#------------------------------------------------------------------------------ #$Date: 2025-01-10 01:45:50 +0200 (Fri, 10 Jan 2025) $ #$Revision: 297250 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573653.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_1573653 _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 17.3429(4) _cell_length_b 9.9201(2) _cell_length_c 16.9287(5) _cell_measurement_reflns_used 12598 _cell_measurement_temperature 295.65(16) _cell_measurement_theta_max 26.0610 _cell_measurement_theta_min 1.8450 _cell_volume 2912.47(12) _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 890000 _diffrn_ambient_temperature 295.65(16) _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 0.912 _diffrn_measured_fraction_theta_max 0.806 _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 -0.0262359261 _diffrn_orient_matrix_UB_12 0.0195336391 _diffrn_orient_matrix_UB_13 0.0032635581 _diffrn_orient_matrix_UB_21 0.0147191381 _diffrn_orient_matrix_UB_22 0.0165550123 _diffrn_orient_matrix_UB_23 0.0413712811 _diffrn_orient_matrix_UB_31 0.0136981048 _diffrn_orient_matrix_UB_32 0.0196070122 _diffrn_orient_matrix_UB_33 -0.0381705087 _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 0.0618 _diffrn_reflns_av_unetI/netI 0.0643 _diffrn_reflns_Laue_measured_fraction_full 0.912 _diffrn_reflns_Laue_measured_fraction_max 0.806 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 52871 _diffrn_reflns_point_group_measured_fraction_full 0.915 _diffrn_reflns_point_group_measured_fraction_max 0.788 _diffrn_reflns_theta_full 19.665 _diffrn_reflns_theta_max 27.029 _diffrn_reflns_theta_min 1.853 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Ag) X-ray Source' _exptl_absorpt_coefficient_mu 5.513 _exptl_absorpt_correction_T_max 0.61779 _exptl_absorpt_correction_T_min 0.60968 _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_density_diffrn 2.035 _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 0.89 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 1.194 _refine_diff_density_min -1.026 _refine_diff_density_rms 0.156 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.457(18) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.975 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 334 _refine_ls_number_reflns 10223 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 0.975 _refine_ls_R_factor_all 0.0882 _refine_ls_R_factor_gt 0.0382 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0153P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0475 _refine_ls_wR_factor_ref 0.0564 _reflns_Friedel_coverage 0.865 _reflns_Friedel_fraction_full 0.917 _reflns_Friedel_fraction_max 0.767 _reflns_number_gt 6480 _reflns_number_total 10223 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4dt03036b2.cif _cod_data_source_block appr2_0p89GPa _cod_database_code 1573653 _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: 