#------------------------------------------------------------------------------ #$Date: 2020-10-06 12:02:34 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257564 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705204.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_7705204 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_issue 35 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 12354 _journal_page_last 12364 _journal_paper_doi 10.1039/d0dt02435j _journal_volume 49 _journal_year 2020 _chemical_formula_moiety 'C32 H45 N2 P' _chemical_formula_sum 'C32 H45 N2 P' _chemical_formula_weight 488.67 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 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 97.060(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.0504(11) _cell_length_b 26.005(3) _cell_length_c 12.5474(15) _cell_measurement_reflns_used 9866 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 30.24 _cell_measurement_theta_min 2.26 _cell_volume 2930.7(6) _computing_cell_refinement 'SAINT (Bruker, 2013)' _computing_data_collection 'APEX2 (Bruker, 2014)' _computing_data_reduction 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 'SHELXS-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 8.333 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0342 _diffrn_reflns_av_unetI/netI 0.0191 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 71594 _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 29.500 _diffrn_reflns_theta_min 1.566 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.115 _exptl_absorpt_correction_T_max 0.98 _exptl_absorpt_correction_T_min 0.94 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker, 2014)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.107 _exptl_crystal_description plate _exptl_crystal_F_000 1064 _exptl_crystal_size_max 0.474 _exptl_crystal_size_mid 0.468 _exptl_crystal_size_min 0.130 _refine_diff_density_max 0.381 _refine_diff_density_min -0.328 _refine_diff_density_rms 0.046 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 344 _refine_ls_number_reflns 8177 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.029 _refine_ls_R_factor_all 0.0544 _refine_ls_R_factor_gt 0.0426 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+1.0117P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1158 _refine_ls_wR_factor_ref 0.1263 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6709 _reflns_number_total 8177 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02435j2.cif _cod_data_source_block ax1336_TerP(NEt2)2_cmp1b _cod_depositor_comments 'Adding full bibliography for 7705201--7705209.cif.' _cod_original_cell_volume 2930.8(6) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7705204 _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 0.947 _shelx_estimated_absorpt_t_max 0.985 _shelx_res_file ; ax1336_multiscan_m.res created by SHELXL-2014/7 TITL AX1336_multiscan_m in P2(1)/n CELL 0.71073 9.0504 26.0054 12.5474 90.000 97.060 90.000 ZERR 4.00 0.0011 0.0032 0.0015 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N P UNIT 128 180 8 4 LIST 4 MERG 2 OMIT -3.00 59.00 FMAP 2 PLAN 20 SIZE 0.130 0.468 0.474 ACTA BOND $H CONF L.S. 8 TEMP -123.15 WGHT 0.066400 1.011700 FVAR 0.14765 0.64647 P1 4 0.123569 0.153679 0.206254 11.00000 0.02171 0.02941 = 0.02016 0.00544 