#------------------------------------------------------------------------------ #$Date: 2025-06-21 03:19:21 +0300 (Sat, 21 Jun 2025) $ #$Revision: 300149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/49/1574907.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_1574907 loop_ _publ_author_name 'Peter, Blessing D.' 'Yi, Qiuhao' 'Luo, Zhixun' _publ_section_title ; Studying How Small Silver Clusters Grow and Their Optical Properties ; _journal_name_full Nanoscale _journal_paper_doi 10.1039/D5NR01269D _journal_year 2025 _chemical_formula_moiety 'C68 H56 Ag N4 P4, C H2 Cl2, N O3, C H4 O' _chemical_formula_sum 'C70 H62 Ag Cl2 N5 O4 P4' _chemical_formula_weight 1339.89 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2025-05-08 _audit_creation_method ; Olex2 1.5 (compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224) ; _audit_update_record ; 2025-05-14 deposited with the CCDC. 2025-06-19 downloaded from the CCDC. ; _cell_angle_alpha 89.788(3) _cell_angle_beta 89.154(3) _cell_angle_gamma 82.330(3) _cell_formula_units_Z 2 _cell_length_a 11.9246(5) _cell_length_b 13.9944(4) _cell_length_c 19.0615(7) _cell_measurement_reflns_used 13149 _cell_measurement_temperature 170.00(10) _cell_measurement_theta_max 29.9920 _cell_measurement_theta_min 1.8000 _cell_volume 3152.1(2) _computing_cell_refinement 'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 170.00(10) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.927 _diffrn_measured_fraction_theta_max 0.896 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -87.00 8.00 0.50 3.50 -- -10.70 45.00 92.62 190 2 \w 31.00 76.00 0.50 3.50 -- -10.70 45.00 92.62 90 3 \w -95.00 57.00 0.50 3.50 -- -10.70 45.00 43.17 304 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB AFC10 (RCD3): fixed-chi single' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0029323000 _diffrn_orient_matrix_UB_12 0.0502597000 _diffrn_orient_matrix_UB_13 0.0060398000 _diffrn_orient_matrix_UB_21 0.0239062000 _diffrn_orient_matrix_UB_22 0.0059462000 _diffrn_orient_matrix_UB_23 -0.0337710000 _diffrn_orient_matrix_UB_31 -0.0549815000 _diffrn_orient_matrix_UB_32 0.0073544000 _diffrn_orient_matrix_UB_33 -0.0144213000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0658 _diffrn_reflns_Laue_measured_fraction_full 0.927 _diffrn_reflns_Laue_measured_fraction_max 0.896 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 12981 _diffrn_reflns_point_group_measured_fraction_full 0.927 _diffrn_reflns_point_group_measured_fraction_max 0.896 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.499 _diffrn_reflns_theta_min 1.817 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.560 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.33357 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.412 _exptl_crystal_description block _exptl_crystal_F_000 1380 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _refine_diff_density_max 1.789 _refine_diff_density_min -1.117 _refine_diff_density_rms 0.115 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 788 _refine_ls_number_reflns 12981 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.063 _refine_ls_R_factor_all 0.0739 _refine_ls_R_factor_gt 0.0630 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1157P)^2^+2.1725P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1810 _refine_ls_wR_factor_ref 0.1890 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10712 _reflns_number_total 12981 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nr01269d2.cif _cod_data_source_block mx111110_tw _cod_database_code 1574907 _shelx_shelxl_version_number 2019/3 _chemical_oxdiff_formula AgNOPCHCl _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _diffrn_oxdiff_ac3_digest_frames ; 01115762aa26950a2a38fccedba7919309000260b72 ; _diffrn_oxdiff_ac3_digest_hkl ; 010be9c115f93cad49ae31738b4ae3eafa3440 ; _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.735(3) 0.265(3) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 3. Restrained distances O4-C70A = O4-C70 1.43 with sigma of 0.01 4. Others Sof(H4B)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(1) Sof(H4A)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(1) 5.a Secondary CH2 refined with riding coordinates: C69(H69A,H69B) 5.b Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68) 5.c Tetrahedral OH refined with riding coordinates: O4(H4A), O4(H4B) 5.d Idealised Me refined as rotating group: C70(H70A,H70B,H70C), C70A(H70D,H70E,H70F) ; _shelx_res_file ; TITL mx111110_a.res in P-1 mx111110_tw.res created by SHELXL-2019/3 at 14:48:24 on 08-May-2025 REM Old TITL mx111110 in P-1 REM SHELXT solution in P-1: R1 0.139, Rweak 0.015, Alpha 0.047 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C22 N13 O4 P3 Cl2 Ag CELL 0.71073 11.9246 13.9944 19.0615 89.788 89.154 82.33 ZERR 2 0.0005 0.0004 0.0007 0.003 0.003 0.003 LATT 1 SFAC C H Ag Cl N O P UNIT 140 124 2 4 10 8 8 DFIX 1.43 0.01 O4 C70A O4 C70 L.S. 4 PLAN 10 TEMP -103 CONF BOND LIST 4 MORE -1 BOND $H fmap 2 acta MERG 0 OMIT -2 55 OMIT -2 -11 10 OMIT 0 4 6 OMIT 2 6 8 OMIT 7 -3 7 REM REM REM WGHT 0.115700 2.172500 BASF 0.26546 FVAR 3.58620 0.64447 AG1 3 0.497345 0.245308 0.750177 11.00000 0.02247 0.02181 = 0.02489 0.00096 -0.00001 -0.00315 P1 7 0.415854 0.086914 0.725999 11.00000 0.03391 0.02365 = 0.02933 -0.00028 -0.00118 -0.01091 P2 7 0.593158 0.237261 0.869833 11.00000 0.03086 0.03373 = 0.02412 0.00032 -0.00460 -0.00582 P3 7 0.336386 0.387966 0.745245 11.00000 0.02345 0.02447 = 0.03818 0.00114 0.00082 0.00168 P4 7 0.644763 0.269033 0.653595 11.00000 0.02500 0.03374 = 0.02715 0.00214 0.00459 -0.00509 N1 5 0.615948 0.008496 0.673546 11.00000 0.05715 0.04993 = 0.04112 -0.00428 0.01108 -0.02148 N2 5 0.631293 0.391741 0.957602 11.00000 0.06591 0.05223 = 0.07132 -0.00860 0.00617 -0.01693 N3 5 0.192688 0.275552 0.796570 11.00000 0.05237 0.04442 = 0.06961 0.00577 -0.00098 -0.01229 N4 5 0.605695 0.457260 0.671948 11.00000 0.03951 0.04666 = 0.04213 0.00104 -0.00221 -0.00222 C1 1 0.528733 -0.012727 0.714235 11.00000 0.03459 0.02842 = 0.02680 -0.00443 -0.00205 -0.01513 C2 1 0.531993 -0.101807 0.746872 11.00000 0.03655 0.02745 = 0.04080 0.00145 0.00555 -0.00388 AFIX 43 H2 2 0.469536 -0.115774 0.774791 11.00000 -1.20000 AFIX 0 