#------------------------------------------------------------------------------ #$Date: 2025-01-10 01:45:50 +0200 (Fri, 10 Jan 2025) $ #$Revision: 297250 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573659.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_1573659 _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 16.9596(8) _cell_length_b 9.8810(3) _cell_length_c 16.6423(12) _cell_measurement_reflns_used 11665 _cell_measurement_temperature 295.2(6) _cell_measurement_theta_max 24.7020 _cell_measurement_theta_min 2.0960 _cell_volume 2788.9(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 1890000 _diffrn_ambient_temperature 295.2(6) _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 0.814 _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 -42.00 -12.00 1.00 90.00 -- -25.00 -26.00 8.00 30 4 \w -26.00 10.00 1.00 90.00 -- -25.00 67.00 -23.00 36 5 \w -14.00 18.00 1.00 90.00 -- -25.00 -97.00 35.00 32 6 \w -14.00 21.00 1.00 90.00 -- -25.00 -97.00-143.00 35 7 \w 2.00 43.00 1.00 90.00 -- -25.00 -26.00 8.00 41 8 \w -97.00 -14.00 1.00 90.00 -- -25.00 135.00 123.00 83 9 \w -64.00 28.00 1.00 90.00 -- -25.00 53.00 162.00 92 10 \w -29.00 37.00 1.00 90.00 -- 25.08 39.00 167.00 66 11 \w -20.00 60.00 1.00 90.00 -- 25.08 -67.00 23.00 80 12 \w -12.00 14.00 1.00 90.00 -- 25.08 97.00 143.00 26 13 \w -28.00 62.00 1.00 90.00 -- 25.08 -39.00-167.00 90 14 \w -54.00 42.00 1.00 90.00 -- 25.08 26.00 -8.00 96 15 \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 -0.0201601000 _diffrn_orient_matrix_UB_12 -0.0265942000 _diffrn_orient_matrix_UB_13 0.0034664000 _diffrn_orient_matrix_UB_21 -0.0168294000 _diffrn_orient_matrix_UB_22 0.0150374000 _diffrn_orient_matrix_UB_23 0.0416803000 _diffrn_orient_matrix_UB_31 -0.0199654000 _diffrn_orient_matrix_UB_32 0.0140569000 _diffrn_orient_matrix_UB_33 -0.0381051000 _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 0.0742 _diffrn_reflns_av_unetI/netI 0.0792 _diffrn_reflns_Laue_measured_fraction_full 0.914 _diffrn_reflns_Laue_measured_fraction_max 0.814 _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 49554 _diffrn_reflns_point_group_measured_fraction_full 0.916 _diffrn_reflns_point_group_measured_fraction_max 0.794 _diffrn_reflns_theta_full 19.665 _diffrn_reflns_theta_max 26.921 _diffrn_reflns_theta_min 1.895 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Ag) X-ray Source' _exptl_absorpt_coefficient_mu 5.758 _exptl_absorpt_correction_T_max 0.60492 _exptl_absorpt_correction_T_min 0.59650 _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 2.126 _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 1.89 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 1.092 _refine_diff_density_min -1.621 _refine_diff_density_rms 0.196 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.58(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 334 _refine_ls_number_reflns 9749 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.013 _refine_ls_R_factor_all 0.1038 _refine_ls_R_factor_gt 