0.00549 0.00657 N1 3 0.080192 0.214661 0.165297 11.00000 0.01870 0.02940 = 0.02367 0.00767 0.00358 0.00195 N2 3 0.055783 0.112903 0.106779 11.00000 0.04865 0.03802 = 0.02244 -0.00428 0.00643 0.01516 C1 1 0.005883 0.135455 0.311936 11.00000 0.01863 0.02008 = 0.01763 0.00047 0.00025 -0.00049 C2 1 -0.114932 0.161885 0.348306 11.00000 0.01978 0.02220 = 0.01834 0.00139 0.00132 0.00028 C3 1 -0.183677 0.141865 0.433390 11.00000 0.02425 0.03029 = 0.02498 0.00312 0.00767 0.00161 AFIX 43 H3 2 -0.266420 0.159570 0.455682 11.00000 -1.20000 AFIX 0 C4 1 -0.134900 0.097156 0.485932 11.00000 0.02978 0.03080 = 0.02592 0.00636 0.00789 -0.00291 AFIX 43 H4 2 -0.184814 0.083676 0.542130 11.00000 -1.20000 AFIX 0 C5 1 -0.011671 0.072467 0.454814 11.00000 0.02986 0.02080 = 0.02526 0.00499 0.00267 -0.00204 AFIX 43 H5 2 0.025291 0.042436 0.492124 11.00000 -1.20000 AFIX 0 C6 1 0.059341 0.090739 0.369884 11.00000 0.02082 0.01851 = 0.02089 0.00006 -0.00024 -0.00134 C7 1 -0.175497 0.212964 0.309124 11.00000 0.01986 0.02342 = 0.01715 0.00157 0.00527 0.00264 C8 1 -0.101705 0.257716 0.349068 11.00000 0.02372 0.02616 = 0.01824 0.00026 0.00373 0.00084 C9 1 -0.164079 0.305470 0.321154 11.00000 0.02911 0.02384 = 0.02607 0.00000 0.00646 0.00074 AFIX 43 H9 2 -0.113233 0.335720 0.347502 11.00000 -1.20000 AFIX 0 C10 1 -0.299167 0.310051 0.255563 11.00000 0.02888 0.02700 = 0.02551 0.00547 0.01086 0.00693 C11 1 -0.372334 0.265413 0.219587 11.00000 0.02032 0.03236 = 0.02236 0.00492 0.00503 0.00613 AFIX 43 H11 2 -0.465417 0.268037 0.175794 11.00000 -1.20000 AFIX 0 C12 1 -0.314049 0.216732 0.245445 11.00000 0.01978 0.02726 = 0.02005 0.00044 0.00514 0.00185 C13 1 0.042289 0.254020 0.423300 11.00000 0.03103 0.03116 = 0.02467 -0.00001 -0.00366 -0.00165 AFIX 137 H13A 2 0.074564 0.288547 0.447271 11.00000 -1.50000 H13B 2 0.118790 0.238182 0.385096 11.00000 -1.50000 H13C 2 0.027034 0.232930 0.485748 11.00000 -1.50000 AFIX 0 C14 1 -0.366406 0.361934 0.226379 11.00000 0.04077 0.03006 = 0.04334 0.00928 0.00875 0.01105 AFIX 137 H14A 2 -0.378790 0.366008 0.148143 11.00000 -1.50000 H14B 2 -0.300485 0.388973 0.259297 11.00000 -1.50000 H14C 2 -0.463677 0.364566 0.252716 11.00000 -1.50000 AFIX 0 C15 1 -0.401432 0.169937 0.204784 11.00000 0.02464 0.03215 = 0.03385 -0.00101 -0.00160 -0.00099 AFIX 137 H15A 2 -0.503435 0.172671 0.222882 11.00000 -1.50000 H15B 2 -0.354209 0.139064 0.238351 11.00000 -1.50000 H15C 2 -0.403521 0.167621 0.126657 11.00000 -1.50000 AFIX 0 C16 1 0.195807 0.061377 0.349133 11.00000 0.02405 0.01987 = 0.02273 0.00349 0.00184 0.00204 C17 1 0.182256 0.012405 0.301945 11.00000 0.03304 0.02042 = 0.02612 0.00280 0.00355 0.00244 C18 1 0.310766 -0.016026 0.292033 11.00000 0.04656 0.02516 = 0.03746 0.00307 0.01037 0.01111 AFIX 43 H18 2 0.301304 -0.049005 0.259340 11.00000 -1.20000 AFIX 0 C19 1 0.451243 0.002327 0.328305 11.00000 0.03641 0.04095 = 0.04460 0.01230 0.01148 0.01686 C20 1 0.462427 0.050288 0.377138 11.00000 0.02425 0.04233 = 0.04150 0.01105 0.00070 0.00385 AFIX 43 H20 2 0.558257 0.063275 0.403023 11.00000 -1.20000 AFIX 0 C21 1 0.337699 0.079936 0.389363 11.00000 0.02528 0.02727 = 0.02869 0.00557 -0.00123 -0.00020 C22 1 0.032967 -0.010911 0.263697 11.00000 0.04318 0.02230 = 0.03427 -0.00224 0.00097 -0.00478 AFIX 137 H22A 2 0.035739 -0.026432 0.192798 11.00000 -1.50000 H22B 2 -0.043601 