#------------------------------------------------------------------------------ #$Date: 2025-01-10 01:45:50 +0200 (Fri, 10 Jan 2025) $ #$Revision: 297250 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573661.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_1573661 _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 17.0578(5) _cell_length_b 9.8693(2) _cell_length_c 16.7532(6) _cell_measurement_reflns_used 12586 _cell_measurement_temperature 295.6(3) _cell_measurement_theta_max 24.8810 _cell_measurement_theta_min 2.1010 _cell_volume 2820.38(14) _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 1430000 _diffrn_ambient_temperature 295.6(3) _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 0.809 _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 -0.0199546000 _diffrn_orient_matrix_UB_12 0.0264404000 _diffrn_orient_matrix_UB_13 -0.0032323000 _diffrn_orient_matrix_UB_21 -0.0167437000 _diffrn_orient_matrix_UB_22 -0.0148906000 _diffrn_orient_matrix_UB_23 -0.0416725000 _diffrn_orient_matrix_UB_31 -0.0199087000 _diffrn_orient_matrix_UB_32 -0.0139638000 _diffrn_orient_matrix_UB_33 0.0382778000 _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 0.0596 _diffrn_reflns_av_unetI/netI 0.0617 _diffrn_reflns_Laue_measured_fraction_full 0.914 _diffrn_reflns_Laue_measured_fraction_max 0.809 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 49031 _diffrn_reflns_point_group_measured_fraction_full 0.917 _diffrn_reflns_point_group_measured_fraction_max 0.789 _diffrn_reflns_theta_full 19.665 _diffrn_reflns_theta_max 27.011 _diffrn_reflns_theta_min 1.884 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Ag) X-ray Source' _exptl_absorpt_coefficient_mu 5.693 _exptl_absorpt_correction_T_max 0.60837 _exptl_absorpt_correction_T_min 0.60004 _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 2.102 _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 1.43 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 1.065 _refine_diff_density_min -0.966 _refine_diff_density_rms 0.169 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.483(17) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.998 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 334 _refine_ls_number_reflns 9888 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 0.997 _refine_ls_R_factor_all 0.0816 _refine_ls_R_factor_gt 0.0381 _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^)+(0.0162P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0488 _refine_ls_wR_factor_ref 0.0571 _reflns_Friedel_coverage 0.860 _reflns_Friedel_fraction_full 0.919 _reflns_Friedel_fraction_max 0.766 _reflns_number_gt 6704 _reflns_number_total 9888 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4dt03036b2.cif _cod_data_source_block appr2_1p43GPa _cod_database_code 1573661 _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: 0.517(17) 0.483(17) 