#------------------------------------------------------------------------------ #$Date: 2025-01-10 01:45:50 +0200 (Fri, 10 Jan 2025) $ #$Revision: 297250 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573650.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_1573650 _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 17.2929(5) _cell_length_b 9.9154(4) _cell_length_c 16.8744(7) _cell_measurement_reflns_used 4410 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 19.6220 _cell_measurement_theta_min 2.4550 _cell_volume 2893.39(19) _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 940000 _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 0.741 _diffrn_measured_fraction_theta_max 0.666 _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 -84.00 -13.00 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 39 deg.' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0038224658 _diffrn_orient_matrix_UB_12 0.0345569737 _diffrn_orient_matrix_UB_13 0.0259294213 _diffrn_orient_matrix_UB_21 -0.0321104269 _diffrn_orient_matrix_UB_22 -0.0046923637 _diffrn_orient_matrix_UB_23 -0.0027720715 _diffrn_orient_matrix_UB_31 0.0004467100 _diffrn_orient_matrix_UB_32 -0.0443697163 _diffrn_orient_matrix_UB_33 0.0204678075 _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 0.0479 _diffrn_reflns_av_unetI/netI 0.0663 _diffrn_reflns_Laue_measured_fraction_full 0.741 _diffrn_reflns_Laue_measured_fraction_max 0.666 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 12415 _diffrn_reflns_point_group_measured_fraction_full 0.612 _diffrn_reflns_point_group_measured_fraction_max 0.534 _diffrn_reflns_theta_full 19.665 _diffrn_reflns_theta_max 21.101 _diffrn_reflns_theta_min 2.466 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Ag) X-ray Source' _exptl_absorpt_coefficient_mu 5.550 _exptl_absorpt_correction_T_max 0.66606 _exptl_absorpt_correction_T_min 0.65910 _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 2.049 _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 0.94 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 0.871 _refine_diff_density_min -0.676 _refine_diff_density_rms 0.138 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.69(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 334 _refine_ls_number_reflns 3426 _refine_ls_number_restraints 115 _refine_ls_restrained_S_all 1.025 _refine_ls_R_factor_all 0.0830 _refine_ls_R_factor_gt 0.0395 _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^)+(0.0148P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0447 _refine_ls_wR_factor_ref 0.0524 _reflns_Friedel_coverage 0.513 _reflns_Friedel_fraction_full 0.464 _reflns_Friedel_fraction_max 0.385 _reflns_number_gt 2335 _reflns_number_total 3426 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4dt03036b2.cif _cod_data_source_block appr6_0p94GPa _cod_original_cell_volume 2893.39(17) _cod_database_code 1573650 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula C15H22OPAu _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: 0.31(4) 0.69(4) 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 C23 \\sim C28 \\sim C27 \\sim C26 \\sim C25 \\sim C24: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A C11 \\sim C10: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A 4. Rigid body (RIGU) restrains C3, C8, C7, C6, C5, C4 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C26, C27, C28, C23, C24, C25 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_0p94GPa in Pb21a #29 appr6_0p94GPa.res created by SHELXL-2018/3 at 15:52:28 on 06-May-2024 REM reset to Pb21a #29 CELL 0.56087 17.292861 9.915434 16.8744 90 90 90 ZERR 8 0.000465 0.000351 0.000682 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 O P Au 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 0.02 0.04 1.7 C23 C28 C27 C26 C25 C24 SIMU 0.02 0.04 1.7 C11 C10 RIGU C3 C8 C7 C6 C5 C4 RIGU C26 C27 C28 C23 C24 C25 L.S. 10 PLAN 8 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 0.014800 BASF 0.68880 FVAR 0.51774 AU2 5 0.633148 -0.005900 0.421615 11.00000 0.04558 0.03128 = 0.03773 0.00443 -0.00101 -0.00097 AU1 5 0.376603 0.704749 0.077018 11.00000 0.04318 0.03225 = 0.03766 0.00553 0.00169 0.00025 P1 4 0.377354 0.897659 0.004519 11.00000 0.03271 0.03690 = 0.03104 0.00007 -0.00392 0.00082 P2 4 0.627883 -0.196801 0.497998 11.00000 0.04316 0.02192 = 0.03333 0.00124 0.00028 -0.00200 C23 1 0.632841 0.416938 0.303239 11.00000 0.03596 0.01756 = 0.03218 -0.00635 -0.00347 -0.00583 C21 1 0.633873 0.173398 0.366170 11.00000 0.03280 0.03067 = 0.07409 0.00707 0.01277 0.00826 C26 1 0.638110 0.671357 0.233778 11.00000 0.04390 0.01205 = 0.05465 0.00083 -0.00215 -0.01203 C22 1 0.635253 0.284675 0.341067 11.00000 0.04169 0.03645 = 0.04253 -0.00684 0.00537 0.00480 O2 3 0.642583 0.794020 0.196142 11.00000 0.08895 0.02913 = 0.05284 0.01767 0.00977 -0.00435 C1 1 0.377325 0.526288 0.133665 11.00000 0.05938 0.03493 = 0.02599 -0.00340 0.00304 -0.00661 C2 1 0.377925 0.414993 0.160246 11.00000 0.04443 0.01828 = 0.04649 0.00608 -0.00140 -0.00407 C27 1 0.567058 0.617723 0.261962 11.00000 0.04099 0.02545 = 0.05180 0.01062 0.00027 0.00442 AFIX 43 H27 2 0.521311 0.666435 0.257465 11.00000 -1.20000 AFIX 0 C24 1 0.703179 0.472902 0.275010 11.00000 0.03789 0.02732 = 0.04292 -0.00086 0.00715 -0.00094 AFIX 43 H24 2 0.749047 0.424605 0.279759 11.00000 -1.20000 AFIX 0 C28 1 0.567829 0.490098 0.296532 11.00000 0.03813 0.01958 = 0.05872 0.00587 0.00347 -0.00441 AFIX 43 H28 2 0.521725 0.454362 0.315615 11.00000 -1.20000 AFIX 0 C25 1 0.703410 0.596487 0.241216 11.00000 0.04381 0.02139 = 0.04336 -0.00672 0.00779 -0.00598 AFIX 43 H25 2 0.749848 0.631371 0.222441 11.00000 -1.20000 AFIX 0 C7 1 0.447871 0.114343 0.271373 11.00000 0.04772 0.06179 = 0.02840 -0.00019 -0.01578 0.00134 AFIX 43 H7 2 0.489851 0.090448 0.302830 11.00000 -1.20000 AFIX 0 C8 1 0.445453 0.236515 0.235953 11.00000 0.03614 0.05654 = 0.04533 0.00107 0.01111 0.00075 AFIX 43 H8 2 0.487792 