#------------------------------------------------------------------------------ #$Date: 2025-06-21 03:19:21 +0300 (Sat, 21 Jun 2025) $ #$Revision: 300149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/49/1574913.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_1574913 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 'C51 H42 Ag2 N5 O6 P3, 2(C H2 Cl2)' _chemical_formula_sum 'C53 H46 Ag2 Cl4 N5 O6 P3' _chemical_formula_weight 1299.40 _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 2023-12-05 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2024-12-26 deposited with the CCDC. 2025-06-19 downloaded from the CCDC. ; _cell_angle_alpha 96.679(2) _cell_angle_beta 92.826(2) _cell_angle_gamma 116.357(2) _cell_formula_units_Z 2 _cell_length_a 12.0794(2) _cell_length_b 12.6498(2) _cell_length_c 19.7666(4) _cell_measurement_reflns_used 26923 _cell_measurement_temperature 170.00(10) _cell_measurement_theta_max 30.6200 _cell_measurement_theta_min 1.8020 _cell_volume 2670.68(10) _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 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 170.00(10) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.841 _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 -54.00 -28.00 0.50 0.50 -- 5.00 45.00 168.38 52 2 \w 10.00 78.00 0.50 0.50 -- -10.80 45.00 175.12 136 3 \w -100.00 71.00 0.50 0.50 -- -10.80 45.00 48.28 342 4 \w -100.00 53.00 0.50 0.50 -- -10.80 45.00 150.00 306 5 \w 12.00 78.00 0.50 0.50 -- -10.80 45.00 -18.80 132 6 \w -65.00 25.00 0.50 0.50 -- -10.80 45.00 90.00 180 ; _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 -0.0592083000 _diffrn_orient_matrix_UB_12 -0.0117022000 _diffrn_orient_matrix_UB_13 0.0103850000 _diffrn_orient_matrix_UB_21 -0.0053070000 _diffrn_orient_matrix_UB_22 0.0382295000 _diffrn_orient_matrix_UB_23 -0.0221205000 _diffrn_orient_matrix_UB_31 -0.0285764000 _diffrn_orient_matrix_UB_32 -0.0491236000 _diffrn_orient_matrix_UB_33 -0.0269284000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0244 _diffrn_reflns_av_unetI/netI 0.0279 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.841 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 45683 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.841 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.036 _diffrn_reflns_theta_min 1.818 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.078 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.90049 _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 black _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 1.616 _exptl_crystal_description block _exptl_crystal_F_000 1308 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.049 _refine_diff_density_min -1.045 _refine_diff_density_rms 0.069 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 658 _refine_ls_number_reflns 14366 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.051 _refine_ls_R_factor_all 0.0366 _refine_ls_R_factor_gt 0.0294 _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^)+(0.0257P)^2^+2.0354P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0672 _refine_ls_wR_factor_ref 0.0700 _reflns_Friedel_coverage 0.000 _reflns_number_gt 12311 _reflns_number_total 14366 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nr01269d2.cif _cod_data_source_block mx11321 _cod_original_cell_volume 2670.68(9) _cod_database_code 1574913 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula CHAgNOCl _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2.a Secondary CH2 refined with riding coordinates: C52(H52A,H52B), C53(H53A,H53B) 2.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) ; _shelx_res_file ; TITL mx11321_a.res in P-1 mx11321.res created by SHELXL-2018/3 at 11:39:33 on 05-Dec-2023 REM Old TITL MX11321 in P-1 REM SHELXT solution in P-1: R1 0.090, Rweak 0.005, Alpha 0.071 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C21 N7 O7 Cl6 Ag2 CELL 0.71073 12.0794 12.6498 19.7666 96.679 92.826 116.357 ZERR 2 0.0002 0.0002 0.0004 0.002 0.002 0.002 LATT 1 SFAC C H Ag Cl N O P UNIT 106 92 4 8 10 12 6 L.S. 4 PLAN 7 TEMP -103 CONF BOND LIST 6 MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.025700 2.035400 FVAR 0.32534 AG1 3 0.277591 0.672693 0.350806 11.00000 0.02226 0.01808 = 0.02293 0.00143 0.00060 0.00696 AG2 3 0.243103 0.714793 0.202740 11.00000 0.02270 0.02634 = 0.02145 0.00055 0.00070 0.01199 P1 7 0.491824 0.770771 0.311927 11.00000 0.01739 0.01862 = 0.02128 0.00131 0.00017 0.00648 P2 7 0.156817 0.461515 0.299016 11.00000 0.02009 0.01639 = 0.02322 0.00194 -0.00107 0.00595 P3 7 0.128276 0.799243 0.263617 11.00000 0.02175 0.01923 = 0.02090 0.00269 0.00156 0.00960 O1 6 0.337111 0.709305 0.474892 11.00000 0.07676 0.03923 = 0.03008 0.00938 0.00492 0.03612 O2 6 0.392989 0.639780 0.557029 11.00000 0.08214 0.04998 = 0.02813 0.00425 -0.01374 0.03113 O3 6 0.290351 0.523363 0.464407 11.00000 0.06545 0.02874 = 0.04300 0.00230 -0.01555 0.01244 O4 6 0.195832 0.725428 0.077853 11.00000 0.05221 0.03754 = 0.02984 0.00629 -0.00166 0.01573 O5 6 0.253253 0.862288 0.014646 11.00000 0.09028 0.04192 = 0.04140 0.01517 -0.02123 0.00569 O6 6 0.367384 