#------------------------------------------------------------------------------ #$Date: 2025-01-10 01:45:50 +0200 (Fri, 10 Jan 2025) $ #$Revision: 297250 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573649.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_1573649 _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 2024-03-11 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _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 17.1700(18) _cell_length_b 9.9744(5) _cell_length_c 17.6072(15) _cell_measurement_reflns_used 7718 _cell_measurement_temperature 295.8(2) _cell_measurement_theta_max 21.2490 _cell_measurement_theta_min 2.0500 _cell_volume 3015.4(4) _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 570000 _diffrn_ambient_temperature 295.8(2) _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 0.906 _diffrn_measured_fraction_theta_max 0.847 _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 -84.00 5.00 1.00 80.00 -- -25.00 114.00 -45.00 89 2 \w -24.00 29.00 1.00 80.00 -- -25.00 -39.00-167.00 53 3 \w -21.00 10.00 1.00 80.00 -- -25.00 67.00 -23.00 31 4 \w -10.00 21.00 1.00 80.00 -- -25.00 -97.00-143.00 31 5 \w 15.00 43.00 1.00 80.00 -- -25.00 -26.00 8.00 28 6 \w -96.00 -15.00 1.00 80.00 -- -25.00 135.00 123.00 81 7 \w -55.00 24.00 1.00 80.00 -- -25.00 53.00 162.00 79 8 \w -29.00 27.00 1.00 80.00 -- 25.08 39.00 167.00 56 9 \w -20.00 57.00 1.00 80.00 -- 25.08 -67.00 23.00 77 10 \w -12.00 6.00 1.00 80.00 -- 25.08 97.00 143.00 18 11 \w -28.00 51.00 1.00 80.00 -- 25.08 -39.00-167.00 79 12 \w -54.00 38.00 1.00 80.00 -- 25.08 26.00 -8.00 92 13 \w -16.00 4.00 1.00 80.00 -- 25.08 97.00 -35.00 20 ; _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 0.0259762790 _diffrn_orient_matrix_UB_12 0.0191461404 _diffrn_orient_matrix_UB_13 -0.0032118536 _diffrn_orient_matrix_UB_21 -0.0144909188 _diffrn_orient_matrix_UB_22 0.0163552461 _diffrn_orient_matrix_UB_23 -0.0410752654 _diffrn_orient_matrix_UB_31 -0.0134282048 _diffrn_orient_matrix_UB_32 0.0193172718 _diffrn_orient_matrix_UB_33 0.0380028220 _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 0.1107 _diffrn_reflns_av_unetI/netI 0.0869 _diffrn_reflns_Laue_measured_fraction_full 0.906 _diffrn_reflns_Laue_measured_fraction_max 0.847 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 31068 _diffrn_reflns_point_group_measured_fraction_full 0.907 _diffrn_reflns_point_group_measured_fraction_max 0.843 _diffrn_reflns_theta_full 19.665 _diffrn_reflns_theta_max 21.893 _diffrn_reflns_theta_min 1.872 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Ag) X-ray Source' _exptl_absorpt_coefficient_mu 5.325 _exptl_absorpt_correction_T_max 0.62791 _exptl_absorpt_correction_T_min 0.62006 _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 light violet' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary violet _exptl_crystal_density_diffrn 1.966 _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 0.57 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 1.516 _refine_diff_density_min -1.701 _refine_diff_density_rms 