#------------------------------------------------------------------------------ #$Date: 2025-01-10 01:45:50 +0200 (Fri, 10 Jan 2025) $ #$Revision: 297250 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573651.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_1573651 _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 _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 17.1407(10) _cell_length_b 9.8864(4) _cell_length_c 16.8388(12) _cell_measurement_reflns_used 11118 _cell_measurement_temperature 295.5(5) _cell_measurement_theta_max 22.7830 _cell_measurement_theta_min 2.0840 _cell_volume 2853.5(3) _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)' _diffrn_ambient_environment 'Diamond Anvil Cell filled with silicone oil' _diffrn_ambient_pressure 1120000 _diffrn_ambient_temperature 295.5(5) _diffrn_crystal_treatment 'pressurized rapidly in silicone oil as a hydrostatic medium' _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.0128 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 0.914 _diffrn_measured_fraction_theta_max 0.885 _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 -88.00 5.00 1.00 90.00 -- -25.00 114.00 -45.00 93 2 \w -37.00 29.00 1.00 90.00 -- -25.00 -39.00-167.00 66 3 \w -26.00 10.00 1.00 90.00 -- -25.00 67.00 -23.00 36 4 \w -14.00 18.00 1.00 90.00 -- -25.00 -97.00 35.00 32 5 \w -14.00 21.00 1.00 90.00 -- -25.00 -97.00-143.00 35 6 \w 2.00 43.00 1.00 90.00 -- -25.00 -26.00 8.00 41 7 \w -97.00 -14.00 1.00 90.00 -- -25.00 135.00 123.00 83 8 \w -64.00 28.00 1.00 90.00 -- -25.00 53.00 162.00 92 9 \w -29.00 37.00 1.00 90.00 -- 25.08 39.00 167.00 66 10 \w -20.00 60.00 1.00 90.00 -- 25.08 -67.00 23.00 80 11 \w -12.00 14.00 1.00 90.00 -- 25.08 97.00 143.00 26 12 \w -28.00 62.00 1.00 90.00 -- 25.08 -39.00-167.00 90 13 \w -54.00 42.00 1.00 90.00 -- 25.08 26.00 -8.00 96 14 \w -16.00 14.00 1.00 90.00 -- 25.08 97.00 -35.00 30 ; _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 52 deg.' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0198248000 _diffrn_orient_matrix_UB_12 0.0263518000 _diffrn_orient_matrix_UB_13 0.0031499000 _diffrn_orient_matrix_UB_21 0.0167071000 _diffrn_orient_matrix_UB_22 -0.0148102000 _diffrn_orient_matrix_UB_23 0.0415346000 _diffrn_orient_matrix_UB_31 0.0197816000 _diffrn_orient_matrix_UB_32 -0.0138687000 _diffrn_orient_matrix_UB_33 -0.0382694000 _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 0.0873 _diffrn_reflns_av_unetI/netI 0.0636 _diffrn_reflns_Laue_measured_fraction_full 0.914 _diffrn_reflns_Laue_measured_fraction_max 0.885 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 40946 _diffrn_reflns_point_group_measured_fraction_full 0.917 _diffrn_reflns_point_group_measured_fraction_max 0.883 _diffrn_reflns_theta_full 19.665 _diffrn_reflns_theta_max 23.002 _diffrn_reflns_theta_min 1.875 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Ag) X-ray Source' _exptl_absorpt_coefficient_mu 5.627 _exptl_absorpt_correction_T_max 0.61198 _exptl_absorpt_correction_T_min 0.60373 _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 2.078 _exptl_crystal_description needle _exptl_crystal_F_000 1712 _exptl_crystal_preparation 'Mounted in a Diamond-Anvil Cell using silicone