0.884141 0.106579 11.00000 0.03643 0.05596 = 0.04849 0.00363 -0.00985 0.00800 N1 5 0.403074 0.670541 0.182404 11.00000 0.02335 0.02481 = 0.02210 -0.00030 0.00116 0.01062 N2 5 0.092918 0.500093 0.175176 11.00000 0.02260 0.02036 = 0.02628 0.00075 -0.00225 0.00883 N3 5 0.261780 0.857098 0.386101 11.00000 0.02290 0.01931 = 0.02325 0.00086 0.00128 0.00835 N4 5 0.338239 0.624002 0.498852 11.00000 0.03235 0.02452 = 0.01966 0.00447 0.00517 0.00867 N5 5 0.272256 0.822942 0.066353 11.00000 0.03594 0.04091 = 0.02378 -0.00192 -0.00115 0.01490 C1 1 0.495501 0.689196 0.230020 11.00000 0.02094 0.02205 = 0.02373 0.00167 0.00337 0.00846 C2 1 0.583997 0.650314 0.217080 11.00000 0.02885 0.03952 = 0.03590 0.00143 0.00215 0.01979 AFIX 43 H2 2 0.647712 0.663527 0.251970 11.00000 -1.20000 AFIX 0 C3 1 0.577781 0.591574 0.152045 11.00000 0.04825 0.05911 = 0.04227 -0.00114 0.00934 0.03810 AFIX 43 H3 2 0.636953 0.563432 0.141743 11.00000 -1.20000 AFIX 0 C4 1 0.484606 0.574803 0.102803 11.00000 0.05807 0.06068 = 0.02863 -0.00704 0.00730 0.03775 AFIX 43 H4 2 0.479073 0.535700 0.057811 11.00000 -1.20000 AFIX 0 C5 1 0.399249 0.615523 0.119606 11.00000 0.03890 0.04031 = 0.02434 -0.00353 -0.00064 0.01970 AFIX 43 H5 2 0.335355 0.604080 0.085314 11.00000 -1.20000 AFIX 0 C6 1 0.612088 0.769057 0.369637 11.00000 0.02162 0.02108 = 0.02327 0.00051 -0.00063 0.00941 C7 1 0.575530 0.676698 0.408688 11.00000 0.03105 0.02252 = 0.03224 0.00476 0.00322 0.01186 AFIX 43 H7 2 0.491147 0.617719 0.403300 11.00000 -1.20000 AFIX 0 C8 1 0.660272 0.669834 0.455043 11.00000 0.04791 0.03527 = 0.03185 0.00909 0.00389 0.02735 AFIX 43 H8 2 0.634743 0.605668 0.480801 11.00000 -1.20000 AFIX 0 C9 1 0.781805 0.756243 0.463798 11.00000 0.04366 0.04377 = 0.03696 -0.00008 -0.01090 0.02897 AFIX 43 H9 2 0.840015 0.752583 0.496378 11.00000 -1.20000 AFIX 0 C10 1 0.819867 0.848357 0.425545 11.00000 0.02595 0.03701 = 0.05113 0.00122 -0.01136 0.01357 AFIX 43 H10 2 0.904209 0.907534 0.431760 11.00000 -1.20000 AFIX 0 C11 1 0.735632 0.854953 0.378099 11.00000 0.02219 0.02681 = 0.03996 0.00797 -0.00201 0.00754 AFIX 43 H11 2 0.762297 0.917974 0.351477 11.00000 -1.20000 AFIX 0 C12 1 0.554859 0.923736 0.294442 11.00000 0.01681 0.02018 = 0.03159 0.00484 -0.00001 0.00709 C13 1 0.572607 0.953584 0.229268 11.00000 0.04094 0.02772 = 0.03430 0.00823 0.00061 0.00439 AFIX 43 H13 2 0.555765 0.893365 0.191175 11.00000 -1.20000 AFIX 0 C14 1 0.615023 1.071584 0.219742 11.00000 0.05954 0.03651 = 0.05271 0.02323 -0.00041 0.00577 AFIX 43 H14 2 0.626599 1.091630 0.174901 11.00000 -1.20000 AFIX 0 C15 1 0.640418 1.159497 0.274037 11.00000 0.03769 0.02332 = 0.07995 0.01456 -0.00462 0.00777 AFIX 43 H15 2 0.670465 1.240130 0.266838 11.00000 -1.20000 AFIX 0 C16 1 0.622520 1.131330 0.338994 11.00000 0.03737 0.02505 = 0.06737 -0.00381 -0.00159 0.01428 AFIX 43 H16 2 0.639902 1.192253 0.376767 11.00000 -1.20000 AFIX 0 C17 1 0.578961 1.013525 0.349093 11.00000 0.03621 0.02837 = 0.03950 0.00076 0.00374 0.01592 AFIX 43 H17 2 0.565415 0.993909 0.393909 11.00000 -1.20000 AFIX 0 C18 1 0.052621 0.421163 0.219285 11.00000 0.02122 0.02219 = 0.02335 0.00078 -0.00123 0.01012 C19 1 -0.054875 0.314252 0.202939 11.00000 0.02624 0.02383 = 0.03394 0.00519 -0.00436 0.00261 AFIX 43 H19 2 -0.082481 0.260209 0.235109 11.00000 -1.20000 AFIX 0 C20 1 -0.121341 0.287363 0.139195 11.00000 0.02791 0.02898 = 0.03985 0.00213 -0.01080 0.00005 AFIX 43 H20 2 -0.195107 0.214271 0.126972 11.00000 -1.20000 AFIX 0 C21 1 -0.080243 0.366710 0.093739 11.00000 0.03317 0.03281 = 0.02937 -0.00043 -0.00874 0.01180 AFIX 43 H21 2 -0.124277 0.349619 0.049496 11.00000 -1.20000 AFIX 0 C22 1 0.026761 0.472141 0.113811 11.00000 0.03163 0.02487 = 0.02689 0.00081 -0.00246 0.01179 AFIX 43 H22 2 0.054874 0.527678 0.082481 11.00000 -1.20000 AFIX 0 C23 1 0.062547 0.355893 0.352824 11.00000 0.01997 0.02544 = 0.02571 0.00563 -0.00086 0.00546 C24 1 0.044549 0.238002 0.344158 11.00000 0.02752 0.02403 = 0.03858 0.00759 -0.00118 0.00465 AFIX 43 H24 2 0.082907 0.211547 0.309848 11.00000 -1.20000 AFIX 0 C25 1 -0.028999 0.159591 0.385402 11.00000 0.03070 0.03338 = 0.05370 0.01928 -0.00378 -0.00092 AFIX 43 H25 2 -0.039837 0.079837 0.379736 11.00000 -1.20000 AFIX 0 C26 1 -0.086054 0.196116 0.434160 11.00000 0.02651 0.05637 = 0.04956 0.02699 0.00228 0.00013 AFIX 43 H26 2 -0.137251 0.141459 0.461876 11.00000 -1.20000 AFIX 0 C27 1 -0.069703 0.311568 0.443283 11.00000 0.03001 0.07826 = 0.03730 0.01202 0.01067 0.01904 AFIX 43 H27 2 -0.109916 0.336382 0.477201 11.00000 -1.20000 AFIX 0 C28 1 0.005675 0.392750 0.403010 11.00000 0.03036 0.04288 = 0.03428 0.00515 0.00393 0.01551 AFIX 43 H28 2 0.017904 0.472952 0.410006 11.00000 -1.20000 AFIX 0 C29 1 0.261889 0.399932 0.272257 11.00000 0.01992 0.01824 = 0.03063 0.00195 -0.00124 0.00575 C30 1 0.269252 0.364904 0.204311 11.00000 0.03143 0.03496 = 0.03322 0.00072 -0.00061 0.01845 AFIX 43 H30 2 0.219027 0.374009 0.169186 11.00000 -1.20000 AFIX 0 C31 1 0.348831 0.316777 0.186853 11.00000 0.03837 0.04680 = 0.04216 -0.00239 0.00477 0.02420 AFIX 43 H31 2 0.352773 0.293050 0.139998 11.00000 -1.20000 AFIX 0 C32 1 0.422098 0.303257 0.237124 11.00000 0.03062 