0.015920 0.258817 11.00000 -1.50000 H22C 2 0.009534 -0.037408 0.314564 11.00000 -1.50000 AFIX 0 C23 1 0.589306 -0.028851 0.316027 11.00000 0.04911 0.06749 = 0.08023 0.01624 0.02129 0.03263 AFIX 137 H23A 2 0.561911 -0.065045 0.304197 11.00000 -1.50000 H23B 2 0.660068 -0.025735 0.381399 11.00000 -1.50000 H23C 2 0.635355 -0.015964 0.254532 11.00000 -1.50000 AFIX 0 C24 1 0.357341 0.130655 0.447197 11.00000 0.03246 0.03308 = 0.03600 -0.00043 -0.00668 -0.00613 AFIX 137 H24A 2 0.457910 0.132617 0.486131 11.00000 -1.50000 H24B 2 0.283930 0.133589 0.498150 11.00000 -1.50000 H24C 2 0.342971 0.158777 0.394960 11.00000 -1.50000 AFIX 0 C25 1 0.210508 0.248560 0.163482 11.00000 0.02158 0.03960 = 0.03210 0.01029 0.00541 -0.00195 AFIX 23 H25A 2 0.245771 0.246009 0.092041 11.00000 -1.20000 H25B 2 0.291626 0.236123 0.217462 11.00000 -1.20000 AFIX 0 C26 1 0.180056 0.304666 0.186311 11.00000 0.03532 0.03747 = 0.04201 0.00998 0.00515 -0.00847 AFIX 137 H26A 2 0.105642 0.318195 0.129948 11.00000 -1.50000 H26B 2 0.272438 0.324445 0.187674 11.00000 -1.50000 H26C 2 0.142437 0.307565 0.256044 11.00000 -1.50000 AFIX 0 C27 1 -0.048460 0.228069 0.087710 11.00000 0.02084 0.03080 = 0.02102 0.00517 0.00412 0.00500 AFIX 23 H27A 2 -0.087751 0.261745 0.107954 11.00000 -1.20000 H27B 2 -0.127543 0.202137 0.092187 11.00000 -1.20000 AFIX 0 C28 1 -0.014221 0.231037 -0.028384 11.00000 0.03126 0.04440 = 0.02222 0.00915 0.00578 0.00604 AFIX 137 H28A 2 0.054854 0.259483 -0.035657 11.00000 -1.50000 H28B 2 -0.106734 0.236850 -0.076202 11.00000 -1.50000 H28C 2 0.031177 0.198681 -0.047750 11.00000 -1.50000 AFIX 0 C29 1 -0.092750 0.091150 0.085603 11.00000 0.07598 0.03327 = 0.02998 -0.00295 -0.00973 -0.00934 AFIX 23 H29A 2 -0.149707 0.101722 0.144451 11.00000 -1.20000 H29B 2 -0.083668 0.053224 0.088554 11.00000 -1.20000 AFIX 0 C30 1 -0.183617 0.105547 -0.020815 11.00000 0.07147 0.04863 = 0.03322 -0.00823 -0.01041 0.00603 AFIX 137 H30A 2 -0.199353 0.142832 -0.023515 11.00000 -1.50000 H30B 2 -0.280133 0.088012 -0.026905 11.00000 -1.50000 H30C 2 -0.129708 0.095041 -0.080355 11.00000 -1.50000 AFIX 0 PART 1 C31A 1 0.173655 0.105972 0.030058 21.00000 0.06107 0.04062 = 0.02936 0.00037 0.02015 0.01458 AFIX 23 H31A 2 0.126417 0.110793 -0.044714 21.00000 -1.20000 H31B 2 0.251125 0.132753 0.045251 21.00000 -1.20000 AFIX 0 C32A 1 0.245272 0.054315 0.040163 21.00000 0.13717 0.06759 = 0.08320 0.02493 0.06938 0.06026 AFIX 33 H32A 2 0.319506 0.051693 -0.010237 21.00000 -1.50000 H32B 2 0.294058 0.049620 0.113669 21.00000 -1.50000 H32C 2 0.169349 0.027660 0.023704 21.00000 -1.50000 AFIX 0 PART 2 C31B 1 0.132444 0.078934 0.041648 -21.00000 0.04458 0.03904 = 0.03358 -0.01352 0.01084 0.00216 AFIX 23 H31C 2 0.094365 0.083944 -0.035039 -21.00000 -1.20000 H31D 2 0.113841 0.042782 0.060828 -21.00000 -1.20000 AFIX 0 C32B 1 0.295003 0.089607 0.058873 -21.00000 0.04029 0.05971 = 0.04234 -0.01012 0.01937 0.01240 AFIX 33 H32D 2 0.346501 0.066342 0.014283 -21.00000 -1.50000 H32E 2 0.313117 0.125296 0.039012 -21.00000 -1.50000 H32F 2 0.332553 0.084219 0.134680 -21.00000 -1.50000 AFIX 0 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM AX1336_multiscan_m in P2(1)/n REM R1 = 0.0426 for 6709 Fo > 4sig(Fo) and 0.0544 for all 8177 data REM 344 parameters refined using 0 restraints END WGHT 0.0664 1.0115 REM Highest difference peak 