#------------------------------------------------------------------------------ #$Date: 2020-10-06 12:02:34 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257564 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705206.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_7705206 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_sum 'C64 H90 Ag2 Cl2 N4 P2' _chemical_formula_weight 1263.97 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _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 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.419(3) _cell_length_b 15.663(3) _cell_length_c 24.142(5) _cell_measurement_reflns_used 5498 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 28.94 _cell_measurement_theta_min 1.66 _cell_volume 6209(2) _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_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'STOE-IPDS II' _diffrn_measurement_method 'omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0438 _diffrn_reflns_av_unetI/netI 0.0208 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 104968 _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 28.000 _diffrn_reflns_theta_min 1.687 _exptl_absorpt_coefficient_mu 0.810 _exptl_absorpt_correction_T_max 0.836 _exptl_absorpt_correction_T_min 0.702 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'LANA (Stoe & Cie, 2012)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.352 _exptl_crystal_description block _exptl_crystal_F_000 2640 _exptl_crystal_size_max 0.470 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.230 _refine_diff_density_max 0.697 _refine_diff_density_min -0.390 _refine_diff_density_rms 0.071 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.929 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 466 _refine_ls_number_reflns 7490 _refine_ls_number_restraints 96 _refine_ls_restrained_S_all 0.926 _refine_ls_R_factor_all 0.0386 _refine_ls_R_factor_gt 0.0291 _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^)+(0.0547P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0749 _refine_ls_wR_factor_ref 0.0771 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5706 _reflns_number_total 7490 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02435j2.cif _cod_data_source_block ks1501_TerP_NEt2_2_Ag_Cl_2_cmp6b _cod_depositor_comments 'Adding full bibliography for 7705201--7705209.cif.' _cod_database_code 7705206 _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 0.702 _shelx_estimated_absorpt_t_max 0.836 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL shelxt_a.res in Pbca CELL 0.71073 16.4190 15.6630 24.1420 90.000 90.000 90.000 ZERR 4.00 0.0033 0.0031 0.0048 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N P CL AG UNIT 256 360 16 8 8 8 MERG 2 OMIT -3.00 56.00 SIMU C7B > C15B DELU C7B > C15B FMAP 2 PLAN 20 SIZE 0.230 0.400 0.470 ACTA BOND $H CONF LIST 6 L.S. 16 TEMP -123.15 WGHT 0.054700 FVAR 0.06935 0.53773 0.76712 0.78875 C1 1 0.333996 0.276683 0.367107 11.00000 0.03647 0.02374 = 0.03826 -0.00372 0.00077 -0.00132 C2 1 0.308651 0.227392 0.413168 11.00000 0.05203 0.03150 = 0.04149 -0.00091 0.00188 -0.00452 C3 1 0.234989 0.183977 0.412693 11.00000 0.05902 0.03637 = 0.05618 0.00530 0.00882 -0.01231 AFIX 43 H3 2 0.219125 0.151718 0.444221 11.00000 -1.20000 AFIX 0 C4 1 0.184841 0.186982 0.367411 11.00000 0.04558 0.03682 = 0.07690 0.00561 0.00060 -0.01290 AFIX 43 H4 2 0.135652 0.155066 0.366659 11.00000 -1.20000 AFIX 0 C5 1 0.206790 0.236780 0.323213 11.00000 0.03973 0.03384 = 0.06373 0.00147 -0.00788 -0.00434 AFIX 43 H5 2 0.171338 0.239937 0.292182 11.00000 -1.20000 AFIX 0 C6 1 0.279674 0.283195 0.322191 11.00000 0.03536 0.02469 = 0.04567 -0.00276 -0.00095 -0.00075 PART 1 SAME C7B > C15B C7A 1 0.353388 0.223473 0.465218 41.00000 0.06013 0.04086 = 0.04219 0.00963 0.00379 -0.00616 C8A 1 0.346608 0.289767 0.502880 41.00000 0.05767 0.04959 = 0.03814 0.00727 0.00632 -0.01666 C9A 1 0.390654 0.285145 0.551641 41.00000 0.06270 0.07579 = 0.04252 0.00080 0.00489 -0.02550 AFIX 43 H9A 2 0.388386 0.331408 0.577041 41.00000 -1.20000 AFIX 0 C10A 1 0.438384 0.213976 0.564356 41.00000 0.06332 0.09111 = 0.04203 0.01996 -0.00139 -0.02411 C11A 1 0.439155 0.146794 0.528928 41.00000 0.08756 0.06926 = 0.05418 0.02130 -0.00701 -0.00149 AFIX 43 H11A 2 0.470803 0.097870 0.537741 41.00000 -1.20000 AFIX 0 C12A 1 0.394714 0.148047 0.480123 41.00000 0.08506 0.05297 = 0.04778 0.00926 -0.00474 -0.00207 C13A 1 0.286145 0.361575 0.494220 