0.215 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.52(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 334 _refine_ls_number_reflns 6258 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.004 _refine_ls_R_factor_all 0.0821 _refine_ls_R_factor_gt 0.0476 _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^)+(0.0217P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0779 _refine_ls_wR_factor_ref 0.0910 _reflns_Friedel_coverage 0.881 _reflns_Friedel_fraction_full 0.908 _reflns_Friedel_fraction_max 0.838 _reflns_number_gt 4311 _reflns_number_total 6258 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4dt03036b2.cif _cod_data_source_block appr2_0p57GPa _cod_database_code 1573649 _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. ; _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: 0.48(4) 0.52(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.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_0p57GPa_a.res in Pca2(1) appr2_0p57GPa.res created by SHELXL-2018/3 at 09:21:27 on 11-Mar-2024 REM transformed to space group : REM transformed to space group : Pb21a:a-cb REM Old TITL appr2_0p57GPa in Pbc2(1) REM SHELXT solution in Pca2(1): R1 0.117, Rweak 0.005, Alpha 0.044 REM 0.355 for 165 systematic absences, Orientation a'=b, b'=a, c'=-c REM Flack x = 0.468 ( 0.017 ) from 1578 Parsons' quotients REM Formula found by SHELXT: C13 O7 P3 Au2 CELL 0.56087 17.17 9.9744 17.6072 90 90 90 ZERR 8 0.0018 0.0005 0.0015 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 10 TEMP 23 CONF BOND LIST 6 MORE -1 BOND $H fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 REM REM REM WGHT 0.021700 BASF 0.52173 FVAR 0.10745 AU2 5 0.632319 -0.002249 0.422951 11.00000 0.03513 0.03031 = 0.03948 0.00486 -0.00012 -0.00087 AU1 5 0.375646 0.700491 0.075980 11.00000 0.03471 0.03237 = 0.03826 0.00664 0.00194 0.00098 P1 4 0.376102 0.893269 0.003678 11.00000 0.02303 0.02521 = 0.04695 0.00274 -0.00006 0.00146 P2 4 0.626985 -0.190914 0.497478 11.00000 0.03382 0.02898 = 0.01953 0.00030 0.00174 0.00048 C23 1 0.634452 0.412527 0.303584 11.00000 0.03512 0.02325 = 0.05350 0.00320 0.00027 0.00264 C21 1 0.633289 0.172718 0.368178 11.00000 0.03447 0.03356 = 0.04646 0.00596 0.00298 0.00082 C26 1 0.636681 0.670110 0.234887 11.00000 0.03206 0.02578 = 0.05465 0.00602 0.00548 -0.00360 C22 1 0.634218 0.282173 0.336859 11.00000 0.03294 0.03932 = 0.01801 0.00279 0.00685 0.00161 O2 3 0.643510 0.790588 0.198493 11.00000 0.07919 0.03031 = 0.06077 0.02763 0.01511 -0.00110 C1 1 0.375066 0.522464 0.132917 11.00000 0.05319 0.05466 = 0.02006 0.01574 -0.00191 0.00159 C2 1 0.377370 0.412651 0.156262 11.00000 0.03491 0.03377 = 0.05598 0.00316 0.00582 0.01306 C27 1 0.569232 0.615896 0.263646 11.00000 0.03114 0.04658 = 0.03996 0.01626 0.00889 0.00828 AFIX 43 H27 2 0.522960 0.664071 0.260641 11.00000 -1.20000 AFIX 0 C24 1 0.702397 0.470105 0.274457 11.00000 0.03580 0.03725 = 0.03280 -0.00202 0.00602 -0.00178 AFIX 43 H24 2 0.748375 0.420955 0.276554 11.00000 -1.20000 AFIX 0 C28 1 0.569570 