0.543(18) 0.457(18) 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_0p89GPa_a.res in Pca2(1) appr2_0p89GPa.res created by SHELXL-2018/3 at 15:00:04 on 06-May-2024 REM transformed to space group : Pb21a:a-cb REM Old TITL appr2_0p89GPa in Pbc2(1) REM SHELXT solution in Pca2(1): R1 0.063, Rweak 0.004, Alpha 0.012 REM 0.504 for 162 systematic absences, Orientation a'=b, b'=a, c'=-c REM Flack x = 0.471 ( 0.010 ) from 1957 Parsons' quotients REM Formula found by SHELXT: O1 C23 P1 Au1 CELL 0.56087 17.3429 9.9201 16.9287 90 90 90 ZERR 8 0.0004 0.0002 0.0005 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 8 TEMP 23 CONF BOND LIST 6 MORE -1 BOND $H fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT 1 2 9 OMIT 8 -2 0 OMIT 15 12 8 REM REM REM WGHT 0.015300 BASF 0.45725 FVAR 0.19673 AU2 5 0.633067 -0.005231 0.421694 11.00000 0.03790 0.02811 = 0.03083 0.00466 -0.00100 -0.00096 AU1 5 0.376495 0.704231 0.076882 11.00000 0.03579 0.02977 = 0.03110 0.00549 0.00171 0.00017 P1 4 0.376896 0.898996 0.004523 11.00000 0.02899 0.02536 = 0.02606 0.00165 0.00000 0.00085 P2 4 0.627730 -0.193813 0.497592 11.00000 0.03209 0.02532 = 0.02574 -0.00058 -0.00007 -0.00010 C23 1 0.634625 0.417100 0.304132 11.00000 0.03391 0.02372 = 0.02936 -0.00484 -0.00031 -0.00338 C21 1 0.634258 0.170596 0.365771 11.00000 0.03685 0.03799 = 0.04284 0.00978 -0.00140 0.00217 C26 1 0.636765 0.670594 0.232734 11.00000 0.04622 0.02211 = 0.02219 -0.00040 -0.00144 -0.00742 C22 1 0.634896 0.282319 0.338074 11.00000 0.03432 0.04002 = 0.02808 -0.00586 0.00538 0.00131 O2 3 0.642731 0.794568 0.197926 11.00000 0.06773 0.03526 = 0.05382 0.01693 0.00525 -0.00649 C1 1 0.376917 0.523909 0.132378 11.00000 0.04424 0.03485 = 0.02886 0.00012 0.00024 -0.00116 C2 1 0.378035 0.412623 0.157650 11.00000 0.03726 0.02978 = 0.03082 0.00531 0.00250 0.00283 C27 1 0.567366 0.619886 0.262930 11.00000 0.03469 0.03158 = 0.02578 0.00208 -0.00080 0.00276 AFIX 43 H27 2 0.522022 0.669645 0.259802 11.00000 -1.20000 AFIX 0 C24 1 0.703575 0.471608 0.275531 11.00000 0.03005 0.03441 = 0.03971 0.00049 0.00224 0.00120 AFIX 43 H24 2 0.749193 0.422703 0.279094 11.00000 -1.20000 AFIX 0 C28 1 0.568340 0.491762 0.298034 11.00000 0.03418 0.02889 = 0.03620 0.00025 0.00599 -0.00931 AFIX 43 H28 2 0.522586 0.456354 0.317791 11.00000 -1.20000 AFIX 0 C25 1 0.703485 0.597844 0.242143 11.00000 0.03381 0.03374 = 0.04004 -0.00194 0.00791 -0.01036 AFIX 43 H25 2 0.749925 0.635065 0.225446 11.00000 -1.20000 AFIX 0 C7 1 0.448580 0.113440 0.269063 11.00000 0.03632 0.04161 = 0.03385 -0.00619 -0.01095 0.00854 AFIX 43 H7 2 0.491606 0.089277 0.298637 11.00000 -1.20000 AFIX 0 C8 1 0.444752 0.237426 0.234553 11.00000 0.03494 0.03835 = 0.03620 -0.00834 -0.00297 -0.00566 AFIX 43 H8 2 0.486552 0.295589 0.239298 11.00000 -1.20000 AFIX 0 C3 1 0.379712 0.279930 0.192124 11.00000 0.04184 0.03431 = 0.01745 0.00386 0.00724 0.00361 C10 1 0.404502 