C3 1 0.626159 -0.170236 0.738751 11.00000 0.04728 0.03296 = 0.04947 0.00069 -0.00109 -0.00064 AFIX 43 H3 2 0.629108 -0.231257 0.761151 11.00000 -1.20000 AFIX 0 C4 1 0.714983 -0.149026 0.698094 11.00000 0.03753 0.05722 = 0.05225 -0.02050 0.00075 -0.00374 AFIX 43 H4 2 0.780649 -0.194932 0.692110 11.00000 -1.20000 AFIX 0 C5 1 0.707950 -0.060038 0.665874 11.00000 0.05412 0.07647 = 0.04425 -0.01537 0.01772 -0.02888 AFIX 43 H5 2 0.769558 -0.045950 0.637240 11.00000 -1.20000 AFIX 0 C6 1 0.322659 0.037766 0.789134 11.00000 0.03134 0.02393 = 0.03140 0.00088 0.00204 -0.00251 C7 1 0.243599 -0.020526 0.769719 11.00000 0.03317 0.03786 = 0.03672 -0.00122 -0.00089 -0.01288 AFIX 43 H7 2 0.233837 -0.032832 0.721363 11.00000 -1.20000 AFIX 0 C8 1 0.178347 -0.061357 0.819182 11.00000 0.03057 0.05043 = 0.05559 0.00935 -0.00144 -0.01285 AFIX 43 H8 2 0.125439 -0.102472 0.805261 11.00000 -1.20000 AFIX 0 C9 1 0.191743 -0.041022 0.889676 11.00000 0.04306 0.05164 = 0.04302 0.01012 0.00963 -0.00275 AFIX 43 H9 2 0.146695 -0.067282 0.924416 11.00000 -1.20000 AFIX 0 C10 1 0.268823 0.016073 0.908719 11.00000 0.06881 0.04785 = 0.03044 0.00493 -0.00175 -0.00011 AFIX 43 H10 2 0.277512 0.029132 0.957065 11.00000 -1.20000 AFIX 0 C11 1 0.335889 0.056289 0.859279 11.00000 0.05794 0.03042 = 0.03453 -0.00172 -0.01088 -0.01042 AFIX 43 H11 2 0.390030 0.095955 0.873696 11.00000 -1.20000 AFIX 0 C12 1 0.338356 0.085318 0.644492 11.00000 0.03660 0.03184 = 0.03109 0.00160 0.00116 -0.01312 C13 1 0.356950 0.011781 0.595771 11.00000 0.04343 0.03890 = 0.03563 -0.00147 -0.01389 0.00470 AFIX 43 H13 2 0.411620 -0.042731 0.604248 11.00000 -1.20000 AFIX 0 C14 1 0.294932 0.018151 0.534111 11.00000 0.04609 0.06562 = 0.03846 -0.01165 -0.00861 0.00967 AFIX 43 H14 2 0.308118 -0.032248 0.500538 11.00000 -1.20000 AFIX 0 C15 1 0.216963 0.094279 0.521435 11.00000 0.05214 0.07507 = 0.03379 0.00156 -0.00661 -0.01497 AFIX 43 H15 2 0.175141 0.097461 0.479264 11.00000 -1.20000 AFIX 0 C16 1 0.197503 0.168460 0.570106 11.00000 0.04856 0.04757 = 0.04968 0.00675 -0.00465 0.00645 AFIX 43 H16 2 0.142441 0.222570 0.561271 11.00000 -1.20000 AFIX 0 C17 1 0.258641 0.163346 0.631627 11.00000 0.04053 0.03387 = 0.03843 -0.00281 0.00198 -0.00489 AFIX 43 H17 2 0.245314 0.214012 0.664982 11.00000 -1.20000 AFIX 0 C18 1 0.654191 0.345591 0.895200 11.00000 0.03180 0.03477 = 0.03402 0.00234 -0.00715 -0.00751 C19 1 0.726544 0.377090 0.845298 11.00000 0.04255 0.05391 = 0.03768 0.01222 0.00004 -0.00593 AFIX 43 H19 2 0.742063 0.343923 0.802120 11.00000 -1.20000 AFIX 0 C20 1 0.775314 0.458584 0.860677 11.00000 0.04500 0.06768 = 0.07066 0.02083 0.01044 -0.00495 AFIX 43 H20 2 0.825431 0.481554 0.827354 11.00000 -1.20000 AFIX 0 C21 1 0.753359 0.507107 0.922633 11.00000 0.05207 0.03769 = 0.10725 -0.00238 0.00881 -0.01605 AFIX 43 H21 2 0.787304 0.563320 0.931966 11.00000 -1.20000 AFIX 0 C22 1 0.683653 0.474501 0.969817 11.00000 0.06576 0.04661 = 0.07097 -0.00674 0.00455 -0.01688 AFIX 43 H22 2 0.668949 0.508111 1.012885 11.00000 -1.20000 AFIX 0 C23 1 0.497719 0.221552 0.943022 11.00000 0.03646 0.03762 = 0.02751 -0.00634 -0.00003 -0.01161 C24 1 0.525355 0.158803 0.998033 11.00000 0.04255 0.05484 = 0.03775 0.00937 -0.00109 -0.00747 AFIX 43 H24 2 0.597657 0.121008 0.999317 11.00000 -1.20000 AFIX 0 C25 1 0.446267 0.151370 1.051684 11.00000 0.06174 0.06857 = 0.04358 0.01188 0.01040 -0.01685 AFIX 43 H25 2 0.465146 0.108619 1.089813 11.00000 -1.20000 AFIX 0 C26 1 0.342574 0.204633 1.049944 11.00000 0.05745 0.05876 = 0.05853 -0.00868 0.02084 -0.01932 AFIX 43 H26 2 0.289074 0.199813 1.086781 11.00000 -1.20000 AFIX 0 C27 1 0.315752 0.265949 0.993959 11.00000 0.04323 0.05820 = 0.07689 -0.02376 0.00141 -0.00335 AFIX 43 H27 2 0.242700 0.302397 0.992062 11.00000 -1.20000 AFIX 0 C28 1 0.393804 0.275210 0.940388 11.00000 0.04279 0.03886 = 0.04313 -0.00569 -0.00256 0.00632 AFIX 43 H28 2 0.374989 0.318335 0.902465 11.00000 -1.20000 AFIX 0 C29 1 0.709686 0.140891 0.882549 11.00000 0.03165 0.03061 = 0.02346 -0.00005 0.00072 -0.00751 C30 1 0.806445 0.152491 0.918251 11.00000 0.03332 0.03315 = 0.04022 -0.00100 -0.00311 -0.00687 AFIX 43 H30 2 0.814419 0.213070 0.938550 11.00000 -1.20000 AFIX 0 C31 1 0.892333 0.075803 0.924618 11.00000 0.02877 0.04941 = 0.05072 0.00590 -0.00232 -0.00442 AFIX 43 H31 2 0.959028 0.084024 0.949274 11.00000 -1.20000 AFIX 0 C32 1 0.881421 -0.010847 0.895773 11.00000 0.04895 0.03571 = 0.05223 0.00442 0.01497 0.00052 AFIX 43 H32 2 0.940038 -0.063520 0.900109 11.00000 -1.20000 AFIX 0 C33 1 0.783194 -0.021619 0.859720 11.00000 0.08761 0.03481 = 0.04444 -0.00056 0.00441 -0.01754 AFIX 43 H33 2 0.775057 -0.082122 0.839354 11.00000 -1.20000 AFIX 0 C34 1 0.698360 0.053645 0.853238 11.00000 0.05941 0.03495 = 0.03338 0.00008 -0.00644 -0.01750 AFIX 43 H34 2 0.631759 0.045444 0.828475 11.00000 -1.20000 AFIX 0 C35 1 0.217245 0.366281 0.801239 11.00000 0.02469 0.03526 = 0.04222 0.00488 0.00036 -0.00023 C36 1 0.158906 0.433606 0.844673 11.00000 0.03829 0.05062 = 0.08458 -0.01499 0.02309 -0.01020 AFIX 43 H36 2 0.177822 0.497382 0.846269 11.00000 -1.20000 AFIX 0 C37 1 0.070491 0.406934 0.886928 11.00000 0.05013 0.12294 = 0.08783 -0.02686 0.03398 -0.02107 AFIX 43 H37 2 0.027894 0.452082 0.917381 11.00000 -1.20000 AFIX 0 C38 1 0.047731 0.313533 0.882743 11.00000 0.04893 0.11132 = 0.08520 0.03076 -0.00379 -0.03715 AFIX 43 H38 2 -0.009281 0.292440 0.912048 11.00000 -1.20000 AFIX 0 C39 1 0.106221 0.251627 0.837061 11.00000 0.06254 0.06096 = 0.09325 0.01887 -0.00523 -0.02351 AFIX 43 H39 2 0.085905 0.188518 0.833109 11.00000 -1.20000 AFIX 0 C40 1 0.362300 0.507502 0.772807 11.00000 0.02690 0.02727 = 0.04334 0.00446 0.00506 -0.00068 C41 1 0.440103 0.516186 0.823487 11.00000 0.03986 0.04668 = 0.05585 -0.00536 -0.00601 0.00686 AFIX 43 H41 2 0.482186 0.459726 0.842329 11.00000 -1.20000 AFIX 0 C42 1 0.458882 0.605957 0.848007 11.00000 0.04842 0.05965 = 0.05840 -0.02100 -0.00079 -0.01639 AFIX 43 H42 2 0.513994 0.610361 0.882916 11.00000 -1.20000 AFIX 0 C43 1 0.399788 0.686009 0.822699 11.00000 0.08780 0.03783 = 0.05163 -0.00389 0.00817 -0.01857 AFIX 43 H43 2 0.410427 0.747193 0.840931 11.00000 -1.20000 AFIX 0 C44 1 0.324728 0.679744 0.771027 11.00000 0.15815 0.02986 = 0.08049 0.00415 -0.03654 -0.00234 AFIX 43 H44 2 