0.293574 0.241496 11.00000 -1.20000 AFIX 0 C3 1 0.381066 0.282032 0.190499 11.00000 0.05507 0.05522 = 0.01858 0.00916 0.01921 0.00719 C10 1 0.404708 0.863482 -0.097010 11.00000 0.04859 0.03030 = 0.03963 0.00976 0.00011 -0.00142 AFIX 23 H10A 2 0.382094 0.931740 -0.131049 11.00000 -1.20000 H10B 2 0.460482 0.870149 -0.101710 11.00000 -1.20000 AFIX 0 C11 1 0.379333 0.726071 -0.125408 11.00000 0.03906 0.01623 = 0.10037 -0.02561 0.00934 -0.00843 AFIX 137 H11A 2 0.389938 0.717653 -0.181032 11.00000 -1.50000 H11B 2 0.324860 0.715502 -0.116368 11.00000 -1.50000 H11C 2 0.407062 0.657669 -0.096886 11.00000 -1.50000 AFIX 0 C31 1 0.662184 -0.038088 0.630347 11.00000 0.06083 0.04621 = 0.02614 0.00256 -0.00222 0.00919 AFIX 137 H31A 2 0.680575 0.033948 0.597337 11.00000 -1.50000 H31B 2 0.688615 -0.035621 0.680355 11.00000 -1.50000 H31C 2 0.607619 -0.027758 0.638886 11.00000 -1.50000 AFIX 0 C30 1 0.677514 -0.171595 0.590158 11.00000 0.05065 0.03638 = 0.03926 0.00439 -0.00548 -0.00372 AFIX 23 H30A 2 0.662910 -0.243442 0.626187 11.00000 -1.20000 H30B 2 0.732659 -0.179418 0.580693 11.00000 -1.20000 AFIX 0 O1 3 0.398714 -0.099279 0.296820 11.00000 0.08861 0.04629 = 0.04031 0.01081 -0.01414 -0.01839 C4 1 0.320332 0.189442 0.184405 11.00000 0.03465 0.05356 = 0.03505 0.00812 0.00472 0.01927 AFIX 43 H4 2 0.276490 0.213448 0.155773 11.00000 -1.20000 AFIX 0 C32 1 0.668937 -0.345401 0.453275 11.00000 0.04895 0.02561 = 0.06033 -0.01048 -0.00818 0.00801 AFIX 23 H32A 2 0.645505 -0.359311 0.401691 11.00000 -1.20000 H32B 2 0.723925 -0.331503 0.445390 11.00000 -1.20000 AFIX 0 C12 1 0.284938 0.979366 -0.000808 11.00000 0.03112 0.05482 = 0.05331 0.00451 -0.00547 -0.01454 AFIX 23 H12A 2 0.269911 1.005609 0.052384 11.00000 -1.20000 H12B 2 0.290721 1.061337 -0.031618 11.00000 -1.20000 AFIX 0 C14 1 0.444952 1.029138 0.035674 11.00000 0.04642 0.04107 = 0.04106 0.00218 -0.01110 -0.00025 AFIX 23 H14A 2 0.437113 1.046208 0.091703 11.00000 -1.20000 H14B 2 0.497174 0.995149 0.029240 11.00000 -1.20000 AFIX 0 C9 1 0.346876 -0.200757 0.284744 11.00000 0.09096 0.04470 = 0.05195 0.01770 0.01400 -0.01509 AFIX 137 H9A 2 0.339677 -0.214030 0.228876 11.00000 -1.50000 H9B 2 0.298349 -0.177328 0.308701 11.00000 -1.50000 H9C 2 0.366090 -0.282392 0.308151 11.00000 -1.50000 AFIX 0 C35 1 0.477828 -0.264058 0.453431 11.00000 0.05134 0.05296 = 0.04890 0.00382 -0.00682 -0.01328 AFIX 137 H35A 2 0.479103 -0.187947 0.418292 11.00000 -1.50000 H35B 2 0.425469 -0.280901 0.469542 11.00000 -1.50000 H35C 2 0.497832 -0.341991 0.426612 11.00000 -1.50000 AFIX 0 C34 1 0.527479 -0.234238 0.526677 11.00000 0.03995 0.05311 = 0.03750 -0.00414 0.01416 -0.00177 AFIX 23 H34A 2 0.526705 -0.311555 0.561886 11.00000 -1.20000 H34B 2 0.505993 -0.157825 0.555022 11.00000 -1.20000 AFIX 0 C6 1 0.387939 0.026142 0.260494 11.00000 0.05403 0.03442 = 0.03731 0.00166 -0.00875 0.01289 C5 1 0.323213 0.061853 0.219899 11.00000 0.04358 0.05017 = 0.02888 0.00303 -0.01343 -0.01460 AFIX 43 H5 2 0.281658 