0.0450 _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^)+(0.0186P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0571 _refine_ls_wR_factor_ref 0.0682 _reflns_Friedel_coverage 0.861 _reflns_Friedel_fraction_full 0.918 _reflns_Friedel_fraction_max 0.772 _reflns_number_gt 6080 _reflns_number_total 9749 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4dt03036b2.cif _cod_data_source_block appr2_1p89GPa _cod_database_code 1573659 _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 0.625 _shelx_estimated_absorpt_t_min 0.424 _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: 0.42(2) 0.58(2) 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_1p89GPa_a.res in Pca2(1) appr2_1p89GPa.res created by SHELXL-2018/3 at 15:25:50 on 06-May-2024 REM transformed to space group : Pb21a:a-cb REM Old TITL appr2_1p89GPa in Pca2(1) REM SHELXT solution in Pca2(1): R1 0.061, Rweak 0.006, Alpha 0.068 REM 0.480 for 161 systematic absences, Orientation as input REM Flack x = 0.455 ( 0.020 ) from 1824 Parsons' quotients REM Formula found by SHELXT: C12 O3 P1 Au1 CELL 0.56087 16.9596 9.881 16.6423 90 90 90 ZERR 8 0.0008 0.0003 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 6 SIZE 0.18 0.13 0.09 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 OMIT 6 -1 0 REM REM REM WGHT 0.018600 BASF 0.58133 FVAR 0.19983 AU2 5 0.633604 -0.007450 0.419929 11.00000 0.03288 0.02765 = 0.03033 0.00450 -0.00179 -0.00064 AU1 5 0.377928 0.706536 0.077951 11.00000 0.03142 0.02915 = 0.02994 0.00408 0.00167 -0.00077 P1 4 0.377681 0.901855 0.005063 11.00000 0.02284 0.02264 = 0.02793 0.00133 0.00084 0.00097 P2 4 0.628301 -0.197076 0.497069 11.00000 0.03031 0.02819 = 0.02167 -0.00062 -0.00121 -0.00041 C23 1 0.634761 0.415204 0.305037 11.00000 0.02125 0.03414 = 0.02616 -0.00780 -0.00383 -0.00126 C21 1 0.635256 0.172251 0.364881 11.00000 0.03400 0.03197 = 0.02580 0.00550 0.00658 0.00094 C26 1 0.635540 0.674016 0.233022 11.00000 0.03301 0.02121 = 0.02453 0.00027 -0.00499 -0.00976 C22 1 0.634265 0.286007 0.339739 11.00000 0.02761 0.03205 = 0.02471 0.00014 0.00164 -0.00546 O2 3 0.642030 0.795330 0.197641 11.00000 0.05666 0.03972 = 0.04832 0.01222 -0.00743 0.00001 C1 1 0.379086 0.526696 0.133105 11.00000 0.02458 0.04166 = 0.04576 -0.00279 0.00104 -0.00001 C2 1 0.379828 0.413944 0.158429 11.00000 0.04068 0.03726 = 0.02878 -0.00535 -0.00158 0.00156 C27 1 0.565397 0.620773 0.262196 11.00000 0.03240 0.02640 = 0.03038 0.00523 -0.00278 0.00126 AFIX 43 H27 2 0.518595 0.669250 0.257770 11.00000 -1.20000 AFIX 0 C24 1 0.705052 0.473577 0.274718 11.00000 0.01988 0.03703 = 0.03823 -0.00462 -0.00265 0.00221 AFIX 43 H24 2 0.752238 0.425980 0.278159 11.00000 -1.20000 AFIX 0 C28 1 0.566300 0.493918 0.298097 11.00000 0.02564 0.03278 = 0.04034 0.00018 0.00455 -0.01461 AFIX 43 H28 2 0.519326 0.459577 0.318481 11.00000 -1.20000 AFIX 0 C25 1 0.704028 0.600413 0.240149 11.00000 0.03159 0.03232 = 0.03766 -0.00192 0.00775 -0.01384 AFIX 43 H25 2 0.750929 0.637192 