0.284271 0.736915 0.752135 11.00000 -1.20000 AFIX 0 C45 1 0.306175 0.590773 0.745318 11.00000 0.09813 0.03023 = 0.07271 0.00052 -0.03845 0.00950 AFIX 43 H45 2 0.254198 0.587485 0.708389 11.00000 -1.20000 AFIX 0 C46 1 0.270063 0.411148 0.659760 11.00000 0.02324 0.02993 = 0.04035 0.00139 -0.00165 0.00005 C47 1 0.155278 0.421869 0.649263 11.00000 0.02847 0.07315 = 0.04703 0.01619 0.00159 0.00312 AFIX 43 H47 2 0.104866 0.418581 0.687991 11.00000 -1.20000 AFIX 0 C48 1 0.113142 0.437403 0.582539 11.00000 0.03359 0.09080 = 0.05654 0.01531 -0.01131 -0.00269 AFIX 43 H48 2 0.033667 0.445307 0.575782 11.00000 -1.20000 AFIX 0 C49 1 0.184446 0.441569 0.525952 11.00000 0.05897 0.04839 = 0.04492 0.01105 -0.00671 -0.00148 AFIX 43 H49 2 0.154866 0.451552 0.480111 11.00000 -1.20000 AFIX 0 C50 1 0.298859 0.431183 0.536183 11.00000 0.04891 0.04050 = 0.04593 0.00256 0.00920 -0.00169 AFIX 43 H50 2 0.348813 0.434755 0.497256 11.00000 -1.20000 AFIX 0 C51 1 0.342132 0.415575 0.602582 11.00000 0.03029 0.03388 = 0.04932 -0.00044 0.00525 0.00025 AFIX 43 H51 2 0.421663 0.407837 0.609090 11.00000 -1.20000 AFIX 0 C52 1 0.692132 0.386995 0.662565 11.00000 0.02825 0.03342 = 0.02631 0.00033 0.00648 -0.00362 C53 1 0.804507 0.403840 0.663162 11.00000 0.03485 0.03674 = 0.04771 -0.00632 0.01354 -0.00958 AFIX 43 H53 2 0.864297 0.352395 0.656779 11.00000 -1.20000 AFIX 0 C54 1 0.827375 0.497702 0.673314 11.00000 0.03854 0.04033 = 0.06476 -0.00770 0.01156 -0.00992 AFIX 43 H54 2 0.903203 0.511612 0.673331 11.00000 -1.20000 AFIX 0 C55 1 0.740227 0.568703 0.683140 11.00000 0.06818 0.03267 = 0.05799 -0.00578 0.01289 -0.00919 AFIX 43 H55 2 0.754309 0.633034 0.690875 11.00000 -1.20000 AFIX 0 C56 1 0.630797 0.547412 0.681894 11.00000 0.04868 0.04667 = 0.05121 0.00057 0.00302 0.00950 AFIX 43 H56 2 0.570419 0.598348 0.688308 11.00000 -1.20000 AFIX 0 C57 1 0.596319 0.271403 0.563012 11.00000 0.02915 0.03274 = 0.02809 -0.00098 0.00298 0.00063 C58 1 0.627547 0.335031 0.513369 11.00000 0.06661 0.04106 = 0.03322 0.00251 0.00079 -0.01879 AFIX 43 H58 2 0.675085 0.381443 0.525775 11.00000 -1.20000 AFIX 0 C59 1 0.589141 0.331024 0.444943 11.00000 0.09179 0.04662 = 0.03563 0.01040 -0.01130 -0.01552 AFIX 43 H59 2 0.611638 0.374175 0.410511 11.00000 -1.20000 AFIX 0 C60 1 0.518759 0.264929 0.426842 11.00000 0.07734 0.04695 = 0.04359 -0.00295 -0.02235 -0.00359 AFIX 43 H60 2 0.492027 0.263061 0.380229 11.00000 -1.20000 AFIX 0 C61 1 0.487709 0.202466 0.475812 11.00000 0.04602 0.04778 = 0.05235 -0.01134 -0.00560 -0.00807 AFIX 43 H61 2 0.439695 0.156518 0.463205 11.00000 -1.20000 AFIX 0 C62 1 0.525485 0.205255 0.543928 11.00000 0.03667 0.04036 = 0.04790 -0.00202 0.00695 -0.01020 AFIX 43 H62 2 0.502752 0.161552 0.577880 11.00000 -1.20000 AFIX 0 C63 1 0.777764 0.187736 0.649057 11.00000 0.02091 0.03328 = 0.03322 0.00267 0.00406 -0.00431 C64 1 0.828535 0.160000 0.711932 11.00000 0.04167 0.07590 = 0.04001 0.01768 0.00301 -0.00432 AFIX 43 H64 2 0.795077 0.183060 0.755234 11.00000 -1.20000 AFIX 0 C65 1 0.929867 0.097482 0.710524 11.00000 0.04126 0.09143 = 0.06713 0.03647 -0.01464 -0.00399 AFIX 43 H65 2 0.964899 0.077221 0.753493 11.00000 -1.20000 AFIX 0 C66 1 0.980098 0.064580 0.648363 11.00000 0.03683 0.05141 = 0.09574 0.00663 -0.00064 0.00778 AFIX 43 H66 2 1.048707 0.021401 0.648350 11.00000 -1.20000 AFIX 0 C67 1 0.930141 0.094729 0.586095 11.00000 0.03590 0.05759 = 0.06556 -0.01852 0.00555 0.00651 AFIX 43 H67 2 0.965403 0.074009 0.542750 11.00000 -1.20000 AFIX 0 C68 1 0.828496 0.155256 0.586693 11.00000 0.03072 0.04389 = 0.04008 -0.00691 0.00003 -0.00472 AFIX 43 H68 2 0.793298 0.174631 0.543602 11.00000 -1.20000 AFIX 0 CL1 4 0.973385 0.713714 0.573232 11.00000 0.14256 0.13058 = 0.12733 0.03104 -0.07826 -0.04009 CL2 4 1.153964 0.819615 0.616655 11.00000 0.12397 0.11049 = 0.09457 -0.02763 0.00438 -0.03720 C69 1 1.080458 0.721585 0.630863 11.00000 0.14847 0.10850 = 0.14160 0.03073 -0.08144 -0.04456 AFIX 23 H69A 2 1.134676 0.661616 0.627819 11.00000 -1.20000 H69B 2 1.048242 0.725738 0.679092 11.00000 -1.20000 AFIX 0 O1 6 0.952273 0.638877 0.762892 11.00000 0.25003 0.14474 = 0.15272 -0.06733 -0.00536 -0.09282 O2 6 0.978565 0.775817 0.791339 11.00000 0.17007 0.11548 = 0.15645 -0.01693 -0.01672 -0.05005 O3 6 0.890571 0.697114 0.863766 11.00000 0.12269 0.20429 = 0.24542 -0.08815 0.10414 -0.09420 N5 5 0.935764 0.703744 0.804230 11.00000 0.09007 0.10875 = 0.10657 -0.02389 -0.02667 -0.05018 O4 6 1.046929 0.765963 0.953528 11.00000 0.14877 0.08247 = 0.06556 -0.01218 -0.00144 -0.00487 PART 1 AFIX 83 H4A 2 0.989735 0.753892 0.931753 21.00000 -1.50000 AFIX 83 PART 2 H4B 2 1.022308 0.789501 0.915258 -21.00000 -1.50000 AFIX 0 PART 1 C70 1 1.145191 0.709948 0.925191 21.00000 0.10724 0.08377 = 0.06727 -0.02502 -0.02043 0.02447 AFIX 137 H70A 2 1.134823 0.699465 0.875030 21.00000 -1.50000 H70B 2 1.157660 0.647611 0.949394 21.00000 -1.50000 H70C 2 1.210868 0.744130 0.931603 21.00000 -1.50000 AFIX 0 PART 2 C70A 1 1.073673 0.664398 0.946798 -21.00000 0.14224 0.13290 = 0.09427 0.03751 0.04807 0.05097 AFIX 137 H70D 2 1.124700 0.649513 0.906390 -21.00000 -1.50000 H70E 2 1.004020 0.635762 0.939868 -21.00000 -1.50000 H70F 2 1.110752 0.637843 0.989491 -21.00000 -1.50000 AFIX 0 HKLF 5 REM mx111110_a.res in P-1 REM wR2 = 0.1890, GooF = S = 1.063, Restrained GooF = 1.063 for all data REM R1 = 0.0630 for 10712 Fo > 4sig(Fo) and 0.0739 for all 12981 data REM 788 parameters refined using 2 restraints END WGHT 0.1157 2.1725 REM Highest difference peak 1.789, deepest hole -1.117, 1-sigma level 0.115 Q1 1 0.6830 0.4415 0.9394 11.00000 0.05 1.79 Q2 1 0.3176 0.0589 0.5595 11.00000 0.05 1.76 Q3 1 0.5524 0.2507 0.8103 11.00000 0.05 1.06 Q4 1 0.4384 0.2488 0.6915 11.00000 0.05 0.96 Q5 1 0.8719 0.1425 0.6367 11.00000 0.05 0.95 Q6 1 0.1265 0.3582 0.8628 11.00000 0.05 0.87 Q7 1 0.7554 0.4363 0.9922 11.00000 0.05 0.84 Q8 1 1.0582 0.8454 0.6227 11.00000 0.05 0.80 Q9 1 0.3765 0.0584 0.6147 11.00000 0.05 0.76 Q10 1 0.4614 0.1655 0.7193 11.00000 0.05 0.72 ; _shelx_res_checksum 84935 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.437 _oxdiff_exptl_absorpt_empirical_full_min 0.643 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 Ag1 Ag 0.49734(2) 0.24531(2) 0.75018(2) 0.02305(11) Uani 1 1 d . . . . . P1 P 