#------------------------------------------------------------------------------ #$Date: 2020-08-20 04:45:48 +0300 (Thu, 20 Aug 2020) $ #$Revision: 255464 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705202.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_7705202 loop_ _publ_author_name 'Siewert, Jan-Erik' 'Schumann, Andr\'e' 'Fischer, Malte' 'Schmidt, Christoph' 'Taeufer, Tobias' 'Hering-Junghans, Christian' _publ_section_title ; Terphenyl(bisamino)phosphines: Electron-rich Ligands for Gold-Catalysis ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT02435J _journal_year 2020 _chemical_formula_moiety 'C30 H40 N3 P Au, B F4' _chemical_formula_sum 'C30 H40 Au B F4 N3 P' _chemical_formula_weight 757.39 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2020-07-07 deposited with the CCDC. 2020-08-18 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 103.053(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.5138(14) _cell_length_b 11.3336(9) _cell_length_c 15.8180(13) _cell_measurement_reflns_used 9113 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 31.03 _cell_measurement_theta_min 2.23 _cell_volume 3058.7(4) _computing_cell_refinement 'Bruker Apex v7.51A' _computing_data_collection 'Bruker Apex v7.51A' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'ORTEP-3v2.01 (Farrugia, 1997)' _computing_publication_material 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'Bruker SHELXTL' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker D8 Quest diffractometer' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0612 _diffrn_reflns_av_unetI/netI 0.0314 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 149131 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 32.500 _diffrn_reflns_theta_min 2.231 _diffrn_source 'microfocus sealed tube' _exptl_absorpt_coefficient_mu 4.911 _exptl_absorpt_correction_T_max 0.7471 _exptl_absorpt_correction_T_min 0.5931 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS-2016/2 _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.645 _exptl_crystal_description block _exptl_crystal_F_000 1504 _exptl_crystal_size_max 0.210 _exptl_crystal_size_mid 0.170 _exptl_crystal_size_min 0.150 _refine_diff_density_max 1.026 _refine_diff_density_min -0.785 _refine_diff_density_rms 0.104 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 415 _refine_ls_number_reflns 11078 _refine_ls_number_restraints 51 _refine_ls_restrained_S_all 1.061 _refine_ls_R_factor_all 0.0500 _refine_ls_R_factor_gt 0.0250 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0159P)^2^+2.4321P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0435 _refine_ls_wR_factor_ref 0.0502 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8235 _reflns_number_total 11078 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02435j2.cif _cod_data_source_block av_js_k_2_b_TerPNMe22Au_NCMe_BF4_cmp4a _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7705202 _shelx_shelxl_version_number 2014/7 _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_min 0.425 _shelx_estimated_absorpt_t_max 0.526 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL av_js_k_2_b in P2(1)/c CELL 0.71073 17.5138 11.3336 15.8180 90.000 103.053 90.000 ZERR 4.00 0.0014 0.0009 0.0013 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H AU B F N P UNIT 120 160 4 4 16 12 4 MERG 2 OMIT -3.00 65.00 SUMP 1.0 0.0 1.0 2 1.0 3 1.0 4 SIMU 0.007 0.014 2.5 B1b > F4b DELU 0.007 B1b > F4b SIMU 0.007 0.014 