41.00000 0.06419 0.06009 = 0.05089 -0.01398 0.01531 -0.00669 AFIX 137 H13A 2 0.230604 0.338996 0.496748 41.00000 -1.50000 H13B 2 0.294540 0.386922 0.457549 41.00000 -1.50000 H13C 2 0.294172 0.405265 0.522760 41.00000 -1.50000 AFIX 0 C14A 1 0.489638 0.210908 0.617005 41.00000 0.07693 0.13896 = 0.05760 0.01412 -0.01578 -0.02338 AFIX 137 H14A 2 0.483068 0.155120 0.634831 41.00000 -1.50000 H14B 2 0.471694 0.255917 0.642425 41.00000 -1.50000 H14C 2 0.547085 0.219716 0.607589 41.00000 -1.50000 AFIX 0 C15A 1 0.390715 0.068276 0.445198 41.00000 0.13893 0.04992 = 0.07481 0.01162 -0.01854 0.03302 AFIX 137 H15A 2 0.445261 0.043331 0.442079 41.00000 -1.50000 H15B 2 0.370371 0.082695 0.408200 41.00000 -1.50000 H15C 2 0.353916 0.026987 0.462630 41.00000 -1.50000 AFIX 0 PART 2 C7B 1 0.365241 0.210230 0.466727 -41.00000 0.07261 0.03262 = 0.02920 -0.00395 -0.02216 -0.02297 C8B 1 0.408835 0.136403 0.471916 -41.00000 0.06189 0.06303 = 0.05356 -0.00204 -0.03296 0.00480 C9B 1 0.453153 0.123905 0.521470 -41.00000 0.08619 0.11168 = 0.07017 0.00728 -0.05274 -0.01465 AFIX 43 H9B 2 0.477049 0.069905 0.529015 -41.00000 -1.20000 AFIX 0 C10B 1 0.461919 0.190507 0.559296 -41.00000 0.08436 0.14179 = 0.05943 0.00269 -0.03872 -0.04425 C11B 1 0.417289 0.261819 0.554634 -41.00000 0.11409 0.09595 = 0.02020 -0.00291 -0.00372 -0.07040 AFIX 43 H11B 2 0.420674 0.304680 0.582381 -41.00000 -1.20000 AFIX 0 C12B 1 0.366259 0.273309 0.509549 -41.00000 0.10535 0.04954 = 0.02019 -0.00225 0.00613 -0.03882 C13B 1 0.402330 0.058973 0.434636 -41.00000 0.09726 0.07934 = 0.13873 -0.06132 -0.04993 0.02128 AFIX 33 H13D 2 0.440224 0.014825 0.447412 -41.00000 -1.50000 H13E 2 0.346565 0.036742 0.435811 -41.00000 -1.50000 H13F 2 0.415991 0.075235 0.396555 -41.00000 -1.50000 AFIX 0 C14B 1 0.514279 0.169731 0.610747 -41.00000 0.13428 0.19081 = 0.03833 0.02758 -0.04596 -0.07589 AFIX 33 H14D 2 0.541633 0.114744 0.605359 -41.00000 -1.50000 H14E 2 0.555166 0.214599 0.615961 -41.00000 -1.50000 H14F 2 0.479245 0.166673 0.643552 -41.00000 -1.50000 AFIX 0 C15B 1 0.315097 0.349946 0.503661 -41.00000 0.09603 0.05120 = 0.06345 -0.00460 0.04962 -0.04016 AFIX 33 H15D 2 0.283609 0.346144 0.469265 -41.00000 -1.50000 H15E 2 0.277790 0.353917 0.535243 -41.00000 -1.50000 H15F 2 0.349831 0.400800 0.502557 -41.00000 -1.50000 AFIX 0 PART 0 C16 1 0.287299 0.339233 0.272458 11.00000 0.03183 0.02826 = 0.04225 -0.00136 -0.00603 -0.00172 C17 1 0.267129 0.426337 0.276763 11.00000 0.03195 0.02829 = 0.04769 -0.00283 -0.00335 -0.00051 C18 1 0.265871 0.475767 0.229087 11.00000 0.04774 0.03064 = 0.05567 0.00466 -0.00290 0.00310 AFIX 43 H18 2 0.254375 0.535008 0.232261 11.00000 -1.20000 AFIX 0 C19 1 0.280615 0.442290 0.177477 11.00000 0.05148 0.04452 = 0.05011 0.00814 -0.00337 0.00340 C20 1 0.297487 0.355591 0.173775 11.00000 0.05438 0.04810 = 0.04126 -0.00409 -0.00490 0.00181 AFIX 43 H20 2 0.306877 0.331050 0.138361 11.00000 -1.20000 AFIX 0 C21 1 0.301019 0.303726 0.220418 11.00000 0.04455 0.03154 = 0.04617 -0.00538 -0.00704 0.00131 C22 1 0.241488 0.464489 0.330865 11.00000 0.04237 0.03176 = 0.05439 -0.00674 0.00155 0.00270 AFIX 137 H22A 2 0.235292 0.526378 0.326642 11.00000 -1.50000 H22B 2 0.282956 0.452529 0.359011 11.00000 -1.50000 H22C 2 0.189429 0.439541 0.342364 11.00000 -1.50000 AFIX 0 C23 1 0.277084 0.496522 0.125820 11.00000 0.09249 0.06488 = 0.05842 0.01926 -0.00005 0.01078 AFIX 137 H23A 2 0.266611 0.556056 0.136075 11.00000 -1.50000 H23B 2 0.233207 0.475975 0.101744 11.00000 -1.50000 H23C 2 0.329141 0.492730 0.106114 11.00000 -1.50000 AFIX 0 C24 1 0.319034 0.209775 0.212887 11.00000 0.08369 0.03406 = 0.05574 -0.01096 -0.00511 0.00527 AFIX 137 H24A 2 0.287575 0.176585 0.239838 11.00000 -1.50000 H24B 2 0.377302 0.199526 0.218653 11.00000 -1.50000 H24C 2 0.303904 0.192318 0.175288 11.00000 -1.50000 AFIX 0 C25 1 0.471928 0.374864 0.266545 11.00000 0.04319 0.07699 = 0.03758 -0.01249 0.00783 -0.01157 AFIX 23 H25A 2 0.436880 0.407147 0.240569 11.00000 -1.20000 H25B 2 0.459374 0.313484 0.261762 11.00000 -1.20000 AFIX 0 C26 1 0.559996 0.389605 0.250733 11.00000 0.04635 0.09838 = 0.05053 -0.01177 0.01415 -0.00979 AFIX 137 H26A 2 0.569417 0.450839 0.245394 11.00000 -1.50000 H26B 2 0.572078 0.359111 0.216253 11.00000 -1.50000 H26C 2 0.595527 0.368414 0.280311 11.00000 -1.50000 AFIX 0 C27 1 0.448260 0.491756 0.334420 11.00000 0.05384 0.04093 = 0.04494 0.00298 -0.00121 -0.01475 AFIX 23 H27A 2 0.411131 0.501201 0.366144 11.00000 -1.20000 H27B 2 0.424307 0.521042 