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_1p43GPa_a.res in Pca2(1) appr2_1p43GPa.res created by SHELXL-2018/3 at 15:13:49 on 06-May-2024 REM transformed to space group : Pb21a:a-cb REM Old TITL appr2_1p43GPa in Pca2(1) REM SHELXT solution in Pca2(1): R1 0.057, Rweak 0.004, Alpha 0.037 REM 0.446 for 160 systematic absences, Orientation as input REM Flack x = 0.490 ( 0.011 ) from 1965 Parsons' quotients REM Formula found by SHELXT: C31 O P1 Au1 CELL 0.56087 17.0578 9.8693 16.7532 90 90 90 ZERR 8 0.0005 0.0002 0.0006 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. 100 PLAN 6 TEMP 22 CONF BOND list 4 MORE -1 BOND $H fmap 2 53 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 REM REM REM WGHT 0.016200 BASF 0.48349 FVAR 0.19905 AU2 5 0.633561 -0.007844 0.420571 11.00000 0.03374 0.02542 = 0.02844 0.00496 -0.00167 -0.00088 AU1 5 0.377378 0.707215 0.077558 11.00000 0.03214 0.02731 = 0.02735 0.00445 0.00165 -0.00029 P1 4 0.377447 0.902914 0.004916 11.00000 0.02450 0.02155 = 0.02534 0.00108 -0.00067 0.00130 P2 4 0.628319 -0.197511 0.497476 11.00000 0.02820 0.02514 = 0.02149 0.00086 -0.00166 -0.00074 C23 1 0.635209 0.417144 0.303417 11.00000 0.02950 0.02606 = 0.02123 -0.00101 -0.00223 -0.00080 C21 1 0.634576 0.171383 0.364645 11.00000 0.03246 0.03122 = 0.03086 0.00160 0.00828 0.00037 C26 1 0.636219 0.672520 0.233320 11.00000 0.04736 0.01969 = 0.02021 0.00485 -0.00271 -0.01120 C22 1 0.634564 0.285030 0.338510 11.00000 0.03190 0.02700 = 0.02824 0.00225 0.00345 -0.00338 O2 3 0.642503 0.795167 0.196947 11.00000 0.05880 0.03350 = 0.04480 0.01398 -0.00073 -0.00102 C1 1 0.379017 0.527296 0.131690 11.00000 0.03244 0.03845 = 0.03310 0.00635 0.00212 -0.00126 C2 1 0.378421 0.415449 0.158045 11.00000 0.03562 0.03673 = 0.02492 -0.00195 0.00474 -0.00104 C27 1 0.566772 0.621472 0.262665 11.00000 0.02713 0.03328 = 0.01906 0.00445 0.00017 0.00071 AFIX 43 H27 2 0.520640 0.671224 0.258629 11.00000 -1.20000 AFIX 0 C24 1 0.704873 0.473094 0.274771 11.00000 0.02173 0.03500 = 0.03040 0.00128 -0.00056 0.00371 AFIX 43 H24 2 0.751506 0.424798 0.278976 11.00000 -1.20000 AFIX 0 C28 1 0.566831 0.493153 0.298742 11.00000 0.03277 0.03135 = 0.02199 -0.00325 0.00578 -0.01318 AFIX 43 H28 2 0.520514 0.458574 0.319782 11.00000 -1.20000 AFIX 0 C25 1 0.704639 0.599308 0.240402 11.00000 0.02758 0.03130 = 0.03593 -0.00045 0.01106 -0.00785 AFIX 43 H25 2 0.751352 0.635966 0.221613 11.00000 -1.20000 AFIX 0 C7 1 0.449473 0.111802 0.270907 11.00000 0.03485 0.03661 = 0.03268 -0.00155 -0.01051 0.00311 AFIX 43 H7 2 0.493183 0.086820 0.300643 11.00000 -1.20000 AFIX 0 C8 1 0.445846 0.236488 0.236776 11.00000 0.03127 0.03011 = 0.03208 -0.00865 -0.00249 -0.00170 AFIX 43 H8 2 0.487824 0.295668 0.243046 11.00000 -1.20000 AFIX 0 C3 1 0.380086 0.278703 0.192038 11.00000 0.03261 0.02341 = 0.02103 0.00066 0.00511 0.00485 C10 1 0.404558 0.868562 -0.097663 11.00000 0.03375 0.02265 = 0.02754 0.00429 -0.00221 0.00064 AFIX 23 H10A 2 0.381126 0.936822 -0.131812 11.00000 -1.20000 H10B 2 0.461037 0.875895 -0.102836 11.00000 -1.20000 AFIX 0 C11 1 0.378789 0.728117 -0.126471 11.00000 0.04885 0.03425 = 0.03767 -0.00964 -0.00079 -0.00337 AFIX 137 H11A 2 0.394214 0.716125 -0.181124 11.00000 -1.50000 H11B 2 0.322840 0.720437 -0.122230 11.00000 -1.50000 H11C 2 0.403165 0.659789 -0.094108 11.00000 -1.50000 AFIX 0 C31 1 0.663489 -0.036738 0.629578 11.00000 0.04456 0.03708 = 0.03547 -0.01079 -0.00556 0.00303 AFIX 137 H31A 2 0.679938 0.034304 0.594200 11.00000 -1.50000 H31B 2 0.691754 -0.029819 0.678962 11.00000 -1.50000 H31C 2 0.608314 -0.028378 0.639746 11.00000 -1.50000 AFIX 0 C30 1 0.680102 -0.173840 0.591183 11.00000 0.03885 0.03251 = 0.02899 -0.00106 -0.00978 0.00196 AFIX 23 H30A 2 0.664930 -0.245091 0.627950 11.00000 -1.20000 H30B 2 0.736000 -0.182050 0.581709 11.00000 -1.20000 AFIX 0 O1 3 0.398073 -0.101701 0.299644 11.00000 0.08085 0.03389 = 0.05702 0.02166 -0.03451 -0.01049 C4 1 0.319811 0.186142 0.183749 11.00000 0.02380 0.03658 = 0.02451 0.00021 -0.00047 0.00120 AFIX 43 H4 2 0.275596 0.210942 0.154742 11.00000 -1.20000 AFIX 0 C32 1 0.668792 -0.350193 0.455986 11.00000 0.04191 0.03247 = 0.03221 -0.00786 0.00398 0.00431 AFIX 23 H32A 2 0.646183 -0.364209 0.403505 11.00000 -1.20000 H32B 2 0.724777 -0.337627 0.449040 11.00000 -1.20000 AFIX 0 C12 1 0.283147 0.988054 -0.000521 11.00000 0.02431 0.03523 = 0.04564 -0.00216 -0.00847 -0.00016 AFIX 23 H12A 2 0.267577 1.014734 0.052902 11.00000 -1.20000 H12B 2 0.288985 1.069946 -0.031980 11.00000 -1.20000 AFIX 0 C14 1 0.447216 1.032876 0.036503 11.00000 0.02638 0.03209 = 0.02859 -0.00559 -0.00367 -0.00362 AFIX 23 H14A 2 0.441026 1.048144 0.093352 11.00000 -1.20000 H14B 2 0.500006 0.999568 0.027658 11.00000 -1.20000 AFIX 0 C9 1 0.347037 -0.206834 0.283103 11.00000 0.05516 0.03511 = 0.05120 0.00214 0.01266 -0.00700 AFIX 137 H9A 2 0.347647 -0.225422 0.226860 11.00000 -1.50000 H9B 2 0.294975 -0.181793 0.299107 11.00000 -1.50000 H9C 2 0.363049 -0.286291 0.311857 11.00000 -1.50000 AFIX 0 C35 1 0.476509 -0.264730 0.453531 11.00000 0.02881 0.04443 = 0.03832 0.00017 0.00284 -0.00277 AFIX 137 H35A 2 0.479116 -0.190522 0.416579 11.00000 -1.50000 H35B 2 0.423331 -0.276709 0.470912 11.00000 -1.50000 H35C 2 0.494386 -0.345990 0.427826 11.00000 -1.50000 AFIX 0 C34 1 0.528002 -0.234757 0.524841 11.00000 0.03647 0.04426 = 0.01641 0.00215 0.00589 0.00078 AFIX 23 H34A 2 0.527420 -0.312251 0.560449 11.00000 -1.20000 H34B 2 0.506465 -0.158052 0.553644 11.00000 -1.20000 AFIX 0 C6 1 0.388231 0.022679 0.261299 11.00000 0.02930 0.03476 = 0.03218 -0.00078 -0.00284 0.00300 C5 1 0.322857 0.058092 0.216995 11.00000 0.03810 0.03460 = 0.02077 -0.00047 0.00169 -0.01725 AFIX 43 H5 2 0.281914 -0.002912 0.209767 11.00000 -1.20000 AFIX 0 C33 1 0.655563 -0.476965 0.505340 11.00000 0.06962 0.02726 = 0.04605 0.00469 -0.00869 0.00783 