0.221136 11.00000 -1.20000 AFIX 0 C7 1 0.449099 0.110420 0.272225 11.00000 0.03033 0.04284 = 0.03108 -0.00269 -0.01000 0.00755 AFIX 43 H7 2 0.492655 0.086006 0.302925 11.00000 -1.20000 AFIX 0 C8 1 0.446064 0.234254 0.237326 11.00000 0.02919 0.03397 = 0.03499 -0.00463 -0.00444 -0.00336 AFIX 43 H8 2 0.488722 0.292652 0.242878 11.00000 -1.20000 AFIX 0 C3 1 0.380696 0.276076 0.193419 11.00000 0.04201 0.01591 = 0.02151 0.00673 0.00741 0.00886 C10 1 0.404605 0.868351 -0.097963 11.00000 0.03634 0.02496 = 0.03269 0.00269 -0.00293 -0.00213 AFIX 23 H10A 2 0.380729 0.936452 -0.132172 11.00000 -1.20000 H10B 2 0.461373 0.876121 -0.103370 11.00000 -1.20000 AFIX 0 C11 1 0.378837 0.727504 -0.127036 11.00000 0.03038 0.03062 = 0.06426 -0.00785 0.00353 0.00573 AFIX 137 H11A 2 0.388993 0.719377 -0.183579 11.00000 -1.50000 H11B 2 0.323489 0.715783 -0.117151 11.00000 -1.50000 H11C 2 0.407932 0.659373 -0.098540 11.00000 -1.50000 AFIX 0 C31 1 0.664103 -0.036110 0.629056 11.00000 0.04591 0.03175 = 0.03228 -0.01309 0.00199 0.00100 AFIX 137 H31A 2 0.678837 0.034690 0.592517 11.00000 -1.50000 H31B 2 0.694445 -0.028192 0.677526 11.00000 -1.50000 H31C 2 0.609019 -0.028500 0.641543 11.00000 -1.50000 AFIX 0 C30 1 0.679918 -0.172498 0.590476 11.00000 0.03354 0.03522 = 0.04291 0.00206 -0.00887 0.00004 AFIX 23 H30A 2 0.664557 -0.243313 0.627682 11.00000 -1.20000 H30B 2 0.736098 -0.181315 0.580875 11.00000 -1.20000 AFIX 0 O1 3 0.395982 -0.102126 0.301416 11.00000 0.08252 0.03276 = 0.05212 0.02327 -0.03642 -0.01343 C4 1 0.319551 0.184837 0.183898 11.00000 0.02065 0.05044 = 0.02233 -0.00195 -0.00179 0.00182 AFIX 43 H4 2 0.275384 0.210058 0.154356 11.00000 -1.20000 AFIX 0 C32 1 0.668691 -0.347979 0.455990 11.00000 0.03637 0.03507 = 0.03102 -0.00310 0.00344 -0.00033 AFIX 23 H32A 2 0.646149 -0.362175 0.403089 11.00000 -1.20000 H32B 2 0.725043 -0.335612 0.449247 11.00000 -1.20000 AFIX 0 C12 1 0.282263 0.984254 0.000164 11.00000 0.02768 0.03818 = 0.04472 -0.00502 -0.00201 0.00700 AFIX 23 H12A 2 0.266269 1.008088 0.054305 11.00000 -1.20000 H12B 2 0.287929 1.067770 -0.029921 11.00000 -1.20000 AFIX 0 C14 1 0.447743 1.032771 0.037303 11.00000 0.02937 0.03522 = 0.02741 -0.00288 -0.00840 -0.00734 AFIX 23 H14A 2 0.441532 1.047701 0.094561 11.00000 -1.20000 H14B 2 0.500981 1.000320 0.028218 11.00000 -1.20000 AFIX 0 C9 1 0.346955 -0.206573 0.282920 11.00000 0.05849 0.03354 = 0.04383 0.00017 0.01621 -0.00650 AFIX 137 H9A 2 0.358033 -0.237733 0.229462 11.00000 -1.50000 H9B 2 0.293217 -0.176464 0.285917 11.00000 -1.50000 H9C 2 0.355023 -0.279218 0.320331 11.00000 -1.50000 AFIX 0 C35 1 0.475518 -0.263986 0.453448 11.00000 0.02817 0.04948 = 0.04003 -0.00496 -0.00159 -0.00228 AFIX 137 H35A 2 0.480389 -0.192220 0.414882 11.00000 -1.50000 H35B 2 0.421521 -0.271557 0.470159 11.00000 -1.50000 H35C 2 0.492145 -0.347647 0.429508 11.00000 -1.50000 AFIX 0 C34 1 0.527329 -0.232955 0.526448 11.00000 0.04114 0.04848 = 0.02012 -0.00249 0.00199 -0.00018 AFIX 23 H34A 2 0.526694 -0.309789 0.562721 