0.002732 0.215773 11.00000 -1.20000 AFIX 0 C33 1 0.656518 -0.474241 0.504990 11.00000 0.09443 0.03870 = 0.05674 -0.00746 -0.00746 0.01775 AFIX 137 H33A 2 0.670751 -0.552708 0.475025 11.00000 -1.50000 H33B 2 0.603104 -0.480539 0.520043 11.00000 -1.50000 H33C 2 0.688064 -0.468662 0.551688 11.00000 -1.50000 AFIX 0 C15 1 0.438550 1.161428 -0.008129 11.00000 0.03501 0.05322 = 0.08237 0.01022 0.00597 -0.00202 AFIX 137 H15A 2 0.436237 1.144557 -0.064099 11.00000 -1.50000 H15B 2 0.482869 1.216262 0.003516 11.00000 -1.50000 H15C 2 0.392474 1.207586 0.008343 11.00000 -1.50000 AFIX 0 C13 1 0.221669 0.899629 -0.035533 11.00000 0.03396 0.04062 = 0.06985 0.00485 -0.00238 0.00331 AFIX 137 H13A 2 0.230233 0.889381 -0.091420 11.00000 -1.50000 H13B 2 0.173402 0.945134 -0.026878 11.00000 -1.50000 H13C 2 0.220098 0.812354 -0.010956 11.00000 -1.50000 AFIX 0 C29 1 0.576934 0.878821 0.199431 11.00000 0.09171 0.05607 = 0.06248 0.02767 0.02267 0.02734 AFIX 137 H29A 2 0.534559 0.836334 0.172459 11.00000 -1.50000 H29B 2 0.588561 0.963286 0.174306 11.00000 -1.50000 H29C 2 0.563107 0.894424 0.253761 11.00000 -1.50000 AFIX 0 HKLF 4 REM appr6_0p94GPa in Pb21a #29 REM wR2 = 0.0524, GooF = S = 1.039, Restrained GooF = 1.025 for all data REM R1 = 0.0395 for 2335 Fo > 4sig(Fo) and 0.0830 for all 3426 data REM 334 parameters refined using 115 restraints END WGHT 0.0148 0.0000 REM Highest difference peak 0.871, deepest hole -0.676, 1-sigma level 0.138 Q1 1 0.6337 -0.0036 0.7253 11.00000 0.05 0.87 Q2 1 0.3748 0.7044 -0.2284 11.00000 0.05 0.83 Q3 1 0.5624 0.0275 0.4266 11.00000 0.05 0.70 Q4 1 0.4439 0.6810 0.0649 11.00000 0.05 0.58 Q5 1 0.3715 0.9129 0.1429 11.00000 0.05 0.55 Q6 1 0.7235 -0.0044 0.5817 11.00000 0.05 0.54 Q7 1 0.6238 1.0274 0.2745 11.00000 0.05 0.53 Q8 1 0.6260 -0.2161 0.3571 11.00000 0.05 0.52 ; _shelx_res_checksum 96137 _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 1.313 _oxdiff_exptl_absorpt_empirical_full_min 0.700 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 0.63315(3) -0.00590(5) 0.42161(7) 0.0382(3) Uani 1 1 d . . . . . Au1 Au 0.37660(3) 0.70475(5) 0.07702(7) 0.0377(3) Uani 1 1 d . . . . . P1 P 0.3774(2) 0.8977(13) 0.0045(5) 0.034(3) Uani 1 1 d . . . . . P2 P 0.6279(2) -0.1968(12) 0.4980(5) 0.033(3) Uani 1 1 d . . . . . C23 C 0.6328(8) 0.417(3) 0.303(2) 0.029(5) Uani 1 1 d . U . . . C21 C 0.6339(10) 0.173(4) 0.366(2) 0.046(11) Uani 1 1 d . . . . . C26 C 0.6381(9) 0.671(3) 0.2338(18) 0.037(5) Uani 1 1 d . U . . . C22 C 0.6353(11) 0.285(4) 0.341(2) 0.040(10) Uani 1 1 d . . . . . O2 O 0.6426(8) 0.794(2) 0.1961(13) 0.057(5) Uani 1 1 d . . . . . C1 C 0.3773(10) 0.526(4) 0.134(2) 0.040(9) Uani 1 1 d . . . . . C2 C 0.3779(10) 0.415(3) 0.160(2) 0.036(9) Uani 1 1 d . . . . . C27 C 0.5671(10) 0.618(2) 0.2620(14) 0.039(5) Uani 1 1 d . U . . . H27 H 0.521311 0.666435 0.257465 0.047 Uiso 1 1 calc R U . . . C24 C 0.7032(8) 0.4729(18) 0.2750(11) 0.036(4) Uani 1 1 d . U . . . H24 H 0.749047 0.424605 0.279759 