oil as pressure medium.,Luminescent' _exptl_crystal_pressure_history 'Pressurized to 1.12 GPa and left to stabilize over ? hours.' _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: n-pentane/dichloromethane' _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.09 _exptl_crystal_size_rad 0.400 _refine_diff_density_max 1.981 _refine_diff_density_min -1.439 _refine_diff_density_rms 0.179 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.54(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 334 _refine_ls_number_reflns 7156 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.000 _refine_ls_R_factor_all 0.0691 _refine_ls_R_factor_gt 0.0440 _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^)+(0.0414P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0864 _refine_ls_wR_factor_ref 0.0982 _reflns_Friedel_coverage 0.891 _reflns_Friedel_fraction_full 0.921 _reflns_Friedel_fraction_max 0.882 _reflns_number_gt 5364 _reflns_number_total 7156 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4dt03036b2.cif _cod_data_source_block appr2_1p12GPa _cod_database_code 1573651 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C15 H22 O P Au' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.631 _shelx_estimated_absorpt_t_min 0.431 _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: 0.46(3) 0.54(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.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) 3.b Aromatic/amide H refined with riding coordinates: C27(H27), C24(H24), C28(H28), C25(H25), C7(H7), C8(H8), C4(H4), C5(H5) 3.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 appr2_1p12GPa_a.res in Pca2(1) appr2_1p12GPa.res created by SHELXL-2018/3 at 15:06:00 on 06-May-2024 REM transformed to space group : REM Old TITL appr2_1p12GPa in Pca2(1) REM SHELXT solution in Pca2(1): R1 0.066, Rweak 0.004, Alpha 0.024 REM 0.408 for 161 systematic absences, Orientation as input REM Flack x = 0.469 ( 0.023 ) from 1842 Parsons' quotients REM Formula found by SHELXT: C31 O P1 Au1 CELL 0.56087 17.1407 9.8864 16.8388 90 90 90 ZERR 8 0.001 0.0004 0.0012 0 0 0 LATT -1 SYMM 0.5+X,+Y,-Z SYMM 0.5-X,0.5+Y,+Z SYMM -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 L.S. 20 PLAN 7 SIZE 0.18 0.13 0.09 TEMP 22 CONF BOND LIST 6 MORE -1 BOND $H fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT 1 -2 7 REM REM REM WGHT 0.041400 BASF 0.54338 FVAR 0.11753 AU2 5 0.633315 -0.007049 0.421075 11.00000 0.03396 0.02591 = 0.03080 0.00483 -0.00141 -0.00109 AU1 5 0.377008 0.705929 0.077352 11.00000 0.03231 0.02760 = 0.03019 0.00475 0.00156 0.00011 P1 4 0.377225 0.900859 0.004768 11.00000 0.02454 0.02281 = 0.02772 0.00096 -0.00106 0.00044 P2 4 0.628237 -0.196475 0.497773 11.00000 0.02883 0.02477 = 0.02389 -0.00016 0.00112 -0.00117 C23 1 0.634717 0.414917 0.303479 11.00000 0.03134 0.03040 = 0.03763 -0.00930 0.00062 -0.00470 C21 1 0.634197 0.171382 0.366381 11.00000 0.03515 0.03315 = 0.03960 0.01031 0.00456 0.00286 C26 1 0.636877 0.671732 0.232109 11.00000 0.04030 0.01446 = 0.02355 -0.00217 0.00012 -0.00986 C22 1 0.635232 0.283885 0.338249 11.00000 0.03859 0.02944 = 0.02842 0.00316 0.00436 -0.00158 O2 3 0.642682 0.794934 0.197125 11.00000 0.07100 