11.00000 -1.20000 H34B 2 0.505913 -0.155596 0.554932 11.00000 -1.20000 AFIX 0 C6 1 0.388500 0.021873 0.262374 11.00000 0.03177 0.03609 = 0.02647 0.00530 -0.00633 0.00209 C5 1 0.322732 0.057525 0.217237 11.00000 0.03519 0.03039 = 0.02656 -0.00446 0.00419 -0.01709 AFIX 43 H5 2 0.281655 -0.003527 0.209715 11.00000 -1.20000 AFIX 0 C33 1 0.654905 -0.474443 0.506115 11.00000 0.06956 0.03172 = 0.05426 -0.00407 -0.00729 0.01187 AFIX 137 H33A 2 0.673212 -0.552332 0.477118 11.00000 -1.50000 H33B 2 0.599588 -0.483846 0.517001 11.00000 -1.50000 H33C 2 0.683212 -0.466994 0.555872 11.00000 -1.50000 AFIX 0 C15 1 0.437072 1.167058 -0.006436 11.00000 0.03505 0.04040 = 0.06083 0.00364 -0.00290 -0.01161 AFIX 137 H15A 2 0.442248 1.152962 -0.063265 11.00000 -1.50000 H15B 2 0.476562 1.229912 0.011321 11.00000 -1.50000 H15C 2 0.385684 1.202878 0.005089 11.00000 -1.50000 AFIX 0 C13 1 0.219361 0.904014 -0.036678 11.00000 0.03161 0.04536 = 0.05403 -0.01251 -0.00952 -0.00250 AFIX 137 H13A 2 0.230126 0.892595 -0.092902 11.00000 -1.50000 H13B 2 0.169884 0.949883 -0.030072 11.00000 -1.50000 H13C 2 0.216818 0.816939 -0.011222 11.00000 -1.50000 AFIX 0 C29 1 0.575192 0.882637 0.201369 11.00000 0.07716 0.02740 = 0.07318 0.02805 -0.00265 0.00620 AFIX 137 H29A 2 0.535617 0.851372 0.164539 11.00000 -1.50000 H29B 2 0.590729 0.972930 0.187126 11.00000 -1.50000 H29C 2 0.554228 0.882394 0.254951 11.00000 -1.50000 AFIX 0 HKLF 4 REM appr2_1p89GPa_a.res in Pca2(1) REM wR2 = 0.0682, GooF = S = 1.013, Restrained GooF = 1.013 for all data REM R1 = 0.0450 for 6080 Fo > 4sig(Fo) and 0.1038 for all 9749 data REM 334 parameters refined using 1 restraints END WGHT 0.0186 0.0000 REM Highest difference peak 1.092, deepest hole -1.621, 1-sigma level 0.196 Q1 1 0.4138 0.7117 0.1216 11.00000 0.05 1.09 Q2 1 0.6644 -0.0079 0.3822 11.00000 0.05 1.01 Q3 1 0.6206 0.0029 0.7378 11.00000 0.05 1.00 Q4 1 0.3775 1.2665 0.0796 11.00000 0.05 1.00 Q5 1 0.6372 -0.5636 0.4229 11.00000 0.05 0.99 Q6 1 0.3359 0.7183 0.1231 11.00000 0.05 0.96 ; _shelx_res_checksum 92533 _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 1.465 _oxdiff_exptl_absorpt_empirical_full_min 0.865 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 0.63360(2) -0.00745(3) 0.41993(3) 0.03029(11) Uani 1 1 d . . . . . Au1 Au 0.37793(2) 0.70654(3) 0.07795(3) 0.03017(11) Uani 1 1 d . . . . . P1 P 0.37768(15) 0.9019(6) 0.0051(2) 0.0245(11) Uani 1 1 d . . . . . P2 P 0.62830(15) -0.1971(6) 0.4971(2) 0.0267(11) Uani 1 1 d . . . . . C23 C 0.6348(5) 0.4152(14) 0.3050(9) 0.027(3) Uani 1 1 d . . . . . C21 C 0.6353(6) 0.1723(15) 0.3649(9) 0.031(3) Uani 1 1 d . . . . . C26 C 0.6355(6) 0.6740(12) 0.2330(8) 0.026(3) Uani 1 1 d . . . . . C22 C 0.6343(6) 0.2860(15) 0.3397(9) 0.028(3) Uani 1 1 d . . . . . O2 O 0.6420(5) 0.7953(11) 0.1976(7) 0.048(3) Uani 1 1 d . . . . . C1 C 0.3791(6) 0.5267(17) 0.1331(10) 0.037(4) Uani 1 1 d . . . . . C2 C 0.3798(6) 0.4139(17) 0.1584(9) 0.036(4) Uani 1 1 d . . . . . C27 C 0.5654(6) 0.6208(10) 0.2622(7) 