0.043 Uiso 1 1 calc R U . . . C28 C 0.5678(8) 0.490(2) 0.2965(11) 0.039(4) Uani 1 1 d . U . . . H28 H 0.521725 0.454362 0.315615 0.047 Uiso 1 1 calc R U . . . C25 C 0.7034(9) 0.5965(17) 0.2412(13) 0.036(5) Uani 1 1 d . U . . . H25 H 0.749848 0.631371 0.222441 0.043 Uiso 1 1 calc R U . . . C7 C 0.4479(11) 0.114(2) 0.2714(15) 0.046(6) Uani 1 1 d . . . . . H7 H 0.489851 0.090448 0.302830 0.055 Uiso 1 1 calc R U . . . C8 C 0.4455(8) 0.237(2) 0.2360(13) 0.046(6) Uani 1 1 d . . . . . H8 H 0.487792 0.293574 0.241496 0.055 Uiso 1 1 calc R U . . . C3 C 0.3811(10) 0.282(3) 0.190(2) 0.043(7) Uani 1 1 d . . . . . C10 C 0.4047(8) 0.8635(16) -0.0970(10) 0.040(5) Uani 1 1 d . U . . . H10A H 0.382094 0.931740 -0.131049 0.047 Uiso 1 1 calc R U . . . H10B H 0.460482 0.870149 -0.101710 0.047 Uiso 1 1 calc R U . . . C11 C 0.3793(8) 0.726(2) -0.1254(17) 0.052(7) Uani 1 1 d . U . . . H11A H 0.389938 0.717653 -0.181032 0.078 Uiso 1 1 calc R U . . . H11B H 0.324860 0.715502 -0.116368 0.078 Uiso 1 1 calc R U . . . H11C H 0.407062 0.657669 -0.096886 0.078 Uiso 1 1 calc R U . . . C31 C 0.6622(9) -0.038(2) 0.6303(14) 0.044(6) Uani 1 1 d . . . . . H31A H 0.680575 0.033948 0.597337 0.067 Uiso 1 1 calc R U . . . H31B H 0.688615 -0.035621 0.680355 0.067 Uiso 1 1 calc R U . . . H31C H 0.607619 -0.027758 0.638886 0.067 Uiso 1 1 calc R U . . . C30 C 0.6775(8) -0.1716(16) 0.5902(11) 0.042(5) Uani 1 1 d . . . . . H30A H 0.662910 -0.243442 0.626187 0.051 Uiso 1 1 calc R U . . . H30B H 0.732659 -0.179418 0.580693 0.051 Uiso 1 1 calc R U . . . O1 O 0.3987(8) -0.099(2) 0.2968(12) 0.058(5) Uani 1 1 d . . . . . C4 C 0.3203(8) 0.189(2) 0.1844(11) 0.041(5) Uani 1 1 d . . . . . H4 H 0.276490 0.213448 0.155773 0.049 Uiso 1 1 calc R U . . . C32 C 0.6689(9) -0.3454(16) 0.4533(12) 0.045(6) Uani 1 1 d . . . . . H32A H 0.645505 -0.359311 0.401691 0.054 Uiso 1 1 calc R U . . . H32B H 0.723925 -0.331503 0.445390 0.054 Uiso 1 1 calc R U . . . C12 C 0.2849(7) 0.979(2) -0.0008(10) 0.046(6) Uani 1 1 d . . . . . H12A H 0.269911 1.005609 0.052384 0.056 Uiso 1 1 calc R U . . . H12B H 0.290721 1.061337 -0.031618 0.056 Uiso 1 1 calc R U . . . C14 C 0.4450(8) 1.0291(16) 0.0357(13) 0.043(5) Uani 1 1 d . . . . . H14A H 0.437113 1.046208 0.091703 0.051 Uiso 1 1 calc R U . . . H14B H 0.497174 0.995149 0.029240 0.051 Uiso 1 1 calc R U . . . C9 C 0.3469(9) -0.201(2) 0.2847(13) 0.063(6) Uani 1 1 d . . . . . H9A H 0.339677 -0.214030 0.228876 0.094 Uiso 1 1 calc R U . . . H9B H 0.298349 -0.177328 0.308701 0.094 Uiso 1 1 calc R U . . . H9C H 0.366090 -0.282392 0.308151 0.094 Uiso 1 1 calc R U . . . C35 C 0.4778(8) -0.2641(17) 0.4534(11) 0.051(6) Uani 1 1 d . . . . . H35A H 0.479103 -0.187947 0.418292 0.077 Uiso 1 1 calc R U . . . H35B H 0.425469 -0.280901 0.469542 0.077 Uiso 1 1 calc R U . . . H35C H 0.497832 -0.341991 0.426612 0.077 Uiso 1 1 calc R U . . . C34 C 0.5275(7) -0.2342(17) 0.5267(13) 0.044(5) Uani 1 1 d . . . . . H34A H 0.526705 -0.311555 0.561886 0.052 Uiso 1 1 