AFIX 137 H33A 2 0.677622 -0.553638 0.478156 11.00000 -1.50000 H33B 2 0.600326 -0.490808 0.512685 11.00000 -1.50000 H33C 2 0.680368 -0.466697 0.556419 11.00000 -1.50000 AFIX 0 C15 1 0.437631 1.166850 -0.006796 11.00000 0.03390 0.03215 = 0.06351 0.00337 0.00000 -0.00447 AFIX 137 H15A 2 0.439739 1.151814 -0.063370 11.00000 -1.50000 H15B 2 0.479089 1.227232 0.008583 11.00000 -1.50000 H15C 2 0.388001 1.206289 0.006996 11.00000 -1.50000 AFIX 0 C13 1 0.219716 0.904004 -0.036078 11.00000 0.03782 0.03984 = 0.04821 -0.01548 -0.00813 -0.00058 AFIX 137 H13A 2 0.228675 0.894256 -0.092358 11.00000 -1.50000 H13B 2 0.170039 0.947299 -0.027431 11.00000 -1.50000 H13C 2 0.219505 0.816226 -0.011388 11.00000 -1.50000 AFIX 0 C29 1 0.576376 0.883476 0.200201 11.00000 0.08501 0.02440 = 0.06349 0.01944 0.00492 0.00466 AFIX 137 H29A 2 0.534500 0.846203 0.168841 11.00000 -1.50000 H29B 2 0.590646 0.970678 0.179380 11.00000 -1.50000 H29C 2 0.559480 0.892978 0.254573 11.00000 -1.50000 AFIX 0 HKLF 4 REM appr2_1p43GPa_a.res in Pca2(1) REM wR2 = 0.0571, GooF = S = 0.998, Restrained GooF = 0.997 for all data REM R1 = 0.0381 for 6704 Fo > 4sig(Fo) and 0.0816 for all 9888 data REM 334 parameters refined using 1 restraints END WGHT 0.0162 0.0000 REM Highest difference peak 1.065, deepest hole -0.966, 1-sigma level 0.169 Q1 1 0.2996 0.7009 0.0196 11.00000 0.05 1.07 Q2 1 0.3383 0.7112 0.1234 11.00000 0.05 0.89 Q3 1 0.6641 -0.0168 0.4636 11.00000 0.05 0.82 Q4 1 0.5589 0.0003 0.4776 11.00000 0.05 0.82 Q5 1 0.3414 0.7141 0.0354 11.00000 0.05 0.82 Q6 1 0.6021 -0.0028 0.4633 11.00000 0.05 0.81 ; _shelx_res_checksum 30404 _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 1.597 _oxdiff_exptl_absorpt_empirical_full_min 0.837 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 0.63356(2) -0.00784(2) 0.42057(2) 0.02920(9) Uani 1 1 d . . . . . Au1 Au 0.37738(2) 0.70721(2) 0.07756(2) 0.02893(8) Uani 1 1 d . . . . . P1 P 0.37745(11) 0.9029(4) 0.00492(16) 0.0238(8) Uani 1 1 d . . . . . P2 P 0.62832(11) -0.1975(4) 0.49748(16) 0.0249(8) Uani 1 1 d . . . . . C23 C 0.6352(4) 0.4171(11) 0.3034(7) 0.026(2) Uani 1 1 d . . . . . C21 C 0.6346(5) 0.1714(12) 0.3646(7) 0.032(3) Uani 1 1 d . . . . . C26 C 0.6362(5) 0.6725(9) 0.2333(6) 0.029(2) Uani 1 1 d . . . . . C22 C 0.6346(5) 0.2850(12) 0.3385(7) 0.029(3) Uani 1 1 d . . . . . O2 O 0.6425(4) 0.7952(8) 0.1969(5) 0.046(2) Uani 1 1 d . . . . . C1 C 0.3790(5) 0.5273(12) 0.1317(8) 0.035(3) Uani 1 1 d . . . . . C2 C 0.3784(5) 0.4154(13) 0.1580(7) 0.032(3) Uani 1 1 d . . . . . C27 C 0.5668(4) 0.6215(8) 0.2627(5) 0.0265(19) Uani 1 1 d . . . . . H27 H 0.520640 0.671224 0.258629 0.032 Uiso 1 1 calc R U . . . C24 C 0.7049(4) 0.4731(8) 0.2748(5) 0.0290(18) Uani 1 1 d . . . . . H24 H 0.751506 0.424798 0.278976 0.035 Uiso 1 1 calc R U . . . C28 C 0.5668(4) 0.4932(9) 0.2987(5) 0.0287(17) Uani 1 1 d . . . . . H28 H 0.520514 0.458574 0.319782 0.034 