0.301936 11.00000 -1.20000 AFIX 0 C28 1 0.529682 0.533828 0.347620 11.00000 0.06890 0.06975 = 0.07672 -0.00785 0.00608 -0.03605 AFIX 137 H28A 2 0.557046 0.501867 0.377141 11.00000 -1.50000 H28B 2 0.520403 0.592704 0.359823 11.00000 -1.50000 H28C 2 0.563950 0.533965 0.314384 11.00000 -1.50000 AFIX 0 PART 1 C29A 1 0.484633 0.170547 0.337719 31.00000 0.06020 0.03618 = 0.05701 -0.00817 0.01015 0.01219 AFIX 23 H29A 2 0.429225 0.171989 0.321572 31.00000 -1.20000 H29B 2 0.486784 0.122510 0.364330 31.00000 -1.20000 AFIX 0 C30A 1 0.546424 0.154579 0.291467 31.00000 0.08159 0.06856 = 0.08722 -0.03016 0.02460 0.02199 AFIX 137 H30A 2 0.544808 0.202042 0.265040 31.00000 -1.50000 H30B 2 0.532897 0.101258 0.272325 31.00000 -1.50000 H30C 2 0.601165 0.150206 0.307397 31.00000 -1.50000 AFIX 0 PART 2 C29B 1 0.498262 0.190070 0.313061 -31.00000 0.05432 0.06944 = 0.06508 -0.02976 -0.00183 0.00681 AFIX 23 H29C 2 0.441592 0.171968 0.305431 -31.00000 -1.20000 H29D 2 0.517455 0.223763 0.280915 -31.00000 -1.20000 AFIX 0 C30B 1 0.550101 0.113385 0.319064 -31.00000 0.10294 0.06775 = 0.08940 -0.03442 -0.00682 0.02911 AFIX 137 H30D 2 0.558763 0.101462 0.358475 -31.00000 -1.50000 H30E 2 0.602728 0.123444 0.301058 -31.00000 -1.50000 H30F 2 0.523157 0.064443 0.301634 -31.00000 -1.50000 AFIX 0 PART 1 C31A 1 0.587489 0.275895 0.379221 21.00000 0.03614 0.05627 = 0.07992 -0.01285 -0.01102 0.01560 AFIX 23 H31A 2 0.623488 0.260021 0.347978 21.00000 -1.20000 H31B 2 0.590960 0.338387 0.384898 21.00000 -1.20000 AFIX 0 C32A 1 0.612304 0.229487 0.430798 21.00000 0.07605 0.07015 = 0.09878 -0.00331 -0.04482 0.02456 AFIX 137 H32A 2 0.572842 0.241186 0.460292 21.00000 -1.50000 H32B 2 0.666404 0.248939 0.442407 21.00000 -1.50000 H32C 2 0.613897 0.167981 0.423429 21.00000 -1.50000 AFIX 0 PART 2 C31B 1 0.560909 0.231976 0.414192 -21.00000 0.04327 0.04420 = 0.05469 0.00832 0.00033 0.01182 AFIX 23 H31C 2 0.539702 0.253613 0.449921 -21.00000 -1.20000 H31D 2 0.571446 0.169991 0.417801 -21.00000 -1.20000 AFIX 0 C32B 1 0.637674 0.278489 0.398312 -21.00000 0.04180 0.07324 = 0.06647 0.00426 -0.00162 0.00874 AFIX 137 H32D 2 0.659479 0.254189 0.363971 -21.00000 -1.50000 H32E 2 0.678033 0.272442 0.427961 -21.00000 -1.50000 H32F 2 0.625483 0.339117 0.392668 -21.00000 -1.50000 AFIX 0 PART 0 N1 3 0.450919 0.399490 0.322671 11.00000 0.03698 0.04636 = 0.03381 -0.00479 0.00574 -0.00877 N2 3 0.499171 0.249274 0.367014 11.00000 0.04431 0.05557 = 0.07383 -0.02791 -0.01686 0.01992 P002 4 0.434592 0.330849 0.374431 11.00000 0.03033 0.03172 = 0.03526 -0.00598 -0.00129 0.00167 CL1 5 0.591374 0.440332 0.512653 11.00000 0.05262 0.04740 = 0.07081 -0.02129 -0.02943 0.01681 AG1 6 0.466158 0.411748 0.456274 11.00000 0.04501 0.04328 = 0.03651 -0.00815 -0.00510 -0.00314 HKLF 4 REM shelxt_a.res in Pbca REM R1 = 0.0291 for 5706 Fo > 4sig(Fo) and 0.0386 for all 7490 data REM 466 parameters refined using 96 restraints END WGHT 0.0547 0.0000 REM Highest difference peak 0.697, deepest hole -0.390, 1-sigma level 0.071 Q1 1 0.4338 0.4428 0.4415 11.00000 0.05 0.70 Q2 1 0.4998 0.4052 0.4312 11.00000 0.05 0.53 Q3 1 0.4183 0.3866 0.4396 11.00000 0.05 0.48 Q4 1 0.5156 0.4360 0.4773 11.00000 0.05 0.47 Q5 1 0.5822 0.4614 0.4891 11.00000 0.05 0.45 Q6 1 0.6233 0.4193 0.5043 11.00000 0.05 0.43 Q7 1 0.5615 0.4127 0.5145 11.00000 0.05 0.39 Q8 1 0.4123 0.3756 0.4692 11.00000 0.05 0.39 Q9 1 0.3790 0.3013 0.3733 11.00000 0.05 0.38 Q10 1 0.5264 0.3886 0.4677 11.00000 0.05 0.37 Q11 1 0.4683 0.2817 0.3746 11.00000 0.05 0.37 Q12 1 0.4518 0.3613 0.3467 11.00000 0.05 0.35 Q13 1 0.2905 0.3163 0.2977 11.00000 0.05 0.34 Q14 1 0.5710 0.4926 0.3380 11.00000 0.05 0.34 Q15 1 0.5197 0.2397 0.3893 11.00000 0.05 0.31 Q16 1 0.4721 0.3847 0.4987 11.00000 0.05 0.31 Q17 1 0.4580 0.3623 0.4913 11.00000 0.05 0.31 Q18 1 0.4772 0.3369 0.4693 11.00000 0.05 0.30 Q19 1 0.4803 0.4541 0.3244 11.00000 0.05 0.30 Q20 1 0.3349 0.2484 0.3901 11.00000 0.05 0.30 ; _shelx_res_checksum 8427 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, 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 C1 C 0.33400(11) 0.27668(10) 0.36711(7) 0.0328(3) Uani 1 1 d . . . . . C2 C 0.30865(13) 0.22739(11) 0.41317(8) 0.0417(4) Uani 1 1 d . . . . . C3 C 0.23499(14) 0.18398(12) 0.41269(9) 0.0505(5) Uani 1 1 d . . . . . H3 H 0.2191 0.1517 0.4442 0.061 Uiso 1 1 calc R U . . . C4 C 0.18484(14) 0.18698(12) 0.36741(10) 0.0531(5) Uani 1 1 d . . . . . H4 H 0.1357 0.1551 0.3667 0.064 Uiso 1 1 calc R U . . . C5 C 0.20679(12) 