0.381, deepest hole -0.328, 1-sigma level 0.046 Q1 1 -0.1421 0.1877 0.3221 11.00000 0.05 0.38 Q2 1 -0.2452 0.2139 0.2780 11.00000 0.05 0.35 Q3 1 -0.3327 0.2416 0.2300 11.00000 0.05 0.35 Q4 1 0.1955 0.0343 0.3308 11.00000 0.05 0.35 Q5 1 0.0367 0.1130 0.3477 11.00000 0.05 0.34 Q6 1 0.1244 0.0750 0.3573 11.00000 0.05 0.34 Q7 1 -0.1360 0.2820 0.3384 11.00000 0.05 0.34 Q8 1 -0.4803 0.1783 0.1582 11.00000 0.05 0.34 Q9 1 -0.0476 0.1525 0.3365 11.00000 0.05 0.32 Q10 1 -0.2405 0.3071 0.2954 11.00000 0.05 0.32 Q11 1 -0.1275 0.2340 0.3255 11.00000 0.05 0.32 Q12 1 -0.3198 0.2890 0.2267 11.00000 0.05 0.32 Q13 1 -0.0327 0.2571 0.3872 11.00000 0.05 0.32 Q14 1 0.0113 0.0808 0.4075 11.00000 0.05 0.32 Q15 1 -0.3460 0.1938 0.2255 11.00000 0.05 0.31 Q16 1 -0.3351 0.3339 0.2414 11.00000 0.05 0.31 Q17 1 -0.1552 0.1178 0.4546 11.00000 0.05 0.30 Q18 1 0.3984 0.0664 0.3792 11.00000 0.05 0.30 Q19 1 -0.0803 0.0836 0.4591 11.00000 0.05 0.30 Q20 1 0.2686 0.0697 0.3769 11.00000 0.05 0.29 ; _shelx_res_checksum 21777 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 P1 P 0.12357(3) 0.15368(2) 0.20625(2) 0.02352(9) Uani 1 1 d . . . . . N1 N 0.08019(11) 0.21466(4) 0.16530(8) 0.0238(2) Uani 1 1 d . . . . . N2 N 0.05578(15) 0.11290(5) 0.10678(9) 0.0362(3) Uani 1 1 d . . . . . C1 C 0.00588(12) 0.13546(4) 0.31194(9) 0.0189(2) Uani 1 1 d . . . . . C2 C -0.11493(12) 0.16189(4) 0.34831(9) 0.0202(2) Uani 1 1 d . . . . . C3 C -0.18368(14) 0.14187(5) 0.43339(10) 0.0261(2) Uani 1 1 d . . . . . H3 H -0.2664 0.1596 0.4557 0.031 Uiso 1 1 calc R U . . . C4 C -0.13490(14) 0.09716(5) 0.48593(10) 0.0285(3) Uani 1 1 d . . . . . H4 H -0.1848 0.0837 0.5421 0.034 Uiso 1 1 calc R U . . . C5 C -0.01167(14) 0.07247(4) 0.45481(10) 0.0254(2) Uani 1 1 d . . . . . H5 H 0.0253 0.0424 0.4921 0.030 Uiso 1 1 calc R U . . . C6 C 0.05934(12) 0.09074(4) 0.36988(9) 0.0203(2) Uani 1 1 d . . . . . C7 C -0.17550(12) 0.21296(4) 0.30912(8) 0.0199(2) Uani 1 1 d . . . . . C8 C -0.10170(13) 0.25772(4) 0.34907(9) 0.0226(2) Uani 1 1 d . . . . . C9 C -0.16408(14) 0.30547(5) 0.32115(10) 0.0261(2) Uani 1 1 d . . . . . H9 H -0.1132 0.3357 0.3475 0.031 Uiso 1 1 calc R U . . . C10 C -0.29917(14) 0.31005(5) 0.25556(10) 0.0265(2) Uani 1 1 d . . . . . C11 C -0.37233(13) 0.26541(5) 0.21959(9) 0.0248(2) Uani 1 1 d . . . . . H11 H -0.4654 0.2680 0.1758 0.030 Uiso 1 1 calc R U . . . C12 C -0.31405(12) 0.21673(5) 0.24544(9) 0.0221(2) Uani 1 1 d . . . . . C13 C 0.04229(15) 0.25402(5) 0.42330(10) 0.0295(3) Uani 1 1 d . . . . . H13A H 0.0746 0.2885 0.4473 0.044 Uiso 1 1 calc R U . . . H13B H 0.1188 0.2382 0.3851 0.044 Uiso 1 1 calc R U . . . H13C H 0.0270 0.2329 0.4857 0.044 Uiso 1 1 calc R U . . . C14 C -0.36641(17) 0.36193(5) 0.22638(13) 0.0378(3) Uani 1 1 d . . . . . H14A H -0.3788 0.3660 0.1481 0.057 Uiso 1 1 calc R U . . . H14B H -0.3005 0.3890 0.2593 0.057 Uiso 1 1 calc R U . . . H14C H -0.4637 0.3646 0.2527 0.057 Uiso 1 1 calc R U . . . C15 C -0.40143(14) 0.16994(5) 0.20478(11) 0.0306(3) Uani 1 1 d . . . . . H15A H -0.5034 0.1727 0.2229 0.046 Uiso 1 1 calc R U . . . H15B H -0.3542 0.1391 0.2384 0.046 Uiso 1 1 calc R U . . . H15C H -0.4035 0.1676 0.1267 0.046 Uiso 1 1 calc R U . . . C16 C 0.19581(13) 0.06138(4) 0.34913(9) 0.0223(2) Uani 1 1 d . . . . . C17 C 0.18226(15) 0.01241(4) 0.30194(10) 0.0265(2) Uani 1 1 d . . . . . C18 C 