Uiso 1 1 calc R U . . . C25 C 0.7046(4) 0.5993(7) 0.2404(6) 0.032(2) Uani 1 1 d . . . . . H25 H 0.751352 0.635966 0.221613 0.038 Uiso 1 1 calc R U . . . C7 C 0.4495(5) 0.1118(8) 0.2709(6) 0.035(2) Uani 1 1 d . . . . . H7 H 0.493183 0.086820 0.300643 0.042 Uiso 1 1 calc R U . . . C8 C 0.4458(4) 0.2365(7) 0.2368(6) 0.031(2) Uani 1 1 d . . . . . H8 H 0.487824 0.295668 0.243046 0.037 Uiso 1 1 calc R U . . . C3 C 0.3801(4) 0.2787(11) 0.1920(7) 0.026(2) Uani 1 1 d . . . . . C10 C 0.4046(4) 0.8686(6) -0.0977(5) 0.0280(19) Uani 1 1 d . . . . . H10A H 0.381126 0.936822 -0.131812 0.034 Uiso 1 1 calc R U . . . H10B H 0.461037 0.875895 -0.102836 0.034 Uiso 1 1 calc R U . . . C11 C 0.3788(5) 0.7281(9) -0.1265(7) 0.040(2) Uani 1 1 d . . . . . H11A H 0.394214 0.716125 -0.181124 0.060 Uiso 1 1 calc R U . . . H11B H 0.322840 0.720437 -0.122230 0.060 Uiso 1 1 calc R U . . . H11C H 0.403165 0.659789 -0.094108 0.060 Uiso 1 1 calc R U . . . C31 C 0.6635(5) -0.0367(8) 0.6296(6) 0.039(2) Uani 1 1 d . . . . . H31A H 0.679938 0.034304 0.594200 0.059 Uiso 1 1 calc R U . . . H31B H 0.691754 -0.029819 0.678962 0.059 Uiso 1 1 calc R U . . . H31C H 0.608314 -0.028378 0.639746 0.059 Uiso 1 1 calc R U . . . C30 C 0.6801(4) -0.1738(7) 0.5912(5) 0.033(2) Uani 1 1 d . . . . . H30A H 0.664930 -0.245091 0.627950 0.040 Uiso 1 1 calc R U . . . H30B H 0.736000 -0.182050 0.581709 0.040 Uiso 1 1 calc R U . . . O1 O 0.3981(4) -0.1017(8) 0.2996(5) 0.057(2) Uani 1 1 d . . . . . C4 C 0.3198(4) 0.1861(7) 0.1837(5) 0.0283(18) Uani 1 1 d . . . . . H4 H 0.275596 0.210942 0.154742 0.034 Uiso 1 1 calc R U . . . C32 C 0.6688(5) -0.3502(7) 0.4560(5) 0.036(2) Uani 1 1 d . . . . . H32A H 0.646183 -0.364209 0.403505 0.043 Uiso 1 1 calc R U . . . H32B H 0.724777 -0.337627 0.449040 0.043 Uiso 1 1 calc R U . . . C12 C 0.2831(4) 0.9881(10) -0.0005(5) 0.035(2) Uani 1 1 d . . . . . H12A H 0.267577 1.014734 0.052902 0.042 Uiso 1 1 calc R U . . . H12B H 0.288985 1.069946 -0.031980 0.042 Uiso 1 1 calc R U . . . C14 C 0.4472(4) 1.0329(6) 0.0365(5) 0.0290(19) Uani 1 1 d . . . . . H14A H 0.441026 1.048144 0.093352 0.035 Uiso 1 1 calc R U . . . H14B H 0.500006 0.999568 0.027658 0.035 Uiso 1 1 calc R U . . . C9 C 0.3470(5) -0.2068(8) 0.2831(6) 0.047(3) Uani 1 1 d . . . . . H9A H 0.347647 -0.225422 0.226860 0.071 Uiso 1 1 calc R U . . . H9B H 0.294975 -0.181793 0.299107 0.071 Uiso 1 1 calc R U . . . H9C H 0.363049 -0.286291 0.311857 0.071 Uiso 1 1 calc R U . . . C35 C 0.4765(4) -0.2647(8) 0.4535(5) 0.037(2) Uani 1 1 d . . . . . H35A H 0.479116 -0.190522 0.416579 0.056 Uiso 1 1 calc R U . . . H35B H 0.423331 -0.276709 0.470912 0.056 Uiso 1 1 calc R U . . . H35C H 0.494386 -0.345990 0.427826 0.056 Uiso 1 1 calc R U . . . C34 C 0.5280(4) -0.2348(8) 0.5248(6) 0.0324(19) Uani 1 1 d . . . . . H34A H 0.527420 -0.312251 0.560449 0.039 Uiso 1 1 calc R U . . . H34B H 0.506465 -0.158052 0.553644 0.039 Uiso 1 1 