2.5 B1c > F4c DELU 0.007 B1c > F4c FMAP 2 PLAN 20 SIZE 0.150 0.170 0.210 ACTA BOND $H CONF LIST 4 L.S. 12 TEMP -100.14 WGHT 0.015900 2.432100 FVAR 0.24210 0.83147 0.10028 0.06826 MOLE 1 AU1 3 0.189050 0.627643 0.457398 11.00000 0.02230 0.02544 = 0.01786 -0.00248 -0.00345 -0.00263 P1 7 0.295420 0.636496 0.566504 11.00000 0.01888 0.01753 = 0.01423 -0.00183 0.00009 -0.00135 N1 6 0.371259 0.596329 0.526495 11.00000 0.02294 0.02902 = 0.01795 -0.00526 0.00196 0.00276 N2 6 0.289251 0.546157 0.646966 11.00000 0.02571 0.01820 = 0.01738 0.00112 0.00002 -0.00248 N3 6 0.098046 0.608434 0.351819 11.00000 0.02653 0.03440 = 0.02446 -0.00267 -0.00281 -0.00506 C1 1 0.308944 0.779360 0.622712 11.00000 0.02354 0.01580 = 0.01219 0.00027 0.00041 -0.00118 C2 1 0.241675 0.827486 0.645854 11.00000 0.02487 0.01871 = 0.01592 0.00116 0.00162 -0.00053 C3 1 0.248763 0.929415 0.695894 11.00000 0.03109 0.02260 = 0.02439 -0.00392 0.00661 0.00233 AFIX 43 H3 2 0.203973 0.960180 0.712750 11.00000 -1.20000 AFIX 0 C4 1 0.319723 0.986622 0.721476 11.00000 0.03729 0.02003 = 0.02476 -0.00667 0.00312 -0.00254 AFIX 43 H4 2 0.324224 1.054814 0.757187 11.00000 -1.20000 AFIX 0 C5 1 0.383929 0.943907 0.694740 11.00000 0.02834 0.01999 = 0.02579 -0.00235 0.00144 -0.00534 AFIX 43 H5 2 0.432212 0.985287 0.710791 11.00000 -1.20000 AFIX 0 C6 1 0.380370 0.841410 0.644637 11.00000 0.02325 0.01708 = 0.01552 0.00136 -0.00106 -0.00010 C7 1 0.159377 0.784502 0.610172 11.00000 0.02293 0.02198 = 0.02161 -0.00306 0.00328 0.00016 C8 1 0.117724 0.837472 0.532620 11.00000 0.02459 0.02947 = 0.02490 0.00104 0.00366 0.00133 C9 1 0.041340 0.800879 0.497166 11.00000 0.02659 0.04495 = 0.02626 -0.00087 -0.00048 0.00237 AFIX 43 H9 2 0.013255 0.836568 0.445027 11.00000 -1.20000 AFIX 0 C10 1 0.005157 0.714249 0.535507 11.00000 0.02820 0.04616 = 0.04017 -0.00724 0.00314 -0.00795 C11 1 0.045650 0.667946 0.613811 11.00000 0.03226 0.03904 = 0.03948 -0.00214 0.01118 -0.01081 AFIX 43 H11 2 0.020586 0.610593 0.642004 11.00000 -1.20000 AFIX 0 C12 1 0.121759 0.702355 0.652754 11.00000 0.02767 0.02749 = 0.02665 -0.00242 0.00874 -0.00134 C13 1 0.153922 0.934107 0.489070 11.00000 0.03611 0.04016 = 0.03213 0.01353 -0.00011 0.00181 AFIX 137 H13A 2 0.202944 0.905634 0.476300 11.00000 -1.50000 H13B 2 0.164813 1.002626 0.527712 11.00000 -1.50000 H13C 2 0.117538 0.956871 0.434891 11.00000 -1.50000 AFIX 0 C14 1 -0.076918 0.673529 0.494894 11.00000 0.03519 0.08026 = 0.06215 -0.00439 -0.00450 -0.02237 AFIX 137 H14A 2 -0.102439 0.731377 0.451597 11.00000 -1.50000 H14B 2 -0.106903 0.665792 0.539948 11.00000 -1.50000 H14C 2 -0.074741 0.596960 0.466749 11.00000 -1.50000 AFIX 0 C15 1 0.158640 0.652927 0.740549 11.00000 0.03712 0.03148 = 0.03131 0.00477 0.01209 -0.00246 AFIX 137 H15A 2 0.168460 0.568413 0.735297 11.00000 -1.50000 H15B 2 0.123212 0.664552 0.779739 11.00000 -1.50000 H15C 2 0.208320 0.693554 0.763913 11.00000 -1.50000 AFIX 0 C16 1 0.453808 0.815800 0.614048 11.00000 0.02189 0.01719 = 0.01968 -0.00222 -0.00028 -0.00394 C17 1 0.523118 0.782389 0.672762 11.00000 0.02668 0.01789 = 0.02036 -0.00316 -0.00045 -0.00270 C18 1 0.592683 0.773780 0.644772 11.00000 0.02319 0.02198 = 0.03064 -0.00398 -0.00172 -0.00120 AFIX 43 H18 2 0.639407 0.751703 0.685039 11.00000 -1.20000 AFIX 0 C19 1 0.595360 0.796739 0.559273 11.00000 0.03061 0.02737 = 0.03567 -0.00770 0.01048 -0.00456 C20 1 0.526893 0.830320 0.502461 11.00000 0.03505 0.03350 = 0.02328 -0.00294 0.00820 -0.00839 AFIX 43 H20 2 0.527948 