0.31077(17) -0.01603(5) 0.29203(12) 0.0360(3) Uani 1 1 d . . . . . H18 H 0.3013 -0.0490 0.2593 0.043 Uiso 1 1 calc R U . . . C19 C 0.45124(17) 0.00233(6) 0.32830(13) 0.0401(3) Uani 1 1 d . . . . . C20 C 0.46243(15) 0.05029(6) 0.37714(12) 0.0363(3) Uani 1 1 d . . . . . H20 H 0.5583 0.0633 0.4030 0.044 Uiso 1 1 calc R U . . . C21 C 0.33770(14) 0.07994(5) 0.38936(10) 0.0275(2) Uani 1 1 d . . . . . C22 C 0.03297(16) -0.01091(5) 0.26370(11) 0.0336(3) Uani 1 1 d . . . . . H22A H 0.0357 -0.0264 0.1928 0.050 Uiso 1 1 calc R U . . . H22B H -0.0436 0.0159 0.2588 0.050 Uiso 1 1 calc R U . . . H22C H 0.0095 -0.0374 0.3146 0.050 Uiso 1 1 calc R U . . . C23 C 0.5893(2) -0.02885(8) 0.31603(19) 0.0645(6) Uani 1 1 d . . . . . H23A H 0.5619 -0.0650 0.3042 0.097 Uiso 1 1 calc R U . . . H23B H 0.6601 -0.0257 0.3814 0.097 Uiso 1 1 calc R U . . . H23C H 0.6354 -0.0160 0.2545 0.097 Uiso 1 1 calc R U . . . C24 C 0.35734(16) 0.13065(5) 0.44720(12) 0.0348(3) Uani 1 1 d . . . . . H24A H 0.4579 0.1326 0.4861 0.052 Uiso 1 1 calc R U . . . H24B H 0.2839 0.1336 0.4981 0.052 Uiso 1 1 calc R U . . . H24C H 0.3430 0.1588 0.3950 0.052 Uiso 1 1 calc R U . . . C25 C 0.21051(14) 0.24856(5) 0.16348(11) 0.0309(3) Uani 1 1 d . . . . . H25A H 0.2458 0.2460 0.0920 0.037 Uiso 1 1 calc R U . . . H25B H 0.2916 0.2361 0.2175 0.037 Uiso 1 1 calc R U . . . C26 C 0.18006(17) 0.30467(6) 0.18631(13) 0.0382(3) Uani 1 1 d . . . . . H26A H 0.1056 0.3182 0.1299 0.057 Uiso 1 1 calc R U . . . H26B H 0.2724 0.3244 0.1877 0.057 Uiso 1 1 calc R U . . . H26C H 0.1424 0.3076 0.2560 0.057 Uiso 1 1 calc R U . . . C27 C -0.04846(13) 0.22807(5) 0.08771(9) 0.0241(2) Uani 1 1 d . . . . . H27A H -0.0878 0.2617 0.1080 0.029 Uiso 1 1 calc R U . . . H27B H -0.1275 0.2021 0.0922 0.029 Uiso 1 1 calc R U . . . C28 C -0.01422(15) 0.23104(6) -0.02838(10) 0.0324(3) Uani 1 1 d . . . . . H28A H 0.0549 0.2595 -0.0357 0.049 Uiso 1 1 calc R U . . . H28B H -0.1067 0.2369 -0.0762 0.049 Uiso 1 1 calc R U . . . H28C H 0.0312 0.1987 -0.0477 0.049 Uiso 1 1 calc R U . . . C29 C -0.0928(2) 0.09115(6) 0.08560(12) 0.0478(4) Uani 1 1 d . . . . . H29A H -0.1497 0.1017 0.1445 0.057 Uiso 1 1 calc R U . . . H29B H -0.0837 0.0532 0.0886 0.057 Uiso 1 1 calc R U . . . C30 C -0.1836(2) 0.10555(7) -0.02082(13) 0.0525(4) Uani 1 1 d . . . . . H30A H -0.1994 0.1428 -0.0235 0.079 Uiso 1 1 calc R U . . . H30B H -0.2801 0.0880 -0.0269 0.079 Uiso 1 1 calc R U . . . H30C H -0.1297 0.0950 -0.0804 0.079 Uiso 1 1 calc R U . . . C31A C 0.1737(4) 0.10597(14) 0.03006(19) 0.0425(8) Uani 0.646(6) 1 d . . P A 1 H31A H 0.1264 0.1108 -0.0447 0.051 Uiso 0.646(6) 1 calc R U P A 1 H31B H 0.2511 0.1328 0.0453 0.051 Uiso 0.646(6) 1 calc R U P A 1 C32A C 0.2453(6) 0.05431(19) 0.0402(4) 0.091(2) Uani 0.646(6) 1 d . . P A 1 H32A H 0.3195 0.0517 -0.0102 0.137 Uiso 0.646(6) 1 calc R U P A 1 H32B H 0.2941 0.0496 0.1137 0.137 Uiso 0.646(6) 1 calc R U P A 1 H32C H 0.1693 0.0277 0.0237 0.137 Uiso 0.646(6) 1 calc R U P A 1 C31B C 0.1324(6) 0.0789(2) 0.0416(4) 0.0386(13) Uani 0.354(6) 1 d . . P A 2 H31C H 0.0944 0.0839 -0.0350 0.046 Uiso 0.354(6) 1 calc R U P A 2 H31D H 0.1138 0.0428 0.0608 0.046 Uiso 0.354(6) 1 calc R U P A 2 C32B C 0.2950(5) 0.0896(3) 0.0589(4) 0.0463(16) Uani 0.354(6) 1 d . . P A 2 H32D H 0.3465 0.0663 0.0143 0.069 Uiso 0.354(6) 1 calc R U P A 2 H32E H 0.3131 0.1253 0.0390 0.069 