calc R U . . . C6 C 0.3882(5) 0.0227(10) 0.2613(7) 0.032(2) Uani 1 1 d . . . . . C5 C 0.3229(5) 0.0581(8) 0.2170(6) 0.031(2) Uani 1 1 d . . . . . H5 H 0.281914 -0.002912 0.209767 0.037 Uiso 1 1 calc R U . . . C33 C 0.6556(5) -0.4770(8) 0.5053(6) 0.048(3) Uani 1 1 d . . . . . H33A H 0.677622 -0.553638 0.478156 0.071 Uiso 1 1 calc R U . . . H33B H 0.600326 -0.490808 0.512685 0.071 Uiso 1 1 calc R U . . . H33C H 0.680368 -0.466697 0.556419 0.071 Uiso 1 1 calc R U . . . C15 C 0.4376(5) 1.1669(8) -0.0068(6) 0.043(3) Uani 1 1 d . . . . . H15A H 0.439739 1.151814 -0.063370 0.065 Uiso 1 1 calc R U . . . H15B H 0.479089 1.227232 0.008583 0.065 Uiso 1 1 calc R U . . . H15C H 0.388001 1.206289 0.006996 0.065 Uiso 1 1 calc R U . . . C13 C 0.2197(5) 0.9040(7) -0.0361(6) 0.042(2) Uani 1 1 d . . . . . H13A H 0.228675 0.894256 -0.092358 0.063 Uiso 1 1 calc R U . . . H13B H 0.170039 0.947299 -0.027431 0.063 Uiso 1 1 calc R U . . . H13C H 0.219505 0.816226 -0.011388 0.063 Uiso 1 1 calc R U . . . C29 C 0.5764(6) 0.8835(8) 0.2002(6) 0.058(3) Uani 1 1 d . . . . . H29A H 0.534500 0.846203 0.168841 0.086 Uiso 1 1 calc R U . . . H29B H 0.590646 0.970678 0.179380 0.086 Uiso 1 1 calc R U . . . H29C H 0.559480 0.892978 0.254573 0.086 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 0.03374(15) 0.02542(15) 0.0284(2) 0.0050(3) -0.00167(13) -0.00088(13) Au1 0.03214(15) 0.02731(16) 0.0273(2) 0.0045(3) 0.00165(13) -0.00029(11) P1 0.0245(15) 0.0216(18) 0.025(2) 0.0011(11) -0.0007(8) 0.0013(8) P2 0.0282(16) 0.0251(19) 0.021(2) 0.0009(11) -0.0017(8) -0.0007(8) C23 0.029(5) 0.026(5) 0.021(7) -0.001(5) -0.002(3) -0.001(3) C21 0.032(5) 0.031(6) 0.031(8) 0.002(5) 0.008(4) 0.000(3) C26 0.047(6) 0.020(4) 0.020(7) 0.005(4) -0.003(4) -0.011(3) C22 0.032(5) 0.027(5) 0.028(8) 0.002(5) 0.003(4) -0.003(3) O2 0.059(4) 0.033(4) 0.045(6) 0.014(3) -0.001(4) -0.001(3) C1 0.032(5) 0.038(7) 0.033(9) 0.006(6) 0.002(4) -0.001(3) C2 0.036(5) 0.037(6) 0.025(8) -0.002(6) 0.005(4) -0.001(4) C27 0.027(4) 0.033(4) 0.019(6) 0.004(4) 0.000(3) 0.001(3) C24 0.022(4) 0.035(4) 0.030(6) 0.001(4) -0.001(3) 0.004(3) C28 0.033(4) 0.031(3) 0.022(5) -0.003(4) 0.006(3) -0.013(4) C25 0.028(5) 0.031(4) 0.036(7) 0.000(4) 0.011(4) -0.008(3) C7 0.035(5) 0.037(4) 0.033(7) -0.002(4) -0.011(4) 0.003(4) C8 0.031(4) 0.030(4) 0.032(6) -0.009(4) -0.002(3) -0.002(3) C3 0.033(5) 0.023(5) 0.021(7) 0.001(5) 0.005(3) 0.005(3) C10 0.034(4) 0.023(3) 0.028(6) 0.004(3) -0.002(3) 0.001(3) C11 0.049(5) 0.034(4) 0.038(7) -0.010(4) -0.001(4) -0.003(4) C31 0.045(5) 0.037(5) 0.035(7) -0.011(4) -0.006(4) 0.003(4) C30 0.039(5) 0.033(4) 0.029(7) -0.001(4) -0.010(3) 0.002(3) O1 0.081(5) 0.034(4) 0.057(6) 0.022(4) -0.035(5) -0.010(4) C4 0.024(4) 0.037(4) 0.025(6) 0.000(4) 0.000(3) 0.001(3) C32 0.042(5) 0.032(4) 0.032(7) -0.008(4) 0.004(4) 0.004(3) C12 0.024(4) 0.035(4) 0.046(7) -0.002(4) -0.008(3) 0.000(4) C14 0.026(4) 0.032(4) 