0.865809 -0.097288 11.00000 0.04239 0.02614 = 0.02705 0.00409 -0.00483 -0.00076 AFIX 23 H10A 2 0.381735 0.934074 -0.131036 11.00000 -1.20000 H10B 2 0.460093 0.873107 -0.101913 11.00000 -1.20000 AFIX 0 C11 1 0.379269 0.726046 -0.126505 11.00000 0.04777 0.03771 = 0.04788 -0.01624 0.00446 -0.00786 AFIX 137 H11A 2 0.392800 0.716138 -0.181186 11.00000 -1.50000 H11B 2 0.324466 0.716941 -0.120567 11.00000 -1.50000 H11C 2 0.404768 0.657691 -0.096026 11.00000 -1.50000 AFIX 0 C31 1 0.661754 -0.035545 0.629040 11.00000 0.04825 0.03910 = 0.03881 -0.01163 -0.00836 0.00451 AFIX 137 H31A 2 0.677455 0.035866 0.594312 11.00000 -1.50000 H31B 2 0.689896 -0.029213 0.677732 11.00000 -1.50000 H31C 2 0.607539 -0.027914 0.639571 11.00000 -1.50000 AFIX 0 C30 1 0.678252 -0.171313 0.590087 11.00000 0.04266 0.03819 = 0.02818 0.00031 -0.00421 -0.00144 AFIX 23 H30A 2 0.663440 -0.242885 0.626058 11.00000 -1.20000 H30B 2 0.733249 -0.179068 0.580708 11.00000 -1.20000 AFIX 0 O1 3 0.398918 -0.098799 0.297902 11.00000 0.08790 0.04296 = 0.05374 0.02194 -0.02797 -0.01552 C4 1 0.319972 0.188042 0.184384 11.00000 0.02721 0.04498 = 0.03469 0.00219 -0.00490 0.00344 AFIX 43 H4 2 0.276087 0.212251 0.156180 11.00000 -1.20000 AFIX 0 C32 1 0.668221 -0.345892 0.455249 11.00000 0.04155 0.02952 = 0.04042 -0.00756 0.00198 0.00446 AFIX 23 H32A 2 0.645371 -0.360029 0.403610 11.00000 -1.20000 H32B 2 0.723125 -0.332475 0.447664 11.00000 -1.20000 AFIX 0 C12 1 0.283910 0.982446 -0.000859 11.00000 0.02520 0.03529 = 0.04906 -0.00525 0.00047 0.00201 AFIX 23 H12A 2 0.269228 1.010846 0.051866 11.00000 -1.20000 H12B 2 0.289182 1.062863 -0.033005 11.00000 -1.20000 AFIX 0 C14 1 0.444379 1.028485 0.035933 11.00000 0.02740 0.03547 = 0.03424 -0.00514 0.00046 -0.00170 AFIX 23 H14A 2 0.436850 1.044932 0.091887 11.00000 -1.20000 H14B 2 0.496388 0.994497 0.029034 11.00000 -1.20000 AFIX 0 C9 1 0.347359 -0.202041 0.284104 11.00000 0.06668 0.04210 = 0.05695 0.00643 0.01433 -0.01272 AFIX 137 H9A 2 0.341050 -0.214106 0.228210 11.00000 -1.50000 H9B 2 0.298508 -0.180007 0.307437 11.00000 -1.50000 H9C 2 0.366641 -0.283857 0.307062 11.00000 -1.50000 AFIX 0 C35 1 0.478175 -0.261633 0.453670 11.00000 0.04050 0.04719 = 0.04337 0.00169 -0.00352 -0.00589 AFIX 137 H35A 2 0.482297 -0.188749 0.416603 11.00000 -1.50000 H35B 2 0.425530 -0.270608 0.470385 11.00000 -1.50000 H35C 2 0.494701 -0.343846 0.429008 11.00000 -1.50000 AFIX 0 C34 1 0.528790 -0.232675 0.524875 11.00000 0.04457 0.04364 = 0.02650 0.00214 0.00823 0.00217 AFIX 23 H34A 2 0.528530 -0.310534 0.559538 11.00000 -1.20000 H34B 2 0.507349 -0.157189 0.553926 11.00000 -1.20000 AFIX 0 C6 1 0.388715 0.024543 0.259970 11.00000 0.03305 0.03713 = 0.04623 0.00191 -0.00133 0.00275 C5 1 0.324446 0.059086 0.218315 11.00000 0.04606 0.03645 = 0.03039 -0.00413 0.00623 -0.01808 AFIX 43 H5 2 0.284113 -0.001877 0.212440 11.00000 -1.20000 AFIX 0 C33 1 0.656361 -0.472481 0.504406 