0.030(3) Uani 1 1 d . . . . . H27 H 0.518595 0.669250 0.257770 0.036 Uiso 1 1 calc R U . . . C24 C 0.7051(5) 0.4736(10) 0.2747(7) 0.032(2) Uani 1 1 d . . . . . H24 H 0.752238 0.425980 0.278159 0.038 Uiso 1 1 calc R U . . . C28 C 0.5663(5) 0.4939(12) 0.2981(6) 0.033(2) Uani 1 1 d . . . . . H28 H 0.519326 0.459577 0.318481 0.040 Uiso 1 1 calc R U . . . C25 C 0.7040(6) 0.6004(9) 0.2401(8) 0.034(3) Uani 1 1 d . . . . . H25 H 0.750929 0.637192 0.221136 0.041 Uiso 1 1 calc R U . . . C7 C 0.4491(6) 0.1104(11) 0.2722(8) 0.035(3) Uani 1 1 d . . . . . H7 H 0.492655 0.086006 0.302925 0.042 Uiso 1 1 calc R U . . . C8 C 0.4461(5) 0.2343(10) 0.2373(7) 0.033(3) Uani 1 1 d . . . . . H8 H 0.488722 0.292652 0.242878 0.039 Uiso 1 1 calc R U . . . C3 C 0.3807(6) 0.2761(13) 0.1934(9) 0.026(3) Uani 1 1 d . . . . . C10 C 0.4046(6) 0.8684(9) -0.0980(6) 0.031(3) Uani 1 1 d . . . . . H10A H 0.380729 0.936452 -0.132172 0.038 Uiso 1 1 calc R U . . . H10B H 0.461373 0.876121 -0.103370 0.038 Uiso 1 1 calc R U . . . C11 C 0.3788(5) 0.7275(11) -0.1270(9) 0.042(3) Uani 1 1 d . . . . . H11A H 0.388993 0.719377 -0.183579 0.063 Uiso 1 1 calc R U . . . H11B H 0.323489 0.715783 -0.117151 0.063 Uiso 1 1 calc R U . . . H11C H 0.407932 0.659373 -0.098540 0.063 Uiso 1 1 calc R U . . . C31 C 0.6641(6) -0.0361(9) 0.6291(7) 0.037(3) Uani 1 1 d . . . . . H31A H 0.678837 0.034690 0.592517 0.055 Uiso 1 1 calc R U . . . H31B H 0.694445 -0.028192 0.677526 0.055 Uiso 1 1 calc R U . . . H31C H 0.609019 -0.028500 0.641543 0.055 Uiso 1 1 calc R U . . . C30 C 0.6799(6) -0.1725(9) 0.5905(7) 0.037(3) Uani 1 1 d . . . . . H30A H 0.664557 -0.243313 0.627682 0.045 Uiso 1 1 calc R U . . . H30B H 0.736098 -0.181315 0.580875 0.045 Uiso 1 1 calc R U . . . O1 O 0.3960(5) -0.1021(10) 0.3014(7) 0.056(3) Uani 1 1 d . . . . . C4 C 0.3196(5) 0.1848(10) 0.1839(6) 0.031(2) Uani 1 1 d . . . . . H4 H 0.275384 0.210058 0.154356 0.037 Uiso 1 1 calc R U . . . C32 C 0.6687(6) -0.3480(9) 0.4560(7) 0.034(3) Uani 1 1 d . . . . . H32A H 0.646149 -0.362175 0.403089 0.041 Uiso 1 1 calc R U . . . H32B H 0.725043 -0.335612 0.449247 0.041 Uiso 1 1 calc R U . . . C12 C 0.2823(5) 0.9843(12) 0.0002(7) 0.037(3) Uani 1 1 d . . . . . H12A H 0.266269 1.008088 0.054305 0.044 Uiso 1 1 calc R U . . . H12B H 0.287929 1.067770 -0.029921 0.044 Uiso 1 1 calc R U . . . C14 C 0.4477(5) 1.0328(8) 0.0373(7) 0.031(2) Uani 1 1 d . . . . . H14A H 0.441532 1.047701 0.094561 0.037 Uiso 1 1 calc R U . . . H14B H 0.500981 1.000320 0.028218 0.037 Uiso 1 1 calc R U . . . C9 C 0.3470(6) -0.2066(10) 0.2829(8) 0.045(3) Uani 1 1 d . . . . . H9A H 0.358033 -0.237733 0.229462 0.068 Uiso 1 1 calc R U . . . H9B H 0.293217 -0.176464 0.285917 0.068 Uiso 1 1 calc R U . . . H9C H 0.355023 -0.279218 0.320331 0.068 Uiso 1 1 calc R U . . . C35 C 0.4755(5) -0.2640(10) 0.4534(7) 0.039(3) Uani 1 1 d . . . . . H35A H 0.480389 -0.192220 0.414882 0.059 Uiso 1 1 calc R U . . . H35B H 0.421521 -0.271557 0.470159 0.059 Uiso 1 1 calc R U . . . H35C H 