0.03956 = 0.06066 0.00885 0.00694 0.02160 AFIX 43 H32 2 0.476128 0.269605 0.225053 11.00000 -1.20000 AFIX 0 C33 1 0.417157 0.338600 0.305185 11.00000 0.02617 0.04200 = 0.05202 0.01663 -0.00022 0.01677 AFIX 43 H33 2 0.468201 0.329525 0.339855 11.00000 -1.20000 AFIX 0 C34 1 0.338011 0.387340 0.323269 11.00000 0.02398 0.03036 = 0.03295 0.00710 -0.00220 0.00923 AFIX 43 H34 2 0.335467 0.412124 0.370171 11.00000 -1.20000 AFIX 0 C35 1 0.213692 0.902718 0.341632 11.00000 0.02504 0.02059 = 0.02294 0.00209 0.00367 0.01037 C36 1 0.236354 1.021212 0.351862 11.00000 0.04379 0.02457 = 0.02876 0.00278 0.00061 0.01725 AFIX 43 H36 2 0.200821 1.050539 0.319426 11.00000 -1.20000 AFIX 0 C37 1 0.311144 1.096183 0.409713 11.00000 0.05486 0.01971 = 0.03250 -0.00019 0.00468 0.01602 AFIX 43 H37 2 0.330257 1.178319 0.417015 11.00000 -1.20000 AFIX 0 C38 1 0.357359 1.049072 0.456563 11.00000 0.04066 0.02463 = 0.02772 -0.00407 -0.00035 0.01038 AFIX 43 H38 2 0.407115 1.097801 0.497481 11.00000 -1.20000 AFIX 0 C39 1 0.330360 0.930024 0.443227 11.00000 0.03055 0.02647 = 0.02453 0.00041 -0.00126 0.01194 AFIX 43 H39 2 0.361901 0.898211 0.476124 11.00000 -1.20000 AFIX 0 C40 1 0.067665 0.883170 0.218534 11.00000 0.03051 0.02267 = 0.02478 0.00272 -0.00127 0.01348 C41 1 -0.043640 0.885280 0.231226 11.00000 0.03409 0.03716 = 0.03961 0.00991 0.00538 0.02155 AFIX 43 H41 2 -0.091199 0.841201 0.264191 11.00000 -1.20000 AFIX 0 C42 1 -0.085297 0.951589 0.195861 11.00000 0.04551 0.04792 = 0.05787 0.01380 0.00268 0.03252 AFIX 43 H42 2 -0.161501 0.952639 0.204503 11.00000 -1.20000 AFIX 0 C43 1 -0.016296 1.016004 0.148171 11.00000 0.05643 0.04078 = 0.05596 0.01928 -0.00202 0.02877 AFIX 43 H43 2 -0.045155 1.061119 0.123838 11.00000 -1.20000 AFIX 0 C44 1 0.093935 1.014988 0.135845 11.00000 0.05203 0.03419 = 0.04590 0.01927 0.00580 0.01933 AFIX 43 H44 2 0.141227 1.059811 0.103049 11.00000 -1.20000 AFIX 0 C45 1 0.137208 0.949218 0.170740 11.00000 0.03448 0.02586 = 0.03635 0.00809 0.00379 0.01271 AFIX 43 H45 2 0.213890 0.949295 0.162040 11.00000 -1.20000 AFIX 0 C46 1 -0.009984 0.683649 0.290472 11.00000 0.02251 0.01921 = 0.02950 0.00415 0.00339 0.01024 C47 1 -0.030295 0.670531 0.358257 11.00000 0.02818 0.02832 = 0.03061 0.00610 0.00762 0.01181 AFIX 43 H47 2 0.029485 0.725403 0.394406 11.00000 -1.20000 AFIX 0 C48 1 -0.137915 0.577260 0.373112 11.00000 0.03572 0.03439 = 0.04142 0.01319 0.01603 0.01672 AFIX 43 H48 2 -0.151242 0.567851 0.419466 11.00000 -1.20000 AFIX 0 C49 1 -0.225564 0.498204 0.320869 11.00000 0.02439 0.02821 = 0.05841 0.01083 0.01009 0.00865 AFIX 43 H49 2 -0.299724 0.435315 0.331378 11.00000 -1.20000 AFIX 0 C50 1 -0.206131 0.509958 0.253506 11.00000 0.02513 0.02673 = 0.05015 -0.00009 -0.00370 0.00837 AFIX 43 H50 2 -0.266746 0.455132 0.217673 11.00000 -1.20000 AFIX 0 C51 1 -0.098482 0.601482 0.237997 11.00000 0.02831 0.02837 = 0.03334 0.00284 0.00034 0.01360 AFIX 43 H51 2 -0.084610 0.608550 0.191481 11.00000 -1.20000 AFIX 0 CL1 4 -0.189568 0.567184 0.039518 11.00000 0.05523 0.04607 = 0.04537 0.00158 0.00532 0.01943 CL2 4 -0.107156 0.773786 -0.029754 11.00000 0.13072 0.09205 = 0.05892 0.03813 0.02265 0.07683 C52 1 -0.084146 0.719200 0.043704 11.00000 0.05492 0.04488 = 0.03864 0.00481 -0.00635 0.02122 AFIX 23 H52A 2 -0.094977 0.765930 0.084332 11.00000 -1.20000 H52B 2 0.001984 0.729049 0.049045 11.00000 -1.20000 AFIX 0 CL3 4 0.338014 1.140000 -0.034475 11.00000 0.07182 0.12051 = 0.26716 0.09503 0.01211 0.04078 CL4 4 0.561242 1.269954 0.061778 11.00000 0.10619 0.06640 = 0.10443 -0.00285 0.04406 0.02194 C53 1 0.456192 1.132193 0.013504 11.00000 0.05695 0.05391 = 0.10369 0.02169 0.03181 0.02594 AFIX 23 H53A 2 0.502133 1.103259 -0.017538 11.00000 -1.20000 H53B 2 0.419682 1.073286 0.044985 11.00000 -1.20000 AFIX 0 HKLF 4 REM mx11321_a.res in P-1 REM wR2 = 0.0700, GooF = S = 1.051, Restrained GooF = 1.051 for all data REM R1 = 0.0294 for 12311 Fo > 4sig(Fo) and 0.0366 for all 14366 data REM 658 parameters refined using 0 restraints END WGHT 0.0257 2.0372 REM Highest difference peak 1.049, deepest hole -1.045, 1-sigma level 0.069 Q1 1 0.3322 1.1579 0.0008 11.00000 0.05 0.99 Q2 1 0.2983 0.6450 0.3781 11.00000 0.05 0.63 Q3 1 -0.2070 0.6014 0.0097 11.00000 0.05 0.63 Q4 1 0.5022 1.2010 0.0680 11.00000 0.05 0.57 Q5 1 0.4959 1.2708 0.0454 11.00000 0.05 0.54 Q6 1 -0.1849 0.7515 -0.0202 11.00000 0.05 0.50 Q7 1 0.2596 0.7655 0.0757 11.00000 0.05 0.49 ; _shelx_res_checksum 92209 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.217 _oxdiff_exptl_absorpt_empirical_full_min 0.852 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 0.27759(2) 0.67269(2) 0.35081(2) 0.02214(4) Uani 1 1 d . . . . . Ag2 Ag 0.24310(2) 0.71479(2) 0.20274(2) 0.02351(4) Uani 1 1 d . . . . . P1 P 0.49182(4) 0.77077(4) 0.31193(2) 0.01996(9) Uani 1 1 d . . . . . P2 P 0.15682(5) 0.46151(4) 0.29902(2) 0.02100(10) Uani 1 1 d . . . . . P3 P 0.12828(5) 0.79924(4) 0.26362(2) 0.02058(9) Uani 1 1 d . . . . . O1 O 0.33711(19) 0.70930(15) 0.47489(8) 0.0447(4) Uani 1 1 d . . . . . O2 O 0.3930(2) 0.63978(17) 0.55703(8) 0.0539(5) Uani 1 1 d . . . . . O3 O 0.29035(19) 0.52336(15) 0.46441(9) 0.0502(5) Uani 1 1 