11.00000 0.09245 0.03795 = 0.03565 -0.00307 -0.01109 0.00986 AFIX 137 H33A 2 0.674687 -0.549399 0.475566 11.00000 -1.50000 H33B 2 0.602464 -0.483407 0.515635 11.00000 -1.50000 H33C 2 0.684443 -0.464566 0.553054 11.00000 -1.50000 AFIX 0 C15 1 0.437462 1.160628 -0.007355 11.00000 0.03414 0.03773 = 0.07556 0.00904 -0.00103 -0.00766 AFIX 137 H15A 2 0.439157 1.144642 -0.063257 11.00000 -1.50000 H15B 2 0.479380 1.218548 0.007468 11.00000 -1.50000 H15C 2 0.389441 1.202894 0.006142 11.00000 -1.50000 AFIX 0 C13 1 0.221001 0.898145 -0.034125 11.00000 0.04191 0.04187 = 0.05719 -0.01207 -0.00774 0.00553 AFIX 137 H13A 2 0.227996 0.889255 -0.090137 11.00000 -1.50000 H13B 2 0.172191 0.940161 -0.023675 11.00000 -1.50000 H13C 2 0.222162 0.810540 -0.010061 11.00000 -1.50000 AFIX 0 C29 1 0.577702 0.880464 0.200401 11.00000 0.08470 0.03826 = 0.07221 0.02287 0.00917 0.01081 AFIX 137 H29A 2 0.536388 0.840901 0.170619 11.00000 -1.50000 H29B 2 0.590876 0.966357 0.178033 11.00000 -1.50000 H29C 2 0.561697 0.892447 0.254231 11.00000 -1.50000 AFIX 0 HKLF 4 REM appr2_0p89GPa_a.res in Pca2(1) REM wR2 = 0.0564, GooF = S = 0.975, Restrained GooF = 0.975 for all data REM R1 = 0.0382 for 6480 Fo > 4sig(Fo) and 0.0882 for all 10223 data REM 334 parameters refined using 1 restraints END WGHT 0.0153 0.0000 REM Highest difference peak 1.194, deepest hole -1.026, 1-sigma level 0.156 Q1 1 0.6668 0.0022 0.3824 11.00000 0.05 1.19 Q2 1 0.6664 0.0040 0.4640 11.00000 0.05 1.15 Q3 1 0.4098 0.6968 0.1157 11.00000 0.05 1.11 Q4 1 0.3428 0.7017 0.0274 11.00000 0.05 0.91 Q5 1 0.3405 0.6990 0.1218 11.00000 0.05 0.90 Q6 1 0.5990 0.0035 0.4685 11.00000 0.05 0.90 Q7 1 0.3827 0.7015 -0.2372 11.00000 0.05 0.84 Q8 1 0.4101 0.6884 0.0356 11.00000 0.05 0.82 ; _shelx_res_checksum 21913 _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 1.772 _oxdiff_exptl_absorpt_empirical_full_min 0.879 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 0.63307(2) -0.00523(2) 0.42169(3) 0.03228(9) Uani 1 1 d . . . . . Au1 Au 0.37649(2) 0.70423(2) 0.07688(3) 0.03222(9) Uani 1 1 d . . . . . P1 P 0.37690(10) 0.8990(5) 0.00452(17) 0.0268(9) Uani 1 1 d . . . . . P2 P 0.62773(11) -0.1938(5) 0.49759(18) 0.0277(9) Uani 1 1 d . . . . . C23 C 0.6346(4) 0.4171(12) 0.3041(8) 0.029(3) Uani 1 1 d . . . . . C21 C 0.6343(5) 0.1706(14) 0.3658(8) 0.039(3) Uani 1 1 d . . . . . C26 C 0.6368(5) 0.6706(9) 0.2327(6) 0.030(2) Uani 1 1 d . . . . . C22 C 0.6349(5) 0.2823(13) 0.3381(8) 0.034(3) Uani 1 1 d . . . . . O2 O 0.6427(4) 0.7946(8) 0.1979(5) 0.052(2) Uani 1 1 d . . . . . C1 C 0.3769(4) 0.5239(13) 0.1324(8) 0.036(3) Uani 1 1 d . . . . . C2 C 0.3780(4) 0.4126(13) 0.1576(8) 0.033(3) Uani 1 1 d . . . . . C27 C 0.5674(5) 0.6199(8) 0.2629(5) 0.031(2) Uani 1 1 d . . . . . H27 H 0.522022 0.669645 0.259802 0.037 Uiso 1 1 calc R U . . . C24 C 0.7036(4) 0.4716(7) 0.2755(5) 0.035(2) Uani 1 1 d . . . . . H24 H 0.749193 0.422703 0.279094 