0.845642 0.443690 11.00000 -1.20000 AFIX 0 C21 1 0.456147 0.842602 0.528168 11.00000 0.02727 0.02454 = 0.01992 -0.00018 -0.00065 -0.00612 C22 1 0.523835 0.755231 0.766717 11.00000 0.03138 0.02868 = 0.02228 0.00124 -0.00297 0.00135 AFIX 137 H22A 2 0.483107 0.696929 0.769319 11.00000 -1.50000 H22B 2 0.513677 0.827712 0.796136 11.00000 -1.50000 H22C 2 0.575186 0.723485 0.795474 11.00000 -1.50000 AFIX 0 C23 1 0.671793 0.787687 0.530290 11.00000 0.03651 0.05238 = 0.05326 -0.00674 0.02015 0.00097 AFIX 137 H23A 2 0.663112 0.809441 0.468893 11.00000 -1.50000 H23B 2 0.691367 0.706499 0.538141 11.00000 -1.50000 H23C 2 0.710399 0.841259 0.565066 11.00000 -1.50000 AFIX 0 C24 1 0.384891 0.887966 0.464732 11.00000 0.03252 0.03888 = 0.02212 0.00862 -0.00214 -0.00559 AFIX 137 H24A 2 0.400573 0.920940 0.413936 11.00000 -1.50000 H24B 2 0.359756 0.949511 0.492490 11.00000 -1.50000 H24C 2 0.347923 0.822999 0.446446 11.00000 -1.50000 AFIX 0 C25 1 0.441279 0.543568 0.580157 11.00000 0.02601 0.02764 = 0.02790 -0.00441 0.00323 0.00496 AFIX 137 H25A 2 0.441740 0.458766 0.568176 11.00000 -1.50000 H25B 2 0.441464 0.555923 0.641522 11.00000 -1.50000 H25C 2 0.487853 0.580433 0.566961 11.00000 -1.50000 AFIX 0 C26 1 0.368202 0.585551 0.434258 11.00000 0.03522 0.04067 = 0.02120 -0.00454 0.00895 0.00260 AFIX 137 H26A 2 0.317900 0.615805 0.401066 11.00000 -1.50000 H26B 2 0.373598 0.502381 0.419690 11.00000 -1.50000 H26C 2 0.411045 0.631198 0.419806 11.00000 -1.50000 AFIX 0 C27 1 0.263388 0.425548 0.624291 11.00000 0.04128 0.02005 = 0.03756 0.00089 0.00296 -0.00766 AFIX 137 H27A 2 0.232740 0.423384 0.564251 11.00000 -1.50000 H27B 2 0.230847 0.398251 0.663313 11.00000 -1.50000 H27C 2 0.309205 0.374001 0.630080 11.00000 -1.50000 AFIX 0 C28 1 0.334123 0.556346 0.736028 11.00000 0.03184 0.02963 = 0.01950 0.00477 -0.00115 -0.00006 AFIX 137 H28A 2 0.382717 0.510803 0.743046 11.00000 -1.50000 H28B 2 0.303089 0.525653 0.775537 11.00000 -1.50000 H28C 2 0.346795 0.639447 0.749510 11.00000 -1.50000 AFIX 0 C29 1 0.055548 0.587539 0.288559 11.00000 0.02374 0.02642 = 0.02804 -0.00200 0.00240 -0.00234 C30 1 0.002395 0.558445 0.207013 11.00000 0.03029 0.04008 = 0.02551 -0.00168 -0.00719 -0.00752 AFIX 137 H30A 2 0.017565 0.601980 0.159839 11.00000 -1.50000 H30B 2 -0.051169 0.580159 0.209697 11.00000 -1.50000 H30C 2 0.004816 0.473506 0.196315 11.00000 -1.50000 AFIX 0 MOLE 2 PART 1 SAME 0.01 B1b > F4b B1A 4 0.155586 0.285460 0.264604 21.00000 0.06004 0.03098 = 0.08718 -0.00315 0.03425 0.00735 F1A 5 0.181829 0.367655 0.328206 21.00000 0.15060 0.04696 = 0.08412 -0.01580 0.03793 0.00845 F2A 5 0.194660 0.303594 0.199191 21.00000 0.12339 0.04944 = 0.12219 -0.03004 0.08313 -0.02898 F3A 5 0.170920 0.171437 0.296297 21.00000 0.06315 0.04119 = 0.09083 0.00995 -0.00479 0.00166 F4A 5 0.075886 0.298036 0.232059 21.00000 0.06530 0.08588 = 0.11471 0.03709 0.01642 0.02724 PART 2 SAME 0.01 B1c > F4c B1B 4 0.152565 0.293456 0.264149 31.00000 0.03701 F1B 5 0.144521 0.334410 0.181229 31.00000 0.04916 F2B 5 0.083518 0.314532 0.289267 31.00000 0.04839 F3B 5 0.164076 0.172466 0.270313 31.00000 0.01857 F4B 5 0.212274 0.352809 0.319631 31.00000 0.03551 PART 3 B1C 4 0.147977 0.278393 0.264653 41.00000 0.06991 F1C 5 0.224096 0.303950 0.263404 41.00000 0.06182 F2C 5 0.099995 0.347880 0.203524 41.00000 0.07009 F3C 5 0.132372 0.161316 0.241665 41.00000 0.06460 F4C 5 0.134412 0.302057 0.345502 41.00000 0.07499 HKLF 4 REM av_js_k_2_b in P2(1)/c REM R1 = 0.0250 for 8235 