d . . . . . O4 O 0.19583(17) 0.72543(15) 0.07785(8) 0.0417(4) Uani 1 1 d . . . . . O5 O 0.2533(2) 0.86229(18) 0.01465(10) 0.0673(7) Uani 1 1 d . . . . . O6 O 0.36738(17) 0.88414(18) 0.10658(10) 0.0528(5) Uani 1 1 d . . . . . N1 N 0.40307(15) 0.67054(15) 0.18240(8) 0.0239(3) Uani 1 1 d . . . . . N2 N 0.09292(15) 0.50009(14) 0.17518(8) 0.0239(3) Uani 1 1 d . . . . . N3 N 0.26178(15) 0.85710(14) 0.38610(8) 0.0225(3) Uani 1 1 d . . . . . N4 N 0.33824(17) 0.62400(15) 0.49885(8) 0.0269(4) Uani 1 1 d . . . . . N5 N 0.27226(19) 0.82294(18) 0.06635(9) 0.0353(4) Uani 1 1 d . . . . . C1 C 0.49550(18) 0.68920(17) 0.23002(10) 0.0229(4) Uani 1 1 d . . . . . C2 C 0.5840(2) 0.6503(2) 0.21708(12) 0.0336(5) Uani 1 1 d . . . . . H2 H 0.647712 0.663527 0.251970 0.040 Uiso 1 1 calc R U . . . C3 C 0.5778(3) 0.5916(3) 0.15204(13) 0.0453(6) Uani 1 1 d . . . . . H3 H 0.636953 0.563432 0.141743 0.054 Uiso 1 1 calc R U . . . C4 C 0.4846(3) 0.5748(3) 0.10280(12) 0.0462(6) Uani 1 1 d . . . . . H4 H 0.479073 0.535700 0.057811 0.055 Uiso 1 1 calc R U . . . C5 C 0.3992(2) 0.6155(2) 0.11961(11) 0.0348(5) Uani 1 1 d . . . . . H5 H 0.335355 0.604080 0.085314 0.042 Uiso 1 1 calc R U . . . C6 C 0.61209(18) 0.76906(17) 0.36964(9) 0.0225(4) Uani 1 1 d . . . . . C7 C 0.5755(2) 0.67670(18) 0.40869(11) 0.0287(4) Uani 1 1 d . . . . . H7 H 0.491147 0.617719 0.403300 0.034 Uiso 1 1 calc R U . . . C8 C 0.6603(2) 0.6698(2) 0.45504(11) 0.0348(5) Uani 1 1 d . . . . . H8 H 0.634743 0.605668 0.480801 0.042 Uiso 1 1 calc R U . . . C9 C 0.7818(2) 0.7562(2) 0.46380(12) 0.0392(5) Uani 1 1 d . . . . . H9 H 0.840015 0.752583 0.496378 0.047 Uiso 1 1 calc R U . . . C10 C 0.8199(2) 0.8484(2) 0.42555(13) 0.0394(5) Uani 1 1 d . . . . . H10 H 0.904209 0.907534 0.431760 0.047 Uiso 1 1 calc R U . . . C11 C 0.73563(19) 0.85495(19) 0.37810(11) 0.0309(4) Uani 1 1 d . . . . . H11 H 0.762297 0.917974 0.351477 0.037 Uiso 1 1 calc R U . . . C12 C 0.55486(18) 0.92374(17) 0.29444(10) 0.0234(4) Uani 1 1 d . . . . . C13 C 0.5726(2) 0.9536(2) 0.22927(12) 0.0383(5) Uani 1 1 d . . . . . H13 H 0.555765 0.893365 0.191175 0.046 Uiso 1 1 calc R U . . . C14 C 0.6150(3) 1.0716(2) 0.21974(15) 0.0544(7) Uani 1 1 d . . . . . H14 H 0.626599 1.091630 0.174901 0.065 Uiso 1 1 calc R U . . . C15 C 0.6404(2) 1.1595(2) 0.27404(16) 0.0491(7) Uani 1 1 d . . . . . H15 H 0.670465 1.240130 0.266838 0.059 Uiso 1 1 calc R U . . . C16 C 0.6225(2) 1.1313(2) 0.33899(15) 0.0445(6) Uani 1 1 d . . . . . H16 H 0.639902 1.192253 0.376767 0.053 Uiso 1 1 calc R U . . . C17 C 0.5790(2) 1.0135(2) 0.34909(12) 0.0346(5) Uani 1 1 d . . . . . H17 H 0.565415 0.993909 0.393909 0.042 Uiso 1 1 calc R U . . . C18 C 0.05262(18) 0.42116(17) 0.21928(9) 0.0225(4) Uani 1 1 d . . . . . C19 C -0.0549(2) 0.31425(19) 0.20294(11) 0.0315(4) Uani 1 1 d . . . . . H19 H -0.082481 0.260209 0.235109 0.038 Uiso 1 1 calc R U . . . C20 C -0.1213(2) 0.2874(2) 0.13920(12) 0.0379(5) Uani 1 1 d . . . . . H20 H -0.195107 0.214271 0.126972 0.045 Uiso 1 1 calc R U . . . C21 C -0.0802(2) 0.3667(2) 0.09374(11) 0.0339(5) Uani 1 1 d . . . . . H21 H -0.124277 0.349619 0.049496 0.041 Uiso 1 1 calc R U . . . C22 C 0.0268(2) 0.47214(18) 0.11381(10) 0.0287(4) Uani 1 1 d . . . . . H22 H 0.054874 0.527678 0.082481 0.034 Uiso 1 1 calc R U . . . C23 C 0.06255(18) 0.35589(18) 0.35282(10) 0.0255(4) Uani 1 1 d . . . . . C24 C 0.0445(2) 0.23800(19) 0.34416(12) 0.0326(5) Uani 1 1 d . . . . . H24 H 0.082907 0.211547 0.309848 0.039 Uiso 1 1 calc R U . . . C25 C -0.0290(2) 0.1596(2) 0.38540(14) 0.0443(6) Uani 1 1 d . . . . . H25 H -0.039837 0.079837 0.379736 0.053 Uiso 1 1 calc R U . . . C26 C -0.0861(2) 0.1961(3) 0.43416(14) 0.0496(7) Uani 1 1 d . . . . . H26 H -0.137251 0.141459 0.461876 0.059 Uiso 1 1 calc R U . . . C27 C -0.0697(2) 0.3116(3) 0.44328(13) 0.0501(7) Uani 1 1 d . . . . . H27 H -0.109916 0.336382 0.477201 0.060 Uiso 1 1 calc R U . . . C28 C 0.0057(2) 0.3928(2) 0.40301(12) 0.0363(5) Uani 1 1 d . . . . . H28 H 0.017904 0.472952 0.410006 0.044 Uiso 1 1 calc R U . . . C29 C 0.26189(18) 0.39993(17) 0.27226(10) 0.0243(4) Uani 1 1 d . . . . . C30 C 0.2693(2) 0.3649(2) 0.20431(11) 0.0325(5) Uani 1 1 d . . . . . H30 H 0.219027 0.374009 0.169186 0.039 Uiso 1 1 calc R U . . . C31 C 0.3488(2) 0.3168(2) 0.18685(13) 0.0414(6) Uani 1 1 d . . . . . H31 H 0.352773 0.293050 0.139998 0.050 Uiso 1 1 calc R U . . . C32 C 0.4221(2) 0.3033(2) 0.23712(14) 0.0413(6) Uani 1 1 d . . . . . H32 H 0.476128 0.269605 0.225053 0.050 Uiso 1 1 calc R U . . . C33 C 0.4172(2) 0.3386(2) 0.30518(13) 0.0389(5) Uani 1 1 d . . . . . H33 H 0.468201 0.329525 0.339855 0.047 Uiso 1 1 calc R U . . . C34 C 0.3380(2) 0.38734(19) 0.32327(11) 0.0303(4) Uani 1 1 d . . . . . H34 H 0.335467 0.412124 0.370171 0.036 Uiso 1 1 calc R U . . . C35 C 0.21369(18) 0.90272(17) 0.34163(10) 0.0229(4) Uani 1 1 d . . . . . C36 C 0.2364(2) 1.02121(19) 0.35186(11) 0.0320(5) Uani 1 1 d . . . . . H36 H 0.200821 1.050539 0.319426 0.038 Uiso 1 1 calc R U . . . C37 C 0.3111(2) 1.09618(19) 0.40971(11) 0.0364(5) Uani 1 1 d . . . . . H37 H 0.330257 1.178319 0.417015 0.044 Uiso 1 1 calc R U . . . C38 C 0.3574(2) 1.04907(19) 0.45656(11) 