0.029(6) -0.006(3) -0.004(3) -0.004(3) C9 0.055(6) 0.035(4) 0.051(8) 0.002(4) 0.013(5) -0.007(4) C35 0.029(5) 0.044(5) 0.038(7) 0.000(4) 0.003(3) -0.003(3) C34 0.036(5) 0.044(4) 0.016(6) 0.002(4) 0.006(3) 0.001(4) C6 0.029(5) 0.035(6) 0.032(7) -0.001(5) -0.003(4) 0.003(3) C5 0.038(5) 0.035(4) 0.021(6) 0.000(4) 0.002(4) -0.017(3) C33 0.070(7) 0.027(4) 0.046(8) 0.005(4) -0.009(5) 0.008(4) C15 0.034(5) 0.032(4) 0.064(9) 0.003(4) 0.000(4) -0.004(3) C13 0.038(5) 0.040(4) 0.048(7) -0.015(5) -0.008(4) -0.001(4) C29 0.085(8) 0.024(4) 0.063(9) 0.019(5) 0.005(6) 0.005(5) 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 173.1(3) . . ? C1 Au1 P1 174.8(4) . . ? C10 P1 Au1 110.3(3) . . ? C10 P1 C12 105.4(4) . . ? C10 P1 C14 103.9(4) . . ? C12 P1 Au1 114.7(3) . . ? C12 P1 C14 105.4(4) . . ? C14 P1 Au1 116.1(3) . . ? C30 P2 Au2 111.4(3) . . ? C32 P2 Au2 117.1(3) . . ? C32 P2 C30 104.8(4) . . ? C32 P2 C34 106.9(4) . . ? C34 P2 Au2 110.4(3) . . ? C34 P2 C30 105.5(4) . . ? C24 C23 C22 120.6(8) . . ? C28 C23 C22 120.6(8) . . ? C28 C23 C24 118.8(9) . . ? C22 C21 Au2 173.4(11) . . ? O2 C26 C27 123.6(8) . . ? O2 C26 C25 116.0(8) . . ? C25 C26 C27 120.4(9) . . ? C21 C22 C23 177.0(13) . . ? C26 O2 C29 117.7(7) . . ? C2 C1 Au1 174.6(12) . . ? C1 C2 C3 178.1(12) . . ? C26 C27 H27 120.6 . . ? C26 C27 C28 118.9(7) . . ? C28 C27 H27 120.6 . . ? C23 C24 H24 120.0 . . ? C25 C24 C23 120.1(8) . . ? C25 C24 H24 120.0 . . ? C23 C28 C27 120.8(7) . . ? C23 C28 H28 119.6 . . ? C27 C28 H28 119.6 . . ? C26 C25 H25 119.5 . . ? C24 C25 C26 121.0(7) . . ? C24 C25 H25 119.5 . . ? C8 C7 H7 120.1 . . ? C8 C7 C6 119.7(8) . . ? C6 C7 H7 120.1 . . ? C7 C8 H8 119.1 . . ? C7 C8 C3 121.8(8) . . ? C3 C8 H8 119.1 . . ? C8 C3 C2 119.6(8) . . ? C4 C3 C2 123.7(8) . . ? C4 C3 C8 116.7(9) . . ? P1 C10 H10A 108.9 . . ? P1 C10 H10B 108.9 . . ? H10A C10 H10B 107.7 . . ? C11 C10 P1 113.3(6) . . ? 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 109.0 . . ? P2 C30 H30B 109.0 . . ? C31 C30 P2 112.9(6) . . ? C31 C30 H30A 109.0 . . ? C31 C30 H30B 109.0 . . ? H30A C30 H30B 107.8 . . ? C9 O1 C6 119.5(7) . . ? C3 C4 H4 118.8 . . ? C5 C4 C3 122.4(8) . . ? C5 C4 H4 118.8 . . ? P2 C32 H32A 108.5 . . ? P2 C32 H32B 108.5 . . ? H32A C32 H32B 107.5 . . ? C33 C32 P2 115.1(6) . . ? C33 C32 H32A 108.5 . . ? C33 C32 H32B 108.5 . . ? P1 C12 H12A 108.8 . . ? P1 C12 H12B 108.8 . . ? H12A C12 H12B 107.7 . . ? C13 C12 P1 114.0(7) . . ? C13 C12 H12A 108.8 . . ? C13 C12 H12B 108.8 . . ? P1 C14 H14A 108.8 . . ? P1 C14 H14B 108.8 . . ? H14A C14 H14B 107.7 . . ? C15 C14 P1 113.8(6) . . ? C15 C14 H14A 108.8 . . ? C15 C14 H14B 108.8 . . ? O1 C9 H9A 109.5 . . ? O1 C9 H9B 109.5 . . ? O1 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? P2 C34 H34A 109.0 . . ? P2 C34 H34B 109.0 . . ? C35 C34 P2 112.9(6) . . ? C35 C34 H34A 109.0 . . ? C35 C34 H34B 109.0 . . ? H34A C34 H34B 107.8 . . ? C7 C6 O1 114.7(8) . . ? C7 C6 C5 120.9(9) . . ? C5 C6 O1 124.5(8) . . ? C4 C5 C6 118.5(7) . . ? C4 C5 H5 120.7 . . ? 