Fo > 4sig(Fo) and 0.0500 for all 11078 data REM 415 parameters refined using 51 restraints END WGHT 0.0159 2.4322 REM Highest difference peak 1.026, deepest hole -0.785, 1-sigma level 0.104 Q1 1 0.1899 1.1179 0.4585 11.00000 0.05 1.03 Q2 1 0.1514 0.6573 0.4636 11.00000 0.05 0.71 Q3 1 0.4308 0.6223 0.6327 11.00000 0.05 0.69 Q4 1 0.3447 0.6242 0.5480 11.00000 0.05 0.55 Q5 1 0.2201 0.2690 0.2488 11.00000 0.05 0.54 Q6 1 0.1607 0.1895 0.3504 11.00000 0.05 0.53 Q7 1 0.3414 0.8230 0.6229 11.00000 0.05 0.49 Q8 1 0.2108 0.6607 0.4598 11.00000 0.05 0.49 Q9 1 0.1334 0.7448 0.6240 11.00000 0.05 0.48 Q10 1 0.2123 0.3098 0.1849 11.00000 0.05 0.46 Q11 1 0.2202 0.7020 0.5028 11.00000 0.05 0.46 Q12 1 0.1732 0.6790 0.4956 11.00000 0.05 0.45 Q13 1 0.2853 0.9441 0.7249 11.00000 0.05 0.43 Q14 1 0.1898 0.1769 0.2970 11.00000 0.05 0.43 Q15 1 0.2056 0.5360 0.4745 11.00000 0.05 0.42 Q16 1 0.1668 0.4823 0.3886 11.00000 0.05 0.42 Q17 1 0.1705 0.3320 0.3743 11.00000 0.05 0.42 Q18 1 0.1018 0.4234 0.3205 11.00000 0.05 0.41 Q19 1 -0.0238 0.6189 0.2862 11.00000 0.05 0.41 Q20 1 0.1988 0.7970 0.6265 11.00000 0.05 0.41 ; _shelx_res_checksum 73821 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 Au1 Au 0.18905(2) 0.62764(2) 0.45740(2) 0.02313(3) Uani 1 1 d . . . . . P1 P 0.29542(3) 0.63650(5) 0.56650(3) 0.01746(10) Uani 1 1 d . . . . . N1 N 0.37126(10) 0.59633(17) 0.52650(11) 0.0237(4) Uani 1 1 d . . . . . N2 N 0.28925(10) 0.54616(15) 0.64697(11) 0.0212(4) Uani 1 1 d . . . . . N3 N 0.09805(11) 0.60843(18) 0.35182(12) 0.0298(4) Uani 1 1 d . . . . . C1 C 0.30894(12) 0.77936(17) 0.62271(12) 0.0178(4) Uani 1 1 d . . . . . C2 C 0.24167(13) 0.82749(19) 0.64585(13) 0.0203(4) Uani 1 1 d . . . . . C3 C 0.24876(14) 0.9294(2) 0.69589(14) 0.0260(5) Uani 1 1 d . . . . . H3 H 0.2040 0.9602 0.7128 0.031 Uiso 1 1 calc R U . . . C4 C 0.31972(14) 0.9866(2) 0.72148(15) 0.0280(5) Uani 1 1 d . . . . . H4 H 0.3242 1.0548 0.7572 0.034 Uiso 1 1 calc R U . . . C5 C 0.38393(13) 0.94391(19) 0.69474(14) 0.0254(5) Uani 1 1 d . . . . . H5 H 0.4322 0.9853 0.7108 0.031 Uiso 1 1 calc R U . . . C6 C 0.38037(12) 0.84141(18) 0.64464(13) 0.0195(4) Uani 1 1 d . . . . . C7 C 0.15938(12) 0.78450(19) 0.61017(14) 0.0225(4) Uani 1 1 d . . . . . C8 C 0.11772(13) 0.8375(2) 0.53262(15) 0.0266(5) Uani 1 1 d . . . . . C9 C 0.04134(14) 0.8009(2) 0.49717(16) 0.0336(6) Uani 1 1 d . . . . . H9 H 0.0133 0.8366 0.4450 0.040 Uiso 1 1 calc R U . . . C10 C 0.00516(15) 0.7142(3) 0.53551(18) 0.0389(6) Uani 1 1 d . . . . . C11 C 0.04565(15) 0.6679(2) 0.61381(18) 0.0364(6) Uani 1 1 d . . . . . H11 H 0.0206 0.6106 0.6420 0.044 Uiso 1 1 calc R U . . . C12 C 0.12176(13) 0.7024(2) 0.65275(15) 0.0269(5) Uani 1 1 d . . . . . C13 C 0.15392(15) 0.9341(2) 0.48907(17) 0.0374(6) Uani 1 1 d . . . . . H13A H 0.2029 0.9056 0.4763 0.056 Uiso 1 1 calc R U . . . H13B H 0.1648 1.0026 0.5277 0.056 Uiso 1 1 calc R U . . . H13C H 0.1175 0.9569 0.4349 0.056 Uiso 1 1 calc R U . . . C14 C -0.07692(17) 0.6735(3) 0.4949(2) 0.0617(9) Uani 1 1 d . . . . . H14A H -0.1024 0.7314 0.4516 0.092 Uiso 1 1 calc R U . . . H14B H -0.1069 0.6658 0.5399 0.092 Uiso 1 1 calc R U . . . H14C H -0.0747 0.5970 0.4667 0.092 Uiso 1 1 calc R U . . . C15 C 0.15864(15) 0.6529(2) 0.74055(16) 0.0326(5) Uani 1 1 d . . . . . H15A H 0.1685 0.5684 0.7353 0.049 Uiso 1 1 calc R U . . . H15B H 0.1232 0.6646 0.7797 0.049 Uiso 1 1 calc R U . . . H15C H 0.2083 0.6936 0.7639 0.049 Uiso 1 1 calc R U . . . C16 C 0.45381(12) 0.81580(18) 