0.492145 -0.347647 0.429508 0.059 Uiso 1 1 calc R U . . . C34 C 0.5273(6) -0.2330(11) 0.5264(8) 0.037(3) Uani 1 1 d . . . . . H34A H 0.526694 -0.309789 0.562721 0.044 Uiso 1 1 calc R U . . . H34B H 0.505913 -0.155596 0.554932 0.044 Uiso 1 1 calc R U . . . C6 C 0.3885(6) 0.0219(13) 0.2624(8) 0.031(3) Uani 1 1 d . . . . . C5 C 0.3227(6) 0.0575(10) 0.2172(7) 0.031(3) Uani 1 1 d . . . . . H5 H 0.281655 -0.003527 0.209715 0.037 Uiso 1 1 calc R U . . . C33 C 0.6549(7) -0.4744(12) 0.5061(8) 0.052(4) Uani 1 1 d . . . . . H33A H 0.673212 -0.552332 0.477118 0.078 Uiso 1 1 calc R U . . . H33B H 0.599588 -0.483846 0.517001 0.078 Uiso 1 1 calc R U . . . H33C H 0.683212 -0.466994 0.555872 0.078 Uiso 1 1 calc R U . . . C15 C 0.4371(6) 1.1671(11) -0.0064(7) 0.045(4) Uani 1 1 d . . . . . H15A H 0.442248 1.152962 -0.063265 0.068 Uiso 1 1 calc R U . . . H15B H 0.476562 1.229912 0.011321 0.068 Uiso 1 1 calc R U . . . H15C H 0.385684 1.202878 0.005089 0.068 Uiso 1 1 calc R U . . . C13 C 0.2194(6) 0.9040(10) -0.0367(7) 0.044(3) Uani 1 1 d . . . . . H13A H 0.230126 0.892595 -0.092902 0.066 Uiso 1 1 calc R U . . . H13B H 0.169884 0.949883 -0.030072 0.066 Uiso 1 1 calc R U . . . H13C H 0.216818 0.816939 -0.011222 0.066 Uiso 1 1 calc R U . . . C29 C 0.5752(7) 0.8826(10) 0.2014(8) 0.059(4) Uani 1 1 d . . . . . H29A H 0.535617 0.851372 0.164539 0.089 Uiso 1 1 calc R U . . . H29B H 0.590729 0.972930 0.187126 0.089 Uiso 1 1 calc R U . . . H29C H 0.554228 0.882394 0.254951 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 0.03288(19) 0.0276(2) 0.0303(3) 0.0045(4) -0.00179(17) -0.00064(16) Au1 0.03142(18) 0.0292(2) 0.0299(3) 0.0041(4) 0.00167(17) -0.00077(14) P1 0.0228(19) 0.023(2) 0.028(3) 0.0013(14) 0.0008(11) 0.0010(10) P2 0.030(2) 0.028(3) 0.022(3) -0.0006(14) -0.0012(11) -0.0004(12) C23 0.021(6) 0.034(7) 0.026(9) -0.008(6) -0.004(4) -0.001(4) C21 0.034(6) 0.032(8) 0.026(10) 0.006(6) 0.007(4) 0.001(4) C26 0.033(6) 0.021(6) 0.025(8) 0.000(5) -0.005(4) -0.010(4) C22 0.028(6) 0.032(8) 0.025(9) 0.000(7) 0.002(4) -0.005(4) O2 0.057(6) 0.040(5) 0.048(8) 0.012(5) -0.007(5) 0.000(4) C1 0.025(6) 0.042(9) 0.046(12) -0.003(8) 0.001(5) 0.000(4) C2 0.041(7) 0.037(9) 0.029(10) -0.005(8) -0.002(5) 0.002(5) C27 0.032(6) 0.026(5) 0.030(8) 0.005(5) -0.003(5) 0.001(4) C24 0.020(5) 0.037(6) 0.038(8) -0.005(5) -0.003(4) 0.002(4) C28 0.026(5) 0.033(5) 0.040(8) 0.000(6) 0.005(4) -0.015(5) C25 0.032(6) 0.032(6) 0.038(9) -0.002(6) 0.008(5) -0.014(4) C7 0.030(6) 0.043(6) 0.031(8) -0.003(5) -0.010(5) 0.008(5) C8 0.029(5) 0.034(6) 0.035(8) -0.005(5) -0.004(4) -0.003(4) C3 0.042(7) 0.016(5) 0.022(9) 0.007(5) 0.007(5) 0.009(4) C10 0.036(6) 0.025(4) 0.033(8) 0.003(4) -0.003(4) -0.002(4) C11 0.030(5) 0.031(5) 0.064(10) -0.008(5) 0.004(5) 0.006(4) C31 0.046(7) 0.032(6) 0.032(8) -0.013(5) 0.002(5) 0.001(4) C30 0.034(6) 0.035(5) 0.043(9) 0.002(5) -0.009(5) 0.000(4) O1 0.083(7) 0.033(5) 0.052(8) 0.023(5) -0.036(6) -0.013(5) C4 0.021(5) 0.050(6) 0.022(7) -0.002(5) -0.002(4) 0.002(4) C32 