0.0335(5) Uani 1 1 d . . . . . H38 H 0.407115 1.097801 0.497481 0.040 Uiso 1 1 calc R U . . . C39 C 0.3304(2) 0.93002(18) 0.44323(10) 0.0280(4) Uani 1 1 d . . . . . H39 H 0.361901 0.898211 0.476124 0.034 Uiso 1 1 calc R U . . . C40 C 0.0677(2) 0.88317(17) 0.21853(10) 0.0257(4) Uani 1 1 d . . . . . C41 C -0.0436(2) 0.8853(2) 0.23123(12) 0.0345(5) Uani 1 1 d . . . . . H41 H -0.091199 0.841201 0.264191 0.041 Uiso 1 1 calc R U . . . C42 C -0.0853(3) 0.9516(2) 0.19586(14) 0.0458(6) Uani 1 1 d . . . . . H42 H -0.161501 0.952639 0.204503 0.055 Uiso 1 1 calc R U . . . C43 C -0.0163(3) 1.0160(2) 0.14817(14) 0.0478(6) Uani 1 1 d . . . . . H43 H -0.045155 1.061119 0.123838 0.057 Uiso 1 1 calc R U . . . C44 C 0.0939(3) 1.0150(2) 0.13585(13) 0.0429(6) Uani 1 1 d . . . . . H44 H 0.141227 1.059811 0.103049 0.052 Uiso 1 1 calc R U . . . C45 C 0.1372(2) 0.94922(19) 0.17074(11) 0.0323(5) Uani 1 1 d . . . . . H45 H 0.213890 0.949295 0.162040 0.039 Uiso 1 1 calc R U . . . C46 C -0.00998(18) 0.68365(17) 0.29047(10) 0.0234(4) Uani 1 1 d . . . . . C47 C -0.0303(2) 0.67053(19) 0.35826(11) 0.0291(4) Uani 1 1 d . . . . . H47 H 0.029485 0.725403 0.394406 0.035 Uiso 1 1 calc R U . . . C48 C -0.1379(2) 0.5773(2) 0.37311(12) 0.0358(5) Uani 1 1 d . . . . . H48 H -0.151242 0.567851 0.419466 0.043 Uiso 1 1 calc R U . . . C49 C -0.2256(2) 0.4982(2) 0.32087(13) 0.0377(5) Uani 1 1 d . . . . . H49 H -0.299724 0.435315 0.331378 0.045 Uiso 1 1 calc R U . . . C50 C -0.2061(2) 0.5100(2) 0.25351(13) 0.0361(5) Uani 1 1 d . . . . . H50 H -0.266746 0.455132 0.217673 0.043 Uiso 1 1 calc R U . . . C51 C -0.0985(2) 0.60148(19) 0.23800(11) 0.0300(4) Uani 1 1 d . . . . . H51 H -0.084610 0.608550 0.191481 0.036 Uiso 1 1 calc R U . . . Cl1 Cl -0.18957(7) 0.56718(6) 0.03952(3) 0.05072(16) Uani 1 1 d . . . . . Cl2 Cl -0.10716(11) 0.77379(9) -0.02975(4) 0.0812(3) Uani 1 1 d . . . . . C52 C -0.0841(3) 0.7192(2) 0.04370(13) 0.0473(6) Uani 1 1 d . . . . . H52A H -0.094977 0.765930 0.084332 0.057 Uiso 1 1 calc R U . . . H52B H 0.001984 0.729049 0.049045 0.057 Uiso 1 1 calc R U . . . Cl3 Cl 0.33801(12) 1.14000(14) -0.03448(11) 0.1487(7) Uani 1 1 d . . . . . Cl4 Cl 0.56124(12) 1.26995(9) 0.06178(6) 0.0990(4) Uani 1 1 d . . . . . C53 C 0.4562(3) 1.1322(3) 0.0135(2) 0.0695(9) Uani 1 1 d . . . . . H53A H 0.502133 1.103259 -0.017538 0.083 Uiso 1 1 calc R U . . . H53B H 0.419682 1.073286 0.044985 0.083 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.02226(8) 0.01808(7) 0.02293(7) 0.00143(5) 0.00060(5) 0.00696(6) Ag2 0.02270(8) 0.02634(8) 0.02145(7) 0.00055(5) 0.00070(5) 0.01199(6) P1 0.0174(2) 0.0186(2) 0.0213(2) 0.00131(17) 0.00017(17) 0.00648(18) P2 0.0201(2) 0.0164(2) 0.0232(2) 0.00194(17) -0.00107(18) 0.00595(19) P3 0.0217(2) 0.0192(2) 0.0209(2) 0.00269(17) 0.00156(18) 0.00960(19) O1 0.0768(13) 0.0392(9) 0.0301(8) 0.0094(7) 0.0049(8) 0.0361(10) O2 0.0821(15) 0.0500(11) 0.0281(9) 0.0042(8) -0.0137(9) 0.0311(11) O3 0.0654(13) 0.0287(9) 0.0430(10) 0.0023(7) -0.0156(9) 0.0124(9) O4 0.0522(11) 0.0375(9) 0.0298(8) 0.0063(7) -0.0017(7) 0.0157(8) O5 0.0903(17) 0.0419(11) 0.0414(10) 0.0152(8) -0.0212(10) 0.0057(11) O6 0.0364(10) 0.0560(12) 0.0485(11) 0.0036(9) -0.0098(8) 0.0080(9) N1 0.0234(8) 0.0248(8) 0.0221(8) -0.0003(6) 0.0012(6) 0.0106(7) N2 0.0226(8) 0.0204(8) 0.0263(8) 0.0008(6) -0.0022(6) 0.0088(7) N3 0.0229(8) 0.0193(8) 0.0233(8) 0.0009(6) 0.0013(6) 0.0084(7) N4 0.0324(10) 0.0245(8) 0.0197(8) 0.0045(6) 0.0052(7) 0.0087(7) N5 0.0359(11) 0.0409(11) 0.0238(9) -0.0019(8) -0.0011(8) 0.0149(9) C1 0.0209(10) 0.0221(9) 0.0237(9) 0.0017(7) 0.0034(7) 0.0085(8) C2 0.0288(12) 0.0395(12) 0.0359(12) 0.0014(9) 0.0022(9) 0.0198(10) C3 0.0483(16) 0.0591(17) 0.0423(14) -0.0011(12) 0.0093(11) 0.0381(14) C4 0.0581(17) 0.0607(17) 0.0286(12) -0.0070(11) 0.0073(11) 0.0378(15) C5 0.0389(13) 0.0403(13) 0.0243(10) -0.0035(9) -0.0006(9) 0.0197(11) C6 0.0216(9) 0.0211(9) 0.0233(9) 0.0005(7) -0.0006(7) 0.0094(8) C7 0.0310(11) 0.0225(10) 0.0322(10) 0.0048(8) 0.0032(8) 0.0119(9) C8 0.0479(14) 0.0353(12) 0.0319(11) 0.0091(9) 0.0039(10) 0.0273(11) C9 0.0437(14) 0.0438(13) 0.0370(12) -0.0001(10) -0.0109(10) 0.0290(12) C10 0.0260(12) 0.0370(13) 0.0511(14) 0.0012(10) -0.0114(10) 0.0136(10) C11 0.0222(10) 0.0268(10) 0.0400(12) 0.0080(9) -0.0020(8) 0.0075(8) C12 0.0168(9) 0.0202(9) 0.0316(10) 0.0048(7) 0.0000(7) 0.0071(7) C13 0.0409(14) 0.0277(11) 0.0343(12) 0.0082(9) 0.0006(10) 0.0044(10) C14 0.0595(18) 0.0365(14) 0.0527(16) 0.0232(12) -0.0004(13) 0.0058(13) C15 0.0377(14) 0.0233(12) 0.080(2) 0.0146(12) -0.0046(13) 0.0078(10) C16 0.0374(14) 0.0250(11) 0.0674(17) -0.0038(11) -0.0016(12) 0.0143(10) C17 0.0362(13) 0.0284(11) 0.0395(12) 0.0008(9) 0.0037(10) 0.0159(10) C18 0.0212(9) 0.0222(9) 0.0233(9) 0.0008(7) -0.0012(7) 0.0101(8) C19 0.0262(11) 0.0238(10) 0.0339(11) 0.0052(8) -0.0044(8) 0.0026(8) C20 0.0279(12) 0.0290(11) 0.0398(12) 0.0021(9) -0.0108(9) 0.0001(9) C21 0.0332(12) 0.0328(11) 0.0294(11) -0.0004(8) -0.0087(9) 0.0118(10) C22 0.0316(11) 0.0249(10) 0.0269(10) 0.0008(8) -0.0025(8) 0.0118(9) C23 0.0200(10) 0.0254(10) 0.0257(9) 0.0056(7) -0.0009(7) 0.0055(8) C24 0.0275(11) 0.0240(10) 0.0386(12) 0.0076(8) -0.0012(9) 