0.61405(13) 0.0204(4) Uani 1 1 d . . . . . C17 C 0.52312(13) 0.78239(19) 0.67276(14) 0.0226(4) Uani 1 1 d . . . . . C18 C 0.59268(13) 0.7738(2) 0.64477(15) 0.0265(5) Uani 1 1 d . . . . . H18 H 0.6394 0.7517 0.6850 0.032 Uiso 1 1 calc R U . . . C19 C 0.59536(14) 0.7967(2) 0.55927(16) 0.0307(5) Uani 1 1 d . . . . . C20 C 0.52689(14) 0.8303(2) 0.50246(15) 0.0304(5) Uani 1 1 d . . . . . H20 H 0.5279 0.8456 0.4437 0.036 Uiso 1 1 calc R U . . . C21 C 0.45615(13) 0.8426(2) 0.52817(14) 0.0249(5) Uani 1 1 d . . . . . C22 C 0.52384(14) 0.7552(2) 0.76672(14) 0.0289(5) Uani 1 1 d . . . . . H22A H 0.4831 0.6969 0.7693 0.043 Uiso 1 1 calc R U . . . H22B H 0.5137 0.8277 0.7961 0.043 Uiso 1 1 calc R U . . . H22C H 0.5752 0.7235 0.7955 0.043 Uiso 1 1 calc R U . . . C23 C 0.67179(16) 0.7877(3) 0.5303(2) 0.0458(7) Uani 1 1 d . . . . . H23A H 0.6631 0.8094 0.4689 0.069 Uiso 1 1 calc R U . . . H23B H 0.6914 0.7065 0.5381 0.069 Uiso 1 1 calc R U . . . H23C H 0.7104 0.8413 0.5651 0.069 Uiso 1 1 calc R U . . . C24 C 0.38489(14) 0.8880(2) 0.46473(15) 0.0325(5) Uani 1 1 d . . . . . H24A H 0.4006 0.9209 0.4139 0.049 Uiso 1 1 calc R U . . . H24B H 0.3598 0.9495 0.4925 0.049 Uiso 1 1 calc R U . . . H24C H 0.3479 0.8230 0.4464 0.049 Uiso 1 1 calc R U . . . C25 C 0.44128(13) 0.5436(2) 0.58016(15) 0.0276(5) Uani 1 1 d . . . . . H25A H 0.4417 0.4588 0.5682 0.041 Uiso 1 1 calc R U . . . H25B H 0.4415 0.5559 0.6415 0.041 Uiso 1 1 calc R U . . . H25C H 0.4879 0.5804 0.5670 0.041 Uiso 1 1 calc R U . . . C26 C 0.36820(15) 0.5856(2) 0.43426(15) 0.0320(5) Uani 1 1 d . . . . . H26A H 0.3179 0.6158 0.4011 0.048 Uiso 1 1 calc R U . . . H26B H 0.3736 0.5024 0.4197 0.048 Uiso 1 1 calc R U . . . H26C H 0.4110 0.6312 0.4198 0.048 Uiso 1 1 calc R U . . . C27 C 0.26339(15) 0.4255(2) 0.62429(17) 0.0339(6) Uani 1 1 d . . . . . H27A H 0.2327 0.4234 0.5643 0.051 Uiso 1 1 calc R U . . . H27B H 0.2308 0.3983 0.6633 0.051 Uiso 1 1 calc R U . . . H27C H 0.3092 0.3740 0.6301 0.051 Uiso 1 1 calc R U . . . C28 C 0.33412(14) 0.5563(2) 0.73603(14) 0.0281(5) Uani 1 1 d . . . . . H28A H 0.3827 0.5108 0.7430 0.042 Uiso 1 1 calc R U . . . H28B H 0.3031 0.5257 0.7755 0.042 Uiso 1 1 calc R U . . . H28C H 0.3468 0.6394 0.7495 0.042 Uiso 1 1 calc R U . . . C29 C 0.05555(13) 0.5875(2) 0.28856(15) 0.0266(5) Uani 1 1 d . . . . . C30 C 0.00240(14) 0.5584(2) 0.20701(15) 0.0341(6) Uani 1 1 d . . . . . H30A H 0.0176 0.6020 0.1598 0.051 Uiso 1 1 calc R U . . . H30B H -0.0512 0.5802 0.2097 0.051 Uiso 1 1 calc R U . . . H30C H 0.0048 0.4735 0.1963 0.051 Uiso 1 1 calc R U . . . B1A B 0.1556(4) 0.2855(4) 0.2646(5) 0.0566(18) Uani 0.831(3) 1 d D . P A 1 F1A F 0.1818(3) 0.3677(3) 0.3282(2) 0.0921(12) Uani 0.831(3) 1 d D . P A 1 F2A F 0.1947(2) 0.3036(2) 0.1992(2) 0.0895(11) Uani 0.831(3) 1 d D . P A 1 F3A F 0.1709(2) 0.1714(2) 0.2963(2) 0.0686(11) Uani 0.831(3) 1 d D . P A 1 F4A F 0.07589(16) 0.2980(3) 0.2321(3) 0.0893(10) Uani 0.831(3) 1 d D . P A 1 B1B B 0.1526(11) 0.2935(14) 0.2641(12) 0.037(7) Uiso 0.100(3) 1 d D U P B 2 F1B F 0.1445(12) 0.3344(16) 0.1812(9) 0.049(4) Uiso 0.100(3) 1 d D U P B 2 F2B F 0.0835(9) 0.3145(16) 0.2893(13) 0.048(4) Uiso 0.100(3) 1 d D U P B 2 F3B F 0.1641(13) 0.1725(13) 0.2703(12) 0.019(3) Uiso 0.100(3) 1 d D U P B 2 F4B F 0.2123(9) 0.3528(17) 0.3196(11) 0.036(4) Uiso 0.100(3) 1 d D U P B 2 B1C B 0.1480(13) 0.2784(18) 0.2647(15) 0.070(9) Uiso 0.068(3) 1 d D U P C 3 F1C F 0.2241(13) 0.304(2) 0.263(2) 0.062(7) Uiso 0.068(3) 1 d D U P C 3 F2C F 