0.036(6) 0.035(5) 0.031(8) -0.003(5) 0.003(4) 0.000(4) C12 0.028(5) 0.038(5) 0.045(9) -0.005(5) -0.002(4) 0.007(5) C14 0.029(6) 0.035(5) 0.027(8) -0.003(4) -0.008(4) -0.007(4) C9 0.058(7) 0.034(5) 0.044(10) 0.000(5) 0.016(6) -0.006(5) C35 0.028(6) 0.049(6) 0.040(9) -0.005(5) -0.002(4) -0.002(4) C34 0.041(7) 0.048(6) 0.020(8) -0.002(6) 0.002(4) 0.000(5) C6 0.032(6) 0.036(7) 0.026(9) 0.005(6) -0.006(4) 0.002(5) C5 0.035(6) 0.030(5) 0.027(8) -0.004(5) 0.004(5) -0.017(4) C33 0.070(9) 0.032(6) 0.054(11) -0.004(5) -0.007(6) 0.012(6) C15 0.035(7) 0.040(7) 0.061(11) 0.004(5) -0.003(5) -0.012(5) C13 0.032(6) 0.045(6) 0.054(10) -0.013(6) -0.010(5) -0.002(5) C29 0.077(10) 0.027(5) 0.073(12) 0.028(6) -0.003(7) 0.006(6) 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 172.7(4) . . ? C1 Au1 P1 175.1(5) . . ? C10 P1 Au1 110.5(4) . . ? C12 P1 Au1 113.9(4) . . ? C12 P1 C10 105.4(5) . . ? C14 P1 Au1 116.1(3) . . ? C14 P1 C10 104.1(5) . . ? C14 P1 C12 105.9(6) . . ? C30 P2 Au2 110.9(4) . . ? C30 P2 C32 104.9(5) . . ? C32 P2 Au2 117.3(4) . . ? C34 P2 Au2 110.5(4) . . ? C34 P2 C30 104.6(6) . . ? C34 P2 C32 107.6(5) . . ? C24 C23 C22 121.5(10) . . ? C28 C23 C22 122.3(10) . . ? C28 C23 C24 116.2(12) . . ? C22 C21 Au2 172.9(14) . . ? O2 C26 C27 124.3(10) . . ? O2 C26 C25 116.2(10) . . ? C27 C26 C25 119.5(11) . . ? C21 C22 C23 175.9(16) . . ? C26 O2 C29 117.2(9) . . ? C2 C1 Au1 173.4(16) . . ? C1 C2 C3 177.6(18) . . ? C26 C27 H27 120.6 . . ? C26 C27 C28 118.9(9) . . ? C28 C27 H27 120.6 . . ? C23 C24 H24 119.7 . . ? C25 C24 C23 120.5(10) . . ? C25 C24 H24 119.7 . . ? C23 C28 C27 123.0(9) . . ? C23 C28 H28 118.5 . . ? C27 C28 H28 118.5 . . ? C26 C25 H25 119.1 . . ? C24 C25 C26 121.8(9) . . ? C24 C25 H25 119.1 . . ? C8 C7 H7 120.0 . . ? C6 C7 H7 120.0 . . ? C6 C7 C8 120.0(10) . . ? C7 C8 H8 119.2 . . ? C3 C8 C7 121.6(10) . . ? C3 C8 H8 119.2 . . ? C8 C3 C2 119.2(10) . . ? C4 C3 C2 123.1(10) . . ? C4 C3 C8 117.7(11) . . ? P1 C10 H10A 108.9 . . ? P1 C10 H10B 108.9 . . ? H10A C10 H10B 107.8 . . ? C11 C10 P1 113.2(8) . . ? C11 C10 H10A 108.9 . . ? C11 C10 H10B 108.9 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? P2 C30 H30A 108.9 . . ? P2 C30 H30B 108.9 . . ? C31 C30 P2 113.5(7) . . ? C31 C30 H30A 108.9 . . ? C31 C30 H30B 108.9 . . ? H30A C30 H30B 107.7 . . ? C9 O1 C6 120.4(9) . . ? C3 C4 H4 119.3 . . ? C3 C4 C5 121.4(9) . . ? C5 C4 H4 119.3 . . ? P2 C32 H32A 108.6 . . ? P2 C32 H32B 108.6 . . ? H32A C32 H32B 107.5 . . ? C33 C32 P2 114.8(8) . . ? C33 C32 H32A 108.6 . . ? C33 C32 H32B 108.6 . . ? P1 C12 H12A 108.5 . . ? P1 C12 H12B 108.5 . . ? H12A C12 H12B 107.5 . . ? C13 C12 P1 115.2(8) . . ? C13 C12 H12A 108.5 . . ? C13 C12 H12B 108.5 . . ? P1 C14 H14A 108.9 . . ? P1 C14 H14B 108.9 . . ? H14A C14 H14B 107.7 . . ? C15 C14 P1 113.4(7) . . ? C15 C14 H14A 108.9 . . ? C15 C14 H14B 108.9 . . ? 