0.0046(9) C25 0.0307(13) 0.0334(12) 0.0537(15) 0.0193(11) -0.0038(11) -0.0009(10) C26 0.0265(13) 0.0564(17) 0.0496(15) 0.0270(13) 0.0023(11) 0.0001(12) C27 0.0300(13) 0.078(2) 0.0373(13) 0.0120(13) 0.0107(10) 0.0190(14) C28 0.0304(12) 0.0429(13) 0.0343(12) 0.0051(9) 0.0039(9) 0.0155(10) C29 0.0199(9) 0.0182(9) 0.0306(10) 0.0019(7) -0.0012(7) 0.0057(7) C30 0.0314(12) 0.0350(12) 0.0332(11) 0.0007(9) -0.0006(9) 0.0184(10) C31 0.0384(14) 0.0468(14) 0.0422(13) -0.0024(11) 0.0048(10) 0.0242(12) C32 0.0306(13) 0.0396(13) 0.0607(16) 0.0088(11) 0.0069(11) 0.0216(11) C33 0.0262(12) 0.0420(13) 0.0520(14) 0.0166(11) -0.0002(10) 0.0168(10) C34 0.0240(10) 0.0304(11) 0.0330(11) 0.0071(8) -0.0022(8) 0.0092(9) C35 0.0250(10) 0.0206(9) 0.0229(9) 0.0021(7) 0.0037(7) 0.0104(8) C36 0.0438(13) 0.0246(10) 0.0288(10) 0.0028(8) 0.0006(9) 0.0172(10) C37 0.0549(15) 0.0197(10) 0.0325(11) -0.0002(8) 0.0047(10) 0.0160(10) C38 0.0407(13) 0.0246(10) 0.0277(10) -0.0041(8) -0.0004(9) 0.0104(10) C39 0.0306(11) 0.0265(10) 0.0245(10) 0.0004(8) -0.0013(8) 0.0119(9) C40 0.0305(11) 0.0227(9) 0.0248(9) 0.0027(7) -0.0013(8) 0.0135(8) C41 0.0341(12) 0.0372(12) 0.0396(12) 0.0099(9) 0.0054(9) 0.0215(10) C42 0.0455(15) 0.0479(15) 0.0579(16) 0.0138(12) 0.0027(12) 0.0325(13) C43 0.0564(17) 0.0408(14) 0.0560(16) 0.0193(12) -0.0020(13) 0.0288(13) C44 0.0520(16) 0.0342(12) 0.0459(14) 0.0193(10) 0.0058(11) 0.0193(12) C45 0.0345(12) 0.0259(10) 0.0364(11) 0.0081(8) 0.0038(9) 0.0127(9) C46 0.0225(10) 0.0192(9) 0.0295(10) 0.0042(7) 0.0034(7) 0.0102(8) C47 0.0282(11) 0.0283(10) 0.0306(10) 0.0061(8) 0.0076(8) 0.0118(9) C48 0.0357(13) 0.0344(12) 0.0414(12) 0.0132(10) 0.0160(10) 0.0167(10) C49 0.0244(11) 0.0282(11) 0.0584(15) 0.0108(10) 0.0101(10) 0.0087(9) C50 0.0251(11) 0.0267(11) 0.0502(14) -0.0001(9) -0.0037(10) 0.0084(9) C51 0.0283(11) 0.0284(10) 0.0333(11) 0.0028(8) 0.0003(8) 0.0136(9) Cl1 0.0552(4) 0.0461(4) 0.0454(3) 0.0016(3) 0.0053(3) 0.0194(3) Cl2 0.1307(9) 0.0920(7) 0.0589(5) 0.0381(5) 0.0227(5) 0.0768(7) C52 0.0549(17) 0.0449(15) 0.0386(13) 0.0048(11) -0.0063(12) 0.0212(13) Cl3 0.0718(8) 0.1205(11) 0.267(2) 0.0950(13) 0.0121(10) 0.0408(8) Cl4 0.1062(9) 0.0664(6) 0.1044(8) -0.0028(5) 0.0441(7) 0.0219(6) C53 0.057(2) 0.0539(19) 0.104(3) 0.0217(18) 0.0318(19) 0.0259(16) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 P1 Ag1 Ag2 72.977(12) . . ? P2 Ag1 Ag2 82.763(12) . . ? P2 Ag1 P1 113.120(17) . . ? O1 Ag1 Ag2 161.56(4) . . ? O1 Ag1 P1 99.06(5) . . ? O1 Ag1 P2 115.64(4) . . ? N3 Ag1 Ag2 86.24(4) . . ? N3 Ag1 P1 96.49(4) . . ? N3 Ag1 P2 143.48(4) . . ? N3 Ag1 O1 78.04(5) . . ? P3 Ag2 Ag1 76.321(12) . . ? P3 Ag2 O4 104.61(4) . . ? P3 Ag2 N2 103.04(4) . . ? O4 Ag2 Ag1 173.57(4) . . ? N1 Ag2 Ag1 86.88(4) . . ? N1 Ag2 P3 157.85(4) . . ? N1 Ag2 O4 93.71(6) . . ? N1 Ag2 N2 90.34(6) . . ? N2 Ag2 Ag1 87.50(4) . . ? N2 Ag2 O4 86.10(5) . . ? C1 P1 Ag1 110.10(6) . . ? C6 P1 Ag1 113.46(7) . . ? C6 P1 C1 104.82(9) . . ? C6 P1 C12 104.86(9) . . ? C12 P1 Ag1 119.82(6) . . ? C12 P1 C1 102.27(9) . . ? C18 P2 Ag1 119.99(6) . . ? C23 P2 Ag1 118.16(7) . . ? C23 P2 C18 103.31(9) . . ? C23 P2 C29 101.96(9) . . ? C29 P2 Ag1 109.99(6) . . ? C29 P2 C18 100.67(9) . . ? C35 P3 Ag2 114.54(6) . . ? C40 P3 Ag2 117.80(7) . . ? C40 P3 C35 103.15(9) . . ? C40 P3 C46 103.33(9) . . ? C46 P3 Ag2 111.05(6) . . ? C46 P3 C35 105.67(9) . . ? N4 O1 Ag1 114.99(13) . . ? N5 O4 Ag2 107.23(13) . . ? C1 N1 Ag2 124.40(12) . . ? C5 N1 Ag2 117.08(14) . . ? C5 N1 C1 118.39(18) . . ? C18 N2 Ag2 127.00(12) . . ? C22 N2 Ag2 112.84(13) . . ? C22 N2 C18 118.07(17) . . ? C35 N3 Ag1 121.04(12) . . ? C39 N3 Ag1 119.21(13) . . ? C39 N3 C35 117.36(16) . . ? O1 N4 O2 120.11(18) . . ? O1 N4 O3 120.50(18) . . ? O3 N4 O2 119.31(18) . . ? O4 N5 O5 120.0(2) . . ? O4 N5 O6 120.6(2) . . ? O6 N5 O5 119.4(2) . . ? N1 C1 P1 113.20(13) . . ? N1 C1 C2 122.38(18) . . ? C2 C1 P1 124.42(16) . . ? C1 C2 H2 120.7 . . ? C1 C2 C3 118.6(2) . . ? C3 C2 H2 120.7 . . ? C2 C3 H3 120.5 . . ? C4 C3 C2 118.9(2) . . ? C4 C3 H3 120.5 . . ? C3 C4 H4 120.4 . . ? C3 C4 C5 119.1(2) . . ? C5 C4 H4 120.4 . . ? N1 C5 C4 122.5(2) . . ? N1 C5 H5 118.8 . . ? C4 C5 H5 118.8 . . ? C7 C6 P1 116.85(15) . . ? C11 C6 P1 124.06(15) . . ? C11 C6 C7 119.07(18) . . ? C6 C7 H7 119.6 . . ? C8 C7 C6 120.8(2) . . ? C8 C7 H7 119.6 . . ? C7 C8 H8 120.2 . . ? C9 C8 C7 119.7(2) . . ? C9 C8 H8 120.2 . . ? C8 C9 H9 119.8 . . ? C8 C9 C10 120.4(2) . . ? C10 C9 H9 119.8 . . ? C9 C10 H10 119.8 . . ? C9 C10 C11 120.3(2) . . ? C11 C10 H10 119.8 . . ? C6 C11 H11 120.1 . . ? C10 C11 C6 119.7(2) . . ? C10 C11 H11 120.1 . . ? C13 C12 P1 123.30(16) . . ? C13 C12 C17 118.82(19) . . ? C17 C12 P1 117.76(16) . . ? C12 C13 H13 120.1 . . ? C12 C13 C14 119.8(2) . . ? C14 C13 H13 120.1 . . ? C13 C14 H14 119.6 . . ? C15 C14 C13 120.9(2) . . ? C15 C14 H14 119.6 . . ? C14 C15 H15 120.0 . . ? C14 C15 C16 120.1(2) . . ? C16 C15 H15 120.0 . . ? C15 C16 H16 120.2 . . ? C15 C16 C17 119.6(2) . . ? C17 C16 H16 120.2 . . ? C12 C17 H17 119.6 . . ? C16 C17 C12 120.8(2) . . ? C16 C17 H17 119.6 . . ? N2 C18 P2 114.78(14) . . ? N2 C18 C19 121.79(18) . . ? C19 C18 P2 123.28(15) . . ? C18 C19 H19 120.5 . . ? C20 C19 C18 119.0(2) . . ? C20 C19 H19 120.5 . . ? C19 C20 H20 120.2 . . ? C21 C20 C19 119.5(2) . . ? C21 C20 H20 120.2 . . ? C20 C21 H21 120.9 . . ? C20 C21 C22 118.3(2) . . ? C22 C21 H21 120.9 . . ? N2 C22 C21 123.3(2) . . ? N2 C22 H22 118.4 . . ? C21 C22 H22 118.4 . . ? C24 C23 P2 121.68(16) . . ? C28 C23 P2 119.24(17) . . ? C28 C23 C24 119.1(2) . . ? C23 C24 H24 119.9 . . ? C25 C24 C23 120.2(2) . . ? C25 C24 H24 119.9 . . ? C24 C25 H25 119.8 . . ? C26 C25 C24 120.4(2) . . ? C26 C25 H25 119.8 . . ? C25 C26 H26 119.9 . . ? C25 C26 C27 120.2(2) . . ? C27 C26 H26 119.9 . . ? C26 C27 H27 119.8 . . ? C26 C27 C28 120.4(2) . . ? C28 C27 H27 119.8 . . ? C23 C28 C27 119.7(2) . . ? C23 C28 H28 120.1 . . ? C27 C28 H28 120.1 . . ? C30 C29 P2 123.19(15) . . ? C30 C29 C34 118.69(19) . . ? C34 C29 P2 118.12(16) . . ? C29 C30 H30 119.6 . . ? C29 C30 C31 120.9(2) . . ? C31 C30 H30 119.6 . . ? C30 C31 H31 119.9 . . ? C32 C31 C30 120.2(2) . . ? C32 C31 H31 119.9 . . ? C31 C32 H32 120.0 . . ? C31 C32 C33 120.0(2) . . ? C33 C32 H32 120.0 . . ? C32 C33 H33 119.8 . . ? C32 C33 C34 120.4(2) . . ? C34 C33 H33 119.8 . . ? C29 C34 H34 120.0 . . ? C33 C34 C29 119.9(2) . . ? C33 C34 H34 120.0 . . ? N3 C35 P3 114.23(13) . . ? N3 C35 C36 122.51(18) . . ? C36 C35 P3 123.05(15) . . ? C35 C36 H36 120.3 . . ? C37 C36 C35 119.31(19) . . ? C37 C36 H36 120.3 . . ? C36 C37 H37 120.8 . . ? C38 C37 C36 118.45(19) . . ? C38 C37 H37 120.8 . . ? C37 C38 H38 120.5 . . ? C37 C38 C39 119.1(2) . . ? C39 C38 H38 120.5 . . ? N3 C39 C38 123.22(19) . . ? N3 C39 H39 118.4 . . ? C38 C39 H39 118.4 . . ? C41 C40 P3 122.36(16) . . ? C45 C40 P3 118.22(16) . . ? C45 C40 C41 119.40(19) . . ? C40 C41 H41 119.9 . . ? C42 C41 C40 120.1(2) . . ? C42 C41 H41 119.9 . . ? C41 C42 H42 120.0 . . ? C43 C42 C41 120.1(2) . . ? C43 C42 H42 120.0 . . ? C42 C43 H43 120.0 . . ? C44 C43 C42 120.0(2) . . ? C44 C43 H43 120.0 . . ? C43 C44 H44 119.6 . . ? C43 C44 C45 120.7(2) . . ? C45 C44 H44 119.6 . . ? C40 C45 H45 120.2 . . ? C44 C45 C40 119.6(2) . . ? C44 C45 H45 120.2 . . ? C47 C46 P3 124.62(16) . . ? C47 C46 C51 119.19(19) . . ? C51 C46 P3 116.15(15) . . ? C46 C47 H47 120.0 . . ? C48 C47 C46 120.0(2) . . ? C48 C47 H47 120.0 . . ? C47 C48 H48 119.9 . . ? C49 C48 C47 120.2(2) . . ? C49 C48 H48 119.9 . . ? C48 C49 H49 119.9 . . ? C50 C49 C48 120.3(2) . . ? C50 C49 H49 119.9 . . ? C49 C50 H50 120.0 . . ? C49 C50 C51 120.0(2) . . ? C51 C50 H50 120.0 . . ? C46 C51 H51 119.9 . . ? C50 C51 C46 120.3(2) . . ? C50 C51 H51 119.9 . . ? Cl1 C52 H52A 109.4 . . ? Cl1 C52 H52B 109.4 . . ? Cl2 C52 Cl1 111.25(15) . . ? Cl2 C52 H52A 109.4 . . ? Cl2 C52 H52B 109.4 . . ? H52A C52 H52B 108.0 . . ? Cl3 C53 Cl4 113.13(19) . . ? Cl3 C53 H53A 109.0 . . ? Cl3 C53 H53B 109.0 . . ? Cl4 C53 H53A 109.0 . . ? Cl4 C53 H53B 109.0 . . ? H53A C53 H53B 107.8 . . ? 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 Ag2 3.0761(2) . ? Ag1 P1 2.5286(5) . ? Ag1 P2 2.4635(5) . ? Ag1 O1 2.4523(16) . ? Ag1 N3 2.4484(15) . ? Ag2 P3 2.3863(5) . ? Ag2 O4 2.5386(16) . ? Ag2 N1 2.2789(16) . ? Ag2 N2 2.4794(16) . ? P1 C1 1.8295(19) . ? P1 C6 1.8118(19) . ? P1 C12 1.8212(19) . ? P2 C18 1.8372(19) . ? P2 C23 1.820(2) . ? P2 C29 1.829(2) . ? P3 C35 1.825(2) . ? P3 C40 1.8175(19) . ? P3 C46 1.819(2) . ? O1 N4 1.233(2) . ? O2 N4 1.247(2) . ? O3 N4 1.235(2) . ? O4 N5 1.225(3) . ? O5 N5 1.242(2) . ? O6 N5 1.236(2) . ? N1 C1 1.341(2) . ? N1 C5 1.339(3) . ? N2 C18 1.344(2) . ? N2 C22 1.337(3) . ? N3 C35 1.345(2) . ? N3 C39 1.341(2) . ? C1 C2 1.384(3) . ? C2 H2 0.9500 . ? C2 C3 1.389(3) . ? C3 H3 0.9500 . ? C3 C4 1.375(4) . ? C4 H4 0.9500 . ? C4 C5 1.380(3) . ? C5 H5 0.9500 . ? C6 C7 1.393(3) . ? C6 C11 1.389(3) . ? C7 H7 0.9500 . ? C7 C8 1.378(3) . ? C8 H8 0.9500 . ? C8 C9 1.373(4) . ? C9 H9 0.9500 . ? C9 C10 1.380(4) . ? C10 H10 0.9500 . ? C10 C11 1.386(3) . ? C11 H11 0.9500 . ? C12 C13 1.384(3) . ? C12 C17 1.390(3) . ? C13 H13 0.9500 . ? C13 C14 1.386(3) . ? C14 H14 0.9500 . ? C14 C15 1.367(4) . ? C15 H15 0.9500 . ? C15 C16 1.374(4) . ? C16 H16 0.9500 . ? C16 C17 1.386(3) . ? C17 H17 0.9500 . ? C18 C19 1.385(3) . ? C19 H19 0.9500 . ? C19 C20 1.381(3) . ? C20 H20 0.9500 . ? C20 C21 1.368(3) . ? C21 H21 0.9500 . ? C21 C22 1.379(3) . ? C22 H22 0.9500 . ? C23 C24 1.396(3) . ? C23 C28 1.385(3) . ? C24 H24 0.9500 . ? C24 C25 1.384(3) . ? C25 H25 0.9500 . ? C25 C26 1.365(4) . ? C26 H26 0.9500 . ? C26 C27 1.372(4) . ? C27 H27 0.9500 . ? C27 C28 1.396(4) . ? C28 H28 0.9500 . ? C29 C30 1.384(3) . ? C29 C34 1.401(3) . ? C30 H30 0.9500 . ? C30 C31 1.385(3) . ? C31 H31 0.9500 . ? C31 C32 1.374(3) . ? C32 H32 0.9500 . ? C32 C33 1.380(4) . ? C33 H33 0.9500 . ? C33 C34 1.388(3) . ? C34 H34 0.9500 . ? C35 C36 1.386(3) . ? C36 H36 0.9500 . ? C36 C37 1.381(3) . ? C37 H37 0.9500 . ? C37 C38 1.377(3) . ? C38 H38 0.9500 . ? C38 C39 1.381(3) . ? C39 H39 0.9500 . ? C40 C41 1.391(3) . ? C40 C45 1.391(3) . ? C41 H41 0.9500 . ? C41 C42 1.386(3) . ? C42 H42 0.9500 . ? C42 C43 1.379(4) . ? C43 H43 0.9500 . ? C43 C44 1.371(4) . ? C44 H44 0.9500 . ? C44 C45 1.388(3) . ? C45 H45 0.9500 . ? C46 C47 1.390(3) . ? C46 C51 1.397(3) . ? C47 H47 0.9500 . ? C47 C48 1.387(3) . ? C48 H48 0.9500 . ? C48 C49 1.378(3) . ? C49 H49 0.9500 . ? C49 C50 1.377(3) . ? C50 H50 0.9500 . ? C50 C51 1.382(3) . ? C51 H51 0.9500 . ? Cl1 C52 1.762(3) . ? Cl2 C52 1.740(3) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? Cl3 C53 1.721(4) . ? Cl4 C53 1.757(4) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? 