0.1000(17) 0.348(2) 0.2035(18) 0.070(7) Uiso 0.068(3) 1 d D U P C 3 F3C F 0.1324(17) 0.1613(18) 0.2417(19) 0.065(7) Uiso 0.068(3) 1 d D U P C 3 F4C F 0.1344(18) 0.302(3) 0.3455(15) 0.075(7) Uiso 0.068(3) 1 d D U P C 3 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 Au1 0.02230(4) 0.02544(4) 0.01786(4) -0.00248(4) -0.00345(3) -0.00263(4) P1 0.0189(2) 0.0175(2) 0.0142(2) -0.0018(2) 0.00009(17) -0.0014(2) N1 0.0229(9) 0.0290(10) 0.0179(8) -0.0053(7) 0.0020(7) 0.0028(7) N2 0.0257(9) 0.0182(8) 0.0174(8) 0.0011(7) 0.0000(7) -0.0025(7) N3 0.0265(9) 0.0344(12) 0.0245(9) -0.0027(8) -0.0028(8) -0.0051(8) C1 0.0235(10) 0.0158(9) 0.0122(8) 0.0003(7) 0.0004(7) -0.0012(8) C2 0.0249(10) 0.0187(9) 0.0159(9) 0.0012(8) 0.0016(8) -0.0005(8) C3 0.0311(12) 0.0226(11) 0.0244(11) -0.0039(9) 0.0066(9) 0.0023(9) C4 0.0373(13) 0.0200(11) 0.0248(11) -0.0067(9) 0.0031(10) -0.0025(9) C5 0.0283(11) 0.0200(10) 0.0258(11) -0.0023(9) 0.0014(9) -0.0053(9) C6 0.0233(10) 0.0171(9) 0.0155(9) 0.0014(7) -0.0011(8) -0.0001(7) C7 0.0229(10) 0.0220(10) 0.0216(10) -0.0031(8) 0.0033(8) 0.0002(8) C8 0.0246(11) 0.0295(11) 0.0249(11) 0.0010(9) 0.0037(9) 0.0013(9) C9 0.0266(12) 0.0449(15) 0.0263(12) -0.0009(11) -0.0005(10) 0.0024(11) C10 0.0282(12) 0.0462(16) 0.0402(15) -0.0072(12) 0.0031(11) -0.0079(11) C11 0.0323(13) 0.0390(14) 0.0395(14) -0.0021(12) 0.0112(11) -0.0108(11) C12 0.0277(11) 0.0275(12) 0.0266(11) -0.0024(9) 0.0087(9) -0.0013(9) C13 0.0361(14) 0.0402(15) 0.0321(13) 0.0135(11) -0.0001(11) 0.0018(11) C14 0.0352(16) 0.080(2) 0.062(2) -0.0044(19) -0.0045(15) -0.0224(16) C15 0.0371(13) 0.0315(13) 0.0313(12) 0.0048(10) 0.0121(11) -0.0025(10) C16 0.0219(10) 0.0172(10) 0.0197(10) -0.0022(8) -0.0003(8) -0.0039(8) C17 0.0267(11) 0.0179(10) 0.0204(10) -0.0032(8) -0.0004(8) -0.0027(8) C18 0.0232(10) 0.0220(11) 0.0306(12) -0.0040(9) -0.0017(9) -0.0012(9) C19 0.0306(12) 0.0274(12) 0.0357(13) -0.0077(10) 0.0105(10) -0.0046(10) C20 0.0350(13) 0.0335(12) 0.0233(11) -0.0029(10) 0.0082(10) -0.0084(10) C21 0.0273(11) 0.0245(11) 0.0199(10) -0.0002(8) -0.0007(8) -0.0061(8) C22 0.0314(12) 0.0287(12) 0.0223(11) 0.0012(9) -0.0030(9) 0.0013(10) C23 0.0365(15) 0.0524(18) 0.0533(18) -0.0067(14) 0.0202(13) 0.0010(13) C24 0.0325(12) 0.0389(14) 0.0221(10) 0.0086(10) -0.0021(9) -0.0056(11) C25 0.0260(11) 0.0276(12) 0.0279(11) -0.0044(9) 0.0032(9) 0.0050(9) C26 0.0352(13) 0.0407(14) 0.0212(11) -0.0045(10) 0.0089(10) 0.0026(11) C27 0.0413(14) 0.0201(11) 0.0376(14) 0.0009(10) 0.0030(11) -0.0077(10) C28 0.0318(12) 0.0296(12) 0.0195(10) 0.0048(9) -0.0012(9) -0.0001(10) C29 0.0237(11) 0.0264(11) 0.0280(11) -0.0020(9) 0.0024(9) -0.0023(9) C30 0.0303(12) 0.0401(14) 0.0255(12) -0.0017(10) -0.0072(10) -0.0075(11) B1A 0.060(3) 0.031(2) 0.087(4) -0.003(2) 0.034(3) 0.007(2) F1A 0.151(3) 0.0470(16) 0.084(2) -0.0158(14) 0.038(2) 0.008(2) F2A 0.123(3) 0.0494(16) 0.122(3) -0.0300(17) 0.083(2) -0.0290(17) F3A 0.0631(18) 0.0412(14) 0.091(3) 0.0099(16) -0.005(2) 0.0017(11) F4A 0.0653(18) 0.086(2) 0.115(3) 0.037(2) 0.0164(18) 0.0272(16) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 N3 Au1 P1 174.33(6) . . ? N2 P1 N1 108.69(10) . . ? N2 P1 C1 101.34(9) . . ? N1 P1 C1 113.57(10) . . ? N2 P1 Au1 112.19(7) . . ? N1 P1 Au1 107.00(7) . . ? C1 P1 Au1 114.00(7) . . ? C26 N1 C25 112.75(18) . . ? C26 N1 P1 123.72(15) . . ? C25 N1 P1 122.20(15) . . ? C28 N2 C27 112.48(18) . . ? C28 N2 P1 125.49(15) . . ? C27 N2 P1 117.44(15) . . ? C29 N3 Au1 169.5(2) . . ? C6 C1 C2 