Uiso 0.354(6) 1 calc R U P A 2 H32F H 0.3326 0.0842 0.1347 0.069 Uiso 0.354(6) 1 calc R U P A 2 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 P1 0.02171(15) 0.02941(16) 0.02016(14) 0.00544(11) 0.00549(11) 0.00657(11) N1 0.0187(4) 0.0294(5) 0.0237(5) 0.0077(4) 0.0036(4) 0.0019(4) N2 0.0486(7) 0.0380(6) 0.0224(5) -0.0043(4) 0.0064(5) 0.0152(5) C1 0.0186(5) 0.0201(5) 0.0176(5) 0.0005(4) 0.0003(4) -0.0005(4) C2 0.0198(5) 0.0222(5) 0.0183(5) 0.0014(4) 0.0013(4) 0.0003(4) C3 0.0243(6) 0.0303(6) 0.0250(6) 0.0031(5) 0.0077(4) 0.0016(5) C4 0.0298(6) 0.0308(6) 0.0259(6) 0.0064(5) 0.0079(5) -0.0029(5) C5 0.0299(6) 0.0208(5) 0.0253(5) 0.0050(4) 0.0027(5) -0.0020(4) C6 0.0208(5) 0.0185(5) 0.0209(5) 0.0001(4) -0.0002(4) -0.0013(4) C7 0.0199(5) 0.0234(5) 0.0171(5) 0.0016(4) 0.0053(4) 0.0026(4) C8 0.0237(5) 0.0262(5) 0.0182(5) 0.0003(4) 0.0037(4) 0.0008(4) C9 0.0291(6) 0.0238(5) 0.0261(6) 0.0000(4) 0.0065(5) 0.0007(4) C10 0.0289(6) 0.0270(6) 0.0255(6) 0.0055(4) 0.0109(5) 0.0069(5) C11 0.0203(5) 0.0324(6) 0.0224(5) 0.0049(4) 0.0050(4) 0.0061(4) C12 0.0198(5) 0.0273(5) 0.0201(5) 0.0004(4) 0.0051(4) 0.0019(4) C13 0.0310(6) 0.0312(6) 0.0247(6) 0.0000(5) -0.0037(5) -0.0017(5) C14 0.0408(8) 0.0301(7) 0.0433(8) 0.0093(6) 0.0087(6) 0.0110(6) C15 0.0246(6) 0.0321(6) 0.0339(6) -0.0010(5) -0.0016(5) -0.0010(5) C16 0.0241(5) 0.0199(5) 0.0227(5) 0.0035(4) 0.0018(4) 0.0020(4) C17 0.0330(6) 0.0204(5) 0.0261(6) 0.0028(4) 0.0035(5) 0.0024(4) C18 0.0466(8) 0.0252(6) 0.0375(7) 0.0031(5) 0.0104(6) 0.0111(6) C19 0.0364(7) 0.0410(8) 0.0446(8) 0.0123(6) 0.0115(6) 0.0169(6) C20 0.0242(6) 0.0423(8) 0.0415(7) 0.0111(6) 0.0007(5) 0.0038(5) C21 0.0253(6) 0.0273(6) 0.0287(6) 0.0056(5) -0.0012(5) -0.0002(5) C22 0.0432(8) 0.0223(6) 0.0343(7) -0.0022(5) 0.0010(6) -0.0048(5) C23 0.0491(10) 0.0675(12) 0.0802(14) 0.0162(11) 0.0213(10) 0.0326(9) C24 0.0325(7) 0.0331(7) 0.0360(7) -0.0004(5) -0.0067(5) -0.0061(5) C25 0.0216(6) 0.0396(7) 0.0321(6) 0.0103(5) 0.0054(5) -0.0020(5) C26 0.0353(7) 0.0375(7) 0.0420(8) 0.0100(6) 0.0052(6) -0.0085(6) C27 0.0208(5) 0.0308(6) 0.0210(5) 0.0052(4) 0.0041(4) 0.0050(4) C28 0.0313(6) 0.0444(7) 0.0222(6) 0.0092(5) 0.0058(5) 0.0060(5) C29 0.0760(12) 0.0333(7) 0.0300(7) -0.0030(6) -0.0097(7) -0.0093(7) C30 0.0715(12) 0.0486(9) 0.0332(8) -0.0082(7) -0.0104(8) 0.0060(8) C31A 0.0611(18) 0.0406(17) 0.0294(11) 0.0004(10) 0.0202(11) 0.0146(14) C32A 0.137(4) 0.068(3) 0.083(3) 0.025(2) 0.069(3) 0.060(3) C31B 0.045(2) 0.039(3) 0.034(2) -0.014(2) 0.0108(18) 0.002(2) C32B 0.040(2) 0.060(4) 0.042(2) -0.010(2) 0.0194(19) 0.012(2) 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' 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 N2 P1 N1 108.19(6) . . ? N2 P1 C1 100.28(6) . . ? N1 P1 C1 108.79(5) . . ? C27 N1 C25 114.78(9) . . ? C27 N1 P1 123.96(8) . . ? C25 N1 P1 114.04(8) . . ? C31B N2 C29 99.0(3) . . ? C29 N2 C31A 122.63(18) . . ? C31B N2 P1 130.3(2) . . ? C29 N2 P1 128.44(10) . . ? C31A N2 P1 108.62(17) . . ? C2 C1 C6 117.37(10) . . ? C2 C1 P1 129.73(8) . . ? C6 C1 P1 112.54(8) . . ? C3 C2 C1 119.93(10) . . ? C3 C2 C7 113.66(10) . . ? C1 C2 C7 126.29(10) . . ? C4 C3 C2 122.05(11) . . ? C4 C3 H3 119.0 . . ? C2 C3 H3 119.0 . . ? C3 C4 C5 118.49(11) . . ? C3 C4 H4 120.8 . . ? C5 C4 H4 120.8 . . ? C4 C5 C6 121.39(11) . . ? C4 C5 H5 119.3 . . ? C6 C5 H5 119.3 . . ? C5 