0.03280 = 0.04068 0.01830 -0.00036 -0.00452 C1 1 0.378708 0.525146 0.132331 11.00000 0.04134 0.03378 = 0.03905 0.00447 -0.00570 -0.00011 C2 1 0.378913 0.414429 0.158194 11.00000 0.03354 0.03723 = 0.03144 0.00358 0.00098 -0.00116 C27 1 0.567553 0.620397 0.262097 11.00000 0.02908 0.03313 = 0.03091 0.01030 0.00066 0.00728 AFIX 43 H27 2 0.521696 0.670329 0.258642 11.00000 -1.20000 AFIX 0 C24 1 0.704171 0.469956 0.275631 11.00000 0.02680 0.03014 = 0.03524 0.00144 -0.00304 0.00521 AFIX 43 H24 2 0.750392 0.421268 0.280041 11.00000 -1.20000 AFIX 0 C28 1 0.567588 0.492528 0.297592 11.00000 0.03112 0.02887 = 0.03871 0.00203 -0.00314 -0.01623 AFIX 43 H28 2 0.521112 0.458462 0.317893 11.00000 -1.20000 AFIX 0 C25 1 0.704535 0.598994 0.240861 11.00000 0.03703 0.03241 = 0.03489 0.00043 0.00983 -0.01056 AFIX 43 H25 2 0.751435 0.635842 0.223452 11.00000 -1.20000 AFIX 0 C7 1 0.449157 0.112256 0.270087 11.00000 0.02784 0.03899 = 0.04686 -0.00736 -0.01448 0.01035 AFIX 43 H7 2 0.492481 0.087312 0.299935 11.00000 -1.20000 AFIX 0 C8 1 0.445406 0.235973 0.236495 11.00000 0.02692 0.03811 = 0.03709 -0.00232 0.00026 -0.00841 AFIX 43 H8 2 0.487252 0.294975 0.242480 11.00000 -1.20000 AFIX 0 C3 1 0.379601 0.278343 0.192452 11.00000 0.04211 0.02280 = 0.01018 0.00643 0.00721 0.01193 C10 1 0.404406 0.867446 -0.097221 11.00000 0.03551 0.02242 = 0.03529 0.00223 -0.00541 0.00030 AFIX 23 H10A 2 0.380938 0.935725 -0.130994 11.00000 -1.20000 H10B 2 0.460592 0.875520 -0.102199 11.00000 -1.20000 AFIX 0 C11 1 0.379272 0.725972 -0.127144 11.00000 0.03662 0.02961 = 0.06641 -0.01028 0.00288 -0.00855 AFIX 137 H11A 2 0.391449 0.717664 -0.182578 11.00000 -1.50000 H11B 2 0.324125 0.714963 -0.119583 11.00000 -1.50000 H11C 2 0.406656 0.657544 -0.097832 11.00000 -1.50000 AFIX 0 C31 1 0.662315 -0.037230 0.629205 11.00000 0.05221 0.03974 = 0.03117 -0.00862 -0.01094 0.01158 AFIX 137 H31A 2 0.675379 0.034011 0.592820 11.00000 -1.50000 H31B 2 0.693397 -0.028614 0.676361 11.00000 -1.50000 H31C 2 0.608061 -0.031148 0.642901 11.00000 -1.50000 AFIX 0 C30 1 0.678348 -0.173562 0.590393 11.00000 0.03026 0.03059 = 0.04489 -0.00115 -0.00705 -0.00029 AFIX 23 H30A 2 0.662782 -0.244872 0.626648 11.00000 -1.20000 H30B 2 0.734014 -0.182304 0.581378 11.00000 -1.20000 AFIX 0 O1 3 0.398246 -0.100483 0.299435 11.00000 0.08511 0.04364 = 0.05690 0.02352 -0.03286 -0.01632 C4 1 0.318827 0.186723 0.183629 11.00000 0.02433 0.04623 = 0.03090 -0.00259 -0.00258 0.00128 AFIX 43 H4 2 0.274705 0.211621 0.155002 11.00000 -1.20000 AFIX 0 C32 1 0.668881 -0.348185 0.455107 11.00000 0.04731 0.03486 = 0.03144 -0.00493 0.00319 -0.00325 AFIX 23 H32A 2 0.645625 -0.362709 0.403288 11.00000 -1.20000 H32B 2 0.724473 -0.335254 0.447466 11.00000 -1.20000 AFIX 0 C12 1 0.283494 0.985402 -0.000373 11.00000 0.02598 0.03794 = 0.04932 0.00539 -0.00266 0.00494 AFIX 23 H12A 2 0.268510 1.013209 0.052723 11.00000 -1.20000 H12B 2 0.288992 1.066465 -0.032340 11.00000 -1.20000 AFIX 0 C14 1 0.445798 1.031465 0.036806 11.00000 0.03265 0.03102 = 0.02902 0.00118 -0.00376 -0.00448 AFIX 23 H14A 2 0.438736 1.046768 0.093251 11.00000 -1.20000 H14B 2 0.498481 0.998204 0.028995 11.00000 -1.20000 AFIX 0 C9 1 0.347163 -0.206182 0.284705 11.00000 0.06362 0.03562 = 0.06039 0.00390 0.01074 -0.00850 AFIX 137 H9A 2 0.336836 -0.211482 0.228758 11.00000 -1.50000 H9B 2 0.299212 -0.190776 0.312739 11.00000 -1.50000 H9C 2 0.370053 -0.289515 0.302413 11.00000 -1.50000 AFIX 0 C35 1 0.477434 -0.262963 0.453546 11.00000 0.03325 0.04722 = 0.04822 -0.00061 -0.00619 -0.00739 AFIX 137 H35A 2 0.476317 -0.184998 0.419580 11.00000 -1.50000 H35B 2 0.425396 -0.283843 0.470695 11.00000 -1.50000 H35C 2 0.498511 -0.338559 0.424910 11.00000 -1.50000 AFIX 0 C34 1 0.528331 -0.233590 0.525665 11.00000 0.02844 0.05144 = 0.02289 0.01270 0.00210 0.00096 AFIX 23 H34A 2 0.527672 -0.311261 0.560854 11.00000 -1.20000 H34B 2 0.506887 -0.157126 0.554414 11.00000 -1.20000 AFIX 0 C6 1 0.388117 0.023182 0.259721 11.00000 0.02772 0.03995 = 0.03830 0.00210 -0.00381 -0.00233 C5 1 0.322983 0.058734 0.216866 11.00000 0.03745 0.04223 = 0.02554 -0.00756 0.01004 -0.01406 AFIX 43 H5 2 0.282237 -0.002360 0.210277 11.00000 -1.20000 AFIX 0 C33 1 0.656100 -0.474275 0.505757 11.00000 0.08063 0.03743 = 0.05710 -0.00231 -0.01662 0.02499 AFIX 137 H33A 2 0.661988 -0.553486 0.473329 11.00000 -1.50000 H33B 2 0.604493 -0.472400 0.527879 11.00000 -1.50000 H33C 2 0.693780 -0.476252 0.547920 11.00000 -1.50000 AFIX 0 C15 1 0.437454 1.165807 -0.006232 11.00000 0.03329 0.03299 = 0.08245 0.00467 -0.00497 -0.00584 AFIX 137 H15A 2 0.437618 1.150549 -0.062535 11.00000 -1.50000 H15B 2 0.480233 1.223799 0.007722 11.00000 -1.50000 H15C 2 0.389241 1.207935 0.008930 11.00000 -1.50000 AFIX 0 C13 1 0.220389 0.901349 -0.034258 11.00000 0.03036 0.03953 = 0.06144 -0.01910 -0.00800 0.00443 AFIX 137 H13A 2 0.227124 0.894585 -0.090716 11.00000 -1.50000 H13B 2 0.170843 0.942269 -0.022883 11.00000 -1.50000 H13C 2 0.222227 0.812617 -0.011177 11.00000 -1.50000 AFIX 0 C29 1 0.576701 0.882340 0.200560 11.00000 0.07423 0.02711 = 0.07661 0.02529 0.01031 0.00510 AFIX 137 H29A 2 0.539577 0.855994 0.160774 11.00000 -1.50000 H29B 2 0.593029 0.973823 0.191123 11.00000 -1.50000 H29C 2 0.553030 0.876108 0.252100 11.00000 -1.50000 AFIX 0 HKLF 4 REM appr2_1p12GPa_a.res in Pca2(1) REM wR2 = 0.0982, GooF = S = 1.000, Restrained GooF = 1.000 for all data REM R1 = 0.0440 for 5364 Fo > 4sig(Fo) and 0.0691 for all 7156 data REM 334 parameters refined using 1 restraints END WGHT 0.0414 0.0000 REM Highest difference peak 1.981, deepest hole -1.439, 1-sigma level 0.179 Q1 1 0.4106 0.7036 0.1202 11.00000 0.05 1.98 Q2 1 0.3419 0.7057 0.0266 11.00000 0.05 1.90 Q3 1 0.6649 -0.0033 0.3812 11.00000 0.05 1.85 Q4 1 0.6639 -0.0026 0.4644 11.00000 0.05 1.83 Q5 1 0.3435 0.7062 0.1244 11.00000 0.05 1.61 Q6 1 0.5984 0.0023 0.4648 11.00000 0.05 1.61 Q7 1 0.4097 0.7029 0.0352 11.00000 0.05 1.60 ; _shelx_res_checksum 498 _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 3.120 _oxdiff_exptl_absorpt_empirical_full_min 0.601 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, y, -z' '-x+1/2, y+1/2, z' '-x, 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 0.63331(3) -0.00705(4) 0.42107(4) 0.03022(15) Uani 1 1 d . . . . . Au1 Au 0.37701(3) 0.70593(4) 0.07735(4) 0.03003(15) Uani 1 1 d . . . . . P1 P 0.37723(17) 0.9009(7) 0.0048(3) 0.0250(13) Uani 1 1 d . . . . . P2 P 0.62824(18) -0.1965(7) 0.4978(3) 0.0258(13) Uani 