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 51.08(15) . . . . ? Ag1 P1 C1 C2 -129.26(17) . . . . ? Ag1 P1 C6 C7 27.21(17) . . . . ? Ag1 P1 C6 C11 -151.09(16) . . . . ? Ag1 P1 C12 C13 -110.71(18) . . . . ? Ag1 P1 C12 C17 65.29(18) . . . . ? Ag1 P2 C18 N2 34.55(16) . . . . ? Ag1 P2 C18 C19 -149.87(15) . . . . ? Ag1 P2 C23 C24 -146.26(15) . . . . ? Ag1 P2 C23 C28 34.70(19) . . . . ? Ag1 P2 C29 C30 -112.98(17) . . . . ? Ag1 P2 C29 C34 67.31(17) . . . . ? Ag1 O1 N4 O2 163.76(16) . . . . ? Ag1 O1 N4 O3 -12.9(3) . . . . ? Ag1 N3 C35 P3 14.86(19) . . . . ? Ag1 N3 C35 C36 -159.95(16) . . . . ? Ag1 N3 C39 C38 159.88(17) . . . . ? Ag2 P3 C35 N3 -54.52(16) . . . . ? Ag2 P3 C35 C36 120.26(17) . . . . ? Ag2 P3 C40 C41 147.11(16) . . . . ? Ag2 P3 C40 C45 -34.21(19) . . . . ? Ag2 P3 C46 C47 114.99(16) . . . . ? Ag2 P3 C46 C51 -62.96(16) . . . . ? Ag2 O4 N5 O5 -163.20(19) . . . . ? Ag2 O4 N5 O6 15.3(3) . . . . ? Ag2 N1 C1 P1 -6.8(2) . . . . ? Ag2 N1 C1 C2 173.51(16) . . . . ? Ag2 N1 C5 C4 -174.2(2) . . . . ? Ag2 N2 C18 P2 -22.9(2) . . . . ? Ag2 N2 C18 C19 161.48(15) . . . . ? Ag2 N2 C22 C21 -164.75(17) . . . . ? P1 C1 C2 C3 -178.56(19) . . . . ? P1 C6 C7 C8 -178.56(16) . . . . ? P1 C6 C11 C10 177.49(17) . . . . ? P1 C12 C13 C14 176.7(2) . . . . ? P1 C12 C17 C16 -177.54(18) . . . . ? P2 C18 C19 C20 -174.30(18) . . . . ? P2 C23 C24 C25 -179.18(17) . . . . ? P2 C23 C28 C27 178.19(18) . . . . ? P2 C29 C30 C31 -178.82(18) . . . . ? P2 C29 C34 C33 178.63(17) . . . . ? P3 C35 C36 C37 -174.28(18) . . . . ? P3 C40 C41 C42 179.43(19) . . . . ? P3 C40 C45 C44 -179.51(18) . . . . ? P3 C46 C47 C48 -178.42(16) . . . . ? P3 C46 C51 C50 179.52(16) . . . . ? N1 C1 C2 C3 1.1(3) . . . . ? N2 C18 C19 C20 1.0(3) . . . . ? N3 C35 C36 C37 0.1(3) . . . . ? C1 P1 C6 C7 -92.94(16) . . . . ? C1 P1 C6 C11 88.77(19) . . . . ? C1 P1 C12 C13 11.3(2) . . . . ? C1 P1 C12 C17 -172.71(16) . . . . ? C1 N1 C5 C4 1.8(3) . . . . ? C1 C2 C3 C4 0.4(4) . . . . ? C2 C3 C4 C5 -0.7(4) . . . . ? C3 C4 C5 N1 -0.3(4) . . . . ? C5 N1 C1 P1 177.54(16) . . . . ? C5 N1 C1 C2 -2.1(3) . . . . ? C6 P1 C1 N1 173.44(14) . . . . ? C6 P1 C1 C2 -6.9(2) . . . . ? C6 P1 C12 C13 120.48(19) . . . . ? C6 P1 C12 C17 -63.53(18) . . . . ? C6 C7 C8 C9 1.2(3) . . . . ? C7 C6 C11 C10 -0.8(3) . . . . ? C7 C8 C9 C10 -1.3(3) . . . . ? C8 C9 C10 C11 0.3(4) . . . . ? C9 C10 C11 C6 0.7(4) . . . . ? C11 C6 C7 C8 -0.2(3) . . . . ? C12 P1 C1 N1 -77.35(16) . . . . ? C12 P1 C1 C2 102.31(19) . . . . ? C12 P1 C6 C7 159.74(15) . . . . ? C12 P1 C6 C11 -18.6(2) . . . . ? C12 C13 C14 C15 0.4(4) . . . . ? C13 C12 C17 C16 -1.4(3) . . . . ? C13 C14 C15 C16 -0.8(4) . . . . ? C14 C15 C16 C17 0.2(4) . . . . ? C15 C16 C17 C12 0.9(4) . . . . ? C17 C12 C13 C14 0.7(4) . . . . ? C18 P2 C23 C24 78.56(18) . . . . ? C18 P2 C23 C28 -100.49(18) . . . . ? C18 P2 C29 C30 14.6(2) . . . . ? C18 P2 C29 C34 -165.11(16) . . . . ? C18 N2 C22 C21 0.0(3) . . . . ? C18 C19 C20 C21 -0.3(4) . . . . ? C19 C20 C21 C22 -0.5(4) . . . . ? C20 C21 C22 N2 0.7(3) . . . . ? C22 N2 C18 P2 174.84(14) . . . . ? C22 N2 C18 C19 -0.8(3) . . . . ? C23 P2 C18 N2 168.70(14) . . . . ? C23 P2 C18 C19 -15.7(2) . . . . ? C23 P2 C29 C30 120.83(19) . . . . ? C23 P2 C29 C34 -58.88(17) . . . . ? C23 C24 C25 C26 1.0(4) . . . . ? C24 C23 C28 C27 -0.9(3) . . . . ? C24 C25 C26 C27 -0.8(4) . . . . ? C25 C26 C27 C28 -0.2(4) . . . . ? C26 C27 C28 C23 1.1(4) . . . . ? C28 C23 C24 C25 -0.1(3) . . . . ? C29 P2 C18 N2 -86.15(15) . . . . ? C29 P2 C18 C19 89.43(19) . . . . ? C29 P2 C23 C24 -25.60(19) . . . . ? C29 P2 C23 C28 155.35(17) . . . . ? C29 C30 C31 C32 -0.1(4) . . . . ? C30 C29 C34 C33 -1.1(3) . . . . ? C30 C31 C32 C33 -0.5(4) . . . . ? C31 C32 C33 C34 0.3(4) . . . . ? C32 C33 C34 C29 0.5(3) . . . . ? C34 C29 C30 C31 0.9(3) . . . . ? C35 P3 C40 C41 -85.62(19) . . . . ? C35 P3 C40 C45 93.06(18) . . . . ? C35 P3 C46 C47 -9.78(19) . . . . ? C35 P3 C46 C51 172.27(15) . . . . ? C35 N3 C39 C38 -2.8(3) . . . . ? C35 C36 C37 C38 -2.2(4) . . . . ? C36 C37 C38 C39 1.8(4) . . . . ? C37 C38 C39 N3 0.7(4) . . . . ? C39 N3 C35 P3 177.17(15) . . . . ? C39 N3 C35 C36 2.4(3) . . . . ? C40 P3 C35 N3 176.19(15) . . . . ? C40 P3 C35 C36 -9.0(2) . . . . ? C40 P3 C46 C47 -117.80(17) . . . . ? C40 P3 C46 C51 64.25(16) . . . . ? C40 C41 C42 C43 -0.2(4) . . . . ? C41 C40 C45 C44 -0.8(3) . . . . ? C41 C42 C43 C44 -0.3(4) . . . . ? C42 C43 C44 C45 0.2(4) . . . . ? C43 C44 C45 C40 0.3(4) . . . . ? C45 C40 C41 C42 0.8(3) . . . . ? C46 P3 C35 N3 68.05(16) . . . . ? C46 P3 C35 C36 -117.18(18) . . . . ? C46 P3 C40 C41 24.3(2) . . . . ? C46 P3 C40 C45 -157.04(17) . . . . ? C46 C47 C48 C49 -0.7(3) . . . . ? C47 C46 C51 C50 1.5(3) . . . . ? C47 C48 C49 C50 1.1(3) . . . . ? C48 C49 C50 C51 -0.1(3) . . . . ? C49 C50 C51 C46 -1.1(3) . . . . ? C51 C46 C47 C48 -0.5(3) . . . . ?