C6 C1 120.60(10) . . ? C5 C6 C16 115.18(10) . . ? C1 C6 C16 124.17(10) . . ? C8 C7 C12 119.84(10) . . ? C8 C7 C2 118.66(10) . . ? C12 C7 C2 120.92(10) . . ? C9 C8 C7 119.33(11) . . ? C9 C8 C13 120.35(11) . . ? C7 C8 C13 120.31(10) . . ? C8 C9 C10 121.66(11) . . ? C8 C9 H9 119.2 . . ? C10 C9 H9 119.2 . . ? C11 C10 C9 118.10(11) . . ? C11 C10 C14 120.59(12) . . ? C9 C10 C14 121.29(12) . . ? C10 C11 C12 122.23(11) . . ? C10 C11 H11 118.9 . . ? C12 C11 H11 118.9 . . ? C11 C12 C7 118.77(11) . . ? C11 C12 C15 119.14(11) . . ? C7 C12 C15 122.08(11) . . ? 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 . . ? C17 C16 C21 119.44(11) . . ? C17 C16 C6 120.23(10) . . ? C21 C16 C6 119.83(10) . . ? C18 C17 C16 119.17(12) . . ? C18 C17 C22 118.90(12) . . ? C16 C17 C22 121.92(11) . . ? C19 C18 C17 122.04(13) . . ? C19 C18 H18 119.0 . . ? C17 C18 H18 119.0 . . ? C18 C19 C20 118.04(13) . . ? C18 C19 C23 121.28(16) . . ? C20 C19 C23 120.67(16) . . ? C19 C20 C21 122.05(13) . . ? C19 C20 H20 119.0 . . ? C21 C20 H20 119.0 . . ? C20 C21 C16 119.20(12) . . ? C20 C21 C24 119.30(12) . . ? C16 C21 C24 121.49(11) . . ? 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 C26 114.04(11) . . ? N1 C25 H25A 108.7 . . ? C26 C25 H25A 108.7 . . ? N1 C25 H25B 108.7 . . ? C26 C25 H25B 108.7 . . ? H25A C25 H25B 107.6 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? N1 C27 C28 114.06(10) . . ? N1 C27 H27A 108.7 . . ? C28 C27 H27A 108.7 . . ? N1 C27 H27B 108.7 . . ? C28 C27 H27B 108.7 . . ? H27A C27 H27B 107.6 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N2 C29 C30 116.84(15) . . ? N2 C29 H29A 108.1 . . ? C30 C29 H29A 108.1 . . ? N2 C29 H29B 108.1 . . ? C30 C29 H29B 108.1 . . ? H29A C29 H29B 107.3 . . ? 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 . . ? C32A C31A N2 112.4(3) . . ? C32A C31A H31A 109.1 . . ? N2 C31A H31A 109.1 . . ? C32A C31A H31B 109.1 . . ? N2 C31A H31B 109.1 . . ? H31A C31A H31B 107.8 . . ? C31A C32A H32A 109.5 . . ? C31A C32A H32B 109.5 . . ? H32A C32A H32B 109.5 . . ? C31A C32A H32C 109.5 . . ? H32A C32A H32C 109.5 . . ? H32B C32A H32C 109.5 . . ? N2 C31B C32B 109.9(4) . . ? N2 C31B H31C 109.7 . . ? C32B C31B H31C 109.7 . . ? N2 C31B H31D 109.7 . . ? C32B C31B H31D 109.7 . . ? H31C C31B H31D 108.2 . . ? C31B C32B H32D 109.5 . . ? C31B C32B H32E 109.5 . . ? H32D C32B H32E 109.5 . . ? C31B C32B H32F 109.5 . . ? H32D C32B H32F 109.5 . . ? H32E C32B H32F 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 P1 N2 1.6942(12) . ? P1 N1 1.6981(11) . ? P1 C1 1.8613(11) . ? N1 C27 1.4651(15) . ? N1 C25 1.4749(16) . ? N2 C31B 1.438(4) . ? N2 C29 1.453(2) . ? N2 C31A 1.533(3) . ? C1 C2 1.4138(15) . ? C1 C6 1.4243(15) . ? C2 C3 1.4004(16) . ? C2 C7 1.4968(15) . ? C3 C4 1.3819(17) . ? C3 H3 0.9500 . ? C4 C5 1.3840(18) . ? C4 H4 0.9500 . ? C5 C6 1.3938(16) . ? C5 H5 0.9500 . ? C6 C16 1.5018(16) . ? C7 C8 1.4033(16) . ? C7 C12 1.4050(16) . ? C8 C9 1.3910(16) . ? C8 C13 1.5089(17) . ? C9 C10 1.3925(18) . ? C9 H9 0.9500 . ? C10 C11 1.3843(18) . ? C10 C14 1.5067(17) . ? C11 C12 1.3943(16) . ? C11 H11 0.9500 . ? C12 C15 1.5058(17) . ? 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 C17 1.4034(16) . ? C16 C21 1.4062(17) . ? C17 C18 1.3966(18) . ? C17 C22 1.5047(19) . ? C18 C19 1.382(2) . ? C18 H18 0.9500 . ? C19 C20 1.388(2) . ? C19 C23 1.513(2) . ? C20 C21 1.3910(19) . ? C20 H20 0.9500 . ? C21 C24 1.5054(18) . ? 