calc R U . . . H34B H 0.505993 -0.157825 0.555022 0.052 Uiso 1 1 calc R U . . . C6 C 0.3879(10) 0.026(3) 0.2605(18) 0.042(6) Uani 1 1 d . . . . . C5 C 0.3232(10) 0.062(2) 0.2199(14) 0.041(6) Uani 1 1 d . . . . . H5 H 0.281658 0.002732 0.215773 0.049 Uiso 1 1 calc R U . . . C33 C 0.6565(10) -0.474(2) 0.5050(11) 0.063(7) Uani 1 1 d . . . . . H33A H 0.670751 -0.552708 0.475025 0.095 Uiso 1 1 calc R U . . . H33B H 0.603104 -0.480539 0.520043 0.095 Uiso 1 1 calc R U . . . H33C H 0.688064 -0.468662 0.551688 0.095 Uiso 1 1 calc R U . . . C15 C 0.4386(9) 1.161(2) -0.0081(12) 0.057(8) Uani 1 1 d . . . . . H15A H 0.436237 1.144557 -0.064099 0.085 Uiso 1 1 calc R U . . . H15B H 0.482869 1.216262 0.003516 0.085 Uiso 1 1 calc R U . . . H15C H 0.392474 1.207586 0.008343 0.085 Uiso 1 1 calc R U . . . C13 C 0.2217(7) 0.8996(15) -0.0355(11) 0.048(5) Uani 1 1 d . . . . . H13A H 0.230233 0.889381 -0.091420 0.072 Uiso 1 1 calc R U . . . H13B H 0.173402 0.945134 -0.026878 0.072 Uiso 1 1 calc R U . . . H13C H 0.220098 0.812354 -0.010956 0.072 Uiso 1 1 calc R U . . . C29 C 0.5769(10) 0.879(2) 0.1994(14) 0.070(8) Uani 1 1 d . . . . . H29A H 0.534559 0.836334 0.172459 0.105 Uiso 1 1 calc R U . . . H29B H 0.588561 0.963286 0.174306 0.105 Uiso 1 1 calc R U . . . H29C H 0.563107 0.894424 0.253761 0.105 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 0.0456(4) 0.0313(7) 0.0377(9) 0.0044(9) -0.0010(4) -0.0010(4) Au1 0.0432(3) 0.0322(7) 0.0377(9) 0.0055(9) 0.0017(4) 0.0003(3) P1 0.033(3) 0.037(8) 0.031(10) 0.000(4) -0.004(3) 0.001(2) P2 0.043(4) 0.022(7) 0.033(10) 0.001(3) 0.000(3) -0.002(3) C23 0.036(7) 0.018(10) 0.032(15) -0.006(8) -0.003(8) -0.006(6) C21 0.033(11) 0.03(3) 0.07(3) 0.007(18) 0.013(11) 0.008(9) C26 0.044(8) 0.012(10) 0.055(15) 0.001(8) -0.002(9) -0.012(6) C22 0.042(12) 0.04(3) 0.04(3) -0.007(18) 0.005(11) 0.005(12) O2 0.089(9) 0.029(12) 0.053(15) 0.018(8) 0.010(10) -0.004(9) C1 0.059(14) 0.03(3) 0.03(3) -0.003(15) 0.003(10) -0.007(10) C2 0.044(12) 0.02(2) 0.05(3) 0.006(17) -0.001(11) -0.004(11) C27 0.041(7) 0.025(9) 0.052(14) 0.011(8) 0.000(8) 0.004(7) C24 0.038(6) 0.027(10) 0.043(12) -0.001(7) 0.007(7) -0.001(6) C28 0.038(6) 0.020(9) 0.059(13) 0.006(9) 0.003(7) -0.004(7) C25 0.044(8) 0.021(10) 0.043(13) -0.007(7) 0.008(8) -0.006(6) C7 0.048(10) 0.062(14) 0.028(16) 0.000(9) -0.016(9) 0.001(8) C8 0.036(8) 0.057(15) 0.045(17) 0.001(10) 0.011(8) 0.001(8) C3 0.055(9) 0.055(14) 0.019(19) 0.009(11) 0.019(9) 0.007(9) C10 0.049(9) 0.030(12) 0.040(17) 0.010(8) 0.000(9) -0.001(8) C11 0.039(8) 0.016(12) 0.100(19) -0.026(11) 0.009(10) -0.008(8) C31 0.061(10) 0.046(18) 0.026(17) 0.003(9) -0.002(11) 0.009(11) C30 0.051(9) 0.036(13) 0.039(18) 0.004(9) -0.005(10) -0.004(8) O1 0.089(10) 0.046(15) 0.040(15) 0.011(10) -0.014(11) -0.018(10) C4 0.035(7) 0.054(12) 0.035(16) 0.008(9) 0.005(8) 0.019(8) C32 0.049(9) 0.026(13) 0.06(2) -0.010(9) -0.008(10) 0.008(8) C12 0.031(8) 0.055(16) 0.053(19) 0.005(9) -0.005(8) -0.015(11) C14 0.046(9) 