0.23678(12) 0.32321(9) 0.0458(4) Uani 1 1 d . . . . . H5 H 0.1713 0.2399 0.2922 0.055 Uiso 1 1 calc R U . . . C6 C 0.27967(11) 0.28319(10) 0.32219(8) 0.0352(4) Uani 1 1 d . . . . . C7A C 0.3534(5) 0.2235(5) 0.4652(3) 0.0477(13) Uani 0.789(19) 1 d D . P A 1 C8A C 0.3466(5) 0.2898(5) 0.5029(3) 0.0485(11) Uani 0.789(19) 1 d D . P A 1 C9A C 0.3907(4) 0.2851(5) 0.5516(3) 0.0603(12) Uani 0.789(19) 1 d D . P A 1 H9A H 0.3884 0.3314 0.5770 0.072 Uiso 0.789(19) 1 calc R U P A 1 C10A C 0.4384(4) 0.2140(4) 0.5644(2) 0.0655(14) Uani 0.789(19) 1 d D . P A 1 C11A C 0.4392(5) 0.1468(4) 0.5289(3) 0.0703(15) Uani 0.789(19) 1 d D . P A 1 H11A H 0.4708 0.0979 0.5377 0.084 Uiso 0.789(19) 1 calc R U P A 1 C12A C 0.3947(6) 0.1480(5) 0.4801(3) 0.0619(18) Uani 0.789(19) 1 d D . P A 1 C13A C 0.2861(4) 0.3616(4) 0.4942(3) 0.0584(12) Uani 0.789(19) 1 d D . P A 1 H13A H 0.2306 0.3390 0.4967 0.088 Uiso 0.789(19) 1 calc R U P A 1 H13B H 0.2945 0.3869 0.4575 0.088 Uiso 0.789(19) 1 calc R U P A 1 H13C H 0.2942 0.4053 0.5228 0.088 Uiso 0.789(19) 1 calc R U P A 1 C14A C 0.4896(5) 0.2109(6) 0.6170(3) 0.091(2) Uani 0.789(19) 1 d D . P A 1 H14A H 0.4831 0.1551 0.6348 0.137 Uiso 0.789(19) 1 calc R U P A 1 H14B H 0.4717 0.2559 0.6424 0.137 Uiso 0.789(19) 1 calc R U P A 1 H14C H 0.5471 0.2197 0.6076 0.137 Uiso 0.789(19) 1 calc R U P A 1 C15A C 0.3907(7) 0.0683(4) 0.4452(3) 0.088(2) Uani 0.789(19) 1 d D . P A 1 H15A H 0.4453 0.0433 0.4421 0.132 Uiso 0.789(19) 1 calc R U P A 1 H15B H 0.3704 0.0827 0.4082 0.132 Uiso 0.789(19) 1 calc R U P A 1 H15C H 0.3539 0.0270 0.4626 0.132 Uiso 0.789(19) 1 calc R U P A 1 C7B C 0.3652(19) 0.2102(16) 0.4667(10) 0.045(5) Uani 0.211(19) 1 d D U P A 2 C8B C 0.409(2) 0.1364(19) 0.4719(12) 0.059(7) Uani 0.211(19) 1 d D U P A 2 C9B C 0.453(2) 0.124(2) 0.5215(11) 0.089(8) Uani 0.211(19) 1 d D U P A 2 H9B H 0.4770 0.0699 0.5290 0.107 Uiso 0.211(19) 1 calc R U P A 2 C10B C 0.462(2) 0.191(2) 0.5593(10) 0.095(8) Uani 0.211(19) 1 d D U P A 2 C11B C 0.417(2) 0.262(2) 0.5546(9) 0.077(7) Uani 0.211(19) 1 d D U P A 2 H11B H 0.4207 0.3047 0.5824 0.092 Uiso 0.211(19) 1 calc R U P A 2 C12B C 0.366(2) 0.2733(18) 0.5095(10) 0.058(6) Uani 0.211(19) 1 d D U P A 2 C13B C 0.402(2) 0.0590(17) 0.4346(15) 0.105(11) Uani 0.211(19) 1 d D U P A 2 H13D H 0.4402 0.0148 0.4474 0.158 Uiso 0.211(19) 1 calc R U P A 2 H13E H 0.3466 0.0367 0.4358 0.158 Uiso 0.211(19) 1 calc R U P A 2 H13F H 0.4160 0.0752 0.3966 0.158 Uiso 0.211(19) 1 calc R U P A 2 C14B C 0.514(3) 0.170(3) 0.6107(10) 0.121(12) Uani 0.211(19) 1 d D U P A 2 H14D H 0.5416 0.1147 0.6054 0.182 Uiso 0.211(19) 1 calc R U P A 2 H14E H 0.5552 0.2146 0.6160 0.182 Uiso 0.211(19) 1 calc R U P A 2 H14F H 0.4792 0.1667 0.6436 0.182 Uiso 0.211(19) 1 calc R U P A 2 C15B C 0.315(2) 0.3499(14) 0.5037(11) 0.070(6) Uani 0.211(19) 1 d D U P A 2 H15D H 0.2836 0.3461 0.4693 0.105 Uiso 0.211(19) 1 calc R U P A 2 H15E H 0.2778 0.3539 0.5352 0.105 Uiso 0.211(19) 1 calc R U P A 2 H15F H 0.3498 0.4008 0.5026 0.105 Uiso 0.211(19) 1 calc R U P A 2 C16 C 0.28730(11) 0.33923(10) 0.27246(8) 0.0341(4) Uani 1 1 d . . . . . C17 C 0.26713(11) 0.42634(10) 0.27676(8) 0.0360(4) Uani 1 1 d . . . . . C18 C 0.26587(12) 0.47577(12) 0.22909(9) 0.0447(4) Uani 1 1 d . . . . . H18 H 0.2544 0.5350 0.2323 0.054 Uiso 1 1 calc R U . . . C19 C 0.28062(14) 0.44229(13) 0.17748(9) 0.0487(5) Uani 1 1 d . . . . . C20 C 0.29749(14) 0.35559(13) 0.17378(8) 0.0479(5) Uani 1 1 d . . . . . H20 H 0.3069 0.3310 0.1384 0.057 Uiso 1 1 calc R U . . . C21 C 0.30102(12) 0.30373(11) 0.22042(8) 0.0408(4) Uani 1 1 d . . . . . C22 C 0.24149(12) 0.46449(11) 0.33086(8) 0.0428(4) Uani 1 1 d . . . . . H22A H 0.2353 0.5264 0.3266 0.064 Uiso 1 1 calc R U . . . H22B H 0.2830 0.4525 0.3590 0.064 Uiso 1 1 calc R U . . . H22C H 0.1894 0.4395 0.3424 0.064 Uiso 1 1 calc R U . . . C23 C 0.27708(19) 0.49652(17) 0.12582(11) 0.0719(7) Uani 1 1 d . . . . . H23A H 0.2666 0.5561 0.1361 0.108 Uiso 1 1 calc R U . . . H23B H 0.2332 0.4760 0.1017 0.108 Uiso 1 1 calc R U . . . H23C H 0.3291 0.4927 0.1061 0.108 Uiso 1 1 calc R U . . . C24 C 0.31903(17) 0.20977(12) 0.21289(10) 0.0578(6) Uani 1 1 d . . . . . H24A H 0.2876 0.1766 0.2398 0.087 Uiso 1 1 calc R U . . . H24B H 0.3773 0.1995 0.2187 0.087 Uiso 1 1 calc R U . . . H24C H 0.3039 0.1923 0.1753 0.087 Uiso 1 1 calc R U . . . C25 C 0.47193(13) 0.37486(17) 0.26655(9) 0.0526(5) Uani 1 1 d . . . . . H25A H 0.4369 0.4071 0.2406 0.063 Uiso 1 1 calc R U . . . H25B H 0.4594 0.3135 0.2618 0.063 Uiso 1 