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 C26 1.519(2) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C28 1.5280(17) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.526(2) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31A C32A 1.490(5) . ? C31A H31A 0.9900 . ? C31A H31B 0.9900 . ? C32A H32A 0.9800 . ? C32A H32B 0.9800 . ? C32A H32C 0.9800 . ? C31B C32B 1.487(8) . ? C31B H31C 0.9900 . ? C31B H31D 0.9900 . ? C32B H32D 0.9800 . ? C32B H32E 0.9800 . ? C32B H32F 0.9800 . ? 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 C27 27.13(11) . . . . ? C1 P1 N1 C27 -80.94(10) . . . . ? N2 P1 N1 C25 -121.50(9) . . . . ? C1 P1 N1 C25 130.43(9) . . . . ? N1 P1 N2 C31B 115.3(4) . . . . ? C1 P1 N2 C31B -130.9(4) . . . . ? N1 P1 N2 C29 -85.37(13) . . . . ? C1 P1 N2 C29 28.47(13) . . . . ? N1 P1 N2 C31A 88.28(14) . . . . ? C1 P1 N2 C31A -157.88(13) . . . . ? N2 P1 C1 C2 -105.61(11) . . . . ? N1 P1 C1 C2 7.77(12) . . . . ? N2 P1 C1 C6 81.54(9) . . . . ? N1 P1 C1 C6 -165.08(8) . . . . ? C6 C1 C2 C3 -4.39(16) . . . . ? P1 C1 C2 C3 -176.96(9) . . . . ? C6 C1 C2 C7 171.46(10) . . . . ? P1 C1 C2 C7 -1.11(17) . . . . ? C1 C2 C3 C4 1.67(18) . . . . ? C7 C2 C3 C4 -174.68(11) . . . . ? C2 C3 C4 C5 1.81(19) . . . . ? C3 C4 C5 C6 -2.41(19) . . . . ? C4 C5 C6 C1 -0.45(18) . . . . ? C4 C5 C6 C16 177.13(11) . . . . ? C2 C1 C6 C5 3.83(16) . . . . ? P1 C1 C6 C5 177.64(9) . . . . ? C2 C1 C6 C16 -173.52(10) . . . . ? P1 C1 C6 C16 0.29(14) . . . . ? C3 C2 C7 C8 95.72(13) . . . . ? C1 C2 C7 C8 -80.36(14) . . . . ? C3 C2 C7 C12 -75.57(14) . . . . ? C1 C2 C7 C12 108.35(13) . . . . ? C12 C7 C8 C9 -2.72(16) . . . . ? C2 C7 C8 C9 -174.11(10) . . . . ? C12 C7 C8 C13 176.08(11) . . . . ? C2 C7 C8 C13 4.69(16) . . . . ? C7 C8 C9 C10 0.85(18) . . . . ? C13 C8 C9 C10 -177.95(11) . . . . ? C8 C9 C10 C11 1.03(18) . . . . ? C8 C9 C10 C14 179.57(11) . . . . ? C9 C10 C11 C12 -1.06(17) . . . . ? C14 C10 C11 C12 -179.61(11) . . . . ? C10 C11 C12 C7 -0.78(17) . . . . ? C10 C11 C12 C15 178.99(11) . . . . ? C8 C7 C12 C11 2.68(16) . . . . ? C2 C7 C12 C11 173.86(10) . . . . ? C8 C7 C12 C15 -177.09(11) . . . . ? C2 C7 C12 C15 -5.90(16) . . . . ? C5 C6 C16 C17 73.23(14) . . . . ? C1 C6 C16 C17 -109.29(13) . . . . ? C5 C6 C16 C21 -98.60(13) . . . . ? C1 C6 C16 C21 78.88(15) . . . . ? C21 C16 C17 C18 -2.58(18) . . . . ? C6 C16 C17 C18 -174.44(11) . . . . ? C21 C16 C17 C22 176.12(11) . . . . ? C6 C16 C17 C22 4.26(17) . . . . ? C16 C17 C18 C19 0.7(2) . . . . ? C22 C17 C18 C19 -178.05(13) . . . . ? C17 C18 C19 C20 0.9(2) . . . . ? C17 C18 C19 C23 -179.48(15) . . . . ? C18 C19 C20 C21 -0.5(2) . . . . ? C23 C19 C20 C21 179.82(15) . . . . ? C19 C20 C21 C16 -1.4(2) . . . . ? C19 C20 C21 C24 177.47(13) . . . . ? C17 C16 C21 C20 2.90(18) . . . . ? C6 C16 C21 C20 174.79(11) . . . . ? C17 C16 C21 C24 -175.90(11) . . . . ? C6 C16 C21 C24 -4.00(17) . . . . ? C27 N1 C25 C26 59.41(15) . . . . ? P1 N1 C25 C26 -148.98(10) . . . . ? C25 N1 C27 C28 55.29(15) . . . . ? P1 N1 C27 C28 -93.14(12) . . . . ? C31B N2 C29 C30 -78.8(3) . . . . ? C31A N2 C29 C30 -55.8(2) . . . . ? P1 N2 C29 C30 117.03(15) . . . . ? C29 N2 C31A C32A -78.3(4) . . . . ? P1 N2 C31A C32A 107.6(4) . . . . ? C29 N2 C31B C32B -173.7(5) . . . . ? P1 N2 C31B C32B -9.9(7) . . . . ?