1 1 d . . . . . C23 C 0.6347(7) 0.415(2) 0.3035(13) 0.033(4) Uani 1 1 d . . . . . C21 C 0.6342(8) 0.171(2) 0.3664(13) 0.036(5) Uani 1 1 d . . . . . C26 C 0.6369(8) 0.6717(13) 0.2321(10) 0.026(3) Uani 1 1 d . . . . . C22 C 0.6352(8) 0.284(2) 0.3382(12) 0.032(4) Uani 1 1 d . . . . . O2 O 0.6427(6) 0.7949(14) 0.1971(8) 0.048(3) Uani 1 1 d . . . . . C1 C 0.3787(8) 0.525(2) 0.1323(13) 0.038(5) Uani 1 1 d . . . . . C2 C 0.3789(8) 0.414(2) 0.1582(12) 0.034(4) Uani 1 1 d . . . . . C27 C 0.5676(8) 0.6204(13) 0.2621(9) 0.031(3) Uani 1 1 d . . . . . H27 H 0.521696 0.670329 0.258642 0.037 Uiso 1 1 calc R U . . . C24 C 0.7042(7) 0.4700(11) 0.2756(9) 0.031(3) Uani 1 1 d . . . . . H24 H 0.750392 0.421268 0.280041 0.037 Uiso 1 1 calc R U . . . C28 C 0.5676(7) 0.4925(14) 0.2976(8) 0.033(3) Uani 1 1 d . . . . . H28 H 0.521112 0.458462 0.317893 0.039 Uiso 1 1 calc R U . . . C25 C 0.7045(8) 0.5990(12) 0.2409(9) 0.035(4) Uani 1 1 d . . . . . H25 H 0.751435 0.635842 0.223452 0.042 Uiso 1 1 calc R U . . . C7 C 0.4492(8) 0.1123(14) 0.2701(10) 0.038(4) Uani 1 1 d . . . . . H7 H 0.492481 0.087312 0.299935 0.045 Uiso 1 1 calc R U . . . C8 C 0.4454(7) 0.2360(13) 0.2365(10) 0.034(3) Uani 1 1 d . . . . . H8 H 0.487252 0.294975 0.242480 0.041 Uiso 1 1 calc R U . . . C3 C 0.3796(7) 0.2783(18) 0.1925(10) 0.025(4) Uani 1 1 d . . . . . C10 C 0.4044(8) 0.8674(11) -0.0972(8) 0.031(3) Uani 1 1 d . . . . . H10A H 0.380938 0.935725 -0.130994 0.037 Uiso 1 1 calc R U . . . H10B H 0.460592 0.875520 -0.102199 0.037 Uiso 1 1 calc R U . . . C11 C 0.3793(8) 0.7260(15) -0.1271(13) 0.044(4) Uani 1 1 d . . . . . H11A H 0.391449 0.717664 -0.182578 0.066 Uiso 1 1 calc R U . . . H11B H 0.324125 0.714963 -0.119583 0.066 Uiso 1 1 calc R U . . . H11C H 0.406656 0.657544 -0.097832 0.066 Uiso 1 1 calc R U . . . C31 C 0.6623(8) -0.0372(13) 0.6292(10) 0.041(4) Uani 1 1 d . . . . . H31A H 0.675379 0.034011 0.592820 0.062 Uiso 1 1 calc R U . . . H31B H 0.693397 -0.028614 0.676361 0.062 Uiso 1 1 calc R U . . . H31C H 0.608061 -0.031148 0.642901 0.062 Uiso 1 1 calc R U . . . C30 C 0.6783(8) -0.1736(12) 0.5904(9) 0.035(4) Uani 1 1 d . . . . . H30A H 0.662782 -0.244872 0.626648 0.042 Uiso 1 1 calc R U . . . H30B H 0.734014 -0.182304 0.581378 0.042 Uiso 1 1 calc R U . . . O1 O 0.3982(8) -0.1005(14) 0.2994(9) 0.062(4) Uani 1 1 d . . . . . C4 C 0.3188(7) 0.1867(13) 0.1836(9) 0.034(3) Uani 1 1 d . . . . . H4 H 0.274705 0.211621 0.155002 0.041 Uiso 1 1 calc R U . . . C32 C 0.6689(8) -0.3482(12) 0.4551(9) 0.038(3) Uani 1 1 d . . . . . H32A H 0.645625 -0.362709 0.403288 0.045 Uiso 1 1 calc R U . . . H32B H 0.724473 -0.335254 0.447466 0.045 Uiso 1 1 calc R U . . . C12 C 0.2835(6) 0.9854(16) -0.0004(9) 0.038(3) Uani 1 1 d . . . . . H12A H 0.268510 1.013209 0.052723 0.045 Uiso 1 1 calc R U . . . H12B H 0.288992 1.066465 -0.032340 0.045 Uiso 1 1 calc R U . . . C14 C 0.4458(8) 1.0315(11) 0.0368(9) 0.031(3) Uani 1 1 d . . . . . H14A H 0.438736 1.046768 0.093251 0.037 Uiso 1 1 calc R U . . . H14B H 0.498481 0.998204 0.028995 0.037 Uiso 1 1 calc R U . . . C9 C 0.3472(9) -0.2062(15) 0.2847(11) 0.053(5) Uani 1 1 d . . . . . H9A H 0.336836 -0.211482 0.228758 0.080 Uiso 1 1 calc R U . . . H9B H 0.299212 -0.190776 