0.41585(10) 0.08691(7) 0.72600(5) 0.0283(2) Uani 1 1 d . . . . . P2 P 0.59316(10) 0.23726(8) 0.86983(5) 0.0294(2) Uani 1 1 d . . . . . P3 P 0.33639(9) 0.38797(7) 0.74524(6) 0.0292(2) Uani 1 1 d . . . . . P4 P 0.64476(9) 0.26903(8) 0.65359(5) 0.0286(2) Uani 1 1 d . . . . . N1 N 0.6159(4) 0.0085(3) 0.6735(2) 0.0482(11) Uani 1 1 d . . . . . N2 N 0.6313(5) 0.3917(4) 0.9576(3) 0.0624(13) Uani 1 1 d . . . . . N3 N 0.1927(4) 0.2756(3) 0.7966(3) 0.0550(12) Uani 1 1 d . . . . . N4 N 0.6057(4) 0.4573(3) 0.6719(2) 0.0431(9) Uani 1 1 d . . . . . C1 C 0.5287(4) -0.0127(3) 0.7142(2) 0.0289(9) Uani 1 1 d . . . . . C2 C 0.5320(4) -0.1018(3) 0.7469(2) 0.0350(10) Uani 1 1 d . . . . . H2 H 0.469536 -0.115774 0.774791 0.042 Uiso 1 1 calc R U . . . C3 C 0.6262(5) -0.1702(4) 0.7388(3) 0.0437(11) Uani 1 1 d . . . . . H3 H 0.629108 -0.231257 0.761151 0.052 Uiso 1 1 calc R U . . . C4 C 0.7150(5) -0.1490(4) 0.6981(3) 0.0492(13) Uani 1 1 d . . . . . H4 H 0.780649 -0.194932 0.692110 0.059 Uiso 1 1 calc R U . . . C5 C 0.7080(5) -0.0600(5) 0.6659(3) 0.0566(15) Uani 1 1 d . . . . . H5 H 0.769558 -0.045950 0.637240 0.068 Uiso 1 1 calc R U . . . C6 C 0.3227(4) 0.0378(3) 0.7891(2) 0.0290(8) Uani 1 1 d . . . . . C7 C 0.2436(4) -0.0205(3) 0.7697(2) 0.0352(10) Uani 1 1 d . . . . . H7 H 0.233837 -0.032832 0.721363 0.042 Uiso 1 1 calc R U . . . C8 C 0.1783(4) -0.0614(4) 0.8192(3) 0.0449(12) Uani 1 1 d . . . . . H8 H 0.125439 -0.102472 0.805261 0.054 Uiso 1 1 calc R U . . . C9 C 0.1917(4) -0.0410(4) 0.8897(3) 0.0464(12) Uani 1 1 d . . . . . H9 H 0.146695 -0.067282 0.924416 0.056 Uiso 1 1 calc R U . . . C10 C 0.2688(5) 0.0161(4) 0.9087(3) 0.0497(13) Uani 1 1 d . . . . . H10 H 0.277512 0.029132 0.957065 0.060 Uiso 1 1 calc R U . . . C11 C 0.3359(5) 0.0563(3) 0.8593(2) 0.0404(11) Uani 1 1 d . . . . . H11 H 0.390030 0.095955 0.873696 0.049 Uiso 1 1 calc R U . . . C12 C 0.3384(4) 0.0853(3) 0.6445(2) 0.0324(9) Uani 1 1 d . . . . . C13 C 0.3569(4) 0.0118(3) 0.5958(2) 0.0401(11) Uani 1 1 d . . . . . H13 H 0.411620 -0.042731 0.604248 0.048 Uiso 1 1 calc R U . . . C14 C 0.2949(5) 0.0182(4) 0.5341(3) 0.0515(13) Uani 1 1 d . . . . . H14 H 0.308118 -0.032248 0.500538 0.062 Uiso 1 1 calc R U . . . C15 C 0.2170(5) 0.0943(5) 0.5214(3) 0.0530(14) Uani 1 1 d . . . . . H15 H 0.175141 0.097461 0.479264 0.064 Uiso 1 1 calc R U . . . C16 C 0.1975(5) 0.1685(4) 0.5701(3) 0.0497(13) Uani 1 1 d . . . . . H16 H 0.142441 0.222570 0.561271 0.060 Uiso 1 1 calc R U . . . C17 C 0.2586(4) 0.1633(3) 0.6316(2) 0.0376(10) Uani 1 1 d . . . . . H17 H 0.245314 0.214012 0.664982 0.045 Uiso 1 1 calc R U . . . C18 C 0.6542(4) 0.3456(3) 0.8952(2) 0.0332(9) Uani 1 1 d . . . . . C19 C 0.7265(4) 0.3771(4) 0.8453(3) 0.0448(12) Uani 1 1 d . . . . . H19 H 0.742063 0.343923 0.802120 0.054 Uiso 1 1 calc R U . . . C20 C 0.7753(5) 0.4586(5) 0.8607(3) 0.0615(16) Uani 1 1 d . . . . . H20 H 0.825431 0.481554 0.827354 0.074 Uiso 1 1 calc R U . . . C21 C 0.7534(5) 0.5071(4) 0.9226(4) 0.0649(18) Uani 1 1 d . . . . . H21 H 0.787304 0.563320 0.931966 0.078 Uiso 1 1 calc R U . . . C22 C 0.6837(6) 0.4745(4) 0.9698(4) 0.0603(15) Uani 1 1 d . . . . . H22 H 0.668949 0.508111 1.012885 0.072 Uiso 1 1 calc R U . . . C23 C 0.4977(4) 0.2216(3) 0.9430(2) 0.0332(9) Uani 1 1 d . . . . . C24 C 0.5254(5) 0.1588(4) 0.9980(3) 0.0450(12) Uani 1 1 d . . . . . H24 H 0.597657 0.121008 0.999317 0.054 Uiso 1 1 calc R U . . . C25 C 0.4463(6) 0.1514(5) 1.0517(3) 0.0574(15) Uani 1 1 d . . . . . H25 H 0.465146 0.108619 1.089813 0.069 Uiso 1 1 calc R U . . . C26 C 0.3426(5) 0.2046(4) 1.0499(3) 0.0574(15) Uani 1 1 d . . . . . H26 H 0.289074 0.199813 1.086781 0.069 Uiso 1 1 calc R U . . . C27 C 0.3158(5) 0.2659(5) 0.9940(3) 0.0597(15) Uani 1 1 d . . . . . H27 H 0.242700 0.302397 0.992062 0.072 Uiso 1 1 calc R U . . . C28 C 0.3938(4) 0.2752(4) 0.9404(3) 0.0426(11) Uani 1 1 d . . . . . H28 H 0.374989 0.318335 0.902465 0.051 Uiso 1 1 calc R U . . . C29 C 0.7097(4) 0.1409(3) 0.8825(2) 0.0283(8) Uani 1 1 d . . . . . C30 C 0.8064(4) 0.1525(3) 0.9183(2) 0.0353(10) Uani 1 1 d . . . . . H30 H 0.814419 0.213070 0.938550 0.042 Uiso 1 1 calc R U . . . C31 C 0.8923(4) 0.0758(4) 0.9246(3) 0.0430(11) Uani 1 1 d . . . . . H31 H 0.959028 0.084024 0.949274 0.052 Uiso 1 1 calc R U . . . C32 C 0.8814(5) -0.0108(4) 0.8958(3) 0.0464(12) Uani 1 1 d . . . . . H32 H 0.940038 -0.063520 0.900109 0.056 Uiso 1 1 calc R U . . . C33 C 0.7832(6) -0.0216(4) 0.8597(3) 0.0548(15) Uani 1 1 d . . . . . H33 H 0.775057 -0.082122 0.839354 0.066 Uiso 1 1 calc R U . . . C34 C 0.6984(5) 0.0536(3) 0.8532(2) 0.0415(11) Uani 1 1 d . . . . . H34 H 0.631759 0.045444 0.828475 0.050 Uiso 1 1 calc R U . . . C35 C 0.2172(4) 0.3663(3) 0.8012(2) 0.0344(9) Uani 1 1 d . . . . . C36 C 0.1589(5) 0.4336(4) 0.8447(3) 0.0576(15) Uani 1 1 d . . . . . H36 H 0.177822 0.497382 0.846269 0.069 Uiso 1 1 calc R U . . . C37 C 0.0705(6) 0.4069(7) 0.8869(4) 0.086(2) Uani 1 1 d . . . . . H37 H 0.027894 0.452082 0.917381 0.104 Uiso 1 1 calc R U . . . C38 C 0.0477(6) 0.3135(6) 0.8827(4) 0.079(2) Uani 1 1 d . . . . . H38 H -0.009281 0.292440 0.912048 0.095 Uiso 1 1 calc R U . . . C39 C 0.1062(6) 0.2516(5) 0.8371(4) 0.0709(19) Uani 1 1 d . . . . . H39 H 0.085905 0.188518 0.833109 0.085 Uiso 1 1 calc R U . . . C40 C 0.3623(4) 0.5075(3) 0.7728(2) 0.0328(9) Uani 1 1 d . . . . . C41 C 0.4401(5) 0.5162(4) 0.8235(3) 0.0485(12) Uani 1 1 d . . . . . H41 H 0.482186 0.459726 0.842329 0.058 Uiso 1 1 calc R U . . . C42 C 0.4589(5) 0.6060(4) 0.8480(3) 0.0546(14) Uani 1 1 d . . . . . H42 H 0.513994 0.610361 0.882916 0.066 Uiso 1 1 calc R U . . . C43 C 0.3998(6) 0.6860(4) 0.8227(3) 0.0582(16) Uani 1 1 d . . . . . H43 H 0.410427 0.747193 0.840931 0.070 Uiso 1 1 calc R U . . . C44 C 0.3247(8) 0.6797(4) 0.7710(4) 0.090(3) Uani 1 1 d . . . . . H44 H 0.284271 0.736915 0.752135 0.108 Uiso 1 1 calc R U . . . C45 C 0.3062(6) 0.5908(4) 0.7453(3) 0.068(2) Uani 1 1 d . . . . . H45 H 0.254198 0.587485 0.708389 0.082 Uiso 1 1 calc R U . . . C46 C 0.2701(4) 0.4111(3) 0.6598(2) 0.0315(9) Uani 1 1 d . . . . . C47 C 0.1553(4) 0.4219(4) 0.6493(3) 0.0505(13) Uani 1 1 d . . . . . H47 H 0.104866 0.418581 0.687991 0.061 Uiso 1 1 calc R U . . . C48 C 0.1131(5) 0.4374(5) 0.5825(3) 0.0608(16) Uani 1 1 d . . . . . H48 H 0.033667 0.445307 