1 calc R U . . . C26 C 0.56000(15) 0.38961(19) 0.25073(11) 0.0651(6) Uani 1 1 d . . . . . H26A H 0.5694 0.4508 0.2454 0.098 Uiso 1 1 calc R U . . . H26B H 0.5721 0.3591 0.2163 0.098 Uiso 1 1 calc R U . . . H26C H 0.5955 0.3684 0.2803 0.098 Uiso 1 1 calc R U . . . C27 C 0.44826(13) 0.49176(12) 0.33442(9) 0.0466(5) Uani 1 1 d . . . . . H27A H 0.4111 0.5012 0.3661 0.056 Uiso 1 1 calc R U . . . H27B H 0.4243 0.5210 0.3019 0.056 Uiso 1 1 calc R U . . . C28 C 0.52968(16) 0.53383(18) 0.34762(13) 0.0718(7) Uani 1 1 d . . . . . H28A H 0.5570 0.5019 0.3771 0.108 Uiso 1 1 calc R U . . . H28B H 0.5204 0.5927 0.3598 0.108 Uiso 1 1 calc R U . . . H28C H 0.5639 0.5340 0.3144 0.108 Uiso 1 1 calc R U . . . C29A C 0.4846(3) 0.1705(3) 0.3377(3) 0.0511(10) Uani 0.767(15) 1 d . . P B 1 H29A H 0.4292 0.1720 0.3216 0.061 Uiso 0.767(15) 1 calc R U P B 1 H29B H 0.4868 0.1225 0.3643 0.061 Uiso 0.767(15) 1 calc R U P B 1 C30A C 0.5464(3) 0.1546(4) 0.2915(3) 0.0791(18) Uani 0.767(15) 1 d . . P B 1 H30A H 0.5448 0.2020 0.2650 0.119 Uiso 0.767(15) 1 calc R U P B 1 H30B H 0.5329 0.1013 0.2723 0.119 Uiso 0.767(15) 1 calc R U P B 1 H30C H 0.6012 0.1502 0.3074 0.119 Uiso 0.767(15) 1 calc R U P B 1 C29B C 0.4983(10) 0.1901(14) 0.3131(10) 0.063(5) Uani 0.233(15) 1 d . . P B 2 H29C H 0.4416 0.1720 0.3054 0.076 Uiso 0.233(15) 1 calc R U P B 2 H29D H 0.5175 0.2238 0.2809 0.076 Uiso 0.233(15) 1 calc R U P B 2 C30B C 0.5501(11) 0.1134(15) 0.3191(11) 0.087(6) Uani 0.233(15) 1 d . . P B 2 H30D H 0.5588 0.1015 0.3585 0.130 Uiso 0.233(15) 1 calc R U P B 2 H30E H 0.6027 0.1234 0.3011 0.130 Uiso 0.233(15) 1 calc R U P B 2 H30F H 0.5232 0.0644 0.3016 0.130 Uiso 0.233(15) 1 calc R U P B 2 C31A C 0.5875(3) 0.2759(3) 0.3792(2) 0.0574(16) Uani 0.538(8) 1 d . . P B 1 H31A H 0.6235 0.2600 0.3480 0.069 Uiso 0.538(8) 1 calc R U P B 1 H31B H 0.5910 0.3384 0.3849 0.069 Uiso 0.538(8) 1 calc R U P B 1 C32A C 0.6123(4) 0.2295(4) 0.4308(3) 0.082(2) Uani 0.538(8) 1 d . . P B 1 H32A H 0.5728 0.2412 0.4603 0.122 Uiso 0.538(8) 1 calc R U P B 1 H32B H 0.6664 0.2489 0.4424 0.122 Uiso 0.538(8) 1 calc R U P B 1 H32C H 0.6139 0.1680 0.4234 0.122 Uiso 0.538(8) 1 calc R U P B 1 C31B C 0.5609(3) 0.2320(3) 0.4142(2) 0.0474(16) Uani 0.462(8) 1 d . . P B 2 H31C H 0.5397 0.2536 0.4499 0.057 Uiso 0.462(8) 1 calc R U P B 2 H31D H 0.5714 0.1700 0.4178 0.057 Uiso 0.462(8) 1 calc R U P B 2 C32B C 0.6377(4) 0.2785(4) 0.3983(3) 0.0605(18) Uani 0.462(8) 1 d . . P B 2 H32D H 0.6595 0.2542 0.3640 0.091 Uiso 0.462(8) 1 calc R U P B 2 H32E H 0.6780 0.2724 0.4280 0.091 Uiso 0.462(8) 1 calc R U P B 2 H32F H 0.6255 0.3391 0.3927 0.091 Uiso 0.462(8) 1 calc R U P B 2 N1 N 0.45092(9) 0.39949(10) 0.32267(7) 0.0390(3) Uani 1 1 d . . . . . N2 N 0.49917(12) 0.24927(12) 0.36701(8) 0.0579(5) Uani 1 1 d . . . . . P002 P 0.43459(3) 0.33085(3) 0.37443(2) 0.03244(10) Uani 1 1 d . . . . . Cl1 Cl 0.59137(3) 0.44033(3) 0.51265(3) 0.05694(15) Uani 1 1 d . . . . . Ag1 Ag 0.46616(2) 0.41175(2) 0.45627(2) 0.04160(6) Uani 1 1 d . . . . . 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 C1 0.0365(9) 0.0237(7) 0.0383(9) -0.0037(6) 0.0008(7) -0.0013(6) C2 0.0520(11) 0.0315(8) 0.0415(10) -0.0009(7) 0.0019(8) -0.0045(8) C3 0.0590(13) 0.0364(9) 0.0562(12) 0.0053(9) 0.0088(10) -0.0123(9) C4 0.0456(12) 0.0368(10) 0.0769(15) 0.0056(10) 0.0006(11) -0.0129(8) C5 0.0397(10) 0.0338(9) 0.0637(13) 0.0015(8) -0.0079(9) -0.0043(8) C6 0.0354(9) 0.0247(7) 0.0457(10) -0.0028(7) -0.0009(7) -0.0008(6) C7A 0.060(3) 0.041(2) 0.042(2) 0.0096(16) 0.0038(19) -0.0062(18) C8A 0.058(3) 0.050(3) 0.038(2) 0.0073(19) 0.0063(16) -0.0167(19) C9A 0.063(3) 0.076(3) 0.043(2) 0.001(2) 0.0049(17) -0.026(2) C10A 0.063(3) 0.091(4) 0.042(2) 0.020(2) -0.0014(18) -0.024(3) C11A 0.088(4) 0.069(3) 0.054(2) 0.021(2) -0.007(2) -0.001(2) C12A 0.085(5) 0.053(3) 0.048(2) 0.009(2) -0.005(2) -0.002(2) C13A 0.064(3) 0.060(2) 0.051(2) -0.0140(16) 0.015(2) -0.007(2) C14A 0.077(4) 0.139(6) 0.058(3) 0.014(3) -0.016(2) -0.023(3) C15A 0.139(6) 0.050(3) 0.075(3) 0.012(3) -0.019(3) 0.033(3) C7B 0.073(12) 0.033(7) 0.029(7) -0.004(5) -0.022(7) -0.023(6) C8B 0.062(12) 0.063(10) 0.054(11) -0.002(7) -0.033(11) 0.005(7) C9B 0.086(14) 0.112(15) 0.070(11) 0.007(9) -0.053(11) -0.015(11) C10B 0.084(16) 0.142(17) 0.059(10) 0.003(10) -0.039(11) -0.044(12) C11B 0.11(2) 0.096(15) 0.020(6) -0.003(9) -0.004(10) -0.070(11) C12B 0.105(18) 0.050(10) 0.020(7) -0.002(7) 0.006(8) -0.039(8) C13B 0.097(18) 0.079(13) 0.14(2) -0.061(14) -0.050(16) 0.021(11) C14B 