0.312739 0.080 Uiso 1 1 calc R U . . . H9C H 0.370053 -0.289515 0.302413 0.080 Uiso 1 1 calc R U . . . C35 C 0.4774(8) -0.2630(13) 0.4535(10) 0.043(4) Uani 1 1 d . . . . . H35A H 0.476317 -0.184998 0.419580 0.064 Uiso 1 1 calc R U . . . H35B H 0.425396 -0.283843 0.470695 0.064 Uiso 1 1 calc R U . . . H35C H 0.498511 -0.338559 0.424910 0.064 Uiso 1 1 calc R U . . . C34 C 0.5283(7) -0.2336(14) 0.5257(10) 0.034(3) Uani 1 1 d . . . . . H34A H 0.527672 -0.311261 0.560854 0.041 Uiso 1 1 calc R U . . . H34B H 0.506887 -0.157126 0.554414 0.041 Uiso 1 1 calc R U . . . C6 C 0.3881(8) 0.0232(17) 0.2597(11) 0.035(4) Uani 1 1 d . . . . . C5 C 0.3230(8) 0.0587(13) 0.2169(10) 0.035(4) Uani 1 1 d . . . . . H5 H 0.282237 -0.002360 0.210277 0.042 Uiso 1 1 calc R U . . . C33 C 0.6561(10) -0.4743(15) 0.5058(12) 0.058(5) Uani 1 1 d . . . . . H33A H 0.661988 -0.553486 0.473329 0.088 Uiso 1 1 calc R U . . . H33B H 0.604493 -0.472400 0.527879 0.088 Uiso 1 1 calc R U . . . H33C H 0.693780 -0.476252 0.547920 0.088 Uiso 1 1 calc R U . . . C15 C 0.4375(8) 1.1658(13) -0.0062(11) 0.050(5) Uani 1 1 d . . . . . H15A H 0.437618 1.150549 -0.062535 0.074 Uiso 1 1 calc R U . . . H15B H 0.480233 1.223799 0.007722 0.074 Uiso 1 1 calc R U . . . H15C H 0.389241 1.207935 0.008930 0.074 Uiso 1 1 calc R U . . . C13 C 0.2204(8) 0.9013(13) -0.0343(10) 0.044(4) Uani 1 1 d . . . . . H13A H 0.227124 0.894585 -0.090716 0.066 Uiso 1 1 calc R U . . . H13B H 0.170843 0.942269 -0.022883 0.066 Uiso 1 1 calc R U . . . H13C H 0.222227 0.812617 -0.011177 0.066 Uiso 1 1 calc R U . . . C29 C 0.5767(10) 0.8823(13) 0.2006(11) 0.059(5) Uani 1 1 d . . . . . H29A H 0.539577 0.855994 0.160774 0.089 Uiso 1 1 calc R U . . . H29B H 0.593029 0.973823 0.191123 0.089 Uiso 1 1 calc R U . . . H29C H 0.553030 0.876108 0.252100 0.089 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 0.0340(3) 0.0259(3) 0.0308(4) 0.0048(5) -0.0014(2) -0.0011(2) Au1 0.0323(3) 0.0276(3) 0.0302(4) 0.0047(5) 0.0016(2) 0.00011(18) P1 0.025(2) 0.023(3) 0.028(4) 0.0010(18) -0.0011(14) 0.0004(12) P2 0.029(3) 0.025(3) 0.024(4) -0.0002(17) 0.0011(14) -0.0012(12) C23 0.031(9) 0.030(9) 0.038(13) -0.009(9) 0.001(6) -0.005(6) C21 0.035(9) 0.033(11) 0.040(15) 0.010(9) 0.005(6) 0.003(5) C26 0.040(8) 0.014(6) 0.024(10) -0.002(6) 0.000(6) -0.010(4) C22 0.039(9) 0.029(9) 0.028(12) 0.003(9) 0.004(6) -0.002(6) O2 0.071(8) 0.033(6) 0.041(9) 0.018(6) 0.000(6) -0.005(6) C1 0.041(10) 0.034(11) 0.039(15) 0.004(9) -0.006(6) 0.000(5) C2 0.034(9) 0.037(10) 0.031(12) 0.004(9) 0.001(6) -0.001(6) C27 0.029(8) 0.033(6) 0.031(10) 0.010(6) 0.001(6) 0.007(5) C24 0.027(7) 0.030(7) 0.035(10) 0.001(6) -0.003(5) 0.005(5) C28 0.031(7) 0.029(5) 0.039(10) 0.002(7) -0.003(5) -0.016(6) C25 0.037(9) 0.032(7) 0.035(11) 0.000(7) 0.010(6) -0.011(5) C7 0.028(8) 0.039(7) 0.047(12) -0.007(7) -0.014(7) 0.010(6) C8 0.027(7) 0.038(7) 0.037(11) -0.002(7) 0.000(6) -0.008(5) C3 0.042(9) 0.023(8) 0.010(10) 0.006(7) 0.007(5) 0.012(6) C10 0.036(8) 0.022(5) 0.035(10) 0.002(5) -0.005(6) 0.000(5) C11 0.037(8) 0.030(7) 0.066(14) -0.010(8) 0.003(7) -0.009(5) C31 0.052(10) 0.040(8) 0.031(11) -0.009(7) -0.011(7) 0.012(6) C30 0.030(8) 0.031(6) 0.045(12) -0.001(6) -0.007(6) 0.000(5) O1 