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 2.274(4) . ? Au2 C21 2.002(12) . ? Au1 P1 2.283(4) . ? Au1 C1 1.994(12) . ? P1 C10 1.812(8) . ? P1 C12 1.817(7) . ? P1 C14 1.828(7) . ? P2 C30 1.816(8) . ? P2 C32 1.797(8) . ? P2 C34 1.809(7) . ? C23 C22 1.430(17) . ? C23 C24 1.395(10) . ? C23 C28 1.389(11) . ? C21 C22 1.204(16) . ? C26 O2 1.359(12) . ? C26 C27 1.378(11) . ? C26 C25 1.378(11) . ? O2 C29 1.427(11) . ? C1 C2 1.189(17) . ? C2 C3 1.465(18) . ? C27 H27 0.9300 . ? C27 C28 1.403(12) . ? C24 H24 0.9300 . ? C24 C25 1.372(10) . ? C28 H28 0.9300 . ? C25 H25 0.9300 . ? C7 H7 0.9300 . ? C7 C8 1.358(11) . ? C7 C6 1.375(11) . ? C8 H8 0.9300 . ? C8 C3 1.412(12) . ? C3 C4 1.382(12) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C10 C11 1.532(11) . ? 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 1.525(10) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? O1 C9 1.382(11) . ? O1 C6 1.396(13) . ? C4 H4 0.9300 . ? C4 C5 1.382(11) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C32 C33 1.517(11) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C13 1.488(10) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.517(10) . ? 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 1.512(10) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C6 C5 1.384(12) . ? 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 43.2(7) . . . . ? Au2 P2 C32 C33 -173.3(5) . . . . ? Au2 P2 C34 C35 62.5(6) . . . . ? Au1 P1 C10 C11 31.5(6) . . . . ? Au1 P1 C12 C13 -59.0(7) . . . . ? Au1 P1 C14 C15 -172.6(5) . . . . ? C23 C24 C25 C26 -0.2(13) . . . . ? C26 C27 C28 C23 -1.4(12) . . . . ? C22 C23 C24 C25 179.3(10) . . . . ? C22 C23 C28 C27 -178.5(10) . . . . ? O2 C26 C27 C28 179.6(9) . . . . ? O2 C26 C25 C24 -178.8(9) . . . . ? C2 C3 C4 C5 -179.5(10) . . . . ? C27 C26 O2 C29 9.7(15) . . . . ? C27 C26 C25 C24 1.7(15) . . . . ? C24 C23 C28 C27 2.8(13) . . . . ? C28 C23 C24 C25 -2.1(14) . . . . ? C25 C26 O2 C29 -169.8(9) . . . . ? C25 C26 C27 C28 -0.9(14) . . . . ? C7 C8 C3 C2 178.6(10) . . . . ? C7 C8 C3 C4 -0.8(14) . . . . ? C7 C6 C5 C4 -1.2(15) . . . . ? C8 C7 C6 O1 -179.4(9) . . . . ? C8 C7 C6 C5 0.2(15) . . . . ? C8 C3 C4 C5 -0.2(13) . . . . ? C3 C4 C5 C6 1.1(14) . . . . ? C10 P1 C12 C13 62.6(8) . . . . ? C10 P1 C14 C15 66.1(7) . . . . ? C30 P2 C32 C33 62.8(7) . . . . ? C30 P2 C34 C35 -177.1(5) . . . . ? O1 C6 C5 C4 178.4(9) . . . . ? C32 P2 C30 C31 170.7(6) . . . . ? C32 P2 C34 C35 -65.9(6) . . . . ? C12 P1 C10 C11 -92.8(6) . . . . ? C12 P1 C14 C15 -44.4(7) . . . . ? C14 P1 C10 C11 156.5(6) . . . . ? C14 P1 C12 C13 172.1(7) . . . . ? C9 O1 C6 C7 -169.0(9) . . . . ? C9 O1 C6 C5 11.4(16) . . . . ? C34 P2 C30 C31 -76.6(7) . . . . ? C34 P2 C32 C33 -48.9(8) . . . . ? C6 C7 C8 C3 0.8(15) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.517(17) 2 0.483(17)