0.13(3) 0.19(3) 0.038(9) 0.028(13) -0.046(13) -0.076(18) C15B 0.096(16) 0.051(8) 0.063(11) -0.005(7) 0.050(10) -0.040(8) C16 0.0318(9) 0.0283(8) 0.0422(9) -0.0014(7) -0.0060(7) -0.0017(6) C17 0.0320(9) 0.0283(8) 0.0477(10) -0.0028(7) -0.0033(7) -0.0005(6) C18 0.0477(11) 0.0306(8) 0.0557(11) 0.0047(8) -0.0029(9) 0.0031(8) C19 0.0515(12) 0.0445(10) 0.0501(11) 0.0081(9) -0.0034(9) 0.0034(9) C20 0.0544(13) 0.0481(11) 0.0413(10) -0.0041(8) -0.0049(9) 0.0018(9) C21 0.0446(10) 0.0315(8) 0.0462(10) -0.0054(7) -0.0070(8) 0.0013(7) C22 0.0424(10) 0.0318(8) 0.0544(11) -0.0067(8) 0.0016(9) 0.0027(7) C23 0.092(2) 0.0649(15) 0.0584(14) 0.0193(12) 0.0000(13) 0.0108(14) C24 0.0837(17) 0.0341(10) 0.0557(13) -0.0110(9) -0.0051(12) 0.0053(10) C25 0.0432(12) 0.0770(15) 0.0376(10) -0.0125(10) 0.0078(8) -0.0116(10) C26 0.0464(12) 0.0984(18) 0.0505(13) -0.0118(13) 0.0141(10) -0.0098(13) C27 0.0538(12) 0.0409(10) 0.0449(11) 0.0030(8) -0.0012(9) -0.0148(9) C28 0.0689(17) 0.0697(16) 0.0767(17) -0.0078(13) 0.0061(13) -0.0360(13) C29A 0.060(2) 0.0362(16) 0.057(3) -0.0082(15) 0.0102(19) 0.0122(14) C30A 0.082(3) 0.069(3) 0.087(4) -0.030(3) 0.025(2) 0.022(2) C29B 0.054(8) 0.069(9) 0.065(10) -0.030(8) -0.002(7) 0.007(7) C30B 0.103(11) 0.068(11) 0.089(13) -0.034(10) -0.007(9) 0.029(8) C31A 0.036(3) 0.056(3) 0.080(3) -0.013(2) -0.011(2) 0.0156(18) C32A 0.076(4) 0.070(3) 0.099(4) -0.003(3) -0.045(4) 0.025(3) C31B 0.043(3) 0.044(2) 0.055(3) 0.008(2) 0.000(2) 0.012(2) C32B 0.042(4) 0.073(4) 0.066(3) 0.004(3) -0.002(3) 0.009(3) N1 0.0370(9) 0.0464(9) 0.0338(8) -0.0048(6) 0.0057(6) -0.0088(6) N2 0.0443(10) 0.0556(10) 0.0738(13) -0.0279(9) -0.0169(9) 0.0199(8) P002 0.0303(2) 0.0317(2) 0.0353(2) -0.00598(17) -0.00129(18) 0.00167(17) Cl1 0.0526(3) 0.0474(3) 0.0708(3) -0.0213(2) -0.0294(3) 0.0168(2) Ag1 0.04501(9) 0.04328(9) 0.03651(8) -0.00815(6) -0.00510(6) -0.00314(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 '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 C6 C1 C2 117.27(16) . . ? C6 C1 P002 126.95(13) . . ? C2 C1 P002 115.70(14) . . ? C3 C2 C1 121.12(19) . . ? C3 C2 C7A 115.2(4) . . ? C1 C2 C7A 123.5(4) . . ? C3 C2 C7B 115.3(12) . . ? C1 C2 C7B 123.4(12) . . ? C4 C3 C2 120.92(19) . . ? C4 C3 H3 119.5 . . ? C2 C3 H3 119.5 . . ? C3 C4 C5 118.89(19) . . ? C3 C4 H4 120.6 . . ? C5 C4 H4 120.6 . . ? C4 C5 C6 122.3(2) . . ? C4 C5 H5 118.9 . . ? C6 C5 H5 118.9 . . ? C5 C6 C1 119.35(17) . . ? C5 C6 C16 113.03(16) . . ? C1 C6 C16 127.52(15) . . ? C8A C7A C12A 120.0(5) . . ? C8A C7A C2 119.6(5) . . ? C12A C7A C2 119.9(5) . . ? C9A C8A C7A 118.5(5) . . ? C9A C8A C13A 119.9(5) . . ? C7A C8A C13A 121.3(5) . . ? C8A C9A C10A 121.5(5) . . ? C8A C9A H9A 119.3 . . ? C10A C9A H9A 119.3 . . ? C11A C10A C9A 119.1(4) . . ? C11A C10A C14A 119.7(5) . . ? C9A C10A C14A 121.2(5) . . ? C10A C11A C12A 121.3(5) . . ? C10A C11A H11A 119.3 . . ? C12A C11A H11A 119.3 . . ? C11A C12A C7A 118.8(5) . . ? C11A C12A C15A 119.1(5) . . ? C7A C12A C15A 122.0(5) . . ? C8A C13A H13A 109.5 . . ? C8A C13A H13B 109.5 . . ? H13A C13A H13B 109.5 . . ? C8A C13A H13C 109.5 . . ? H13A C13A H13C 109.5 . . ? H13B C13A H13C 109.5 . . ? C10A C14A H14A 109.5 . . ? C10A C14A H14B 109.5 . . ? H14A C14A H14B 109.5 . . ? C10A C14A H14C 109.5 . . ? H14A C14A H14C 109.5 . . ? H14B C14A H14C 109.5 . . ? C12A C15A H15A 109.5 . . ? C12A C15A H15B 109.5 . . ? H15A C15A H15B 109.5 . . ? C12A C15A H15C 109.5 . . ? H15A C15A H15C 109.5 . . ? H15B C15A H15C 109.5 . . ? C8B C7B C12B 120.8(15) . . ? C8B C7B C2 121.1(13) . . ? C12B C7B C2 118.1(15) . . ? C7B C8B C9B 117.7(16) . . ? C7B C8B C13B 125.9(17) . . ? C9B C8B C13B 115.4(19) . . ? C10B C9B C8B 120.3(17) . . ? C10B C9B H9B 119.9 . . ? C8B C9B H9B 119.9 . . ? C11B C10B C9B 120.8(15) . . ? C11B C10B C14B 123.2(17) . . ? C9B C10B C14B 115.2(17) . . ? C10B C11B C12B 120.3(16) . . ? C10B C11B H11B 119.8 . . ? C12B C11B H11B 119.8 . . ? C11B C12B C7B 119.0(15) . . ? C11B C12B C15B 121.8(16) . . ? C7B C12B C15B 119.1(15) . . ? C8B C13B H13D 109.5 . . ? C8B C13B H13E 109.5 . . ? H13D C13B H13E 109.5 . . ? C8B C13B H13F 109.5 . . ? H13D C13B H13F 109.5 . . ? H13E C13B H13F 109.5 . . ? C10B C14B H14D 109.5 . . ? C10B C14B H14E 109.5 . . ? H14D C14B H14E 109.5 . . ? C10B C14B H14F 109.5 . . ? H14D C14B H14F 109.5 . . ? H14E C14B H14F 109.5 . . ? C12B C15B H15D 109.5 . . ? C12B C15B H15E 109.5 . . ? H15D C15B H15E 109.5 . . ? C12B C15B H15F 109.5 . . ? H15D C15B H15F 109.5 . . ? H15E C15B H15F 109.5 . . ? C21 C16 C17 119.46(17) . . ? C21 C16 C6 120.30(15) . . ? C17 C16 C6 119.39(16) . . ? C18 C17 C16 118.89(17) . . ? C18 C17 C22 119.80(16) . . ? C16 C17 C22 121.16(16) . . ? C19 C18 C17 122.48(17) . . ? C19 C18 H18 118.8 . . ? C17 C18 H18 118.8 . . ? C18 C19 C20 117.83(18) . . ? C18 C19 C23 121.9(2) . . ? C20 C19 C23 120.3(2) . . ? C19 C20 C21 121.85(19) . . ? C19 C20 H20 119.1 . . ? C21 C20 H20 119.1 . . ? C20 C21 C16 119.40(17) . . ? C20 C21 C24 118.66(18) . . ? C16 C21 C24 121.93(18) . . ? 