0.042 Uiso 1 1 calc R U . . . C28 C 0.5683(4) 0.4918(9) 0.2980(5) 0.0331(19) Uani 1 1 d . . . . . H28 H 0.522586 0.456354 0.317791 0.040 Uiso 1 1 calc R U . . . C25 C 0.7035(4) 0.5978(7) 0.2421(6) 0.036(2) Uani 1 1 d . . . . . H25 H 0.749925 0.635065 0.225446 0.043 Uiso 1 1 calc R U . . . C7 C 0.4486(5) 0.1134(8) 0.2691(6) 0.037(2) Uani 1 1 d . . . . . H7 H 0.491606 0.089277 0.298637 0.045 Uiso 1 1 calc R U . . . C8 C 0.4448(4) 0.2374(8) 0.2346(6) 0.036(2) Uani 1 1 d . . . . . H8 H 0.486552 0.295589 0.239298 0.044 Uiso 1 1 calc R U . . . C3 C 0.3797(5) 0.2799(13) 0.1921(7) 0.031(3) Uani 1 1 d . . . . . C10 C 0.4045(4) 0.8658(6) -0.0973(5) 0.032(2) Uani 1 1 d . . . . . H10A H 0.381735 0.934074 -0.131036 0.038 Uiso 1 1 calc R U . . . H10B H 0.460093 0.873107 -0.101913 0.038 Uiso 1 1 calc R U . . . C11 C 0.3793(4) 0.7260(9) -0.1265(7) 0.044(3) Uani 1 1 d . . . . . H11A H 0.392800 0.716138 -0.181186 0.067 Uiso 1 1 calc R U . . . H11B H 0.324466 0.716941 -0.120567 0.067 Uiso 1 1 calc R U . . . H11C H 0.404768 0.657691 -0.096026 0.067 Uiso 1 1 calc R U . . . C31 C 0.6618(5) -0.0355(8) 0.6290(6) 0.042(2) Uani 1 1 d . . . . . H31A H 0.677455 0.035866 0.594312 0.063 Uiso 1 1 calc R U . . . H31B H 0.689896 -0.029213 0.677732 0.063 Uiso 1 1 calc R U . . . H31C H 0.607539 -0.027914 0.639571 0.063 Uiso 1 1 calc R U . . . C30 C 0.6783(4) -0.1713(7) 0.5901(5) 0.036(2) Uani 1 1 d . . . . . H30A H 0.663440 -0.242885 0.626058 0.044 Uiso 1 1 calc R U . . . H30B H 0.733249 -0.179068 0.580708 0.044 Uiso 1 1 calc R U . . . O1 O 0.3989(4) -0.0988(9) 0.2979(5) 0.062(2) Uani 1 1 d . . . . . C4 C 0.3200(4) 0.1880(8) 0.1844(5) 0.036(2) Uani 1 1 d . . . . . H4 H 0.276087 0.212251 0.156180 0.043 Uiso 1 1 calc R U . . . C32 C 0.6682(4) -0.3459(6) 0.4552(5) 0.037(2) Uani 1 1 d . . . . . H32A H 0.645371 -0.360029 0.403610 0.045 Uiso 1 1 calc R U . . . H32B H 0.723125 -0.332475 0.447664 0.045 Uiso 1 1 calc R U . . . C12 C 0.2839(4) 0.9824(9) -0.0009(5) 0.037(2) Uani 1 1 d . . . . . H12A H 0.269228 1.010846 0.051866 0.044 Uiso 1 1 calc R U . . . H12B H 0.289182 1.062863 -0.033005 0.044 Uiso 1 1 calc R U . . . C14 C 0.4444(4) 1.0285(6) 0.0359(5) 0.0324(19) Uani 1 1 d . . . . . H14A H 0.436850 1.044932 0.091887 0.039 Uiso 1 1 calc R U . . . H14B H 0.496388 0.994497 0.029034 0.039 Uiso 1 1 calc R U . . . C9 C 0.3474(5) -0.2020(9) 0.2841(6) 0.055(3) Uani 1 1 d . . . . . H9A H 0.341050 -0.214106 0.228210 0.083 Uiso 1 1 calc R U . . . H9B H 0.298508 -0.180007 0.307437 0.083 Uiso 1 1 calc R U . . . H9C H 0.366641 -0.283857 0.307062 0.083 Uiso 1 1 calc R U . . . C35 C 0.4782(4) -0.2616(8) 0.4537(6) 0.044(2) Uani 1 1 d . . . . . H35A H 0.482297 -0.188749 0.416603 0.066 Uiso 1 1 calc R U . . . H35B H 0.425530 -0.270608 0.470385 0.066 Uiso 1 1 calc R U . . . H35C H 0.494701 -0.343846 0.429008 0.066 Uiso 1 1 calc R U . . . C34 C 0.5288(4) -0.2327(8) 0.5249(6) 0.038(2) Uani 1 1 d . . . . . H34A H 0.528530 -0.310534 0.559538 0.046 Uiso 1 1 calc R U . . . H34B H 0.507349 -0.157189 0.553926 0.046 Uiso 1 1 calc R U . . . C6 C 0.3887(5) 0.0245(11) 0.2600(7) 0.039(3) Uani 1 1 d . . . . . C5 C 0.3244(5) 0.0591(8) 0.2183(6) 0.038(2) Uani 1 1 d . . . . . H5 H 0.284113 -0.001877 0.212440 0.045 Uiso 1 1 calc R U . . . C33 C 0.6564(5) -0.4725(9) 0.5044(6) 0.055(3) Uani 1 1 d . . . . . H33A H 0.674687 -0.549399 0.475566 0.083 Uiso 1 1 calc R U . . . H33B H 0.602464 -0.483407 0.515635 0.083 Uiso 1 1 calc R U . . . H33C H 0.684443 -0.464566 0.553054 0.083 Uiso 1 1 calc R U . . . C15 C 0.4375(5) 1.1606(8) -0.0074(6) 0.049(3) Uani 1 1 d . . . . . H15A H 0.439157 1.144642 -0.063257 0.074 Uiso 1 1 calc R U . . . H15B H 0.479380 1.218548 0.007468 0.074 Uiso 1 1 calc R U . . . H15C H 0.389441 1.202894 0.006142 0.074 Uiso 1 1 calc R U . . . C13 C 0.2210(4) 0.8981(7) -0.0341(6) 0.047(2) Uani 1 1 d . . . . . H13A H 0.227996 0.889255 -0.090137 0.070 Uiso 1 1 calc R U . . . H13B H 0.172191 0.940161 -0.023675 0.070 Uiso 1 1 calc R U . . . H13C H 0.222162 0.810540 -0.010061 0.070 Uiso 1 1 calc R U . . . C29 C 0.5777(5) 0.8805(9) 0.2004(7) 0.065(3) Uani 1 1 d . . . . . H29A H 0.536388 0.840901 0.170619 0.098 Uiso 1 1 calc R U . . . H29B H 0.590876 0.966357 0.178033 0.098 Uiso 1 1 calc R U . . . H29C H 0.561697 0.892447 0.254231 0.098 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 0.03790(16) 0.02811(17) 0.0308(3) 0.0047(3) -0.00100(13) -0.00096(13) Au1 0.03579(16) 0.02977(18) 0.0311(3) 0.0055(3) 0.00171(14) 0.00017(12) P1 0.0290(16) 0.0254(19) 0.026(3) 0.0017(12) 0.0000(9) 0.0009(8) P2 0.0321(17) 0.0253(19) 0.026(3) -0.0006(12) -0.0001(9) -0.0001(8) C23 0.034(5) 0.024(5) 0.029(8) -0.005(5) 0.000(4) -0.003(3) C21 0.037(6) 0.038(7) 0.043(10) 0.010(6) -0.001(4) 0.002(3) C26 0.046(5) 0.022(4) 0.022(7) 0.000(4) -0.001(4) -0.007(3) C22 0.034(5) 0.040(7) 0.028(8) -0.006(6) 0.005(4) 0.001(4) O2 0.068(5) 0.035(4) 0.054(6) 0.017(4) 0.005(4) -0.006(4) C1 0.044(6) 0.035(7) 0.029(9) 0.000(6) 0.000(3) -0.001(3) C2 0.037(5) 0.030(6) 0.031(8) 0.005(5) 0.002(4) 0.003(3) C27 0.035(5) 0.032(4) 0.026(6) 0.002(4) -0.001(4) 0.003(3) C24 0.030(4) 0.034(4) 0.040(7) 0.000(4) 0.002(3) 0.001(3) C28 0.034(4) 0.029(3) 0.036(6) 0.000(5) 0.006(3) -0.009(4) C25 0.034(5) 0.034(4) 0.040(8) -0.002(4) 0.008(4) -0.010(3) C7 0.036(5) 0.042(5) 0.034(7) -0.006(4) -0.011(4) 0.009(4) C8 0.035(5) 0.038(5) 0.036(7) -0.008(4) -0.003(4) -0.006(3) C3 0.042(6) 0.034(6) 0.017(8) 0.004(5) 0.007(4) 0.004(4) C10 0.042(5) 0.026(3) 0.027(7) 0.004(3) -0.005(3) -0.001(3) C11 0.048(5) 0.038(5) 0.048(7) -0.016(4) 0.004(4) -0.008(4) C31 0.048(5) 0.039(5) 0.039(7) -0.012(4) -0.008(4) 0.005(4) C30 0.043(5) 0.038(4) 0.028(7) 0.000(4) -0.004(4) -0.001(3) O1 0.088(5) 0.043(4) 0.054(6) 0.022(4) -0.028(5) -0.016(5) C4 0.027(4) 0.045(5) 0.035(6) 0.002(4) -0.005(3) 0.003(4) C32 0.042(5) 0.030(3) 