119.17(18) . . ? C6 C1 P1 124.73(16) . . ? C2 C1 P1 116.09(15) . . ? C3 C2 C1 119.6(2) . . ? C3 C2 C7 115.93(19) . . ? C1 C2 C7 124.00(19) . . ? C4 C3 C2 121.1(2) . . ? C4 C3 H3 119.4 . . ? C2 C3 H3 119.4 . . ? C5 C4 C3 119.3(2) . . ? C5 C4 H4 120.3 . . ? C3 C4 H4 120.3 . . ? C4 C5 C6 122.1(2) . . ? C4 C5 H5 119.0 . . ? C6 C5 H5 119.0 . . ? C5 C6 C1 118.5(2) . . ? C5 C6 C16 114.28(18) . . ? C1 C6 C16 127.02(18) . . ? C12 C7 C8 119.6(2) . . ? C12 C7 C2 123.39(19) . . ? C8 C7 C2 116.83(19) . . ? C9 C8 C7 119.0(2) . . ? C9 C8 C13 119.8(2) . . ? C7 C8 C13 121.2(2) . . ? C10 C9 C8 122.0(2) . . ? C10 C9 H9 119.0 . . ? C8 C9 H9 119.0 . . ? C9 C10 C11 118.0(2) . . ? C9 C10 C14 121.2(3) . . ? C11 C10 C14 120.8(3) . . ? C10 C11 C12 122.4(2) . . ? C10 C11 H11 118.8 . . ? C12 C11 H11 118.8 . . ? C11 C12 C7 118.8(2) . . ? C11 C12 C15 118.3(2) . . ? C7 C12 C15 122.9(2) . . ? C8 C13 H13A 109.5 . . ? C8 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C8 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C10 C14 H14A 109.5 . . ? C10 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C10 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C12 C15 H15A 109.5 . . ? C12 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C12 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C21 C16 C17 119.3(2) . . ? C21 C16 C6 119.03(19) . . ? C17 C16 C6 120.98(19) . . ? C18 C17 C16 119.8(2) . . ? C18 C17 C22 119.0(2) . . ? C16 C17 C22 121.2(2) . . ? C19 C18 C17 121.5(2) . . ? C19 C18 H18 119.3 . . ? C17 C18 H18 119.3 . . ? C20 C19 C18 118.1(2) . . ? C20 C19 C23 121.3(2) . . ? C18 C19 C23 120.6(2) . . ? C19 C20 C21 122.4(2) . . ? C19 C20 H20 118.8 . . ? C21 C20 H20 118.8 . . ? C20 C21 C16 118.9(2) . . ? C20 C21 C24 119.8(2) . . ? C16 C21 C24 121.3(2) . . ? C17 C22 H22A 109.5 . . ? C17 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C17 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C19 C23 H23A 109.5 . . ? C19 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C19 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N1 C25 H25A 109.5 . . ? N1 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? N1 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N1 C26 H26A 109.5 . . ? N1 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? N1 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? N2 C27 H27A 109.5 . . ? N2 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? N2 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N2 C28 H28A 109.5 . . ? N2 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? N2 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N3 C29 C30 178.5(3) . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? F1A B1A F2A 108.0(4) . . ? F1A B1A F4A 110.2(4) . . ? F2A B1A F4A 109.6(6) . . ? F1A B1A F3A 111.2(5) . . ? F2A B1A F3A 108.7(4) . . ? F4A B1A F3A 109.1(4) . . ? F1B B1B F2B 108.1(12) . . ? F1B B1B F4B 110.1(12) . . ? F2B B1B F4B 108.7(13) . . ? F1B B1B F3B 112.6(14) . . ? F2B B1B F3B 105.9(13) . . ? F4B B1B F3B 111.1(13) . . ? F1C B1C F2C 108.1(13) . . ? F1C B1C F4C 110.2(14) . . ? F2C B1C F4C 109.5(14) . . ? F1C B1C F3C 109.5(14) . . ? F2C B1C F3C 108.1(14) . . ? F4C B1C F3C 111.4(14) . . ? 