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 114.98(18) . . ? N1 C25 H25A 108.5 . . ? C26 C25 H25A 108.5 . . ? N1 C25 H25B 108.5 . . ? C26 C25 H25B 108.5 . . ? H25A C25 H25B 107.5 . . ? 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 116.0(2) . . ? N1 C27 H27A 108.3 . . ? C28 C27 H27A 108.3 . . ? N1 C27 H27B 108.3 . . ? C28 C27 H27B 108.3 . . ? H27A C27 H27B 107.4 . . ? 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 C29A C30A 112.8(4) . . ? N2 C29A H29A 109.0 . . ? C30A C29A H29A 109.0 . . ? N2 C29A H29B 109.0 . . ? C30A C29A H29B 109.0 . . ? H29A C29A H29B 107.8 . . ? C29A C30A H30A 109.5 . . ? C29A C30A H30B 109.5 . . ? H30A C30A H30B 109.5 . . ? C29A C30A H30C 109.5 . . ? H30A C30A H30C 109.5 . . ? H30B C30A H30C 109.5 . . ? C30B C29B N2 112.7(18) . . ? C30B C29B H29C 109.1 . . ? N2 C29B H29C 109.1 . . ? C30B C29B H29D 109.1 . . ? N2 C29B H29D 109.1 . . ? H29C C29B H29D 107.8 . . ? C29B C30B H30D 109.5 . . ? C29B C30B H30E 109.5 . . ? H30D C30B H30E 109.5 . . ? C29B C30B H30F 109.5 . . ? H30D C30B H30F 109.5 . . ? H30E C30B H30F 109.5 . . ? C32A C31A N2 106.5(5) . . ? C32A C31A H31A 110.4 . . ? N2 C31A H31A 110.4 . . ? C32A C31A H31B 110.4 . . ? N2 C31A H31B 110.4 . . ? H31A C31A H31B 108.6 . . ? 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 . . ? C32B C31B N2 106.0(4) . . ? C32B C31B H31C 110.5 . . ? N2 C31B H31C 110.5 . . ? C32B C31B H31D 110.5 . . ? N2 C31B H31D 110.5 . . ? H31C C31B H31D 108.7 . . ? 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 . . ? C25 N1 C27 116.60(17) . . ? C25 N1 P002 124.47(15) . . ? C27 N1 P002 118.86(13) . . ? C29A N2 C31A 118.8(3) . . ? C31B N2 C29B 120.2(7) . . ? C29A N2 P002 127.0(2) . . ? C31A N2 P002 111.77(19) . . ? C31B N2 P002 118.1(2) . . ? C29B N2 P002 121.7(7) . . ? N2 P002 N1 108.08(10) . . ? N2 P002 C1 101.77(9) . . ? N1 P002 C1 111.35(8) . . ? N2 P002 Ag1 110.77(7) . . ? N1 P002 Ag1 103.95(6) . . ? C1 P002 Ag1 120.57(6) . . ? Ag1 Cl1 Ag1 91.017(18) . 5_666 ? P002 Ag1 Cl1 135.850(19) . . ? P002 Ag1 Cl1 128.730(18) . 5_666 ? Cl1 Ag1 Cl1 88.982(18) . 5_666 ? 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 C1 C6 1.408(2) . ? C1 C2 1.416(3) . ? C1 P002 1.8652(18) . ? C2 C3 1.388(3) . ? C2 C7A 1.457(7) . ? C2 C7B 1.61(2) . ? C3 C4 1.369(3) . ? C3 H3 0.9500 . ? C4 C5 1.370(3) . ? C4 H4 0.9500 . ? C5 C6 1.400(3) . ? C5 H5 0.9500 . ? C6 C16 1.493(2) . ? C7A C8A 1.385(7) . ? C7A C12A 1.409(7) . ? C8A C9A 1.383(6) . ? C8A C13A 1.515(6) . ? C9A C10A 1.397(7) . ? C9A H9A 0.9500 . ? C10A C11A 1.356(7) . ? C10A C14A 1.525(6) . ? C11A C12A 1.386(7) . ? C11A H11A 0.9500 . ? C12A C15A 1.509(7) . ? C13A H13A 0.9800 . ? C13A H13B 0.9800 . ? C13A H13C 0.9800 . ? C14A H14A 0.9800 . ? C14A H14B 0.9800 . ? C14A H14C 0.9800 . ? C15A H15A 0.9800 . ? C15A H15B 0.9800 . ? C15A H15C 0.9800 . ? C7B C8B 1.366(18) . ? C7B C12B 1.430(17) . ? C8B C9B 1.414(17) . ? C8B C13B 1.514(17) . ? C9B C10B 1.394(18) . ? C9B H9B 0.9500 . ? C10B C11B 1.341(18) . ? C10B C14B 1.545(15) . ? C11B C12B 1.385(17) . ? C11B H11B 0.9500 . ? C12B C15B 1.472(17) . ? C13B H13D 0.9800 . ? C13B H13E 0.9800 . ? C13B H13F 0.9800 . ? C14B H14D 0.9800 . ? C14B H14E 0.9800 . ? C14B H14F 0.9800 . ? C15B H15D 0.9800 . ? C15B H15E 0.9800 . ? C15B H15F 0.9800 . ? C16 C21 1.392(3) . ? C16 C17 1.408(2) . ? C17 C18 1.387(3) . ? C17 C22 1.497(3) . ? C18 C19 1.373(3) . ? C18 H18 0.9500 . ? C19 C20 1.389(3) . ? C19 C23 1.510(3) . ? C20 C21 1.390(3) . ? C20 H20 0.9500 . ? C21 C24 1.512(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 N1 1.450(2) . ? C25 C26 1.513(3) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 N1 1.473(2) . ? C27 C28 1.524(3) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29A N2 1.441(4) . ? C29A C30A 1.529(8) . ? C29A H29A 0.9900 . ? C29A H29B 0.9900 . ? C30A H30A 0.9800 . ? C30A H30B 0.9800 . ? C30A H30C 0.9800 . ? C29B C30B 1.48(3) . ? C29B N2 1.599(15) . ? C29B H29C 0.9900 . ? C29B H29D 0.9900 . ? C30B H30D 0.9800 . ? C30B H30E 0.9800 . ? C30B H30F 0.9800 . ? C31A C32A 1.498(9) . ? C31A N2 1.537(5) . ? C31A H31A 0.9900 . ? C31A H31B 0.9900 . ? C32A H32A 0.9800 . ? C32A H32B 0.9800 . ? C32A H32C 0.9800 . ? C31B C32B 1.505(9) . ? C31B N2 1.549(6) . ? C31B H31C 0.9900 . ? C31B H31D 0.9900 . ? C32B H32D 0.9800 . ? C32B H32E 0.9800 . ? C32B H32F 0.9800 . ? N1 P002 1.6701(17) . ? N2 P002 1.6700(17) . ? P002 Ag1 2.4038(6) . ? Cl1 Ag1 2.5060(6) . ? Cl1 Ag1 2.6120(6) 5_666 ? Ag1 Cl1 2.6121(7) 5_666 ? 