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 109.3 . . ? P2 C34 H34B 109.3 . . ? C35 C34 P2 111.5(8) . . ? C35 C34 H34A 109.3 . . ? C35 C34 H34B 109.3 . . ? H34A C34 H34B 108.0 . . ? C7 C6 O1 116.2(10) . . ? C5 C6 C7 120.6(11) . . ? C5 C6 O1 123.2(10) . . ? C4 C5 H5 120.6 . . ? C6 C5 C4 118.8(9) . . ? C6 C5 H5 120.6 . . ? 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 2.273(5) . ? Au2 C21 1.998(14) . ? Au1 P1 2.280(5) . ? Au1 C1 2.000(17) . ? P1 C10 1.805(11) . ? P1 C12 1.813(9) . ? P1 C14 1.837(9) . ? P2 C30 1.800(11) . ? P2 C32 1.778(10) . ? P2 C34 1.816(10) . ? C23 C22 1.40(2) . ? C23 C24 1.417(14) . ? C23 C28 1.402(14) . ? C21 C22 1.20(2) . ? C26 O2 1.340(16) . ? C26 C27 1.388(14) . ? C26 C25 1.376(14) . ? O2 C29 1.426(13) . ? C1 C2 1.19(2) . ? C2 C3 1.48(2) . ? C27 H27 0.9300 . ? C27 C28 1.389(15) . ? C24 H24 0.9300 . ? C24 C25 1.379(14) . ? C28 H28 0.9300 . ? C25 H25 0.9300 . ? C7 H7 0.9300 . ? C7 C8 1.355(15) . ? C7 C6 1.360(15) . ? C8 H8 0.9300 . ? C8 C3 1.391(14) . ? C3 C4 1.383(15) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C10 C11 1.537(14) . ? 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 1.517(13) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? O1 C9 1.361(13) . ? O1 C6 1.393(16) . ? C4 H4 0.9300 . ? C4 C5 1.376(14) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C32 C33 1.521(15) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C13 1.464(13) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.524(14) . ? 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 1.530(13) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C6 C5 1.390(15) . ? 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 42.7(8) . . . . ? Au2 P2 C32 C33 -173.2(7) . . . . ? Au2 P2 C34 C35 63.5(8) . . . . ? Au1 P1 C10 C11 31.3(8) . . . . ? Au1 P1 C12 C13 -60.5(9) . . . . ? Au1 P1 C14 C15 -172.3(7) . . . . ? C23 C24 C25 C26 -0.7(17) . . . . ? C26 C27 C28 C23 -1.3(17) . . . . ? C22 C23 C24 C25 179.4(13) . . . . ? C22 C23 C28 C27 -178.4(13) . . . . ? O2 C26 C27 C28 -179.7(11) . . . . ? O2 C26 C25 C24 -179.4(11) . . . . ? C2 C3 C4 C5 179.8(12) . . . . ? C27 C26 O2 C29 9.9(19) . . . . ? C27 C26 C25 C24 0.9(19) . . . . ? C24 C23 C28 C27 1.4(17) . . . . ? C28 C23 C24 C25 -0.5(17) . . . . ? C25 C26 O2 C29 -169.9(11) . . . . ? C25 C26 C27 C28 0.1(18) . . . . ? C7 C8 C3 C2 178.4(12) . . . . ? C7 C8 C3 C4 -2.3(18) . . . . ? C7 C6 C5 C4 -1.1(19) . . . . ? C8 C7 C6 O1 -179.0(12) . . . . ? C8 C7 C6 C5 -0.6(19) . . . . ? C8 C3 C4 C5 0.6(17) . . . . ? C3 C4 C5 C6 1.1(17) . . . . ? C10 P1 C12 C13 60.8(10) . . . . ? C10 P1 C14 C15 66.1(9) . . . . ? C30 P2 C32 C33 63.2(9) . . . . ? C30 P2 C34 C35 -177.1(7) . . . . ? O1 C6 C5 C4 177.2(11) . . . . ? C32 P2 C30 C31 170.4(8) . . . . ? C32 P2 C34 C35 -65.8(8) . . . . ? C12 P1 C10 C11 -92.2(8) . . . . ? C12 P1 C14 C15 -44.7(9) . . . . ? C14 P1 C10 C11 156.5(7) . . . . ? C14 P1 C12 C13 170.7(9) . . . . ? C9 O1 C6 C7 -167.0(12) . . . . ? C9 O1 C6 C5 15(2) . . . . ? C34 P2 C30 C31 -76.4(9) . . . . ? C34 P2 C32 C33 -47.9(10) . . . . ? C6 C7 C8 C3 2.3(19) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.42(2) 2 0.58(2)