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 Au1 N3 2.0431(18) . ? Au1 P1 2.2376(5) . ? P1 N2 1.6559(18) . ? P1 N1 1.6588(19) . ? P1 C1 1.837(2) . ? N1 C26 1.453(3) . ? N1 C25 1.453(3) . ? N2 C28 1.454(3) . ? N2 C27 1.459(3) . ? N3 C29 1.129(3) . ? C1 C6 1.408(3) . ? C1 C2 1.419(3) . ? C2 C3 1.390(3) . ? C2 C7 1.505(3) . ? C3 C4 1.379(3) . ? C3 H3 0.9500 . ? C4 C5 1.376(3) . ? C4 H4 0.9500 . ? C5 C6 1.400(3) . ? C5 H5 0.9500 . ? C6 C16 1.501(3) . ? C7 C12 1.398(3) . ? C7 C8 1.412(3) . ? C8 C9 1.392(3) . ? C8 C13 1.508(3) . ? C9 C10 1.381(4) . ? C9 H9 0.9500 . ? C10 C11 1.384(4) . ? C10 C14 1.508(4) . ? C11 C12 1.392(3) . ? C11 H11 0.9500 . ? C12 C15 1.501(3) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C21 1.402(3) . ? C16 C17 1.404(3) . ? C17 C18 1.391(3) . ? C17 C22 1.515(3) . ? C18 C19 1.388(3) . ? C18 H18 0.9500 . ? C19 C20 1.380(3) . ? C19 C23 1.513(3) . ? C20 C21 1.396(3) . ? C20 H20 0.9500 . ? C21 C24 1.504(3) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.448(3) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? B1A F1A 1.372(7) . ? B1A F2A 1.379(7) . ? B1A F4A 1.382(7) . ? B1A F3A 1.390(5) . ? B1B F1B 1.368(12) . ? B1B F2B 1.376(12) . ? B1B F4B 1.379(12) . ? B1B F3B 1.386(10) . ? B1C F1C 1.369(12) . ? B1C F2C 1.376(12) . ? B1C F4C 1.379(12) . ? B1C F3C 1.387(10) . ? 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 N2 P1 N1 C26 134.06(19) . . . . ? C1 P1 N1 C26 -113.97(19) . . . . ? Au1 P1 N1 C26 12.7(2) . . . . ? N2 P1 N1 C25 -31.8(2) . . . . ? C1 P1 N1 C25 80.16(19) . . . . ? Au1 P1 N1 C25 -153.16(16) . . . . ? N1 P1 N2 C28 82.6(2) . . . . ? C1 P1 N2 C28 -37.2(2) . . . . ? Au1 P1 N2 C28 -159.24(16) . . . . ? N1 P1 N2 C27 -71.43(18) . . . . ? C1 P1 N2 C27 168.68(17) . . . . ? Au1 P1 N2 C27 46.68(18) . . . . ? N2 P1 C1 C6 105.54(18) . . . . ? N1 P1 C1 C6 -10.8(2) . . . . ? Au1 P1 C1 C6 -133.73(15) . . . . ? N2 P1 C1 C2 -73.56(16) . . . . ? N1 P1 C1 C2 170.08(15) . . . . ? Au1 P1 C1 C2 47.17(16) . . . . ? C6 C1 C2 C3 -5.4(3) . . . . ? P1 C1 C2 C3 173.77(16) . . . . ? C6 C1 C2 C7 166.31(19) . . . . ? P1 C1 C2 C7 -14.5(3) . . . . ? C1 C2 C3 C4 1.8(3) . . . . ? C7 C2 C3 C4 -170.5(2) . . . . ? C2 C3 C4 C5 2.0(4) . . . . ? C3 C4 C5 C6 -2.3(4) . . . . ? C4 C5 C6 C1 -1.3(3) . . . . ? C4 C5 C6 C16 173.9(2) . . . . ? C2 C1 C6 C5 5.1(3) . . . . ? P1 C1 C6 C5 -174.00(16) . . . . ? C2 C1 C6 C16 -169.49(19) . . . . ? P1 C1 C6 C16 11.4(3) . . . . ? C3 C2 C7 C12 -92.3(3) . . . . ? C1 C2 C7 C12 95.8(3) . . . . ? C3 C2 C7 C8 83.3(3) . . . . ? C1 C2 C7 C8 -88.7(3) . . . . ? C12 C7 C8 C9 -4.1(3) . . . . ? C2 C7 C8 C9 -179.9(2) . . . . ? C12 C7 C8 C13 174.6(2) . . . . ? C2 C7 C8 C13 -1.2(3) . . . . ? C7 C8 C9 C10 -0.1(4) . . . . ? C13 C8 C9 C10 -178.8(3) . . . . ? C8 C9 C10 C11 3.4(4) . . . . ? C8 C9 C10 C14 -178.4(3) . . . . ? C9 C10 C11 C12 -2.5(4) . . . . ? C14 C10 C11 C12 179.2(3) . . . . ? C10 C11 C12 C7 -1.6(4) . . . . ? C10 C11 C12 C15 176.0(2) . . . . ? C8 C7 C12 C11 5.0(3) . . . . ? C2 C7 C12 C11 -179.6(2) . . . . ? C8 C7 C12 C15 -172.5(2) . . . . ? C2 C7 C12 C15 2.9(3) . . . . ? C5 C6 C16 C21 -101.7(2) . . . . ? C1 C6 C16 C21 73.0(3) . . . . ? C5 C6 C16 C17 68.7(3) . . . . ? C1 C6 C16 C17 -116.5(2) . . . . ? C21 C16 C17 C18 -1.4(3) . . . . ? C6 C16 C17 C18 -171.82(19) . . . . ? C21 C16 C17 C22 178.6(2) . . . . ? C6 C16 C17 C22 8.2(3) . . . . ? C16 C17 C18 C19 -0.5(3) . . . . ? C22 C17 C18 C19 179.5(2) . . . . ? C17 C18 C19 C20 0.9(3) . . . . ? C17 C18 C19 C23 179.6(2) . . . . ? C18 C19 C20 C21 0.5(4) . . . . ? C23 C19 C20 C21 -178.1(2) . . . . ? C19 C20 C21 C16 -2.3(4) . . . . ? C19 C20 C21 C24 175.6(2) . . . . ? C17 C16 C21 C20 2.8(3) . . . . ? C6 C16 C21 C20 173.4(2) . . . . ? C17 C16 C21 C24 -175.1(2) . . . . ? C6 C16 C21 C24 -4.5(3) . . . . ?