0.575782 0.073 Uiso 1 1 calc R U . . . C49 C 0.1844(5) 0.4416(4) 0.5260(3) 0.0512(13) Uani 1 1 d . . . . . H49 H 0.154866 0.451552 0.480111 0.061 Uiso 1 1 calc R U . . . C50 C 0.2989(5) 0.4312(4) 0.5362(3) 0.0456(12) Uani 1 1 d . . . . . H50 H 0.348813 0.434755 0.497256 0.055 Uiso 1 1 calc R U . . . C51 C 0.3421(4) 0.4156(3) 0.6026(3) 0.0383(10) Uani 1 1 d . . . . . H51 H 0.421663 0.407837 0.609090 0.046 Uiso 1 1 calc R U . . . C52 C 0.6921(4) 0.3870(3) 0.6626(2) 0.0294(9) Uani 1 1 d . . . . . C53 C 0.8045(4) 0.4038(3) 0.6632(2) 0.0395(11) Uani 1 1 d . . . . . H53 H 0.864297 0.352395 0.656779 0.047 Uiso 1 1 calc R U . . . C54 C 0.8274(5) 0.4977(4) 0.6733(3) 0.0476(12) Uani 1 1 d . . . . . H54 H 0.903203 0.511612 0.673331 0.057 Uiso 1 1 calc R U . . . C55 C 0.7402(5) 0.5687(4) 0.6831(3) 0.0528(14) Uani 1 1 d . . . . . H55 H 0.754309 0.633034 0.690875 0.063 Uiso 1 1 calc R U . . . C56 C 0.6308(5) 0.5474(4) 0.6819(3) 0.0503(13) Uani 1 1 d . . . . . H56 H 0.570419 0.598348 0.688308 0.060 Uiso 1 1 calc R U . . . C57 C 0.5963(4) 0.2714(3) 0.5630(2) 0.0305(9) Uani 1 1 d . . . . . C58 C 0.6275(5) 0.3350(4) 0.5134(2) 0.0459(12) Uani 1 1 d . . . . . H58 H 0.675085 0.381443 0.525775 0.055 Uiso 1 1 calc R U . . . C59 C 0.5891(6) 0.3310(4) 0.4449(3) 0.0574(16) Uani 1 1 d . . . . . H59 H 0.611638 0.374175 0.410511 0.069 Uiso 1 1 calc R U . . . C60 C 0.5188(6) 0.2649(4) 0.4268(3) 0.0562(15) Uani 1 1 d . . . . . H60 H 0.492027 0.263061 0.380229 0.067 Uiso 1 1 calc R U . . . C61 C 0.4877(5) 0.2025(4) 0.4758(3) 0.0485(12) Uani 1 1 d . . . . . H61 H 0.439695 0.156518 0.463205 0.058 Uiso 1 1 calc R U . . . C62 C 0.5255(4) 0.2053(4) 0.5439(3) 0.0413(11) Uani 1 1 d . . . . . H62 H 0.502752 0.161552 0.577880 0.050 Uiso 1 1 calc R U . . . C63 C 0.7778(3) 0.1877(3) 0.6491(2) 0.0291(8) Uani 1 1 d . . . . . C64 C 0.8285(5) 0.1600(5) 0.7119(3) 0.0529(14) Uani 1 1 d . . . . . H64 H 0.795077 0.183060 0.755234 0.064 Uiso 1 1 calc R U . . . C65 C 0.9299(5) 0.0975(5) 0.7105(4) 0.0670(18) Uani 1 1 d . . . . . H65 H 0.964899 0.077221 0.753493 0.080 Uiso 1 1 calc R U . . . C66 C 0.9801(5) 0.0646(4) 0.6484(4) 0.0626(16) Uani 1 1 d . . . . . H66 H 1.048707 0.021401 0.648350 0.075 Uiso 1 1 calc R U . . . C67 C 0.9301(5) 0.0947(4) 0.5861(3) 0.0542(14) Uani 1 1 d . . . . . H67 H 0.965403 0.074009 0.542750 0.065 Uiso 1 1 calc R U . . . C68 C 0.8285(4) 0.1553(3) 0.5867(2) 0.0382(10) Uani 1 1 d . . . . . H68 H 0.793298 0.174631 0.543602 0.046 Uiso 1 1 calc R U . . . Cl1 Cl 0.9734(3) 0.7137(2) 0.57323(16) 0.1308(11) Uani 1 1 d . . . . . Cl2 Cl 1.1540(2) 0.81962(19) 0.61666(13) 0.1077(8) Uani 1 1 d . . . . . C69 C 1.0805(10) 0.7216(8) 0.6309(6) 0.130(4) Uani 1 1 d . . . . . H69A H 1.134676 0.661616 0.627819 0.156 Uiso 1 1 calc R U . . . H69B H 1.048242 0.725738 0.679092 0.156 Uiso 1 1 calc R U . . . O1 O 0.9523(9) 0.6389(6) 0.7629(5) 0.176(4) Uani 1 1 d . . . . . O2 O 0.9786(8) 0.7758(6) 0.7913(5) 0.144(3) Uani 1 1 d . . . . . O3 O 0.8906(7) 0.6971(8) 0.8638(6) 0.185(5) Uani 1 1 d . . . . . N5 N 0.9358(7) 0.7037(6) 0.8042(4) 0.098(2) Uani 1 1 d . . . . . O4 O 1.0469(6) 0.7660(4) 0.9535(3) 0.0999(19) Uani 1 1 d D . . . . H4A H 0.989735 0.753892 0.931753 0.150 Uiso 0.64(2) 1 calc R U P A 1 H4B H 1.022308 0.789501 0.915258 0.150 Uiso 0.36(2) 1 calc R U P A 2 C70 C 1.1452(11) 0.7099(12) 0.9252(7) 0.089(6) Uani 0.64(2) 1 d D . P A 1 H70A H 1.134823 0.699465 0.875030 0.134 Uiso 0.64(2) 1 calc R U P A 1 H70B H 1.157660 0.647611 0.949394 0.134 Uiso 0.64(2) 1 calc R U P A 1 H70C H 1.210868 0.744130 0.931603 0.134 Uiso 0.64(2) 1 calc R U P A 1 C70A C 1.074(4) 0.6644(9) 0.9468(14) 0.130(15) Uani 0.36(2) 1 d D . P A 2 H70D H 1.124700 0.649513 0.906390 0.195 Uiso 0.36(2) 1 calc R U P A 2 H70E H 1.004020 0.635762 0.939868 0.195 Uiso 0.36(2) 1 calc R U P A 2 H70F H 1.110752 0.637843 0.989491 0.195 Uiso 0.36(2) 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 Ag1 0.02247(17) 0.02181(16) 0.02489(16) 0.00096(11) -0.00001(12) -0.00315(12) P1 0.0339(6) 0.0237(5) 0.0293(5) -0.0003(4) -0.0012(4) -0.0109(4) P2 0.0309(6) 0.0337(6) 0.0241(5) 0.0003(4) -0.0046(4) -0.0058(5) P3 0.0235(5) 0.0245(5) 0.0382(5) 0.0011(4) 0.0008(4) 0.0017(4) P4 0.0250(5) 0.0337(6) 0.0271(5) 0.0021(4) 0.0046(4) -0.0051(5) N1 0.057(3) 0.050(3) 0.041(2) -0.0043(19) 0.011(2) -0.021(2) N2 0.066(3) 0.052(3) 0.071(3) -0.009(2) 0.006(3) -0.017(3) N3 0.052(3) 0.044(3) 0.070(3) 0.006(2) -0.001(2) -0.012(2) N4 0.040(2) 0.047(2) 0.042(2) 0.0010(18) -0.0022(19) -0.0022(19) C1 0.035(2) 0.028(2) 0.0268(18) -0.0044(15) -0.0021(17) -0.0151(18) C2 0.037(2) 0.027(2) 0.041(2) 0.0015(18) 0.006(2) -0.0039(19) C3 0.047(3) 0.033(2) 0.049(3) 0.001(2) -0.001(2) -0.001(2) C4 0.038(3) 0.057(3) 0.052(3) -0.021(3) 0.001(2) -0.004(3) C5 0.054(4) 0.076(4) 0.044(3) -0.015(3) 0.018(3) -0.029(3) C6 0.031(2) 0.0239(19) 0.0314(19) 0.0009(16) 0.0020(17) -0.0025(17) C7 0.033(2) 0.038(2) 0.037(2) -0.0012(18) -0.0009(19) -0.013(2) C8 0.031(2) 0.050(3) 0.056(3) 0.009(2) -0.001(2) -0.013(2) C9 0.043(3) 0.052(3) 0.043(3) 0.010(2) 0.010(2) -0.003(2) C10 0.069(4) 0.048(3) 0.030(2) 0.005(2) -0.002(2) 0.000(3) C11 0.058(3) 0.030(2) 0.035(2) -0.0017(18) -0.011(2) -0.010(2) C12 0.037(2) 0.032(2) 0.0311(19) 0.0016(17) 0.0012(18) -0.0131(19) C13 0.043(3) 0.039(2) 0.036(2) -0.0015(19) -0.014(2) 0.005(2) C14 0.046(3) 0.066(4) 0.038(3) -0.012(2) -0.009(2) 0.010(3) C15 0.052(3) 0.075(4) 0.034(2) 0.002(2) -0.007(2) -0.015(3) C16 0.049(3) 0.048(3) 0.050(3) 0.007(2) -0.005(3) 0.006(2) C17 0.041(3) 0.034(2) 0.038(2) -0.0028(19) 0.002(2) -0.005(2) C18 0.032(2) 0.035(2) 0.034(2) 0.0023(17) -0.0072(19) -0.0075(19) C19 0.043(3) 0.054(3) 0.038(2) 0.012(2) 0.000(2) -0.006(2) C20 0.045(3) 0.068(4) 0.071(4) 0.021(3) 0.010(3) -0.005(3) C21 0.052(4) 0.038(3) 0.107(5) -0.002(3) 0.009(4) -0.016(3) C22 0.066(4) 0.047(3) 0.071(4) -0.007(3) 0.005(3) -0.017(3) C23 0.036(2) 0.038(2) 0.0275(19) -0.0063(17) 0.0000(18) -0.012(2) C24 0.043(3) 0.055(3) 0.038(2) 0.009(2) -0.001(2) -0.007(2) C25 0.062(4) 0.069(4) 0.044(3) 0.012(3) 0.010(3) -0.017(3) C26 0.057(4) 0.059(4) 0.059(3) -0.009(3) 0.021(3) -0.019(3) C27 0.043(3) 0.058(3) 0.077(4) -0.024(3) 0.001(3) -0.003(3) C28 0.043(3) 0.039(3) 0.043(2) -0.006(2) -0.003(2) 0.006(2) C29 0.032(2) 0.031(2) 0.0235(17) -0.0001(15) 