0.489027 0.297361 11.00000 0.02792 0.04181 = 0.04427 0.01052 -0.00354 -0.02557 AFIX 43 H28 2 0.522977 0.455493 0.316454 11.00000 -1.20000 AFIX 0 C25 1 0.704323 0.594996 0.243126 11.00000 0.03638 0.03725 = 0.04879 0.01694 0.00657 -0.00607 AFIX 43 H25 2 0.751608 0.630486 0.227020 11.00000 -1.20000 AFIX 0 C7 1 0.448471 0.110706 0.267498 11.00000 0.02926 0.05749 = 0.05540 -0.00897 -0.00890 0.00522 AFIX 43 H7 2 0.492775 0.084436 0.293989 11.00000 -1.20000 AFIX 0 C8 1 0.443756 0.238426 0.233674 11.00000 0.02888 0.05264 = 0.04791 -0.00434 -0.00281 -0.00287 AFIX 43 H8 2 0.484858 0.298139 0.239925 11.00000 -1.20000 AFIX 0 C3 1 0.379250 0.277911 0.191094 11.00000 0.02963 0.03693 = 0.03431 0.00244 0.00131 0.01067 C10 1 0.404274 0.861766 -0.097813 11.00000 0.04999 0.03373 = 0.01973 0.00718 -0.00537 0.00560 AFIX 23 H10A 2 0.381326 0.931081 -0.129314 11.00000 -1.20000 H10B 2 0.460414 0.869246 -0.102278 11.00000 -1.20000 AFIX 0 C11 1 0.379195 0.725085 -0.128365 11.00000 0.04228 0.03485 = 0.07863 -0.02069 0.01646 -0.01235 AFIX 137 H11A 2 0.398036 0.714401 -0.179341 11.00000 -1.50000 H11B 2 0.323383 0.719339 -0.128157 11.00000 -1.50000 H11C 2 0.400403 0.655619 -0.096799 11.00000 -1.50000 AFIX 0 C31 1 0.658608 -0.033714 0.627175 11.00000 0.05456 0.06001 = 0.02077 -0.01322 0.00166 -0.00535 AFIX 137 H31A 2 0.668449 0.036875 0.591376 11.00000 -1.50000 H31B 2 0.691583 -0.022254 0.670726 11.00000 -1.50000 H31C 2 0.605050 -0.030744 0.642735 11.00000 -1.50000 AFIX 0 C30 1 0.675787 -0.169655 0.589904 11.00000 0.04748 0.03223 = 0.03194 -0.00435 -0.00455 0.00393 AFIX 23 H30A 2 0.659062 -0.240677 0.623819 11.00000 -1.20000 H30B 2 0.731576 -0.178493 0.582819 11.00000 -1.20000 AFIX 0 O1 3 0.400285 -0.094801 0.297175 11.00000 0.08546 0.05585 = 0.05731 0.02025 -0.00918 -0.01503 C4 1 0.321389 0.188795 0.185266 11.00000 0.02890 0.04924 = 0.03788 0.00549 -0.01424 -0.00601 AFIX 43 H4 2 0.277657 0.210231 0.156566 11.00000 -1.20000 AFIX 0 C32 1 0.669425 -0.340925 0.455348 11.00000 0.02820 0.04172 = 0.06648 -0.02356 0.00339 -0.00250 AFIX 23 H32A 2 0.646122 -0.355026 0.405801 11.00000 -1.20000 H32B 2 0.724698 -0.325894 0.447784 11.00000 -1.20000 AFIX 0 C12 1 0.285163 0.978364 -0.001260 11.00000 0.01788 0.04925 = 0.08309 0.00254 0.00273 0.00800 AFIX 23 H12A 2 0.270833 1.008252 0.049268 11.00000 -1.20000 H12B 2 0.291003 1.057254 -0.032967 11.00000 -1.20000 AFIX 0 C14 1 0.441663 1.020228 0.035354 11.00000 0.03679 0.04847 = 0.03043 -0.00570 0.00313 -0.00844 AFIX 23 H14A 2 0.431538 1.037915 0.088619 11.00000 -1.20000 H14B 2 0.494428 0.986213 0.031340 11.00000 -1.20000 AFIX 0 C9 1 0.348601 -0.198457 0.284903 11.00000 0.07719 0.04062 = 0.07309 0.01830 0.02092 -0.00080 AFIX 137 H9A 2 0.343435 -0.213863 0.231320 11.00000 -1.50000 H9B 2 0.298752 -0.175333 0.305833 11.00000 -1.50000 H9C 2 0.367652 -0.278307 0.309017 11.00000 -1.50000 AFIX 0 C35 1 0.479819 -0.256002 0.452554 11.00000 0.01833 0.06404 = 0.06629 -0.00557 -0.00596 -0.00521 AFIX 137 H35A 2 0.480884 -0.178450 0.420280 11.00000 -1.50000 H35B 2 0.427172 -0.273760 0.467911 