0.041(16) 0.041(18) 0.002(9) -0.011(9) 0.000(8) C9 0.091(14) 0.045(16) 0.05(2) 0.018(11) 0.014(12) -0.015(11) C35 0.051(10) 0.053(16) 0.049(19) 0.004(9) -0.007(10) -0.013(9) C34 0.040(10) 0.053(16) 0.038(16) -0.004(10) 0.014(10) -0.002(9) C6 0.054(9) 0.034(13) 0.037(18) 0.002(10) -0.009(10) 0.013(8) C5 0.044(8) 0.050(12) 0.029(16) 0.003(9) -0.013(9) -0.015(8) C33 0.094(12) 0.039(17) 0.06(2) -0.007(9) -0.007(11) 0.018(12) C15 0.035(9) 0.053(18) 0.08(2) 0.010(11) 0.006(9) -0.002(9) C13 0.034(8) 0.041(13) 0.070(17) 0.005(10) -0.002(9) 0.003(8) C29 0.092(14) 0.056(19) 0.06(2) 0.028(12) 0.023(13) 0.027(13) 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' 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' Au Au -0.6570 6.0260 '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 . 0.40226000 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 173.2(11) . . ? C1 Au1 P1 175.7(12) . . ? C10 P1 Au1 110.7(8) . . ? C10 P1 C14 103.8(9) . . ? C12 P1 Au1 113.7(7) . . ? C12 P1 C10 105.7(8) . . ? C12 P1 C14 105.2(10) . . ? C14 P1 Au1 116.7(7) . . ? C30 P2 Au2 110.7(7) . . ? C30 P2 C32 106.8(9) . . ? C30 P2 C34 104.6(9) . . ? C32 P2 Au2 115.1(7) . . ? C32 P2 C34 108.5(9) . . ? C34 P2 Au2 110.6(7) . . ? C24 C23 C22 118.3(17) . . ? C28 C23 C22 123.1(19) . . ? C28 C23 C24 119(2) . . ? C22 C21 Au2 173(4) . . ? O2 C26 C27 122.3(18) . . ? C25 C26 O2 118.7(19) . . ? C25 C26 C27 119(2) . . ? C21 C22 C23 174(4) . . ? C26 O2 C29 117.6(17) . . ? C2 C1 Au1 174(4) . . ? C1 C2 C3 178(3) . . ? C26 C27 H27 120.9 . . ? C28 C27 C26 118.1(17) . . ? C28 C27 H27 120.9 . . ? C23 C24 H24 120.0 . . ? C25 C24 C23 119.9(17) . . ? C25 C24 H24 120.0 . . ? C23 C28 C27 122.3(19) . . ? C23 C28 H28 118.9 . . ? C27 C28 H28 118.9 . . ? C26 C25 H25 118.9 . . ? C24 C25 C26 122.2(18) . . ? C24 C25 H25 118.9 . . ? C8 C7 H7 120.3 . . ? C8 C7 C6 119(2) . . ? C6 C7 H7 120.3 . . ? C7 C8 H8 118.5 . . ? C7 C8 C3 123(2) . . ? C3 C8 H8 118.5 . . ? C2 C3 C8 121(2) . . ? C4 C3 C2 124(2) . . ? C4 C3 C8 115(2) . . ? P1 C10 H10A 108.9 . . ? P1 C10 H10B 108.9 . . ? H10A C10 H10B 107.8 . . ? C11 C10 P1 113.2(14) . . ? C11 C10 H10A 108.9 . . ? C11 C10 H10B 108.9 . . ? 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 108.5 . . ? P2 C30 H30B 108.5 . . ? C31 C30 P2 115.3(13) . . ? C31 C30 H30A 108.5 . . ? C31 C30 H30B 108.5 . . ? H30A C30 H30B 107.5 . . ? C9 O1 C6 120.2(19) . . ? C3 C4 H4 118.8 . . ? C3 C4 C5 122.3(19) . . ? C5 C4 H4 118.8 . . ? P2 C32 H32A 109.1 . . ? P2 C32 H32B 109.1 . . ? H32A C32 H32B 107.9 . . ? C33 C32 P2 112.4(14) . . ? C33 C32 H32A 109.1 . . ? C33 C32 H32B 109.1 . . ? P1 C12 H12A 108.3 . . ? P1 C12 H12B 108.3 . . ? H12A C12 H12B 107.4 . . ? C13 C12 P1 116.1(15) . . ? C13 C12 H12A 108.3 . . ? C13 C12 H12B 108.3 . . ? P1 C14 H14A 108.4 . . ? P1 C14 H14B 108.4 . . ? H14A C14 H14B 107.4 . . ? C15 C14 P1 115.6(14) . . ? C15 C14 H14A 108.4 . . ? C15 C14 H14B 108.4 . . ? 