 C32 C33 -173.3(9) . . . . ? Au2 P2 C34 C35 64.1(10) . . . . ? Au1 P1 C10 C11 30.0(11) . . . . ? Au1 P1 C12 C13 -60.4(14) . . . . ? Au1 P1 C14 C15 -172.6(12) . . . . ? C23 C24 C25 C26 -1(3) . . . . ? C26 C27 C28 C23 -5(3) . . . . ? C22 C23 C24 C25 179(2) . . . . ? C22 C23 C28 C27 -176(2) . . . . ? O2 C26 C27 C28 -179.3(19) . . . . ? O2 C26 C25 C24 -177.8(18) . . . . ? C2 C3 C4 C5 179(2) . . . . ? C27 C26 O2 C29 12(3) . . . . ? C27 C26 C25 C24 0(3) . . . . ? C24 C23 C28 C27 4(3) . . . . ? C28 C23 C24 C25 -1(3) . . . . ? C25 C26 O2 C29 -170.1(17) . . . . ? C25 C26 C27 C28 3(3) . . . . ? C7 C8 C3 C2 180(2) . . . . ? C7 C8 C3 C4 -1(3) . . . . ? C7 C6 C5 C4 0(3) . . . . ? C8 C7 C6 O1 -179.1(19) . . . . ? C8 C7 C6 C5 -1(3) . . . . ? C8 C3 C4 C5 0(3) . . . . ? C3 C4 C5 C6 1(3) . . . . ? C10 P1 C12 C13 60.2(15) . . . . ? C10 P1 C14 C15 65.8(14) . . . . ? C30 P2 C32 C33 63.9(12) . . . . ? C30 P2 C34 C35 -176.8(9) . . . . ? O1 C6 C5 C4 177.8(19) . . . . ? C32 P2 C30 C31 170.5(10) . . . . ? C32 P2 C34 C35 -64.1(12) . . . . ? C12 P1 C10 C11 -93.1(12) . . . . ? C12 P1 C14 C15 -44.2(15) . . . . ? C14 P1 C10 C11 156.0(10) . . . . ? C14 P1 C12 C13 169.4(13) . . . . ? C9 O1 C6 C7 -170.7(16) . . . . ? C9 O1 C6 C5 11(3) . . . . ? C34 P2 C30 C31 -74.8(13) . . . . ? C34 P2 C32 C33 -48.5(14) . . . . ? C6 C7 C8 C3 2(3) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.30(3) 2 0.70(3)