11.00000 -1.50000 H35C 2 0.499908 -0.331909 0.425352 11.00000 -1.50000 AFIX 0 C34 1 0.530775 -0.229931 0.523937 11.00000 0.04243 0.05308 = 0.03449 -0.00297 0.00501 -0.00930 AFIX 23 H34A 2 0.530746 -0.309025 0.555990 11.00000 -1.20000 H34B 2 0.508936 -0.156224 0.552886 11.00000 -1.20000 AFIX 0 C6 1 0.388452 0.029602 0.260573 11.00000 0.04619 0.04107 = 0.03926 0.01372 0.01045 0.00818 C5 1 0.325200 0.062642 0.221776 11.00000 0.03100 0.04455 = 0.05851 0.00628 -0.00876 -0.02031 AFIX 43 H5 2 0.283564 0.003276 0.218563 11.00000 -1.20000 AFIX 0 C33 1 0.658806 -0.467606 0.502456 11.00000 0.09268 0.03772 = 0.06264 0.00608 -0.00959 0.01920 AFIX 137 H33A 2 0.681682 -0.542282 0.476274 11.00000 -1.50000 H33B 2 0.604254 -0.483994 0.509979 11.00000 -1.50000 H33C 2 0.683788 -0.456422 0.550821 11.00000 -1.50000 AFIX 0 C15 1 0.436555 1.153741 -0.008655 11.00000 0.04772 0.03116 = 0.09386 0.00101 -0.01263 -0.00969 AFIX 137 H15A 2 0.449591 1.138651 -0.060982 11.00000 -1.50000 H15B 2 0.472360 1.217118 0.012900 11.00000 -1.50000 H15C 2 0.384535 1.188508 -0.005260 11.00000 -1.50000 AFIX 0 C13 1 0.220680 0.893044 -0.032615 11.00000 0.02513 0.06259 = 0.08533 -0.01999 -0.01605 0.00369 AFIX 137 H13A 2 0.227016 0.884003 -0.086544 11.00000 -1.50000 H13B 2 0.171429 0.934551 -0.021976 11.00000 -1.50000 H13C 2 0.222371 0.806031 -0.009370 11.00000 -1.50000 AFIX 0 C29 1 0.578275 0.875407 0.199750 11.00000 0.06273 0.05211 = 0.09917 0.02547 0.01288 0.01414 AFIX 137 H29A 2 0.538043 0.838408 0.168219 11.00000 -1.50000 H29B 2 0.592668 0.962312 0.180987 11.00000 -1.50000 H29C 2 0.559505 0.883502 0.250904 11.00000 -1.50000 AFIX 0 HKLF 4 REM appr2_0p57GPa_a.res in Pca2(1) REM wR2 = 0.0910, GooF = S = 1.004, Restrained GooF = 1.004 for all data REM R1 = 0.0476 for 4311 Fo > 4sig(Fo) and 0.0821 for all 6258 data REM 334 parameters refined using 1 restraints END WGHT 0.0217 0.0000 REM Highest difference peak 1.516, deepest hole -1.701, 1-sigma level 0.215 Q1 1 0.3452 0.6973 0.1545 11.00000 0.05 1.45 Q2 1 0.5572 -0.0144 0.3917 11.00000 0.05 1.37 Q3 1 0.3765 0.7021 -0.2277 11.00000 0.05 1.34 Q4 1 0.4488 0.7124 0.1123 11.00000 0.05 1.31 Q5 1 0.7829 0.5014 0.3173 11.00000 0.05 1.29 Q6 1 0.6028 -0.0037 0.3477 11.00000 0.05 1.29 Q7 1 0.6661 -0.0031 0.3401 11.00000 0.05 1.27 Q8 1 0.3034 0.7042 0.0459 11.00000 0.05 1.25 Q9 1 0.2999 0.7029 0.1088 11.00000 0.05 1.25 Q10 1 0.4541 0.6987 0.0415 11.00000 0.05 1.24 ; _shelx_res_checksum 31922 _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 7.868 _oxdiff_exptl_absorpt_empirical_full_min 0.524 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 0.63232(3) -0.00225(4) 0.42295(6) 0.0350(2) Uani 1 1 d . . . . . Au1 Au 0.37565(3) 0.70049(5) 0.07598(6) 0.0351(2) Uani 1 1 d . . . . . P1 P 0.3761(2) 0.8933(11) 0.0037(4) 0.032(2) Uani 1 1 d . . . . . P2 P 0.6270(2) -0.1909(11) 0.4975(4) 0.027(2) Uani 1 1 d . . . . . C23 C 0.6345(9) 0.413(3) 0.3036(17) 0.037(7) Uani 1 1 d . . . . . C21 C 0.6333(9) 0.173(3) 0.3682(16) 0.038(8) Uani 1 1 d . . . . . C26 C 0.6367(10) 0.670(2) 0.2349(15) 