0.040(7) -0.008(4) 0.002(4) 0.004(3) C12 0.025(4) 0.035(4) 0.049(7) -0.005(4) 0.000(3) 0.002(4) C14 0.027(4) 0.035(4) 0.034(6) -0.005(4) 0.000(3) -0.002(3) C9 0.067(6) 0.042(5) 0.057(9) 0.006(5) 0.014(5) -0.013(4) C35 0.040(5) 0.047(5) 0.043(8) 0.002(4) -0.004(4) -0.006(4) C34 0.045(5) 0.044(5) 0.027(7) 0.002(4) 0.008(4) 0.002(4) C6 0.033(5) 0.037(6) 0.046(9) 0.002(5) -0.001(4) 0.003(4) C5 0.046(6) 0.036(4) 0.030(7) -0.004(4) 0.006(4) -0.018(4) C33 0.092(7) 0.038(5) 0.036(8) -0.003(4) -0.011(5) 0.010(5) C15 0.034(5) 0.038(5) 0.076(9) 0.009(4) -0.001(4) -0.008(3) C13 0.042(5) 0.042(4) 0.057(8) -0.012(5) -0.008(4) 0.006(4) C29 0.085(8) 0.038(5) 0.072(10) 0.023(5) 0.009(6) 0.011(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 173.8(4) . . ? C1 Au1 P1 175.3(4) . . ? C10 P1 Au1 110.8(3) . . ? C12 P1 Au1 114.2(3) . . ? C12 P1 C10 105.6(4) . . ? C12 P1 C14 105.3(4) . . ? C14 P1 Au1 116.2(3) . . ? C14 P1 C10 103.6(4) . . ? C30 P2 Au2 111.6(3) . . ? C30 P2 C32 104.9(4) . . ? C30 P2 C34 105.3(4) . . ? C32 P2 Au2 116.5(3) . . ? C32 P2 C34 106.8(4) . . ? C34 P2 Au2 110.9(3) . . ? C24 C23 C22 119.3(8) . . ? C28 C23 C22 121.9(8) . . ? C28 C23 C24 118.8(10) . . ? C22 C21 Au2 174.4(13) . . ? O2 C26 C27 123.0(8) . . ? O2 C26 C25 117.3(8) . . ? C25 C26 C27 119.5(9) . . ? C21 C22 C23 179.2(12) . . ? C26 O2 C29 118.0(7) . . ? C2 C1 Au1 173.4(13) . . ? C1 C2 C3 177.3(15) . . ? C26 C27 H27 121.0 . . ? C26 C27 C28 118.0(7) . . ? C28 C27 H27 121.0 . . ? C23 C24 H24 120.2 . . ? C25 C24 C23 119.6(8) . . ? C25 C24 H24 120.2 . . ? C23 C28 C27 122.1(8) . . ? C23 C28 H28 119.0 . . ? C27 C28 H28 119.0 . . ? C26 C25 C24 121.9(8) . . ? C26 C25 H25 119.1 . . ? C24 C25 H25 119.1 . . ? C8 C7 H7 120.2 . . ? C8 C7 C6 119.7(8) . . ? C6 C7 H7 120.2 . . ? C7 C8 H8 119.0 . . ? C7 C8 C3 122.0(8) . . ? C3 C8 H8 119.0 . . ? C8 C3 C2 119.9(9) . . ? C4 C3 C2 123.2(9) . . ? C4 C3 C8 116.9(10) . . ? P1 C10 H10A 108.9 . . ? P1 C10 H10B 108.9 . . ? H10A C10 H10B 107.8 . . ? C11 C10 P1 113.2(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 113.1(6) . . ? C31 C30 H30A 109.0 . . ? C31 C30 H30B 109.0 . . ? H30A C30 H30B 107.8 . . ? C9 O1 C6 119.5(8) . . ? C3 C4 H4 119.4 . . ? C3 C4 C5 121.3(8) . . ? C5 C4 H4 119.4 . . ? P2 C32 H32A 108.6 . . ? P2 C32 H32B 108.6 . . ? H32A C32 H32B 107.6 . . ? C33 C32 P2 114.8(6) . . ? C33 C32 H32A 108.6 . . ? C33 C32 H32B 108.6 . . ? P1 C12 H12A 108.6 . . ? P1 C12 H12B 108.6 . . ? H12A C12 H12B 107.6 . . ? C13 C12 P1 114.5(6) . . ? C13 C12 H12A 108.6 . . ? C13 C12 H12B 108.6 . . ? P1 C14 H14A 108.5 . . ? P1 C14 H14B 108.5 . . ? H14A C14 H14B 107.5 . . ? C15 C14 P1 114.9(6) . . ? C15 C14 H14A 108.5 . . ? C15 C14 H14B 108.5 . . ? 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 109.1 . . ? P2 C34 H34B 109.1 . . ? C35 C34 P2 112.6(6) . . ? C35 C34 H34A 109.1 . . ? C35 C34 H34B 109.1 . . ? H34A C34 H34B 107.8 . . ? C7 C6 O1 114.6(8) . . ? C5 C6 C7 121.1(10) . . ? C5 C6 O1 124.3(9) . . ? C4 C5 H5 120.5 . . ? C6 C5 C4 119.1(7) . . ? C6 C5 H5 120.5 . . ? 