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 C6 C1 C2 C3 3.1(3) . . . . ? P002 C1 C2 C3 -179.93(15) . . . . ? C6 C1 C2 C7A -172.0(4) . . . . ? P002 C1 C2 C7A 4.9(4) . . . . ? C6 C1 C2 C7B 177.2(11) . . . . ? P002 C1 C2 C7B -5.8(11) . . . . ? C1 C2 C3 C4 0.5(3) . . . . ? C7A C2 C3 C4 176.0(3) . . . . ? C7B C2 C3 C4 -174.1(10) . . . . ? C2 C3 C4 C5 -2.9(3) . . . . ? C3 C4 C5 C6 1.5(3) . . . . ? C4 C5 C6 C1 2.2(3) . . . . ? C4 C5 C6 C16 -174.54(19) . . . . ? C2 C1 C6 C5 -4.4(2) . . . . ? P002 C1 C6 C5 179.06(14) . . . . ? C2 C1 C6 C16 171.82(16) . . . . ? P002 C1 C6 C16 -4.7(3) . . . . ? C3 C2 C7A C8A -96.7(8) . . . . ? C1 C2 C7A C8A 78.7(9) . . . . ? C3 C2 C7A C12A 75.1(9) . . . . ? C1 C2 C7A C12A -109.5(8) . . . . ? C12A C7A C8A C9A 9.1(13) . . . . ? C2 C7A C8A C9A -179.0(7) . . . . ? C12A C7A C8A C13A -164.7(9) . . . . ? C2 C7A C8A C13A 7.2(13) . . . . ? C7A C8A C9A C10A -2.8(12) . . . . ? C13A C8A C9A C10A 171.1(7) . . . . ? C8A C9A C10A C11A -2.3(10) . . . . ? C8A C9A C10A C14A 177.4(8) . . . . ? C9A C10A C11A C12A 1.1(11) . . . . ? C14A C10A C11A C12A -178.6(8) . . . . ? C10A C11A C12A C7A 5.2(13) . . . . ? C10A C11A C12A C15A -173.7(8) . . . . ? C8A C7A C12A C11A -10.3(14) . . . . ? C2 C7A C12A C11A 177.8(8) . . . . ? C8A C7A C12A C15A 168.4(10) . . . . ? C2 C7A C12A C15A -3.4(14) . . . . ? C3 C2 C7B C8B 77(3) . . . . ? C1 C2 C7B C8B -98(3) . . . . ? C3 C2 C7B C12B -101(3) . . . . ? C1 C2 C7B C12B 84(3) . . . . ? C12B C7B C8B C9B 1(5) . . . . ? C2 C7B C8B C9B -176(3) . . . . ? C12B C7B C8B C13B 169(4) . . . . ? C2 C7B C8B C13B -9(6) . . . . ? C7B C8B C9B C10B -10(5) . . . . ? C13B C8B C9B C10B -179(3) . . . . ? C8B C9B C10B C11B 12(5) . . . . ? C8B C9B C10B C14B -178(3) . . . . ? C9B C10B C11B C12B -5(5) . . . . ? C14B C10B C11B C12B -174(3) . . . . ? C10B C11B C12B C7B -3(5) . . . . ? C10B C11B C12B C15B 179(3) . . . . ? C8B C7B C12B C11B 5(5) . . . . ? C2 C7B C12B C11B -177(3) . . . . ? C8B C7B C12B C15B -177(3) . . . . ? C2 C7B C12B C15B 1(4) . . . . ? C5 C6 C16 C21 -71.6(2) . . . . ? C1 C6 C16 C21 112.0(2) . . . . ? C5 C6 C16 C17 97.8(2) . . . . ? C1 C6 C16 C17 -78.6(2) . . . . ? C21 C16 C17 C18 -3.5(3) . . . . ? C6 C16 C17 C18 -173.05(17) . . . . ? C21 C16 C17 C22 172.06(17) . . . . ? C6 C16 C17 C22 2.6(3) . . . . ? C16 C17 C18 C19 2.5(3) . . . . ? C22 C17 C18 C19 -173.19(19) . . . . ? C17 C18 C19 C20 -0.2(3) . . . . ? C17 C18 C19 C23 178.5(2) . . . . ? C18 C19 C20 C21 -1.1(3) . . . . ? C23 C19 C20 C21 -179.8(2) . . . . ? C19 C20 C21 C16 0.0(3) . . . . ? C19 C20 C21 C24 179.5(2) . . . . ? C17 C16 C21 C20 2.3(3) . . . . ? C6 C16 C21 C20 171.75(18) . . . . ? C17 C16 C21 C24 -177.11(19) . . . . ? C6 C16 C21 C24 -7.7(3) . . . . ? C26 C25 N1 C27 71.2(3) . . . . ? C26 C25 N1 P002 -105.6(2) . . . . ? C28 C27 N1 C25 -83.2(2) . . . . ? C28 C27 N1 P002 93.7(2) . . . . ? C30A C29A N2 C31A -38.9(7) . . . . ? C30A C29A N2 P002 122.1(4) . . . . ? C32A C31A N2 C29A -83.2(5) . . . . ? C32A C31A N2 P002 113.1(3) . . . . ? C32B C31B N2 C29B 86.0(12) . . . . ? C32B C31B N2 P002 -94.0(4) . . . . ? C30B C29B N2 C31B 10(3) . . . . ? C30B C29B N2 P002 -170.1(18) . . . . ? C29A N2 P002 N1 -91.8(4) . . . . ? C31A N2 P002 N1 70.3(3) . . . . ? C31B N2 P002 N1 119.4(3) . . . . ? C29B N2 P002 N1 -60.6(12) . . . . ? C29A N2 P002 C1 25.6(4) . . . . ? C31A N2 P002 C1 -172.4(3) . . . . ? C31B N2 P002 C1 -123.3(3) . . . . ? C29B N2 P002 C1 56.8(12) . . . . ? C29A N2 P002 Ag1 155.0(4) . . . . ? C31A N2 P002 Ag1 -43.0(3) . . . . ? C31B N2 P002 Ag1 6.1(3) . . . . ? C29B N2 P002 Ag1 -173.8(12) . . . . ? C25 N1 P002 N2 36.46(18) . . . . ? C27 N1 P002 N2 -140.25(15) . . . . ? C25 N1 P002 C1 -74.52(17) . . . . ? C27 N1 P002 C1 108.77(15) . . . . ? C25 N1 P002 Ag1 154.20(14) . . . . ? C27 N1 P002 Ag1 -22.51(15) . . . . ? C6 C1 P002 N2 -108.82(16) . . . . ? C2 C1 P002 N2 74.56(15) . . . . ? C6 C1 P002 N1 6.13(17) . . . . ? C2 C1 P002 N1 -170.49(13) . . . . ? C6 C1 P002 Ag1 128.23(14) . . . . ? C2 C1 P002 Ag1 -48.38(15) . . . . ?