0.037(6) Uani 1 1 d . . . . . C22 C 0.6342(9) 0.282(3) 0.3369(15) 0.030(6) Uani 1 1 d . . . . . O2 O 0.6435(8) 0.7906(16) 0.1985(10) 0.057(5) Uani 1 1 d . . . . . C1 C 0.3751(10) 0.522(4) 0.1329(16) 0.043(8) Uani 1 1 d . . . . . C2 C 0.3774(10) 0.413(3) 0.1563(17) 0.042(7) Uani 1 1 d . . . . . C27 C 0.5692(10) 0.6159(18) 0.2636(12) 0.039(5) Uani 1 1 d . . . . . H27 H 0.522960 0.664071 0.260641 0.047 Uiso 1 1 calc R U . . . C24 C 0.7024(9) 0.4701(15) 0.2745(11) 0.035(5) Uani 1 1 d . . . . . H24 H 0.748375 0.420955 0.276554 0.042 Uiso 1 1 calc R U . . . C28 C 0.5696(9) 0.4890(18) 0.2974(10) 0.038(5) Uani 1 1 d . . . . . H28 H 0.522977 0.455493 0.316454 0.046 Uiso 1 1 calc R U . . . C25 C 0.7043(10) 0.5950(16) 0.2431(12) 0.041(6) Uani 1 1 d . . . . . H25 H 0.751608 0.630486 0.227020 0.049 Uiso 1 1 calc R U . . . C7 C 0.4485(11) 0.111(2) 0.2675(14) 0.047(6) Uani 1 1 d . . . . . H7 H 0.492775 0.084436 0.293989 0.057 Uiso 1 1 calc R U . . . C8 C 0.4438(10) 0.2384(18) 0.2337(13) 0.043(6) Uani 1 1 d . . . . . H8 H 0.484858 0.298139 0.239925 0.052 Uiso 1 1 calc R U . . . C3 C 0.3793(10) 0.278(3) 0.1911(16) 0.034(6) Uani 1 1 d . . . . . C10 C 0.4043(10) 0.8618(13) -0.0978(10) 0.034(4) Uani 1 1 d . . . . . H10A H 0.381326 0.931081 -0.129314 0.041 Uiso 1 1 calc R U . . . H10B H 0.460414 0.869246 -0.102278 0.041 Uiso 1 1 calc R U . . . C11 C 0.3792(9) 0.7251(19) -0.1284(16) 0.052(7) Uani 1 1 d . . . . . H11A H 0.398036 0.714401 -0.179341 0.078 Uiso 1 1 calc R U . . . H11B H 0.323383 0.719339 -0.128157 0.078 Uiso 1 1 calc R U . . . H11C H 0.400403 0.655619 -0.096799 0.078 Uiso 1 1 calc R U . . . C31 C 0.6586(10) -0.0337(19) 0.6272(13) 0.045(5) Uani 1 1 d . . . . . H31A H 0.668449 0.036875 0.591376 0.068 Uiso 1 1 calc R U . . . H31B H 0.691583 -0.022254 0.670726 0.068 Uiso 1 1 calc R U . . . H31C H 0.605050 -0.030744 0.642735 0.068 Uiso 1 1 calc R U . . . C30 C 0.6758(10) -0.1697(14) 0.5899(10) 0.037(5) Uani 1 1 d . . . . . H30A H 0.659062 -0.240677 0.623819 0.045 Uiso 1 1 calc R U . . . H30B H 0.731576 -0.178493 0.582819 0.045 Uiso 1 1 calc R U . . . O1 O 0.4003(10) -0.0948(19) 0.2972(11) 0.066(5) Uani 1 1 d . . . . . C4 C 0.3214(9) 0.1888(17) 0.1853(11) 0.039(4) Uani 1 1 d . . . . . H4 H 0.277657 0.210231 0.156566 0.046 Uiso 1 1 calc R U . . . C32 C 0.6694(9) -0.3409(14) 0.4553(12) 0.045(5) Uani 1 1 d . . . . . H32A H 0.646122 -0.355026 0.405801 0.055 Uiso 1 1 calc R U . . . H32B H 0.724698 -0.325894 0.447784 0.055 Uiso 1 1 calc R U . . . C12 C 0.2852(8) 0.9784(18) -0.0013(12) 0.050(6) Uani 1 1 d . . . . . H12A H 0.270833 1.008252 0.049268 0.060 Uiso 1 1 calc R U . . . H12B H 0.291003 1.057254 -0.032967 0.060 Uiso 1 1 calc R U . . . C14 C 0.4417(9) 1.0202(14) 0.0354(11) 0.039(4) Uani 1 1 d . . . . . H14A H 0.431538 1.037915 0.088619 0.046 Uiso 1 1 calc R U . . . H14B H 0.494428 0.986213 0.031340 0.046 Uiso 1 1 calc R U . . . C9 C 0.3486(11) -0.1985(18) 0.2849(13) 0.064(7) Uani 1 1 d . . . . . H9A H 0.343435 -0.213863 0.231320 0.095 Uiso 1 1 calc R U . . . H9B H 0.298752 -0.175333 0.305833 0.095 