0.085(10) 0.044(7) 0.057(11) 0.024(7) -0.033(8) -0.016(8) C4 0.024(7) 0.046(8) 0.031(10) -0.003(7) -0.003(5) 0.001(6) C32 0.047(9) 0.035(6) 0.031(11) -0.005(6) 0.003(7) -0.003(6) C12 0.026(7) 0.038(6) 0.049(11) 0.005(7) -0.003(6) 0.005(7) C14 0.033(8) 0.031(6) 0.029(10) 0.001(6) -0.004(6) -0.004(5) C9 0.064(11) 0.036(7) 0.060(15) 0.004(8) 0.011(9) -0.009(7) C35 0.033(9) 0.047(8) 0.048(12) -0.001(7) -0.006(6) -0.007(6) C34 0.028(8) 0.051(8) 0.023(10) 0.013(7) 0.002(5) 0.001(6) C6 0.028(7) 0.040(9) 0.038(12) 0.002(8) -0.004(6) -0.002(6) C5 0.037(9) 0.042(7) 0.026(11) -0.008(7) 0.010(6) -0.014(6) C33 0.081(12) 0.037(9) 0.057(15) -0.002(7) -0.017(9) 0.025(8) C15 0.033(9) 0.033(7) 0.082(16) 0.005(7) -0.005(7) -0.006(6) C13 0.030(8) 0.040(7) 0.061(13) -0.019(8) -0.008(6) 0.004(6) C29 0.074(13) 0.027(7) 0.077(16) 0.025(8) 0.010(10) 0.005(7) 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 . . . 0.99999993 0.00000000 0.00037559 omega rotation goniometer -1 . 0.36226000 0.00000000 0.00000000 1.00000000 kappa rotation goniometer -1 omega -0.01457000 -0.76608180 0.00000000 0.64274309 phi rotation goniometer -1 kappa . 0.00014120 0.00000000 0.99999999 theta rotation goniometer -1 . 0.42200000 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 172.8(6) . . ? C1 Au1 P1 174.9(6) . . ? C10 P1 Au1 110.8(5) . . ? C10 P1 C12 105.5(7) . . ? C10 P1 C14 104.1(7) . . ? C12 P1 Au1 114.4(5) . . ? C12 P1 C14 105.0(7) . . ? C14 P1 Au1 116.1(5) . . ? C30 P2 Au2 111.8(5) . . ? C30 P2 C32 105.4(7) . . ? C30 P2 C34 104.6(7) . . ? C32 P2 Au2 116.3(5) . . ? C32 P2 C34 107.4(7) . . ? C34 P2 Au2 110.5(5) . . ? C24 C23 C22 119.4(14) . . ? C28 C23 C22 122.6(14) . . ? C28 C23 C24 118.0(17) . . ? C22 C21 Au2 175(2) . . ? O2 C26 C27 123.3(13) . . ? O2 C26 C25 117.1(13) . . ? C25 C26 C27 119.5(13) . . ? C21 C22 C23 178(2) . . ? C26 O2 C29 118.0(12) . . ? C2 C1 Au1 174(2) . . ? C1 C2 C3 178(2) . . ? C26 C27 H27 120.5 . . ? C26 C27 C28 119.1(12) . . ? C28 C27 H27 120.5 . . ? C23 C24 H24 120.0 . . ? C23 C24 C25 120.0(13) . . ? C25 C24 H24 120.0 . . ? C23 C28 C27 122.1(13) . . ? C23 C28 H28 119.0 . . ? C27 C28 H28 119.0 . . ? C26 C25 C24 121.1(12) . . ? C26 C25 H25 119.4 . . ? C24 C25 H25 119.4 . . ? C8 C7 H7 120.3 . . ? C8 C7 C6 119.3(14) . . ? C6 C7 H7 120.3 . . ? C7 C8 H8 119.1 . . ? C7 C8 C3 121.8(13) . . ? C3 C8 H8 119.1 . . ? C8 C3 C2 119.0(14) . . ? C4 C3 C2 123.5(13) . . ? C4 C3 C8 117.5(14) . . ? P1 C10 H10A 108.8 . . ? P1 C10 H10B 108.8 . . ? H10A C10 H10B 107.7 . . ? C11 C10 P1 113.7(11) . . ? C11 C10 H10A 108.8 . . ? C11 C10 H10B 108.8 . . ? 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 108.9 . . ? P2 C30 H30B 108.9 . . ? C31 C30 P2 113.5(10) . . ? C31 C30 H30A 108.9 . . ? C31 C30 H30B 108.9 . . ? H30A C30 H30B 107.7 . . ? C9 O1 C6 119.6(12) . . ? C3 C4 H4 119.5 . . ? C5 C4 C3 120.9(13) . . ? C5 C4 H4 119.5 . . ? P2 C32 H32A 108.8 . . ? P2 C32 H32B 108.8 . . ? H32A C32 H32B 107.7 . . ? C33 C32 P2 113.7(11) . . ? C33 C32 H32A 108.8 . . ? C33 C32 H32B 108.8 . . ? P1 C12 H12A 108.7 . . ? P1 C12 H12B 108.7 . . ? H12A C12 H12B 107.6 . . ? C13 C12 P1 114.1(11) . . ? C13 C12 H12A 108.7 . . ? C13 C12 H12B 108.7 . . ? P1 C14 H14A 108.6 . . ? P1 C14 H14B 108.6 . . ? H14A C14 H14B 107.6 . . ? C15 C14 P1 114.6(10) . . ? C15 C14 H14A 108.6 . . ? C15 C14 H14B 108.6 . . ? 