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 2.271(4) . ? Au2 C21 1.985(13) . ? Au1 P1 2.288(5) . ? Au1 C1 2.021(13) . ? P1 C10 1.819(8) . ? P1 C12 1.815(7) . ? P1 C14 1.817(8) . ? P2 C30 1.808(8) . ? P2 C32 1.812(8) . ? P2 C34 1.818(8) . ? C23 C22 1.455(19) . ? C23 C24 1.399(11) . ? C23 C28 1.371(11) . ? C21 C22 1.203(18) . ? C26 O2 1.368(12) . ? C26 C27 1.401(12) . ? C26 C25 1.373(11) . ? O2 C29 1.414(11) . ? C1 C2 1.184(18) . ? C2 C3 1.440(18) . ? C27 H27 0.9300 . ? C27 C28 1.403(12) . ? C24 H24 0.9300 . ? C24 C25 1.374(10) . ? C28 H28 0.9300 . ? C25 H25 0.9300 . ? C7 H7 0.9300 . ? C7 C8 1.363(12) . ? C7 C6 1.371(12) . ? C8 H8 0.9300 . ? C8 C3 1.402(12) . ? C3 C4 1.386(13) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C10 C11 1.536(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 1.527(10) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? O1 C9 1.380(11) . ? O1 C6 1.393(13) . ? C4 H4 0.9300 . ? C4 C5 1.404(11) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C32 C33 1.520(11) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C13 1.486(10) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.507(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 1.519(10) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C6 C5 1.363(13) . ? 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 43.6(7) . . . . ? Au2 P2 C32 C33 -174.2(5) . . . . ? Au2 P2 C34 C35 61.9(6) . . . . ? Au1 P1 C10 C11 31.7(7) . . . . ? Au1 P1 C12 C13 -57.6(7) . . . . ? Au1 P1 C14 C15 -173.9(5) . . . . ? C23 C24 C25 C26 -2.9(14) . . . . ? C26 C27 C28 C23 0.7(13) . . . . ? C22 C23 C24 C25 178.9(10) . . . . ? C22 C23 C28 C27 -177.8(10) . . . . ? O2 C26 C27 C28 -179.4(9) . . . . ? O2 C26 C25 C24 -179.2(9) . . . . ? C2 C3 C4 C5 179.3(10) . . . . ? C27 C26 O2 C29 7.0(15) . . . . ? C27 C26 C25 C24 4.7(15) . . . . ? C24 C23 C28 C27 1.0(15) . . . . ? C28 C23 C24 C25 0.0(15) . . . . ? C25 C26 O2 C29 -169.0(9) . . . . ? C25 C26 C27 C28 -3.6(14) . . . . ? C7 C8 C3 C2 179.2(10) . . . . ? C7 C8 C3 C4 -2.2(15) . . . . ? C7 C6 C5 C4 0.0(16) . . . . ? C8 C7 C6 O1 -179.9(9) . . . . ? C8 C7 C6 C5 -1.4(16) . . . . ? C8 C3 C4 C5 0.6(14) . . . . ? C3 C4 C5 C6 0.4(14) . . . . ? C10 P1 C12 C13 64.4(8) . . . . ? C10 P1 C14 C15 64.3(7) . . . . ? C30 P2 C32 C33 61.8(7) . . . . ? C30 P2 C34 C35 -177.3(5) . . . . ? O1 C6 C5 C4 178.3(10) . . . . ? C32 P2 C30 C31 170.7(6) . . . . ? C32 P2 C34 C35 -66.1(6) . . . . ? C12 P1 C10 C11 -92.4(7) . . . . ? C12 P1 C14 C15 -46.4(7) . . . . ? C14 P1 C10 C11 157.1(6) . . . . ? C14 P1 C12 C13 173.6(7) . . . . ? C9 O1 C6 C7 -171.4(9) . . . . ? C9 O1 C6 C5 10.2(17) . . . . ? C34 P2 C30 C31 -76.8(7) . . . . ? C34 P2 C32 C33 -49.6(8) . . . . ? C6 C7 C8 C3 2.6(15) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.543(18) 2 0.457(18)