Uiso 1 1 calc R U . . . H9C H 0.367652 -0.278307 0.309017 0.095 Uiso 1 1 calc R U . . . C35 C 0.4798(9) -0.2560(17) 0.4526(12) 0.050(6) Uani 1 1 d . . . . . H35A H 0.480884 -0.178450 0.420280 0.074 Uiso 1 1 calc R U . . . H35B H 0.427172 -0.273760 0.467911 0.074 Uiso 1 1 calc R U . . . H35C H 0.499908 -0.331909 0.425352 0.074 Uiso 1 1 calc R U . . . C34 C 0.5308(9) -0.2299(17) 0.5239(12) 0.043(5) Uani 1 1 d . . . . . H34A H 0.530746 -0.309025 0.555990 0.052 Uiso 1 1 calc R U . . . H34B H 0.508936 -0.156224 0.552886 0.052 Uiso 1 1 calc R U . . . C6 C 0.3885(12) 0.030(2) 0.2606(15) 0.042(7) Uani 1 1 d . . . . . C5 C 0.3252(11) 0.0626(17) 0.2218(14) 0.045(6) Uani 1 1 d . . . . . H5 H 0.283564 0.003276 0.218563 0.054 Uiso 1 1 calc R U . . . C33 C 0.6588(12) -0.4676(17) 0.5025(14) 0.064(7) Uani 1 1 d . . . . . H33A H 0.681682 -0.542282 0.476274 0.097 Uiso 1 1 calc R U . . . H33B H 0.604254 -0.483994 0.509979 0.097 Uiso 1 1 calc R U . . . H33C H 0.683788 -0.456422 0.550821 0.097 Uiso 1 1 calc R U . . . C15 C 0.4366(11) 1.1537(14) -0.0087(13) 0.058(7) Uani 1 1 d . . . . . H15A H 0.449591 1.138651 -0.060982 0.086 Uiso 1 1 calc R U . . . H15B H 0.472360 1.217118 0.012900 0.086 Uiso 1 1 calc R U . . . H15C H 0.384535 1.188508 -0.005260 0.086 Uiso 1 1 calc R U . . . C13 C 0.2207(9) 0.8930(16) -0.0326(12) 0.058(6) Uani 1 1 d . . . . . H13A H 0.227016 0.884003 -0.086544 0.087 Uiso 1 1 calc R U . . . H13B H 0.171429 0.934551 -0.021976 0.087 Uiso 1 1 calc R U . . . H13C H 0.222371 0.806031 -0.009370 0.087 Uiso 1 1 calc R U . . . C29 C 0.5783(11) 0.8754(18) 0.1998(14) 0.071(7) Uani 1 1 d . . . . . H29A H 0.538043 0.838408 0.168219 0.107 Uiso 1 1 calc R U . . . H29B H 0.592668 0.962312 0.180987 0.107 Uiso 1 1 calc R U . . . H29C H 0.559505 0.883502 0.250904 0.107 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 0.0351(4) 0.0303(4) 0.0395(7) 0.0049(7) -0.0001(3) -0.0009(3) Au1 0.0347(4) 0.0324(4) 0.0383(7) 0.0066(7) 0.0019(3) 0.0010(3) P1 0.023(4) 0.025(4) 0.047(6) 0.003(3) 0.000(2) 0.0015(15) P2 0.034(4) 0.029(4) 0.020(6) 0.000(3) 0.0017(19) 0.0005(16) C23 0.035(12) 0.023(10) 0.05(2) 0.003(12) 0.000(9) 0.003(8) C21 0.034(13) 0.034(15) 0.05(2) 0.006(15) 0.003(8) 0.001(7) C26 0.032(11) 0.026(11) 0.05(2) 0.006(11) 0.005(8) -0.004(7) C22 0.033(11) 0.039(14) 0.018(16) 0.003(12) 0.007(7) 0.002(7) O2 0.079(11) 0.030(7) 0.061(14) 0.028(8) 0.015(9) -0.001(7) C1 0.053(15) 0.05(2) 0.02(2) 0.016(16) -0.002(7) 0.002(9) C2 0.035(12) 0.034(14) 0.06(2) 0.003(14) 0.006(9) 0.013(8) C27 0.031(11) 0.047(10) 0.040(17) 0.016(10) 0.009(8) 0.008(8) C24 0.036(10) 0.037(10) 0.033(15) -0.002(9) 0.006(7) -0.002(7) C28 0.028(9) 0.042(9) 0.044(16) 0.011(11) -0.004(7) -0.026(8) C25 0.036(12) 0.037(10) 0.049(19) 0.017(10) 0.007(8) -0.006(8) C7 0.029(12) 0.057(12) 0.055(19) -0.009(12) -0.009(9) 0.005(9) C8 0.029(11) 0.053(11) 0.048(18) -0.004(10) -0.003(8) -0.003(7) C3 0.030(12) 0.037(13) 0.034(19) 0.002(12) 0.001(8) 0.011(8) C10 0.050(12) 0.034(8) 0.020(15) 0.007(7) -0.005(7) 0.006(7) C11 0.042(12) 0.035(10) 0.08(2) -0.021(11) 