0.0007(16) -0.0075(18) C30 0.033(2) 0.033(2) 0.040(2) -0.0010(18) -0.003(2) -0.0069(19) C31 0.029(2) 0.049(3) 0.051(3) 0.006(2) -0.002(2) -0.004(2) C32 0.049(3) 0.036(2) 0.052(3) 0.004(2) 0.015(2) 0.001(2) C33 0.088(5) 0.035(3) 0.044(3) -0.001(2) 0.004(3) -0.018(3) C34 0.059(3) 0.035(2) 0.033(2) 0.0001(18) -0.006(2) -0.018(2) C35 0.025(2) 0.035(2) 0.042(2) 0.0049(19) 0.0004(19) -0.0002(18) C36 0.038(3) 0.051(3) 0.085(4) -0.015(3) 0.023(3) -0.010(3) C37 0.050(4) 0.123(7) 0.088(5) -0.027(5) 0.034(4) -0.021(4) C38 0.049(4) 0.111(6) 0.085(5) 0.031(5) -0.004(4) -0.037(4) C39 0.063(4) 0.061(4) 0.093(5) 0.019(4) -0.005(4) -0.024(4) C40 0.027(2) 0.027(2) 0.043(2) 0.0045(18) 0.0051(19) -0.0007(17) C41 0.040(3) 0.047(3) 0.056(3) -0.005(2) -0.006(2) 0.007(2) C42 0.048(3) 0.060(4) 0.058(3) -0.021(3) -0.001(3) -0.016(3) C43 0.088(5) 0.038(3) 0.052(3) -0.004(2) 0.008(3) -0.019(3) C44 0.158(9) 0.030(3) 0.080(5) 0.004(3) -0.037(5) -0.002(4) C45 0.098(5) 0.030(3) 0.073(4) 0.001(3) -0.038(4) 0.010(3) C46 0.023(2) 0.030(2) 0.040(2) 0.0014(18) -0.0017(18) 0.0001(17) C47 0.028(2) 0.073(4) 0.047(3) 0.016(3) 0.002(2) 0.003(2) C48 0.034(3) 0.091(5) 0.057(3) 0.015(3) -0.011(3) -0.003(3) C49 0.059(4) 0.048(3) 0.045(3) 0.011(2) -0.007(3) -0.001(3) C50 0.049(3) 0.041(3) 0.046(3) 0.003(2) 0.009(2) -0.002(2) C51 0.030(2) 0.034(2) 0.049(3) 0.000(2) 0.005(2) 0.0003(19) C52 0.028(2) 0.033(2) 0.0263(18) 0.0003(16) 0.0065(16) -0.0036(18) C53 0.035(2) 0.037(2) 0.048(2) -0.006(2) 0.014(2) -0.010(2) C54 0.039(3) 0.040(3) 0.065(3) -0.008(2) 0.012(3) -0.010(2) C55 0.068(4) 0.033(3) 0.058(3) -0.006(2) 0.013(3) -0.009(3) C56 0.049(3) 0.047(3) 0.051(3) 0.001(2) 0.003(3) 0.009(3) C57 0.029(2) 0.033(2) 0.0281(19) -0.0010(16) 0.0030(17) 0.0006(18) C58 0.067(4) 0.041(3) 0.033(2) 0.0025(19) 0.001(2) -0.019(3) C59 0.092(5) 0.047(3) 0.036(2) 0.010(2) -0.011(3) -0.016(3) C60 0.077(4) 0.047(3) 0.044(3) -0.003(2) -0.022(3) -0.004(3) C61 0.046(3) 0.048(3) 0.052(3) -0.011(2) -0.006(2) -0.008(2) C62 0.037(3) 0.040(3) 0.048(3) -0.002(2) 0.007(2) -0.010(2) C63 0.0209(19) 0.033(2) 0.0332(19) 0.0027(17) 0.0041(16) -0.0043(17) C64 0.042(3) 0.076(4) 0.040(3) 0.018(3) 0.003(2) -0.004(3) C65 0.041(3) 0.091(5) 0.067(4) 0.036(4) -0.015(3) -0.004(3) C66 0.037(3) 0.051(3) 0.096(5) 0.007(3) -0.001(3) 0.008(3) C67 0.036(3) 0.058(3) 0.066(3) -0.019(3) 0.006(3) 0.007(3) C68 0.031(2) 0.044(3) 0.040(2) -0.007(2) 0.000(2) -0.005(2) Cl1 0.143(2) 0.131(2) 0.127(2) 0.0310(17) -0.078(2) -0.0401(19) Cl2 0.124(2) 0.1105(17) 0.0946(15) -0.0276(13) 0.0044(14) -0.0372(16) C69 0.148(10) 0.109(7) 0.142(9) 0.031(7) -0.081(8) -0.045(7) O1 0.250(11) 0.145(7) 0.153(7) -0.067(6) -0.005(7) -0.093(7) O2 0.170(8) 0.115(6) 0.156(7) -0.017(5) -0.017(6) -0.050(6) O3 0.123(7) 0.204(10) 0.245(11) -0.088(8) 0.104(7) -0.094(7) N5 0.090(5) 0.109(6) 0.107(5) -0.024(5) -0.027(5) -0.050(5) O4 0.149(6) 0.082(4) 0.066(3) -0.012(3) -0.001(4) -0.005(4) C70 0.107(12) 0.084(10) 0.067(8) -0.025(7) -0.020(8) 0.024(8) C70A 0.14(3) 0.13(3) 0.094(19) 0.038(18) 0.05(2) 0.05(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' Ag Ag -0.8971 1.1015 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 P2 Ag1 P1 110.30(3) . . ? P2 Ag1 P3 110.81(4) . . ? P2 Ag1 P4 109.20(4) . . ? P3 Ag1 P1 109.25(4) . . ? P4 Ag1 P1 108.66(4) . . ? P4 Ag1 P3 108.57(4) . . ? C1 P1 Ag1 110.82(13) . . ? C1 P1 C6 102.25(19) . . ? C1 P1 C12 102.5(2) . . ? C6 P1 Ag1 121.41(14) . . ? C6 P1 C12 102.65(19) . . ? C12 P1 Ag1 114.92(13) . . ? C18 P2 Ag1 115.56(14) . . ? C23 P2 Ag1 113.71(15) . . ? C23 P2 C18 102.5(2) . . ? C23 P2 C29 103.4(2) . . ? C29 P2 Ag1 116.83(13) . . ? C29 P2 C18 103.0(2) . . ? C35 P3 Ag1 111.20(15) . . ? C35 P3 C40 102.5(2) . . ? C35 P3 C46 102.4(2) . . ? C40 P3 Ag1 119.83(15) . . ? C40 P3 C46 102.9(2) . . ? C46 P3 Ag1 115.85(15) . . ? C52 P4 Ag1 110.11(13) . . ? C52 P4 C57 102.44(19) . . ? C52 P4 C63 102.69(19) . . ? C57 P4 Ag1 116.81(15) . . ? C63 P4 Ag1 119.75(13) . . ? C63 P4 C57 102.9(2) . . ? C1 N1 C5 118.1(4) . . ? C18 N2 C22 117.4(5) . . ? C35 N3 C39 117.5(5) . . ? C52 N4 C56 117.4(4) . . ? N1 C1 P1 114.1(3) . . ? N1 C1 C2 121.2(4) . . ? C2 C1 P1 124.6(3) . . ? C1 C2 H2 120.0 . . ? C3 C2 C1 120.0(4) . . ? C3 C2 H2 120.0 . . ? C2 C3 H3 120.4 . . ? C4 C3 C2 119.2(5) . . ? C4 C3 H3 120.4 . . ? C3 C4 H4 120.5 . . ? C3 C4 C5 119.1(5) . . ? C5 C4 H4 120.5 . . ? N1 C5 C4 122.5(5) . . ? N1 C5 H5 118.7 . . ? C4 C5 H5 118.7 . . ? C7 C6 P1 122.7(3) . . ? C11 C6 P1 118.1(3) . . ? C11 C6 C7 119.2(4) . . ? C6 C7 H7 119.3 . . ? C6 C7 C8 121.4(4) . . ? C8 C7 H7 119.3 . . ? C7 C8 H8 120.7 . . ? C7 C8 C9 118.7(5) . . ? C9 C8 H8 120.7 . . ? C8 C9 H9 120.0 . . ? C10 C9 C8 120.0(5) . . ? C10 C9 H9 120.0 . . ? C9 C10 H10 119.2 . . ? C9 C10 C11 121.7(5) . . ? C11 C10 H10 119.2 . . ? C6 C11 C10 119.1(4) . . ? C6 C11 H11 120.5 . . ? C10 C11 H11 120.5 . . ? C13 C12 P1 123.8(4) . . ? C17 C12 P1 116.7(3) . . ? C17 C12 C13 119.5(4) . . ? C12 C13 H13 120.2 . . ? C12 C13 C14 119.6(5) . . ? C14 C13 H13 120.2 . . ? C13 C14 H14 119.5 . . ? C15 C14 C13 121.1(5) . . ? C15 C14 H14 119.5 . . ? C14 C15 H15 120.1 . . ? C14 C15 C16 119.8(5) . . ? C16 C15 H15 120.1 . . ? C15 C16 H16 120.1 . . ? C17 C16 C15 119.8(5) . . ? C17 C16 H16 120.1 . . ? C12 C17 C16 120.2(4) . . ? C12 C17 H17 119.9 . . ? C16 C17 H17 119.9 . . ? N2 C18 P2 123.5(4) . . ? N2 C18 C19 122.2(4) . . ? C19 C18 P2 114.3(4) . . ? C18 C19 H19 121.3 . . ? C20 C19 C18 117.5(5) . . ? C20 C19 H19 121.3 . . ? C19 C20 H20 119.1 . . ? C21 C20 C19 121.8(5) . . ? C21 C20 H20 119.1 . . ? C20 C21 H21 120.4 . . ? C22 C21 C20 119.2(5) . . ? C22 C21 H21 120.4 . . ? N2 C22 H22 119.0 . . ? C21 C22 N2 121.9(6) . . ? C21 C22 H22 119.0 . . ? C24 C23 P2 123.6(4) . . ? C28 C23 P2 115.8(4) . . ? C28 C23 C24 120.7(5) . . ? C23 C24 H24 120.3 . . ? C23 C24 C25 119.4(5) . . ? C25 C24 H24 120.3 . . ? C24 C25 H25 119.7 . . ? C26 C25 C24 120.6(5) . . ? C26 C25 H25 119.7 . . ? C25 C26 H26 120.4 . . ? C25 C26 C27 119.2(5) . . ? C27 C26 H26 120.4 . . ? C26 C27 H27 119.5 . . ? C26 C27 C28 121.1(6) . . ? C28 C27 H27 119.5 . . ? C23 C28 C27 119.0(5) . . ? C23 C28 H28 120.5 . . ? C27 C28 H28 120.5 . . ? C30 C29 P2 123.6(3) . . ? C34 C29 P2 116.5(3) . . ? C34 C29 C30 119.9(4) . . ? C29 C30 H30 120.0 . . ? C29 C30 