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 109.5 . . ? P2 C34 H34B 109.5 . . ? C35 C34 P2 110.8(12) . . ? C35 C34 H34A 109.5 . . ? C35 C34 H34B 109.5 . . ? H34A C34 H34B 108.1 . . ? C7 C6 O1 114(2) . . ? C5 C6 C7 122(2) . . ? C5 C6 O1 124(2) . . ? C4 C5 H5 120.7 . . ? C6 C5 C4 118.7(17) . . ? C6 C5 H5 120.7 . . ? 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 2.292(11) . ? Au2 C21 2.01(4) . ? Au1 P1 2.271(12) . ? Au1 C1 2.01(4) . ? P1 C10 1.809(18) . ? P1 C12 1.794(16) . ? P1 C14 1.828(18) . ? P2 C30 1.794(17) . ? P2 C32 1.801(18) . ? P2 C34 1.840(13) . ? C23 C22 1.46(5) . ? C23 C24 1.42(2) . ? C23 C28 1.34(2) . ? C21 C22 1.18(4) . ? C26 O2 1.37(3) . ? C26 C27 1.42(3) . ? C26 C25 1.36(2) . ? O2 C29 1.41(2) . ? C1 C2 1.19(4) . ? C2 C3 1.41(4) . ? C27 H27 0.9300 . ? C27 C28 1.39(3) . ? C24 H24 0.9300 . ? C24 C25 1.35(2) . ? C28 H28 0.9300 . ? C25 H25 0.9300 . ? C7 H7 0.9300 . ? C7 C8 1.35(3) . ? C7 C6 1.37(3) . ? C8 H8 0.9300 . ? C8 C3 1.43(3) . ? C3 C4 1.40(3) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C10 C11 1.51(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 1.51(2) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? O1 C9 1.36(3) . ? O1 C6 1.40(3) . ? C4 H4 0.9300 . ? C4 C5 1.40(3) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C32 C33 1.56(3) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C13 1.472(19) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.51(3) . ? 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 1.534(19) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C6 C5 1.36(3) . ? 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 43.3(15) . . . . ? Au2 P2 C32 C33 -174.6(11) . . . . ? Au2 P2 C34 C35 63.0(12) . . . . ? Au1 P1 C10 C11 31.9(14) . . . . ? Au1 P1 C12 C13 -59.3(15) . . . . ? Au1 P1 C14 C15 -173.9(12) . . . . ? C23 C24 C25 C26 1(4) . . . . ? C26 C27 C28 C23 -1(4) . . . . ? C22 C23 C24 C25 -179(3) . . . . ? C22 C23 C28 C27 178(3) . . . . ? O2 C26 C27 C28 177(2) . . . . ? O2 C26 C25 C24 -178(2) . . . . ? C2 C3 C4 C5 -175(3) . . . . ? C27 C26 O2 C29 12(4) . . . . ? C27 C26 C25 C24 0(4) . . . . ? C24 C23 C28 C27 1(4) . . . . ? C28 C23 C24 C25 -1(4) . . . . ? C25 C26 O2 C29 -171(2) . . . . ? C25 C26 C27 C28 0(4) . . . . ? C7 C8 C3 C2 174(3) . . . . ? C7 C8 C3 C4 -1(4) . . . . ? C7 C6 C5 C4 4(4) . . . . ? C8 C7 C6 O1 177(2) . . . . ? C8 C7 C6 C5 -5(4) . . . . ? C8 C3 C4 C5 0(4) . . . . ? C3 C4 C5 C6 -1(4) . . . . ? C10 P1 C12 C13 62.3(16) . . . . ? C10 P1 C14 C15 63.9(16) . . . . ? C30 P2 C32 C33 62.1(14) . . . . ? C30 P2 C34 C35 -177.8(11) . . . . ? O1 C6 C5 C4 -178(2) . . . . ? C32 P2 C30 C31 169.3(13) . . . . ? C32 P2 C34 C35 -64.1(14) . . . . ? C12 P1 C10 C11 -91.7(15) . . . . ? C12 P1 C14 C15 -46.8(17) . . . . ? C14 P1 C10 C11 157.9(13) . . . . ? C14 P1 C12 C13 171.7(14) . . . . ? C9 O1 C6 C7 -174(2) . . . . ? C9 O1 C6 C5 8(4) . . . . ? C34 P2 C30 C31 -75.8(16) . . . . ? C34 P2 C32 C33 -50.1(16) . . . . ? C6 C7 C8 C3 3(4) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.31(4) 2 0.69(4)