0.016(10) -0.012(7) C31 0.055(13) 0.060(13) 0.021(16) -0.013(10) 0.002(9) -0.005(10) C30 0.047(12) 0.032(7) 0.032(16) -0.004(8) -0.005(8) 0.004(7) O1 0.085(13) 0.056(9) 0.057(15) 0.020(10) -0.009(10) -0.015(10) C4 0.029(10) 0.049(10) 0.038(15) 0.005(10) -0.014(7) -0.006(8) C32 0.028(10) 0.042(9) 0.066(19) -0.024(9) 0.003(8) -0.002(7) C12 0.018(9) 0.049(10) 0.08(2) 0.003(10) 0.003(8) 0.008(8) C14 0.037(11) 0.048(10) 0.030(15) -0.006(9) 0.003(7) -0.008(7) C9 0.077(16) 0.041(10) 0.07(2) 0.018(12) 0.021(12) -0.001(10) C35 0.018(10) 0.064(10) 0.07(2) -0.006(10) -0.006(8) -0.005(7) C34 0.042(12) 0.053(10) 0.034(17) -0.003(10) 0.005(8) -0.009(8) C6 0.046(13) 0.041(14) 0.04(2) 0.014(11) 0.010(10) 0.008(9) C5 0.031(12) 0.045(11) 0.06(2) 0.006(11) -0.009(9) -0.020(8) C33 0.093(18) 0.038(11) 0.06(2) 0.006(10) -0.010(12) 0.019(10) C15 0.048(14) 0.031(10) 0.09(2) 0.001(10) -0.013(10) -0.010(8) C13 0.025(11) 0.063(11) 0.09(2) -0.020(12) -0.016(9) 0.004(8) C29 0.063(16) 0.052(11) 0.10(2) 0.025(13) 0.013(12) 0.014(11) 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 173.8(8) . . ? C1 Au1 P1 175.9(9) . . ? C10 P1 Au1 112.7(6) . . ? C12 P1 Au1 114.9(7) . . ? C12 P1 C10 105.0(9) . . ? C12 P1 C14 103.3(10) . . ? C14 P1 Au1 114.9(6) . . ? C14 P1 C10 104.7(8) . . ? C30 P2 Au2 113.1(7) . . ? C32 P2 Au2 115.1(7) . . ? C32 P2 C30 105.8(9) . . ? C34 P2 Au2 111.7(7) . . ? C34 P2 C30 102.6(9) . . ? C34 P2 C32 107.6(9) . . ? C24 C23 C22 121.8(17) . . ? C28 C23 C22 123.0(17) . . ? C28 C23 C24 115(2) . . ? C22 C21 Au2 178(3) . . ? O2 C26 C27 126.2(17) . . ? O2 C26 C25 116.8(17) . . ? C27 C26 C25 117(2) . . ? C21 C22 C23 177(3) . . ? C26 O2 C29 117.0(15) . . ? C2 C1 Au1 171(3) . . ? C1 C2 C3 176(4) . . ? C26 C27 H27 119.7 . . ? C26 C27 C28 120.6(16) . . ? C28 C27 H27 119.7 . . ? C23 C24 H24 118.5 . . ? C25 C24 C23 123.0(17) . . ? C25 C24 H24 118.5 . . ? C23 C28 C27 123.2(17) . . ? C23 C28 H28 118.4 . . ? C27 C28 H28 118.4 . . ? C26 C25 H25 119.5 . . ? C24 C25 C26 121.0(16) . . ? C24 C25 H25 119.5 . . ? C8 C7 H7 120.9 . . ? C6 C7 H7 120.9 . . ? C6 C7 C8 118.2(18) . . ? C7 C8 H8 119.0 . . ? C3 C8 C7 121.9(18) . . ? C3 C8 H8 119.0 . . ? C8 C3 C2 120(2) . . ? C4 C3 C2 123.8(18) . . ? C4 C3 C8 116(2) . . ? P1 C10 H10A 108.7 . . ? P1 C10 H10B 108.7 . . ? H10A C10 H10B 107.6 . . ? C11 C10 P1 114.3(14) . . ? C11 C10 H10A 108.7 . . ? C11 C10 H10B 108.7 . . ? 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 109.0 . . ? P2 C30 H30B 109.0 . . ? C31 C30 P2 113.1(13) . . ? C31 C30 H30A 109.0 . . ? C31 C30 H30B 109.0 . . ? H30A C30 H30B 107.8 . . ? C9 O1 C6 119.6(17) . . ? C3 C4 H4 119.3 . . ? C3 C4 C5 121.5(17) . . ? C5 C4 H4 119.3 . . ? P2 C32 H32A 108.7 . . ? P2 C32 H32B 108.7 . . ? H32A C32 H32B 107.6 . . ? C33 C32 P2 114.3(14) . . ? C33 C32 H32A 108.7 . . ? C33 C32 H32B 108.7 . . ? P1 C12 H12A 108.9 . . ? P1 C12 H12B 108.9 . . ? H12A C12 H12B 107.7 . . ? C13 C12 P1 113.2(13) . . ? C13 C12 H12A 108.9 . . ? C13 C12 H12B 108.9 . . ? P1 C14 H14A 108.6 . . ? P1 C14 H14B 108.6 . . ? H14A C14 H14B 107.5 . . ? C15 C14 P1 114.8(13) . . ? 