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 109.2 . . ? P2 C34 H34B 109.2 . . ? C35 C34 P2 111.9(10) . . ? C35 C34 H34A 109.2 . . ? C35 C34 H34B 109.2 . . ? H34A C34 H34B 107.9 . . ? C7 C6 O1 113.7(13) . . ? C5 C6 C7 121.3(15) . . ? C5 C6 O1 124.9(14) . . ? C4 C5 H5 120.4 . . ? C6 C5 C4 119.2(12) . . ? C6 C5 H5 120.4 . . ? 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 2.277(7) . ? Au2 C21 1.990(19) . ? Au1 P1 2.282(6) . ? Au1 C1 2.01(2) . ? P1 C10 1.810(14) . ? P1 C12 1.813(12) . ? P1 C14 1.828(13) . ? P2 C30 1.795(14) . ? P2 C32 1.803(14) . ? P2 C34 1.813(13) . ? C23 C22 1.42(3) . ? C23 C24 1.390(19) . ? C23 C28 1.387(19) . ? C21 C22 1.21(3) . ? C26 O2 1.357(19) . ? C26 C27 1.387(19) . ? C26 C25 1.373(18) . ? O2 C29 1.424(19) . ? C1 C2 1.18(3) . ? C2 C3 1.46(3) . ? C27 H27 0.9300 . ? C27 C28 1.398(19) . ? C24 H24 0.9300 . ? C24 C25 1.404(17) . ? C28 H28 0.9300 . ? C25 H25 0.9300 . ? C7 H7 0.9300 . ? C7 C8 1.349(19) . ? C7 C6 1.379(19) . ? C8 H8 0.9300 . ? C8 C3 1.413(19) . ? C3 C4 1.39(2) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C10 C11 1.548(18) . ? 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 1.523(17) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? O1 C9 1.386(19) . ? O1 C6 1.40(2) . ? C4 H4 0.9300 . ? C4 C5 1.385(19) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C32 C33 1.53(2) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C13 1.479(18) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.520(17) . ? 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 1.523(17) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C6 C5 1.38(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 42.8(12) . . . . ? Au2 P2 C32 C33 -174.0(10) . . . . ? Au2 P2 C34 C35 62.3(10) . . . . ? Au1 P1 C10 C11 31.3(11) . . . . ? Au1 P1 C12 C13 -58.2(13) . . . . ? Au1 P1 C14 C15 -172.8(10) . . . . ? C23 C24 C25 C26 -1(2) . . . . ? C26 C27 C28 C23 0(2) . . . . ? C22 C23 C24 C25 179.7(17) . . . . ? C22 C23 C28 C27 -178.9(17) . . . . ? O2 C26 C27 C28 -179.6(14) . . . . ? O2 C26 C25 C24 -179.3(15) . . . . ? C2 C3 C4 C5 179.5(16) . . . . ? C27 C26 O2 C29 8(2) . . . . ? C27 C26 C25 C24 4(2) . . . . ? C24 C23 C28 C27 3(2) . . . . ? C28 C23 C24 C25 -2(2) . . . . ? C25 C26 O2 C29 -168.6(15) . . . . ? C25 C26 C27 C28 -3(2) . . . . ? C7 C8 C3 C2 179.4(16) . . . . ? C7 C8 C3 C4 -1(2) . . . . ? C7 C6 C5 C4 0(3) . . . . ? C8 C7 C6 O1 -178.3(16) . . . . ? C8 C7 C6 C5 -1(3) . . . . ? C8 C3 C4 C5 0(2) . . . . ? C3 C4 C5 C6 1(2) . . . . ? C10 P1 C12 C13 63.7(13) . . . . ? C10 P1 C14 C15 65.2(12) . . . . ? C30 P2 C32 C33 61.5(13) . . . . ? C30 P2 C34 C35 -177.3(9) . . . . ? O1 C6 C5 C4 176.9(16) . . . . ? C32 P2 C30 C31 170.0(11) . . . . ? C32 P2 C34 C35 -65.5(11) . . . . ? C12 P1 C10 C11 -93.1(11) . . . . ? C12 P1 C14 C15 -45.4(13) . . . . ? C14 P1 C10 C11 156.7(10) . . . . ? C14 P1 C12 C13 173.4(12) . . . . ? C9 O1 C6 C7 -170.5(16) . . . . ? C9 O1 C6 C5 12(3) . . . . ? C34 P2 C30 C31 -76.8(12) . . . . ? C34 P2 C32 C33 -49.6(14) . . . . ? C6 C7 C8 C3 2(2) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.46(3) 2 0.54(3)