C31 120.1(4) . . ? C31 C30 H30 120.0 . . ? C30 C31 H31 119.9 . . ? C32 C31 C30 120.2(5) . . ? C32 C31 H31 119.9 . . ? C31 C32 H32 120.4 . . ? C31 C32 C33 119.1(5) . . ? C33 C32 H32 120.4 . . ? C32 C33 H33 119.6 . . ? C34 C33 C32 120.9(5) . . ? C34 C33 H33 119.6 . . ? C29 C34 H34 120.1 . . ? C33 C34 C29 119.7(5) . . ? C33 C34 H34 120.1 . . ? N3 C35 P3 112.9(4) . . ? N3 C35 C36 122.7(5) . . ? C36 C35 P3 124.5(4) . . ? C35 C36 H36 120.5 . . ? C35 C36 C37 119.0(6) . . ? C37 C36 H36 120.5 . . ? C36 C37 H37 121.1 . . ? C38 C37 C36 117.8(7) . . ? C38 C37 H37 121.1 . . ? C37 C38 H38 119.9 . . ? C39 C38 C37 120.1(6) . . ? C39 C38 H38 119.9 . . ? N3 C39 H39 118.6 . . ? C38 C39 N3 122.9(6) . . ? C38 C39 H39 118.6 . . ? C41 C40 P3 119.6(4) . . ? C41 C40 C45 117.5(5) . . ? C45 C40 P3 122.9(4) . . ? C40 C41 H41 119.4 . . ? C40 C41 C42 121.3(5) . . ? C42 C41 H41 119.4 . . ? C41 C42 H42 119.9 . . ? C43 C42 C41 120.2(5) . . ? C43 C42 H42 119.9 . . ? C42 C43 H43 120.1 . . ? C42 C43 C44 119.8(5) . . ? C44 C43 H43 120.1 . . ? C43 C44 H44 119.7 . . ? C43 C44 C45 120.7(6) . . ? C45 C44 H44 119.7 . . ? C40 C45 C44 120.4(6) . . ? C40 C45 H45 119.8 . . ? C44 C45 H45 119.8 . . ? C47 C46 P3 124.3(4) . . ? C47 C46 C51 119.1(4) . . ? C51 C46 P3 116.7(3) . . ? C46 C47 H47 119.9 . . ? C46 C47 C48 120.1(5) . . ? C48 C47 H47 119.9 . . ? C47 C48 H48 119.6 . . ? C49 C48 C47 120.8(5) . . ? C49 C48 H48 119.6 . . ? C48 C49 H49 120.4 . . ? C50 C49 C48 119.3(5) . . ? C50 C49 H49 120.4 . . ? C49 C50 H50 119.7 . . ? C49 C50 C51 120.5(5) . . ? C51 C50 H50 119.7 . . ? C46 C51 H51 119.9 . . ? C50 C51 C46 120.2(5) . . ? C50 C51 H51 119.9 . . ? N4 C52 P4 112.2(3) . . ? N4 C52 C53 122.5(4) . . ? C53 C52 P4 125.2(4) . . ? C52 C53 H53 120.7 . . ? C52 C53 C54 118.5(5) . . ? C54 C53 H53 120.7 . . ? C53 C54 H54 120.5 . . ? C55 C54 C53 119.0(5) . . ? C55 C54 H54 120.5 . . ? C54 C55 H55 120.2 . . ? C54 C55 C56 119.7(5) . . ? C56 C55 H55 120.2 . . ? N4 C56 C55 122.8(5) . . ? N4 C56 H56 118.6 . . ? C55 C56 H56 118.6 . . ? C58 C57 P4 123.1(3) . . ? C58 C57 C62 119.1(4) . . ? C62 C57 P4 117.8(3) . . ? C57 C58 H58 120.1 . . ? C57 C58 C59 119.7(5) . . ? C59 C58 H58 120.1 . . ? C58 C59 H59 119.8 . . ? C60 C59 C58 120.5(5) . . ? C60 C59 H59 119.8 . . ? C59 C60 H60 120.1 . . ? C61 C60 C59 119.8(5) . . ? C61 C60 H60 120.1 . . ? C60 C61 H61 119.8 . . ? C60 C61 C62 120.5(5) . . ? C62 C61 H61 119.8 . . ? C57 C62 H62 119.8 . . ? C61 C62 C57 120.5(5) . . ? C61 C62 H62 119.8 . . ? C64 C63 P4 117.0(4) . . ? C68 C63 P4 123.0(3) . . ? C68 C63 C64 120.0(5) . . ? C63 C64 H64 120.7 . . ? C63 C64 C65 118.6(5) . . ? C65 C64 H64 120.7 . . ? C64 C65 H65 119.3 . . ? C66 C65 C64 121.4(5) . . ? C66 C65 H65 119.3 . . ? C65 C66 H66 120.3 . . ? C65 C66 C67 119.4(5) . . ? C67 C66 H66 120.3 . . ? C66 C67 H67 120.1 . . ? C66 C67 C68 119.9(5) . . ? C68 C67 H67 120.1 . . ? C63 C68 C67 120.7(5) . . ? C63 C68 H68 119.6 . . ? C67 C68 H68 119.6 . . ? Cl1 C69 Cl2 114.4(6) . . ? Cl1 C69 H69A 108.6 . . ? Cl1 C69 H69B 108.6 . . ? Cl2 C69 H69A 108.6 . . ? Cl2 C69 H69B 108.6 . . ? H69A C69 H69B 107.6 . . ? O1 N5 O2 117.3(11) . . ? O1 N5 O3 124.2(10) . . ? O2 N5 O3 117.8(9) . . ? C70 O4 H4A 109.5 . . ? C70A O4 H4B 109.5 . . ? O4 C70 H70A 109.5 . . ? O4 C70 H70B 109.5 . . ? O4 C70 H70C 109.5 . . ? H70A C70 H70B 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? O4 C70A H70D 109.5 . . ? O4 C70A H70E 109.5 . . ? O4 C70A H70F 109.5 . . ? H70D C70A H70E 109.5 . . ? H70D C70A H70F 109.5 . . ? H70E C70A H70F 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 Ag1 P1 2.5818(10) . ? Ag1 P2 2.5614(10) . ? Ag1 P3 2.5806(11) . ? Ag1 P4 2.5779(10) . ? P1 C1 1.816(5) . ? P1 C6 1.821(4) . ? P1 C12 1.821(4) . ? P2 C18 1.836(4) . ? P2 C23 1.819(4) . ? P2 C29 1.821(5) . ? P3 C35 1.821(5) . ? P3 C40 1.822(4) . ? P3 C46 1.831(4) . ? P4 C52 1.824(4) . ? P4 C57 1.828(4) . ? P4 C63 1.825(4) . ? N1 C1 1.352(6) . ? N1 C5 1.364(8) . ? N2 C18 1.362(7) . ? N2 C22 1.409(7) . ? N3 C35 1.344(6) . ? N3 C39 1.356(8) . ? N4 C52 1.337(6) . ? N4 C56 1.350(7) . ? C1 C2 1.387(6) . ? C2 H2 0.9500 . ? C2 C3 1.382(7) . ? C3 H3 0.9500 . ? C3 C4 1.367(8) . ? C4 H4 0.9500 . ? C4 C5 1.380(8) . ? C5 H5 0.9500 . ? C6 C7 1.382(6) . ? C6 C11 1.378(6) . ? C7 H7 0.9500 . ? C7 C8 1.383(6) . ? C8 H8 0.9500 . ? C8 C9 1.390(7) . ? C9 H9 0.9500 . ? C9 C10 1.350(8) . ? C10 H10 0.9500 . ? C10 C11 1.392(7) . ? C11 H11 0.9500 . ? C12 C13 1.382(6) . ? C12 C17 1.373(7) . ? C13 H13 0.9500 . ? C13 C14 1.394(7) . ? C14 H14 0.9500 . ? C14 C15 1.341(8) . ? C15 H15 0.9500 . ? C15 C16 1.389(8) . ? C16 H16 0.9500 . ? C16 C17 1.387(7) . ? C17 H17 0.9500 . ? C18 C19 1.385(6) . ? C19 H19 0.9500 . ? C19 C20 1.382(8) . ? C20 H20 0.9500 . ? C20 C21 1.369(9) . ? C21 H21 0.9500 . ? C21 C22 1.336(9) . ? C22 H22 0.9500 . ? C23 C24 1.380(6) . ? C23 C28 1.362(7) . ? C24 H24 0.9500 . ? C24 C25 1.394(7) . ? C25 H25 0.9500 . ? C25 C26 1.357(9) . ? C26 H26 0.9500 . ? C26 C27 1.381(9) . ? C27 H27 0.9500 . ? C27 C28 1.389(8) . ? C28 H28 0.9500 . ? C29 C30 1.376(6) . ? C29 C34 1.368(6) . ? C30 H30 0.9500 . ? C30 C31 1.387(7) . ? C31 H31 0.9500 . ? C31 C32 1.356(7) . ? C32 H32 0.9500 . ? C32 C33 1.392(8) . ? C33 H33 0.9500 . ? C33 C34 1.366(8) . ? C34 H34 0.9500 . ? C35 C36 1.368(7) . ? C36 H36 0.9500 . ? C36 C37 1.406(8) . ? C37 H37 0.9500 . ? C37 C38 1.373(11) . ? C38 H38 0.9500 . ? C38 C39 1.350(11) . ? C39 H39 0.9500 . ? C40 C41 1.366(7) . ? C40 C45 1.370(7) . ? C41 H41 0.9500 . ? C41 C42 1.389(7) . ? C42 H42 0.9500 . ? C42 C43 1.334(8) . ? C43 H43 0.9500 . ? C43 C44 1.352(10) . ? C44 H44 0.9500 . ? C44 C45 1.386(8) . ? C45 H45 0.9500 . ? C46 C47 1.374(6) . ? C46 C51 1.384(6) . ? C47 H47 0.9500 . ? C47 C48 1.380(8) . ? C48 H48 0.9500 . ? C48 C49 1.369(8) . ? C49 H49 0.9500 . ? C49 C50 1.369(8) . ? C50 H50 0.9500 . ? C50 C51 1.380(7) . ? C51 H51 0.9500 . ? C52 C53 1.391(6) . ? C53 H53 0.9500 . ? C53 C54 1.391(7) . ? C54 H54 0.9500 . ? C54 C55 1.350(8) . ? C55 H55 0.9500 . ? C55 C56 1.377(8) . ? C56 H56 0.9500 . ? C57 C58 1.378(6) . ? C57 C62 1.387(6) . ? C58 H58 0.9500 . ? C58 C59 1.393(7) . ? C59 H59 0.9500 . ? C59 C60 1.377(8) . ? C60 H60 0.9500 . ? C60 C61 1.357(8) . ? C61 H61 0.9500 . ? C61 C62 1.383(7) . ? C62 H62 0.9500 . ? C63 C64 1.382(6) . ? C63 C68 1.377(6) . ? C64 H64 0.9500 . ? C64 C65 1.394(9) . ? C65 H65 0.9500 . ? C65 C66 1.373(10) . ? C66 H66 0.9500 . ? C66 C67 1.375(9) . ? C67 H67 0.9500 . ? C67 C68 1.383(7) . ? C68 H68 0.9500 . ? Cl1 C69 1.711(9) . ? Cl2 C69 1.742(10) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? O1 N5 1.199(10) . ? O2 N5 1.212(10) . ? O3 N5 1.258(11) . ? O4 H4A 0.8400 . ? O4 H4B 0.8400 . ? O4 C70 1.421(9) . ? O4 C70A 1.420(10) . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C70A H70D 0.9800 . ? C70A H70E 0.9800 . ? C70A H70F 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 Ag1 P1 C1 N1 -43.6(3) . . . . ? Ag1 P1 C1 C2 132.3(3) . . . . ? Ag1 P1 C6 C7 153.4(3) . . . . ? Ag1 P1 C6 C11 -29.6(4) . . . . ? Ag1 P1 C12 C13 130.5(4) . . . . ? Ag1 P1 C12 C17 -48.5(4) . . . . ? Ag1 P2 C18 N2 128.0(4) . . . . ? Ag1 P2 C18 C19 -52.1(4) . . . . ? Ag1 P2 C23 C24 136.7(4) . . . . ? Ag1 P2 C23 C28 -42.3(4) . . . . ? Ag1 P2 C29 C30 140.8(3) . . . . ? Ag1 P2 C29 C34 -38.0(4) . . . . ? Ag1 P3 C35 N3 -42.4(4) . . . . ? Ag1 P3 C35 C36 136.6(5) . . . . ? Ag1 P3 C40 C41 -30.2(5) . . . . ? Ag1 P3 C40 C45 150.4(5) . . . . ? Ag1 P3 C46 C47 129.5(4) . . . . ? Ag1 P3 C46 C51 -48.9(4) . . . . ? Ag1 P4 C52 N4 -46.8(3) . . . . ? Ag1 P4 C52 C53 130.3(4) . . . . ? Ag1 P4 C57 C58 138.9(4) . . . . ? Ag1 P4 C57 C62 -41.6(4) . . . . ? Ag1 P4 C63 C64 -39.7(4) . . . . ? Ag1 P4 C63 C68 141.3(3) . . . . ? P1 C1 C2 C3 -174.8(4) . . . . ? P1 C6 C7 C8 176.3(4) . . . . ? P1 C6 C11 C10 -177.3(4) . . . . ? P1 C12 C13 C14 -178.6(4) . . . . ? P1 C12 C17 C16 178.8(4) . . . . ? P2 C18 C19 C20 179.7(4) . . . . ? P2 C23 C24 C25 -179.7(4) . . . . ? P2 C23 C28 C27 179.0(4) . . . . ? P2 C29 C30 C31 -178.9(4) . . . . ? P2 C29 C34 C33 179.0(4) . . . . ? P3 C35 C36 C37 -178.1(5) . . . . ? P3 C40 C41 C42 -177.3(4) . . . . ? P3 C40 C45 C44 176.4(6) . . . . ? P3 C46 C47 C48 -178.8(5) . . . . ? P3 C46 C51 C50 178.9(4) . . . . ? P4 C52 C53 C54 -177.4(4) . . . . ? P4 C57 C58 C59 178.6(5) . . . . ? P4 C57 C62 C61 -178.9(4) . . . . ? P4 C63 C64 C65 179.6(4) . . . . ? P4 C63 C68 C67 179.1(4) . . . . ? N1 C1 C2 C3 0.8(7) . . . . ? N2 C18 C19 C20 -0.4(8) . . . . ? N3 C35 C36 C37 0.8(9) . . . . ? N4 C52 C53 C54 -0.6(7) . . . . ? C1 P1 C6 C7 -82.6(4) . . . . ? C1 P1 C6 C11 94.3(4) . . . . ? C1 P1 C12 C13 10.2(4) . . . . ? C1 P1 C12 C17 -168.8(3) . . . . ? C1 N1 C5 C4 -0.3(7) . . . . ? C1 C2 C3 C4 -0.3(7) . . . . ? C2 C3 C4 C5 -0.4(8) . . . . ? C3 C4 C5 N1 0.7(8) . . . . ? C5 N1 C1 P1 175.5(4) . . . . ? C5 N1 C1 C2 -0.5(6) . . . . ? C6 P1 C1 N1 -174.4(3) . . . . ? C6 P1 C1 C2 1.5(4) . . . . ? C6 P1 C12 C13 -95.6(4) . . . . ? C6 P1 C12 C17 85.4(4) . . . . ? C6 C7 C8 C9 1.4(8) . . . . ? C7 C6 C11 C10 -0.3(7) . . . . ? C7 C8 C9 C10 -1.3(8) . . . . ? C8 C9 C10 C11 0.4(9) . . . . ? C9 C10 C11 C6 0.4(8) . . . . ? C11 C6 C7 C8 -0.6(7) . . . . ? C12 P1 C1 N1 79.5(3) . . . . ? C12 P1 C1 C2 -104.6(4) . . . . ? C12 P1 C6 C7 23.4(4) . . . . ? C12 P1 C6 C11 -159.7(4) . . . . ? C12 C13 C14 C15 -0.4(9) . . . . ? C13 C12 C17 C16 -0.2(7) . . . . ? C13 C14 C15 C16 0.3(9) . . . . ? C14 C15 C16 C17 -0.1(9) . . . . ? C15 C16 C17 C12 0.1(8) . . . . ? C17 C12 C13 C14 0.3(7) . . . . ? C18 P2 C23 C24 -97.8(4) . . . . ? C18 P2 C23 C28 83.2(4) . . . . ? C18 P2 C29 C30 12.9(4) . . . . ? C18 P2 C29 C34 -165.9(3) . . . . ? C18 N2 C22 C21 -0.2(10) . . . . ? C18 C19 C20 C21 -0.2(9) . . . . ? C19 C20 C21 C22 0.5(10) . . . . ? C20 C21 C22 N2 -0.4(11) . . . . ? C22 N2 C18 P2 -179.6(4) . . . . ? C22 N2 C18 C19 0.5(8) . . . . ? C23 P2 C18 N2 3.7(5) . . . . ? C23 P2 C18 C19 -176.4(4) . . . . ? C23 P2 C29 C30 -93.5(4) . . . . ? C23 P2 C29 C34 87.6(4) . . . . ? C23 C24 C25 C26 0.5(9) . . . . ? C24 C23 C28 C27 0.0(7) . . . . ? C24 C25 C26 C27 0.5(9) . . . . ? C25 C26 C27 C28 -1.3(9) . . . . ? C26 C27 C28 C23 1.0(8) . . . . ? C28 C23 C24 C25 -0.7(7) . . . . ? C29 P2 C18 N2 -103.4(4) . . . . ? C29 P2 C18 C19 76.5(4) . . . . ? C29 P2 C23 C24 9.0(4) . . . . ? C29 P2 C23 C28 -170.0(3) . . . . ? C29 C30 C31 C32 0.0(7) . . . . ? C30 C29 C34 C33 0.1(7) . . . . ? C30 C31 C32 C33 0.1(8) . . . . ? C31 C32 C33 C34 -0.1(8) . . . . ? C32 C33 C34 C29 -0.1(8) . . . . ? C34 C29 C30 C31 -0.1(7) . . . . ? C35 P3 C40 C41 93.4(4) . . . . ? C35 P3 C40 C45 -86.0(5) . . . . ? C35 P3 C46 C47 8.3(5) . . . . ? C35 P3 C46 C51 -170.1(3) . . . . ? C35 N3 C39 C38 -2.3(10) . . . . ? C35 C36 C37 C38 0.5(11) . . . . ? C36 C37 C38 C39 -2.7(12) . . . . ? C37 C38 C39 N3 3.7(11) . . . . ? C39 N3 C35 P3 179.0(4) . . . . ? C39 N3 C35 C36 0.0(8) . . . . ? C40 P3 C35 N3 -171.6(4) . . . . ? C40 P3 C35 C36 7.4(5) . . . . ? C40 P3 C46 C47 -97.8(5) . . . . ? C40 P3 C46 C51 83.8(4) . . . . ? C40 C41 C42 C43 0.7(9) . . . . ? C41 C40 C45 C44 -3.1(10) . . . . ? C41 C42 C43 C44 -2.7(10) . . . . ? C42 C43 C44 C45 1.8(12) . . . . ? C43 C44 C45 C40 1.2(13) . . . . ? C45 C40 C41 C42 2.2(8) . . . . ? C46 P3 C35 N3 82.0(4) . . . . ? C46 P3 C35 C36 -99.0(5) . . . . ? C46 P3 C40 C41 -160.5(4) . . . . ? C46 P3 C40 C45 20.1(6) . . . . ? C46 C47 C48 C49 0.6(10) . . . . ? C47 C46 C51 C50 0.4(7) . . . . ? C47 C48 C49 C50 -0.7(10) . . . . ? C48 C49 C50 C51 0.7(8) . . . . ? C49 C50 C51 C46 -0.6(7) . . . . ? C51 C46 C47 C48 -0.4(8) . . . . ? C52 P4 C57 C58 18.5(5) . . . . ? C52 P4 C57 C62 -162.0(4) . . . . ? C52 P4 C63 C64 82.6(4) . . . . ? C52 P4 C63 C68 -96.4(4) . . . . ? C52 N4 C56 C55 -0.5(7) . . . . ? C52 C53 C54 C55 0.9(8) . . . . ? C53 C54 C55 C56 -1.0(9) . . . . ? C54 C55 C56 N4 0.8(9) . . . . ? C56 N4 C52 P4 177.6(4) . . . . ? C56 N4 C52 C53 0.4(6) . . . . ? C57 P4 C52 N4 78.1(3) . . . . ? C57 P4 C52 C53 -104.8(4) . . . . ? C57 P4 C63 C64 -171.2(4) . . . . ? C57 P4 C63 C68 9.7(4) . . . . ? C57 C58 C59 C60 1.0(10) . . . . ? C58 C57 C62 C61 0.7(8) . . . . ? C58 C59 C60 C61 -0.8(10) . . . . ? C59 C60 C61 C62 0.5(10) . . . . ? C60 C61 C62 C57 -0.5(9) . . . . ? C62 C57 C58 C59 -1.0(8) . . . . ? C63 P4 C52 N4 -175.5(3) . . . . ? C63 P4 C52 C53 1.7(4) . . . . ? C63 P4 C57 C58 -87.8(5) . . . . ? C63 P4 C57 C62 91.7(4) . . . . ? C63 C64 C65 C66 0.9(9) . . . . ? C64 C63 C68 C67 0.1(7) . . . . ? C64 C65 C66 C67 0.7(10) . . . . ? C65 C66 C67 C68 -2.0(9) . . . . ? C66 C67 C68 C63 1.6(8) . . . . ? C68 C63 C64 C65 -1.3(8) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.735(3) 2 0.265(3)