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 109.5 . . ? P2 C34 H34B 109.5 . . ? C35 C34 P2 110.6(14) . . ? C35 C34 H34A 109.5 . . ? C35 C34 H34B 109.5 . . ? H34A C34 H34B 108.1 . . ? C7 C6 O1 113(2) . . ? C7 C6 C5 122(2) . . ? C5 C6 O1 125(2) . . ? C4 C5 H5 120.2 . . ? C6 C5 C4 119.6(16) . . ? C6 C5 H5 120.2 . . ? 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 2.296(9) . ? Au2 C21 1.99(3) . ? Au1 P1 2.306(10) . ? Au1 C1 2.04(3) . ? P1 C10 1.878(18) . ? P1 C12 1.779(15) . ? P1 C14 1.784(17) . ? P2 C30 1.843(18) . ? P2 C32 1.822(17) . ? P2 C34 1.760(17) . ? C23 C22 1.43(4) . ? C23 C24 1.40(2) . ? C23 C28 1.35(2) . ? C21 C22 1.22(4) . ? C26 O2 1.37(3) . ? C26 C27 1.37(3) . ? C26 C25 1.39(2) . ? O2 C29 1.40(2) . ? C1 C2 1.17(4) . ? C2 C3 1.48(4) . ? C27 H27 0.9300 . ? C27 C28 1.40(3) . ? C24 H24 0.9300 . ? C24 C25 1.36(2) . ? C28 H28 0.9300 . ? C25 H25 0.9300 . ? C7 H7 0.9300 . ? C7 C8 1.41(3) . ? C7 C6 1.32(3) . ? C8 H8 0.9300 . ? C8 C3 1.39(3) . ? C3 C4 1.34(3) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C10 C11 1.53(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 1.53(2) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? O1 C9 1.38(2) . ? O1 C6 1.41(3) . ? C4 H4 0.9300 . ? C4 C5 1.41(2) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C32 C33 1.52(2) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C13 1.50(2) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.54(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 1.55(2) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C6 C5 1.32(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 42.3(14) . . . . ? Au2 P2 C32 C33 -174.7(12) . . . . ? Au2 P2 C34 C35 60.2(13) . . . . ? Au1 P1 C10 C11 32.3(14) . . . . ? Au1 P1 C12 C13 -58.2(17) . . . . ? Au1 P1 C14 C15 -174.7(12) . . . . ? C23 C24 C25 C26 -3(3) . . . . ? C26 C27 C28 C23 0(3) . . . . ? C22 C23 C24 C25 -179(2) . . . . ? C22 C23 C28 C27 -179(2) . . . . ? O2 C26 C27 C28 178(2) . . . . ? O2 C26 C25 C24 -176(2) . . . . ? C2 C3 C4 C5 -178(2) . . . . ? C27 C26 O2 C29 10(4) . . . . ? C27 C26 C25 C24 4(3) . . . . ? C24 C23 C28 C27 1(3) . . . . ? C28 C23 C24 C25 1(4) . . . . ? C25 C26 O2 C29 -171(2) . . . . ? C25 C26 C27 C28 -2(3) . . . . ? C7 C8 C3 C2 -180(2) . . . . ? C7 C8 C3 C4 1(3) . . . . ? C7 C6 C5 C4 1(4) . . . . ? C8 C7 C6 O1 -180(2) . . . . ? C8 C7 C6 C5 2(4) . . . . ? C8 C3 C4 C5 1(3) . . . . ? C3 C4 C5 C6 -2(3) . . . . ? C10 P1 C12 C13 66.3(17) . . . . ? C10 P1 C14 C15 61.0(15) . . . . ? C30 P2 C32 C33 59.6(15) . . . . ? C30 P2 C34 C35 -178.4(11) . . . . ? O1 C6 C5 C4 -178(2) . . . . ? C32 P2 C30 C31 169.2(13) . . . . ? C32 P2 C34 C35 -67.1(14) . . . . ? C12 P1 C10 C11 -93.5(14) . . . . ? C12 P1 C14 C15 -48.7(16) . . . . ? C14 P1 C10 C11 158.0(13) . . . . ? C14 P1 C12 C13 175.8(15) . . . . ? C9 O1 C6 C7 -169(2) . . . . ? C9 O1 C6 C5 9(4) . . . . ? C34 P2 C30 C31 -78.2(15) . . . . ? C34 P2 C32 C33 -49.5(17) . . . . ? C6 C7 C8 C3 -3(3) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.48(4) 2 0.52(4)